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 1b6c_1_H DATA FIRST_RESID 175 DATA SEQUENCE TTLKDLIYDM TTSGSGSGLP LLVQRTIART IVLQESIGKG RFGEVWRGKW DATA SEQUENCE RGEEVAVKIF SSREERSWFR EAEIYQTVML RHENILGFIA ADNKDNGTWT DATA SEQUENCE QLWLVSDYHE HGSLFDYLNR YTVTVEGMIK LALSTASGLA HLHMEIVGTQ DATA SEQUENCE GKPAIAHRDL KSKNILVKKN GTCCIADLGL AVRHDSATDT IDIAPNHRVG DATA SEQUENCE TKRYMAPEVL DDSINMKHFE SFKRADIYAM GLVFWEIARR CSIGGIHEDY DATA SEQUENCE QLPYYDLVPS DPSVEEMRKV VCEQKLRPNI PNRWQSCEAL RVMAKIMREC DATA SEQUENCE WYANGAARLT ALRIKKTLSQ LSQQEG 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 175 T HA 0.000 nan 4.350 nan 0.000 0.228 175 T C 0.000 174.773 174.700 0.122 0.000 1.109 175 T CA 0.000 62.148 62.100 0.080 0.000 1.349 175 T CB 0.000 68.913 68.868 0.075 0.000 0.612 176 T N -0.187 114.430 114.554 0.104 0.000 2.849 176 T HA 0.473 4.831 4.350 0.013 0.000 0.284 176 T C 1.220 175.983 174.700 0.105 0.000 1.004 176 T CA -0.801 61.370 62.100 0.119 0.000 1.021 176 T CB 0.494 69.405 68.868 0.073 0.000 1.013 176 T HN 0.465 nan 8.240 nan 0.000 0.527 177 L N 0.587 121.856 121.223 0.077 0.000 2.191 177 L HA 0.067 4.415 4.340 0.013 0.000 0.212 177 L C 2.562 179.400 176.870 -0.052 0.000 1.103 177 L CA 1.712 56.512 54.840 -0.066 0.000 0.769 177 L CB -1.153 40.822 42.059 -0.139 0.000 0.908 177 L HN 0.893 nan 8.230 nan 0.000 0.438 178 K N -0.982 119.417 120.400 -0.003 0.000 2.167 178 K HA -0.121 4.206 4.320 0.013 0.000 0.203 178 K C 1.591 178.226 176.600 0.059 0.000 1.052 178 K CA 1.060 57.357 56.287 0.015 0.000 0.956 178 K CB 0.081 32.591 32.500 0.017 0.000 0.735 178 K HN 0.304 nan 8.250 nan 0.000 0.451 179 D N 1.129 121.568 120.400 0.065 0.000 2.097 179 D HA -0.180 4.467 4.640 0.013 0.000 0.195 179 D C 1.970 178.343 176.300 0.120 0.000 0.989 179 D CA 0.851 54.913 54.000 0.104 0.000 0.827 179 D CB -0.141 40.710 40.800 0.085 0.000 0.966 179 D HN 0.116 nan 8.370 nan 0.000 0.456 180 L N 1.417 122.679 121.223 0.064 0.000 1.990 180 L HA -0.175 4.172 4.340 0.013 0.000 0.213 180 L C 2.398 179.271 176.870 0.005 0.000 1.072 180 L CA 1.345 56.201 54.840 0.026 0.000 0.755 180 L CB -0.635 41.410 42.059 -0.024 0.000 0.889 180 L HN 0.028 nan 8.230 nan 0.000 0.432 181 I N -2.131 118.437 120.570 -0.002 0.000 2.335 181 I HA -0.362 3.815 4.170 0.013 0.000 0.251 181 I C 2.310 178.449 176.117 0.037 0.000 1.129 181 I CA 1.454 62.752 61.300 -0.003 0.000 1.402 181 I CB -0.406 37.593 38.000 -0.001 0.000 1.069 181 I HN 0.343 nan 8.210 nan 0.000 0.424 182 Y N 1.841 122.135 120.300 -0.011 0.000 2.220 182 Y HA -0.228 4.329 4.550 0.013 0.000 0.291 182 Y C 2.200 178.101 175.900 0.001 0.000 1.129 182 Y CA 1.519 59.618 58.100 -0.000 0.000 1.161 182 Y CB -0.250 38.211 38.460 0.002 0.000 0.997 182 Y HN 0.175 nan 8.280 nan 0.000 0.522 183 D N 0.023 120.378 120.400 -0.076 0.000 2.144 183 D HA -0.184 4.464 4.640 0.013 0.000 0.199 183 D C 1.821 178.029 176.300 -0.153 0.000 0.984 183 D CA 1.657 55.584 54.000 -0.123 0.000 0.834 183 D CB -0.328 40.476 40.800 0.005 0.000 0.955 183 D HN 0.437 nan 8.370 nan 0.000 0.465 184 M N 0.466 120.001 119.600 -0.107 0.000 2.628 184 M HA 0.017 4.505 4.480 0.013 0.000 0.232 184 M C 0.230 176.466 176.300 -0.106 0.000 1.128 184 M CA 0.325 55.572 55.300 -0.088 0.000 1.040 184 M CB 0.122 32.688 32.600 -0.056 0.000 1.608 184 M HN -0.262 nan 8.290 nan 0.000 0.507 185 T N 1.516 115.967 114.554 -0.173 0.000 2.901 185 T HA 0.219 4.577 4.350 0.013 0.000 0.301 185 T C 0.213 174.831 174.700 -0.136 0.000 1.012 185 T CA 0.421 62.429 62.100 -0.154 0.000 1.135 185 T CB 0.765 69.501 68.868 -0.219 0.000 0.936 185 T HN 0.150 nan 8.240 nan 0.000 0.539 186 T N 1.826 116.332 114.554 -0.081 0.000 2.900 186 T HA 0.406 4.764 4.350 0.013 0.000 0.303 186 T C -0.089 174.587 174.700 -0.040 0.000 1.142 186 T CA -0.981 61.082 62.100 -0.062 0.000 1.007 186 T CB 1.430 70.270 68.868 -0.047 0.000 1.156 186 T HN 0.660 nan 8.240 nan 0.000 0.490 187 S N 0.941 116.622 115.700 -0.031 0.000 2.596 187 S HA 0.406 4.884 4.470 0.013 0.000 0.298 187 S C 1.460 176.049 174.600 -0.019 0.000 1.255 187 S CA 0.441 58.629 58.200 -0.019 0.000 1.083 187 S CB -0.146 63.045 63.200 -0.015 0.000 0.837 187 S HN 1.708 nan 8.310 nan 0.000 0.499 188 G N 2.276 111.067 108.800 -0.015 0.000 2.253 188 G HA2 -0.222 3.746 3.960 0.013 0.000 0.209 188 G HA3 -0.222 3.746 3.960 0.013 0.000 0.209 188 G C 0.195 175.087 174.900 -0.015 0.000 0.997 188 G CA -0.045 45.045 45.100 -0.016 0.000 0.640 188 G HN 1.742 nan 8.290 nan 0.000 0.496 189 S N 0.400 116.093 115.700 -0.013 0.000 2.617 189 S HA 0.737 5.215 4.470 0.013 0.000 0.269 189 S C 0.991 175.597 174.600 0.009 0.000 1.292 189 S CA 0.412 58.609 58.200 -0.005 0.000 1.010 189 S CB 1.874 65.067 63.200 -0.012 0.000 0.944 189 S HN 1.528 nan 8.310 nan 0.000 0.536 190 G N 0.380 109.194 108.800 0.024 0.000 2.543 190 G HA2 0.400 4.367 3.960 0.013 0.000 0.267 190 G HA3 0.400 4.367 3.960 0.013 0.000 0.267 190 G C 0.762 175.717 174.900 0.091 0.000 1.406 190 G CA -0.435 44.688 45.100 0.038 0.000 1.048 190 G HN 0.698 nan 8.290 nan 0.000 0.548 191 S N -0.700 115.082 115.700 0.136 0.000 2.399 191 S HA 0.023 4.501 4.470 0.013 0.000 0.231 191 S C 1.495 176.245 174.600 0.251 0.000 1.022 191 S CA 1.183 59.510 58.200 0.212 0.000 0.983 191 S CB -0.272 63.097 63.200 0.283 0.000 0.803 191 S HN 0.850 nan 8.310 nan 0.000 0.480 192 G N 0.296 109.315 108.800 0.365 0.000 2.940 192 G HA2 0.629 4.596 3.960 0.013 0.000 0.164 192 G HA3 0.629 4.596 3.960 0.013 0.000 0.164 192 G C -0.390 174.526 174.900 0.027 0.000 1.326 192 G CA -0.872 44.305 45.100 0.129 0.000 1.020 192 G HN 0.247 nan 8.290 nan 0.000 0.586 193 L N 1.322 122.495 121.223 -0.083 0.000 2.472 193 L HA 0.262 4.610 4.340 0.013 0.000 0.260 193 L C -1.947 174.907 176.870 -0.026 0.000 1.209 193 L CA -1.360 53.432 54.840 -0.079 0.000 0.817 193 L CB 0.706 42.675 42.059 -0.151 0.000 1.106 193 L HN 0.216 nan 8.230 nan 0.000 0.479 194 P HA -0.023 nan 4.420 nan 0.000 0.270 194 P C 0.427 177.720 177.300 -0.012 0.000 1.223 194 P CA -0.444 62.646 63.100 -0.016 0.000 0.785 194 P CB 0.536 32.222 31.700 -0.023 0.000 0.923 195 L N 3.025 124.246 121.223 -0.003 0.000 1.987 195 L HA -0.273 4.075 4.340 0.013 0.000 0.230 195 L C 1.778 178.646 176.870 -0.005 0.000 1.089 195 L CA 2.363 57.204 54.840 0.002 0.000 0.802 195 L CB -1.555 40.505 42.059 0.002 0.000 0.905 195 L HN 0.278 nan 8.230 nan 0.000 0.441 196 L N -1.118 120.100 121.223 -0.008 0.000 2.131 196 L HA -0.152 4.196 4.340 0.013 0.000 0.210 196 L C 2.389 179.248 176.870 -0.018 0.000 1.092 196 L CA 1.273 56.107 54.840 -0.010 0.000 0.759 196 L CB -0.980 41.075 42.059 -0.007 0.000 0.903 196 L HN 0.190 nan 8.230 nan 0.000 0.435 197 V N -1.201 118.697 119.914 -0.028 0.000 2.626 197 V HA -0.255 3.873 4.120 0.013 0.000 0.252 197 V C 2.418 178.468 176.094 -0.072 0.000 1.067 197 V CA 1.137 63.410 62.300 -0.044 0.000 1.081 197 V CB -0.616 31.172 31.823 -0.057 0.000 0.686 197 V HN 0.518 nan 8.190 nan 0.000 0.468 198 Q N -0.051 119.710 119.800 -0.065 0.000 2.084 198 Q HA -0.249 4.099 4.340 0.013 0.000 0.202 198 Q C 2.491 178.455 176.000 -0.060 0.000 0.978 198 Q CA 1.928 57.684 55.803 -0.079 0.000 0.844 198 Q CB -0.222 28.494 28.738 -0.037 0.000 0.898 198 Q HN 0.555 nan 8.270 nan 0.000 0.426 199 R N -0.040 120.437 120.500 -0.038 0.000 2.090 199 R HA -0.095 4.253 4.340 0.013 0.000 0.228 199 R C 2.172 178.446 176.300 -0.043 0.000 1.110 199 R CA 1.582 57.654 56.100 -0.047 0.000 0.973 199 R CB -0.108 30.167 30.300 -0.040 0.000 0.869 199 R HN 0.138 nan 8.270 nan 0.000 0.440 200 T N 1.219 115.759 114.554 -0.022 0.000 2.635 200 T HA -0.179 4.179 4.350 0.013 0.000 0.267 200 T C 1.747 176.479 174.700 0.054 0.000 1.040 200 T CA 1.842 63.953 62.100 0.017 0.000 1.156 200 T CB -0.136 68.751 68.868 0.031 0.000 0.863 200 T HN 0.207 nan 8.240 nan 0.000 0.430 201 I N 0.865 121.424 120.570 -0.019 0.000 2.286 201 I HA -0.110 4.068 4.170 0.013 0.000 0.245 201 I C 2.943 179.067 176.117 0.012 0.000 1.104 201 I CA 0.928 62.182 61.300 -0.077 0.000 1.397 201 I CB -0.566 37.156 38.000 -0.463 0.000 1.072 201 I HN 0.197 nan 8.210 nan 0.000 0.417 202 A N 1.130 123.940 122.820 -0.018 0.000 1.917 202 A HA -0.209 4.118 4.320 0.013 0.000 0.219 202 A C 2.296 179.843 177.584 -0.062 0.000 1.182 202 A CA 1.513 53.570 52.037 0.033 0.000 0.633 202 A CB -0.473 18.508 19.000 -0.030 0.000 0.819 202 A HN 0.287 nan 8.150 nan 0.000 0.448 203 R N -0.652 119.788 120.500 -0.100 0.000 2.189 203 R HA -0.015 4.333 4.340 0.013 0.000 0.218 203 R C 1.348 177.651 176.300 0.006 0.000 1.074 203 R CA 1.443 57.468 56.100 -0.125 0.000 0.991 203 R CB -1.033 29.202 30.300 -0.109 0.000 0.883 203 R HN 0.527 nan 8.270 nan 0.000 0.457 204 T N 0.859 115.487 114.554 0.124 0.000 3.081 204 T HA 0.241 4.599 4.350 0.013 0.000 0.250 204 T C 1.024 175.872 174.700 0.247 0.000 1.100 204 T CA -0.031 62.181 62.100 0.186 0.000 1.038 204 T CB 0.153 69.195 68.868 0.289 0.000 0.962 204 T HN 0.033 nan 8.240 nan 0.000 0.516 205 I N 2.302 123.056 120.570 0.308 0.000 2.588 205 I HA 0.097 4.275 4.170 0.013 0.000 0.283 205 I C -0.176 176.085 176.117 0.239 0.000 1.119 205 I CA -0.283 61.215 61.300 0.330 0.000 1.419 205 I CB 0.925 39.166 38.000 0.402 0.000 1.394 205 I HN -0.120 nan 8.210 nan 0.000 0.562 206 V N 7.745 127.758 119.914 0.166 0.000 2.318 206 V HA 0.255 4.383 4.120 0.013 0.000 0.271 206 V C 0.368 176.523 176.094 0.101 0.000 1.030 206 V CA -0.629 61.739 62.300 0.112 0.000 0.844 206 V CB 0.839 32.700 31.823 0.063 0.000 1.015 206 V HN 0.464 nan 8.190 nan 0.000 0.460 207 L N 4.665 125.942 121.223 0.090 0.000 2.453 207 L HA 0.169 4.516 4.340 0.013 0.000 0.272 207 L C 1.165 178.121 176.870 0.143 0.000 1.182 207 L CA 0.106 54.991 54.840 0.075 0.000 0.858 207 L CB 0.633 42.629 42.059 -0.104 0.000 1.120 207 L HN 0.695 nan 8.230 nan 0.000 0.474 208 Q N 2.057 121.978 119.800 0.201 0.000 2.622 208 Q HA 0.223 4.571 4.340 0.013 0.000 0.208 208 Q C -0.311 175.823 176.000 0.224 0.000 0.911 208 Q CA 0.684 56.582 55.803 0.158 0.000 0.893 208 Q CB 0.643 29.412 28.738 0.052 0.000 1.124 208 Q HN 0.693 nan 8.270 nan 0.000 0.634 209 E N -0.013 120.310 120.200 0.204 0.000 2.366 209 E HA 0.381 4.739 4.350 0.013 0.000 0.278 209 E C -1.378 175.008 176.600 -0.357 0.000 0.923 209 E CA -0.421 55.981 56.400 0.003 0.000 0.761 209 E CB 2.023 31.694 29.700 -0.049 0.000 1.231 209 E HN -0.062 nan 8.360 nan 0.000 0.443 210 S N 1.572 116.718 115.700 -0.924 0.000 2.531 210 S HA 0.194 4.672 4.470 0.013 0.000 0.279 210 S C 0.597 174.855 174.600 -0.570 0.000 1.305 210 S CA -0.188 57.200 58.200 -1.353 0.000 1.058 210 S CB 0.147 62.632 63.200 -1.193 0.000 0.899 210 S HN 0.601 nan 8.310 nan 0.000 0.493 211 I N 3.776 124.091 120.570 -0.424 0.000 2.729 211 I HA 0.331 4.508 4.170 0.013 0.000 0.256 211 I C 1.302 177.341 176.117 -0.130 0.000 1.115 211 I CA 0.164 61.366 61.300 -0.163 0.000 1.446 211 I CB 0.053 38.041 38.000 -0.020 0.000 1.176 211 I HN 0.703 nan 8.210 nan 0.000 0.446 212 G N 0.870 109.579 108.800 -0.151 0.000 2.733 212 G HA2 0.476 4.444 3.960 0.013 0.000 0.297 212 G HA3 0.476 4.444 3.960 0.013 0.000 0.297 212 G C -1.063 173.779 174.900 -0.096 0.000 1.422 212 G CA -0.509 44.538 45.100 -0.089 0.000 0.942 212 G HN -0.052 nan 8.290 nan 0.000 0.510 213 K N 1.643 122.005 120.400 -0.064 0.000 2.533 213 K HA 0.394 4.722 4.320 0.013 0.000 0.207 213 K C 0.817 177.404 176.600 -0.023 0.000 1.052 213 K CA -0.560 55.703 56.287 -0.041 0.000 1.030 213 K CB 1.579 34.057 32.500 -0.036 0.000 1.522 213 K HN 0.586 nan 8.250 nan 0.000 0.543 214 G N 0.708 109.501 108.800 -0.012 