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 2cjm_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 176.786 177.300 -0.857 0.000 1.155 176 P CA 0.000 62.304 63.100 -1.327 0.000 0.800 176 P CB 0.000 31.301 31.700 -0.665 0.000 0.726 177 D N -0.566 119.639 120.400 -0.326 0.000 2.084 177 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 177 D C 0.461 176.577 176.300 -0.305 0.000 0.985 177 D CA 1.450 55.346 54.000 -0.173 0.000 0.826 177 D CB 0.119 40.952 40.800 0.056 0.000 0.978 177 D HN 0.396 nan 8.370 nan 0.000 0.456 178 Y N -1.125 119.230 120.300 0.091 0.000 2.707 178 Y HA 0.164 4.714 4.550 -0.000 0.000 0.249 178 Y C 1.252 177.269 175.900 0.195 0.000 1.166 178 Y CA -0.394 57.769 58.100 0.105 0.000 1.184 178 Y CB 0.156 38.666 38.460 0.083 0.000 1.240 178 Y HN -0.035 nan 8.280 nan 0.000 0.547 179 H N 0.608 119.766 119.070 0.146 0.000 2.289 179 H HA -0.179 4.377 4.556 -0.000 0.000 0.294 179 H C 1.705 177.129 175.328 0.159 0.000 1.095 179 H CA 2.100 58.227 56.048 0.131 0.000 1.256 179 H CB 0.109 29.924 29.762 0.088 0.000 1.359 179 H HN 0.326 nan 8.280 nan 0.000 0.487 180 E N 0.248 120.605 120.200 0.262 0.000 2.152 180 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 180 E C 1.761 178.501 176.600 0.233 0.000 0.983 180 E CA 0.747 57.280 56.400 0.222 0.000 0.818 180 E CB -0.066 29.717 29.700 0.138 0.000 0.758 180 E HN 0.534 nan 8.360 nan 0.000 0.467 181 D N 0.977 121.505 120.400 0.213 0.000 2.117 181 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 181 D C 2.145 178.580 176.300 0.224 0.000 0.987 181 D CA 0.720 54.844 54.000 0.207 0.000 0.829 181 D CB -0.221 40.716 40.800 0.228 0.000 0.961 181 D HN 0.201 nan 8.370 nan 0.000 0.460 182 I N 0.179 120.889 120.570 0.232 0.000 2.142 182 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 182 I C 2.407 178.632 176.117 0.180 0.000 1.078 182 I CA 1.060 62.479 61.300 0.198 0.000 1.343 182 I CB -0.384 37.703 38.000 0.144 0.000 1.046 182 I HN 0.061 nan 8.210 nan 0.000 0.405 183 H N 1.181 120.325 119.070 0.123 0.000 2.255 183 H HA -0.236 4.319 4.556 -0.000 0.000 0.290 183 H C 2.289 177.734 175.328 0.195 0.000 1.087 183 H CA 2.833 58.971 56.048 0.148 0.000 1.213 183 H CB -0.526 29.345 29.762 0.181 0.000 1.349 183 H HN 0.128 nan 8.280 nan 0.000 0.487 184 T N -0.323 114.328 114.554 0.162 0.000 2.685 184 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 184 T C 1.655 176.420 174.700 0.109 0.000 1.034 184 T CA 1.798 63.968 62.100 0.117 0.000 1.149 184 T CB -0.778 68.197 68.868 0.177 0.000 0.860 184 T HN 0.451 nan 8.240 nan 0.000 0.449 185 Y N 1.384 121.700 120.300 0.027 0.000 2.200 185 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 185 Y C 2.004 177.908 175.900 0.007 0.000 1.137 185 Y CA 0.932 59.044 58.100 0.020 0.000 1.163 185 Y CB -0.481 37.992 38.460 0.021 0.000 0.988 185 Y HN 0.162 nan 8.280 nan 0.000 0.518 186 L N -0.443 120.725 121.223 -0.093 0.000 2.141 186 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 186 L C 2.558 179.465 176.870 0.062 0.000 1.094 186 L CA 0.879 55.622 54.840 -0.161 0.000 0.763 186 L CB -0.464 41.383 42.059 -0.354 0.000 0.908 186 L HN 0.095 nan 8.230 nan 0.000 0.437 187 R N 0.087 120.612 120.500 0.041 0.000 2.096 187 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 187 R C 2.021 178.322 176.300 0.002 0.000 1.127 187 R CA 1.112 57.241 56.100 0.048 0.000 0.968 187 R CB -0.344 29.914 30.300 -0.069 0.000 0.861 187 R HN 0.488 nan 8.270 nan 0.000 0.440 188 E N 0.082 120.249 120.200 -0.055 0.000 2.031 188 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 188 E C 1.680 178.207 176.600 -0.122 0.000 0.994 188 E CA 1.032 57.385 56.400 -0.078 0.000 0.800 188 E CB 0.136 29.793 29.700 -0.072 0.000 0.752 188 E HN 0.027 nan 8.360 nan 0.000 0.447 189 M N 0.907 120.359 119.600 -0.246 0.000 2.319 189 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 189 M C 1.964 178.221 176.300 -0.072 0.000 1.068 189 M CA 1.336 56.501 55.300 -0.225 0.000 1.118 189 M CB -0.832 31.525 32.600 -0.405 0.000 1.395 189 M HN 0.240 nan 8.290 nan 0.000 0.435 190 E N -0.347 119.854 120.200 0.002 0.000 2.208 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 190 E C 1.749 178.371 176.600 0.037 0.000 0.988 190 E CA 1.101 57.541 56.400 0.068 0.000 0.828 190 E CB -0.533 29.276 29.700 0.181 0.000 0.763 190 E HN 0.246 nan 8.360 nan 0.000 0.478 191 V N 2.011 121.935 119.914 0.017 0.000 2.295 191 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 191 V C 2.239 178.337 176.094 0.006 0.000 1.049 191 V CA 2.260 64.567 62.300 0.012 0.000 1.024 191 V CB -0.535 31.293 31.823 0.009 0.000 0.648 191 V HN 0.283 nan 8.190 nan 0.000 0.447 192 K N -0.686 119.710 120.400 -0.006 0.000 2.283 192 K HA -0.075 4.244 4.320 -0.000 0.000 0.202 192 K C 1.744 178.345 176.600 0.003 0.000 1.048 192 K CA 1.383 57.667 56.287 -0.005 0.000 0.948 192 K CB -0.320 32.171 32.500 -0.016 0.000 0.742 192 K HN 0.427 nan 8.250 nan 0.000 0.458 193 C N 1.500 120.805 119.300 0.009 0.000 2.754 193 C HA 0.164 4.623 4.460 -0.000 0.000 0.276 193 C C 0.797 175.809 174.990 0.037 0.000 1.264 193 C CA -0.778 58.255 59.018 0.024 0.000 1.700 193 C CB -0.974 26.784 27.740 0.031 0.000 1.885 193 C HN 0.282 nan 8.230 nan 0.000 0.607 194 K N 2.203 122.622 120.400 0.032 0.000 2.368 194 K HA 0.206 4.526 4.320 -0.000 0.000 0.282 194 K C -2.223 174.402 176.600 0.041 0.000 1.035 194 K CA -0.866 55.446 56.287 0.041 0.000 0.973 194 K CB 0.541 33.060 32.500 0.032 0.000 0.957 194 K HN 0.109 nan 8.250 nan 0.000 0.474 195 P HA 0.025 nan 4.420 nan 0.000 0.271 195 P C -1.047 176.305 177.300 0.087 0.000 1.244 195 P CA -0.206 62.934 63.100 0.068 0.000 0.793 195 P CB 0.463 32.242 31.700 0.130 0.000 0.984 196 K N 0.401 120.867 120.400 0.109 0.000 2.322 196 K HA 0.108 4.428 4.320 -0.000 0.000 0.283 196 K C 1.129 177.827 176.600 0.163 0.000 1.042 196 K CA -0.388 55.969 56.287 0.116 0.000 0.958 196 K CB 0.527 33.094 32.500 0.111 0.000 0.984 196 K HN 0.109 nan 8.250 nan 0.000 0.473 197 V N 2.394 122.344 119.914 0.060 0.000 2.343 197 V HA -0.177 3.942 4.120 -0.000 0.000 0.247 197 V C 1.539 177.612 176.094 -0.035 0.000 1.051 197 V CA 2.175 64.474 62.300 -0.002 0.000 1.036 197 V CB -0.335 31.453 31.823 -0.058 0.000 0.654 197 V HN 1.017 nan 8.190 nan 0.000 0.451 198 G N -1.209 107.585 108.800 -0.010 0.000 3.782 198 G HA2 0.117 4.077 3.960 -0.000 0.000 0.288 198 G HA3 0.117 4.077 3.960 -0.000 0.000 0.288 198 G C 0.719 175.612 174.900 -0.013 0.000 1.300 198 G CA 0.142 45.216 45.100 -0.043 0.000 1.261 198 G HN 0.663 nan 8.290 nan 0.000 0.591 199 Y N -1.382 118.907 120.300 -0.018 0.000 2.365 199 Y HA 0.226 4.776 4.550 -0.000 0.000 0.293 199 Y C 2.145 178.041 175.900 -0.008 0.000 1.119 199 Y CA 0.558 58.650 58.100 -0.013 0.000 1.203 199 Y CB -0.133 38.322 38.460 -0.008 0.000 1.026 199 Y HN 0.197 nan 8.280 nan 0.000 0.549 200 M N 1.392 120.810 119.600 -0.303 0.000 2.394 200 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 200 M C 1.611 177.877 176.300 -0.057 0.000 1.073 200 M CA 1.377 56.572 55.300 -0.176 0.000 1.111 200 M CB -0.401 31.998 32.600 -0.335 0.000 1.401 200 M HN 0.215 nan 8.290 nan 0.000 0.448 201 K N -0.441 119.922 120.400 -0.061 0.000 2.209 201 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 201 K C 1.129 177.730 176.600 0.001 0.000 1.048 201 K CA 0.806 57.075 56.287 -0.030 0.000 0.940 201 K CB -0.121 32.358 32.500 -0.036 0.000 0.729 201 K HN 0.231 nan 8.250 nan 0.000 0.451 202 K N 0.792 121.209 120.400 0.029 0.000 2.374 202 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 202 K C 0.268 176.898 176.600 0.050 0.000 1.023 202 K CA 0.280 56.589 56.287 0.037 0.000 1.103 202 K CB 0.513 33.038 32.500 0.043 0.000 0.848 202 K HN 0.109 nan 8.250 nan 0.000 0.528 203 Q N 1.774 121.615 119.800 0.067 0.000 2.390 203 Q HA 0.142 4.482 4.340 -0.000 0.000 0.249 203 Q C -1.665 174.361 176.000 0.043 0.000 0.996 203 Q CA -1.665 54.182 55.803 0.074 0.000 0.899 203 Q CB 1.371 30.184 28.738 0.124 0.000 1.216 203 Q HN -0.021 nan 8.270 nan 0.000 0.465 204 P HA -0.136 nan 4.420 nan 0.000 0.217 204 P C 0.508 177.821 177.300 0.022 0.000 1.150 204 P CA 1.210 64.323 63.100 0.020 0.000 0.832 204 P CB 0.589 32.298 31.700 0.016 0.000 0.787 205 D N -0.897 119.521 120.400 0.030 0.000 2.441 205 D HA 0.118 4.758 4.640 -0.000 0.000 0.210 205 D C 0.813 177.135 176.300 0.035 0.000 1.102 205 D CA -0.183 53.834 54.000 0.029 0.000 0.840 205 D CB 0.247 41.065 40.800 0.029 0.000 0.990 205 D HN 0.205 nan 8.370 nan 0.000 0.505 206 I N -1.839 118.759 120.570 0.047 0.000 3.002 206 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 206 I C -0.506 175.637 176.117 0.043 0.000 1.087 206 I CA -0.749 60.583 61.300 0.053 0.000 1.017 206 I CB 2.227 40.275 38.000 0.080 0.000 1.226 206 I HN -0.144 nan 8.210 nan 0.000 0.443 207 T N -1.008 113.566 114.554 0.034 0.000 2.865 207 T HA 0.367 4.717 4.350 -0.000 0.000 0.294 207 T C 0.419 175.123 174.700 0.008 0.000 1.119 207 T CA -0.802 61.303 62.100 0.009 0.000 1.007 207 T CB 1.563 70.433 68.868 0.003 0.000 1.225 207 T HN 0.638 nan 8.240 nan 0.000 0.515 208 N N 0.646 119.334 118.700 -0.020 0.000 2.289 208 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 208 N C 1.924 177.448 175.510 0.024 0.000 1.016 208 