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 3eiq_1_C DATA FIRST_RESID 161 DATA SEQUENCE ETAFEKTLTP IIQEYFEHGD TNEVAEMLRD LNLGEMKSGV PVLAVSLALE DATA SEQUENCE GKASHREMTS KLLSDLCGTV MSTNDVEKSF DKLLKDLPEL ALDTPRAPQL DATA SEQUENCE VGQFIARAVG DGILCNTYID SYKXXXDCVQ ARAALDKATV LLSMXXXXXX DATA SEQUENCE XXXVWGSGGG QQPVNHLVKE IDMLLKEYLL SGDISEAEHC LKELEVPHFH DATA SEQUENCE HELVYEAIVM VLESTGESAF KMILDLLKSL WKSSTITIDQ MKRGYERIYN DATA SEQUENCE EIPDINLDVP HSYSVLERFV EECFQAGIIS KQLRDLCPSR 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 161 E HA 0.000 nan 4.350 nan 0.000 0.291 161 E C 0.000 176.686 176.600 0.143 0.000 1.382 161 E CA 0.000 56.434 56.400 0.056 0.000 0.976 161 E CB 0.000 29.724 29.700 0.039 0.000 0.812 162 T N -0.322 114.290 114.554 0.096 0.000 3.051 162 T HA 0.181 4.530 4.350 -0.001 0.000 0.269 162 T C 1.734 176.486 174.700 0.087 0.000 1.127 162 T CA 1.014 63.167 62.100 0.089 0.000 1.107 162 T CB -0.210 68.687 68.868 0.048 0.000 0.898 162 T HN 0.464 nan 8.240 nan 0.000 0.517 163 A N 0.466 123.340 122.820 0.089 0.000 2.172 163 A HA 0.162 4.482 4.320 -0.001 0.000 0.216 163 A C 1.706 179.381 177.584 0.151 0.000 1.154 163 A CA 0.492 52.579 52.037 0.084 0.000 0.701 163 A CB -0.945 18.090 19.000 0.058 0.000 0.789 163 A HN 0.479 nan 8.150 nan 0.000 0.465 164 F N 1.530 121.472 119.950 -0.012 0.000 2.009 164 F HA -0.128 4.399 4.527 -0.001 0.000 0.293 164 F C 2.135 177.925 175.800 -0.018 0.000 1.156 164 F CA 1.878 59.869 58.000 -0.015 0.000 1.168 164 F CB -1.140 37.850 39.000 -0.015 0.000 0.981 164 F HN 0.450 nan 8.300 nan 0.000 0.475 165 E N 0.441 120.556 120.200 -0.142 0.000 2.086 165 E HA -0.296 4.053 4.350 -0.001 0.000 0.200 165 E C 1.998 178.519 176.600 -0.132 0.000 1.012 165 E CA 1.566 57.801 56.400 -0.275 0.000 0.812 165 E CB -0.675 28.921 29.700 -0.175 0.000 0.743 165 E HN 0.273 nan 8.360 nan 0.000 0.453 166 K N 1.172 121.547 120.400 -0.042 0.000 2.588 166 K HA -0.164 4.155 4.320 -0.001 0.000 0.196 166 K C 0.759 177.349 176.600 -0.018 0.000 1.044 166 K CA 1.499 57.774 56.287 -0.021 0.000 0.934 166 K CB -0.023 32.481 32.500 0.005 0.000 0.773 166 K HN 0.169 nan 8.250 nan 0.000 0.489 167 T N -0.369 114.170 114.554 -0.026 0.000 3.125 167 T HA 0.130 4.479 4.350 -0.001 0.000 0.252 167 T C 1.596 176.274 174.700 -0.038 0.000 0.981 167 T CA -0.100 61.999 62.100 -0.001 0.000 1.069 167 T CB -0.007 68.905 68.868 0.073 0.000 1.091 167 T HN 0.005 nan 8.240 nan 0.000 0.460 168 L N 1.500 122.654 121.223 -0.115 0.000 2.095 168 L HA 0.071 4.411 4.340 -0.001 0.000 0.204 168 L C 2.731 179.500 176.870 -0.168 0.000 1.080 168 L CA 1.388 56.136 54.840 -0.153 0.000 0.759 168 L CB -0.990 40.893 42.059 -0.292 0.000 0.914 168 L HN 0.235 nan 8.230 nan 0.000 0.439 169 T N 0.572 115.008 114.554 -0.196 0.000 2.649 169 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 169 T C -0.893 173.737 174.700 -0.117 0.000 1.036 169 T CA 2.003 64.011 62.100 -0.153 0.000 1.157 169 T CB -1.235 67.555 68.868 -0.129 0.000 0.861 169 T HN 0.286 nan 8.240 nan 0.000 0.445 170 P HA 0.266 nan 4.420 nan 0.000 0.253 170 P C 0.710 177.977 177.300 -0.055 0.000 1.260 170 P CA 0.567 63.629 63.100 -0.064 0.000 0.800 170 P CB -0.279 31.397 31.700 -0.040 0.000 1.162 171 I N -1.516 119.012 120.570 -0.070 0.000 3.616 171 I HA 0.038 4.208 4.170 -0.001 0.000 0.296 171 I C 2.420 178.480 176.117 -0.095 0.000 1.226 171 I CA 0.121 61.398 61.300 -0.038 0.000 1.394 171 I CB -0.186 37.804 38.000 -0.016 0.000 1.171 171 I HN -0.249 nan 8.210 nan 0.000 0.442 172 I N 0.801 121.265 120.570 -0.176 0.000 2.179 172 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 172 I C 2.419 178.187 176.117 -0.581 0.000 1.088 172 I CA 1.782 62.885 61.300 -0.329 0.000 1.357 172 I CB -0.737 37.081 38.000 -0.303 0.000 1.051 172 I HN 0.369 nan 8.210 nan 0.000 0.409 173 Q N 0.470 120.061 119.800 -0.350 0.000 2.079 173 Q HA -0.251 4.088 4.340 -0.001 0.000 0.200 173 Q C 2.153 178.027 176.000 -0.210 0.000 0.974 173 Q CA 1.577 57.231 55.803 -0.248 0.000 0.840 173 Q CB -0.034 28.652 28.738 -0.085 0.000 0.898 173 Q HN 0.314 nan 8.270 nan 0.000 0.430 174 E N -0.018 120.091 120.200 -0.152 0.000 2.118 174 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 174 E C 1.593 177.975 176.600 -0.364 0.000 0.992 174 E CA 1.239 57.570 56.400 -0.115 0.000 0.804 174 E CB -0.319 29.399 29.700 0.030 0.000 0.741 174 E HN 0.449 nan 8.360 nan 0.000 0.458 175 Y N -0.066 119.881 120.300 -0.588 0.000 2.224 175 Y HA -0.161 4.389 4.550 -0.001 0.000 0.289 175 Y C 1.393 177.004 175.900 -0.482 0.000 1.146 175 Y CA 1.315 58.892 58.100 -0.872 0.000 1.182 175 Y CB -0.593 37.613 38.460 -0.424 0.000 0.983 175 Y HN 0.029 nan 8.280 nan 0.000 0.524 176 F N 0.775 120.409 119.950 -0.527 0.000 2.529 176 F HA -0.071 4.456 4.527 -0.001 0.000 0.297 176 F C 1.979 177.609 175.800 -0.283 0.000 1.114 176 F CA 1.420 59.173 58.000 -0.412 0.000 1.467 176 F CB -0.532 38.439 39.000 -0.049 0.000 1.096 176 F HN 0.200 nan 8.300 nan 0.000 0.586 177 E N -1.995 118.093 120.200 -0.186 0.000 2.421 177 E HA 0.008 4.357 4.350 -0.001 0.000 0.209 177 E C 2.082 178.648 176.600 -0.058 0.000 0.871 177 E CA 0.194 56.541 56.400 -0.088 0.000 1.064 177 E CB -0.022 29.658 29.700 -0.035 0.000 1.075 177 E HN 0.500 nan 8.360 nan 0.000 0.513 178 H N -2.134 116.957 119.070 0.035 0.000 2.465 178 H HA 0.252 4.807 4.556 -0.001 0.000 0.289 178 H C 1.146 176.522 175.328 0.080 0.000 1.022 178 H CA 0.822 56.905 56.048 0.058 0.000 1.340 178 H CB 0.382 30.190 29.762 0.076 0.000 1.437 178 H HN 0.164 nan 8.280 nan 0.000 0.539 179 G N 1.738 110.636 108.800 0.163 0.000 2.160 179 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 179 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 179 G C -0.539 174.702 174.900 0.569 0.000 1.022 179 G CA 0.386 45.625 45.100 0.231 0.000 0.741 179 G HN 0.614 nan 8.290 nan 0.000 0.508 180 D N 0.173 121.077 120.400 0.839 0.000 2.456 180 D HA 0.471 5.110 4.640 -0.001 0.000 0.219 180 D C 1.541 177.919 176.300 0.130 0.000 1.126 180 D CA 0.370 54.594 54.000 0.373 0.000 0.890 180 D CB 0.676 41.537 40.800 0.102 0.000 1.025 180 D HN 0.015 nan 8.370 nan 0.000 0.511 181 T N 2.907 117.495 114.554 0.057 0.000 2.721 181 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 181 T C 1.554 176.177 174.700 -0.128 0.000 1.038 181 T CA 1.597 63.620 62.100 -0.129 0.000 1.145 181 T CB -0.083 68.776 68.868 -0.013 0.000 0.858 181 T HN 0.496 nan 8.240 nan 0.000 0.459 182 N N 0.060 118.728 118.700 -0.053 0.000 2.025 182 N HA -0.174 4.566 4.740 -0.001 0.000 0.194 182 N C 1.916 177.378 175.510 -0.079 0.000 1.069 182 N CA 1.950 54.967 53.050 -0.056 0.000 0.855 182 N CB -0.377 38.089 38.487 -0.035 0.000 1.054 182 N HN 0.370 nan 8.380 nan 0.000 0.427 183 E N 0.706 120.845 120.200 -0.101 0.000 2.172 183 E HA -0.216 4.134 4.350 -0.001 0.000 0.213 183 E C 1.949 178.498 176.600 -0.086 0.000 1.051 183 E CA 1.856 58.177 56.400 -0.131 0.000 0.860 183 E CB -0.636 28.888 29.700 -0.292 0.000 0.755 183 E HN 0.284 nan 8.360 nan 0.000 0.462 184 V N 0.647 120.518 119.914 -0.071 0.000 2.215 184 V HA -0.383 3.737 4.120 -0.001 0.000 0.249 184 V C 2.406 178.452 176.094 -0.080 0.000 1.054 184 V CA 2.618 64.866 62.300 -0.086 0.000 1.012 184 V CB -1.289 30.393 31.823 -0.236 0.000 0.639 184 V HN 0.585 nan 8.190 nan 0.000 0.448 185 A N -1.110 121.654 122.820 -0.094 0.000 1.997 185 A HA -0.308 4.012 4.320 -0.001 0.000 0.221 185 A C 2.114 179.673 177.584 -0.041 0.000 1.172 185 A CA 2.292 54.291 52.037 -0.063 0.000 0.645 185 A CB -0.553 18.413 19.000 -0.058 0.000 0.813 185 A HN 0.719 nan 8.150 nan 0.000 0.454 186 E N -0.851 119.323 120.200 -0.042 0.000 2.006 186 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 186 E C 2.124 178.709 176.600 -0.024 0.000 0.993 186 E CA 1.471 57.852 56.400 -0.031 0.000 0.808 186 E CB -0.308 29.370 29.700 -0.036 0.000 0.764 186 E HN 0.680 nan 8.360 nan 0.000 0.449 187 M N 0.710 120.295 119.600 -0.025 0.000 2.267 187 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 187 M C 2.260 178.558 176.300 -0.003 0.000 1.063 187 M CA 1.195 56.488 55.300 -0.013 0.000 1.090 187 M CB -0.240 32.354 32.600 -0.011 0.000 1.392 187 M HN 0.107 nan 8.290 nan 0.000 0.422 188 L N -1.081 120.139 121.223 -0.005 0.000 2.093 188 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 188 L C 2.571 179.445 176.870 0.006 0.000 1.085 188 L CA 1.070 55.916 54.840 0.010 0.000 0.755 188 L CB -0.734 41.328 42.059 0.005 0.000 0.904 188 L HN 0.276 nan 8.230 nan 0.000 0.435 189 R N 0.613 121.110 120.500 -0.004 0.000 2.103 189 R HA -0.193 4.147 4.340 -0.001 0.000 0.242 189 R C 1.299 177.596 176.300 -0.005 0.000 1.142 189 R CA 2.051 58.147 56.100 -0.006 0.000 0.960 189 R CB -0.106 30.188 30.300 -0.010 0.000 0.858 189 R HN 0.319 nan 8.270 nan 0.000 0.439 190 D N -0.125 120.272 120.400 -0.004 0.000 2.340 190 D HA -0.002 4.637 4.640 -0.001 0.000 0.220 190 D C 1.220 177.520 176.300 -0.001 0.000 1.039 190 D CA 0.487 54.484 54.000 -0.004 0.000 0.866 190 D CB 0.273 41.070 40.800 -0.005 0.000 0.913 190 D HN 0.332 nan 8.370 nan 0.000 0.523 191 L N -0.116 121.110 121.223 0.004 0.000 2.567 191 L HA 0.110 4.449 4.340 -0.001 0.000 0.225 191 L C 0.215 177.081 176.870 -0.007 0.000 1.119 191 L CA -0.153 54.691 54.840 0.008 0.000 0.871 191 L CB -0.202 41.875 42.059 0.030 0.000 1.036 191 L HN -0.115 nan 8.230 nan 0.000 0.459 192 N N 1.866 120.560 118.700 -0.010 0.000 2.688 192 N HA -0.165 4.574 4.740 -0.001 0.000 0.258 192 N C -0.382 175.105 175.510 -0.037 0.000 1.016 192 N CA 0.687 53.725 53.050 -0.020 0.000 0.747 192 N CB -1.056 37.419 38.487 -0.020 0.000 0.895 192 N HN 0.264 nan 8.380 nan 0.000 0.543 193 L N -0.517 120.681 121.223 -0.043 0.000 2.461 193 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 193 L C 1.925 178.742 176.870 -0.089 0.000 1.197 193 L CA 0.069 54.854 54.840 -0.092 0.000 0.836 193 L CB 0.360 42.361 