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 3bc5_1_A DATA FIRST_RESID 202 DATA SEQUENCE MQLNPESADL RALAKHLYDS YIKSFPLTKA KARAILTGKT XXXSPFVIYD DATA SEQUENCE MNSLMMGEDK IKFKHXXXXX XXXKEVAIRI FQGCQFRSVE AVQEITEYAK DATA SEQUENCE SIPGFVNLDL NDQVTLLKYG VHEIIYTMLA SLMNKDGVLI SEGQGFMTRE DATA SEQUENCE FLKSLRKPFG DFMEPKFEFA VKFNALELDD SDLAIFIAVI ILSGDRPGLL DATA SEQUENCE NVKPIEDIQD NLLQALELQL KLNHPESSQL FAKLLQKMTD LRQIVTEHVQ DATA SEQUENCE LLQVIKKTEX XMSLHPLLQE IYKDLY 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 202 M HA 0.000 nan 4.480 nan 0.000 0.227 202 M C 0.000 176.291 176.300 -0.014 0.000 1.140 202 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 202 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 203 Q N 0.588 120.380 119.800 -0.014 0.000 2.416 203 Q HA 0.728 5.068 4.340 0.001 0.000 0.281 203 Q C -1.783 174.211 176.000 -0.010 0.000 1.067 203 Q CA -0.921 54.876 55.803 -0.010 0.000 0.809 203 Q CB 2.966 31.699 28.738 -0.008 0.000 1.418 203 Q HN 0.640 nan 8.270 nan 0.000 0.411 204 L N 3.936 125.154 121.223 -0.008 0.000 2.261 204 L HA 0.525 4.866 4.340 0.001 0.000 0.289 204 L C -0.134 176.733 176.870 -0.005 0.000 1.059 204 L CA 0.065 54.901 54.840 -0.007 0.000 0.816 204 L CB -0.272 41.783 42.059 -0.006 0.000 1.191 204 L HN 0.861 nan 8.230 nan 0.000 0.431 205 N N 2.878 121.576 118.700 -0.004 0.000 2.774 205 N HA 0.604 5.344 4.740 0.001 0.000 0.264 205 N C -2.521 172.988 175.510 -0.001 0.000 1.415 205 N CA -1.626 51.423 53.050 -0.003 0.000 0.815 205 N CB 0.434 38.919 38.487 -0.003 0.000 1.514 205 N HN -0.046 nan 8.380 nan 0.000 0.523 206 P HA -0.073 nan 4.420 nan 0.000 0.218 206 P C 0.392 177.693 177.300 0.001 0.000 1.148 206 P CA 1.350 64.451 63.100 0.001 0.000 0.822 206 P CB 0.247 31.948 31.700 0.001 0.000 0.784 207 E N -0.242 119.958 120.200 0.001 0.000 2.072 207 E HA -0.149 4.201 4.350 0.001 0.000 0.191 207 E C 2.221 178.822 176.600 0.002 0.000 0.985 207 E CA 1.806 58.207 56.400 0.001 0.000 0.801 207 E CB -0.920 28.781 29.700 0.000 0.000 0.750 207 E HN 0.327 nan 8.360 nan 0.000 0.452 208 S N 0.658 116.358 115.700 -0.001 0.000 2.368 208 S HA -0.072 4.399 4.470 0.001 0.000 0.224 208 S C 2.263 176.865 174.600 0.002 0.000 1.029 208 S CA 0.894 59.092 58.200 -0.003 0.000 0.988 208 S CB -0.426 62.770 63.200 -0.008 0.000 0.838 208 S HN 0.267 nan 8.310 nan 0.000 0.462 209 A N 2.284 125.106 122.820 0.003 0.000 1.940 209 A HA -0.127 4.193 4.320 0.001 0.000 0.219 209 A C 1.944 179.535 177.584 0.012 0.000 1.176 209 A CA 1.793 53.834 52.037 0.006 0.000 0.631 209 A CB -0.921 18.082 