N CA 1.496 54.536 53.050 -0.016 0.000 0.872 208 N CB -0.417 38.048 38.487 -0.038 0.000 0.973 208 N HN 0.672 nan 8.380 nan 0.000 0.433 209 S N 0.276 115.987 115.700 0.019 0.000 2.387 209 S HA 0.052 4.522 4.470 -0.000 0.000 0.226 209 S C 1.947 176.575 174.600 0.046 0.000 1.026 209 S CA 0.486 58.704 58.200 0.029 0.000 0.972 209 S CB 0.045 63.249 63.200 0.008 0.000 0.814 209 S HN 0.182 nan 8.310 nan 0.000 0.477 210 M N 0.685 120.310 119.600 0.043 0.000 2.175 210 M HA -0.026 4.453 4.480 -0.000 0.000 0.264 210 M C 2.526 178.871 176.300 0.074 0.000 1.063 210 M CA 1.330 56.661 55.300 0.051 0.000 1.119 210 M CB -0.330 32.297 32.600 0.046 0.000 1.377 210 M HN 0.318 nan 8.290 nan 0.000 0.415 211 R N 0.603 121.154 120.500 0.085 0.000 2.073 211 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 211 R C 2.167 178.534 176.300 0.112 0.000 1.134 211 R CA 1.646 57.811 56.100 0.109 0.000 0.952 211 R CB -0.304 30.066 30.300 0.116 0.000 0.850 211 R HN 0.351 nan 8.270 nan 0.000 0.433 212 A N 1.456 124.340 122.820 0.107 0.000 1.873 212 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 212 A C 2.194 179.861 177.584 0.137 0.000 1.193 212 A CA 1.865 53.980 52.037 0.130 0.000 0.629 212 A CB -0.692 18.404 19.000 0.159 0.000 0.826 212 A HN 0.392 nan 8.150 nan 0.000 0.447 213 I N -0.989 119.655 120.570 0.123 0.000 2.226 213 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 213 I C 2.471 178.682 176.117 0.156 0.000 1.100 213 I CA 1.407 62.781 61.300 0.123 0.000 1.374 213 I CB -0.350 37.697 38.000 0.078 0.000 1.057 213 I HN 0.431 nan 8.210 nan 0.000 0.413 214 L N 0.566 121.877 121.223 0.146 0.000 2.017 214 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 214 L C 2.373 179.406 176.870 0.272 0.000 1.073 214 L CA 1.837 56.804 54.840 0.211 0.000 0.745 214 L CB -0.428 41.729 42.059 0.164 0.000 0.894 214 L HN -0.029 nan 8.230 nan 0.000 0.432 215 V N -0.324 119.697 119.914 0.177 0.000 2.427 215 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 215 V C 2.252 178.416 176.094 0.117 0.000 1.051 215 V CA 1.857 64.232 62.300 0.125 0.000 1.048 215 V CB -0.788 31.073 31.823 0.064 0.000 0.666 215 V HN 0.561 nan 8.190 nan 0.000 0.456 216 D N -1.063 119.421 120.400 0.140 0.000 2.123 216 D HA -0.277 4.363 4.640 -0.000 0.000 0.196 216 D C 1.877 178.295 176.300 0.196 0.000 0.992 216 D CA 1.617 55.702 54.000 0.141 0.000 0.833 216 D CB -0.195 40.694 40.800 0.150 0.000 0.954 216 D HN 0.553 nan 8.370 nan 0.000 0.455 217 W N 0.845 122.185 121.300 0.067 0.000 2.338 217 W HA -0.112 4.548 4.660 -0.000 0.000 0.304 217 W C 1.587 178.162 176.519 0.093 0.000 1.212 217 W CA 1.224 58.616 57.345 0.078 0.000 1.264 217 W CB -0.384 29.125 29.460 0.081 0.000 1.142 217 W HN 0.045 nan 8.180 nan 0.000 0.512 218 L N -0.278 120.953 121.223 0.012 0.000 2.141 218 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 218 L C 2.315 179.115 176.870 -0.117 0.000 1.094 218 L CA 0.887 55.614 54.840 -0.189 0.000 0.763 218 L CB -1.201 40.843 42.059 -0.026 0.000 0.908 218 L HN -0.149 nan 8.230 nan 0.000 0.437 219 V N 0.267 120.162 119.914 -0.032 0.000 2.219 219 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 219 V C 2.407 178.493 176.094 -0.015 0.000 1.053 219 V CA 2.217 64.515 62.300 -0.003 0.000 1.009 219 V CB -0.688 31.156 31.823 0.035 0.000 0.636 219 V HN 0.497 nan 8.190 nan 0.000 0.445 220 E N -0.131 120.058 120.200 -0.019 0.000 2.114 220 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 220 E C 2.202 178.741 176.600 -0.101 0.000 1.008 220 E CA 1.810 58.188 56.400 -0.037 0.000 0.810 220 E CB -0.441 29.258 29.700 -0.001 0.000 0.739 220 E HN 0.488 nan 8.360 nan 0.000 0.456 221 V N 0.932 120.708 119.914 -0.230 0.000 2.343 221 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 221 V C 2.405 178.513 176.094 0.023 0.000 1.051 221 V CA 2.033 64.227 62.300 -0.175 0.000 1.036 221 V CB -0.947 30.617 31.823 -0.431 0.000 0.654 221 V HN 0.439 nan 8.190 nan 0.000 0.451 222 G N -0.694 108.106 108.800 0.001 0.000 2.432 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 222 G C 1.495 176.435 174.900 0.066 0.000 1.135 222 G CA 0.665 45.804 45.100 0.065 0.000 0.767 222 G HN 0.470 nan 8.290 nan 0.000 0.550 223 E N 0.288 120.503 120.200 0.025 0.000 2.076 223 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 223 E C 2.330 178.903 176.600 -0.046 0.000 0.979 223 E CA 0.718 57.124 56.400 0.011 0.000 0.807 223 E CB -0.329 29.380 29.700 0.014 0.000 0.761 223 E HN 0.409 nan 8.360 nan 0.000 0.454 224 E N -0.189 119.949 120.200 -0.103 0.000 2.160 224 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 224 E C 0.925 177.264 176.600 -0.436 0.000 0.991 224 E CA 1.163 57.395 56.400 -0.280 0.000 0.810 224 E CB -0.172 29.301 29.700 -0.378 0.000 0.742 224 E HN 0.356 nan 8.360 nan 0.000 0.466 225 Y N -0.401 119.865 120.300 -0.056 0.000 2.467 225 Y HA 0.320 4.870 4.550 -0.000 0.000 0.250 225 Y C -0.072 175.813 175.900 -0.024 0.000 1.155 225 Y CA -0.201 57.861 58.100 -0.063 0.000 1.249 225 Y CB 0.532 38.928 38.460 -0.107 0.000 1.146 225 Y HN -0.201 nan 8.280 nan 0.000 0.524 226 K N 1.147 121.597 120.400 0.084 0.000 3.393 226 K HA -0.189 4.131 4.320 -0.000 0.000 0.272 226 K C -0.900 175.764 176.600 0.107 0.000 1.004 226 K CA 0.187 56.517 56.287 0.071 0.000 0.764 226 K CB -1.785 30.739 32.500 0.039 0.000 1.373 226 K HN 0.329 nan 8.250 nan 0.000 0.458 227 L N 1.024 122.321 121.223 0.123 0.000 2.399 227 L HA 0.225 4.565 4.340 -0.000 0.000 0.265 227 L C 1.276 178.215 176.870 0.115 0.000 1.089 227 L CA -0.976 53.938 54.840 0.124 0.000 0.802 227 L CB 0.704 42.843 42.059 0.133 0.000 1.180 227 L HN 0.146 nan 8.230 nan 0.000 0.454 228 Q N 0.944 120.810 119.800 0.109 0.000 2.454 228 Q HA 0.037 4.376 4.340 -0.000 0.000 0.247 228 Q C 0.407 176.485 176.000 0.130 0.000 1.028 228 Q CA -0.060 55.811 55.803 0.114 0.000 0.910 228 Q CB 0.456 29.250 28.738 0.093 0.000 1.276 228 Q HN 0.459 nan 8.270 nan 0.000 0.489 229 N N 1.223 120.016 118.700 0.156 0.000 2.396 229 N HA -0.147 4.593 4.740 -0.000 0.000 0.180 229 N C 1.384 177.038 175.510 0.239 0.000 1.028 229 N CA 0.660 53.829 53.050 0.199 0.000 0.893 229 N CB 0.138 38.764 38.487 0.232 0.000 0.967 229 N HN 0.542 nan 8.380 nan 0.000 0.440 230 E N 0.739 121.027 120.200 0.146 0.000 2.051 230 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 230 E C 1.522 178.190 176.600 0.114 0.000 0.991 230 E CA 1.501 57.964 56.400 0.106 0.000 0.799 230 E CB -0.519 29.217 29.700 0.059 0.000 0.748 230 E HN 0.154 nan 8.360 nan 0.000 0.449 231 T N 1.817 116.433 114.554 0.104 0.000 2.653 231 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 231 T C 1.728 176.440 174.700 0.019 0.000 1.035 231 T CA 1.399 63.545 62.100 0.076 0.000 1.154 231 T CB -0.430 68.497 68.868 0.098 0.000 0.862 231 T HN 0.188 nan 8.240 nan 0.000 0.441 232 L N 0.034 121.280 121.223 0.039 0.000 2.017 232 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 232 L C 2.425 179.236 176.870 -0.098 0.000 1.073 232 L CA 2.097 56.921 54.840 -0.027 0.000 0.745 232 L CB -0.546 41.502 42.059 -0.019 0.000 0.894 232 L HN 0.379 nan 8.230 nan 0.000 0.432 233 H N -0.389 118.641 119.070 -0.067 0.000 2.387 233 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 233 H C 2.235 177.455 175.328 -0.181 0.000 1.099 233 H CA 2.017 58.012 56.048 -0.089 0.000 1.315 233 H CB -0.067 29.661 29.762 -0.056 0.000 1.380 233 H HN 0.278 nan 8.280 nan 0.000 0.513 234 L N -0.578 120.554 121.223 -0.151 0.000 2.023 234 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 234 L C 2.786 179.073 176.870 -0.972 0.000 1.073 234 L CA 0.895 55.418 54.840 -0.528 0.000 0.745 234 L CB -0.605 41.171 42.059 -0.472 0.000 0.900 234 L HN 0.316 nan 8.230 nan 0.000 0.435 235 A N -0.120 122.334 122.820 -0.610 0.000 1.927 235 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 235 A C 2.335 179.760 177.584 -0.264 0.000 1.185 235 A CA 2.401 54.195 52.037 -0.405 0.000 0.639 235 A CB -1.075 17.835 19.000 -0.150 0.000 0.820 235 A HN 0.228 nan 8.150 nan 0.000 0.451 236 V N 1.130 120.921 119.914 -0.204 0.000 2.307 236 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 236 V C 2.543 178.598 176.094 -0.065 0.000 1.045 236 V CA 2.069 64.312 62.300 -0.095 0.000 1.024 236 V CB -1.024 30.742 31.823 -0.094 0.000 0.651 236 V HN 0.799 nan 8.190 nan 0.000 0.449 237 N N 0.055 118.677 118.700 -0.131 0.000 2.094 237 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 237 N C 1.941 177.494 175.510 0.071 0.000 1.023 237 N CA 2.089 55.112 53.050 -0.044 0.000 0.857 237 N CB -0.228 38.221 38.487 -0.064 0.000 1.013 237 N HN 0.521 nan 8.380 nan 0.000 0.426 238 Y N 1.121 121.406 120.300 -0.026 0.000 2.224 238 Y HA -0.017 4.533 4.550 -0.000 0.000 0.289 238 Y C 2.470 178.368 175.900 -0.005 0.000 1.146 238 Y CA 0.268 58.346 58.100 -0.036 0.000 1.182 238 Y CB -0.763 37.649 38.460 -0.080 0.000 0.983 238 Y HN 0.076 nan 8.280 nan 0.000 0.524 239 I N -0.270 120.381 120.570 0.135 0.000 2.286 239 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 239 I C 1.880 178.042 176.117 0.076 0.000 1.104 239 I CA 1.335 62.692 61.300 0.094 0.000 1.397 239 I CB -0.259 37.784 38.000 0.072 0.000 1.072 239 I HN 0.066 nan 8.210 nan 0.000 0.417 240 D N 0.741 121.180 120.400 0.064 0.000 2.117 240 