42.059 -0.097 0.000 1.105 193 L HN 0.224 nan 8.230 nan 0.000 0.477 194 G N 0.590 109.317 108.800 -0.122 0.000 2.928 194 G HA2 0.067 4.027 3.960 -0.001 0.000 0.163 194 G HA3 0.067 4.027 3.960 -0.001 0.000 0.163 194 G C 0.651 175.504 174.900 -0.078 0.000 1.573 194 G CA -0.200 44.847 45.100 -0.088 0.000 1.084 194 G HN 0.773 nan 8.290 nan 0.000 0.569 195 E N -0.186 119.974 120.200 -0.067 0.000 2.171 195 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 195 E C 2.456 179.014 176.600 -0.071 0.000 0.997 195 E CA 1.421 57.791 56.400 -0.051 0.000 0.810 195 E CB -0.230 29.445 29.700 -0.041 0.000 0.738 195 E HN 0.514 nan 8.360 nan 0.000 0.467 196 M N -0.299 119.222 119.600 -0.132 0.000 2.748 196 M HA -0.023 4.457 4.480 -0.001 0.000 0.241 196 M C 1.277 177.457 176.300 -0.200 0.000 1.080 196 M CA 1.082 56.262 55.300 -0.200 0.000 1.068 196 M CB 0.109 32.504 32.600 -0.343 0.000 1.536 196 M HN -0.168 nan 8.290 nan 0.000 0.540 197 K N 1.383 121.720 120.400 -0.105 0.000 2.059 197 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 197 K C 1.962 178.585 176.600 0.038 0.000 1.050 197 K CA 2.176 58.450 56.287 -0.022 0.000 0.927 197 K CB -0.304 32.189 32.500 -0.011 0.000 0.714 197 K HN 0.708 nan 8.250 nan 0.000 0.447 198 S N -0.298 115.418 115.700 0.027 0.000 2.595 198 S HA -0.043 4.427 4.470 -0.001 0.000 0.235 198 S C 1.456 176.096 174.600 0.066 0.000 0.974 198 S CA 0.687 58.914 58.200 0.045 0.000 0.942 198 S CB 0.061 63.287 63.200 0.043 0.000 0.766 198 S HN 0.366 nan 8.310 nan 0.000 0.536 199 G N 0.229 109.108 108.800 0.132 0.000 3.448 199 G HA2 0.397 4.357 3.960 -0.001 0.000 0.261 199 G HA3 0.397 4.357 3.960 -0.001 0.000 0.261 199 G C 0.656 175.716 174.900 0.266 0.000 1.173 199 G CA -0.096 45.151 45.100 0.245 0.000 0.835 199 G HN 0.433 nan 8.290 nan 0.000 0.534 200 V N 0.378 120.383 119.914 0.151 0.000 3.048 200 V HA 0.081 4.200 4.120 -0.001 0.000 0.241 200 V C -0.454 175.614 176.094 -0.043 0.000 1.129 200 V CA 0.609 62.954 62.300 0.076 0.000 1.128 200 V CB 0.731 32.628 31.823 0.123 0.000 0.849 200 V HN 0.109 nan 8.190 nan 0.000 0.475 201 P HA -0.049 nan 4.420 nan 0.000 0.219 201 P C 1.794 178.946 177.300 -0.246 0.000 1.150 201 P CA 1.147 64.151 63.100 -0.160 0.000 0.814 201 P CB 0.008 31.596 31.700 -0.186 0.000 0.787 202 V N -0.206 119.591 119.914 -0.194 0.000 2.237 202 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 202 V C 2.391 178.392 176.094 -0.155 0.000 1.046 202 V CA 1.533 63.720 62.300 -0.188 0.000 1.007 202 V CB -1.574 30.190 31.823 -0.099 0.000 0.638 202 V HN 0.017 nan 8.190 nan 0.000 0.445 203 L N 0.698 121.840 121.223 -0.135 0.000 2.043 203 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 203 L C 2.466 179.264 176.870 -0.120 0.000 1.075 203 L CA 2.418 57.163 54.840 -0.158 0.000 0.752 203 L CB -0.777 41.123 42.059 -0.265 0.000 0.891 203 L HN 0.276 nan 8.230 nan 0.000 0.432 204 A N -1.541 121.210 122.820 -0.115 0.000 1.855 204 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 204 A C 2.249 179.832 177.584 -0.001 0.000 1.191 204 A CA 1.868 53.880 52.037 -0.041 0.000 0.613 204 A CB -1.071 17.906 19.000 -0.038 0.000 0.829 204 A HN 0.266 nan 8.150 nan 0.000 0.442 205 V N 0.873 120.674 119.914 -0.188 0.000 2.343 205 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 205 V C 3.001 179.029 176.094 -0.111 0.000 1.051 205 V CA 2.444 64.542 62.300 -0.336 0.000 1.036 205 V CB -0.766 30.633 31.823 -0.707 0.000 0.654 205 V HN 0.818 nan 8.190 nan 0.000 0.451 206 S N -0.726 114.913 115.700 -0.102 0.000 2.453 206 S HA -0.081 4.388 4.470 -0.001 0.000 0.231 206 S C 1.846 176.441 174.600 -0.009 0.000 1.005 206 S CA 0.907 59.079 58.200 -0.047 0.000 0.949 206 S CB -0.230 62.935 63.200 -0.057 0.000 0.774 206 S HN 0.320 nan 8.310 nan 0.000 0.510 207 L N 2.018 123.252 121.223 0.019 0.000 2.023 207 L HA 0.336 4.676 4.340 -0.001 0.000 0.205 207 L C 3.005 179.907 176.870 0.055 0.000 1.073 207 L CA 1.591 56.470 54.840 0.065 0.000 0.745 207 L CB -1.528 40.620 42.059 0.148 0.000 0.900 207 L HN 0.423 nan 8.230 nan 0.000 0.435 208 A N -1.016 121.863 122.820 0.099 0.000 2.076 208 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 208 A C 2.274 179.812 177.584 -0.077 0.000 1.160 208 A CA 1.186 53.164 52.037 -0.098 0.000 0.653 208 A CB -0.778 18.236 19.000 0.023 0.000 0.801 208 A HN 0.407 nan 8.150 nan 0.000 0.455 209 L N -0.739 120.491 121.223 0.012 0.000 2.265 209 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 209 L C 1.618 178.472 176.870 -0.026 0.000 1.117 209 L CA 1.270 56.123 54.840 0.022 0.000 0.782 209 L CB -0.285 41.805 42.059 0.053 0.000 0.914 209 L HN 0.512 nan 8.230 nan 0.000 0.441 210 E N -0.809 119.359 120.200 -0.053 0.000 2.501 210 E HA 0.145 4.494 4.350 -0.001 0.000 0.200 210 E C 0.869 177.398 176.600 -0.118 0.000 1.016 210 E CA -0.068 56.292 56.400 -0.066 0.000 0.921 210 E CB 0.709 30.378 29.700 -0.051 0.000 1.034 210 E HN 0.384 nan 8.360 nan 0.000 0.468 211 G N 1.185 109.881 108.800 -0.173 0.000 2.782 211 G HA2 0.326 4.285 3.960 -0.001 0.000 0.201 211 G HA3 0.326 4.285 3.960 -0.001 0.000 0.201 211 G C -0.007 174.835 174.900 -0.096 0.000 1.374 211 G CA -0.448 44.499 45.100 -0.254 0.000 1.039 211 G HN -0.096 nan 8.290 nan 0.000 0.576 212 K N -1.243 119.229 120.400 0.120 0.000 2.520 212 K HA 0.574 4.894 4.320 -0.001 0.000 0.256 212 K C 1.606 178.092 176.600 -0.191 0.000 1.033 212 K CA -0.041 56.228 56.287 -0.031 0.000 1.007 212 K CB 0.918 33.389 32.500 -0.048 0.000 1.330 212 K HN 0.316 nan 8.250 nan 0.000 0.507 213 A N 0.598 123.290 122.820 -0.212 0.000 1.877 213 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 213 A C 2.038 179.377 177.584 -0.407 0.000 1.186 213 A CA 2.106 53.973 52.037 -0.282 0.000 0.620 213 A CB -1.106 17.810 19.000 -0.140 0.000 0.822 213 A HN 0.634 nan 8.150 nan 0.000 0.443 214 S N 0.053 115.509 115.700 -0.406 0.000 2.401 214 S HA -0.296 4.173 4.470 -0.001 0.000 0.236 214 S C 1.797 176.028 174.600 -0.616 0.000 1.058 214 S CA 1.793 59.676 58.200 -0.527 0.000 1.151 214 S CB -0.990 61.749 63.200 -0.769 0.000 1.049 214 S HN 0.762 nan 8.310 nan 0.000 0.432 215 H N 0.588 119.353 119.070 -0.509 0.000 2.456 215 H HA 0.073 4.628 4.556 -0.001 0.000 0.296 215 H C 2.455 177.417 175.328 -0.610 0.000 1.079 215 H CA 1.195 56.749 56.048 -0.823 0.000 1.322 215 H CB -0.201 28.720 29.762 -1.402 0.000 1.388 215 H HN 0.310 nan 8.280 nan 0.000 0.538 216 R N 0.617 120.779 120.500 -0.563 0.000 2.062 216 R HA -0.132 4.208 4.340 -0.001 0.000 0.231 216 R C 2.424 178.179 176.300 -0.908 0.000 1.136 216 R CA 1.404 57.011 56.100 -0.821 0.000 0.948 216 R CB 0.108 29.597 30.300 -1.352 0.000 0.845 216 R HN 0.164 nan 8.270 nan 0.000 0.430 217 E N 0.832 120.497 120.200 -0.891 0.000 2.013 217 E HA -0.266 4.084 4.350 -0.001 0.000 0.202 217 E C 1.854 178.461 176.600 0.010 0.000 1.018 217 E CA 2.060 58.266 56.400 -0.324 0.000 0.834 217 E CB -0.396 29.226 29.700 -0.129 0.000 0.770 217 E HN 0.223 nan 8.360 nan 0.000 0.459 218 M N -0.227 119.358 119.600 -0.025 0.000 2.124 218 M HA -0.294 4.185 4.480 -0.001 0.000 0.253 218 M C 2.125 178.652 176.300 0.378 0.000 1.077 218 M CA 2.676 58.059 55.300 0.137 0.000 1.085 218 M CB -0.489 32.120 32.600 0.015 0.000 1.320 218 M HN 0.249 nan 8.290 nan 0.000 0.404 219 T N -0.901 113.897 114.554 0.407 0.000 2.737 219 T HA -0.125 4.225 4.350 -0.001 0.000 0.265 219 T C 1.846 176.834 174.700 0.480 0.000 1.038 219 T CA 1.724 64.134 62.100 0.517 0.000 1.144 219 T CB -0.285 68.904 68.868 0.535 0.000 0.866 219 T HN 0.388 nan 8.240 nan 0.000 0.434 220 S N 0.561 116.612 115.700 0.586 0.000 2.400 220 S HA -0.127 4.343 4.470 -0.001 0.000 0.232 220 S C 2.026 176.853 174.600 0.378 0.000 1.025 220 S CA 1.424 59.999 58.200 0.625 0.000 0.993 220 S CB -0.180 63.447 63.200 0.711 0.000 0.808 220 S HN 0.571 nan 8.310 nan 0.000 0.478 221 K N 0.472 121.065 120.400 0.321 0.000 2.116 221 K HA 0.059 4.379 4.320 -0.001 0.000 0.203 221 K C 2.015 178.733 176.600 0.197 0.000 1.052 221 K CA 0.695 57.123 56.287 0.235 0.000 0.952 221 K CB -0.282 32.350 32.500 0.220 0.000 0.729 221 K HN 0.214 nan 8.250 nan 0.000 0.446 222 L N 1.452 122.814 121.223 0.232 0.000 2.083 222 L HA -0.072 4.268 4.340 -0.001 0.000 0.209 222 L C 1.813 178.732 176.870 0.081 0.000 1.083 222 L CA 1.495 56.392 54.840 0.095 0.000 0.752 222 L CB -0.272 41.830 42.059 0.072 0.000 0.899 222 L HN 0.266 nan 8.230 nan 0.000 0.433 223 L N -1.617 119.695 121.223 0.148 0.000 2.201 223 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 223 L C 2.503 179.445 176.870 0.120 0.000 1.105 223 L CA 1.357 56.274 54.840 0.129 0.000 0.775 223 L CB -0.751 41.422 42.059 0.190 0.000 0.913 223 L HN 0.394 nan 8.230 nan 0.000 0.440 224 S N 0.440 116.218 115.700 0.130 0.000 2.311 224 S HA -0.155 4.315 4.470 -0.001 0.000 0.209 224 S C 1.204 175.845 174.600 0.068 0.000 1.029 224 S CA 1.092 59.352 58.200 0.101 0.000 0.968 224 S CB -0.136 63.127 63.200 0.106 0.000 0.946 224 S HN 0.357 nan 8.310 nan 0.000 0.450 225 D N 0.676 121.112 120.400 0.061 0.000 2.420 225 D HA 0.002 4.641 4.640 -0.001 0.000 0.233 225 D C 0.794 177.100 176.300 0.010 0.000 1.017 225 D CA 0.271 54.292 54.000 0.034 0.000 0.951 225 D CB 0.075 40.894 40.800 0.033 0.000 0.877 225 D HN 0.157 nan 8.370 nan 0.000 0.528 226 L N -0.821 120.412 121.223 0.016 0.000 2.749 226 L HA 0.211 4.551 4.340 -0.001 0.000 0.242 226 L C 0.121 177.001 176.870 0.018 0.000 1.103 226 L CA 0.095 54.936 54.840 0.001 0.000 0.906 226 L CB 0.405 42.457 42.059 -0.012 0.000 1.228 226 L HN 0.056 nan 8.230 nan 0.000 0.517 227 C N 0.681 120.001 119.300 0.034 0.000 2.168 227 C HA 0.614 5.073 4.460 -0.001 0.000 0.333 227 C C 1.446 176.456 174.990 0.034 0.000 1.106 227 C CA 0.439 59.481 59.018 0.040 0.000 1.574 227 C CB -1.412 26.363 27.740 0.059 0.000 2.055 227 C HN 0.818 nan 8.230 nan 0.000 0.473 228 G N 4.233 113.049 108.800 0.026 0.000 2.260 228 