19.000 0.005 0.000 0.814 209 A HN 0.518 nan 8.150 nan 0.000 0.446 210 D N -0.391 120.016 120.400 0.010 0.000 2.144 210 D HA -0.090 4.550 4.640 0.001 0.000 0.200 210 D C 1.742 178.055 176.300 0.022 0.000 0.978 210 D CA 0.749 54.757 54.000 0.013 0.000 0.833 210 D CB -0.272 40.533 40.800 0.008 0.000 0.961 210 D HN 0.249 nan 8.370 nan 0.000 0.470 211 L N 0.958 122.194 121.223 0.020 0.000 2.083 211 L HA -0.106 4.235 4.340 0.001 0.000 0.209 211 L C 2.271 179.164 176.870 0.037 0.000 1.083 211 L CA 1.389 56.246 54.840 0.028 0.000 0.752 211 L CB -0.570 41.498 42.059 0.016 0.000 0.899 211 L HN -0.057 nan 8.230 nan 0.000 0.433 212 R N -0.667 119.850 120.500 0.027 0.000 2.092 212 R HA 0.030 4.371 4.340 0.001 0.000 0.231 212 R C 2.153 178.482 176.300 0.049 0.000 1.119 212 R CA 1.253 57.370 56.100 0.029 0.000 0.970 212 R CB -1.125 29.183 30.300 0.014 0.000 0.864 212 R HN 0.362 nan 8.270 nan 0.000 0.440 213 A N 1.389 124.238 122.820 0.049 0.000 1.897 213 A HA -0.043 4.278 4.320 0.001 0.000 0.215 213 A C 2.295 179.941 177.584 0.104 0.000 1.181 213 A CA 0.676 52.753 52.037 0.067 0.000 0.620 213 A CB -0.576 18.450 19.000 0.044 0.000 0.821 213 A HN 0.204 nan 8.150 nan 0.000 0.443 214 L N -0.436 120.839 121.223 0.087 0.000 1.997 214 L HA -0.310 4.031 4.340 0.001 0.000 0.216 214 L C 2.947 179.924 176.870 0.178 0.000 1.074 214 L CA 1.980 56.893 54.840 0.122 0.000 0.763 214 L CB -0.567 41.545 42.059 0.088 0.000 0.890 214 L HN 0.458 nan 8.230 nan 0.000 0.434 215 A N -0.309 122.591 122.820 0.134 0.000 1.908 215 A HA -0.296 4.024 4.320 0.001 0.000 0.218 215 A C 2.212 179.895 177.584 0.164 0.000 1.181 215 A CA 2.146 54.264 52.037 0.136 0.000 0.627 215 A CB -0.518 18.531 19.000 0.082 0.000 0.818 215 A HN 0.382 nan 8.150 nan 0.000 0.445 216 K N -0.299 120.189 120.400 0.148 0.000 2.057 216 K HA -0.213 4.108 4.320 0.001 0.000 0.207 216 K C 1.881 178.620 176.600 0.230 0.000 1.049 216 K CA 2.238 58.630 56.287 0.176 0.000 0.931 216 K CB -0.629 31.948 32.500 0.129 0.000 0.714 216 K HN 0.719 nan 8.250 nan 0.000 0.440 217 H N -0.265 118.884 119.070 0.132 0.000 2.326 217 H HA 0.019 4.576 4.556 0.001 0.000 0.301 217 H C 1.737 177.155 175.328 0.149 0.000 1.081 217 H CA 2.136 58.254 56.048 0.115 0.000 1.334 217 H CB -0.155 29.651 29.762 0.073 0.000 1.385 217 H HN 0.167 nan 8.280 nan 0.000 0.504 218 L N -0.701 120.589 121.223 0.111 0.000 2.083 218 L HA -0.183 4.158 4.340 0.001 0.000 0.209 218 L C 2.285 179.319 176.870 0.272 0.000 1.083 218 L CA 1.564 56.503 54.840 0.164 0.000 0.752 218 L CB -0.593 41.632 42.059 0.278 0.000 