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 240 D C 2.357 178.555 176.300 -0.169 0.000 0.982 240 D CA 1.113 55.111 54.000 -0.004 0.000 0.828 240 D CB -0.122 40.770 40.800 0.154 0.000 0.967 240 D HN 0.222 nan 8.370 nan 0.000 0.464 241 R N -0.449 120.039 120.500 -0.021 0.000 2.075 241 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 241 R C 2.249 178.512 176.300 -0.061 0.000 1.126 241 R CA 0.689 56.769 56.100 -0.033 0.000 0.963 241 R CB -0.440 29.884 30.300 0.041 0.000 0.858 241 R HN 0.150 nan 8.270 nan 0.000 0.435 242 F N 1.178 121.047 119.950 -0.135 0.000 2.095 242 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 242 F C 1.684 177.362 175.800 -0.204 0.000 1.104 242 F CA 1.479 59.395 58.000 -0.140 0.000 1.232 242 F CB 0.002 38.942 39.000 -0.099 0.000 0.987 242 F HN -0.076 nan 8.300 nan 0.000 0.475 243 L N -0.832 120.304 121.223 -0.145 0.000 2.478 243 L HA -0.095 4.245 4.340 -0.000 0.000 0.223 243 L C 2.204 178.694 176.870 -0.633 0.000 1.140 243 L CA 0.493 55.123 54.840 -0.349 0.000 0.842 243 L CB -0.629 41.224 42.059 -0.344 0.000 0.953 243 L HN 0.043 nan 8.230 nan 0.000 0.452 244 S N -0.404 114.920 115.700 -0.628 0.000 2.447 244 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 244 S C 1.880 176.352 174.600 -0.213 0.000 1.006 244 S CA 1.478 59.465 58.200 -0.356 0.000 0.957 244 S CB 0.008 63.079 63.200 -0.215 0.000 0.773 244 S HN 0.644 nan 8.310 nan 0.000 0.507 245 S N -1.096 114.437 115.700 -0.279 0.000 2.687 245 S HA 0.391 4.861 4.470 -0.000 0.000 0.247 245 S C 0.145 174.568 174.600 -0.295 0.000 1.050 245 S CA -0.489 57.566 58.200 -0.242 0.000 1.063 245 S CB 0.267 63.335 63.200 -0.220 0.000 1.039 245 S HN 0.098 nan 8.310 nan 0.000 0.580 246 M N 2.819 122.173 119.600 -0.410 0.000 2.181 246 M HA 0.508 4.988 4.480 -0.000 0.000 0.323 246 M C -0.692 175.499 176.300 -0.182 0.000 1.004 246 M CA -0.350 54.710 55.300 -0.401 0.000 0.941 246 M CB 1.146 33.215 32.600 -0.884 0.000 1.579 246 M HN 0.023 nan 8.290 nan 0.000 0.427 247 S N 2.259 117.905 115.700 -0.090 0.000 2.549 247 S HA 0.482 4.952 4.470 -0.000 0.000 0.283 247 S C 0.118 174.735 174.600 0.028 0.000 1.320 247 S CA -0.571 57.621 58.200 -0.013 0.000 1.058 247 S CB 0.604 63.801 63.200 -0.005 0.000 0.882 247 S HN 0.511 nan 8.310 nan 0.000 0.498 248 V N 4.320 124.273 119.914 0.065 0.000 2.638 248 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 248 V C -0.100 176.035 176.094 0.070 0.000 1.052 248 V CA -0.806 61.549 62.300 0.092 0.000 0.885 248 V CB 1.771 33.682 31.823 0.147 0.000 0.999 248 V HN 0.755 nan 8.190 nan 0.000 0.424 249 L N 4.934 126.192 121.223 0.059 0.000 2.426 249 L HA 0.291 4.630 4.340 -0.000 0.000 0.271 249 L C 2.098 178.999 176.870 0.053 0.000 1.169 249 L CA -0.135 54.734 54.840 0.049 0.000 0.836 249 L CB 0.704 42.788 42.059 0.043 0.000 1.112 249 L HN 0.857 nan 8.230 nan 0.000 0.465 250 R N 2.436 122.963 120.500 0.045 0.000 2.140 250 R HA -0.194 4.146 4.340 -0.000 0.000 0.250 250 R C 1.440 177.767 176.300 0.044 0.000 1.150 250 R CA 1.860 57.984 56.100 0.041 0.000 0.966 250 R CB -0.873 29.444 30.300 0.027 0.000 0.869 250 R HN 0.821 nan 8.270 nan 0.000 0.445 251 G N 0.303 109.132 108.800 0.048 0.000 2.776 251 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.209 251 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.209 251 G C 1.098 176.081 174.900 0.140 0.000 1.145 251 G CA 0.028 45.168 45.100 0.067 0.000 0.791 251 G HN 0.176 nan 8.290 nan 0.000 0.530 252 K N -0.398 120.064 120.400 0.103 0.000 2.373 252 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 252 K C 1.873 178.482 176.600 0.015 0.000 1.054 252 K CA -0.385 55.944 56.287 0.070 0.000 1.065 252 K CB 0.278 32.798 32.500 0.033 0.000 0.886 252 K HN 0.297 nan 8.250 nan 0.000 0.546 253 L N 2.140 123.393 121.223 0.049 0.000 2.042 253 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 253 L C 2.377 179.256 176.870 0.015 0.000 1.076 253 L CA 1.972 56.834 54.840 0.037 0.000 0.749 253 L CB -0.345 41.749 42.059 0.059 0.000 0.893 253 L HN 0.229 nan 8.230 nan 0.000 0.432 254 Q N -1.224 118.600 119.800 0.039 0.000 2.291 254 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 254 Q C 2.123 178.125 176.000 0.003 0.000 0.970 254 Q CA 1.382 57.201 55.803 0.026 0.000 0.876 254 Q CB -0.125 28.559 28.738 -0.091 0.000 0.935 254 Q HN 0.527 nan 8.270 nan 0.000 0.455 255 L N -0.071 120.993 121.223 -0.265 0.000 2.027 255 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 255 L C 2.168 178.831 176.870 -0.344 0.000 1.074 255 L CA 1.392 55.839 54.840 -0.654 0.000 0.745 255 L CB -0.793 40.666 42.059 -0.999 0.000 0.898 255 L HN 0.074 nan 8.230 nan 0.000 0.433 256 V N 0.281 120.026 119.914 -0.283 0.000 2.252 256 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 256 V C 2.627 178.595 176.094 -0.209 0.000 1.056 256 V CA 2.037 64.133 62.300 -0.340 0.000 1.022 256 V CB -1.777 29.858 31.823 -0.312 0.000 0.641 256 V HN 0.629 nan 8.190 nan 0.000 0.445 257 G N -0.779 107.988 108.800 -0.055 0.000 2.440 257 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 257 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 257 G C 1.681 176.640 174.900 0.099 0.000 1.154 257 G CA 1.629 46.771 45.100 0.071 0.000 0.767 257 G HN 0.487 nan 8.290 nan 0.000 0.552 258 T N 1.603 116.240 114.554 0.138 0.000 2.746 258 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 258 T C 2.813 177.426 174.700 -0.146 0.000 1.039 258 T CA 1.566 63.744 62.100 0.130 0.000 1.142 258 T CB -0.375 68.639 68.868 0.244 0.000 0.866 258 T HN 0.383 nan 8.240 nan 0.000 0.444 259 A N 1.387 124.099 122.820 -0.179 0.000 1.933 259 A HA 0.193 4.512 4.320 -0.000 0.000 0.218 259 A C 2.642 180.096 177.584 -0.216 0.000 1.175 259 A CA 1.764 53.657 52.037 -0.240 0.000 0.628 259 A CB -1.073 17.773 19.000 -0.258 0.000 0.814 259 A HN 0.501 nan 8.150 nan 0.000 0.444 260 A N -0.972 121.759 122.820 -0.149 0.000 1.877 260 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 260 A C 2.184 179.760 177.584 -0.013 0.000 1.186 260 A CA 2.241 54.274 52.037 -0.006 0.000 0.620 260 A CB -0.497 18.518 19.000 0.025 0.000 0.822 260 A HN 0.512 nan 8.150 nan 0.000 0.443 261 M N -0.795 118.732 119.600 -0.122 0.000 2.159 261 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 261 M C 1.894 177.980 176.300 -0.358 0.000 1.063 261 M CA 1.563 56.762 55.300 -0.168 0.000 1.110 261 M CB -0.536 31.996 32.600 -0.113 0.000 1.374 261 M HN 0.414 nan 8.290 nan 0.000 0.411 262 L N -0.460 120.345 121.223 -0.696 0.000 2.046 262 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 262 L C 1.964 178.686 176.870 -0.248 0.000 1.077 262 L CA 1.806 56.174 54.840 -0.787 0.000 0.747 262 L CB -0.614 40.947 42.059 -0.831 0.000 0.896 262 L HN 0.379 nan 8.230 nan 0.000 0.432 263 L N -0.501 120.639 121.223 -0.139 0.000 2.056 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 263 L C 2.708 179.677 176.870 0.166 0.000 1.078 263 L CA 1.149 55.980 54.840 -0.015 0.000 0.749 263 L CB -0.900 41.099 42.059 -0.101 0.000 0.901 263 L HN 0.392 nan 8.230 nan 0.000 0.433 264 A N -0.689 122.275 122.820 0.240 0.000 1.898 264 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 264 A C 2.500 180.207 177.584 0.204 0.000 1.181 264 A CA 1.947 54.140 52.037 0.259 0.000 0.620 264 A CB -0.579 18.441 19.000 0.032 0.000 0.819 264 A HN 0.370 nan 8.150 nan 0.000 0.442 265 S N -0.015 115.763 115.700 0.129 0.000 2.359 265 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 265 S C 1.946 176.632 174.600 0.143 0.000 1.035 265 S CA 1.714 60.006 58.200 0.152 0.000 1.018 265 S CB -0.277 63.056 63.200 0.222 0.000 0.876 265 S HN 0.622 nan 8.310 nan 0.000 0.448 266 K N -0.003 120.475 120.400 0.131 0.000 2.097 266 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 266 K C 1.867 178.555 176.600 0.147 0.000 1.049 266 K CA 1.300 57.658 56.287 0.118 0.000 0.933 266 K CB -0.276 32.280 32.500 0.092 0.000 0.717 266 K HN 0.344 nan 8.250 nan 0.000 0.442 267 F N 1.669 121.658 119.950 0.066 0.000 2.128 267 F HA -0.170 4.357 4.527 -0.000 0.000 0.295 267 F C 2.295 178.125 175.800 0.051 0.000 1.100 267 F CA 1.587 59.632 58.000 0.074 0.000 1.260 267 F CB 0.174 39.250 39.000 0.126 0.000 1.009 267 F HN -0.068 nan 8.300 nan 0.000 0.476 268 E N 0.011 120.278 120.200 0.113 0.000 2.244 268 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 268 E C 0.301 176.893 176.600 -0.014 0.000 0.939 268 E CA 0.176 56.599 56.400 0.039 0.000 0.884 268 E CB -0.126 29.692 29.700 0.196 0.000 0.850 268 E HN 0.183 nan 8.360 nan 0.000 0.481 269 E N 0.727 120.941 120.200 0.024 0.000 2.373 269 E HA 0.049 4.399 4.350 -0.000 0.000 0.267 269 E C 1.312 177.860 176.600 -0.086 0.000 1.032 269 E CA -0.005 56.394 56.400 -0.001 0.000 0.889 269 E CB 1.009 30.745 29.700 0.060 0.000 0.984 269 E HN 0.234 nan 8.360 nan 0.000 0.425 270 I N 1.256 121.722 120.570 -0.174 0.000 2.133 270 I HA -0.252 3.917 4.170 -0.000 0.000 0.238 270 I C 0.381 176.216 176.117 -0.469 0.000 1.074 270 I CA 1.321 62.386 61.300 -0.391 0.000 1.342 270 I CB -0.093 37.561 38.000 -0.576 0.000 1.053 270 I HN 0.377 nan 8.210 nan 0.000 0.404 271 Y N 2.233 122.543 120.300 0.017 0.000 2.721 271 Y HA 0.367 4.917 4.550 -0.000 0.000 0.328 271 Y C -2.230 173.686 175.900 0.027 0.000 1.003 271 Y CA -3.774 54.336 58.100 0.018 0.000 1.275 271 Y CB -0.503 37.964 38.460 0.013 0.000 1.097 271 Y HN 0.011 nan 8.280 nan 0.000 0.514 272 P HA 0.178 nan 4.420 nan 0.000 0.276 272 P C -2.518 174.837 177.300 0.090 0.000 1.230 272 P CA -1.329 61.853 63.100 0.138 0.000 0.776 272 P CB 0.725 32.512 31.700 0.145 0.000 0.888 273 P HA 0.015 nan 4.420 nan 0.000 0.266 273 P C 0.099 177.343 177.300 -0.094 0.000 1.193 273 P CA 0.260 63.191 63.100 -0.281 0.000 0.770 273 P CB 0.345 31.421 31.700 -1.040 0.000 0.836 274 E N 0.824 120.967 120.200 -0.095 0.000 2.418 274 E HA 0.003 4.352 4.350 -0.000 0.000 0.261 274 E C 1.009 177.669 176.600 0.100 0.000 1.070 274 E CA -0.578 55.833 56.400 0.019 0.000 0.931 274 E CB 0.323 30.022 29.700 -0.001 0.000 0.954 274 E HN 0.088 nan 8.360 nan 0.000 0.439 275 V N 2.073 122.092 119.914 0.176 0.000 2.282 275 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 275 V C 2.326 178.534 176.094 0.190 0.000 1.057 275 V CA 2.535 64.974 62.300 0.232 0.000 1.032 275 V CB -1.061 30.843 31.823 0.135 0.000 0.645 275 V HN 0.891 nan 8.190 nan 0.000 0.447 276 A N -0.131 122.757 122.820 0.114 0.000 1.927 276 A HA -0.281 4.038 4.320 -0.000 0.000 0.220 276 A C 2.174 179.833 177.584 0.125 0.000 1.185 276 A CA 2.118 54.219 52.037 0.108 0.000 0.639 276 A CB -0.468 18.573 19.000 0.068 0.000 0.820 276 A HN 0.624 nan 8.150 nan 0.000 0.451 277 E N -1.276 118.940 120.200 0.027 0.000 2.274 277 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 277 E C 1.528 178.096 176.600 -0.054 0.000 0.996 277 E CA 0.715 57.092 56.400 -0.039 0.000 0.840 277 E CB -0.296 29.249 29.700 -0.258 0.000 0.772 277 E HN 0.732 nan 8.360 nan 0.000 0.491 278 F N 0.403 120.381 119.950 0.048 0.000 2.367 278 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 278 F C 2.303 178.218 175.800 0.192 0.000 1.094 278 F CA 0.321 58.371 58.000 0.083 0.000 1.409 278 F CB -0.308 38.703 39.000 0.019 0.000 1.064 278 F HN -0.171 nan 8.300 nan 0.000 0.528 279 V N -0.784 119.330 119.914 0.334 0.000 2.307 279 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 279 V C 2.130 178.386 176.094 0.271 0.000 1.045 279 V CA 1.835 64.303 62.300 0.280 0.000 1.024 279 V CB -0.978 30.971 31.823 0.211 0.000 0.651 279 V HN 0.396 nan 8.190 nan 0.000 0.449 280 Y N 2.080 122.474 120.300 0.157 0.000 2.081 280 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 280 Y C 2.237 178.255 175.900 0.195 0.000 1.163 280 Y CA 2.510 60.696 58.100 0.144 0.000 1.135 280 Y CB -0.323 38.206 38.460 0.115 0.000 0.970 280 Y HN 0.382 nan 8.280 nan 0.000 0.498 281 I N -0.803 120.002 120.570 0.392 0.000 2.756 281 I HA -0.122 4.047 4.170 -0.000 0.000 0.262 281 I C 2.068 178.468 176.117 0.473 0.000 1.225 281 I CA 1.699 63.236 61.300 0.396 0.000 1.472 281 I CB -1.359 36.935 38.000 0.490 0.000 1.094 281 I HN 0.331 nan 8.210 nan 0.000 0.454 282 T N -3.202 111.576 114.554 0.372 0.000 3.129 282 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 282 T C 0.531 175.215 174.700 -0.027 0.000 1.117 282 T CA 0.192 62.406 62.100 0.190 0.000 1.034 282 T CB -0.590 68.424 68.868 0.243 0.000 0.968 282 T HN 0.426 nan 8.240 nan 0.000 0.526 283 D N 2.268 122.628 120.400 -0.065 0.000 2.775 283 D HA -0.125 4.515 4.640 -0.000 0.000 0.235 283 D C -0.459 175.770 176.300 -0.117 0.000 1.120 283 D CA 1.118 55.028 54.000 -0.149 0.000 0.708 283 D CB -1.799 38.917 40.800 -0.139 0.000 1.084 283 D HN 0.638 nan 8.370 nan 0.000 0.434 284 D N -2.274 118.086 120.400 -0.067 0.000 2.751 284 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 284 D C 1.079 177.306 176.300 -0.122 0.000 1.149 284 D CA 1.430 55.404 54.000 -0.043 0.000 0.682 284 D CB -1.819 38.968 40.800 -0.021 0.000 1.068 284 D HN 0.390 nan 8.370 nan 0.000 0.429 285 T N -1.454 112.955 114.554 -0.243 0.000 2.904 285 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 285 T C 0.577 174.908 174.700 -0.616 0.000 1.059 285 T CA 1.082 62.870 62.100 -0.521 0.000 1.137 285 T CB 0.072 68.449 68.868 -0.817 0.000 0.879 285 T HN 0.282 nan 8.240 nan 0.000 0.467 286 Y N 0.843 121.151 120.300 0.015 0.000 2.536 286 Y HA 0.473 5.023 4.550 -0.000 0.000 0.347 286 Y C 0.615 176.537 175.900 0.038 0.000 1.000 286 Y CA -2.081 56.032 58.100 0.023 0.000 1.051 286 Y CB 0.873 39.350 38.460 0.028 0.000 1.259 286 Y HN -0.107 nan 8.280 nan 0.000 0.468 287 T N -2.282 112.392 114.554 0.199 0.000 2.882 287 T HA 0.205 4.555 4.350 -0.000 0.000 0.287 287 T C 1.184 175.962 174.700 0.130 0.000 1.014 287 T CA -0.724 61.455 62.100 0.132 0.000 1.049 287 T CB 1.238 70.161 68.868 0.092 0.000 1.001 287 T HN 0.798 nan 8.240 nan 0.000 0.525 288 K N 0.899 121.363 120.400 0.107 0.000 2.089 288 K HA -0.208 4.111 4.320 -0.000 0.000 0.210 288 K C 2.187 178.826 176.600 0.065 0.000 1.048 288 K CA 1.718 58.059 56.287 0.090 0.000 0.926 288 K CB -0.152 32.396 32.500 0.080 0.000 0.714 288 K HN 0.643 nan 8.250 nan 0.000 0.448 289 K N 0.137 120.572 120.400 0.059 0.000 2.057 289 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 289 K C 2.342 178.962 176.600 0.033 0.000 1.050 289 K CA 1.623 57.937 56.287 0.043 0.000 0.935 289 K CB 0.005 32.531 32.500 0.042 0.000 0.715 289 K HN 0.236 nan 8.250 nan 0.000 0.439 290 Q N 0.156 119.982 119.800 0.043 0.000 2.061 290 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 290 Q C 2.114 178.091 176.000 -0.037 0.000 0.984 290 Q CA 1.650 57.463 55.803 0.017 0.000 0.846 290 Q CB -0.100 28.677 28.738 0.064 0.000 0.902 290 Q HN 0.123 nan 8.270 nan 0.000 0.421 291 V N 1.223 121.128 119.914 -0.015 0.000 2.287 291 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 291 V C 2.243 178.303 176.094 -0.056 0.000 1.053 291 V CA 1.692 63.964 62.300 -0.047 0.000 1.027 291 V CB -0.589 31.250 31.823 0.027 0.000 0.646 291 V HN 0.356 nan 8.190 nan 0.000 0.447 292 L N -0.743 120.469 121.223 -0.019 0.000 2.056 292 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 292 L C 2.792 179.657 176.870 -0.009 0.000 1.078 292 L CA 1.624 56.453 54.840 -0.019 0.000 0.749 292 L CB -0.636 41.425 42.059 0.003 0.000 0.901 292 L HN 0.227 nan 8.230 nan 0.000 0.433 293 R N -0.775 119.728 120.500 0.006 0.000 2.096 293 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 293 R C 2.228 178.526 176.300 -0.004 0.000 1.127 293 R CA 1.333 57.448 56.100 0.025 0.000 0.968 293 R CB -0.325 29.987 30.300 0.020 0.000 0.861 293 R HN 0.200 nan 8.270 nan 0.000 0.440 294 M N 1.345 120.905 119.600 -0.066 0.000 2.117 294 M HA -0.169 4.310 4.480 -0.000 0.000 0.262 294 M C 1.962 178.174 176.300 -0.147 0.000 1.065 294 M CA 1.648 56.867 55.300 -0.135 0.000 1.114 294 M CB -0.343 32.126 32.600 -0.219 0.000 1.361 294 M HN 0.087 nan 8.290 nan 0.000 0.408 295 E N -1.548 118.580 120.200 -0.121 0.000 2.058 295 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 295 E C 2.085 178.636 176.600 -0.082 0.000 0.997 295 E CA 1.493 57.812 56.400 -0.137 0.000 0.801 295 E CB -0.329 29.292 29.700 -0.131 0.000 0.746 295 E HN 0.598 nan 8.360 nan 0.000 0.450 296 H N 0.364 119.362 119.070 -0.119 0.000 2.353 296 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 296 H C 2.100 177.372 175.328 -0.093 0.000 1.090 296 H CA 1.472 57.462 56.048 -0.097 0.000 1.327 296 H CB -0.295 29.442 29.762 -0.042 0.000 1.383 296 H HN 0.255 nan 8.280 nan 0.000 0.508 297 L N 0.095 121.345 121.223 0.045 0.000 2.046 297 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 297 L C 2.475 179.397 176.870 0.087 0.000 1.077 297 L CA 1.198 56.060 54.840 0.036 0.000 0.747 297 L CB -0.779 41.325 42.059 0.075 0.000 0.896 297 L HN 0.077 nan 8.230 nan 0.000 0.432 298 V N -0.324 119.574 119.914 -0.026 0.000 2.343 298 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 298 V C 2.581 178.602 176.094 -0.122 0.000 1.051 298 V CA 1.976 64.243 62.300 -0.055 0.000 1.036 298 V CB -0.674 30.975 31.823 -0.290 0.000 0.654 298 V HN 0.439 nan 8.190 nan 0.000 0.451 299 L N -0.459 120.628 121.223 -0.226 0.000 2.042 299 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 299 L C 2.607 179.342 176.870 -0.226 0.000 1.076 299 L CA 1.864 56.454 54.840 -0.417 0.000 0.749 299 L CB -0.631 41.051 42.059 -0.628 0.000 0.893 299 L HN 0.300 nan 8.230 nan 0.000 0.432 300 K N -0.535 119.818 120.400 -0.079 0.000 2.025 300 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 300 K C 2.041 178.622 176.600 -0.031 0.000 1.049 300 K CA 1.117 57.382 56.287 -0.036 0.000 0.933 300 K CB -0.269 32.192 32.500 -0.065 0.000 0.714 300 K HN 0.072 nan 8.250 nan 0.000 0.438 301 V N 1.988 121.897 119.914 -0.008 0.000 2.392 301 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 301 V C 1.984 178.052 176.094 -0.044 0.000 1.059 301 V CA 1.586 63.864 62.300 -0.037 0.000 1.051 301 V CB -0.424 31.365 31.823 -0.056 0.000 0.658 301 V HN 0.292 nan 8.190 nan 0.000 0.455 302 L N 0.532 121.722 121.223 -0.056 0.000 2.591 302 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 302 L C 1.449 178.287 176.870 -0.052 0.000 1.133 302 L CA 0.774 55.564 54.840 -0.083 0.000 0.880 302 L CB -0.876 41.069 42.059 -0.190 0.000 1.033 302 L HN 0.657 nan 8.230 nan 0.000 0.450 303 T N -3.551 110.992 114.554 -0.019 0.000 3.799 303 T HA -0.351 3.999 4.350 -0.000 0.000 0.358 303 T C 0.472 175.279 174.700 0.179 0.000 0.759 303 T CA 0.738 62.881 62.100 0.070 0.000 