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.179 228 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.179 228 G C 0.563 175.471 174.900 0.015 0.000 1.002 228 G CA 0.473 45.586 45.100 0.022 0.000 0.677 228 G HN 0.646 nan 8.290 nan 0.000 0.486 229 T N -0.574 113.987 114.554 0.012 0.000 3.071 229 T HA 0.369 4.718 4.350 -0.001 0.000 0.239 229 T C 1.441 176.143 174.700 0.002 0.000 0.997 229 T CA 1.620 63.723 62.100 0.005 0.000 1.134 229 T CB 0.387 69.254 68.868 -0.001 0.000 0.928 229 T HN 1.220 nan 8.240 nan 0.000 0.453 230 V N -1.035 118.881 119.914 0.004 0.000 3.187 230 V HA 0.647 4.767 4.120 -0.001 0.000 0.402 230 V C -0.605 175.494 176.094 0.009 0.000 1.457 230 V CA -0.809 61.492 62.300 0.003 0.000 1.409 230 V CB -0.150 31.671 31.823 -0.004 0.000 1.218 230 V HN 0.487 nan 8.190 nan 0.000 0.595 231 M N 1.237 120.846 119.600 0.015 0.000 2.346 231 M HA 0.601 5.080 4.480 -0.001 0.000 0.287 231 M C -1.208 175.110 176.300 0.030 0.000 1.100 231 M CA 0.063 55.377 55.300 0.023 0.000 0.950 231 M CB 2.204 34.820 32.600 0.027 0.000 1.815 231 M HN 0.258 nan 8.290 nan 0.000 0.497 232 S N 2.265 117.984 115.700 0.032 0.000 2.564 232 S HA 0.126 4.596 4.470 -0.001 0.000 0.278 232 S C 1.110 175.741 174.600 0.052 0.000 1.333 232 S CA 0.103 58.325 58.200 0.037 0.000 1.048 232 S CB 1.380 64.599 63.200 0.032 0.000 0.900 232 S HN 0.895 nan 8.310 nan 0.000 0.505 233 T N 2.389 116.975 114.554 0.053 0.000 2.731 233 T HA -0.317 4.032 4.350 -0.001 0.000 0.263 233 T C 1.230 175.982 174.700 0.086 0.000 1.033 233 T CA 2.526 64.666 62.100 0.067 0.000 1.160 233 T CB -0.666 68.236 68.868 0.057 0.000 0.849 233 T HN 0.662 nan 8.240 nan 0.000 0.469 234 N N 0.262 119.007 118.700 0.074 0.000 2.336 234 N HA 0.112 4.851 4.740 -0.001 0.000 0.189 234 N C 1.219 176.781 175.510 0.087 0.000 1.113 234 N CA 0.399 53.500 53.050 0.084 0.000 0.858 234 N CB 0.128 38.652 38.487 0.062 0.000 0.970 234 N HN 0.516 nan 8.380 nan 0.000 0.471 235 D N -0.050 120.396 120.400 0.077 0.000 2.077 235 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 235 D C 1.895 178.260 176.300 0.108 0.000 0.983 235 D CA 0.845 54.888 54.000 0.073 0.000 0.841 235 D CB -0.707 40.125 40.800 0.052 0.000 0.992 235 D HN -0.092 nan 8.370 nan 0.000 0.450 236 V N 1.271 121.258 119.914 0.122 0.000 2.428 236 V HA -0.301 3.819 4.120 -0.001 0.000 0.255 236 V C 2.454 178.727 176.094 0.298 0.000 1.080 236 V CA 1.969 64.387 62.300 0.196 0.000 1.083 236 V CB -0.531 31.410 31.823 0.196 0.000 0.665 236 V HN 0.158 nan 8.190 nan 0.000 0.461 237 E N -0.070 120.278 120.200 0.247 0.000 2.038 237 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 237 E C 2.171 179.005 176.600 0.391 0.000 1.000 237 E CA 1.758 58.360 56.400 0.336 0.000 0.803 237 E CB -0.111 29.729 29.700 0.234 0.000 0.750 237 E HN 0.436 nan 8.360 nan 0.000 0.448 238 K N -0.533 120.015 120.400 0.247 0.000 2.044 238 K HA 0.145 4.464 4.320 -0.001 0.000 0.204 238 K C 2.211 178.919 176.600 0.180 0.000 1.045 238 K CA 0.984 57.394 56.287 0.205 0.000 0.951 238 K CB -0.639 31.936 32.500 0.123 0.000 0.738 238 K HN -0.025 nan 8.250 nan 0.000 0.443 239 S N 0.002 115.763 115.700 0.101 0.000 2.434 239 S HA -0.238 4.232 4.470 -0.001 0.000 0.250 239 S C 1.695 176.238 174.600 -0.095 0.000 1.102 239 S CA 1.778 59.962 58.200 -0.027 0.000 1.104 239 S CB -0.439 62.696 63.200 -0.108 0.000 0.957 239 S HN 0.278 nan 8.310 nan 0.000 0.456 240 F N 1.135 121.146 119.950 0.101 0.000 2.293 240 F HA -0.010 4.516 4.527 -0.001 0.000 0.297 240 F C 2.137 178.064 175.800 0.212 0.000 1.089 240 F CA 0.795 58.863 58.000 0.113 0.000 1.377 240 F CB -0.150 38.871 39.000 0.036 0.000 1.051 240 F HN 0.130 nan 8.300 nan 0.000 0.511 241 D N 0.126 120.788 120.400 0.438 0.000 2.178 241 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 241 D C 2.046 178.494 176.300 0.247 0.000 0.980 241 D CA 1.026 55.262 54.000 0.393 0.000 0.842 241 D CB -0.309 40.671 40.800 0.300 0.000 0.948 241 D HN 0.218 nan 8.370 nan 0.000 0.472 242 K N 0.352 120.846 120.400 0.155 0.000 2.116 242 K HA 0.044 4.364 4.320 -0.001 0.000 0.203 242 K C 2.163 178.806 176.600 0.071 0.000 1.052 242 K CA 0.142 56.485 56.287 0.093 0.000 0.952 242 K CB 0.035 32.566 32.500 0.051 0.000 0.729 242 K HN 0.114 nan 8.250 nan 0.000 0.446 243 L N 1.035 122.286 121.223 0.046 0.000 2.131 243 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 243 L C 2.166 179.087 176.870 0.086 0.000 1.092 243 L CA 0.943 55.797 54.840 0.023 0.000 0.759 243 L CB -0.212 41.812 42.059 -0.058 0.000 0.903 243 L HN 0.225 nan 8.230 nan 0.000 0.435 244 L N -1.170 120.134 121.223 0.135 0.000 2.240 244 L HA -0.108 4.232 4.340 -0.001 0.000 0.211 244 L C 2.613 179.561 176.870 0.129 0.000 1.106 244 L CA 0.389 55.302 54.840 0.122 0.000 0.793 244 L CB -0.426 41.690 42.059 0.094 0.000 0.927 244 L HN 0.137 nan 8.230 nan 0.000 0.446 245 K N 0.488 120.970 120.400 0.137 0.000 2.009 245 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 245 K C 1.218 177.863 176.600 0.075 0.000 1.049 245 K CA 1.498 57.849 56.287 0.105 0.000 0.929 245 K CB -0.345 32.209 32.500 0.090 0.000 0.714 245 K HN 0.284 nan 8.250 nan 0.000 0.440 246 D N 0.797 121.234 120.400 0.062 0.000 2.328 246 D HA -0.018 4.621 4.640 -0.001 0.000 0.226 246 D C 1.644 177.971 176.300 0.045 0.000 1.066 246 D CA -0.049 53.977 54.000 0.044 0.000 0.861 246 D CB 0.143 40.960 40.800 0.029 0.000 0.912 246 D HN 0.032 nan 8.370 nan 0.000 0.521 247 L N 1.689 122.946 121.223 0.057 0.000 2.017 247 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 247 L C -0.603 176.296 176.870 0.048 0.000 1.073 247 L CA 1.854 56.728 54.840 0.057 0.000 0.745 247 L CB -1.509 40.590 42.059 0.066 0.000 0.894 247 L HN 0.040 nan 8.230 nan 0.000 0.432 248 P HA -0.199 nan 4.420 nan 0.000 0.218 248 P C 1.170 178.489 177.300 0.032 0.000 1.148 248 P CA 1.400 64.524 63.100 0.039 0.000 0.822 248 P CB 0.138 31.861 31.700 0.039 0.000 0.784 249 E N 0.178 120.396 120.200 0.031 0.000 2.076 249 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 249 E C 2.167 178.780 176.600 0.022 0.000 0.979 249 E CA 0.695 57.110 56.400 0.024 0.000 0.807 249 E CB -1.136 28.578 29.700 0.023 0.000 0.761 249 E HN 0.142 nan 8.360 nan 0.000 0.454 250 L N -0.090 121.148 121.223 0.026 0.000 2.141 250 L HA -0.028 4.312 4.340 -0.001 0.000 0.209 250 L C 2.121 179.007 176.870 0.027 0.000 1.094 250 L CA 0.981 55.836 54.840 0.024 0.000 0.763 250 L CB -0.395 41.683 42.059 0.031 0.000 0.908 250 L HN 0.145 nan 8.230 nan 0.000 0.437 251 A N -0.820 122.019 122.820 0.032 0.000 2.235 251 A HA -0.023 4.297 4.320 -0.001 0.000 0.208 251 A C 1.957 179.555 177.584 0.023 0.000 1.172 251 A CA 0.561 52.617 52.037 0.032 0.000 0.786 251 A CB -0.193 18.829 19.000 0.035 0.000 0.804 251 A HN 0.221 nan 8.150 nan 0.000 0.479 252 L N -0.287 120.948 121.223 0.019 0.000 2.131 252 L HA -0.002 4.337 4.340 -0.001 0.000 0.206 252 L C 1.338 178.214 176.870 0.011 0.000 1.087 252 L CA 1.747 56.595 54.840 0.014 0.000 0.767 252 L CB -0.534 41.533 42.059 0.012 0.000 0.917 252 L HN 0.394 nan 8.230 nan 0.000 0.441 253 D N -2.063 118.343 120.400 0.010 0.000 2.389 253 D HA 0.063 4.702 4.640 -0.001 0.000 0.206 253 D C 0.095 176.398 176.300 0.006 0.000 1.055 253 D CA 0.402 54.405 54.000 0.004 0.000 0.856 253 D CB 0.895 41.694 40.800 -0.001 0.000 0.957 253 D HN 0.194 nan 8.370 nan 0.000 0.509 254 T N 1.724 116.287 114.554 0.015 0.000 2.906 254 T HA 0.230 4.580 4.350 -0.001 0.000 0.302 254 T C -2.057 172.660 174.700 0.027 0.000 1.002 254 T CA -1.306 60.806 62.100 0.019 0.000 0.988 254 T CB 2.912 71.794 68.868 0.025 0.000 0.972 254 T HN -0.269 nan 8.240 nan 0.000 0.447 255 P HA -0.085 nan 4.420 nan 0.000 0.215 255 P C 1.024 178.346 177.300 0.037 0.000 1.153 255 P CA 0.922 64.038 63.100 0.027 0.000 0.853 255 P CB 0.146 31.859 31.700 0.022 0.000 0.788 256 R N -0.803 119.722 120.500 0.042 0.000 2.547 256 R HA 0.459 4.799 4.340 -0.001 0.000 0.258 256 R C 1.471 177.815 176.300 0.073 0.000 1.115 256 R CA 0.258 56.390 56.100 0.054 0.000 1.152 256 R CB -0.642 29.691 30.300 0.054 0.000 1.221 256 R HN 0.006 nan 8.270 nan 0.000 0.539 257 A N 2.463 125.324 122.820 0.069 0.000 1.933 257 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 257 A C -0.560 177.088 177.584 0.106 0.000 1.175 257 A CA 0.686 52.776 52.037 0.089 0.000 0.628 257 A CB -0.766 18.275 19.000 0.069 0.000 0.814 257 A HN 0.269 nan 8.150 nan 0.000 0.444 258 P HA -0.244 nan 4.420 nan 0.000 0.202 258 P C 1.538 178.894 177.300 0.094 0.000 1.149 258 P CA 1.896 65.045 63.100 0.082 0.000 0.931 258 P CB -0.321 31.415 31.700 0.060 0.000 0.762 259 Q N -0.521 119.325 119.800 0.077 0.000 2.156 259 Q HA -0.210 4.130 4.340 -0.001 0.000 0.211 259 Q C 2.086 178.153 176.000 0.111 0.000 0.995 259 Q CA 1.721 57.568 55.803 0.072 0.000 0.877 259 Q CB -1.567 27.204 28.738 0.054 0.000 0.920 259 Q HN 0.202 nan 8.270 nan 0.000 0.416 260 L N 0.247 121.563 121.223 0.156 0.000 1.955 260 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 260 L C 2.510 179.597 176.870 0.362 0.000 1.072 260 L CA 1.282 56.277 54.840 0.258 0.000 0.755 260 L CB -0.772 41.434 42.059 0.245 0.000 0.888 260 L HN 0.184 nan 8.230 nan 0.000 0.432 261 V N 0.544 120.665 119.914 0.345 0.000 2.250 261 V HA -0.363 3.757 4.120 -0.001 0.000 0.253 261 V C 2.613 178.915 176.094 0.347 0.000 1.065 261 V CA 2.300 64.841 62.300 0.403 0.000 1.039 261 V CB -1.343 30.628 31.823 0.247 0.000 0.647 261 V HN 0.683 nan 8.190 nan 0.000 0.446 262 G N -1.300 107.613 108.800 0.187 0.000 2.649 262 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.220 262 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.220 262 G C 1.377 176.296 174.900 0.031 0.000 1.189 262 G CA 1.387 46.538 45.100 0.085 0.000 0.777 262 G HN 0.610 nan 8.290 nan 0.000 0.602 263 Q N -0.668 119.124 119.800 -0.012 0.000 2.234 263 Q HA -0.009 4.331 4.340 -0.001 0.000 0.206 263 