0.899 218 L HN 0.374 nan 8.230 nan 0.000 0.433 219 Y N 1.036 121.400 120.300 0.107 0.000 2.163 219 Y HA -0.285 4.266 4.550 0.001 0.000 0.288 219 Y C 2.331 178.309 175.900 0.130 0.000 1.136 219 Y CA 1.752 59.898 58.100 0.078 0.000 1.147 219 Y CB -0.073 38.397 38.460 0.017 0.000 0.987 219 Y HN 0.200 nan 8.280 nan 0.000 0.509 220 D N -0.290 120.128 120.400 0.029 0.000 2.123 220 D HA -0.183 4.458 4.640 0.001 0.000 0.196 220 D C 2.306 178.554 176.300 -0.086 0.000 0.992 220 D CA 1.790 55.747 54.000 -0.072 0.000 0.833 220 D CB -0.356 40.455 40.800 0.019 0.000 0.954 220 D HN 0.365 nan 8.370 nan 0.000 0.455 221 S N -0.261 115.400 115.700 -0.066 0.000 2.383 221 S HA -0.166 4.305 4.470 0.001 0.000 0.227 221 S C 1.855 176.550 174.600 0.158 0.000 1.026 221 S CA 0.530 58.730 58.200 0.000 0.000 0.981 221 S CB -0.465 62.698 63.200 -0.063 0.000 0.818 221 S HN 0.401 nan 8.310 nan 0.000 0.472 222 Y N 2.238 122.604 120.300 0.111 0.000 2.181 222 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 222 Y C 1.966 177.826 175.900 -0.066 0.000 1.146 222 Y CA 1.314 59.406 58.100 -0.013 0.000 1.164 222 Y CB -0.211 38.218 38.460 -0.050 0.000 0.982 222 Y HN 0.103 nan 8.280 nan 0.000 0.515 223 I N 0.907 121.494 120.570 0.028 0.000 2.286 223 I HA -0.289 3.882 4.170 0.001 0.000 0.248 223 I C 2.201 178.261 176.117 -0.096 0.000 1.115 223 I CA 1.591 62.841 61.300 -0.082 0.000 1.392 223 I CB -1.201 36.659 38.000 -0.234 0.000 1.065 223 I HN 0.315 nan 8.210 nan 0.000 0.418 224 K N 0.322 120.660 120.400 -0.103 0.000 2.097 224 K HA -0.073 4.248 4.320 0.001 0.000 0.205 224 K C 2.227 178.714 176.600 -0.188 0.000 1.050 224 K CA 1.492 57.711 56.287 -0.113 0.000 0.938 224 K CB 0.026 32.474 32.500 -0.088 0.000 0.718 224 K HN 0.183 nan 8.250 nan 0.000 0.442 225 S N -0.015 115.497 115.700 -0.314 0.000 2.425 225 S HA 0.057 4.527 4.470 0.001 0.000 0.225 225 S C 0.046 174.206 174.600 -0.733 0.000 1.024 225 S CA 0.583 58.428 58.200 -0.592 0.000 0.951 225 S CB 0.102 62.792 63.200 -0.850 0.000 0.796 225 S HN 0.060 nan 8.310 nan 0.000 0.498 226 F N 1.440 121.217 119.950 -0.289 0.000 2.382 226 F HA 0.419 4.947 4.527 0.001 0.000 0.361 226 F C -2.111 173.561 175.800 -0.213 0.000 1.109 226 F CA -2.512 55.297 58.000 -0.319 0.000 1.031 226 F CB 1.314 39.964 39.000 -0.583 0.000 1.234 226 F HN -0.091 nan 8.300 nan 0.000 0.445 227 P HA -0.044 nan 4.420 nan 0.000 0.222 227 P C 0.227 177.542 177.300 0.024 0.000 1.153 227 P CA 0.929 64.031 63.100 0.003 0.000 0.798 227 P CB 0.958 32.656 31.700 -0.003 0.000 0.796 228 L N 1.263 122.506 121.223 0.034 0.000 