0.000 2.631 214 G HA2 -0.028 3.940 3.960 0.013 0.000 0.271 214 G HA3 -0.028 3.940 3.960 0.013 0.000 0.271 214 G C 0.716 175.599 174.900 -0.029 0.000 1.302 214 G CA -0.458 44.645 45.100 0.004 0.000 1.002 214 G HN 0.505 nan 8.290 nan 0.000 0.519 215 R N -1.001 119.461 120.500 -0.062 0.000 2.120 215 R HA -0.067 4.281 4.340 0.013 0.000 0.234 215 R C 0.301 176.307 176.300 -0.490 0.000 1.123 215 R CA 1.057 56.965 56.100 -0.320 0.000 0.975 215 R CB -0.172 29.826 30.300 -0.503 0.000 0.866 215 R HN 0.409 nan 8.270 nan 0.000 0.446 216 F N 0.964 120.914 119.950 -0.000 0.000 2.461 216 F HA 0.399 4.932 4.527 0.010 0.000 0.321 216 F C 0.928 176.638 175.800 -0.151 0.000 1.203 216 F CA -0.237 57.758 58.000 -0.008 0.000 1.238 216 F CB 0.619 39.642 39.000 0.039 0.000 1.528 216 F HN 0.149 nan 8.300 nan 0.000 0.554 217 G N 0.807 109.624 108.800 0.027 0.000 2.814 217 G HA2 -0.196 3.772 3.960 0.013 0.000 0.677 217 G HA3 -0.196 3.772 3.960 0.013 0.000 0.677 217 G C -0.558 174.339 174.900 -0.004 0.000 1.429 217 G CA -1.077 44.032 45.100 0.014 0.000 0.868 217 G HN 0.404 nan 8.290 nan 0.000 0.553 218 E N -1.338 118.908 120.200 0.077 0.000 2.349 218 E HA 0.498 4.856 4.350 0.013 0.000 0.265 218 E C -0.095 176.568 176.600 0.105 0.000 1.064 218 E CA -0.640 55.816 56.400 0.093 0.000 0.886 218 E CB 1.824 31.682 29.700 0.263 0.000 1.036 218 E HN 0.426 nan 8.360 nan 0.000 0.413 219 V N 2.609 122.524 119.914 0.003 0.000 2.409 219 V HA 0.288 4.415 4.120 0.013 0.000 0.291 219 V C -1.095 174.972 176.094 -0.045 0.000 1.020 219 V CA -0.754 61.571 62.300 0.041 0.000 0.848 219 V CB 0.553 32.388 31.823 0.021 0.000 0.990 219 V HN 0.589 nan 8.190 nan 0.000 0.430 220 W N 3.057 124.306 121.300 -0.084 0.000 2.689 220 W HA 0.671 5.353 4.660 0.036 0.000 0.340 220 W C 0.236 176.706 176.519 -0.081 0.000 1.060 220 W CA -0.888 56.406 57.345 -0.085 0.000 1.218 220 W CB 1.340 30.713 29.460 -0.146 0.000 1.410 220 W HN 0.423 nan 8.180 nan 0.000 0.528 221 R N 1.652 122.214 120.500 0.103 0.000 2.265 221 R HA 0.677 5.025 4.340 0.013 0.000 0.314 221 R C 0.013 176.300 176.300 -0.020 0.000 1.053 221 R CA -0.094 55.954 56.100 -0.088 0.000 0.931 221 R CB 0.269 30.419 30.300 -0.249 0.000 1.024 221 R HN 0.708 nan 8.270 nan 0.000 0.457 222 G N 2.876 111.640 108.800 -0.060 0.000 2.605 222 G HA2 0.422 4.390 3.960 0.013 0.000 0.296 222 G HA3 0.422 4.390 3.960 0.013 0.000 0.296 222 G C -1.421 173.480 174.900 0.002 0.000 1.304 222 G CA -0.776 44.328 45.100 0.007 0.000 0.941 222 G HN 0.496 nan 8.290 nan 0.000 0.475 223 K N -0.528 119.905 120.400 0.055 0.000 2.318 223 K HA 0.418 4.746 4.320 0.013 0.000 0.249 223 K C -1.902 174.805 176.600 0.177 0.000 0.942 223 K CA -0.688 55.645 56.287 0.077 0.000 0.808 223 K CB 3.038 35.552 32.500 0.024 0.000 1.189 223 K HN 0.493 nan 8.250 nan 0.000 0.428 224 W N 3.638 124.938 121.300 -0.001 0.000 2.499 224 W HA 0.283 4.949 4.660 0.009 0.000 0.320 224 W C -0.470 176.050 176.519 0.001 0.000 1.010 224 W CA -0.490 56.860 57.345 0.009 0.000 1.267 224 W CB 0.753 30.219 29.460 0.009 0.000 1.316 224 W HN 0.670 nan 8.180 nan 0.000 0.431 225 R N 4.851 124.988 120.500 -0.604 0.000 3.322 225 R HA -0.232 4.116 4.340 0.013 0.000 0.253 225 R C 1.166 177.312 176.300 -0.258 0.000 0.987 225 R CA 1.351 57.095 56.100 -0.593 0.000 0.666 225 R CB -1.592 28.058 30.300 -1.083 0.000 1.072 225 R HN 1.354 nan 8.270 nan 0.000 0.447 226 G N -0.302 108.421 108.800 -0.127 0.000 2.458 226 G HA2 -0.415 3.553 3.960 0.013 0.000 0.237 226 G HA3 -0.415 3.553 3.960 0.013 0.000 0.237 226 G C 0.073 174.977 174.900 0.007 0.000 1.113 226 G CA 0.479 45.548 45.100 -0.052 0.000 0.655 226 G HN 0.541 nan 8.290 nan 0.000 0.513 227 E N 1.852 122.090 120.200 0.063 0.000 2.376 227 E HA 0.338 4.696 4.350 0.013 0.000 0.266 227 E C 0.188 176.843 176.600 0.092 0.000 1.009 227 E CA -0.164 56.301 56.400 0.109 0.000 0.902 227 E CB 0.202 30.025 29.700 0.206 0.000 0.972 227 E HN 0.549 nan 8.360 nan 0.000 0.439 228 E N 2.028 122.250 120.200 0.037 0.000 2.360 228 E HA 0.217 4.575 4.350 0.013 0.000 0.269 228 E C -0.735 175.867 176.600 0.003 0.000 1.022 228 E CA -0.208 56.166 56.400 -0.043 0.000 0.887 228 E CB 1.798 31.424 29.700 -0.124 0.000 0.990 228 E HN 0.160 nan 8.360 nan 0.000 0.426 229 V N 1.227 121.120 119.914 -0.035 0.000 3.181 229 V HA 0.721 4.849 4.120 0.013 0.000 0.308 229 V C -1.546 174.562 176.094 0.023 0.000 1.214 229 V CA -0.598 61.716 62.300 0.023 0.000 1.053 229 V CB 2.250 34.096 31.823 0.039 0.000 1.069 229 V HN 0.746 nan 8.190 nan 0.000 0.441 230 A N 2.672 125.538 122.820 0.077 0.000 2.318 230 A HA 0.837 5.165 4.320 0.013 0.000 0.324 230 A C -1.307 176.309 177.584 0.053 0.000 1.170 230 A CA -0.473 51.633 52.037 0.115 0.000 0.810 230 A CB 1.585 20.699 19.000 0.189 0.000 1.198 230 A HN 0.948 nan 8.150 nan 0.000 0.484 231 V N 3.091 123.017 119.914 0.020 0.000 2.376 231 V HA 0.350 4.478 4.120 0.013 0.000 0.287 231 V C 0.038 176.104 176.094 -0.047 0.000 1.015 231 V CA -0.633 61.607 62.300 -0.101 0.000 0.834 231 V CB 1.379 32.941 31.823 -0.436 0.000 1.001 231 V HN 0.896 nan 8.190 nan 0.000 0.428 232 K N 5.390 125.822 120.400 0.054 0.000 2.234 232 K HA 0.607 4.935 4.320 0.013 0.000 0.277 232 K C -0.943 175.721 176.600 0.106 0.000 1.038 232 K CA -0.522 55.808 56.287 0.072 0.000 0.888 232 K CB 0.933 33.489 32.500 0.093 0.000 1.091 232 K HN 0.640 nan 8.250 nan 0.000 0.467 233 I N 5.777 126.362 120.570 0.024 0.000 2.328 233 I HA 0.211 4.389 4.170 0.013 0.000 0.287 233 I C -0.524 175.702 176.117 0.182 0.000 1.012 233 I CA -0.794 60.560 61.300 0.089 0.000 1.195 233 I CB 0.462 38.440 38.000 -0.036 0.000 1.350 233 I HN 0.431 nan 8.210 nan 0.000 0.464 234 F N 3.656 123.705 119.950 0.164 0.000 2.382 234 F HA 0.294 4.831 4.527 0.018 0.000 0.331 234 F C 1.140 177.022 175.800 0.136 0.000 1.121 234 F CA -0.311 57.804 58.000 0.191 0.000 1.183 234 F CB 1.130 40.278 39.000 0.247 0.000 1.207 234 F HN 0.407 nan 8.300 nan 0.000 0.555 235 S N -0.024 115.874 115.700 0.331 0.000 2.646 235 S HA 0.255 4.733 4.470 0.013 0.000 0.276 235 S C 0.996 175.728 174.600 0.220 0.000 1.222 235 S CA -0.561 57.778 58.200 0.231 0.000 1.014 235 S CB 1.400 64.706 63.200 0.176 0.000 0.991 235 S HN 0.586 nan 8.310 nan 0.000 0.533 236 S N 1.358 117.152 115.700 0.158 0.000 2.406 236 S HA -0.270 4.208 4.470 0.013 0.000 0.242 236 S C 1.944 176.640 174.600 0.159 0.000 1.079 236 S CA 1.948 60.224 58.200 0.128 0.000 1.133 236 S CB -0.538 62.725 63.200 0.105 0.000 1.005 236 S HN 0.708 nan 8.310 nan 0.000 0.443 237 R N 0.688 121.291 120.500 0.171 0.000 2.159 237 R HA -0.103 4.245 4.340 0.013 0.000 0.237 237 R C 1.057 177.532 176.300 0.291 0.000 1.131 237 R CA 1.339 57.558 56.100 0.199 0.000 0.982 237 R CB -0.193 30.197 30.300 0.150 0.000 0.868 237 R HN 0.463 nan 8.270 nan 0.000 0.453 238 E N 0.033 120.455 120.200 0.369 0.000 2.451 238 E HA -0.028 4.330 4.350 0.013 0.000 0.194 238 E C 0.944 177.768 176.600 0.373 0.000 1.027 238 E CA -0.127 56.561 56.400 0.479 0.000 0.914 238 E CB 0.234 30.413 29.700 0.798 0.000 1.054 238 E HN 0.122 nan 8.360 nan 0.000 0.461 239 E N 1.792 122.159 120.200 0.277 0.000 2.147 239 E HA -0.269 4.089 4.350 0.013 0.000 0.199 239 E C 1.301 178.094 176.600 0.321 0.000 1.005 239 E CA 1.158 57.706 56.400 0.246 0.000 0.810 239 E CB 0.184 29.977 29.700 0.155 0.000 0.736 239 E HN 0.134 nan 8.360 nan 0.000 0.460 240 R N -0.049 120.591 120.500 0.233 0.000 2.115 240 R HA 0.037 4.385 4.340 0.013 0.000 0.226 240 R C 2.524 178.925 176.300 0.169 0.000 1.100 240 R CA 0.905 57.111 56.100 0.178 0.000 0.980 240 R CB -0.562 29.789 30.300 0.085 0.000 0.875 240 R HN 0.110 nan 8.270 nan 0.000 0.445 241 S N -0.090 115.713 115.700 0.170 0.000 2.377 241 S HA -0.117 4.360 4.470 0.013 0.000 0.223 241 S C 1.438 175.987 174.600 -0.085 0.000 1.030 241 S CA 0.701 58.953 58.200 0.087 0.000 0.970 241 S CB -0.282 63.033 63.200 0.192 0.000 0.830 241 S HN 0.491 nan 8.310 nan 0.000 0.473 242 W N 1.912 122.898 121.300 -0.524 0.000 2.317 242 W HA -0.218 4.448 4.660 0.011 0.000 0.318 242 W C 1.817 178.144 176.519 -0.321 0.000 1.227 242 W CA 1.357 58.151 57.345 -0.918 0.000 1.269 242 W CB -0.759 28.215 29.460 -0.810 0.000 1.155 242 W HN 0.267 nan 8.180 nan 0.000 0.484 243 F N 1.330 121.174 119.950 -0.177 0.000 2.095 243 F HA -0.207 4.327 4.527 0.013 0.000 0.298 243 F C 2.694 178.283 175.800 -0.352 0.000 1.104 243 F CA 2.441 60.242 58.000 -0.331 0.000 1.232 243 F CB -0.623 38.372 39.000 -0.009 0.000 0.987 243 F HN -0.259 nan 8.300 nan 0.000 0.475 244 R N 0.876 121.345 120.500 -0.052 0.000 2.066 244 R HA -0.181 4.167 4.340 0.013 0.000 0.232 244 R C 2.262 178.391 176.300 -0.285 0.000 1.131 244 R CA 1.919 57.945 56.100 -0.123 0.000 0.955 244 R CB -0.926 29.344 30.300 -0.049 0.000 0.851 244 R HN 0.502 nan 8.270 nan 0.000 0.432 245 E N -0.259 119.778 120.200 -0.272 0.000 2.058 245 E HA -0.184 4.174 4.350 0.013 0.000 0.194 245 E C 1.763 178.167 176.600 -0.328 0.000 0.997 245 E CA 1.674 57.925 56.400 -0.249 0.000 0.801 245 E CB -0.152 29.505 29.700 -0.072 0.000 0.746 245 E HN 0.350 nan 8.360 nan 0.000 0.450 246 A N 0.949 123.466 122.820 -0.504 0.000 1.902 246 A HA -0.264 4.064 4.320 0.013 0.000 0.217 246 A C 2.120 179.329 177.584 -0.623 0.000 1.181 246 A CA 1.806 53.468 52.037 -0.625 0.000 0.623 246 A CB -0.731 17.747 19.000 -0.869 0.000 0.818 246 A HN 0.523 nan 8.150 nan 0.000 0.443 247 E N -0.247 119.552 120.200 -0.668 0.000 2.118 247 E HA -0.180 4.178 4.350 0.013 0.000 0.195 247 E C 1.842 178.216 176.600 -0.377 0.000 0.992 247 E CA 1.333 57.405 56.400 -0.547 0.000 0.804 247 E CB -0.217 29.162 29.700 -0.535 0.000 0.741 247 E HN 0.670 nan 8.360 nan 0.000 0.458 248 I N -0.118 120.227 120.570 -0.376 0.000 2.233 248 I HA -0.236 3.942 4.170 0.013 0.000 0.243 248 I C 1.808 177.707 176.117 -0.364 0.000 1.093 248 I CA 0.844 61.934 61.300 -0.350 0.000 1.380 248 I CB -0.213 37.556 38.000 -0.385 0.000 1.067 248 I HN 0.194 nan 8.210 nan 0.000 0.413 249 Y N 0.574 120.596 120.300 -0.465 0.000 2.333 249 Y HA -0.280 4.278 4.550 0.013 0.000 0.290 249 Y C 2.630 178.257 175.900 -0.456 0.000 1.144 249 Y CA 1.359 59.135 58.100 -0.540 0.000 1.228 249 Y CB -0.394 37.401 38.460 -1.109 0.000 0.985 249 Y HN 0.228 nan 8.280 nan 0.000 0.542 250 Q N -0.105 119.514 119.800 -0.302 0.000 2.163 250 Q HA -0.084 4.264 4.340 0.013 0.000 0.198 250 Q C 2.086 178.010 176.000 -0.127 0.000 0.954 250 Q CA 1.982 57.667 55.803 -0.196 0.000 0.851 250 Q CB -0.294 28.305 28.738 -0.232 0.000 0.928 250 Q HN 0.440 nan 8.270 nan 0.000 0.459 251 T N -3.378 111.086 114.554 -0.150 0.000 3.065 251 T HA 0.279 4.636 4.350 0.013 0.000 0.252 251 T C 0.205 174.850 174.700 -0.092 0.000 1.099 251 T CA -0.046 61.988 62.100 -0.110 0.000 1.063 251 T CB 0.331 69.127 68.868 -0.119 0.000 0.948 251 T HN -0.043 nan 8.240 nan 0.000 0.506 252 V N 2.510 122.364 119.914 -0.099 0.000 2.444 252 V HA 0.507 4.635 4.120 0.013 0.000 0.294 252 V C -0.326 175.757 176.094 -0.018 0.000 1.022 252 V CA -1.123 61.134 62.300 -0.072 0.000 0.850 252 V CB 1.462 33.221 31.823 -0.108 0.000 0.992 252 V HN 0.379 nan 8.190 nan 0.000 0.426 253 M N 6.815 126.424 119.600 0.015 0.000 2.522 253 M HA 0.302 4.789 4.480 0.013 0.000 0.333 253 M C -0.834 175.538 176.300 0.120 0.000 1.632 253 M CA 0.594 55.936 55.300 0.069 0.000 1.293 253 M CB -0.612 32.027 32.600 0.065 0.000 1.857 253 M HN 0.506 nan 8.290 nan 0.000 0.456 254 L N 6.633 127.960 121.223 0.172 0.000 2.445 254 L HA 0.455 4.802 4.340 0.013 0.000 0.252 254 L C -0.351 176.686 176.870 0.278 0.000 1.105 254 L CA -0.220 54.766 54.840 0.243 0.000 0.943 254 L CB 0.279 