Q C 2.292 178.081 176.000 -0.351 0.000 0.980 263 Q CA 0.975 56.608 55.803 -0.284 0.000 0.869 263 Q CB -0.268 28.178 28.738 -0.487 0.000 0.912 263 Q HN 0.617 nan 8.270 nan 0.000 0.436 264 F N 0.265 120.248 119.950 0.054 0.000 2.134 264 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 264 F C 1.940 177.802 175.800 0.102 0.000 1.097 264 F CA 0.854 59.021 58.000 0.278 0.000 1.264 264 F CB 0.083 39.399 39.000 0.527 0.000 1.001 264 F HN 0.030 nan 8.300 nan 0.000 0.479 265 I N -0.548 120.108 120.570 0.143 0.000 2.163 265 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 265 I C 2.682 178.636 176.117 -0.272 0.000 1.081 265 I CA 1.003 62.096 61.300 -0.345 0.000 1.353 265 I CB -0.872 36.918 38.000 -0.349 0.000 1.054 265 I HN 0.080 nan 8.210 nan 0.000 0.407 266 A N 1.189 123.899 122.820 -0.182 0.000 1.881 266 A HA -0.351 3.968 4.320 -0.001 0.000 0.219 266 A C 2.350 179.827 177.584 -0.178 0.000 1.215 266 A CA 2.773 54.701 52.037 -0.182 0.000 0.648 266 A CB -0.770 18.115 19.000 -0.191 0.000 0.832 266 A HN 0.375 nan 8.150 nan 0.000 0.455 267 R N -0.148 120.238 120.500 -0.190 0.000 2.075 267 R HA 0.032 4.371 4.340 -0.001 0.000 0.232 267 R C 2.176 178.448 176.300 -0.047 0.000 1.126 267 R CA 1.897 57.913 56.100 -0.139 0.000 0.963 267 R CB -0.926 29.257 30.300 -0.196 0.000 0.858 267 R HN 0.431 nan 8.270 nan 0.000 0.435 268 A N 0.239 123.042 122.820 -0.028 0.000 1.852 268 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 268 A C 2.325 179.842 177.584 -0.113 0.000 1.215 268 A CA 2.222 54.234 52.037 -0.042 0.000 0.641 268 A CB -1.335 17.483 19.000 -0.303 0.000 0.838 268 A HN 0.190 nan 8.150 nan 0.000 0.450 269 V N -0.113 119.666 119.914 -0.224 0.000 2.311 269 V HA -0.342 3.777 4.120 -0.001 0.000 0.256 269 V C 2.719 178.763 176.094 -0.083 0.000 1.077 269 V CA 2.529 64.732 62.300 -0.161 0.000 1.067 269 V CB -1.441 30.279 31.823 -0.172 0.000 0.659 269 V HN 0.745 nan 8.190 nan 0.000 0.451 270 G N -1.015 107.738 108.800 -0.079 0.000 2.421 270 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 270 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 270 G C 1.142 176.030 174.900 -0.020 0.000 1.171 270 G CA 0.849 45.919 45.100 -0.050 0.000 0.775 270 G HN 0.558 nan 8.290 nan 0.000 0.543 271 D N 1.238 121.639 120.400 0.001 0.000 2.390 271 D HA 0.050 4.690 4.640 -0.001 0.000 0.235 271 D C 1.991 178.303 176.300 0.021 0.000 1.040 271 D CA 0.884 54.899 54.000 0.026 0.000 0.923 271 D CB -0.291 40.546 40.800 0.061 0.000 0.886 271 D HN 0.395 nan 8.370 nan 0.000 0.532 272 G N 1.696 110.497 108.800 0.002 0.000 2.233 272 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.270 272 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.270 272 G C 0.908 175.818 174.900 0.017 0.000 1.011 272 G CA 0.130 45.232 45.100 0.004 0.000 0.762 272 G HN 0.487 nan 8.290 nan 0.000 0.511 273 I N -0.728 119.857 120.570 0.025 0.000 3.564 273 I HA 0.314 4.483 4.170 -0.001 0.000 0.294 273 I C 0.912 177.051 176.117 0.036 0.000 1.289 273 I CA 0.448 61.779 61.300 0.051 0.000 1.325 273 I CB -0.012 38.042 38.000 0.090 0.000 1.039 273 I HN 0.193 nan 8.210 nan 0.000 0.474 274 L N -0.291 120.920 121.223 -0.021 0.000 2.401 274 L HA 0.294 4.633 4.340 -0.001 0.000 0.266 274 L C -0.276 176.578 176.870 -0.027 0.000 0.991 274 L CA -0.650 54.147 54.840 -0.072 0.000 0.818 274 L CB 2.485 44.358 42.059 -0.310 0.000 1.321 274 L HN -0.020 nan 8.230 nan 0.000 0.413 275 C N 2.604 121.936 119.300 0.053 0.000 2.522 275 C HA -0.127 4.333 4.460 -0.001 0.000 0.394 275 C C 1.952 176.990 174.990 0.079 0.000 1.359 275 C CA 0.340 59.423 59.018 0.108 0.000 1.667 275 C CB -0.176 27.707 27.740 0.238 0.000 2.595 275 C HN 0.971 nan 8.230 nan 0.000 0.604 276 N N 1.084 119.824 118.700 0.067 0.000 2.092 276 N HA -0.081 4.659 4.740 -0.001 0.000 0.189 276 N C 1.549 177.095 175.510 0.061 0.000 1.040 276 N CA 2.396 55.472 53.050 0.044 0.000 0.845 276 N CB -0.295 38.210 38.487 0.030 0.000 1.017 276 N HN 0.896 nan 8.380 nan 0.000 0.426 277 T N -1.703 112.895 114.554 0.074 0.000 3.273 277 T HA 0.077 4.427 4.350 -0.001 0.000 0.254 277 T C 1.452 176.221 174.700 0.116 0.000 1.002 277 T CA -0.554 61.590 62.100 0.074 0.000 0.913 277 T CB -0.820 68.074 68.868 0.044 0.000 1.056 277 T HN 0.265 nan 8.240 nan 0.000 0.576 278 Y N 2.290 122.595 120.300 0.009 0.000 1.956 278 Y HA -0.300 4.250 4.550 -0.001 0.000 0.258 278 Y C 1.860 177.798 175.900 0.063 0.000 1.152 278 Y CA 1.906 60.025 58.100 0.032 0.000 1.093 278 Y CB -0.476 37.975 38.460 -0.014 0.000 0.945 278 Y HN 0.236 nan 8.280 nan 0.000 0.488 279 I N 0.441 121.265 120.570 0.423 0.000 2.132 279 I HA -0.516 3.653 4.170 -0.001 0.000 0.238 279 I C 2.158 178.351 176.117 0.126 0.000 1.012 279 I CA 1.939 63.370 61.300 0.219 0.000 1.288 279 I CB -0.802 37.268 38.000 0.117 0.000 0.997 279 I HN 0.401 nan 8.210 nan 0.000 0.402 280 D N 0.955 121.410 120.400 0.091 0.000 2.126 280 D HA -0.142 4.498 4.640 -0.001 0.000 0.190 280 D C 1.634 177.961 176.300 0.046 0.000 1.001 280 D CA 1.922 55.957 54.000 0.058 0.000 0.841 280 D CB -0.379 40.447 40.800 0.042 0.000 0.949 280 D HN 0.399 nan 8.370 nan 0.000 0.446 281 S N -0.714 115.000 115.700 0.022 0.000 3.149 281 S HA 0.136 4.606 4.470 -0.001 0.000 0.228 281 S C 0.335 174.909 174.600 -0.044 0.000 1.393 281 S CA -0.574 57.613 58.200 -0.021 0.000 1.224 281 S CB -0.430 62.745 63.200 -0.041 0.000 1.112 281 S HN 0.283 nan 8.310 nan 0.000 0.502 282 Y N 0.602 120.831 120.300 -0.118 0.000 2.675 282 Y HA 0.382 4.931 4.550 -0.001 0.000 0.248 282 Y C 0.816 176.683 175.900 -0.055 0.000 1.161 282 Y CA -0.605 57.420 58.100 -0.126 0.000 1.203 282 Y CB 0.260 38.634 38.460 -0.142 0.000 1.262 282 Y HN 0.169 nan 8.280 nan 0.000 0.544 288 C N 1.406 120.730 119.300 0.041 0.000 1.548 288 C HA -0.046 4.413 4.460 -0.001 0.000 0.188 288 C C 1.576 176.593 174.990 0.045 0.000 0.397 288 C CA -0.107 58.938 59.018 0.045 0.000 1.860 288 C CB -1.724 26.050 27.740 0.056 0.000 2.836 288 C HN 1.409 nan 8.230 nan 0.000 0.937 289 V N 3.035 122.972 119.914 0.038 0.000 2.515 289 V HA -0.149 3.971 4.120 -0.001 0.000 0.250 289 V C 2.245 178.362 176.094 0.039 0.000 1.058 289 V CA 2.336 64.657 62.300 0.036 0.000 1.064 289 V CB -0.706 31.135 31.823 0.030 0.000 0.675 289 V HN 0.979 nan 8.190 nan 0.000 0.461 290 Q N 1.020 120.846 119.800 0.043 0.000 2.167 290 Q HA -0.044 4.296 4.340 -0.001 0.000 0.202 290 Q C 2.432 178.460 176.000 0.048 0.000 0.970 290 Q CA 1.872 57.702 55.803 0.045 0.000 0.855 290 Q CB -0.324 28.442 28.738 0.047 0.000 0.911 290 Q HN 0.781 nan 8.270 nan 0.000 0.438 291 A N 1.062 123.913 122.820 0.053 0.000 1.903 291 A HA -0.077 4.242 4.320 -0.001 0.000 0.213 291 A C 2.081 179.681 177.584 0.027 0.000 1.185 291 A CA 0.625 52.688 52.037 0.043 0.000 0.628 291 A CB -0.317 18.724 19.000 0.068 0.000 0.830 291 A HN 0.131 nan 8.150 nan 0.000 0.446 292 R N -0.235 120.290 120.500 0.042 0.000 2.082 292 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 292 R C 2.388 178.703 176.300 0.025 0.000 1.136 292 R CA 1.561 57.682 56.100 0.036 0.000 0.935 292 R CB -0.517 29.809 30.300 0.043 0.000 0.842 292 R HN 0.437 nan 8.270 nan 0.000 0.430 293 A N 0.635 123.472 122.820 0.028 0.000 1.944 293 A HA -0.312 4.007 4.320 -0.001 0.000 0.222 293 A C 2.281 179.880 177.584 0.024 0.000 1.237 293 A CA 2.494 54.547 52.037 0.026 0.000 0.668 293 A CB -1.007 18.012 19.000 0.031 0.000 0.830 293 A HN 0.599 nan 8.150 nan 0.000 0.471 294 A N -1.583 121.253 122.820 0.027 0.000 2.123 294 A HA 0.321 4.640 4.320 -0.001 0.000 0.214 294 A C 2.060 179.650 177.584 0.010 0.000 1.152 294 A CA 1.036 53.093 52.037 0.032 0.000 0.728 294 A CB -0.297 18.734 19.000 0.051 0.000 0.814 294 A HN 0.480 nan 8.150 nan 0.000 0.464 295 L N -0.826 120.393 121.223 -0.006 0.000 2.202 295 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 295 L C 1.664 178.530 176.870 -0.007 0.000 1.083 295 L CA 0.765 55.594 54.840 -0.020 0.000 0.790 295 L CB -0.475 41.567 42.059 -0.029 0.000 0.942 295 L HN 0.237 nan 8.230 nan 0.000 0.452 296 D N 0.363 120.764 120.400 0.002 0.000 2.149 296 D HA -0.209 4.431 4.640 -0.001 0.000 0.198 296 D C 1.949 178.244 176.300 -0.008 0.000 0.990 296 D CA 1.092 55.093 54.000 0.001 0.000 0.839 296 D CB -0.012 40.792 40.800 0.007 0.000 0.948 296 D HN 0.034 nan 8.370 nan 0.000 0.460 297 K N 1.303 121.699 120.400 -0.007 0.000 1.978 297 K HA -0.087 4.232 4.320 -0.001 0.000 0.214 297 K C 1.969 178.546 176.600 -0.038 0.000 1.049 297 K CA 1.799 58.075 56.287 -0.018 0.000 0.939 297 K CB -0.867 31.628 32.500 -0.007 0.000 0.721 297 K HN 0.011 nan 8.250 nan 0.000 0.441 298 A N -0.120 122.674 122.820 -0.043 0.000 1.927 298 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 298 A C 2.358 179.906 177.584 -0.061 0.000 1.185 298 A CA 2.695 54.690 52.037 -0.070 0.000 0.639 298 A CB -1.433 17.517 19.000 -0.084 0.000 0.820 298 A HN 0.524 nan 8.150 nan 0.000 0.451 299 T N -0.448 114.084 114.554 -0.037 0.000 2.580 299 T HA -0.166 4.184 4.350 -0.001 0.000 0.265 299 T C 1.898 176.580 174.700 -0.031 0.000 1.063 299 T CA 1.942 64.026 62.100 -0.026 0.000 1.170 299 T CB -0.614 68.247 68.868 -0.010 0.000 0.863 299 T HN 0.167 nan 8.240 nan 0.000 0.418 300 V N 1.731 121.628 119.914 -0.029 0.000 2.324 300 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 300 V C 2.575 178.643 176.094 -0.044 0.000 1.060 300 V CA 1.556 63.838 62.300 -0.031 0.000 1.042 300 V CB -0.734 31.073 31.823 -0.026 0.000 0.650 300 V HN 0.446 nan 8.190 nan 0.000 0.450 301 L N -1.008 120.179 121.223 -0.060 0.000 2.013 301 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 301 L C 2.413 179.238 176.870 -0.075 0.000 1.073 301 L CA 1.948 56.740 54.840 -0.081 0.000 0.753 301 L CB -0.514 41.475 42.059 -0.117 0.000 0.890 301 L HN 0.347 nan 8.230 nan 0.000 0.432 302 L N -0.500 120.682 121.223 -0.069 0.000 2.044 302 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 