1.869 303 T CB -2.542 66.359 68.868 0.055 0.000 1.837 303 T HN 0.353 nan 8.240 nan 0.000 0.762 304 F N -0.723 119.190 119.950 -0.063 0.000 2.953 304 F HA -0.151 4.376 4.527 -0.000 0.000 0.292 304 F C 0.504 176.250 175.800 -0.092 0.000 0.747 304 F CA 1.175 59.129 58.000 -0.076 0.000 1.222 304 F CB -1.387 37.597 39.000 -0.027 0.000 1.457 304 F HN 0.534 nan 8.300 nan 0.000 0.383 305 D N 2.011 122.430 120.400 0.031 0.000 2.558 305 D HA 0.244 4.884 4.640 -0.000 0.000 0.221 305 D C 1.455 177.696 176.300 -0.099 0.000 1.143 305 D CA -0.015 53.985 54.000 0.001 0.000 1.010 305 D CB 0.058 40.863 40.800 0.009 0.000 1.068 305 D HN 0.375 nan 8.370 nan 0.000 0.511 306 L N 0.285 121.414 121.223 -0.157 0.000 2.354 306 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 306 L C 1.688 178.270 176.870 -0.481 0.000 1.091 306 L CA 0.196 54.806 54.840 -0.383 0.000 0.828 306 L CB 0.045 41.803 42.059 -0.502 0.000 0.973 306 L HN 0.130 nan 8.230 nan 0.000 0.461 307 A N 1.414 124.044 122.820 -0.317 0.000 3.004 307 A HA 0.456 4.776 4.320 -0.000 0.000 0.252 307 A C 0.823 178.382 177.584 -0.042 0.000 1.802 307 A CA -0.062 51.884 52.037 -0.151 0.000 1.424 307 A CB -0.964 18.155 19.000 0.199 0.000 1.005 307 A HN 0.235 nan 8.150 nan 0.000 0.631 308 A N 1.511 124.298 122.820 -0.055 0.000 2.401 308 A HA 0.575 4.895 4.320 -0.000 0.000 0.259 308 A C -2.416 175.160 177.584 -0.014 0.000 1.103 308 A CA -1.319 50.716 52.037 -0.004 0.000 0.789 308 A CB -0.112 18.913 19.000 0.042 0.000 1.035 308 A HN 0.414 nan 8.150 nan 0.000 0.491 309 P HA 0.245 nan 4.420 nan 0.000 0.268 309 P C 0.073 177.401 177.300 0.046 0.000 1.205 309 P CA 0.279 63.360 63.100 -0.032 0.000 0.771 309 P CB 0.890 32.615 31.700 0.042 0.000 0.858 310 T N -1.806 112.746 114.554 -0.002 0.000 2.907 310 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 310 T C 1.015 175.756 174.700 0.068 0.000 1.066 310 T CA -0.740 61.383 62.100 0.038 0.000 1.012 310 T CB 0.542 69.382 68.868 -0.047 0.000 1.184 310 T HN -0.046 nan 8.240 nan 0.000 0.522 311 V N 1.330 121.266 119.914 0.036 0.000 2.332 311 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 311 V C 2.783 178.754 176.094 -0.206 0.000 1.055 311 V CA 2.445 64.738 62.300 -0.013 0.000 1.038 311 V CB -1.292 30.553 31.823 0.036 0.000 0.651 311 V HN 0.974 nan 8.190 nan 0.000 0.450 312 N N 0.076 118.485 118.700 -0.485 0.000 2.043 312 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 312 N C 1.930 177.238 175.510 -0.337 0.000 1.037 312 N CA 1.890 54.667 53.050 -0.455 0.000 0.851 312 N CB -0.214 37.921 38.487 -0.587 0.000 1.027 312 N HN 0.538 nan 8.380 nan 0.000 0.422 313 Q N -1.243 118.373 119.800 -0.306 0.000 2.112 313 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 313 Q C 1.767 177.481 176.000 -0.478 0.000 0.987 313 Q CA 1.713 57.297 55.803 -0.365 0.000 0.858 313 Q CB -0.242 28.251 28.738 -0.409 0.000 0.905 313 Q HN 0.454 nan 8.270 nan 0.000 0.420 314 F N 0.164 119.894 119.950 -0.366 0.000 2.163 314 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 314 F C 2.066 177.283 175.800 -0.971 0.000 1.094 314 F CA 0.787 58.430 58.000 -0.594 0.000 1.290 314 F CB -0.322 38.368 39.000 -0.516 0.000 1.017 314 F HN 0.020 nan 8.300 nan 0.000 0.483 315 L N -0.702 120.150 121.223 -0.619 0.000 2.042 315 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 315 L C 2.451 178.565 176.870 -1.260 0.000 1.076 315 L CA 1.752 56.074 54.840 -0.865 0.000 0.749 315 L CB -1.029 40.619 42.059 -0.685 0.000 0.893 315 L HN 0.162 nan 8.230 nan 0.000 0.432 316 T N -0.963 113.093 114.554 -0.830 0.000 2.788 316 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 316 T C 1.877 176.410 174.700 -0.279 0.000 1.044 316 T CA 1.347 63.141 62.100 -0.510 0.000 1.139 316 T CB -0.057 68.646 68.868 -0.275 0.000 0.867 316 T HN 0.415 nan 8.240 nan 0.000 0.454 317 Q N -0.621 119.015 119.800 -0.273 0.000 2.123 317 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 317 Q C 2.047 178.096 176.000 0.082 0.000 0.966 317 Q CA 1.122 56.877 55.803 -0.080 0.000 0.845 317 Q CB -0.157 28.570 28.738 -0.018 0.000 0.907 317 Q HN 0.542 nan 8.270 nan 0.000 0.439 318 Y N -0.389 119.778 120.300 -0.221 0.000 2.242 318 Y HA -0.155 4.394 4.550 -0.000 0.000 0.291 318 Y C 2.010 177.699 175.900 -0.352 0.000 1.137 318 Y CA 0.144 58.024 58.100 -0.366 0.000 1.181 318 Y CB -0.764 37.383 38.460 -0.521 0.000 0.989 318 Y HN 0.088 nan 8.280 nan 0.000 0.527 319 F N 0.002 119.832 119.950 -0.199 0.000 2.225 319 F HA -0.247 4.280 4.527 -0.000 0.000 0.302 319 F C 2.156 177.974 175.800 0.030 0.000 1.068 319 F CA 0.582 58.540 58.000 -0.070 0.000 1.327 319 F CB -1.607 37.419 39.000 0.044 0.000 1.043 319 F HN 0.071 nan 8.300 nan 0.000 0.506 320 L N -1.016 120.347 121.223 0.233 0.000 2.450 320 L HA -0.190 4.150 4.340 -0.000 0.000 0.224 320 L C 1.552 178.440 176.870 0.031 0.000 1.149 320 L CA 0.956 55.881 54.840 0.140 0.000 0.816 320 L CB -0.665 41.464 42.059 0.116 0.000 0.932 320 L HN 0.286 nan 8.230 nan 0.000 0.449 321 H N -0.716 118.371 119.070 0.028 0.000 2.505 321 H HA 0.223 4.778 4.556 -0.000 0.000 0.289 321 H C 0.219 175.608 175.328 0.102 0.000 1.052 321 H CA -0.191 55.864 56.048 0.012 0.000 1.156 321 H CB 0.496 30.200 29.762 -0.097 0.000 1.507 321 H HN 0.442 nan 8.280 nan 0.000 0.548 322 Q N 1.199 121.136 119.800 0.227 0.000 2.259 322 Q HA 0.189 4.529 4.340 -0.000 0.000 0.246 322 Q C 0.008 176.079 176.000 0.118 0.000 0.920 322 Q CA -0.183 55.760 55.803 0.233 0.000 0.895 322 Q CB 1.333 30.212 28.738 0.235 0.000 1.220 322 Q HN 0.293 nan 8.270 nan 0.000 0.439 323 Q N 3.204 123.062 119.800 0.097 0.000 2.700 323 Q HA 0.301 4.640 4.340 -0.000 0.000 0.249 323 Q C -2.024 173.998 176.000 0.037 0.000 1.033 323 Q CA -1.292 54.543 55.803 0.053 0.000 0.804 323 Q CB 1.182 29.949 28.738 0.047 0.000 1.164 323 Q HN 0.570 nan 8.270 nan 0.000 0.500 324 P HA 0.438 nan 4.420 nan 0.000 0.328 324 P C -0.577 176.745 177.300 0.038 0.000 1.305 324 P CA -0.573 62.545 63.100 0.030 0.000 0.745 324 P CB 0.564 32.274 31.700 0.015 0.000 1.462 325 A N 0.746 123.585 122.820 0.032 0.000 2.511 325 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 325 A C 0.377 177.953 177.584 -0.013 0.000 1.069 325 A CA 0.050 52.101 52.037 0.024 0.000 0.763 325 A CB -0.848 18.165 19.000 0.020 0.000 1.001 325 A HN 0.597 nan 8.150 nan 0.000 0.498 326 N N 1.732 120.409 118.700 -0.039 0.000 2.549 326 N HA 0.161 4.901 4.740 -0.000 0.000 0.281 326 N C 0.349 175.768 175.510 -0.153 0.000 1.084 326 N CA -0.536 52.466 53.050 -0.081 0.000 0.862 326 N CB 1.189 39.642 38.487 -0.057 0.000 1.333 326 N HN 0.481 nan 8.380 nan 0.000 0.523 327 C N 2.605 121.779 119.300 -0.210 0.000 2.419 327 C HA -0.002 4.458 4.460 -0.000 0.000 0.281 327 C C 2.331 177.109 174.990 -0.352 0.000 1.336 327 C CA 0.398 59.221 59.018 -0.325 0.000 1.770 327 C CB -0.302 27.118 27.740 -0.534 0.000 1.929 327 C HN 0.670 nan 8.230 nan 0.000 0.509 328 K N 0.726 120.962 120.400 -0.274 0.000 2.025 328 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 328 K C 2.037 178.600 176.600 -0.061 0.000 1.049 328 K CA 1.074 57.282 56.287 -0.132 0.000 0.933 328 K CB -0.450 31.998 32.500 -0.087 0.000 0.714 328 K HN 0.371 nan 8.250 nan 0.000 0.438 329 V N 2.215 122.075 119.914 -0.089 0.000 2.282 329 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 329 V C 2.120 178.168 176.094 -0.076 0.000 1.057 329 V CA 1.876 64.132 62.300 -0.073 0.000 1.032 329 V CB -0.505 31.267 31.823 -0.085 0.000 0.645 329 V HN 0.375 nan 8.190 nan 0.000 0.447 330 E N 0.060 120.103 120.200 -0.262 0.000 2.051 330 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 330 E C 2.403 178.996 176.600 -0.012 0.000 0.991 330 E CA 1.678 57.727 56.400 -0.584 0.000 0.799 330 E CB -0.238 28.965 29.700 -0.828 0.000 0.748 330 E HN 0.550 nan 8.360 nan 0.000 0.449 331 S N 0.979 116.755 115.700 0.127 0.000 2.371 331 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 331 S C 1.920 176.680 174.600 0.266 0.000 1.029 331 S CA 0.457 58.860 58.200 0.338 0.000 0.978 331 S CB -0.173 63.310 63.200 0.472 0.000 0.833 331 S HN 0.105 nan 8.310 nan 0.000 0.466 332 L N 2.234 123.557 121.223 0.167 0.000 2.012 332 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 332 L C 2.407 179.346 176.870 0.116 0.000 1.073 332 L CA 1.903 56.820 54.840 0.129 0.000 0.748 332 L CB -1.129 40.974 42.059 0.074 0.000 0.891 332 L HN 0.256 nan 8.230 nan 0.000 0.431 333 A N -0.798 122.131 122.820 0.182 0.000 1.892 333 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 333 A C 2.244 179.945 177.584 0.194 0.000 1.188 333 A CA 2.359 54.558 52.037 0.270 0.000 0.631 333 A CB -0.590 18.785 19.000 0.625 0.000 0.822 333 A HN 0.490 nan 8.150 nan 0.000 0.447 334 M N -1.677 118.086 119.600 0.271 0.000 2.080 334 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 334 M C 2.196 178.422 176.300 -0.124 0.000 1.068 334 M CA 1.648 57.047 55.300 0.165 0.000 1.109 334 M CB -1.472 31.323 32.600 0.324 0.000 1.342 334 M HN 0.587 nan 8.290 nan 0.000 0.405 335 F N 1.440 121.056 119.950 -0.557 0.000 2.095 335 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 335 F C 2.074 177.552 175.800 -0.537 0.000 1.104 335 F CA 1.619 58.987 58.000 -1.054 0.000 1.232 335 F CB -0.674 37.772 39.000 -0.923 0.000 0.987 