42.481 42.059 0.239 0.000 1.277 254 L HN 0.599 nan 8.230 nan 0.000 0.465 255 R N 1.160 121.803 120.500 0.238 0.000 2.412 255 R HA 0.506 4.854 4.340 0.013 0.000 0.304 255 R C -1.172 175.222 176.300 0.156 0.000 1.066 255 R CA -0.769 55.443 56.100 0.186 0.000 0.923 255 R CB 1.761 32.147 30.300 0.144 0.000 1.156 255 R HN 0.381 nan 8.270 nan 0.000 0.513 256 H N 0.450 119.537 119.070 0.028 0.000 2.996 256 H HA 0.053 4.616 4.556 0.012 0.000 0.368 256 H C 0.702 176.008 175.328 -0.037 0.000 1.185 256 H CA -0.621 55.373 56.048 -0.090 0.000 1.160 256 H CB 1.649 31.258 29.762 -0.256 0.000 1.820 256 H HN 0.549 nan 8.280 nan 0.000 0.547 257 E N 2.286 122.333 120.200 -0.255 0.000 2.409 257 E HA -0.150 4.208 4.350 0.013 0.000 0.198 257 E C -0.309 176.340 176.600 0.081 0.000 1.024 257 E CA 1.176 57.534 56.400 -0.069 0.000 0.861 257 E CB -0.097 29.517 29.700 -0.144 0.000 0.788 257 E HN 0.650 nan 8.360 nan 0.000 0.521 258 N N 0.302 119.190 118.700 0.314 0.000 2.275 258 N HA 0.305 5.053 4.740 0.013 0.000 0.236 258 N C -0.663 174.924 175.510 0.129 0.000 1.154 258 N CA -0.138 53.023 53.050 0.185 0.000 0.866 258 N CB 0.824 39.414 38.487 0.172 0.000 1.093 258 N HN 0.068 nan 8.380 nan 0.000 0.515 259 I N 1.296 121.971 120.570 0.175 0.000 2.478 259 I HA 0.182 4.360 4.170 0.013 0.000 0.287 259 I C -0.667 175.584 176.117 0.225 0.000 1.042 259 I CA -1.196 60.218 61.300 0.190 0.000 1.067 259 I CB 2.049 40.184 38.000 0.225 0.000 1.233 259 I HN -0.049 nan 8.210 nan 0.000 0.431 260 L N 6.068 127.432 121.223 0.235 0.000 2.706 260 L HA 0.071 4.419 4.340 0.013 0.000 0.282 260 L C 0.848 177.858 176.870 0.233 0.000 1.219 260 L CA 0.631 55.623 54.840 0.253 0.000 0.935 260 L CB 0.095 42.318 42.059 0.273 0.000 1.204 260 L HN 0.723 nan 8.230 nan 0.000 0.491 261 G N 5.490 114.396 108.800 0.177 0.000 2.356 261 G HA2 0.172 4.140 3.960 0.013 0.000 0.273 261 G HA3 0.172 4.140 3.960 0.013 0.000 0.273 261 G C -0.619 174.263 174.900 -0.030 0.000 1.213 261 G CA -0.461 44.691 45.100 0.086 0.000 0.955 261 G HN 0.648 nan 8.290 nan 0.000 0.454 262 F N 3.447 123.183 119.950 -0.356 0.000 2.396 262 F HA 0.555 5.089 4.527 0.013 0.000 0.343 262 F C 0.766 176.407 175.800 -0.264 0.000 1.104 262 F CA -1.020 56.660 58.000 -0.533 0.000 1.161 262 F CB 0.955 39.279 39.000 -1.127 0.000 1.146 262 F HN 0.318 nan 8.300 nan 0.000 0.522 263 I N 3.204 123.103 120.570 -1.117 0.000 3.345 263 I HA 0.455 4.633 4.170 0.013 0.000 0.258 263 I C 0.286 175.727 176.117 -1.128 0.000 1.134 263 I CA 0.098 60.889 61.300 -0.849 0.000 1.457 263 I CB 0.140 37.846 38.000 -0.491 0.000 1.425 263 I HN 0.645 nan 8.210 nan 0.000 0.461 264 A N 0.555 122.659 122.820 -1.193 0.000 2.608 264 A HA 0.841 5.169 4.320 0.013 0.000 0.292 264 A C -1.670 175.783 177.584 -0.218 0.000 1.066 264 A CA -0.256 51.395 52.037 -0.644 0.000 0.676 264 A CB 1.140 19.969 19.000 -0.285 0.000 1.277 264 A HN 0.163 nan 8.150 nan 0.000 0.413 265 A N 0.555 123.453 122.820 0.130 0.000 2.365 265 A HA 0.836 5.164 4.320 0.013 0.000 0.318 265 A C -1.173 176.609 177.584 0.329 0.000 1.091 265 A CA -0.293 51.930 52.037 0.309 0.000 0.763 265 A CB 1.455 20.551 19.000 0.160 0.000 1.248 265 A HN 0.941 nan 8.150 nan 0.000 0.442 266 D N 0.289 120.984 120.400 0.492 0.000 2.859 266 D HA 0.328 4.976 4.640 0.013 0.000 0.223 266 D C -1.380 175.041 176.300 0.202 0.000 1.218 266 D CA -0.294 53.870 54.000 0.274 0.000 0.850 266 D CB 1.493 42.307 40.800 0.023 0.000 1.656 266 D HN 0.352 nan 8.370 nan 0.000 0.484 267 N N 2.866 121.594 118.700 0.047 0.000 2.707 267 N HA 0.165 4.913 4.740 0.013 0.000 0.235 267 N C -1.264 174.109 175.510 -0.228 0.000 1.028 267 N CA -0.350 52.600 53.050 -0.167 0.000 0.906 267 N CB 0.638 39.085 38.487 -0.068 0.000 1.131 267 N HN 0.307 nan 8.380 nan 0.000 0.509 268 K N 3.061 123.249 120.400 -0.353 0.000 2.290 268 K HA 0.107 4.435 4.320 0.013 0.000 0.250 268 K C -0.772 175.584 176.600 -0.406 0.000 1.092 268 K CA -0.670 55.378 56.287 -0.399 0.000 1.006 268 K CB 0.072 32.224 32.500 -0.580 0.000 1.549 268 K HN 0.428 nan 8.250 nan 0.000 0.436 269 D N 3.274 123.496 120.400 -0.297 0.000 2.347 269 D HA 0.095 4.743 4.640 0.013 0.000 0.235 269 D C -0.726 175.443 176.300 -0.218 0.000 1.149 269 D CA -0.432 53.404 54.000 -0.273 0.000 0.850 269 D CB 0.691 41.387 40.800 -0.174 0.000 1.061 269 D HN 0.255 nan 8.370 nan 0.000 0.487 270 N N 1.353 119.898 118.700 -0.258 0.000 2.515 270 N HA 0.199 4.947 4.740 0.013 0.000 0.279 270 N C 1.482 176.999 175.510 0.012 0.000 1.164 270 N CA -0.450 52.540 53.050 -0.101 0.000 0.982 270 N CB 1.486 39.948 38.487 -0.041 0.000 1.170 270 N HN 0.662 nan 8.380 nan 0.000 0.474 271 G N -0.244 108.579 108.800 0.040 0.000 2.601 271 G HA2 -0.246 3.722 3.960 0.013 0.000 0.214 271 G HA3 -0.246 3.722 3.960 0.013 0.000 0.214 271 G C 1.241 176.204 174.900 0.105 0.000 1.132 271 G CA 1.480 46.613 45.100 0.055 0.000 0.761 271 G HN 0.679 nan 8.290 nan 0.000 0.550 272 T N -3.373 111.300 114.554 0.197 0.000 3.045 272 T HA 0.249 4.607 4.350 0.013 0.000 0.239 272 T C 0.534 175.482 174.700 0.414 0.000 1.008 272 T CA 0.528 62.793 62.100 0.275 0.000 1.143 272 T CB 0.062 69.117 68.868 0.311 0.000 0.894 272 T HN 0.798 nan 8.240 nan 0.000 0.451 273 W N 0.972 122.268 121.300 -0.007 0.000 3.827 273 W HA 0.601 5.267 4.660 0.010 0.000 0.307 273 W C -1.522 174.990 176.519 -0.013 0.000 1.204 273 W CA -1.107 56.236 57.345 -0.003 0.000 1.250 273 W CB 0.396 29.861 29.460 0.009 0.000 1.281 273 W HN -0.130 nan 8.180 nan 0.000 0.494 274 T N 3.806 118.254 114.554 -0.176 0.000 2.932 274 T HA 0.092 4.450 4.350 0.013 0.000 0.312 274 T C -0.584 173.831 174.700 -0.475 0.000 1.071 274 T CA 0.345 62.252 62.100 -0.322 0.000 1.128 274 T CB 1.099 69.863 68.868 -0.173 0.000 0.984 274 T HN 0.538 nan 8.240 nan 0.000 0.549 275 Q N 2.035 121.551 119.800 -0.473 0.000 2.295 275 Q HA 0.387 4.735 4.340 0.013 0.000 0.259 275 Q C -1.494 174.386 176.000 -0.199 0.000 0.966 275 Q CA -0.462 55.144 55.803 -0.329 0.000 0.763 275 Q CB 0.809 29.279 28.738 -0.446 0.000 1.283 275 Q HN 0.585 nan 8.270 nan 0.000 0.445 276 L N 3.817 124.936 121.223 -0.173 0.000 2.260 276 L HA 0.423 4.771 4.340 0.013 0.000 0.289 276 L C -0.810 176.162 176.870 0.170 0.000 1.057 276 L CA -0.419 54.147 54.840 -0.457 0.000 0.811 276 L CB 0.304 41.738 42.059 -1.042 0.000 1.184 276 L HN 0.494 nan 8.230 nan 0.000 0.429 277 W N 4.586 125.901 121.300 0.024 0.000 2.551 277 W HA 0.582 5.255 4.660 0.021 0.000 0.330 277 W C -0.699 176.168 176.519 0.580 0.000 1.063 277 W CA -0.687 56.839 57.345 0.301 0.000 1.222 277 W CB 1.461 31.011 29.460 0.149 0.000 1.349 277 W HN 0.133 nan 8.180 nan 0.000 0.536 278 L N 3.565 125.177 121.223 0.649 0.000 2.446 278 L HA 0.557 4.904 4.340 0.013 0.000 0.268 278 L C -1.159 175.880 176.870 0.282 0.000 0.975 278 L CA -0.605 54.544 54.840 0.515 0.000 0.848 278 L CB 1.379 43.824 42.059 0.643 0.000 1.225 278 L HN 0.111 nan 8.230 nan 0.000 0.410 279 V N 3.721 123.715 119.914 0.134 0.000 2.427 279 V HA 0.881 5.009 4.120 0.013 0.000 0.286 279 V C 0.118 176.133 176.094 -0.131 0.000 1.034 279 V CA -0.072 62.228 62.300 -0.000 0.000 0.893 279 V CB 1.410 33.212 31.823 -0.034 0.000 0.982 279 V HN 0.905 nan 8.190 nan 0.000 0.452 280 S N 2.236 117.903 115.700 -0.054 0.000 2.705 280 S HA 0.535 5.013 4.470 0.013 0.000 0.280 280 S C -1.128 173.454 174.600 -0.031 0.000 1.174 280 S CA -1.081 57.080 58.200 -0.066 0.000 0.823 280 S CB 1.663 64.884 63.200 0.035 0.000 1.162 280 S HN 0.522 nan 8.310 nan 0.000 0.487 281 D N 0.606 120.986 120.400 -0.034 0.000 2.378 281 D HA 0.213 4.861 4.640 0.013 0.000 0.238 281 D C -0.836 175.391 176.300 -0.122 0.000 1.180 281 D CA 0.539 54.483 54.000 -0.093 0.000 0.895 281 D CB 0.086 40.804 40.800 -0.136 0.000 1.192 281 D HN 0.547 nan 8.370 nan 0.000 0.438 282 Y N 1.101 121.196 120.300 -0.341 0.000 2.360 282 Y HA 0.251 4.793 4.550 -0.012 0.000 0.337 282 Y C -0.632 174.976 175.900 -0.488 0.000 1.039 282 Y CA -0.514 57.424 58.100 -0.271 0.000 1.109 282 Y CB 0.977 39.366 38.460 -0.118 0.000 1.201 282 Y HN 0.284 nan 8.280 nan 0.000 0.458 283 H N 5.812 124.468 119.070 -0.690 0.000 2.953 283 H HA 0.140 4.701 4.556 0.008 0.000 0.290 283 H C 0.651 175.519 175.328 -0.767 0.000 1.113 283 H CA -0.298 55.427 56.048 -0.539 0.000 1.454 283 H CB 1.568 31.210 29.762 -0.201 0.000 1.525 283 H HN 0.965 nan 8.280 nan 0.000 0.505 284 E N 1.987 121.706 120.200 -0.802 0.000 2.114 284 E HA -0.253 4.105 4.350 0.013 0.000 0.199 284 E C 1.035 177.548 176.600 -0.145 0.000 1.008 284 E CA 1.331 57.427 56.400 -0.507 0.000 0.810 284 E CB 0.248 29.847 29.700 -0.168 0.000 0.739 284 E HN 0.543 nan 8.360 nan 0.000 0.456 285 H N -0.516 118.540 119.070 -0.024 0.000 2.422 285 H HA -0.026 4.531 4.556 0.003 0.000 0.298 285 H C 1.455 176.835 175.328 0.087 0.000 1.098 285 H CA 1.280 57.393 56.048 0.108 0.000 1.315 285 H CB -0.306 29.561 29.762 0.175 0.000 1.382 285 H HN 0.399 nan 8.280 nan 0.000 0.523 286 G N -0.303 108.584 108.800 0.144 0.000 2.527 286 G HA2 -0.263 3.705 3.960 0.013 0.000 0.227 286 G HA3 -0.263 3.705 3.960 0.013 0.000 0.227 286 G C 0.053 175.024 174.900 0.118 0.000 1.291 286 G CA 0.219 45.387 45.100 0.114 0.000 0.904 286 G HN 0.660 nan 8.290 nan 0.000 0.577 287 S N -0.422 115.355 115.700 0.130 0.000 2.600 287 S HA 0.476 4.953 4.470 0.013 0.000 0.265 287 S C 1.515 176.199 174.600 0.139 0.000 1.325 287 S CA 0.358 58.635 58.200 0.128 0.000 1.002 287 S CB 1.571 64.870 63.200 0.166 0.000 0.921 287 S HN 1.888 nan 8.310 nan 0.000 0.554 288 L N 1.051 122.340 121.223 0.110 0.000 2.079 288 L HA 0.028 4.376 4.340 0.013 0.000 0.210 288 L C 1.912 178.871 176.870 0.148 0.000 1.081 288 L CA 1.659 56.561 54.840 0.104 0.000 0.752 288 L CB -1.351 40.765 42.059 0.095 0.000 0.896 288 L HN 0.851 nan 8.230 nan 0.000 0.433 289 F N 0.433 120.391 119.950 0.013 0.000 2.069 289 F HA -0.253 4.278 4.527 0.006 0.000 0.298 289 F C 2.235 177.912 175.800 -0.205 0.000 1.113 289 F CA 2.155 60.088 58.000 -0.112 0.000 1.214 289 F CB -0.371 38.606 39.000 -0.038 0.000 0.978 289 F HN 0.195 nan 8.300 nan 0.000 0.474 290 D N -0.883 119.556 120.400 0.066 0.000 2.117 290 D HA -0.236 4.412 4.640 0.013 0.000 0.197 290 D C 2.015 178.224 176.300 -0.150 0.000 0.987 290 D CA 1.531 55.490 54.000 -0.068 0.000 0.829 290 D CB -0.752 40.100 40.800 0.087 0.000 0.961 290 D HN 0.419 nan 8.370 nan 0.000 0.460 291 Y N 1.107 121.319 120.300 -0.145 0.000 2.114 291 Y HA -0.208 4.348 4.550 0.010 0.000 0.284 291 Y C 2.085 177.896 175.900 -0.148 0.000 1.143 291 Y CA 1.128 59.165 58.100 -0.104 0.000 1.135 291 Y CB -0.209 38.205 38.460 -0.077 0.000 0.980 291 Y HN -0.125 nan 8.280 nan 0.000 0.499 292 L N 0.837 122.036 121.223 -0.039 0.000 2.275 292 L HA -0.198 4.150 4.340 0.013 0.000 0.215 292 L C 1.963 178.644 176.870 -0.315 0.000 1.119 292 L CA 1.316 56.088 54.840 -0.114 0.000 0.790 292 L CB -1.290 40.774 42.059 0.009 0.000 0.919 292 L HN 0.383 nan 8.230 nan 0.000 0.443 293 N N -0.934 117.417 118.700 -0.582 0.000 2.300 293 N HA -0.117 4.631 4.740 0.013 0.000 0.179 293 N C 1.941 177.213 175.510 -0.397 0.000 1.016 293 N CA 0.394 53.115 53.050 -0.547 0.000 0.876 293 N CB 0.215 38.264 38.487 -0.731 0.000 0.979 293 N HN 0.181 nan 8.380 nan 0.000 0.432 294 R N 0.167 120.365 120.500 -0.502 0.000 2.080 294 R HA 0.047 4.395 4.340 0.013 0.000 0.222 294 R C -0.199 175.634 176.300 -0.780 0.000 1.107 294 R CA 0.950 56.630 56.100 -0.700 0.000 0.980 294 R CB -0.043 29.666 30.300 -0.985 0.000 0.879 294 R HN 0.115 nan 8.270 nan 0.000 0.439 295 Y N -0.690 119.348 120.300 -0.438 0.000 2.524 295 Y HA 0.306 4.867 4.550 0.017 0.000 0.344 