302 L C 2.600 179.443 176.870 -0.045 0.000 1.075 302 L CA 1.399 56.202 54.840 -0.061 0.000 0.747 302 L CB -0.597 41.428 42.059 -0.057 0.000 0.903 302 L HN 0.316 nan 8.230 nan 0.000 0.435 303 S N -0.705 114.973 115.700 -0.036 0.000 2.626 303 S HA -0.097 4.372 4.470 -0.001 0.000 0.245 303 S C 0.502 175.085 174.600 -0.028 0.000 0.973 303 S CA 0.337 58.521 58.200 -0.027 0.000 0.959 303 S CB -0.440 62.748 63.200 -0.021 0.000 0.762 303 S HN 0.379 nan 8.310 nan 0.000 0.539 315 W N 2.679 123.918 121.300 -0.101 0.000 2.314 315 W HA 0.520 5.179 4.660 -0.001 0.000 0.339 315 W C 1.079 177.563 176.519 -0.058 0.000 1.293 315 W CA 0.697 57.987 57.345 -0.093 0.000 1.288 315 W CB -0.501 28.880 29.460 -0.132 0.000 1.186 315 W HN 0.332 nan 8.180 nan 0.000 0.566 316 G N 1.430 110.331 108.800 0.169 0.000 2.616 316 G HA2 0.585 4.544 3.960 -0.001 0.000 0.268 316 G HA3 0.585 4.544 3.960 -0.001 0.000 0.268 316 G C -0.498 174.469 174.900 0.112 0.000 1.213 316 G CA -0.096 45.068 45.100 0.107 0.000 0.926 316 G HN 0.973 nan 8.290 nan 0.000 0.523 317 S N -2.592 113.159 115.700 0.084 0.000 2.643 317 S HA 0.702 5.171 4.470 -0.001 0.000 0.266 317 S C 0.048 174.653 174.600 0.008 0.000 1.130 317 S CA 0.222 58.443 58.200 0.035 0.000 0.817 317 S CB 1.358 64.563 63.200 0.007 0.000 1.107 317 S HN 1.895 nan 8.310 nan 0.000 0.471 318 G N -0.873 107.884 108.800 -0.072 0.000 3.812 318 G HA2 0.595 4.554 3.960 -0.001 0.000 0.149 318 G HA3 0.595 4.554 3.960 -0.001 0.000 0.149 318 G C 0.893 175.718 174.900 -0.124 0.000 1.225 318 G CA 0.758 45.803 45.100 -0.091 0.000 0.812 318 G HN 2.328 nan 8.290 nan 0.000 0.753 319 G N -0.834 107.886 108.800 -0.133 0.000 2.721 319 G HA2 0.445 4.405 3.960 -0.001 0.000 0.686 319 G HA3 0.445 4.405 3.960 -0.001 0.000 0.686 319 G C 1.193 176.015 174.900 -0.131 0.000 1.236 319 G CA 0.744 45.777 45.100 -0.111 0.000 0.786 319 G HN 2.190 nan 8.290 nan 0.000 0.616 320 G N 0.736 109.468 108.800 -0.113 0.000 5.259 320 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.288 320 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.288 320 G C 1.225 176.064 174.900 -0.102 0.000 1.534 320 G CA 1.197 46.239 45.100 -0.097 0.000 1.031 320 G HN 2.364 nan 8.290 nan 0.000 0.724 321 Q N 2.380 122.118 119.800 -0.104 0.000 2.222 321 Q HA 0.389 4.729 4.340 -0.001 0.000 0.206 321 Q C 0.849 176.789 176.000 -0.099 0.000 0.877 321 Q CA 0.303 56.057 55.803 -0.082 0.000 0.958 321 Q CB -0.199 28.508 28.738 -0.051 0.000 1.075 321 Q HN 0.659 nan 8.270 nan 0.000 0.483 322 Q N 1.696 121.408 119.800 -0.147 0.000 2.535 322 Q HA 0.331 4.670 4.340 -0.001 0.000 0.228 322 Q C -2.018 173.890 176.000 -0.153 0.000 1.062 322 Q CA -1.294 54.389 55.803 -0.200 0.000 0.967 322 Q CB -0.065 28.485 28.738 -0.313 0.000 1.273 322 Q HN 0.213 nan 8.270 nan 0.000 0.554 323 P HA 0.101 nan 4.420 nan 0.000 0.284 323 P C 0.608 177.881 177.300 -0.045 0.000 1.253 323 P CA -0.259 62.815 63.100 -0.045 0.000 0.800 323 P CB 0.821 32.537 31.700 0.027 0.000 0.961 324 V N 3.030 122.898 119.914 -0.077 0.000 2.255 324 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 324 V C 1.627 177.695 176.094 -0.043 0.000 1.051 324 V CA 2.704 64.913 62.300 -0.152 0.000 1.018 324 V CB -1.355 30.396 31.823 -0.120 0.000 0.641 324 V HN 0.693 nan 8.190 nan 0.000 0.445 325 N N -0.948 117.774 118.700 0.036 0.000 2.521 325 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 325 N C 1.684 177.252 175.510 0.097 0.000 1.146 325 N CA 0.698 53.795 53.050 0.079 0.000 0.893 325 N CB -0.351 38.175 38.487 0.065 0.000 0.975 325 N HN 0.618 nan 8.380 nan 0.000 0.451 326 H N 1.294 120.360 119.070 -0.007 0.000 2.333 326 H HA 0.069 4.624 4.556 -0.001 0.000 0.302 326 H C 1.580 176.915 175.328 0.011 0.000 1.075 326 H CA 0.982 57.030 56.048 0.000 0.000 1.348 326 H CB -0.218 29.538 29.762 -0.010 0.000 1.393 326 H HN 0.160 nan 8.280 nan 0.000 0.509 327 L N 0.655 122.080 121.223 0.336 0.000 2.079 327 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 327 L C 2.993 180.009 176.870 0.242 0.000 1.081 327 L CA 1.163 56.149 54.840 0.244 0.000 0.752 327 L CB -0.790 41.261 42.059 -0.014 0.000 0.896 327 L HN 0.144 nan 8.230 nan 0.000 0.433 328 V N -0.766 119.276 119.914 0.213 0.000 2.358 328 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 328 V C 2.503 178.655 176.094 0.098 0.000 1.047 328 V CA 1.810 64.231 62.300 0.201 0.000 1.035 328 V CB -0.909 31.026 31.823 0.187 0.000 0.658 328 V HN 0.504 nan 8.190 nan 0.000 0.452 329 K N 0.128 120.548 120.400 0.033 0.000 2.074 329 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 329 K C 2.172 178.760 176.600 -0.019 0.000 1.048 329 K CA 1.945 58.208 56.287 -0.041 0.000 0.926 329 K CB -0.114 32.288 32.500 -0.163 0.000 0.713 329 K HN 0.442 nan 8.250 nan 0.000 0.444 330 E N 0.911 121.122 120.200 0.018 0.000 2.028 330 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 330 E C 2.190 178.826 176.600 0.059 0.000 0.988 330 E CA 1.094 57.526 56.400 0.054 0.000 0.799 330 E CB -0.332 29.448 29.700 0.134 0.000 0.755 330 E HN 0.423 nan 8.360 nan 0.000 0.447 331 I N 1.486 122.107 120.570 0.086 0.000 2.194 331 I HA -0.311 3.859 4.170 -0.001 0.000 0.246 331 I C 2.298 178.429 176.117 0.023 0.000 1.093 331 I CA 1.488 62.823 61.300 0.059 0.000 1.355 331 I CB -0.318 37.729 38.000 0.078 0.000 1.046 331 I HN 0.066 nan 8.210 nan 0.000 0.413 332 D N 0.963 121.376 120.400 0.022 0.000 2.106 332 D HA -0.225 4.414 4.640 -0.001 0.000 0.191 332 D C 2.306 178.608 176.300 0.004 0.000 0.997 332 D CA 1.832 55.833 54.000 0.001 0.000 0.834 332 D CB -0.032 40.767 40.800 -0.003 0.000 0.956 332 D HN 0.199 nan 8.370 nan 0.000 0.448 333 M N -0.393 119.212 119.600 0.008 0.000 2.200 333 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 333 M C 2.399 178.716 176.300 0.029 0.000 1.066 333 M CA 0.451 55.758 55.300 0.012 0.000 1.127 333 M CB -0.297 32.307 32.600 0.006 0.000 1.379 333 M HN 0.154 nan 8.290 nan 0.000 0.420 334 L N 0.997 122.238 121.223 0.031 0.000 1.987 334 L HA -0.330 4.009 4.340 -0.001 0.000 0.230 334 L C 2.403 179.308 176.870 0.060 0.000 1.089 334 L CA 1.872 56.733 54.840 0.036 0.000 0.802 334 L CB -0.459 41.609 42.059 0.015 0.000 0.905 334 L HN 0.283 nan 8.230 nan 0.000 0.441 335 L N -0.921 120.326 121.223 0.039 0.000 1.955 335 L HA -0.307 4.032 4.340 -0.001 0.000 0.213 335 L C 2.639 179.568 176.870 0.098 0.000 1.072 335 L CA 1.704 56.587 54.840 0.072 0.000 0.755 335 L CB -0.628 41.439 42.059 0.013 0.000 0.888 335 L HN 0.210 nan 8.230 nan 0.000 0.432 336 K N 0.156 120.582 120.400 0.042 0.000 2.032 336 K HA -0.286 4.033 4.320 -0.001 0.000 0.218 336 K C 2.041 178.661 176.600 0.033 0.000 1.054 336 K CA 2.055 58.357 56.287 0.024 0.000 0.941 336 K CB -0.326 32.176 32.500 0.005 0.000 0.720 336 K HN 0.287 nan 8.250 nan 0.000 0.449 337 E N -0.812 119.416 120.200 0.046 0.000 2.058 337 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 337 E C 2.010 178.651 176.600 0.068 0.000 0.997 337 E CA 1.386 57.813 56.400 0.045 0.000 0.801 337 E CB -0.257 29.473 29.700 0.049 0.000 0.746 337 E HN 0.389 nan 8.360 nan 0.000 0.450 338 Y N 1.362 121.657 120.300 -0.009 0.000 2.069 338 Y HA -0.265 4.285 4.550 -0.000 0.000 0.278 338 Y C 2.002 177.900 175.900 -0.004 0.000 1.175 338 Y CA 1.972 60.070 58.100 -0.004 0.000 1.134 338 Y CB -0.642 37.816 38.460 -0.004 0.000 0.965 338 Y HN 0.057 nan 8.280 nan 0.000 0.498 339 L N -0.446 120.682 121.223 -0.157 0.000 2.263 339 L HA -0.259 4.081 4.340 -0.001 0.000 0.216 339 L C 2.042 178.793 176.870 -0.199 0.000 1.111 339 L CA 1.286 55.983 54.840 -0.239 0.000 0.773 339 L CB -0.422 41.593 42.059 -0.074 0.000 0.906 339 L HN 0.347 nan 8.230 nan 0.000 0.439 340 L N -2.265 118.877 121.223 -0.136 0.000 2.425 340 L HA 0.030 4.370 4.340 -0.001 0.000 0.215 340 L C 2.583 179.390 176.870 -0.104 0.000 1.065 340 L CA 0.667 55.447 54.840 -0.101 0.000 0.842 340 L CB -0.220 41.806 42.059 -0.055 0.000 1.033 340 L HN 0.189 nan 8.230 nan 0.000 0.474 341 S N 0.065 115.704 115.700 -0.101 0.000 2.406 341 S HA -0.001 4.469 4.470 -0.001 0.000 0.228 341 S C 1.747 176.282 174.600 -0.108 0.000 1.020 341 S CA 0.587 58.748 58.200 -0.065 0.000 0.965 341 S CB -0.569 62.632 63.200 0.003 0.000 0.798 341 S HN 0.443 nan 8.310 nan 0.000 0.488 342 G N 1.679 110.316 108.800 -0.272 0.000 2.283 342 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.280 342 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.280 342 G C -0.339 174.534 174.900 -0.045 0.000 1.029 342 G CA 0.467 45.370 45.100 -0.329 0.000 0.840 342 G HN 0.705 nan 8.290 nan 0.000 0.505 343 D N -0.221 120.250 120.400 0.119 0.000 2.441 343 D HA 0.440 5.079 4.640 -0.001 0.000 0.231 343 D C 1.687 178.199 176.300 0.353 0.000 1.073 343 D CA -0.866 53.263 54.000 0.215 0.000 0.850 343 D CB 0.271 41.141 40.800 0.118 0.000 1.062 343 D HN 0.149 nan 8.370 nan 0.000 0.524 344 I N 1.547 122.289 120.570 0.287 0.000 2.286 344 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 344 I C 1.973 178.108 176.117 0.031 0.000 1.104 344 I CA 0.436 61.800 61.300 0.106 0.000 1.397 344 I CB -0.278 37.770 38.000 0.081 0.000 1.072 344 I HN 0.258 nan 8.210 nan 0.000 0.417 345 S N 0.679 116.417 115.700 0.063 0.000 2.368 345 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 345 S C 1.847 176.491 174.600 0.074 0.000 1.030 345 S CA 1.353 59.587 58.200 0.057 0.000 0.999 345 S CB -0.349 62.890 63.200 0.065 0.000 0.844 345 S HN 0.365 nan 8.310 nan 0.000 0.459 346 E N 2.281 122.527 120.200 0.077 0.000 2.065 346 E HA -0.181 4.168 4.350 -0.001 0.000 0.201 346 E C 2.097 178.739 176.600 0.070 0.000 1.016 346 E CA 1.698 58.140 56.400 0.069 0.000 0.818 346 E CB -0.850 28.894 29.700 0.074 0.000 0.749 346 E HN 0.410 nan 8.360 nan 0.000 0.453 347 A N 0.723 123.569 122.820 0.043 0.000 1.859 347 A HA -0.328 3.991 4.320 -0.001 0.000 0.217 347 A C 2.282 179.847 177.584 -0.032 0.000 1.198 347 A CA 2.335 54.352 