335 F HN 0.023 nan 8.300 nan 0.000 0.475 336 L N 0.033 120.909 121.223 -0.578 0.000 2.083 336 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 336 L C 2.816 179.415 176.870 -0.452 0.000 1.083 336 L CA 1.232 55.698 54.840 -0.623 0.000 0.752 336 L CB -1.569 40.257 42.059 -0.389 0.000 0.899 336 L HN 0.378 nan 8.230 nan 0.000 0.433 337 G N -0.511 108.133 108.800 -0.260 0.000 2.422 337 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 337 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 337 G C 1.456 176.268 174.900 -0.146 0.000 1.146 337 G CA 0.438 45.454 45.100 -0.139 0.000 0.769 337 G HN 0.399 nan 8.290 nan 0.000 0.547 338 E N -0.034 120.043 120.200 -0.205 0.000 2.107 338 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 338 E C 2.586 178.991 176.600 -0.325 0.000 0.982 338 E CA 0.164 56.420 56.400 -0.240 0.000 0.809 338 E CB -0.148 29.460 29.700 -0.155 0.000 0.756 338 E HN 0.366 nan 8.360 nan 0.000 0.459 339 L N 1.208 122.149 121.223 -0.469 0.000 2.043 339 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 339 L C 2.771 179.392 176.870 -0.415 0.000 1.075 339 L CA 1.566 56.124 54.840 -0.470 0.000 0.752 339 L CB -0.708 40.985 42.059 -0.610 0.000 0.891 339 L HN 0.226 nan 8.230 nan 0.000 0.432 340 S N -0.023 115.345 115.700 -0.554 0.000 2.442 340 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 340 S C 1.884 176.295 174.600 -0.316 0.000 1.007 340 S CA 0.847 58.558 58.200 -0.816 0.000 0.965 340 S CB -0.631 61.911 63.200 -1.097 0.000 0.773 340 S HN 0.412 nan 8.310 nan 0.000 0.504 341 L N 0.504 121.588 121.223 -0.231 0.000 2.191 341 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 341 L C 2.362 179.204 176.870 -0.047 0.000 1.103 341 L CA 0.694 55.457 54.840 -0.128 0.000 0.769 341 L CB -0.561 41.370 42.059 -0.213 0.000 0.908 341 L HN 0.334 nan 8.230 nan 0.000 0.438 342 I N -0.667 119.866 120.570 -0.061 0.000 2.439 342 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 342 I C 0.244 176.415 176.117 0.090 0.000 1.139 342 I CA 1.127 62.426 61.300 -0.001 0.000 1.438 342 I CB -0.498 37.447 38.000 -0.092 0.000 1.085 342 I HN 0.182 nan 8.210 nan 0.000 0.427 343 D N 1.144 121.630 120.400 0.143 0.000 2.464 343 D HA 0.370 5.010 4.640 -0.000 0.000 0.243 343 D C 1.116 177.539 176.300 0.204 0.000 1.104 343 D CA -0.026 54.101 54.000 0.211 0.000 0.883 343 D CB 1.889 42.864 40.800 0.292 0.000 1.050 343 D HN -0.018 nan 8.370 nan 0.000 0.524 344 A N 2.285 125.163 122.820 0.097 0.000 1.908 344 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 344 A C 1.034 178.599 177.584 -0.032 0.000 1.181 344 A CA 1.130 53.185 52.037 0.030 0.000 0.627 344 A CB -0.052 18.913 19.000 -0.058 0.000 0.818 344 A HN 0.402 nan 8.150 nan 0.000 0.445 345 D N -0.909 119.460 120.400 -0.051 0.000 2.317 345 D HA 0.371 5.011 4.640 -0.000 0.000 0.234 345 D C -1.905 174.332 176.300 -0.106 0.000 1.112 345 D CA -2.067 51.874 54.000 -0.098 0.000 0.840 345 D CB 1.369 42.113 40.800 -0.094 0.000 1.078 345 D HN 0.107 nan 8.370 nan 0.000 0.486 346 P HA 0.057 nan 4.420 nan 0.000 0.275 346 P C 0.497 177.599 177.300 -0.331 0.000 1.310 346 P CA 0.035 62.937 63.100 -0.330 0.000 0.904 346 P CB 0.140 31.618 31.700 -0.369 0.000 1.381 347 Y N -0.199 120.141 120.300 0.067 0.000 2.439 347 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 347 Y C 2.115 178.057 175.900 0.069 0.000 1.130 347 Y CA 0.459 58.651 58.100 0.152 0.000 1.254 347 Y CB -1.061 37.470 38.460 0.119 0.000 1.000 347 Y HN -0.157 nan 8.280 nan 0.000 0.554 348 L N 0.914 122.186 121.223 0.082 0.000 2.263 348 L HA -0.221 4.118 4.340 -0.000 0.000 0.216 348 L C 2.219 179.059 176.870 -0.050 0.000 1.111 348 L CA 1.667 56.529 54.840 0.036 0.000 0.773 348 L CB -0.737 41.323 42.059 0.000 0.000 0.906 348 L HN 0.321 nan 8.230 nan 0.000 0.439 349 K N -2.339 117.931 120.400 -0.217 0.000 2.444 349 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 349 K C -0.471 175.891 176.600 -0.398 0.000 1.024 349 K CA 0.109 56.179 56.287 -0.361 0.000 1.077 349 K CB 0.088 32.274 32.500 -0.524 0.000 0.833 349 K HN 0.083 nan 8.250 nan 0.000 0.517 350 Y N 1.205 121.503 120.300 -0.004 0.000 2.409 350 Y HA 0.359 4.908 4.550 -0.000 0.000 0.339 350 Y C 0.120 176.013 175.900 -0.011 0.000 1.033 350 Y CA -1.342 56.746 58.100 -0.020 0.000 1.094 350 Y CB 1.294 39.753 38.460 -0.002 0.000 1.210 350 Y HN -0.191 nan 8.280 nan 0.000 0.456 351 L N 4.808 126.100 121.223 0.114 0.000 2.456 351 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 351 L C -1.404 175.468 176.870 0.003 0.000 1.189 351 L CA -1.382 53.479 54.840 0.036 0.000 0.846 351 L CB 0.504 42.554 42.059 -0.015 0.000 1.111 351 L HN 0.478 nan 8.230 nan 0.000 0.475 352 P HA -0.238 nan 4.420 nan 0.000 0.216 352 P C 1.582 178.791 177.300 -0.153 0.000 1.154 352 P CA 1.707 64.823 63.100 0.027 0.000 0.865 352 P CB 0.107 31.921 31.700 0.191 0.000 0.789 353 S N -1.828 113.545 115.700 -0.545 0.000 2.423 353 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 353 S C 1.939 176.467 174.600 -0.120 0.000 1.014 353 S CA 1.240 58.969 58.200 -0.784 0.000 0.965 353 S CB -1.509 61.015 63.200 -1.128 0.000 0.785 353 S HN -0.022 nan 8.310 nan 0.000 0.495 354 V N 1.737 121.525 119.914 -0.209 0.000 2.379 354 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 354 V C 2.413 178.360 176.094 -0.246 0.000 1.035 354 V CA 1.335 63.415 62.300 -0.366 0.000 1.035 354 V CB -0.608 30.988 31.823 -0.379 0.000 0.673 354 V HN 0.448 nan 8.190 nan 0.000 0.457 355 I N 0.765 121.254 120.570 -0.136 0.000 2.208 355 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 355 I C 2.647 178.739 176.117 -0.043 0.000 1.097 355 I CA 1.616 62.856 61.300 -0.100 0.000 1.363 355 I CB -0.533 37.450 38.000 -0.028 0.000 1.051 355 I HN 0.294 nan 8.210 nan 0.000 0.413 356 A N 0.771 123.600 122.820 0.015 0.000 1.933 356 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 356 A C 2.431 180.234 177.584 0.366 0.000 1.175 356 A CA 1.868 53.974 52.037 0.116 0.000 0.628 356 A CB -1.374 17.613 19.000 -0.023 0.000 0.814 356 A HN 0.470 nan 8.150 nan 0.000 0.444 357 G N -0.500 108.488 108.800 0.313 0.000 2.421 357 G HA2 0.016 3.976 3.960 -0.000 0.000 0.216 357 G HA3 0.016 3.976 3.960 -0.000 0.000 0.216 357 G C 1.760 176.570 174.900 -0.150 0.000 1.171 357 G CA 1.384 46.471 45.100 -0.021 0.000 0.775 357 G HN 0.795 nan 8.290 nan 0.000 0.543 358 A N 1.006 123.722 122.820 -0.174 0.000 1.933 358 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 358 A C 2.757 180.368 177.584 0.045 0.000 1.175 358 A CA 2.288 54.254 52.037 -0.118 0.000 0.628 358 A CB -0.631 18.257 19.000 -0.188 0.000 0.814 358 A HN 0.740 nan 8.150 nan 0.000 0.444 359 A N -1.438 121.432 122.820 0.084 0.000 1.898 359 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 359 A C 2.006 179.729 177.584 0.231 0.000 1.183 359 A CA 1.369 53.465 52.037 0.099 0.000 0.622 359 A CB -0.652 18.387 19.000 0.064 0.000 0.824 359 A HN 0.594 nan 8.150 nan 0.000 0.444 360 F N 0.489 120.603 119.950 0.275 0.000 2.134 360 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 360 F C 2.215 178.239 175.800 0.373 0.000 1.097 360 F CA 2.211 60.461 58.000 0.416 0.000 1.264 360 F CB -0.636 38.747 39.000 0.637 0.000 1.001 360 F HN 0.525 nan 8.300 nan 0.000 0.479 361 H N -0.516 118.678 119.070 0.206 0.000 2.326 361 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 361 H C 2.084 177.442 175.328 0.049 0.000 1.081 361 H CA 2.114 58.225 56.048 0.104 0.000 1.334 361 H CB -0.561 29.279 29.762 0.129 0.000 1.385 361 H HN 0.283 nan 8.280 nan 0.000 0.504 362 L N 0.601 121.801 121.223 -0.039 0.000 2.046 362 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 362 L C 2.480 179.339 176.870 -0.018 0.000 1.077 362 L CA 2.030 56.856 54.840 -0.023 0.000 0.747 362 L CB -1.383 40.728 42.059 0.088 0.000 0.896 362 L HN 0.448 nan 8.230 nan 0.000 0.432 363 A N -0.884 121.911 122.820 -0.041 0.000 1.877 363 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 363 A C 2.236 179.753 177.584 -0.111 0.000 1.186 363 A CA 1.865 53.875 52.037 -0.045 0.000 0.620 363 A CB -1.032 17.968 19.000 -0.001 0.000 0.822 363 A HN 0.442 nan 8.150 nan 0.000 0.443 364 L N -1.618 119.456 121.223 -0.249 0.000 2.012 364 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 364 L C 2.328 179.121 176.870 -0.128 0.000 1.073 364 L CA 2.405 57.091 54.840 -0.256 0.000 0.748 364 L CB -1.034 40.783 42.059 -0.403 0.000 0.891 364 L HN 0.538 nan 8.230 nan 0.000 0.431 365 Y N 0.012 120.130 120.300 -0.303 0.000 2.181 365 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 365 Y C 2.507 178.339 175.900 -0.112 0.000 1.146 365 Y CA 2.261 60.217 58.100 -0.240 0.000 1.164 365 Y CB -0.832 37.388 38.460 -0.401 0.000 0.982 365 Y HN 0.222 nan 8.280 nan 0.000 0.515 366 T N -0.579 113.913 114.554 -0.102 0.000 2.720 366 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 366 T C 2.013 176.646 174.700 -0.112 0.000 1.037 366 T CA 1.885 63.935 62.100 -0.083 0.000 1.144 366 T CB -0.632 68.324 68.868 0.148 0.000 0.864 366 T HN 0.205 nan 8.240 nan 0.000 0.444 367 V N 1.232 121.095 119.914 -0.085 0.000 2.500 367 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 367 V C 2.513 178.553 176.094 -0.090 0.000 1.039 367 V CA 1.800 64.059 62.300 -0.069 0.000 1.053 367 