295 Y C 0.578 176.280 175.900 -0.330 0.000 1.012 295 Y CA -1.039 56.805 58.100 -0.427 0.000 1.068 295 Y CB 1.534 39.594 38.460 -0.667 0.000 1.249 295 Y HN -0.100 nan 8.280 nan 0.000 0.468 296 T N -1.364 113.118 114.554 -0.119 0.000 2.897 296 T HA 0.745 5.103 4.350 0.013 0.000 0.278 296 T C -0.735 173.888 174.700 -0.129 0.000 0.981 296 T CA -0.713 61.260 62.100 -0.212 0.000 0.973 296 T CB 1.708 70.302 68.868 -0.456 0.000 1.092 296 T HN 0.569 nan 8.240 nan 0.000 0.543 297 V N -0.804 119.039 119.914 -0.118 0.000 3.130 297 V HA 0.629 4.757 4.120 0.013 0.000 0.310 297 V C -0.145 175.892 176.094 -0.096 0.000 1.158 297 V CA -0.591 61.660 62.300 -0.080 0.000 1.029 297 V CB 2.394 34.197 31.823 -0.034 0.000 1.057 297 V HN 1.210 nan 8.190 nan 0.000 0.436 298 T N 2.154 116.655 114.554 -0.088 0.000 2.874 298 T HA 0.311 4.669 4.350 0.013 0.000 0.281 298 T C 1.030 175.668 174.700 -0.102 0.000 0.994 298 T CA 0.113 62.161 62.100 -0.087 0.000 1.015 298 T CB 1.660 70.481 68.868 -0.078 0.000 1.028 298 T HN 0.532 nan 8.240 nan 0.000 0.523 299 V N 1.562 121.416 119.914 -0.100 0.000 2.332 299 V HA -0.153 3.975 4.120 0.013 0.000 0.248 299 V C 2.515 178.537 176.094 -0.120 0.000 1.055 299 V CA 2.122 64.350 62.300 -0.120 0.000 1.038 299 V CB -0.547 31.215 31.823 -0.101 0.000 0.651 299 V HN 0.918 nan 8.190 nan 0.000 0.450 300 E N 0.078 120.220 120.200 -0.097 0.000 2.077 300 E HA -0.175 4.183 4.350 0.013 0.000 0.193 300 E C 2.279 178.817 176.600 -0.104 0.000 0.989 300 E CA 1.331 57.675 56.400 -0.093 0.000 0.800 300 E CB -0.445 29.210 29.700 -0.075 0.000 0.746 300 E HN 0.582 nan 8.360 nan 0.000 0.452 301 G N 1.338 110.079 108.800 -0.100 0.000 2.422 301 G HA2 -0.305 3.663 3.960 0.013 0.000 0.218 301 G HA3 -0.305 3.663 3.960 0.013 0.000 0.218 301 G C 1.546 176.371 174.900 -0.126 0.000 1.146 301 G CA 0.907 45.947 45.100 -0.100 0.000 0.769 301 G HN 0.307 nan 8.290 nan 0.000 0.547 302 M N 0.066 119.579 119.600 -0.145 0.000 2.067 302 M HA 0.007 4.495 4.480 0.013 0.000 0.260 302 M C 2.487 178.648 176.300 -0.233 0.000 1.069 302 M CA 1.518 56.701 55.300 -0.194 0.000 1.117 302 M CB -0.231 32.234 32.600 -0.226 0.000 1.334 302 M HN 0.234 nan 8.290 nan 0.000 0.407 303 I N 0.319 120.766 120.570 -0.204 0.000 2.226 303 I HA -0.319 3.858 4.170 0.013 0.000 0.245 303 I C 2.409 178.419 176.117 -0.178 0.000 1.100 303 I CA 1.170 62.349 61.300 -0.202 0.000 1.374 303 I CB -0.629 37.280 38.000 -0.152 0.000 1.057 303 I HN 0.306 nan 8.210 nan 0.000 0.413 304 K N 0.944 121.256 120.400 -0.147 0.000 1.991 304 K HA -0.169 4.159 4.320 0.013 0.000 0.212 304 K C 2.166 178.677 176.600 -0.149 0.000 1.049 304 K CA 1.466 57.676 56.287 -0.129 0.000 0.932 304 K CB -0.626 31.803 32.500 -0.118 0.000 0.717 304 K HN 0.318 nan 8.250 nan 0.000 0.441 305 L N 0.645 121.764 121.223 -0.174 0.000 1.990 305 L HA -0.244 4.104 4.340 0.013 0.000 0.213 305 L C 2.717 179.478 176.870 -0.181 0.000 1.072 305 L CA 1.578 56.311 54.840 -0.177 0.000 0.755 305 L CB -0.717 41.236 42.059 -0.176 0.000 0.889 305 L HN 0.217 nan 8.230 nan 0.000 0.432 306 A N -0.403 122.230 122.820 -0.311 0.000 1.898 306 A HA -0.171 4.156 4.320 0.013 0.000 0.216 306 A C 2.313 179.756 177.584 -0.234 0.000 1.181 306 A CA 1.325 53.046 52.037 -0.527 0.000 0.620 306 A CB -0.690 17.671 19.000 -1.065 0.000 0.819 306 A HN 0.385 nan 8.150 nan 0.000 0.442 307 L N 0.485 121.603 121.223 -0.176 0.000 1.989 307 L HA -0.215 4.132 4.340 0.013 0.000 0.211 307 L C 2.987 179.847 176.870 -0.016 0.000 1.071 307 L CA 2.254 57.052 54.840 -0.070 0.000 0.749 307 L CB -0.368 41.647 42.059 -0.074 0.000 0.890 307 L HN 0.611 nan 8.230 nan 0.000 0.431 308 S N -2.105 113.573 115.700 -0.038 0.000 2.382 308 S HA -0.183 4.294 4.470 0.013 0.000 0.228 308 S C 1.787 176.394 174.600 0.011 0.000 1.027 308 S CA 1.567 59.759 58.200 -0.014 0.000 0.991 308 S CB -0.857 62.317 63.200 -0.043 0.000 0.823 308 S HN 0.449 nan 8.310 nan 0.000 0.469 309 T N 2.761 117.331 114.554 0.027 0.000 2.708 309 T HA 0.064 4.422 4.350 0.013 0.000 0.266 309 T C 2.227 176.974 174.700 0.079 0.000 1.037 309 T CA 1.465 63.608 62.100 0.071 0.000 1.146 309 T CB -0.839 68.131 68.868 0.171 0.000 0.865 309 T HN 0.638 nan 8.240 nan 0.000 0.435 310 A N 1.200 124.107 122.820 0.146 0.000 1.933 310 A HA -0.079 4.249 4.320 0.013 0.000 0.218 310 A C 2.594 180.195 177.584 0.028 0.000 1.175 310 A CA 1.870 53.971 52.037 0.106 0.000 0.628 310 A CB -0.751 18.361 19.000 0.185 0.000 0.814 310 A HN 0.441 nan 8.150 nan 0.000 0.444 311 S N -0.380 115.340 115.700 0.033 0.000 2.368 311 S HA -0.030 4.448 4.470 0.013 0.000 0.224 311 S C 2.077 176.653 174.600 -0.040 0.000 1.029 311 S CA 1.028 59.241 58.200 0.022 0.000 0.988 311 S CB -0.616 62.621 63.200 0.061 0.000 0.838 311 S HN 0.757 nan 8.310 nan 0.000 0.462 312 G N 1.784 110.558 108.800 -0.044 0.000 2.433 312 G HA2 -0.167 3.801 3.960 0.013 0.000 0.216 312 G HA3 -0.167 3.801 3.960 0.013 0.000 0.216 312 G C 1.389 176.232 174.900 -0.095 0.000 1.186 312 G CA 0.862 45.910 45.100 -0.087 0.000 0.779 312 G HN 0.411 nan 8.290 nan 0.000 0.543 313 L N 1.372 122.523 121.223 -0.119 0.000 2.083 313 L HA 0.179 4.526 4.340 0.013 0.000 0.209 313 L C 3.017 179.687 176.870 -0.333 0.000 1.083 313 L CA 2.054 56.742 54.840 -0.254 0.000 0.752 313 L CB -0.640 41.249 42.059 -0.283 0.000 0.899 313 L HN 0.236 nan 8.230 nan 0.000 0.433 314 A N -1.868 120.852 122.820 -0.167 0.000 1.969 314 A HA -0.247 4.081 4.320 0.013 0.000 0.218 314 A C 2.362 179.929 177.584 -0.028 0.000 1.169 314 A CA 1.543 53.532 52.037 -0.080 0.000 0.635 314 A CB -0.972 18.027 19.000 -0.002 0.000 0.810 314 A HN 0.703 nan 8.150 nan 0.000 0.445 315 H N -0.139 118.836 119.070 -0.158 0.000 2.363 315 H HA 0.003 4.567 4.556 0.013 0.000 0.301 315 H C 1.944 177.226 175.328 -0.078 0.000 1.074 315 H CA 1.564 57.510 56.048 -0.171 0.000 1.354 315 H CB -0.063 29.424 29.762 -0.459 0.000 1.397 315 H HN 0.411 nan 8.280 nan 0.000 0.516 316 L N 0.000 121.183 121.223 -0.067 0.000 1.989 316 L HA -0.243 4.104 4.340 0.013 0.000 0.211 316 L C 2.450 179.388 176.870 0.113 0.000 1.071 316 L CA 1.610 56.446 54.840 -0.006 0.000 0.749 316 L CB -0.790 41.301 42.059 0.053 0.000 0.890 316 L HN 0.461 nan 8.230 nan 0.000 0.431 317 H N -1.474 117.623 119.070 0.044 0.000 2.543 317 H HA -0.076 4.488 4.556 0.013 0.000 0.286 317 H C 1.080 176.470 175.328 0.102 0.000 1.037 317 H CA -0.186 55.932 56.048 0.118 0.000 1.250 317 H CB 0.120 29.938 29.762 0.093 0.000 1.373 317 H HN 0.271 nan 8.280 nan 0.000 0.580 318 M N 1.651 121.318 119.600 0.112 0.000 2.233 318 M HA 0.074 4.562 4.480 0.013 0.000 0.355 318 M C -0.307 175.979 176.300 -0.023 0.000 1.191 318 M CA -0.227 55.096 55.300 0.039 0.000 1.101 318 M CB 1.127 33.716 32.600 -0.019 0.000 1.592 318 M HN 0.049 nan 8.290 nan 0.000 0.461 319 E N 5.129 125.329 120.200 -0.000 0.000 2.167 319 E HA 0.370 4.727 4.350 0.013 0.000 0.284 319 E C -1.493 175.083 176.600 -0.040 0.000 1.016 319 E CA -0.344 56.031 56.400 -0.042 0.000 0.817 319 E CB 0.808 30.479 29.700 -0.049 0.000 1.080 319 E HN 0.658 nan 8.360 nan 0.000 0.397 320 I N 5.311 125.850 120.570 -0.052 0.000 2.355 320 I HA 0.202 4.379 4.170 0.013 0.000 0.288 320 I C -0.165 175.939 176.117 -0.021 0.000 0.999 320 I CA -0.988 60.297 61.300 -0.025 0.000 1.163 320 I CB 1.628 39.620 38.000 -0.013 0.000 1.316 320 I HN 0.317 nan 8.210 nan 0.000 0.454 321 V N 5.510 125.417 119.914 -0.013 0.000 2.924 321 V HA 0.664 4.792 4.120 0.013 0.000 0.305 321 V C 0.843 176.935 176.094 -0.003 0.000 1.073 321 V CA 0.404 62.695 62.300 -0.014 0.000 1.098 321 V CB 0.780 32.597 31.823 -0.011 0.000 1.000 321 V HN 1.092 nan 8.190 nan 0.000 0.484 322 G N 3.062 111.858 108.800 -0.008 0.000 2.541 322 G HA2 -0.112 3.856 3.960 0.013 0.000 0.686 322 G HA3 -0.112 3.856 3.960 0.013 0.000 0.686 322 G C 0.282 175.183 174.900 0.000 0.000 1.286 322 G CA -0.153 44.947 45.100 0.000 0.000 0.894 322 G HN 0.718 nan 8.290 nan 0.000 0.575 323 T N 0.214 114.771 114.554 0.005 0.000 2.652 323 T HA -0.116 4.242 4.350 0.013 0.000 0.267 323 T C 2.092 176.800 174.700 0.014 0.000 1.039 323 T CA 2.233 64.337 62.100 0.005 0.000 1.153 323 T CB -0.238 68.635 68.868 0.008 0.000 0.863 323 T HN 0.533 nan 8.240 nan 0.000 0.428 324 Q N 0.913 120.729 119.800 0.027 0.000 2.329 324 Q HA 0.221 4.569 4.340 0.013 0.000 0.208 324 Q C 1.303 177.330 176.000 0.045 0.000 0.934 324 Q CA -0.506 55.323 55.803 0.044 0.000 0.951 324 Q CB -0.059 28.714 28.738 0.059 0.000 1.017 324 Q HN 0.489 nan 8.270 nan 0.000 0.490 325 G N 1.881 110.694 108.800 0.022 0.000 2.466 325 G HA2 0.058 4.026 3.960 0.013 0.000 0.279 325 G HA3 0.058 4.026 3.960 0.013 0.000 0.279 325 G C -0.227 174.671 174.900 -0.003 0.000 1.410 325 G CA -0.196 44.909 45.100 0.007 0.000 1.065 325 G HN 0.198 nan 8.290 nan 0.000 0.547 326 K N -0.481 119.899 120.400 -0.034 0.000 2.663 326 K HA 0.153 4.480 4.320 0.013 0.000 0.267 326 K C -3.224 173.324 176.600 -0.087 0.000 1.004 326 K CA -1.091 55.162 56.287 -0.056 0.000 0.947 326 K CB 2.359 34.825 32.500 -0.058 0.000 1.372 326 K HN 0.373 nan 8.250 nan 0.000 0.411 327 P HA 0.198 nan 4.420 nan 0.000 0.276 327 P C -0.605 176.623 177.300 -0.120 0.000 1.252 327 P CA -0.424 62.593 63.100 -0.139 0.000 0.802 327 P CB 1.096 32.700 31.700 -0.160 0.000 1.035 328 A N 1.817 124.554 122.820 -0.138 0.000 2.407 328 A HA 0.497 4.825 4.320 0.013 0.000 0.248 328 A C 0.242 177.829 177.584 0.004 0.000 1.082 328 A CA -0.219 51.805 52.037 -0.022 0.000 0.785 328 A CB -0.480 18.552 19.000 0.054 0.000 1.020 328 A HN 0.489 nan 8.150 nan 0.000 0.489 329 I N 0.656 121.371 120.570 0.242 0.000 2.647 329 I HA 0.554 4.732 4.170 0.013 0.000 0.295 329 I C 0.175 176.549 176.117 0.429 0.000 1.078 329 I CA -0.533 60.935 61.300 0.280 0.000 1.048 329 I CB 2.275 40.323 38.000 0.080 0.000 1.239 329 I HN 0.707 nan 8.210 nan 0.000 0.421 330 A N 3.216 126.222 122.820 0.311 0.000 2.318 330 A HA 0.438 4.766 4.320 0.013 0.000 0.324 330 A C 0.096 177.755 177.584 0.125 0.000 1.170 330 A CA -0.359 51.762 52.037 0.140 0.000 0.810 330 A CB 0.702 19.614 19.000 -0.147 0.000 1.198 330 A HN 0.922 nan 8.150 nan 0.000 0.484 331 H N 1.566 120.705 119.070 0.114 0.000 2.261 331 H HA -0.006 4.557 4.556 0.012 0.000 0.301 331 H C 1.030 176.379 175.328 0.034 0.000 1.067 331 H CA 2.647 58.727 56.048 0.054 0.000 1.297 331 H CB 0.048 29.847 29.762 0.062 0.000 1.377 331 H HN 0.797 nan 8.280 nan 0.000 0.492 332 R N -1.476 119.161 120.500 0.227 0.000 3.489 332 R HA -0.171 4.177 4.340 0.013 0.000 0.489 332 R C -0.603 175.813 176.300 0.194 0.000 0.770 332 R CA 1.090 57.292 56.100 0.170 0.000 1.404 332 R CB -1.896 28.446 30.300 0.071 0.000 2.091 332 R HN 0.491 nan 8.270 nan 0.000 0.456 333 D N 0.500 121.122 120.400 0.370 0.000 3.007 333 D HA 0.251 4.899 4.640 0.013 0.000 0.363 333 D C -0.412 176.049 176.300 0.268 0.000 1.474 333 D CA -0.198 53.964 54.000 0.270 0.000 0.767 333 D CB 0.350 41.216 40.800 0.110 0.000 1.227 333 D HN 0.091 nan 8.370 nan 0.000 0.471 334 L N 1.729 123.033 121.223 0.135 0.000 2.453 334 L HA 0.246 4.594 4.340 0.013 0.000 0.272 334 L C -0.085 176.604 176.870 -0.302 0.000 1.182 334 L CA 0.645 55.358 54.840 -0.211 0.000 0.858 334 L CB 0.315 42.282 42.059 -0.154 0.000 1.120 334 L HN 0.203 nan 8.230 nan 0.000 0.474 335 K N 0.011 120.197 120.400 -0.357 0.000 2.736 335 K HA 0.217 4.545 4.320 0.013 0.000 0.290 335 K C 0.182 176.679 176.600 -0.173 0.000 1.033 335 K CA -0.592 55.294 56.287 -0.668 0.000 0.852 335 K CB 0.635 32.443 32.500 -1.152 0.000 1.494 335 K HN 0.175 nan 8.250 nan 0.000 0.378 336 S N 0.497 116.241 115.700 0.074 0.000 2.380 336 