52.037 -0.033 0.000 0.629 347 A CB -1.075 17.790 19.000 -0.225 0.000 0.830 347 A HN 0.504 nan 8.150 nan 0.000 0.446 348 E N -1.352 118.823 120.200 -0.042 0.000 2.065 348 E HA -0.326 4.023 4.350 -0.001 0.000 0.201 348 E C 2.001 178.603 176.600 0.003 0.000 1.016 348 E CA 1.541 57.915 56.400 -0.044 0.000 0.818 348 E CB -0.339 29.343 29.700 -0.030 0.000 0.749 348 E HN 0.715 nan 8.360 nan 0.000 0.453 349 H N -0.480 118.571 119.070 -0.031 0.000 2.541 349 H HA -0.094 4.462 4.556 -0.001 0.000 0.289 349 H C 1.593 176.916 175.328 -0.009 0.000 1.054 349 H CA 1.417 57.456 56.048 -0.015 0.000 1.250 349 H CB -0.073 29.687 29.762 -0.003 0.000 1.369 349 H HN 0.337 nan 8.280 nan 0.000 0.578 350 C N -1.071 118.314 119.300 0.142 0.000 2.535 350 C HA 0.062 4.521 4.460 -0.001 0.000 0.310 350 C C 2.766 177.785 174.990 0.047 0.000 1.344 350 C CA -0.131 58.950 59.018 0.105 0.000 1.831 350 C CB -0.823 26.959 27.740 0.070 0.000 2.284 350 C HN 0.406 nan 8.230 nan 0.000 0.523 351 L N 1.679 122.895 121.223 -0.012 0.000 2.012 351 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 351 L C 2.440 179.293 176.870 -0.028 0.000 1.073 351 L CA 1.980 56.775 54.840 -0.075 0.000 0.748 351 L CB -0.604 41.325 42.059 -0.217 0.000 0.891 351 L HN 0.130 nan 8.230 nan 0.000 0.431 352 K N -0.267 120.109 120.400 -0.040 0.000 2.097 352 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 352 K C 2.108 178.696 176.600 -0.020 0.000 1.050 352 K CA 1.484 57.748 56.287 -0.039 0.000 0.938 352 K CB -0.027 32.397 32.500 -0.126 0.000 0.718 352 K HN 0.509 nan 8.250 nan 0.000 0.442 353 E N 0.422 120.623 120.200 0.002 0.000 2.274 353 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 353 E C 1.916 178.534 176.600 0.030 0.000 0.996 353 E CA 0.216 56.631 56.400 0.025 0.000 0.840 353 E CB 0.111 29.874 29.700 0.104 0.000 0.772 353 E HN 0.204 nan 8.360 nan 0.000 0.491 354 L N 0.297 121.553 121.223 0.055 0.000 2.201 354 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 354 L C 0.619 177.508 176.870 0.032 0.000 1.105 354 L CA 0.964 55.839 54.840 0.058 0.000 0.775 354 L CB -0.167 41.955 42.059 0.106 0.000 0.913 354 L HN 0.130 nan 8.230 nan 0.000 0.440 355 E N -1.043 119.185 120.200 0.046 0.000 3.057 355 E HA -0.147 4.202 4.350 -0.001 0.000 0.296 355 E C -0.503 176.108 176.600 0.018 0.000 0.943 355 E CA 0.350 56.755 56.400 0.009 0.000 0.965 355 E CB -1.666 28.004 29.700 -0.051 0.000 1.485 355 E HN 0.361 nan 8.360 nan 0.000 0.417 356 V N -2.573 117.389 119.914 0.081 0.000 2.320 356 V HA 0.246 4.366 4.120 -0.001 0.000 0.257 356 V C -1.965 174.113 176.094 -0.026 0.000 0.996 356 V CA -1.250 61.094 62.300 0.074 0.000 0.928 356 V CB 0.617 32.516 31.823 0.128 0.000 1.169 356 V HN -0.073 nan 8.190 nan 0.000 0.475 357 P HA 0.023 nan 4.420 nan 0.000 0.236 357 P C 0.960 177.824 177.300 -0.727 0.000 1.177 357 P CA 1.001 63.621 63.100 -0.801 0.000 0.773 357 P CB 0.126 31.556 31.700 -0.449 0.000 0.878 358 H N -2.660 116.299 119.070 -0.186 0.000 2.539 358 H HA 0.205 4.761 4.556 -0.001 0.000 0.269 358 H C 0.555 176.010 175.328 0.211 0.000 0.980 358 H CA 0.243 56.282 56.048 -0.014 0.000 1.152 358 H CB 0.048 29.824 29.762 0.023 0.000 1.407 358 H HN 0.120 nan 8.280 nan 0.000 0.564 359 F N 0.187 120.208 119.950 0.118 0.000 2.653 359 F HA 0.134 4.660 4.527 -0.001 0.000 0.304 359 F C 1.581 177.451 175.800 0.117 0.000 1.092 359 F CA -0.052 58.043 58.000 0.157 0.000 1.279 359 F CB -0.084 38.962 39.000 0.076 0.000 1.044 359 F HN 0.149 nan 8.300 nan 0.000 0.564 360 H N -1.663 117.460 119.070 0.087 0.000 2.521 360 H HA -0.141 4.415 4.556 -0.001 0.000 0.286 360 H C 1.823 177.105 175.328 -0.076 0.000 1.034 360 H CA 1.114 57.149 56.048 -0.022 0.000 1.278 360 H CB -0.079 29.706 29.762 0.039 0.000 1.386 360 H HN 0.583 nan 8.280 nan 0.000 0.567 361 H N -0.221 118.839 119.070 -0.016 0.000 2.387 361 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 361 H C 2.116 177.369 175.328 -0.125 0.000 1.099 361 H CA 1.166 57.183 56.048 -0.051 0.000 1.315 361 H CB -0.008 29.717 29.762 -0.062 0.000 1.380 361 H HN 0.207 nan 8.280 nan 0.000 0.513 362 E N 1.520 121.159 120.200 -0.935 0.000 2.048 362 E HA -0.192 4.157 4.350 -0.001 0.000 0.202 362 E C 2.299 178.754 176.600 -0.241 0.000 1.021 362 E CA 1.354 57.344 56.400 -0.684 0.000 0.825 362 E CB -0.538 28.398 29.700 -1.274 0.000 0.756 362 E HN 0.465 nan 8.360 nan 0.000 0.454 363 L N 0.283 121.386 121.223 -0.200 0.000 2.043 363 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 363 L C 2.316 179.142 176.870 -0.073 0.000 1.075 363 L CA 1.792 56.569 54.840 -0.106 0.000 0.752 363 L CB -1.039 40.951 42.059 -0.115 0.000 0.891 363 L HN 0.203 nan 8.230 nan 0.000 0.432 364 V N -0.594 119.304 119.914 -0.026 0.000 2.427 364 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 364 V C 2.311 178.391 176.094 -0.023 0.000 1.051 364 V CA 1.768 64.075 62.300 0.011 0.000 1.048 364 V CB -0.685 31.196 31.823 0.097 0.000 0.666 364 V HN 0.608 nan 8.190 nan 0.000 0.456 365 Y N 1.343 121.564 120.300 -0.131 0.000 2.130 365 Y HA -0.165 4.385 4.550 -0.001 0.000 0.287 365 Y C 2.524 178.343 175.900 -0.135 0.000 1.124 365 Y CA 1.830 59.847 58.100 -0.138 0.000 1.118 365 Y CB -0.567 37.821 38.460 -0.120 0.000 0.994 365 Y HN 0.314 nan 8.280 nan 0.000 0.497 366 E N 0.497 120.492 120.200 -0.342 0.000 2.108 366 E HA -0.345 4.005 4.350 -0.001 0.000 0.203 366 E C 2.330 178.751 176.600 -0.299 0.000 1.022 366 E CA 1.573 57.751 56.400 -0.372 0.000 0.823 366 E CB -0.566 29.033 29.700 -0.169 0.000 0.744 366 E HN 0.602 nan 8.360 nan 0.000 0.456 367 A N 1.524 124.221 122.820 -0.206 0.000 1.902 367 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 367 A C 2.208 179.634 177.584 -0.264 0.000 1.181 367 A CA 1.175 53.106 52.037 -0.175 0.000 0.623 367 A CB -0.467 18.468 19.000 -0.107 0.000 0.818 367 A HN 0.129 nan 8.150 nan 0.000 0.443 368 I N 0.219 120.605 120.570 -0.307 0.000 2.208 368 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 368 I C 2.512 178.396 176.117 -0.388 0.000 1.097 368 I CA 1.345 62.396 61.300 -0.414 0.000 1.363 368 I CB -1.439 36.352 38.000 -0.349 0.000 1.051 368 I HN 0.165 nan 8.210 nan 0.000 0.413 369 V N 1.256 120.943 119.914 -0.378 0.000 2.231 369 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 369 V C 2.714 178.657 176.094 -0.252 0.000 1.054 369 V CA 2.013 64.113 62.300 -0.334 0.000 1.015 369 V CB -0.797 30.762 31.823 -0.440 0.000 0.638 369 V HN 0.340 nan 8.190 nan 0.000 0.444 370 M N -0.174 119.287 119.600 -0.232 0.000 2.103 370 M HA -0.224 4.255 4.480 -0.001 0.000 0.255 370 M C 2.243 178.441 176.300 -0.170 0.000 1.074 370 M CA 1.945 57.146 55.300 -0.165 0.000 1.090 370 M CB -1.049 31.475 32.600 -0.127 0.000 1.325 370 M HN 0.315 nan 8.290 nan 0.000 0.403 371 V N 0.611 120.365 119.914 -0.266 0.000 2.343 371 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 371 V C 2.507 178.490 176.094 -0.185 0.000 1.051 371 V CA 1.373 63.500 62.300 -0.288 0.000 1.036 371 V CB -0.633 30.784 31.823 -0.678 0.000 0.654 371 V HN 0.463 nan 8.190 nan 0.000 0.451 372 L N -0.240 120.857 121.223 -0.211 0.000 2.083 372 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 372 L C 2.500 179.324 176.870 -0.076 0.000 1.083 372 L CA 1.882 56.645 54.840 -0.128 0.000 0.752 372 L CB -0.626 41.343 42.059 -0.150 0.000 0.899 372 L HN 0.475 nan 8.230 nan 0.000 0.433 373 E N -1.119 119.026 120.200 -0.092 0.000 2.371 373 E HA -0.043 4.307 4.350 -0.001 0.000 0.194 373 E C 1.083 177.660 176.600 -0.038 0.000 1.012 373 E CA -0.116 56.248 56.400 -0.061 0.000 0.860 373 E CB 0.372 30.027 29.700 -0.075 0.000 0.811 373 E HN 0.195 nan 8.360 nan 0.000 0.502 374 S N 0.251 115.929 115.700 -0.037 0.000 2.634 374 S HA 0.147 4.617 4.470 -0.001 0.000 0.261 374 S C 0.022 174.619 174.600 -0.006 0.000 1.271 374 S CA -0.326 57.862 58.200 -0.021 0.000 0.985 374 S CB 0.844 64.035 63.200 -0.015 0.000 0.968 374 S HN 0.025 nan 8.310 nan 0.000 0.568 375 T N 0.898 115.448 114.554 -0.007 0.000 2.893 375 T HA 0.742 5.092 4.350 -0.001 0.000 0.291 375 T C 0.225 174.919 174.700 -0.010 0.000 1.028 375 T CA -0.049 62.045 62.100 -0.011 0.000 0.995 375 T CB 0.893 69.751 68.868 -0.017 0.000 1.051 375 T HN 1.398 nan 8.240 nan 0.000 0.470 376 G N 1.424 110.213 108.800 -0.018 0.000 2.860 376 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.553 376 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.553 376 G C 0.250 175.148 174.900 -0.004 0.000 1.439 376 G CA -0.364 44.724 45.100 -0.020 0.000 0.879 376 G HN 0.660 nan 8.290 nan 0.000 0.545 377 E N -0.035 120.159 120.200 -0.011 0.000 2.442 377 E HA -0.002 4.348 4.350 -0.001 0.000 0.195 377 E C 2.720 179.360 176.600 0.067 0.000 1.030 377 E CA 1.106 57.504 56.400 -0.003 0.000 0.869 377 E CB -0.078 29.594 29.700 -0.046 0.000 0.857 377 E HN 0.507 nan 8.360 nan 0.000 0.505 378 S N 1.663 117.392 115.700 0.049 0.000 2.343 378 S HA -0.164 4.306 4.470 -0.001 0.000 0.219 378 S C 2.259 176.910 174.600 0.085 0.000 1.033 378 S CA 1.062 59.294 58.200 0.053 0.000 1.014 378 S CB -0.510 62.696 63.200 0.009 0.000 0.915 378 S HN 0.346 nan 8.310 nan 0.000 0.435 379 A N 2.214 125.074 122.820 0.066 0.000 1.883 379 A HA -0.250 4.069 4.320 -0.001 0.000 0.222 379 A C 1.882 179.539 177.584 0.122 0.000 1.339 379 A CA 2.267 54.340 52.037 0.060 0.000 0.692 379 A CB -1.500 17.517 19.000 0.027 0.000 0.845 379 A HN 0.428 nan 8.150 nan 0.000 0.467 380 F N 0.527 120.482 119.950 0.009 0.000 2.027 380 F HA -0.260 4.266 4.527 -0.001 0.000 0.297 380 F C 2.378 178.292 175.800 0.189 0.000 1.129 380 F CA 2.700 60.753 58.000 0.087 0.000 1.195 380 F CB -0.411 38.657 39.000 0.114 0.000 0.960 380 F HN 0.297 nan 8.300 nan 0.000 0.485 381 K N -0.164 120.529 120.400 0.488 0.000 1.977 381 K HA -0.311 4.009 4.320 -0.001 0.000 0.218 381 K C 2.323 179.072 176.600 0.249 0.000 1.051 381 K CA 2.316 58.806 56.287 0.339 0.000 0.953 381 K CB -0.613 32.009 