V CB -0.317 31.475 31.823 -0.052 0.000 0.695 367 V HN 0.692 nan 8.190 nan 0.000 0.463 368 T N -3.782 110.710 114.554 -0.103 0.000 3.043 368 T HA 0.364 4.714 4.350 -0.000 0.000 0.272 368 T C 1.511 176.161 174.700 -0.084 0.000 0.990 368 T CA 0.847 62.900 62.100 -0.079 0.000 0.897 368 T CB 0.824 69.663 68.868 -0.049 0.000 1.111 368 T HN 0.806 nan 8.240 nan 0.000 0.529 369 G N 1.423 110.124 108.800 -0.165 0.000 2.205 369 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 369 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 369 G C 0.044 175.014 174.900 0.117 0.000 0.977 369 G CA 0.729 45.751 45.100 -0.131 0.000 0.652 369 G HN 0.708 nan 8.290 nan 0.000 0.539 370 Q N 0.246 120.091 119.800 0.075 0.000 2.443 370 Q HA 0.604 4.944 4.340 -0.000 0.000 0.232 370 Q C 0.262 176.366 176.000 0.172 0.000 1.026 370 Q CA 0.383 56.252 55.803 0.110 0.000 0.924 370 Q CB 0.830 29.599 28.738 0.052 0.000 1.256 370 Q HN 0.321 nan 8.270 nan 0.000 0.519 371 S N 0.097 115.917 115.700 0.200 0.000 2.607 371 S HA 0.251 4.721 4.470 -0.000 0.000 0.303 371 S C -1.286 173.548 174.600 0.390 0.000 1.086 371 S CA -0.815 57.598 58.200 0.355 0.000 0.995 371 S CB 0.705 64.097 63.200 0.320 0.000 1.084 371 S HN 0.663 nan 8.310 nan 0.000 0.507 372 W N 4.549 126.086 121.300 0.394 0.000 2.505 372 W HA -0.073 4.586 4.660 -0.000 0.000 0.358 372 W C -2.640 173.956 176.519 0.127 0.000 0.929 372 W CA -0.441 57.025 57.345 0.202 0.000 0.983 372 W CB -0.171 29.307 29.460 0.031 0.000 1.057 372 W HN 0.330 nan 8.180 nan 0.000 0.582 373 P HA -0.035 nan 4.420 nan 0.000 0.274 373 P C 0.402 177.480 177.300 -0.371 0.000 1.231 373 P CA 0.273 63.246 63.100 -0.212 0.000 0.790 373 P CB 0.791 32.420 31.700 -0.118 0.000 0.951 374 E N 1.313 121.411 120.200 -0.170 0.000 2.204 374 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 374 E C 1.422 177.930 176.600 -0.153 0.000 0.989 374 E CA 1.752 58.071 56.400 -0.135 0.000 0.824 374 E CB -0.847 28.825 29.700 -0.047 0.000 0.756 374 E HN 0.326 nan 8.360 nan 0.000 0.477 375 S N 0.002 115.627 115.700 -0.125 0.000 2.474 375 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 375 S C 1.859 176.312 174.600 -0.245 0.000 0.997 375 S CA 0.849 59.016 58.200 -0.055 0.000 0.949 375 S CB -0.370 62.912 63.200 0.137 0.000 0.766 375 S HN 0.365 nan 8.310 nan 0.000 0.517 376 L N 0.321 121.210 121.223 -0.557 0.000 2.477 376 L HA 0.293 4.633 4.340 -0.000 0.000 0.220 376 L C 2.173 178.735 176.870 -0.514 0.000 1.106 376 L CA 0.258 54.568 54.840 -0.884 0.000 0.851 376 L CB -0.296 40.811 42.059 -1.586 0.000 0.994 376 L HN 0.302 nan 8.230 nan 0.000 0.462 377 I N -0.313 120.053 120.570 -0.339 0.000 2.226 377 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 377 I C 2.570 178.647 176.117 -0.067 0.000 1.100 377 I CA 1.345 62.617 61.300 -0.047 0.000 1.374 377 I CB -0.314 37.695 38.000 0.014 0.000 1.057 377 I HN 0.238 nan 8.210 nan 0.000 0.413 378 R N 0.690 121.127 120.500 -0.104 0.000 2.073 378 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 378 R C 2.382 178.629 176.300 -0.089 0.000 1.120 378 R CA 0.957 57.017 56.100 -0.068 0.000 0.967 378 R CB -0.234 30.039 30.300 -0.044 0.000 0.862 378 R HN 0.287 nan 8.270 nan 0.000 0.436 379 K N 0.528 120.829 120.400 -0.165 0.000 2.025 379 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 379 K C 1.763 178.229 176.600 -0.224 0.000 1.049 379 K CA 1.968 58.122 56.287 -0.220 0.000 0.933 379 K CB 0.082 32.363 32.500 -0.364 0.000 0.714 379 K HN 0.273 nan 8.250 nan 0.000 0.438 380 T N -4.479 109.942 114.554 -0.222 0.000 2.990 380 T HA 0.218 4.568 4.350 -0.000 0.000 0.249 380 T C 1.333 175.823 174.700 -0.351 0.000 1.039 380 T CA 0.636 62.585 62.100 -0.252 0.000 1.036 380 T CB 0.590 69.285 68.868 -0.288 0.000 0.994 380 T HN 0.380 nan 8.240 nan 0.000 0.489 381 G N 0.916 109.628 108.800 -0.147 0.000 2.184 381 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 381 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 381 G C -0.232 174.711 174.900 0.073 0.000 0.975 381 G CA 0.326 45.391 45.100 -0.058 0.000 0.642 381 G HN 0.600 nan 8.290 nan 0.000 0.536 382 Y N 1.747 122.132 120.300 0.141 0.000 2.310 382 Y HA 0.603 5.152 4.550 -0.000 0.000 0.326 382 Y C 1.189 177.211 175.900 0.203 0.000 1.151 382 Y CA -0.738 57.415 58.100 0.087 0.000 1.195 382 Y CB 1.242 39.685 38.460 -0.028 0.000 1.210 382 Y HN 0.318 nan 8.280 nan 0.000 0.483 383 T N -0.893 113.785 114.554 0.207 0.000 2.940 383 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 383 T C 0.746 175.381 174.700 -0.107 0.000 1.045 383 T CA -0.869 61.326 62.100 0.158 0.000 1.018 383 T CB 1.238 70.163 68.868 0.096 0.000 1.151 383 T HN 0.291 nan 8.240 nan 0.000 0.529 384 L N 0.349 121.510 121.223 -0.104 0.000 2.127 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.211 384 L C 2.546 179.280 176.870 -0.227 0.000 1.089 384 L CA 1.662 56.332 54.840 -0.283 0.000 0.757 384 L CB -1.479 40.434 42.059 -0.244 0.000 0.899 384 L HN 0.822 nan 8.230 nan 0.000 0.434 385 E N -0.667 119.457 120.200 -0.126 0.000 2.047 385 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 385 E C 2.451 178.983 176.600 -0.114 0.000 0.987 385 E CA 1.405 57.745 56.400 -0.100 0.000 0.799 385 E CB -0.177 29.492 29.700 -0.051 0.000 0.752 385 E HN 0.544 nan 8.360 nan 0.000 0.449 386 S N -0.100 115.536 115.700 -0.106 0.000 2.383 386 S HA -0.147 4.322 4.470 -0.000 0.000 0.229 386 S C 1.932 176.386 174.600 -0.244 0.000 1.030 386 S CA 1.109 59.233 58.200 -0.126 0.000 1.002 386 S CB -0.482 62.687 63.200 -0.051 0.000 0.829 386 S HN 0.297 nan 8.310 nan 0.000 0.467 387 L N 0.917 121.937 121.223 -0.338 0.000 2.478 387 L HA 0.148 4.488 4.340 -0.000 0.000 0.223 387 L C 2.659 179.336 176.870 -0.322 0.000 1.140 387 L CA 0.569 55.151 54.840 -0.430 0.000 0.842 387 L CB -0.400 41.301 42.059 -0.596 0.000 0.953 387 L HN 0.369 nan 8.230 nan 0.000 0.452 388 K N 1.093 121.352 120.400 -0.236 0.000 2.001 388 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 388 K C -0.458 176.064 176.600 -0.131 0.000 1.050 388 K CA 1.794 57.980 56.287 -0.169 0.000 0.934 388 K CB -0.803 31.624 32.500 -0.122 0.000 0.718 388 K HN 0.143 nan 8.250 nan 0.000 0.443 389 P HA -0.194 nan 4.420 nan 0.000 0.213 389 P C 1.693 178.921 177.300 -0.119 0.000 1.170 389 P CA 1.259 64.342 63.100 -0.028 0.000 0.902 389 P CB -0.222 31.522 31.700 0.075 0.000 0.789 390 C N -0.904 118.148 119.300 -0.413 0.000 2.413 390 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 390 C C 2.552 177.347 174.990 -0.326 0.000 1.236 390 C CA 0.791 59.295 59.018 -0.855 0.000 1.735 390 C CB -1.971 25.059 27.740 -1.183 0.000 2.031 390 C HN 0.108 nan 8.230 nan 0.000 0.474 391 L N 0.937 122.022 121.223 -0.229 0.000 2.083 391 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 391 L C 2.374 179.255 176.870 0.019 0.000 1.083 391 L CA 2.113 56.899 54.840 -0.090 0.000 0.752 391 L CB -0.808 41.176 42.059 -0.125 0.000 0.899 391 L HN 0.299 nan 8.230 nan 0.000 0.433 392 M N -1.009 118.591 119.600 -0.000 0.000 2.117 392 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 392 M C 1.909 178.265 176.300 0.094 0.000 1.065 392 M CA 1.490 56.830 55.300 0.066 0.000 1.114 392 M CB -1.317 31.301 32.600 0.030 0.000 1.361 392 M HN 0.254 nan 8.290 nan 0.000 0.408 393 D N 0.440 120.871 120.400 0.051 0.000 2.097 393 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 393 D C 2.078 178.491 176.300 0.189 0.000 0.984 393 D CA 0.951 54.989 54.000 0.063 0.000 0.826 393 D CB -0.325 40.444 40.800 -0.052 0.000 0.973 393 D HN 0.199 nan 8.370 nan 0.000 0.460 394 L N 0.361 121.720 121.223 0.227 0.000 2.141 394 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 394 L C 2.198 179.204 176.870 0.226 0.000 1.094 394 L CA 1.661 56.640 54.840 0.231 0.000 0.763 394 L CB -0.539 41.580 42.059 0.100 0.000 0.908 394 L HN 0.056 nan 8.230 nan 0.000 0.437 395 H N -1.176 117.974 119.070 0.133 0.000 2.326 395 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 395 H C 2.126 177.548 175.328 0.157 0.000 1.081 395 H CA 1.851 58.001 56.048 0.171 0.000 1.334 395 H CB 0.051 29.888 29.762 0.126 0.000 1.385 395 H HN 0.285 nan 8.280 nan 0.000 0.504 396 Q N -0.073 119.735 119.800 0.014 0.000 2.112 396 Q HA -0.138 4.201 4.340 -0.000 0.000 0.206 396 Q C 2.411 178.438 176.000 0.045 0.000 0.987 396 Q CA 2.032 57.818 55.803 -0.029 0.000 0.858 396 Q CB -0.942 27.810 28.738 0.023 0.000 0.905 396 Q HN 0.543 nan 8.270 nan 0.000 0.420 397 T N 0.837 115.468 114.554 0.129 0.000 2.652 397 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 397 T C 1.552 176.340 174.700 0.147 0.000 1.039 397 T CA 1.409 63.596 62.100 0.145 0.000 1.153 397 T CB -0.513 68.460 68.868 0.174 0.000 0.863 397 T HN 0.245 nan 8.240 nan 0.000 0.428 398 Y N 1.847 122.143 120.300 -0.008 0.000 2.081 398 Y HA -0.123 4.427 4.550 -0.000 0.000 0.280 398 Y C 2.173 178.085 175.900 0.020 0.000 1.163 398 Y CA 0.865 58.975 58.100 0.015 0.000 1.135 398 Y CB -1.015 37.487 38.460 0.071 0.000 0.970 398 Y HN 0.167 nan 8.280 nan 0.000 0.498 399 L N -0.152 121.056 121.223 -0.026 0.000 2.042 399 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 399 L C 2.045 178.892 176.870 -0.039 0.000 1.076 399 L CA 1.875 56.627 54.840 -0.146 0.000 0.749 399 L CB -0.406 41.506 42.059 -0.245 0.000 0.893 399 L HN 0.117 nan 8.230 nan 0.000 0.432 400 K N -0.431 119.982 120.400 0.022 0.000 2.417 400 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 400 K C 1.899 178.571 176.600 0.119 0.000 1.023 400 K CA 0.402 56.725 56.287 0.061 0.000 1.122 400 K CB 0.210 32.749 32.500 0.065 0.000 0.850 400 K HN 0.182 nan 8.250 nan 0.000 0.521 401 A N 2.811 125.715 122.820 0.140 0.000 1.917 401 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 401 A C -0.535 177.153 177.584 0.172 0.000 1.182 401 A CA 1.341 53.480 52.037 0.169 0.000 0.633 401 A CB -1.249 17.898 19.000 0.246 0.000 0.819 401 A HN 0.176 nan 8.150 nan 0.000 0.448 402 P HA -0.129 nan 4.420 nan 0.000 0.226 402 P C 1.255 178.618 177.300 0.106 0.000 1.153 402 P CA 1.304 64.474 63.100 0.117 0.000 0.777 402 P CB -0.076 31.675 31.700 0.084 0.000 0.794 403 Q N -2.123 117.741 119.800 0.106 0.000 2.356 403 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 403 Q C 0.698 176.761 176.000 0.105 0.000 0.901 403 Q CA -0.062 55.792 55.803 0.085 0.000 0.938 403 Q CB -0.493 28.276 28.738 0.051 0.000 1.081 403 Q HN 0.288 nan 8.270 nan 0.000 0.517 404 H N 0.905 120.005 119.070 0.051 0.000 2.897 404 H HA 0.154 4.710 4.556 -0.000 0.000 0.347 404 H C 0.856 176.214 175.328 0.050 0.000 1.068 404 H CA 0.916 56.993 56.048 0.049 0.000 1.426 404 H CB 1.383 31.179 29.762 0.057 0.000 1.410 404 H HN 0.262 nan 8.280 nan 0.000 0.597 405 A N 4.750 127.519 122.820 -0.086 0.000 1.958 405 A HA -0.209 4.110 4.320 -0.000 0.000 0.221 405 A C 1.037 178.751 177.584 0.218 0.000 1.178 405 A CA 1.305 53.367 52.037 0.040 0.000 0.642 405 A CB -0.131 18.832 19.000 -0.061 0.000 0.816 405 A HN 0.701 nan 8.150 nan 0.000 0.453 406 Q N -0.629 119.484 119.800 0.521 0.000 2.278 406 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 406 Q C 0.306 176.418 176.000 0.186 0.000 0.928 406 Q CA -0.023 55.960 55.803 0.301 0.000 0.932 406 Q CB 1.442 30.326 28.738 0.244 0.000 1.221 406 Q HN 0.379 nan 8.270 nan 0.000 0.434 407 Q N 0.436 120.320 119.800 0.141 0.000 2.185 407 Q HA 0.180 4.520 4.340 -0.000 0.000 0.234 407 Q C 0.732 176.807 176.000 0.125 0.000 0.819 407 Q CA 0.150 56.030 55.803 0.128 0.000 0.961 407 Q CB 0.898 29.709 28.738 0.121 0.000 1.140 407 Q HN 0.562 nan 8.270 nan 0.000 0.492 408 S N 1.060 116.829 115.700 0.116 0.000 2.399 408 S HA -0.041 4.428 4.470 -0.000 0.000 0.231 408 S C 1.967 176.652 174.600 0.142 0.000 1.022 408 S CA 0.832 59.101 58.200 0.115 0.000 0.983 408 S CB -0.064 63.197 63.200 0.102 0.000 0.803 408 S HN 0.321 nan 8.310 nan 0.000 0.480 409 I N 1.267 121.930 120.570 0.155 0.000 2.202 409 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 409 I C 2.744 179.115 176.117 0.424 0.000 1.091 409 I CA 1.111 62.566 61.300 0.258 0.000 1.368 409 I CB -0.356 37.721 38.000 0.128 0.000 1.058 409 I HN 0.171 nan 8.210 nan 0.000 0.410 410 R N 0.717 121.437 120.500 0.368 0.000 2.080 410 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 410 R C 2.292 178.703 176.300 0.186 0.000 1.137 410 R CA 1.429 57.719 56.100 0.317 0.000 0.943 410 R CB -0.362 30.087 30.300 0.248 0.000 0.846 410 R HN 0.319 nan 8.270 nan 0.000 0.431 411 E N 0.745 121.037 120.200 0.154 0.000 2.114 411 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 411 E C 1.814 178.478 176.600 0.107 0.000 1.008 411 E CA 1.390 57.856 56.400 0.109 0.000 0.810 411 E CB -0.170 29.587 29.700 0.094 0.000 0.739 411 E HN 0.374 nan 8.360 nan 0.000 0.456 412 K N -0.294 120.190 120.400 0.140 0.000 2.116 412 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 412 K C 1.609 178.240 176.600 0.050 0.000 1.052 412 K CA 0.778 57.115 56.287 0.084 0.000 0.952 412 K CB -0.137 32.391 32.500 0.047 0.000 0.729 412 K HN 0.086 nan 8.250 nan 0.000 0.446 413 Y N 1.389 121.729 120.300 0.066 0.000 2.529 413 Y HA 0.114 4.664 4.550 -0.000 0.000 0.290 413 Y C 1.410 177.297 175.900 -0.021 0.000 1.177 413 Y CA 0.493 58.598 58.100 0.009 0.000 1.305 413 Y CB 0.353 38.688 38.460 -0.208 0.000 1.047 413 Y HN 0.011 nan 8.280 nan 0.000 0.522 414 K N 0.144 120.594 120.400 0.083 0.000 2.439 414 K HA -0.091 4.229 4.320 -0.000 0.000 0.197 414 K C 0.695 177.313 176.600 0.030 0.000 1.041 414 K CA 0.149 56.459 56.287 0.039 0.000 0.970 414 K CB -0.007 32.513 32.500 0.033 0.000 0.773 414 K HN 0.188 nan 8.250 nan 0.000 0.479 415 N N 0.390 119.116 118.700 0.044 0.000 2.483 415 N HA -0.031 4.709 4.740 -0.000 0.000 0.269 415 N C 0.759 176.214 175.510 -0.092 0.000 1.209 415 N CA 0.163 53.191 53.050 -0.037 0.000 0.969 415 N CB 1.399 39.841 38.487 -0.075 0.000 1.173 415 N HN 0.000 nan 8.380 nan 0.000 0.475 416 S N 1.771 117.379 115.700 -0.153 0.000 2.562 416 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 416 S C 1.590 175.957 174.600 -0.389 0.000 0.975 416 S CA 0.424 58.503 58.200 -0.201 0.000 0.918 416 S CB 0.022 63.142 63.200 -0.134 0.000 0.772 416 S HN 0.683 nan 8.310 nan 0.000 0.531 417 K N 0.272 120.388 120.400 -0.473 0.000 2.103 417 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 417 K C 0.216 176.310 176.600 -0.844 0.000 1.048 417 K CA 1.330 57.196 56.287 -0.701 0.000 0.930 417 K CB -0.180 31.790 32.500 -0.883 0.000 0.716 417 K HN 0.573 nan 8.250 nan 0.000 0.444 418 Y N -0.072 120.064 120.300 -0.275 0.000 2.720 418 Y HA 0.203 4.753 4.550 -0.000 0.000 0.277 418 Y C -0.603 175.305 175.900 0.013 0.000 1.144 418 Y CA -0.470 57.569 58.100 -0.102 0.000 1.221 418 Y CB -0.399 37.994 38.460 -0.111 0.000 1.163 418 Y HN 0.197 nan 8.280 nan 0.000 0.537 419 H N -1.502 117.615 119.070 0.080 0.000 2.861 419 H HA -0.170 4.385 4.556 -0.000 0.000 0.289 419 H C 1.721 177.081 175.328 0.053 0.000 1.176 419 H CA 0.740 56.820 56.048 0.053 0.000 1.146 419 H CB -1.482 28.314 29.762 0.056 0.000 1.330 419 H HN 0.575 nan 8.280 nan 0.000 0.379 420 G N -0.312 108.547 108.800 0.099 0.000 2.283 420 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 420 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 420 G C 1.165 176.086 174.900 0.037 0.000 1.029 420 G CA 1.102 46.239 45.100 0.061 0.000 0.840 420 G HN 1.096 nan 8.290 nan 0.000 0.505 421 V N -1.797 118.150 119.914 0.054 0.000 2.809 421 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 421 V C 2.662 178.610 176.094 -0.242 0.000 1.080 421 V CA 2.259 64.542 62.300 -0.029 0.000 1.102 421 V CB -0.536 31.315 31.823 0.047 0.000 0.705 421 V HN 0.946 nan 8.190 nan 0.000 0.475 422 S N 1.321 116.764 115.700 -0.427 0.000 2.442 422 S HA -0.013 4.457 4.470 -0.000 0.000 0.236 422 S C 1.829 176.334 174.600 -0.158 0.000 1.007 422 S CA 1.564 59.426 58.200 -0.564 0.000 0.965 422 S CB -0.784 62.138 63.200 -0.463 0.000 0.773 422 S HN 0.627 nan 8.310 nan 0.000 0.504 423 L N 0.620 121.797 121.223 -0.076 0.000 2.291 423 L HA 0.154 4.494 4.340 -0.000 0.000 0.214 423 L C 0.912 177.788 176.870 0.009 0.000 1.120 423 L CA 0.275 55.107 54.840 -0.013 0.000 0.799 423 L CB -0.846 41.212 42.059 -0.002 0.000 0.925 423 L HN 0.273 nan 8.230 nan 0.000 0.446 424 L N 0.372 121.610 121.223 0.024 0.000 2.482 424 L HA -0.023 4.317 4.340 -0.000 0.000 0.273 424 L C 0.157 177.065 176.870 0.062 0.000 1.228 424 L CA 0.256 55.131 54.840 0.057 0.000 0.827 424 L CB -0.002 42.112 42.059 0.091 0.000 1.099 424 L HN 0.152 nan 8.230 nan 0.000 0.494 425 N N 1.918 120.629 118.700 0.018 0.000 2.426 425 N HA 0.301 5.041 4.740 -0.000 0.000 0.275 425 N C -2.380 173.053 175.510 -0.127 0.000 1.019 425 N CA -1.310 51.708 53.050 -0.054 0.000 0.941 425 N CB 0.985 39.444 38.487 -0.047 0.000 1.123 425 N HN 0.416 nan 8.380 nan 0.000 0.486 426 P HA 0.080 nan 4.420 nan 0.000 0.269 426 P C -2.586 174.624 177.300 -0.151 0.000 1.209 426 P CA -0.839 61.890 63.100 -0.618 0.000 0.776 426 P CB -0.115 30.977 31.700 -1.013 0.000 0.876 427 P HA 0.062 nan 4.420 nan 0.000 0.272 427 P C 0.662 178.101 177.300 0.231 0.000 1.223 427 P CA -0.027 63.136 63.100 0.104 0.000 0.784 427 P CB 0.903 32.693 31.700 0.150 0.000 0.923 428 E N 0.831 121.127 120.200 0.161 0.000 2.122 428 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 428 E C 0.462 177.216 176.600 0.257 0.000 0.977 428 E CA 0.498 56.989 56.400 0.151 0.000 0.820 428 E CB -0.323 29.424 29.700 0.077 0.000 0.770 428 E HN 0.565 nan 8.360 nan 0.000 0.462 429 T N -2.620 112.061 114.554 0.212 0.000 2.883 429 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 429 T C 0.443 175.175 174.700 0.052 0.000 1.117 429 T CA -0.932 61.258 62.100 0.150 0.000 1.006 429 T CB 1.611 70.541 68.868 0.102 0.000 1.191 429 T HN 0.073 nan 8.240 nan 0.000 0.508 430 L N -0.038 121.128 121.223 -0.094 0.000 2.609 430 L HA 0.366 4.706 4.340 -0.000 0.000 0.230 430 L C 0.151 176.906 176.870 -0.192 0.000 1.064 430 L CA -0.374 54.342 54.840 -0.207 0.000 0.873 430 L CB -0.364 41.501 42.059 -0.322 0.000 1.139 430 L HN 0.876 nan 8.230 nan 0.000 0.490 431 N N 1.216 119.865 118.700 -0.085 0.000 2.681 431 N HA -0.157 4.582 4.740 -0.000 0.000 0.259 431 N C -0.573 174.885 175.510 -0.087 0.000 1.066 431 N CA 0.031 53.047 53.050 -0.057 0.000 0.717 431 N CB -1.320 37.159 38.487 -0.012 0.000 0.885 431 N HN 0.215 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.169 121.223 -0.091 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 432 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502