S HA -0.226 4.252 4.470 0.013 0.000 0.229 336 S C 1.127 175.833 174.600 0.176 0.000 1.043 336 S CA 1.836 60.189 58.200 0.255 0.000 1.038 336 S CB -0.431 63.090 63.200 0.534 0.000 0.872 336 S HN 0.564 nan 8.310 nan 0.000 0.456 337 K N 0.889 121.337 120.400 0.080 0.000 2.439 337 K HA 0.096 4.424 4.320 0.013 0.000 0.197 337 K C 0.367 176.988 176.600 0.035 0.000 1.041 337 K CA 0.535 56.839 56.287 0.028 0.000 0.970 337 K CB -0.038 32.394 32.500 -0.114 0.000 0.773 337 K HN 0.175 nan 8.250 nan 0.000 0.479 338 N N 0.473 119.182 118.700 0.014 0.000 2.275 338 N HA 0.209 4.957 4.740 0.013 0.000 0.236 338 N C -0.798 174.725 175.510 0.022 0.000 1.154 338 N CA 0.144 53.217 53.050 0.038 0.000 0.866 338 N CB 0.705 39.230 38.487 0.063 0.000 1.093 338 N HN 0.057 nan 8.380 nan 0.000 0.515 339 I N 0.917 121.503 120.570 0.026 0.000 2.498 339 I HA 0.358 4.536 4.170 0.013 0.000 0.290 339 I C -0.565 175.559 176.117 0.011 0.000 1.032 339 I CA -0.681 60.624 61.300 0.008 0.000 1.073 339 I CB 2.253 40.256 38.000 0.005 0.000 1.251 339 I HN -0.314 nan 8.210 nan 0.000 0.426 340 L N 6.061 127.267 121.223 -0.027 0.000 2.331 340 L HA 0.642 4.989 4.340 0.013 0.000 0.275 340 L C -0.444 176.323 176.870 -0.170 0.000 1.022 340 L CA -1.054 53.748 54.840 -0.062 0.000 0.812 340 L CB 2.163 44.193 42.059 -0.049 0.000 1.257 340 L HN 0.341 nan 8.230 nan 0.000 0.435 341 V N 2.671 122.483 119.914 -0.170 0.000 2.378 341 V HA 0.384 4.511 4.120 0.013 0.000 0.288 341 V C -0.019 175.984 176.094 -0.152 0.000 1.016 341 V CA -0.620 61.524 62.300 -0.259 0.000 0.840 341 V CB 1.306 32.816 31.823 -0.521 0.000 0.994 341 V HN 0.711 nan 8.190 nan 0.000 0.431 342 K N 4.190 124.469 120.400 -0.203 0.000 2.156 342 K HA 0.285 4.613 4.320 0.013 0.000 0.242 342 K C 0.872 177.530 176.600 0.096 0.000 1.033 342 K CA -0.287 55.962 56.287 -0.064 0.000 0.878 342 K CB 0.634 33.080 32.500 -0.090 0.000 1.057 342 K HN 0.641 nan 8.250 nan 0.000 0.505 343 K N 1.047 121.492 120.400 0.076 0.000 2.283 343 K HA -0.106 4.222 4.320 0.013 0.000 0.202 343 K C 1.064 177.702 176.600 0.062 0.000 1.048 343 K CA 1.008 57.331 56.287 0.061 0.000 0.948 343 K CB -0.116 32.370 32.500 -0.024 0.000 0.742 343 K HN 0.504 nan 8.250 nan 0.000 0.458 344 N N 0.130 118.840 118.700 0.017 0.000 2.362 344 N HA -0.009 4.739 4.740 0.013 0.000 0.211 344 N C 0.746 176.230 175.510 -0.042 0.000 1.170 344 N CA 0.806 53.850 53.050 -0.011 0.000 0.828 344 N CB 0.264 38.738 38.487 -0.021 0.000 1.034 344 N HN 0.195 nan 8.380 nan 0.000 0.475 345 G N -1.231 107.534 108.800 -0.059 0.000 2.168 345 G HA2 -0.282 3.686 3.960 0.013 0.000 0.263 345 G HA3 -0.282 3.686 3.960 0.013 0.000 0.263 345 G C 0.080 174.867 174.900 -0.187 0.000 0.977 345 G CA 0.824 45.835 45.100 -0.148 0.000 0.659 345 G HN 0.524 nan 8.290 nan 0.000 0.533 346 T N -0.479 113.983 114.554 -0.153 0.000 2.936 346 T HA 0.608 4.966 4.350 0.013 0.000 0.282 346 T C 0.344 174.938 174.700 -0.177 0.000 1.003 346 T CA 0.174 62.188 62.100 -0.143 0.000 1.005 346 T CB 1.802 70.612 68.868 -0.096 0.000 1.097 346 T HN 0.384 nan 8.240 nan 0.000 0.532 347 C N 1.473 120.687 119.300 -0.142 0.000 2.595 347 C HA 0.874 5.342 4.460 0.013 0.000 0.338 347 C C -0.027 174.902 174.990 -0.101 0.000 1.219 347 C CA -0.974 57.959 59.018 -0.141 0.000 1.811 347 C CB 0.394 28.073 27.740 -0.102 0.000 2.313 347 C HN 1.112 nan 8.230 nan 0.000 0.499 348 C N 1.208 120.446 119.300 -0.103 0.000 2.782 348 C HA 0.680 5.148 4.460 0.013 0.000 0.328 348 C C -0.815 174.172 174.990 -0.005 0.000 1.145 348 C CA -0.753 58.243 59.018 -0.037 0.000 1.358 348 C CB -0.348 27.366 27.740 -0.043 0.000 1.841 348 C HN 0.720 nan 8.230 nan 0.000 0.477 349 I N 2.767 123.355 120.570 0.030 0.000 2.575 349 I HA 0.571 4.749 4.170 0.013 0.000 0.285 349 I C 0.817 177.011 176.117 0.128 0.000 1.085 349 I CA 0.582 61.903 61.300 0.035 0.000 1.403 349 I CB 0.685 38.691 38.000 0.010 0.000 1.409 349 I HN 1.124 nan 8.210 nan 0.000 0.557 350 A N 4.131 127.045 122.820 0.157 0.000 2.475 350 A HA 0.561 4.888 4.320 0.013 0.000 0.281 350 A C -0.319 177.441 177.584 0.293 0.000 1.263 350 A CA -0.449 51.728 52.037 0.234 0.000 0.776 350 A CB 0.883 19.999 19.000 0.192 0.000 1.347 350 A HN 0.765 nan 8.150 nan 0.000 0.443 351 D N -0.757 119.792 120.400 0.248 0.000 3.508 351 D HA -0.116 4.532 4.640 0.013 0.000 0.232 351 D C -0.328 175.971 176.300 -0.002 0.000 1.131 351 D CA 0.589 54.688 54.000 0.165 0.000 1.040 351 D CB -0.754 40.123 40.800 0.127 0.000 0.879 351 D HN 0.472 nan 8.370 nan 0.000 0.407 352 L N 1.330 122.514 121.223 -0.065 0.000 2.783 352 L HA 0.228 4.575 4.340 0.013 0.000 0.236 352 L C 2.406 179.125 176.870 -0.251 0.000 1.225 352 L CA 0.316 54.989 54.840 -0.278 0.000 1.026 352 L CB 0.212 42.043 42.059 -0.380 0.000 1.314 352 L HN 0.366 nan 8.230 nan 0.000 0.489 353 G N 0.112 108.811 108.800 -0.167 0.000 2.498 353 G HA2 -0.113 3.855 3.960 0.013 0.000 0.219 353 G HA3 -0.113 3.855 3.960 0.013 0.000 0.219 353 G C 1.238 176.050 174.900 -0.147 0.000 1.119 353 G CA 0.427 45.449 45.100 -0.130 0.000 0.766 353 G HN 0.403 nan 8.290 nan 0.000 0.552 354 L N 0.111 121.214 121.223 -0.200 0.000 3.016 354 L HA 0.420 4.768 4.340 0.013 0.000 0.267 354 L C 1.328 178.091 176.870 -0.178 0.000 1.182 354 L CA -0.578 54.170 54.840 -0.153 0.000 0.997 354 L CB 0.508 42.496 42.059 -0.118 0.000 1.354 354 L HN 0.149 nan 8.230 nan 0.000 0.569 355 A N 1.161 123.842 122.820 -0.231 0.000 2.483 355 A HA 0.423 4.751 4.320 0.013 0.000 0.238 355 A C 0.055 177.535 177.584 -0.174 0.000 1.070 355 A CA -0.037 51.875 52.037 -0.208 0.000 0.770 355 A CB 0.327 19.191 19.000 -0.228 0.000 1.008 355 A HN 0.105 nan 8.150 nan 0.000 0.497 356 V N 0.315 120.130 119.914 -0.164 0.000 2.628 356 V HA 0.775 4.903 4.120 0.013 0.000 0.306 356 V C -0.086 175.987 176.094 -0.035 0.000 1.045 356 V CA -1.081 61.116 62.300 -0.173 0.000 0.905 356 V CB 1.507 33.079 31.823 -0.418 0.000 0.997 356 V HN 1.013 nan 8.190 nan 0.000 0.436 357 R N 1.961 122.412 120.500 -0.082 0.000 2.532 357 R HA 0.447 4.794 4.340 0.013 0.000 0.295 357 R C -0.907 175.266 176.300 -0.211 0.000 0.968 357 R CA -0.619 55.408 56.100 -0.121 0.000 0.916 357 R CB 1.195 31.420 30.300 -0.125 0.000 1.124 357 R HN 1.093 nan 8.270 nan 0.000 0.463 358 H N 3.650 122.348 119.070 -0.619 0.000 2.581 358 H HA 0.168 4.732 4.556 0.013 0.000 0.308 358 H C -1.069 174.016 175.328 -0.406 0.000 1.040 358 H CA -0.785 54.804 56.048 -0.766 0.000 1.231 358 H CB 0.978 29.818 29.762 -1.537 0.000 1.396 358 H HN 0.530 nan 8.280 nan 0.000 0.467 359 D N 4.483 124.755 120.400 -0.215 0.000 2.518 359 D HA -0.012 4.635 4.640 0.013 0.000 0.230 359 D C 1.304 177.401 176.300 -0.338 0.000 1.138 359 D CA -0.056 53.793 54.000 -0.252 0.000 0.964 359 D CB 1.291 42.014 40.800 -0.129 0.000 1.011 359 D HN 0.667 nan 8.370 nan 0.000 0.517 360 S N 0.329 115.668 115.700 -0.602 0.000 2.465 360 S HA -0.181 4.297 4.470 0.013 0.000 0.241 360 S C 1.801 176.264 174.600 -0.228 0.000 1.000 360 S CA 0.565 58.451 58.200 -0.523 0.000 0.964 360 S CB 0.019 62.907 63.200 -0.521 0.000 0.763 360 S HN 0.384 nan 8.310 nan 0.000 0.512 361 A N 1.296 124.007 122.820 -0.182 0.000 2.239 361 A HA 0.249 4.577 4.320 0.013 0.000 0.209 361 A C 1.794 179.333 177.584 -0.075 0.000 1.171 361 A CA 1.049 53.021 52.037 -0.108 0.000 0.768 361 A CB -0.593 18.349 19.000 -0.096 0.000 0.790 361 A HN 0.838 nan 8.150 nan 0.000 0.478 362 T N -5.993 108.517 114.554 -0.073 0.000 3.515 362 T HA 0.133 4.490 4.350 0.013 0.000 0.306 362 T C 0.068 174.765 174.700 -0.006 0.000 0.881 362 T CA 0.577 62.657 62.100 -0.034 0.000 0.930 362 T CB -0.259 68.591 68.868 -0.030 0.000 1.206 362 T HN 0.253 nan 8.240 nan 0.000 0.662 363 D N 2.224 122.619 120.400 -0.008 0.000 2.811 363 D HA -0.163 4.485 4.640 0.013 0.000 0.231 363 D C 0.093 176.468 176.300 0.126 0.000 1.157 363 D CA 1.716 55.767 54.000 0.085 0.000 0.716 363 D CB -1.137 39.714 40.800 0.085 0.000 1.077 363 D HN 0.870 nan 8.370 nan 0.000 0.428 364 T N -1.889 112.721 114.554 0.093 0.000 2.940 364 T HA 0.727 5.085 4.350 0.013 0.000 0.288 364 T C 0.607 175.382 174.700 0.124 0.000 1.033 364 T CA -0.933 61.221 62.100 0.089 0.000 1.033 364 T CB 2.120 71.006 68.868 0.031 0.000 1.079 364 T HN 0.150 nan 8.240 nan 0.000 0.496 365 I N 2.169 122.793 120.570 0.090 0.000 2.359 365 I HA 0.230 4.408 4.170 0.013 0.000 0.284 365 I C -0.114 176.004 176.117 0.001 0.000 1.018 365 I CA -0.776 60.562 61.300 0.063 0.000 1.173 365 I CB 1.326 39.404 38.000 0.130 0.000 1.326 365 I HN 0.727 nan 8.210 nan 0.000 0.462 366 D N 8.760 129.138 120.400 -0.037 0.000 2.342 366 D HA 0.213 4.861 4.640 0.013 0.000 0.260 366 D C -0.489 175.763 176.300 -0.080 0.000 1.278 366 D CA 0.251 54.219 54.000 -0.053 0.000 0.910 366 D CB 0.546 41.306 40.800 -0.066 0.000 1.079 366 D HN 0.360 nan 8.370 nan 0.000 0.496 367 I N 3.103 123.633 120.570 -0.066 0.000 2.411 367 I HA 0.342 4.519 4.170 0.013 0.000 0.284 367 I C 0.459 176.543 176.117 -0.055 0.000 1.012 367 I CA -1.010 60.238 61.300 -0.087 0.000 1.119 367 I CB 1.722 39.679 38.000 -0.071 0.000 1.261 367 I HN 0.297 nan 8.210 nan 0.000 0.448 368 A N 7.567 130.352 122.820 -0.058 0.000 2.388 368 A HA 0.650 4.978 4.320 0.013 0.000 0.257 368 A C -2.360 175.201 177.584 -0.039 0.000 1.095 368 A CA -1.081 50.935 52.037 -0.035 0.000 0.791 368 A CB -0.335 18.659 19.000 -0.011 0.000 1.029 368 A HN 0.478 nan 8.150 nan 0.000 0.489 369 P HA 0.333 nan 4.420 nan 0.000 0.276 369 P C -0.693 176.552 177.300 -0.092 0.000 1.235 369 P CA -0.204 62.850 63.100 -0.077 0.000 0.772 369 P CB 0.557 32.199 31.700 -0.097 0.000 0.871 370 N N 0.821 119.457 118.700 -0.108 0.000 2.555 370 N HA 0.071 4.819 4.740 0.013 0.000 0.265 370 N C 0.209 175.666 175.510 -0.088 0.000 1.135 370 N CA -0.369 52.630 53.050 -0.085 0.000 0.925 370 N CB 1.004 39.502 38.487 0.019 0.000 1.662 370 N HN 0.353 nan 8.380 nan 0.000 0.489 371 H N 0.393 119.524 119.070 0.101 0.000 2.547 371 H HA 0.043 4.607 4.556 0.012 0.000 0.272 371 H C 0.575 175.979 175.328 0.125 0.000 0.989 371 H CA 0.573 56.680 56.048 0.098 0.000 1.214 371 H CB 0.688 30.508 29.762 0.095 0.000 1.389 371 H HN 0.273 nan 8.280 nan 0.000 0.577 372 R N 1.068 121.716 120.500 0.247 0.000 2.457 372 R HA 0.411 4.759 4.340 0.013 0.000 0.284 372 R C -0.837 175.567 176.300 0.174 0.000 1.024 372 R CA -0.212 56.047 56.100 0.265 0.000 1.025 372 R CB 1.334 31.863 30.300 0.381 0.000 1.063 372 R HN -0.021 nan 8.270 nan 0.000 0.493 373 V N 2.371 122.393 119.914 0.179 0.000 3.167 373 V HA 0.574 4.702 4.120 0.013 0.000 0.310 373 V C 0.069 176.253 176.094 0.149 0.000 1.207 373 V CA -0.296 62.084 62.300 0.133 0.000 1.059 373 V CB 1.930 33.822 31.823 0.115 0.000 1.079 373 V HN 1.026 nan 8.190 nan 0.000 0.446 374 G N 1.280 110.158 108.800 0.130 0.000 2.760 374 G HA2 0.192 4.160 3.960 0.013 0.000 0.236 374 G HA3 0.192 4.160 3.960 0.013 0.000 0.236 374 G C 0.085 175.090 174.900 0.176 0.000 1.243 374 G CA 0.376 45.564 45.100 0.147 0.000 0.850 374 G HN 0.907 nan 8.290 nan 0.000 0.595 375 T N 1.283 115.953 114.554 0.194 0.000 2.853 375 T HA 0.097 4.455 4.350 0.013 0.000 0.298 375 T C 1.642 176.490 174.700 0.245 0.000 0.978 375 T CA 0.016 62.251 62.100 0.226 0.000 1.152 375 T CB 1.122 70.128 68.868 0.229 0.000 0.914 375 T HN 0.555 nan 8.240 nan 0.000 0.539 376 K N 2.404 122.920 120.400 0.192 0.000 2.097 376 K HA -0.149 4.178 4.320 0.013 0.000 0.206 376 K C 2.437 179.127 176.600 0.150 0.000 1.049 376 K CA 1.048 57.422 56.287 0.145 0.000 0.933 376 K CB -0.008 32.545 32.500 0.088 0.000 0.717 376 K HN 0.550 nan 8.250 nan 0.000 0.442 377 R N -0.053 120.565 120.500 0.196 