2.272 228 L HA 0.260 4.601 4.340 0.001 0.000 0.284 228 L C 0.224 177.113 176.870 0.032 0.000 1.045 228 L CA -0.437 54.426 54.840 0.038 0.000 0.842 228 L CB 0.638 42.721 42.059 0.041 0.000 1.224 228 L HN 0.029 nan 8.230 nan 0.000 0.430 229 T N -0.496 114.097 114.554 0.066 0.000 2.847 229 T HA 0.158 4.509 4.350 0.001 0.000 0.279 229 T C 1.043 175.818 174.700 0.124 0.000 0.984 229 T CA -0.634 61.539 62.100 0.122 0.000 0.988 229 T CB 1.816 70.802 68.868 0.196 0.000 1.040 229 T HN 0.573 nan 8.240 nan 0.000 0.528 230 K N 0.391 120.891 120.400 0.167 0.000 2.057 230 K HA -0.095 4.226 4.320 0.001 0.000 0.207 230 K C 2.439 179.107 176.600 0.113 0.000 1.049 230 K CA 1.283 57.650 56.287 0.133 0.000 0.931 230 K CB -0.894 31.691 32.500 0.142 0.000 0.714 230 K HN 0.714 nan 8.250 nan 0.000 0.440 231 A N 1.499 124.394 122.820 0.124 0.000 1.873 231 A HA -0.250 4.071 4.320 0.001 0.000 0.218 231 A C 1.987 179.620 177.584 0.082 0.000 1.193 231 A CA 2.125 54.221 52.037 0.098 0.000 0.629 231 A CB -0.529 18.540 19.000 0.114 0.000 0.826 231 A HN 0.355 nan 8.150 nan 0.000 0.447 232 K N -0.507 119.945 120.400 0.087 0.000 2.009 232 K HA -0.072 4.249 4.320 0.001 0.000 0.210 232 K C 2.352 178.993 176.600 0.068 0.000 1.049 232 K CA 1.311 57.640 56.287 0.070 0.000 0.929 232 K CB -0.402 32.138 32.500 0.068 0.000 0.714 232 K HN 0.451 nan 8.250 nan 0.000 0.440 233 A N 1.482 124.349 122.820 0.079 0.000 1.908 233 A HA -0.205 4.116 4.320 0.001 0.000 0.218 233 A C 1.991 179.623 177.584 0.081 0.000 1.181 233 A CA 1.575 53.664 52.037 0.088 0.000 0.627 233 A CB -0.389 18.671 19.000 0.099 0.000 0.818 233 A HN 0.114 nan 8.150 nan 0.000 0.445 234 R N -0.172 120.372 120.500 0.073 0.000 2.096 234 R HA 0.009 4.349 4.340 0.001 0.000 0.235 234 R C 2.304 178.626 176.300 0.037 0.000 1.127 234 R CA 1.404 57.539 56.100 0.058 0.000 0.968 234 R CB -1.572 28.759 30.300 0.052 0.000 0.861 234 R HN 0.542 nan 8.270 nan 0.000 0.440 235 A N 0.871 123.713 122.820 0.037 0.000 1.930 235 A HA -0.041 4.279 4.320 0.001 0.000 0.217 235 A C 2.299 179.891 177.584 0.014 0.000 1.175 235 A CA 0.958 53.009 52.037 0.023 0.000 0.627 235 A CB -0.426 18.591 19.000 0.028 0.000 0.815 235 A HN 0.186 nan 8.150 nan 0.000 0.443 236 I N -0.586 119.999 120.570 0.024 0.000 2.127 236 I HA -0.238 3.932 4.170 0.001 0.000 0.241 236 I C 2.238 178.341 176.117 -0.023 0.000 1.075 236 I CA 0.871 62.179 61.300 0.014 0.000 1.334 236 I CB -0.380 37.646 38.000 0.044 0.000 1.040 236 I HN 0.199 nan 8.210 nan 0.000 0.405 237 L N 0.687 121.904 121.223 -0.010 0.000 2.042 237 L HA -0.202 4.138 