32.500 0.204 0.000 0.727 381 K HN 0.329 nan 8.250 nan 0.000 0.445 382 M N 0.260 119.972 119.600 0.187 0.000 2.143 382 M HA -0.239 4.240 4.480 -0.001 0.000 0.258 382 M C 1.867 178.367 176.300 0.333 0.000 1.071 382 M CA 1.552 56.972 55.300 0.201 0.000 1.088 382 M CB -0.092 32.535 32.600 0.045 0.000 1.360 382 M HN 0.209 nan 8.290 nan 0.000 0.404 383 I N -0.875 119.839 120.570 0.239 0.000 2.500 383 I HA -0.161 4.009 4.170 -0.001 0.000 0.252 383 I C 1.807 178.067 176.117 0.238 0.000 1.142 383 I CA 0.757 62.172 61.300 0.192 0.000 1.451 383 I CB -0.604 37.407 38.000 0.018 0.000 1.093 383 I HN 0.266 nan 8.210 nan 0.000 0.430 384 L N 0.306 121.708 121.223 0.298 0.000 2.141 384 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 384 L C 1.871 178.819 176.870 0.130 0.000 1.094 384 L CA 1.881 56.845 54.840 0.206 0.000 0.763 384 L CB -0.908 41.224 42.059 0.123 0.000 0.908 384 L HN 0.195 nan 8.230 nan 0.000 0.437 385 D N -0.660 119.837 120.400 0.162 0.000 2.103 385 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 385 D C 2.164 178.527 176.300 0.105 0.000 0.978 385 D CA 1.381 55.463 54.000 0.136 0.000 0.829 385 D CB -0.198 40.705 40.800 0.171 0.000 0.981 385 D HN 0.324 nan 8.370 nan 0.000 0.464 386 L N 0.657 121.937 121.223 0.094 0.000 2.017 386 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 386 L C 2.128 178.990 176.870 -0.013 0.000 1.073 386 L CA 1.419 56.218 54.840 -0.069 0.000 0.745 386 L CB -0.661 41.207 42.059 -0.319 0.000 0.894 386 L HN -0.034 nan 8.230 nan 0.000 0.432 387 L N -0.703 120.552 121.223 0.053 0.000 2.191 387 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 387 L C 2.539 179.481 176.870 0.119 0.000 1.103 387 L CA 1.259 56.157 54.840 0.097 0.000 0.769 387 L CB -0.521 41.630 42.059 0.152 0.000 0.908 387 L HN 0.259 nan 8.230 nan 0.000 0.438 388 K N -0.857 119.595 120.400 0.087 0.000 1.973 388 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 388 K C 2.330 179.023 176.600 0.155 0.000 1.045 388 K CA 1.609 57.956 56.287 0.100 0.000 0.937 388 K CB -0.486 32.047 32.500 0.055 0.000 0.721 388 K HN 0.070 nan 8.250 nan 0.000 0.438 389 S N 1.061 116.818 115.700 0.097 0.000 2.440 389 S HA -0.102 4.367 4.470 -0.001 0.000 0.240 389 S C 1.840 176.475 174.600 0.059 0.000 1.014 389 S CA 0.880 59.123 58.200 0.072 0.000 0.980 389 S CB -0.187 63.038 63.200 0.042 0.000 0.775 389 S HN 0.191 nan 8.310 nan 0.000 0.499 390 L N -0.050 121.214 121.223 0.068 0.000 2.095 390 L HA -0.010 4.329 4.340 -0.001 0.000 0.204 390 L C 2.450 179.379 176.870 0.098 0.000 1.080 390 L CA 1.214 56.082 54.840 0.046 0.000 0.759 390 L CB -0.628 41.442 42.059 0.018 0.000 0.914 390 L HN 0.584 nan 8.230 nan 0.000 0.439 391 W N 1.972 123.268 121.300 -0.008 0.000 2.355 391 W HA -0.214 4.446 4.660 -0.001 0.000 0.309 391 W C 2.139 178.654 176.519 -0.006 0.000 1.206 391 W CA 1.451 58.796 57.345 -0.000 0.000 1.284 391 W CB -0.150 29.310 29.460 0.000 0.000 1.145 391 W HN 0.081 nan 8.180 nan 0.000 0.502 392 K N 0.566 121.081 120.400 0.191 0.000 2.147 392 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 392 K C 1.762 178.331 176.600 -0.052 0.000 1.049 392 K CA 1.741 58.065 56.287 0.061 0.000 0.936 392 K CB -0.512 32.067 32.500 0.131 0.000 0.722 392 K HN 0.089 nan 8.250 nan 0.000 0.446 393 S N 0.928 116.604 115.700 -0.041 0.000 2.942 393 S HA 0.051 4.521 4.470 -0.001 0.000 0.244 393 S C 0.320 174.854 174.600 -0.110 0.000 1.011 393 S CA -0.205 57.959 58.200 -0.061 0.000 1.102 393 S CB -0.069 63.108 63.200 -0.039 0.000 0.812 393 S HN 0.072 nan 8.310 nan 0.000 0.486 394 S N 1.044 116.627 115.700 -0.195 0.000 3.311 394 S HA -0.174 4.295 4.470 -0.001 0.000 0.373 394 S C 1.131 175.639 174.600 -0.153 0.000 0.945 394 S CA 1.094 59.143 58.200 -0.251 0.000 1.238 394 S CB -1.568 61.503 63.200 -0.215 0.000 0.893 394 S HN 0.844 nan 8.310 nan 0.000 0.478 395 T N 0.181 114.674 114.554 -0.101 0.000 3.044 395 T HA 0.264 4.613 4.350 -0.001 0.000 0.255 395 T C 0.789 175.514 174.700 0.042 0.000 1.073 395 T CA 0.445 62.526 62.100 -0.033 0.000 1.125 395 T CB 0.213 69.053 68.868 -0.047 0.000 0.908 395 T HN 0.455 nan 8.240 nan 0.000 0.480 396 I N 3.251 123.830 120.570 0.016 0.000 2.371 396 I HA 0.197 4.367 4.170 -0.001 0.000 0.282 396 I C 0.632 176.742 176.117 -0.011 0.000 1.031 396 I CA -0.687 60.673 61.300 0.100 0.000 1.180 396 I CB 1.228 39.324 38.000 0.160 0.000 1.336 396 I HN 0.136 nan 8.210 nan 0.000 0.467 397 T N 4.934 119.472 114.554 -0.026 0.000 2.939 397 T HA -0.016 4.334 4.350 -0.001 0.000 0.319 397 T C 1.698 176.386 174.700 -0.020 0.000 1.082 397 T CA -0.260 61.782 62.100 -0.097 0.000 1.133 397 T CB 0.698 69.528 68.868 -0.064 0.000 1.019 397 T HN 0.555 nan 8.240 nan 0.000 0.548 398 I N 0.913 121.446 120.570 -0.062 0.000 2.335 398 I HA -0.114 4.055 4.170 -0.001 0.000 0.251 398 I C 1.733 177.956 176.117 0.177 0.000 1.129 398 I CA 2.552 63.977 61.300 0.208 0.000 1.402 398 I CB -0.973 37.152 38.000 0.208 0.000 1.069 398 I HN 0.847 nan 8.210 nan 0.000 0.424 399 D N 0.959 121.410 120.400 0.085 0.000 2.077 399 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 399 D C 2.157 178.501 176.300 0.074 0.000 0.986 399 D CA 1.599 55.639 54.000 0.066 0.000 0.829 399 D CB -0.107 40.718 40.800 0.041 0.000 0.983 399 D HN 0.293 nan 8.370 nan 0.000 0.453 400 Q N -0.240 119.611 119.800 0.085 0.000 2.028 400 Q HA -0.273 4.066 4.340 -0.001 0.000 0.213 400 Q C 2.281 178.384 176.000 0.173 0.000 1.017 400 Q CA 1.798 57.678 55.803 0.128 0.000 0.875 400 Q CB -0.982 27.852 28.738 0.160 0.000 0.962 400 Q HN 0.415 nan 8.270 nan 0.000 0.413 401 M N 0.710 120.441 119.600 0.218 0.000 2.192 401 M HA -0.216 4.263 4.480 -0.001 0.000 0.259 401 M C 1.880 178.318 176.300 0.230 0.000 1.071 401 M CA 1.788 57.249 55.300 0.269 0.000 1.082 401 M CB -0.142 32.664 32.600 0.344 0.000 1.373 401 M HN 0.120 nan 8.290 nan 0.000 0.408 402 K N -0.570 119.911 120.400 0.135 0.000 2.067 402 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 402 K C 1.921 178.547 176.600 0.044 0.000 1.048 402 K CA 1.014 57.338 56.287 0.060 0.000 0.954 402 K CB -0.028 32.484 32.500 0.019 0.000 0.737 402 K HN 0.404 nan 8.250 nan 0.000 0.444 403 R N 0.122 120.632 120.500 0.016 0.000 2.105 403 R HA -0.091 4.248 4.340 -0.001 0.000 0.239 403 R C 2.385 178.702 176.300 0.029 0.000 1.135 403 R CA 1.201 57.273 56.100 -0.046 0.000 0.967 403 R CB -0.783 29.387 30.300 -0.216 0.000 0.861 403 R HN 0.269 nan 8.270 nan 0.000 0.442 404 G N 1.400 110.277 108.800 0.129 0.000 2.628 404 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.217 404 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.217 404 G C 1.003 175.942 174.900 0.064 0.000 1.240 404 G CA 1.032 46.218 45.100 0.145 0.000 0.792 404 G HN 0.263 nan 8.290 nan 0.000 0.593 405 Y N 1.713 121.965 120.300 -0.080 0.000 2.256 405 Y HA -0.092 4.458 4.550 -0.001 0.000 0.288 405 Y C 2.988 178.649 175.900 -0.397 0.000 1.155 405 Y CA 1.679 59.615 58.100 -0.274 0.000 1.203 405 Y CB -0.112 38.054 38.460 -0.489 0.000 0.980 405 Y HN 0.396 nan 8.280 nan 0.000 0.530 406 E N -0.273 119.861 120.200 -0.110 0.000 2.077 406 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 406 E C 2.246 178.852 176.600 0.010 0.000 0.989 406 E CA 1.010 57.373 56.400 -0.061 0.000 0.800 406 E CB -0.295 29.384 29.700 -0.036 0.000 0.746 406 E HN 0.479 nan 8.360 nan 0.000 0.452 407 R N 0.430 120.911 120.500 -0.031 0.000 2.117 407 R HA -0.143 4.196 4.340 -0.001 0.000 0.243 407 R C 2.392 178.702 176.300 0.016 0.000 1.143 407 R CA 1.144 57.183 56.100 -0.102 0.000 0.968 407 R CB -0.174 29.935 30.300 -0.318 0.000 0.863 407 R HN 0.202 nan 8.270 nan 0.000 0.444 408 I N -0.475 120.172 120.570 0.127 0.000 2.235 408 I HA -0.239 3.931 4.170 -0.001 0.000 0.241 408 I C 1.981 178.288 176.117 0.317 0.000 1.085 408 I CA 1.398 62.837 61.300 0.231 0.000 1.378 408 I CB -1.091 37.008 38.000 0.165 0.000 1.076 408 I HN 0.238 nan 8.210 nan 0.000 0.415 409 Y N 1.096 121.454 120.300 0.098 0.000 2.365 409 Y HA -0.306 4.244 4.550 -0.001 0.000 0.287 409 Y C 2.459 178.412 175.900 0.089 0.000 1.162 409 Y CA 1.037 59.205 58.100 0.113 0.000 1.260 409 Y CB -0.399 38.138 38.460 0.128 0.000 0.976 409 Y HN 0.380 nan 8.280 nan 0.000 0.548 410 N N 0.027 118.866 118.700 0.232 0.000 2.182 410 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 410 N C 1.438 177.010 175.510 0.103 0.000 1.036 410 N CA 0.802 53.932 53.050 0.133 0.000 0.850 410 N CB 0.035 38.566 38.487 0.073 0.000 1.010 410 N HN 0.170 nan 8.380 nan 0.000 0.432 411 E N 0.385 120.645 120.200 0.099 0.000 2.478 411 E HA -0.067 4.283 4.350 -0.001 0.000 0.198 411 E C 1.574 178.200 176.600 0.043 0.000 1.046 411 E CA 0.067 56.514 56.400 0.079 0.000 0.870 411 E CB 0.100 29.878 29.700 0.130 0.000 0.818 411 E HN 0.510 nan 8.360 nan 0.000 0.527 412 I N 1.979 122.567 120.570 0.029 0.000 2.567 412 I HA -0.132 4.037 4.170 -0.001 0.000 0.257 412 I C -0.780 175.246 176.117 -0.152 0.000 1.184 412 I CA 0.604 61.839 61.300 -0.107 0.000 1.451 412 I CB -0.329 37.559 38.000 -0.186 0.000 1.089 412 I HN 0.033 nan 8.210 nan 0.000 0.441 413 P HA -0.105 nan 4.420 nan 0.000 0.227 413 P C 0.926 178.232 177.300 0.010 0.000 1.161 413 P CA 1.259 64.389 63.100 0.051 0.000 0.788 413 P CB 0.050 31.816 31.700 0.110 0.000 0.822 414 D N 0.269 120.671 120.400 0.003 0.000 2.144 414 D HA -0.056 4.584 4.640 -0.001 0.000 0.207 414 D C 2.091 178.379 176.300 -0.020 0.000 0.970 414 D CA 0.617 54.619 54.000 0.003 0.000 0.853 414 D CB -0.681 40.132 40.800 0.021 0.000 1.007 414 D HN -0.041 nan 8.370 nan 0.000 0.469 415 I N 0.524 121.073 120.570 -0.035 0.000 2.248 415 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 415 I C 1.911 177.973 176.117 -0.092 0.000 1.107 415 I CA 1.014 62.277 61.300 -0.061 0.000 1.373 415 I CB -0.492 37.461 38.000 -0.079 0.000 1.055 415 I HN 0.120 nan 8.210 nan 0.000 0.418 416 N N 0.956 119.575 118.700 -0.136 