0.000 2.235 377 R HA -0.105 4.243 4.340 0.013 0.000 0.213 377 R C 0.716 177.115 176.300 0.165 0.000 1.059 377 R CA 1.271 57.450 56.100 0.132 0.000 0.997 377 R CB -0.184 30.180 30.300 0.107 0.000 0.884 377 R HN 0.250 nan 8.270 nan 0.000 0.462 378 Y N 0.760 121.190 120.300 0.218 0.000 2.458 378 Y HA 0.347 4.904 4.550 0.012 0.000 0.256 378 Y C 0.668 176.764 175.900 0.328 0.000 1.159 378 Y CA -0.458 57.811 58.100 0.281 0.000 1.261 378 Y CB 0.275 38.868 38.460 0.223 0.000 1.119 378 Y HN -0.094 nan 8.280 nan 0.000 0.524 379 M N 0.908 120.702 119.600 0.324 0.000 2.238 379 M HA 0.255 4.743 4.480 0.013 0.000 0.350 379 M C 0.701 176.975 176.300 -0.042 0.000 1.321 379 M CA -0.228 55.169 55.300 0.162 0.000 1.097 379 M CB 0.548 33.190 32.600 0.069 0.000 1.713 379 M HN 0.233 nan 8.290 nan 0.000 0.455 380 A N 5.570 128.279 122.820 -0.186 0.000 2.448 380 A HA 0.233 4.561 4.320 0.013 0.000 0.239 380 A C -1.794 175.486 177.584 -0.507 0.000 1.080 380 A CA -1.159 50.454 52.037 -0.707 0.000 0.779 380 A CB -0.427 18.365 19.000 -0.347 0.000 1.026 380 A HN 0.633 nan 8.150 nan 0.000 0.499 381 P HA -0.187 nan 4.420 nan 0.000 0.215 381 P C 0.753 177.935 177.300 -0.195 0.000 1.157 381 P CA 1.900 64.817 63.100 -0.304 0.000 0.874 381 P CB 0.035 31.593 31.700 -0.237 0.000 0.790 382 E N -0.920 119.174 120.200 -0.177 0.000 2.267 382 E HA -0.108 4.250 4.350 0.013 0.000 0.197 382 E C 1.833 178.358 176.600 -0.124 0.000 0.998 382 E CA 0.819 57.140 56.400 -0.132 0.000 0.830 382 E CB -1.161 28.460 29.700 -0.131 0.000 0.751 382 E HN 0.129 nan 8.360 nan 0.000 0.491 383 V N 0.391 120.227 119.914 -0.130 0.000 2.599 383 V HA -0.077 4.051 4.120 0.013 0.000 0.245 383 V C 2.026 178.078 176.094 -0.071 0.000 1.046 383 V CA 0.852 63.100 62.300 -0.086 0.000 1.065 383 V CB -0.270 31.520 31.823 -0.054 0.000 0.703 383 V HN 0.240 nan 8.190 nan 0.000 0.464 384 L N 1.171 122.335 121.223 -0.098 0.000 2.083 384 L HA -0.151 4.197 4.340 0.013 0.000 0.209 384 L C 1.937 178.763 176.870 -0.074 0.000 1.083 384 L CA 1.909 56.697 54.840 -0.086 0.000 0.752 384 L CB -0.532 41.452 42.059 -0.124 0.000 0.899 384 L HN 0.585 nan 8.230 nan 0.000 0.433 385 D N -3.021 117.330 120.400 -0.082 0.000 2.363 385 D HA -0.063 4.585 4.640 0.013 0.000 0.214 385 D C 0.456 176.723 176.300 -0.056 0.000 1.093 385 D CA -0.076 53.885 54.000 -0.066 0.000 0.837 385 D CB -0.047 40.711 40.800 -0.069 0.000 0.948 385 D HN 0.070 nan 8.370 nan 0.000 0.507 386 D N -0.534 119.832 120.400 -0.056 0.000 3.059 386 D HA -0.218 4.429 4.640 0.013 0.000 0.213 386 D C 1.042 177.307 176.300 -0.057 0.000 1.144 386 D CA 1.315 55.285 54.000 -0.049 0.000 0.975 386 D CB -1.454 39.326 40.800 -0.033 0.000 1.125 386 D HN 0.501 nan 8.370 nan 0.000 0.412 387 S N -0.248 115.412 115.700 -0.067 0.000 2.527 387 S HA 0.008 4.486 4.470 0.013 0.000 0.222 387 S C 1.162 175.710 174.600 -0.086 0.000 0.985 387 S CA -0.268 57.892 58.200 -0.067 0.000 0.921 387 S CB 0.344 63.508 63.200 -0.061 0.000 0.772 387 S HN 0.504 nan 8.310 nan 0.000 0.529 388 I N 3.240 123.742 120.570 -0.113 0.000 2.828 388 I HA -0.072 4.106 4.170 0.013 0.000 0.292 388 I C 0.361 176.376 176.117 -0.170 0.000 1.206 388 I CA 0.243 61.445 61.300 -0.164 0.000 1.420 388 I CB 0.166 38.028 38.000 -0.229 0.000 1.368 388 I HN 0.339 nan 8.210 nan 0.000 0.556 389 N N 7.438 126.040 118.700 -0.164 0.000 2.402 389 N HA 0.103 4.851 4.740 0.013 0.000 0.259 389 N C 0.679 176.062 175.510 -0.212 0.000 1.167 389 N CA -0.497 52.462 53.050 -0.151 0.000 0.949 389 N CB 0.586 39.014 38.487 -0.098 0.000 1.212 389 N HN 0.719 nan 8.380 nan 0.000 0.493 390 M N 2.298 121.798 119.600 -0.165 0.000 2.682 390 M HA -0.065 4.423 4.480 0.013 0.000 0.235 390 M C 1.740 178.079 176.300 0.066 0.000 1.114 390 M CA 0.675 55.927 55.300 -0.080 0.000 1.053 390 M CB -0.021 32.624 32.600 0.075 0.000 1.599 390 M HN 0.489 nan 8.290 nan 0.000 0.520 391 K N 0.031 120.388 120.400 -0.072 0.000 2.367 391 K HA 0.042 4.370 4.320 0.013 0.000 0.194 391 K C -0.525 176.039 176.600 -0.060 0.000 1.027 391 K CA 0.282 56.519 56.287 -0.083 0.000 1.075 391 K CB 0.427 32.800 32.500 -0.212 0.000 0.845 391 K HN 0.367 nan 8.250 nan 0.000 0.529 392 H N -0.376 118.710 119.070 0.026 0.000 2.595 392 H HA 0.079 4.642 4.556 0.013 0.000 0.313 392 H C -0.047 175.300 175.328 0.032 0.000 1.023 392 H CA -0.768 55.288 56.048 0.012 0.000 1.218 392 H CB 1.132 30.870 29.762 -0.039 0.000 1.403 392 H HN -0.001 nan 8.280 nan 0.000 0.477 393 F N 2.694 122.652 119.950 0.013 0.000 2.120 393 F HA -0.235 4.300 4.527 0.013 0.000 0.300 393 F C 2.043 177.851 175.800 0.013 0.000 1.095 393 F CA 1.569 59.553 58.000 -0.026 0.000 1.249 393 F CB 0.190 38.860 39.000 -0.551 0.000 0.995 393 F HN 0.594 nan 8.300 nan 0.000 0.480 394 E N 0.055 120.208 120.200 -0.079 0.000 2.130 394 E HA -0.199 4.159 4.350 0.013 0.000 0.196 394 E C 2.380 178.839 176.600 -0.235 0.000 0.998 394 E CA 1.433 57.734 56.400 -0.165 0.000 0.806 394 E CB -0.673 28.978 29.700 -0.081 0.000 0.738 394 E HN 0.390 nan 8.360 nan 0.000 0.459 395 S N 0.524 116.085 115.700 -0.232 0.000 2.387 395 S HA -0.147 4.331 4.470 0.013 0.000 0.230 395 S C 1.758 176.103 174.600 -0.425 0.000 1.035 395 S CA 1.131 59.136 58.200 -0.325 0.000 1.014 395 S CB -0.378 62.568 63.200 -0.424 0.000 0.836 395 S HN 0.209 nan 8.310 nan 0.000 0.466 396 F N 1.737 121.474 119.950 -0.355 0.000 2.146 396 F HA 0.013 4.548 4.527 0.013 0.000 0.298 396 F C 2.262 177.819 175.800 -0.405 0.000 1.096 396 F CA 0.822 58.595 58.000 -0.379 0.000 1.275 396 F CB -0.397 38.291 39.000 -0.519 0.000 1.008 396 F HN 0.081 nan 8.300 nan 0.000 0.480 397 K N 0.141 120.266 120.400 -0.457 0.000 2.057 397 K HA -0.134 4.194 4.320 0.013 0.000 0.207 397 K C 2.107 178.622 176.600 -0.141 0.000 1.049 397 K CA 1.327 57.273 56.287 -0.567 0.000 0.931 397 K CB -0.265 31.813 32.500 -0.702 0.000 0.714 397 K HN 0.190 nan 8.250 nan 0.000 0.440 398 R N 0.520 120.952 120.500 -0.114 0.000 2.120 398 R HA -0.079 4.269 4.340 0.013 0.000 0.234 398 R C 2.350 178.685 176.300 0.057 0.000 1.123 398 R CA 1.197 57.293 56.100 -0.006 0.000 0.975 398 R CB -0.316 29.966 30.300 -0.030 0.000 0.866 398 R HN 0.199 nan 8.270 nan 0.000 0.446 399 A N 1.221 124.051 122.820 0.017 0.000 1.930 399 A HA -0.156 4.171 4.320 0.013 0.000 0.217 399 A C 1.469 179.170 177.584 0.195 0.000 1.175 399 A CA 1.488 53.574 52.037 0.082 0.000 0.627 399 A CB -0.217 18.796 19.000 0.023 0.000 0.815 399 A HN 0.125 nan 8.150 nan 0.000 0.443 400 D N 0.225 120.732 120.400 0.179 0.000 2.117 400 D HA -0.128 4.520 4.640 0.013 0.000 0.197 400 D C 1.894 178.305 176.300 0.184 0.000 0.987 400 D CA 0.955 55.088 54.000 0.221 0.000 0.829 400 D CB -0.253 40.744 40.800 0.329 0.000 0.961 400 D HN 0.306 nan 8.370 nan 0.000 0.460 401 I N 0.564 121.241 120.570 0.178 0.000 2.208 401 I HA -0.285 3.893 4.170 0.013 0.000 0.245 401 I C 2.368 178.553 176.117 0.112 0.000 1.097 401 I CA 1.029 62.387 61.300 0.097 0.000 1.363 401 I CB -1.332 36.727 38.000 0.097 0.000 1.051 401 I HN 0.107 nan 8.210 nan 0.000 0.413 402 Y N 2.045 122.413 120.300 0.113 0.000 2.165 402 Y HA -0.228 4.330 4.550 0.013 0.000 0.286 402 Y C 2.540 178.591 175.900 0.252 0.000 1.155 402 Y CA 2.079 60.306 58.100 0.211 0.000 1.164 402 Y CB -0.263 38.307 38.460 0.183 0.000 0.978 402 Y HN 0.104 nan 8.280 nan 0.000 0.513 403 A N 0.466 123.451 122.820 0.274 0.000 1.929 403 A HA -0.168 4.160 4.320 0.013 0.000 0.216 403 A C 2.446 180.115 177.584 0.143 0.000 1.176 403 A CA 1.530 53.723 52.037 0.261 0.000 0.628 403 A CB -0.853 18.348 19.000 0.335 0.000 0.816 403 A HN 0.666 nan 8.150 nan 0.000 0.444 404 M N -0.148 119.452 119.600 -0.001 0.000 2.159 404 M HA -0.111 4.377 4.480 0.013 0.000 0.263 404 M C 2.037 178.119 176.300 -0.363 0.000 1.063 404 M CA 1.741 56.923 55.300 -0.197 0.000 1.110 404 M CB -0.392 32.001 32.600 -0.345 0.000 1.374 404 M HN 0.431 nan 8.290 nan 0.000 0.411 405 G N 0.665 109.303 108.800 -0.269 0.000 2.440 405 G HA2 -0.207 3.760 3.960 0.013 0.000 0.218 405 G HA3 -0.207 3.760 3.960 0.013 0.000 0.218 405 G C 1.385 176.442 174.900 0.261 0.000 1.154 405 G CA 0.856 45.824 45.100 -0.219 0.000 0.767 405 G HN 0.473 nan 8.290 nan 0.000 0.552 406 L N 0.242 121.667 121.223 0.336 0.000 2.083 406 L HA -0.081 4.267 4.340 0.013 0.000 0.209 406 L C 2.975 180.126 176.870 0.469 0.000 1.083 406 L CA 0.376 55.408 54.840 0.321 0.000 0.752 406 L CB -0.565 41.460 42.059 -0.057 0.000 0.899 406 L HN 0.085 nan 8.230 nan 0.000 0.433 407 V N -0.459 119.714 119.914 0.431 0.000 2.343 407 V HA -0.279 3.849 4.120 0.013 0.000 0.247 407 V C 2.392 178.818 176.094 0.552 0.000 1.051 407 V CA 1.729 64.320 62.300 0.485 0.000 1.036 407 V CB -0.625 31.422 31.823 0.373 0.000 0.654 407 V HN 0.225 nan 8.190 nan 0.000 0.451 408 F N -1.000 119.069 119.950 0.199 0.000 2.202 408 F HA -0.172 4.362 4.527 0.012 0.000 0.301 408 F C 2.150 178.050 175.800 0.167 0.000 1.082 408 F CA 0.910 58.973 58.000 0.105 0.000 1.313 408 F CB -1.159 37.848 39.000 0.011 0.000 1.024 408 F HN 0.332 nan 8.300 nan 0.000 0.495 409 W N 1.616 123.122 121.300 0.343 0.000 2.379 409 W HA -0.150 4.518 4.660 0.013 0.000 0.307 409 W C 2.226 178.900 176.519 0.258 0.000 1.200 409 W CA 1.973 59.529 57.345 0.351 0.000 1.297 409 W CB -0.406 29.328 29.460 0.458 0.000 1.140 409 W HN 0.061 nan 8.180 nan 0.000 0.507 410 E N 0.200 120.645 120.200 0.409 0.000 2.085 410 E HA -0.269 4.088 4.350 0.013 0.000 0.194 410 E C 2.101 178.718 176.600 0.028 0.000 0.994 410 E CA 1.946 58.436 56.400 0.150 0.000 0.801 410 E CB -0.502 29.449 29.700 0.419 0.000 0.743 410 E HN 0.406 nan 8.360 nan 0.000 0.453 411 I N 1.066 121.685 120.570 0.081 0.000 2.163 411 I HA -0.235 3.943 4.170 0.013 0.000 0.240 411 I C 2.627 178.656 176.117 -0.147 0.000 1.081 411 I CA 0.914 62.207 61.300 -0.012 0.000 1.353 411 I CB -0.386 37.587 38.000 -0.045 0.000 1.054 411 I HN 0.063 nan 8.210 nan 0.000 0.407 412 A N 0.717 123.384 122.820 -0.254 0.000 1.940 412 A HA -0.276 4.052 4.320 0.013 0.000 0.219 412 A C 2.384 179.758 177.584 -0.350 0.000 1.176 412 A CA 1.884 53.615 52.037 -0.509 0.000 0.631 412 A CB -0.769 17.658 19.000 -0.954 0.000 0.814 412 A HN 0.361 nan 8.150 nan 0.000 0.446 413 R N -0.646 119.725 120.500 -0.214 0.000 2.200 413 R HA -0.071 4.277 4.340 0.013 0.000 0.234 413 R C 1.355 177.621 176.300 -0.057 0.000 1.127 413 R CA 1.176 57.208 56.100 -0.113 0.000 0.989 413 R CB -0.069 29.898 30.300 -0.555 0.000 0.869 413 R HN 0.393 nan 8.270 nan 0.000 0.459 414 R N -0.886 119.565 120.500 -0.082 0.000 2.468 414 R HA 0.104 4.452 4.340 0.013 0.000 0.280 414 R C -0.231 176.026 176.300 -0.072 0.000 0.963 414 R CA -0.148 55.926 56.100 -0.044 0.000 1.083 414 R CB 0.245 30.527 30.300 -0.031 0.000 1.200 414 R HN 0.113 nan 8.270 nan 0.000 0.541 415 C N 1.873 121.117 119.300 -0.093 0.000 2.566 415 C HA 0.274 4.742 4.460 0.013 0.000 0.393 415 C C 0.858 175.831 174.990 -0.029 0.000 1.309 415 C CA 0.006 58.957 59.018 -0.112 0.000 1.801 415 C CB -0.018 27.600 27.740 -0.204 0.000 2.493 415 C HN 0.307 nan 8.230 nan 0.000 0.575 416 S N 6.178 121.852 115.700 -0.043 0.000 2.438 416 S HA 0.653 5.131 4.470 0.013 0.000 0.316 416 S C -0.670 173.942 174.600 0.021 0.000 1.084 416 S CA -0.521 57.698 58.200 0.032 0.000 1.107 416 S CB 0.101 63.257 63.200 -0.073 0.000 0.981 416 S HN 0.693 nan 8.310 nan 0.000 0.466 417 I N 4.367 124.966 120.570 0.048 0.000 2.390 417 I HA 0.400 4.578 4.170 0.013 0.000 0.283 417 I C 1.004 177.143 176.117 0.036 0.000 1.016 417 I CA -0.535 60.779 61.300 0.023 0.000 1.151 417 I CB 1.309 39.316 38.000 0.012 0.000 1.293 417 I HN 0.928 nan 8.210 nan 0.000 0.458 418 G N 4.298 113.114 108.800 0.027 0.000 2.246 418 G HA2 -0.145 3.823 3.960 0.013 0.000 0.273 418 G HA3 -0.145 3.823 3.960 0.013 0.000 0.273 418 G C 0.971 175.896 174.900 0.042 0.000 1.055 418 G CA 0.478 45.593 45.100 0.026 0.000 0.851 418 G HN 1.388 nan 8.290 nan 0.000 0.500 419 G N -1.213 107.631 108.800 0.072 0.000 2.225 419 G HA2 -0.197 3.771 3.960 0.013 0.000 0.254 419 G HA3 -0.197 3.771 3.960 0.013 0.000 0.254 419 G C 0.679 175.656 174.900 0.128 0.000 0.988 419 G CA 0.724 45.890 45.100 0.110 0.000 0.625 419 G HN 2.254 nan 8.290 nan 0.000 0.527 420 I N 0.015 120.639 120.570 0.089 0.000 2.342 420 I HA 0.821 4.999 4.170 0.013 0.000 0.291 420 I C 0.359 176.534 176.117 0.098 0.000 1.010 420 I CA -0.646 60.660 61.300 0.011 0.000 1.308 420 I CB 0.955 38.960 38.000 0.008 0.000 1.400 420 I HN 0.444 nan 8.210 nan 0.000 0.488 421 H N 2.608 121.685 119.070 0.011 0.000 2.863 421 H HA 0.556 5.121 4.556 0.014 0.000 0.274 421 H C -1.611 173.712 175.328 -0.008 0.000 1.457 421 H CA -0.902 55.152 56.048 0.011 0.000 1.151 421 H CB 1.191 30.946 29.762 -0.012 0.000 1.844 421 H HN 0.560 nan 8.280 nan 0.000 0.562 422 E N 0.245 120.496 120.200 0.086 0.000 2.243 422 E HA 0.268 4.626 4.350 0.013 0.000 0.260 422 E C -0.769 175.859 176.600 0.046 0.000 0.985 422 E CA -0.523 55.867 56.400 -0.018 0.000 0.858 422 E CB 0.968 30.625 29.700 -0.073 0.000 1.210 422 E HN 0.419 nan 8.360 nan 0.000 0.411 423 D N 0.258 120.631 120.400 -0.045 0.000 2.344 423 D HA 0.013 4.661 4.640 0.013 0.000 0.244 423 D C -0.472 175.760 176.300 -0.115 0.000 1.134 423 D CA -0.070 53.912 54.000 -0.030 0.000 0.930 423 D CB 0.296 41.060 40.800 -0.060 0.000 1.175 423 D HN 0.343 nan 8.370 nan 0.000 0.437 424 Y N 1.190 121.410 120.300 -0.134 0.000 2.497 424 Y HA 0.100 4.664 4.550 0.023 0.000 0.334 424 Y C -0.272 175.516 175.900 -0.187 0.000 1.199 424 Y CA 0.597 58.595 58.100 -0.170 0.000 1.425 424 Y CB 0.456 38.795 38.460 -0.202 0.000 1.291 424 Y HN 0.091 nan 8.280 nan 0.000 0.562 425 Q N 5.125 124.026 119.800 -1.498 0.000 2.391 425 Q HA 0.385 4.733 4.340 0.013 0.000 0.279 425 Q C -1.313 174.281 176.000 -0.678 0.000 1.028 425 Q CA -0.830 54.399 55.803 -0.957 0.000 0.836 425 Q CB 2.410 30.552 28.738 -0.995 0.000 1.414 425 Q HN 0.846 nan 8.270 nan 0.000 0.397 426 L N 2.158 123.344 121.223 -0.061 0.000 2.439 426 L HA 0.402 4.750 4.340 0.013 0.000 0.261 426 L C -2.034 174.986 176.870 0.249 0.000 1.153 426 L CA -1.705 53.289 54.840 0.255 0.000 0.808 426 L CB 0.535 42.809 42.059 0.358 0.000 1.126 426 L HN 0.249 nan 8.230 nan 0.000 0.460 427 P HA -0.005 nan 4.420 nan 0.000 0.265 427 P C -1.013 176.073 177.300 -0.357 0.000 1.193 427 P CA 0.297 63.072 63.100 -0.542 0.000 0.765 427 P CB 0.108 31.367 31.700 -0.734 0.000 0.823 428 Y N 0.287 120.367 120.300 -0.366 0.000 4.490 428 Y HA -0.291 4.267 4.550 0.013 0.000 0.233 428 Y C 1.392 177.192 175.900 -0.166 0.000 1.101 428 Y CA 0.837 58.762 58.100 -0.292 0.000 2.010 428 Y CB -3.407 34.898 38.460 -0.257 0.000 1.622 428 Y HN 0.501 nan 8.280 nan 0.000 0.675 429 Y N 0.405 120.702 120.300 -0.006 0.000 2.315 429 Y HA -0.148 4.412 4.550 0.016 0.000 0.288 429 Y C 1.793 177.721 175.900 0.046 0.000 1.154 429 Y CA 1.649 59.781 58.100 0.054 0.000 1.229 429 Y CB -0.532 37.976 38.460 0.080 0.000 0.980 429 Y HN 0.318 nan 8.280 nan 0.000 0.540 430 D N 0.190 120.019 120.400 -0.951 0.000 2.305 430 D HA -0.044 4.604 4.640 0.013 0.000 0.206 430 D C 1.405 177.532 176.300 -0.289 0.000 0.974 430 D CA 0.775 54.373 54.000 -0.671 0.000 0.871 430 D CB -0.711 39.560 40.800 -0.883 0.000 0.947 430 D HN 0.534 nan 8.370 nan 0.000 0.516 431 L N -0.166 120.931 121.223 -0.211 0.000 2.616 431 L HA 0.318 4.666 4.340 0.013 0.000 0.229 431 L C 0.017 176.839 176.870 -0.081 0.000 1.110 431 L CA -0.140 54.629 54.840 -0.117 0.000 0.884 431 L CB 0.878 42.887 42.059 -0.084 0.000 1.115 431 L HN -0.147 nan 8.230 nan 0.000 0.481 432 V N -0.770 119.111 119.914 -0.055 0.000 2.971 432 V HA 0.416 4.544 4.120 0.013 0.000 0.309 432 V C -2.266 173.833 176.094 0.008 0.000 1.130 432 V CA -1.379 60.904 62.300 -0.030 0.000 0.964 432 V CB 2.715 34.517 31.823 -0.034 0.000 1.029 432 V HN -0.083 nan 8.190 nan 0.000 0.427 433 P HA 0.212 nan 4.420 nan 0.000 0.272 433 P C -0.456 176.876 177.300 0.054 0.000 1.240 433 P CA -0.002 63.115 63.100 0.030 0.000 0.791 433 P CB 0.467 32.177 31.700 0.017 0.000 0.978 434 S N 1.040 116.781 115.700 0.068 0.000 2.579 434 S HA 0.122 4.600 4.470 0.013 0.000 0.275 434 S C 0.209 174.850 174.600 0.069 0.000 1.345 434 S CA 0.044 58.297 58.200 0.087 0.000 1.031 434 S CB -0.486 62.768 63.200 0.091 0.000 0.892 434 S HN 0.691 nan 8.310 nan 0.000 0.529 435 D N 1.948 122.395 120.400 0.079 0.000 2.927 435 D HA -0.093 4.555 4.640 0.013 0.000 0.236 435 D C -2.571 173.759 176.300 0.050 0.000 1.163 435 D CA 0.072 54.111 54.000 0.065 0.000 0.801 435 D CB -0.713 40.117 40.800 0.049 0.000 0.975 435 D HN 0.374 nan 8.370 nan 0.000 0.413 436 P HA 0.214 nan 4.420 nan 0.000 0.271 436 P C -0.292 177.020 177.300 0.020 0.000 1.216 436 P CA -0.469 62.645 63.100 0.023 0.000 0.776 436 P CB 1.009 32.717 31.700 0.013 0.000 0.881 437 S N 0.787 116.489 115.700 0.003 0.000 2.672 437 S HA 0.194 4.672 4.470 0.013 0.000 0.276 437 S C 1.250 175.844 174.600 -0.010 0.000 1.207 437 S CA -0.701 57.501 58.200 0.004 0.000 1.002 437 S CB 0.526 63.725 63.200 -0.001 0.000 0.998 437 S HN 0.142 nan 8.310 nan 0.000 0.542 438 V N 1.296 121.207 119.914 -0.004 0.000 2.392 438 V HA -0.168 3.960 4.120 0.013 0.000 0.249 438 V C 2.865 178.935 176.094 -0.040 0.000 1.059 438 V CA 2.323 64.612 62.300 -0.018 0.000 1.051 438 V CB -1.082 30.737 31.823 -0.006 0.000 0.658 438 V HN 1.024 nan 8.190 nan 0.000 0.455 439 E N 0.405 120.585 120.200 -0.033 0.000 2.051 439 E HA -0.254 4.103 4.350 0.013 0.000 0.192 439 E C 2.183 178.748 176.600 -0.058 0.000 0.991 439 E CA 1.818 58.193 56.400 -0.042 0.000 0.799 439 E CB -0.053 29.629 29.700 -0.029 0.000 0.748 439 E HN 0.757 nan 8.360 nan 0.000 0.449 440 E N -0.196 119.970 120.200 -0.056 0.000 2.077 440 E HA -0.182 4.176 4.350 0.013 0.000 0.193 440 E C 2.186 178.716 176.600 -0.116 0.000 0.989 440 E CA 1.163 57.520 56.400 -0.072 0.000 0.800 440 E CB -0.091 29.576 29.700 -0.054 0.000 0.746 440 E HN 0.255 nan 8.360 nan 0.000 0.452 441 M N 0.298 119.821 119.600 -0.128 0.000 2.175 441 M HA -0.114 4.374 4.480 0.013 0.000 0.264 441 M C 2.276 178.447 176.300 -0.216 0.000 1.063 441 M CA 1.355 56.529 55.300 -0.210 0.000 1.119 441 M CB -0.795 31.701 32.600 -0.174 0.000 1.377 441 M HN 0.032 nan 8.290 nan 0.000 0.415 442 R N 0.528 120.941 120.500 -0.146 0.000 2.096 442 R HA -0.175 4.172 4.340 0.013 0.000 0.235 442 R C 2.271 178.496 176.300 -0.126 0.000 1.127 442 R CA 1.678 57.701 56.100 -0.130 0.000 0.968 442 R CB -0.092 30.154 30.300 -0.091 0.000 0.861 442 R HN 0.291 nan 8.270 nan 0.000 0.440 443 K N -0.125 120.206 120.400 -0.114 0.000 2.026 443 K HA -0.113 4.215 4.320 0.013 0.000 0.208 443 K C 1.862 178.391 176.600 -0.119 0.000 1.048 443 K CA 1.744 57.972 56.287 -0.099 0.000 0.929 443 K CB 0.019 32.469 32.500 -0.083 0.000 0.713 443 K HN 0.070 nan 8.250 nan 0.000 0.439 444 V N 0.536 120.351 119.914 -0.164 0.000 2.307 444 V HA -0.206 3.922 4.120 0.013 0.000 0.245 444 V C 2.277 178.249 176.094 -0.204 0.000 1.045 444 V CA 1.569 63.753 62.300 -0.193 0.000 1.024 444 V CB -0.114 31.539 31.823 -0.283 0.000 0.651 444 V HN 0.168 nan 8.190 nan 0.000 0.449 445 V N -1.494 118.261 119.914 -0.266 0.000 2.535 445 V HA -0.146 3.982 4.120 0.013 0.000 0.246 445 V C 2.269 178.282 176.094 -0.134 0.000 1.045 445 V CA 1.847 64.014 62.300 -0.220 0.000 1.058 445 V CB -0.130 31.513 31.823 -0.301 0.000 0.689 445 V HN 0.615 nan 8.190 nan 0.000 0.461 446 C N -0.537 118.687 119.300 -0.127 0.000 2.520 446 C HA 0.079 4.546 4.460 0.013 0.000 0.291 446 C C 2.601 177.552 174.990 -0.065 0.000 1.364 446 C CA 0.093 59.057 59.018 -0.090 0.000 1.781 446 C CB -0.336 27.349 27.740 -0.092 0.000 2.171 446 C HN 0.577 nan 8.230 nan 0.000 0.516 447 E N 1.055 121.213 120.200 -0.069 0.000 2.016 447 E HA -0.179 4.179 4.350 0.013 0.000 0.190 447 E C 2.018 178.591 176.600 -0.047 0.000 0.985 447 E CA 1.015 57.383 56.400 -0.053 0.000 0.802 447 E CB -0.238 29.429 29.700 -0.054 0.000 0.762 447 E HN 0.639 nan 8.360 nan 0.000 0.448 448 Q N 0.480 120.246 119.800 -0.057 0.000 2.451 448 Q HA 0.017 4.365 4.340 0.013 0.000 0.206 448 Q C -0.193 175.784 176.000 -0.038 0.000 0.947 448 Q CA 0.152 55.926 55.803 -0.048 0.000 0.937 448 Q CB 0.110 28.812 28.738 -0.058 0.000 1.025 448 Q HN 0.114 nan 8.270 nan 0.000 0.511 449 K N 0.621 120.997 120.400 -0.041 0.000 3.012 449 K HA -0.200 4.128 4.320 0.013 0.000 0.259 449 K C -0.676 175.919 176.600 -0.008 0.000 0.989 449 K CA 0.287 56.564 56.287 -0.017 0.000 0.728 449 K CB -1.882 30.621 32.500 0.006 0.000 1.260 449 K HN 0.277 nan 8.250 nan 0.000 0.480 450 L N 0.132 121.337 121.223 -0.031 0.000 2.421 450 L HA 0.472 4.820 4.340 0.013 0.000 0.263 450 L C 0.619 177.490 176.870 0.003 0.000 1.122 450 L CA -0.795 54.033 54.840 -0.020 0.000 0.804 450 L CB 0.896 42.935 42.059 -0.032 0.000 1.150 450 L HN 0.040 nan 8.230 nan 0.000 0.457 451 R N 0.655 121.105 120.500 -0.083 0.000 2.836 451 R HA 0.543 4.891 4.340 0.013 0.000 0.269 451 R C -2.556 173.399 176.300 -0.575 0.000 1.010 451 R CA -2.251 53.630 56.100 -0.365 0.000 0.930 451 R CB 1.092 31.187 30.300 -0.342 0.000 1.218 451 R HN 0.218 nan 8.270 nan 0.000 0.473 452 P HA 0.096 nan 4.420 nan 0.000 0.269 452 P C -0.842 176.196 177.300 -0.436 0.000 1.215 452 P CA -0.279 62.139 63.100 -1.137 0.000 0.780 452 P CB 0.438 30.820 31.700 -2.198 0.000 0.898 453 N N 1.810 120.431 118.700 -0.131 0.000 2.497 453 N HA 0.117 4.865 4.740 0.013 0.000 0.268 453 N C -0.833 174.804 175.510 0.211 0.000 1.171 453 N CA 0.194 53.285 53.050 0.068 0.000 0.948 453 N CB -0.135 38.385 38.487 0.055 0.000 1.069 453 N HN 0.235 nan 8.380 nan 0.000 0.460 454 I N 4.904 125.517 120.570 0.072 0.000 2.330 454 I HA 0.293 4.471 4.170 0.013 0.000 0.286 454 I C -1.930 173.981 176.117 -0.344 0.000 1.025 454 I CA -2.100 59.131 61.300 -0.115 0.000 1.197 454 I CB 1.299 39.379 38.000 0.132 0.000 1.358 454 I HN 0.454 nan 8.210 nan 0.000 0.467 455 P HA 0.012 nan 4.420 nan 0.000 0.265 455 P C 0.430 177.518 177.300 -0.352 0.000 1.187 455 P CA 0.117 62.877 63.100 -0.566 0.000 0.766 455 P CB 0.658 31.855 31.700 -0.839 0.000 0.820 456 N N 3.034 121.635 118.700 -0.165 0.000 2.166 456 N HA -0.195 4.553 4.740 0.013 0.000 0.186 456 N C 1.673 177.176 175.510 -0.011 0.000 1.019 456 N CA 1.289 54.304 53.050 -0.058 0.000 0.856 456 N CB -0.210 38.259 38.487 -0.031 0.000 0.993 456 N HN 0.347 nan 8.380 nan 0.000 0.426 457 R N -0.912 119.571 120.500 -0.029 0.000 2.170 457 R HA -0.149 4.198 4.340 0.013 0.000 0.242 457 R C 1.050 177.476 176.300 0.209 0.000 1.145 457 R CA 1.384 57.523 56.100 0.065 0.000 0.984 457 R CB -0.902 29.435 30.300 0.061 0.000 0.869 457 R HN 0.300 nan 8.270 nan 0.000 0.455 458 W N 1.657 122.964 121.300 0.011 0.000 2.538 458 W HA -0.012 4.656 4.660 0.012 0.000 0.254 458 W C 1.858 178.380 176.519 0.005 0.000 1.249 458 W CA 0.213 57.561 57.345 0.004 0.000 1.253 458 W CB -0.373 29.094 29.460 0.011 0.000 1.130 458 W HN 0.227 nan 8.180 nan 0.000 0.618 459 Q N -0.580 119.347 119.800 0.212 0.000 2.311 459 Q HA -0.048 4.300 4.340 0.013 0.000 0.203 459 Q C 2.051 178.105 176.000 0.090 0.000 0.954 459 Q CA 1.120 57.001 55.803 0.129 0.000 0.885 459 Q CB -0.660 28.133 28.738 0.091 0.000 0.963 459 Q HN 0.199 nan 8.270 nan 0.000 0.471 460 S N 0.584 116.337 115.700 0.089 0.000 2.335 460 S HA -0.085 4.392 4.470 0.013 0.000 0.217 460 S C 1.184 175.811 174.600 0.045 0.000 1.032 460 S CA 0.418 58.653 58.200 0.059 0.000 0.985 460 S CB -0.264 62.970 63.200 0.057 0.000 0.896 460 S HN 0.535 nan 8.310 nan 0.000 0.445 461 C N 4.117 123.447 119.300 0.050 0.000 2.624 461 C HA 0.214 4.682 4.460 0.013 0.000 0.397 461 C C 1.904 176.895 174.990 0.001 0.000 1.331 461 C CA -0.572 58.456 59.018 0.017 0.000 1.716 461 C CB -0.884 26.861 27.740 0.008 0.000 2.452 461 C HN 0.728 nan 8.230 nan 0.000 0.586 462 E N 4.175 124.370 120.200 -0.008 0.000 2.097 462 E HA -0.210 4.147 4.350 0.013 0.000 0.196 462 E C 2.045 178.619 176.600 -0.043 0.000 1.000 462 E CA 1.874 58.264 56.400 -0.016 0.000 0.804 462 E CB 0.000 29.690 29.700 -0.017 0.000 0.740 462 E HN 0.933 nan 8.360 nan 0.000 0.454 463 A N 0.985 123.764 122.820 -0.069 0.000 1.908 463 A HA -0.164 4.164 4.320 0.013 0.000 0.218 463 A C 2.134 179.624 177.584 -0.157 0.000 1.181 463 A CA 1.246 53.217 52.037 -0.110 0.000 0.627 463 A CB -0.484 18.441 19.000 -0.125 0.000 0.818 463 A HN 0.328 nan 8.150 nan 0.000 0.445 464 L N -0.624 120.490 121.223 -0.182 0.000 2.217 464 L HA -0.037 4.311 4.340 0.013 0.000 0.211 464 L C 2.474 179.280 176.870 -0.108 0.000 1.107 464 L CA 1.798 56.462 54.840 -0.294 0.000 0.783 464 L CB -1.326 40.484 42.059 -0.416 0.000 0.919 464 L HN 0.545 nan 8.230 nan 0.000 0.442 465 R N -0.363 120.128 120.500 -0.014 0.000 2.092 465 R HA -0.100 4.248 4.340 0.013 0.000 0.231 465 R C 2.181 178.488 176.300 0.011 0.000 1.119 465 R CA 1.044 57.170 56.100 0.044 0.000 0.970 465 R CB 0.141 30.466 30.300 0.042 0.000 0.864 465 R HN 0.153 nan 8.270 nan 0.000 0.440 466 V N 0.866 120.762 119.914 -0.029 0.000 2.379 466 V HA -0.234 3.894 4.120 0.013 0.000 0.245 466 V C 2.458 178.527 176.094 -0.041 0.000 1.044 466 V CA 1.337 63.618 62.300 -0.031 0.000 1.036 466 V CB -0.288 31.509 31.823 -0.043 0.000 0.664 466 V HN 0.326 nan 8.190 nan 0.000 0.453 467 M N 0.118 119.664 119.600 -0.089 0.000 2.080 467 M HA -0.158 4.329 4.480 0.013 0.000 0.260 467 M C 2.469 178.748 176.300 -0.034 0.000 1.068 467 M CA 2.353 57.593 55.300 -0.100 0.000 1.109 467 M CB -1.460 30.988 32.600 -0.253 0.000 1.342 467 M HN 0.403 nan 8.290 nan 0.000 0.405 468 A N -0.045 122.785 122.820 0.016 0.000 1.908 468 A HA -0.223 4.105 4.320 0.013 0.000 0.218 468 A C 2.315 179.899 177.584 -0.001 0.000 1.181 468 A CA 2.140 54.255 52.037 0.129 0.000 0.627 468 A CB -0.701 18.475 19.000 0.294 0.000 0.818 468 A HN 0.521 nan 8.150 nan 0.000 0.445 469 K N -0.429 119.968 120.400 -0.005 0.000 2.097 469 K HA -0.038 4.290 4.320 0.013 0.000 0.205 469 K C 1.779 178.319 176.600 -0.099 0.000 1.050 469 K CA 1.325 57.592 56.287 -0.034 0.000 0.938 469 K CB -0.279 32.220 32.500 -0.002 0.000 0.718 469 K HN 0.521 nan 8.250 nan 0.000 0.442 470 I N 0.747 121.267 120.570 -0.084 0.000 2.202 470 I HA -0.312 3.866 4.170 0.013 0.000 0.242 470 I C 2.375 178.310 176.117 -0.304 0.000 1.091 470 I CA 1.234 62.471 61.300 -0.105 0.000 1.368 470 I CB -0.177 37.848 38.000 0.043 0.000 1.058 470 I HN 0.234 nan 8.210 nan 0.000 0.410 471 M N -0.076 119.283 119.600 -0.401 0.000 2.073 471 M HA -0.266 4.222 4.480 0.013 0.000 0.258 471 M C 2.496 177.997 176.300 -1.332 0.000 1.070 471 M CA 2.007 56.704 55.300 -1.005 0.000 1.103 471 M CB -0.562 31.460 32.600 -0.963 0.000 1.321 471 M HN 0.077 nan 8.290 nan 0.000 0.405 472 R N 0.113 120.177 120.500 -0.728 0.000 2.091 472 R HA -0.131 4.217 4.340 0.013 0.000 0.238 472 R C 1.976 177.878 176.300 -0.664 0.000 1.136 472 R CA 1.253 57.067 56.100 -0.477 0.000 0.959 472 R CB -0.329 29.849 30.300 -0.203 0.000 0.856 472 R HN 0.450 nan 8.270 nan 0.000 0.437 473 E N -0.337 119.545 120.200 -0.530 0.000 2.418 473 E HA -0.133 4.225 4.350 0.013 0.000 0.197 473 E C 1.653 178.036 176.600 -0.362 0.000 1.026 473 E CA 0.690 56.816 56.400 -0.457 0.000 0.862 473 E CB 0.031 29.659 29.700 -0.120 0.000 0.799 473 E HN 0.407 nan 8.360 nan 0.000 0.518 474 C N -0.291 118.751 119.300 -0.429 0.000 2.735 474 C HA 0.073 4.541 4.460 0.013 0.000 0.271 474 C C 1.532 176.562 174.990 0.067 0.000 1.281 474 C CA -0.572 58.311 59.018 -0.225 0.000 1.719 474 C CB -0.695 26.821 27.740 -0.374 0.000 2.024 474 C HN 0.498 nan 8.230 nan 0.000 0.566 475 W N -0.297 120.901 121.300 -0.170 0.000 3.316 475 W HA 0.340 5.007 4.660 0.011 0.000 0.327 475 W C 0.206 176.776 176.519 0.085 0.000 1.232 475 W CA -1.154 56.196 57.345 0.008 0.000 1.805 475 W CB -1.438 27.989 29.460 -0.055 0.000 1.090 475 W HN 0.271 nan 8.180 nan 0.000 0.654 476 Y N 1.023 121.509 120.300 0.311 0.000 2.702 476 Y HA 0.122 4.680 4.550 0.014 0.000 0.336 476 Y C 1.796 177.788 175.900 0.153 0.000 1.235 476 Y CA 0.404 58.617 58.100 0.190 0.000 1.492 476 Y CB 0.219 38.750 38.460 0.118 0.000 1.308 476 Y HN -0.025 nan 8.280 nan 0.000 0.589 477 A N 2.419 125.400 122.820 0.268 0.000 1.972 477 A HA -0.173 4.155 4.320 0.013 0.000 0.219 477 A C 1.240 178.875 177.584 0.085 0.000 1.169 477 A CA 1.034 53.143 52.037 0.120 0.000 0.635 477 A CB -0.404 18.638 19.000 0.070 0.000 0.810 477 A HN 0.716 nan 8.150 nan 0.000 0.446 478 N N 0.707 119.472 118.700 0.108 0.000 2.439 478 N HA 0.187 4.935 4.740 0.013 0.000 0.243 478 N C 1.209 176.767 175.510 0.079 0.000 1.088 478 N CA 0.601 53.681 53.050 0.049 0.000 0.940 478 N CB 0.917 39.401 38.487 -0.005 0.000 1.180 478 N HN 0.160 nan 8.380 nan 0.000 0.505 479 G N 3.114 111.942 108.800 0.047 0.000 2.503 479 G HA2 -0.318 3.650 3.960 0.013 0.000 0.221 479 G HA3 -0.318 3.650 3.960 0.013 0.000 0.221 479 G C 1.272 176.201 174.900 0.048 0.000 1.131 479 G CA 1.104 46.233 45.100 0.049 0.000 0.756 479 G HN 0.677 nan 8.290 nan 0.000 0.572 480 A N 0.437 123.266 122.820 0.016 0.000 2.121 480 A HA 0.466 4.794 4.320 0.013 0.000 0.218 480 A C 2.517 180.110 177.584 0.016 0.000 1.154 480 A CA 1.766 53.805 52.037 0.004 0.000 0.679 480 A CB -0.272 18.715 19.000 -0.021 0.000 0.795 480 A HN 0.781 nan 8.150 nan 0.000 0.458 481 A N -0.543 122.293 122.820 0.025 0.000 2.238 481 A HA 0.232 4.560 4.320 0.013 0.000 0.210 481 A C 1.192 178.905 177.584 0.214 0.000 1.179 481 A CA -0.319 51.715 52.037 -0.005 0.000 0.827 481 A CB -0.043 18.776 19.000 -0.302 0.000 0.856 481 A HN 0.496 nan 8.150 nan 0.000 0.488 482 R N -0.212 120.441 120.500 0.255 0.000 2.641 482 R HA 0.423 4.770 4.340 0.013 0.000 0.269 482 R C -0.321 176.067 176.300 0.147 0.000 1.074 482 R CA -0.384 55.869 56.100 0.255 0.000 1.133 482 R CB 0.423 30.837 30.300 0.191 0.000 1.029 482 R HN 0.324 nan 8.270 nan 0.000 0.488 483 L N 0.444 121.729 121.223 0.104 0.000 2.476 483 L HA 0.066 4.414 4.340 0.013 0.000 0.264 483 L C 0.978 177.885 176.870 0.060 0.000 1.224 483 L CA 0.397 55.277 54.840 0.066 0.000 0.821 483 L CB 0.369 42.444 42.059 0.027 0.000 1.101 483 L HN 0.546 nan 8.230 nan 0.000 0.488 484 T N 0.047 114.637 114.554 0.060 0.000 2.928 484 T HA 0.367 4.725 4.350 0.013 0.000 0.284 484 T C 0.909 175.650 174.700 0.069 0.000 1.008 484 T CA 0.077 62.223 62.100 0.076 0.000 1.057 484 T CB 1.770 70.681 68.868 0.072 0.000 1.018 484 T HN 0.692 nan 8.240 nan 0.000 0.493 485 A N 3.618 126.494 122.820 0.094 0.000 1.940 485 A HA -0.023 4.305 4.320 0.013 0.000 0.219 485 A C 2.225 179.835 177.584 0.042 0.000 1.176 485 A CA 1.327 53.387 52.037 0.038 0.000 0.631 485 A CB -0.787 18.197 19.000 -0.027 0.000 0.814 485 A HN 0.824 nan 8.150 nan 0.000 0.446 486 L N -1.174 120.086 121.223 0.061 0.000 2.017 486 L HA -0.206 4.142 4.340 0.013 0.000 0.208 486 L C 2.820 179.720 176.870 0.051 0.000 1.073 486 L CA 2.087 56.960 54.840 0.056 0.000 0.745 486 L CB -0.343 41.753 42.059 0.062 0.000 0.894 486 L HN 0.515 nan 8.230 nan 0.000 0.432 487 R N 0.399 120.930 120.500 0.051 0.000 2.083 487 R HA -0.190 4.158 4.340 0.013 0.000 0.237 487 R C 2.135 178.463 176.300 0.046 0.000 1.137 487 R CA 1.720 57.847 56.100 0.045 0.000 0.951 487 R CB -0.408 29.919 30.300 0.045 0.000 0.851 487 R HN 0.354 nan 8.270 nan 0.000 0.434 488 I N 0.870 121.471 120.570 0.052 0.000 2.286 488 I HA -0.280 3.898 4.170 0.013 0.000 0.248 488 I C 2.486 178.652 176.117 0.081 0.000 1.115 488 I CA 1.042 62.388 61.300 0.075 0.000 1.392 488 I CB -0.403 37.651 38.000 0.090 0.000 1.065 488 I HN 0.200 nan 8.210 nan 0.000 0.418 489 K N 1.846 122.286 120.400 0.066 0.000 2.026 489 K HA -0.193 4.135 4.320 0.013 0.000 0.208 489 K C 1.983 178.606 176.600 0.038 0.000 1.048 489 K CA 1.721 58.041 56.287 0.054 0.000 0.929 489 K CB -0.113 32.416 32.500 0.049 0.000 0.713 489 K HN 0.312 nan 8.250 nan 0.000 0.439 490 K N -0.220 120.202 120.400 0.037 0.000 1.985 490 K HA -0.121 4.206 4.320 0.013 0.000 0.210 490 K C 2.211 178.823 176.600 0.019 0.000 1.047 490 K CA 1.994 58.297 56.287 0.027 0.000 0.932 490 K CB -0.545 31.973 32.500 0.029 0.000 0.716 490 K HN 0.357 nan 8.250 nan 0.000 0.439 491 T N 0.722 115.290 114.554 0.023 0.000 2.881 491 T HA -0.113 4.245 4.350 0.013 0.000 0.270 491 T C 1.821 176.523 174.700 0.002 0.000 1.068 491 T CA 0.784 62.893 62.100 0.014 0.000 1.131 491 T CB -0.055 68.825 68.868 0.019 0.000 0.871 491 T HN -0.038 nan 8.240 nan 0.000 0.479 492 L N 1.074 122.300 121.223 0.006 0.000 2.156 492 L HA 0.233 4.580 4.340 0.013 0.000 0.208 492 L C 2.886 179.739 176.870 -0.027 0.000 1.095 492 L CA 1.226 56.054 54.840 -0.021 0.000 0.770 492 L CB -0.979 41.070 42.059 -0.017 0.000 0.914 492 L HN 0.281 nan 8.230 nan 0.000 0.439 493 S N -1.018 114.676 115.700 -0.011 0.000 2.368 493 S HA -0.217 4.261 4.470 0.013 0.000 0.224 493 S C 1.807 176.398 174.600 -0.015 0.000 1.029 493 S CA 1.224 59.417 58.200 -0.012 0.000 0.988 493 S CB -0.066 63.134 63.200 0.000 0.000 0.838 493 S HN 0.491 nan 8.310 nan 0.000 0.462 494 Q N 1.416 121.210 119.800 -0.010 0.000 2.030 494 Q HA -0.100 4.248 4.340 0.013 0.000 0.204 494 Q C 2.038 178.026 176.000 -0.020 0.000 0.986 494 Q CA 1.514 57.310 55.803 -0.011 0.000 0.843 494 Q CB -0.741 27.994 28.738 -0.005 0.000 0.904 494 Q HN 0.413 nan 8.270 nan 0.000 0.420 495 L N 0.099 121.306 121.223 -0.026 0.000 2.042 495 L HA -0.131 4.217 4.340 0.013 0.000 0.210 495 L C 2.359 179.202 176.870 -0.045 0.000 1.076 495 L CA 2.432 57.249 54.840 -0.038 0.000 0.749 495 L CB -1.191 40.836 42.059 -0.052 0.000 0.893 495 L HN 0.367 nan 8.230 nan 0.000 0.432 496 S N -1.448 114.224 115.700 -0.046 0.000 2.442 496 S HA -0.186 4.292 4.470 0.013 0.000 0.236 496 S C 1.851 176.428 174.600 -0.038 0.000 1.007 496 S CA 1.321 59.492 58.200 -0.049 0.000 0.965 496 S CB -0.174 62.995 63.200 -0.050 0.000 0.773 496 S HN 0.697 nan 8.310 nan 0.000 0.504 497 Q N -0.324 119.458 119.800 -0.030 0.000 2.398 497 Q HA 0.149 4.497 4.340 0.013 0.000 0.204 497 Q C 1.534 177.521 176.000 -0.023 0.000 0.932 497 Q CA 0.414 56.203 55.803 -0.024 0.000 0.916 497 Q CB 0.103 28.830 28.738 -0.018 0.000 1.024 497 Q HN 0.626 nan 8.270 nan 0.000 0.504 498 Q N 0.224 120.009 119.800 -0.025 0.000 2.365 498 Q HA 0.007 4.354 4.340 0.013 0.000 0.203 498 Q C 0.015 175.999 176.000 -0.027 0.000 0.929 498 Q CA 0.448 56.237 55.803 -0.023 0.000 0.948 498 Q CB 0.554 29.279 28.738 -0.021 0.000 1.043 498 Q HN 0.303 nan 8.270 nan 0.000 0.505 499 E N -0.313 119.867 120.200 -0.032 0.000 3.085 499 E HA 0.208 4.566 4.350 0.013 0.000 0.179 499 E C 0.096 176.674 176.600 -0.036 0.000 0.951 499 E CA -0.100 56.279 56.400 -0.036 0.000 1.326 499 E CB 1.225 30.898 29.700 -0.045 0.000 1.043 499 E HN 0.332 nan 8.360 nan 0.000 0.457 500 G N 0.000 108.781 108.800 -0.031 0.000 5.446 500 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 500 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 500 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925