0.000 2.430 416 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 416 N C 1.675 177.149 175.510 -0.060 0.000 1.032 416 N CA 0.913 53.884 53.050 -0.131 0.000 0.893 416 N CB -0.186 38.218 38.487 -0.139 0.000 0.957 416 N HN 0.311 nan 8.380 nan 0.000 0.442 417 L N -0.404 120.796 121.223 -0.039 0.000 2.141 417 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 417 L C 1.203 178.057 176.870 -0.025 0.000 1.094 417 L CA 0.978 55.804 54.840 -0.023 0.000 0.763 417 L CB -0.136 41.916 42.059 -0.011 0.000 0.908 417 L HN 0.161 nan 8.230 nan 0.000 0.437 418 D N -1.113 119.268 120.400 -0.030 0.000 2.366 418 D HA 0.098 4.738 4.640 -0.001 0.000 0.205 418 D C 0.138 176.425 176.300 -0.023 0.000 1.022 418 D CA 0.609 54.594 54.000 -0.024 0.000 0.868 418 D CB 1.163 41.948 40.800 -0.024 0.000 0.953 418 D HN 0.106 nan 8.370 nan 0.000 0.514 419 V N 3.183 123.076 119.914 -0.034 0.000 2.439 419 V HA 0.235 4.355 4.120 -0.001 0.000 0.277 419 V C -2.479 173.592 176.094 -0.038 0.000 1.008 419 V CA -1.625 60.664 62.300 -0.017 0.000 0.846 419 V CB 2.038 33.849 31.823 -0.020 0.000 1.031 419 V HN -0.133 nan 8.190 nan 0.000 0.441 420 P HA 0.231 nan 4.420 nan 0.000 0.272 420 P C 0.383 177.607 177.300 -0.128 0.000 1.240 420 P CA 0.620 63.608 63.100 -0.187 0.000 0.791 420 P CB 0.631 32.116 31.700 -0.359 0.000 0.978 421 H N -1.322 117.777 119.070 0.047 0.000 4.670 421 H HA -0.205 4.351 4.556 -0.001 0.000 0.090 421 H C 1.822 177.177 175.328 0.046 0.000 0.598 421 H CA 1.987 58.066 56.048 0.052 0.000 1.092 421 H CB -2.441 27.339 29.762 0.030 0.000 0.458 421 H HN 0.569 nan 8.280 nan 0.000 0.742 422 S N 0.783 116.538 115.700 0.092 0.000 2.432 422 S HA -0.319 4.150 4.470 -0.001 0.000 0.243 422 S C 1.802 176.381 174.600 -0.035 0.000 1.069 422 S CA 2.217 60.403 58.200 -0.023 0.000 1.047 422 S CB -0.827 62.283 63.200 -0.149 0.000 0.854 422 S HN 0.594 nan 8.310 nan 0.000 0.474 423 Y N 2.569 122.903 120.300 0.057 0.000 2.117 423 Y HA -0.080 4.470 4.550 -0.001 0.000 0.277 423 Y C 3.162 179.102 175.900 0.067 0.000 1.104 423 Y CA 1.350 59.475 58.100 0.042 0.000 1.089 423 Y CB -0.520 37.952 38.460 0.020 0.000 0.999 423 Y HN 0.479 nan 8.280 nan 0.000 0.480 424 S N -0.703 115.158 115.700 0.267 0.000 2.641 424 S HA -0.080 4.389 4.470 -0.001 0.000 0.239 424 S C 1.257 175.964 174.600 0.177 0.000 0.972 424 S CA 0.850 59.161 58.200 0.185 0.000 0.954 424 S CB -0.871 62.419 63.200 0.151 0.000 0.767 424 S HN 0.171 nan 8.310 nan 0.000 0.539 425 V N 1.393 121.422 119.914 0.191 0.000 2.695 425 V HA 0.093 4.212 4.120 -0.001 0.000 0.230 425 V C 2.273 178.532 176.094 0.274 0.000 1.110 425 V CA 0.616 63.045 62.300 0.215 0.000 1.159 425 V CB -0.702 31.221 31.823 0.166 0.000 0.875 425 V HN 0.491 nan 8.190 nan 0.000 0.502 426 L N 2.172 123.507 121.223 0.187 0.000 2.198 426 L HA -0.289 4.050 4.340 -0.001 0.000 0.218 426 L C 2.263 179.303 176.870 0.284 0.000 1.084 426 L CA 3.111 58.070 54.840 0.199 0.000 0.779 426 L CB -1.030 41.090 42.059 0.101 0.000 0.890 426 L HN 0.820 nan 8.230 nan 0.000 0.439 427 E N -0.372 119.970 120.200 0.236 0.000 2.140 427 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 427 E C 2.246 178.987 176.600 0.234 0.000 0.973 427 E CA 0.421 56.941 56.400 0.200 0.000 0.829 427 E CB -0.596 29.181 29.700 0.129 0.000 0.781 427 E HN 0.490 nan 8.360 nan 0.000 0.466 428 R N -0.050 120.612 120.500 0.270 0.000 2.170 428 R HA -0.166 4.174 4.340 -0.001 0.000 0.242 428 R C 1.748 178.348 176.300 0.500 0.000 1.145 428 R CA 1.334 57.626 56.100 0.320 0.000 0.984 428 R CB -0.243 30.229 30.300 0.287 0.000 0.869 428 R HN 0.270 nan 8.270 nan 0.000 0.455 429 F N -0.117 120.026 119.950 0.322 0.000 2.262 429 F HA -0.027 4.500 4.527 -0.001 0.000 0.292 429 F C 1.836 177.719 175.800 0.138 0.000 1.081 429 F CA 0.808 58.869 58.000 0.101 0.000 1.355 429 F CB -0.135 38.757 39.000 -0.179 0.000 1.069 429 F HN -0.216 nan 8.300 nan 0.000 0.506 430 V N 0.194 120.260 119.914 0.254 0.000 2.392 430 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 430 V C 2.301 178.451 176.094 0.095 0.000 1.059 430 V CA 2.078 64.512 62.300 0.223 0.000 1.051 430 V CB -0.850 31.170 31.823 0.328 0.000 0.658 430 V HN 0.246 nan 8.190 nan 0.000 0.455 431 E N 0.483 120.759 120.200 0.126 0.000 2.031 431 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 431 E C 2.290 178.948 176.600 0.095 0.000 0.994 431 E CA 1.271 57.757 56.400 0.144 0.000 0.800 431 E CB -0.313 29.477 29.700 0.151 0.000 0.752 431 E HN 0.529 nan 8.360 nan 0.000 0.447 432 E N -0.088 120.140 120.200 0.047 0.000 2.097 432 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 432 E C 2.324 178.833 176.600 -0.153 0.000 1.000 432 E CA 1.324 57.708 56.400 -0.027 0.000 0.804 432 E CB -0.685 29.009 29.700 -0.009 0.000 0.740 432 E HN 0.358 nan 8.360 nan 0.000 0.454 433 C N 0.535 119.675 119.300 -0.266 0.000 2.455 433 C HA -0.140 4.320 4.460 -0.001 0.000 0.281 433 C C 2.449 177.341 174.990 -0.163 0.000 1.237 433 C CA 0.553 59.411 59.018 -0.266 0.000 1.726 433 C CB -1.356 26.216 27.740 -0.280 0.000 2.068 433 C HN 0.404 nan 8.230 nan 0.000 0.466 434 F N 1.938 121.752 119.950 -0.227 0.000 2.048 434 F HA -0.322 4.204 4.527 -0.001 0.000 0.296 434 F C 2.539 178.249 175.800 -0.149 0.000 1.109 434 F CA 2.508 60.397 58.000 -0.186 0.000 1.214 434 F CB -1.066 37.861 39.000 -0.121 0.000 0.963 434 F HN 0.183 nan 8.300 nan 0.000 0.491 435 Q N 0.287 119.928 119.800 -0.265 0.000 2.217 435 Q HA -0.150 4.189 4.340 -0.001 0.000 0.209 435 Q C 1.873 177.707 176.000 -0.276 0.000 0.988 435 Q CA 1.938 57.554 55.803 -0.312 0.000 0.878 435 Q CB -0.687 27.986 28.738 -0.108 0.000 0.909 435 Q HN 0.524 nan 8.270 nan 0.000 0.424 436 A N -1.771 120.911 122.820 -0.230 0.000 2.275 436 A HA 0.442 4.762 4.320 -0.001 0.000 0.212 436 A C 1.464 178.898 177.584 -0.251 0.000 1.201 436 A CA 0.702 52.622 52.037 -0.195 0.000 0.843 436 A CB -0.393 18.515 19.000 -0.153 0.000 0.873 436 A HN 0.530 nan 8.150 nan 0.000 0.492 437 G N -0.028 108.569 108.800 -0.337 0.000 2.155 437 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 437 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 437 G C 0.797 175.369 174.900 -0.547 0.000 0.983 437 G CA 0.597 45.479 45.100 -0.363 0.000 0.676 437 G HN 0.641 nan 8.290 nan 0.000 0.528 438 I N 0.268 120.453 120.570 -0.641 0.000 2.676 438 I HA 0.182 4.351 4.170 -0.001 0.000 0.259 438 I C 1.553 177.024 176.117 -1.076 0.000 1.194 438 I CA 1.058 61.687 61.300 -1.119 0.000 1.473 438 I CB -0.384 37.230 38.000 -0.642 0.000 1.096 438 I HN 0.531 nan 8.210 nan 0.000 0.443 439 I N -2.186 118.030 120.570 -0.590 0.000 2.828 439 I HA 0.506 4.676 4.170 -0.001 0.000 0.302 439 I C 0.147 176.162 176.117 -0.171 0.000 1.101 439 I CA -0.931 60.110 61.300 -0.432 0.000 1.031 439 I CB 2.085 39.778 38.000 -0.511 0.000 1.231 439 I HN -0.116 nan 8.210 nan 0.000 0.427 440 S N 2.603 118.231 115.700 -0.120 0.000 2.579 440 S HA 0.122 4.592 4.470 -0.001 0.000 0.275 440 S C 0.991 175.588 174.600 -0.004 0.000 1.345 440 S CA -0.208 57.989 58.200 -0.005 0.000 1.031 440 S CB 1.217 64.407 63.200 -0.018 0.000 0.892 440 S HN 0.976 nan 8.310 nan 0.000 0.529 441 K N 0.639 121.069 120.400 0.051 0.000 2.281 441 K HA -0.234 4.085 4.320 -0.001 0.000 0.203 441 K C 1.725 178.168 176.600 -0.262 0.000 1.046 441 K CA 1.708 57.833 56.287 -0.270 0.000 0.938 441 K CB -0.198 32.258 32.500 -0.075 0.000 0.737 441 K HN 0.786 nan 8.250 nan 0.000 0.458 442 Q N 0.151 119.881 119.800 -0.118 0.000 2.424 442 Q HA -0.004 4.336 4.340 -0.001 0.000 0.204 442 Q C 1.652 177.616 176.000 -0.061 0.000 0.933 442 Q CA 0.027 55.782 55.803 -0.079 0.000 0.929 442 Q CB 0.252 28.967 28.738 -0.038 0.000 1.037 442 Q HN 0.328 nan 8.270 nan 0.000 0.511 443 L N 0.580 121.748 121.223 -0.092 0.000 2.145 443 L HA 0.031 4.370 4.340 -0.001 0.000 0.201 443 L C 2.396 179.274 176.870 0.014 0.000 1.075 443 L CA 1.281 56.075 54.840 -0.076 0.000 0.773 443 L CB -0.544 41.374 42.059 -0.235 0.000 0.936 443 L HN 0.102 nan 8.230 nan 0.000 0.451 444 R N 0.001 120.428 120.500 -0.121 0.000 2.091 444 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 444 R C 1.857 178.097 176.300 -0.100 0.000 1.136 444 R CA 1.792 57.815 56.100 -0.129 0.000 0.959 444 R CB -0.746 29.291 30.300 -0.438 0.000 0.856 444 R HN 0.447 nan 8.270 nan 0.000 0.437 445 D N 0.542 120.850 120.400 -0.152 0.000 2.133 445 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 445 D C 1.643 177.936 176.300 -0.012 0.000 0.997 445 D CA 1.059 54.999 54.000 -0.101 0.000 0.840 445 D CB 0.007 40.751 40.800 -0.093 0.000 0.947 445 D HN 0.248 nan 8.370 nan 0.000 0.452 446 L N 0.444 121.716 121.223 0.082 0.000 2.592 446 L HA 0.093 4.433 4.340 -0.001 0.000 0.227 446 L C 0.753 177.737 176.870 0.190 0.000 1.127 446 L CA -0.288 54.645 54.840 0.154 0.000 0.884 446 L CB 0.451 42.624 42.059 0.191 0.000 1.065 446 L HN 0.057 nan 8.230 nan 0.000 0.457 447 C N 1.362 120.682 119.300 0.033 0.000 2.662 447 C HA 0.289 4.749 4.460 -0.001 0.000 0.420 447 C C -1.618 173.168 174.990 -0.339 0.000 1.314 447 C CA -1.299 57.360 59.018 -0.598 0.000 1.963 447 C CB 0.180 27.675 27.740 -0.408 0.000 2.686 447 C HN 0.218 nan 8.230 nan 0.000 0.609 448 P HA 0.443 nan 4.420 nan 0.000 0.279 448 P C -0.110 177.111 177.300 -0.130 0.000 1.276 448 P CA -0.182 62.839 63.100 -0.132 0.000 0.801 448 P CB 1.101 32.805 31.700 0.006 0.000 1.127 449 S N -1.822 113.727 115.700 -0.251 0.000 3.718 449 S HA 0.250 4.720 4.470 -0.001 0.000 0.238 449 S C 0.271 174.447 174.600 -0.706 0.000 1.136 449 S CA -0.016 57.922 58.200 -0.436 0.000 0.950 449 S CB 0.139 63.210 63.200 -0.215 0.000 1.096 449 S HN 0.696 nan 8.310 nan 0.000 0.467 450 R N 0.000 120.260 120.500 -0.400 0.000 2.786 450 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 450 R CA 0.000 55.919 56.100 -0.301 0.000 0.921 450 R CB 0.000 30.064 30.300 -0.394 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535