4.340 0.001 0.000 0.210 237 L C 2.800 179.619 176.870 -0.085 0.000 1.076 237 L CA 2.588 57.393 54.840 -0.059 0.000 0.749 237 L CB -1.653 40.421 42.059 0.025 0.000 0.893 237 L HN 0.472 nan 8.230 nan 0.000 0.432 238 T N -4.737 109.792 114.554 -0.041 0.000 3.067 238 T HA 0.284 4.635 4.350 0.001 0.000 0.257 238 T C 1.436 176.107 174.700 -0.047 0.000 1.105 238 T CA 0.625 62.701 62.100 -0.040 0.000 1.104 238 T CB 0.218 69.076 68.868 -0.017 0.000 0.925 238 T HN 0.420 nan 8.240 nan 0.000 0.498 239 G N 1.879 110.652 108.800 -0.045 0.000 2.144 239 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 239 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 239 G C -0.042 174.843 174.900 -0.024 0.000 0.988 239 G CA -0.214 44.860 45.100 -0.043 0.000 0.659 239 G HN 0.598 nan 8.290 nan 0.000 0.522 240 K N 1.889 122.281 120.400 -0.015 0.000 2.229 240 K HA 0.481 4.802 4.320 0.001 0.000 0.247 240 K C 0.076 176.676 176.600 0.000 0.000 1.117 240 K CA 0.542 56.825 56.287 -0.007 0.000 1.036 240 K CB 0.451 32.949 32.500 -0.004 0.000 1.654 240 K HN 0.523 nan 8.250 nan 0.000 0.405 246 P HA 0.338 nan 4.420 nan 0.000 0.275 246 P C -0.698 176.698 177.300 0.161 0.000 1.228 246 P CA -0.405 62.771 63.100 0.127 0.000 0.786 246 P CB 0.221 32.014 31.700 0.156 0.000 0.927 247 F N 2.757 122.748 119.950 0.068 0.000 2.504 247 F HA 0.186 4.714 4.527 0.001 0.000 0.369 247 F C 0.397 176.282 175.800 0.142 0.000 1.082 247 F CA -0.289 57.756 58.000 0.076 0.000 1.216 247 F CB 0.701 39.723 39.000 0.036 0.000 1.108 247 F HN 0.144 nan 8.300 nan 0.000 0.554 248 V N 8.495 128.259 119.914 -0.250 0.000 2.432 248 V HA 0.416 4.537 4.120 0.001 0.000 0.275 248 V C -0.297 175.797 176.094 0.000 0.000 1.043 248 V CA -0.523 61.799 62.300 0.037 0.000 0.925 248 V CB 0.823 32.757 31.823 0.185 0.000 0.985 248 V HN 0.663 nan 8.190 nan 0.000 0.466 249 I N 8.312 128.959 120.570 0.127 0.000 2.306 249 I HA 0.361 4.532 4.170 0.001 0.000 0.288 249 I C 0.205 176.257 176.117 -0.108 0.000 1.036 249 I CA -0.275 60.992 61.300 -0.054 0.000 1.221 249 I CB 0.790 38.760 38.000 -0.050 0.000 1.385 249 I HN 0.919 nan 8.210 nan 0.000 0.472 250 Y N 3.301 123.448 120.300 -0.255 0.000 2.432 250 Y HA 0.414 4.964 4.550 0.001 0.000 0.252 250 Y C -0.206 175.603 175.900 -0.151 0.000 1.097 250 Y CA -0.707 57.316 58.100 -0.129 0.000 1.250 250 Y CB 0.292 38.734 38.460 -0.031 0.000 1.245 250 Y HN 0.485 nan 8.280 nan 0.000 0.522 251 D N -1.527 118.374 120.400 -0.832 0.000 2.677 251 D HA 0.151 4.792 4.640 0.001 0.000 0.298 251 D C 0.714 176.693 176.300 -0.534 0.000 1.250 251 D CA -0.681 53.038 54.000 -0.468 0.000 0.888 251 D CB 0.413 41.029 40.800 -0.307 0.000 1.397 251 D HN -0.118 nan 8.370 nan 0.000 0.461 252 M N 0.461 120.031 119.600 -0.051 0.000 2.108 252 M HA -0.106 4.375 4.480 0.001 0.000 0.261 252 M C 1.657 177.906 176.300 -0.085 0.000 1.066 252 M CA 1.392 56.710 55.300 0.031 0.000 1.107 252 M CB -1.460 31.211 32.600 0.117 0.000 1.356 252 M HN 0.634 nan 8.290 nan 0.000 0.406 253 N N 0.302 118.928 118.700 -0.123 0.000 2.084 253 N HA -0.143 4.597 4.740 0.001 0.000 0.190 253 N C 1.607 177.050 175.510 -0.112 0.000 1.030 253 N CA 2.127 55.117 53.050 -0.099 0.000 0.849 253 N CB 0.171 38.612 38.487 -0.078 0.000 1.012 253 N HN 0.429 nan 8.380 nan 0.000 0.423 254 S N 0.661 116.203 115.700 -0.263 0.000 2.428 254 S HA -0.088 4.383 4.470 0.001 0.000 0.230 254 S C 2.088 176.695 174.600 0.013 0.000 1.014 254 S CA 0.291 58.422 58.200 -0.116 0.000 0.957 254 S CB -0.416 62.514 63.200 -0.449 0.000 0.784 254 S HN 0.295 nan 8.310 nan 0.000 0.499 255 L N 1.328 122.433 121.223 -0.198 0.000 1.989 255 L HA 0.033 4.374 4.340 0.001 0.000 0.211 255 L C 2.581 179.456 176.870 0.009 0.000 1.071 255 L CA 1.914 56.691 54.840 -0.106 0.000 0.749 255 L CB -0.565 41.412 42.059 -0.137 0.000 0.890 255 L HN 0.278 nan 8.230 nan 0.000 0.431 256 M N -1.692 117.905 119.600 -0.004 0.000 2.117 256 M HA -0.231 4.250 4.480 0.001 0.000 0.262 256 M C 2.173 178.458 176.300 -0.024 0.000 1.065 256 M CA 1.646 56.949 55.300 0.004 0.000 1.114 256 M CB -0.301 32.301 32.600 0.003 0.000 1.361 256 M HN 0.315 nan 8.290 nan 0.000 0.408 257 M N -0.425 119.159 119.600 -0.026 0.000 2.213 257 M HA -0.082 4.399 4.480 0.001 0.000 0.263 257 M C 2.257 178.307 176.300 -0.417 0.000 1.062 257 M CA 1.582 56.815 55.300 -0.113 0.000 1.105 257 M CB -1.654 30.986 32.600 0.067 0.000 1.385 257 M HN 0.388 nan 8.290 nan 0.000 0.417 258 G N -0.418 108.173 108.800 -0.347 0.000 2.408 258 G HA2 -0.146 3.814 3.960 0.001 0.000 0.215 258 G HA3 -0.146 3.814 3.960 0.001 0.000 0.215 258 G C 1.465 176.232 174.900 -0.221 0.000 1.156 258 G CA 0.191 44.980 45.100 -0.517 0.000 0.793 258 G HN 0.480 nan 8.290 nan 0.000 0.535 259 E N 0.100 120.310 120.200 0.017 0.000 2.204 259 E HA -0.126 4.225 4.350 0.001 0.000 0.195 259 E C 1.868 178.475 176.600 0.012 0.000 0.990 259 E CA 1.040 57.572 56.400 0.219 0.000 0.821 259 E CB 0.003 29.830 29.700 0.212 0.000 0.750 259 E HN 0.459 nan 8.360 nan 0.000 0.477 260 D N 0.240 120.569 120.400 -0.118 0.000 2.137 260 D HA -0.074 4.567 4.640 0.001 0.000 0.202 260 D C 1.716 177.877 176.300 -0.232 0.000 0.970 260 D CA 0.969 54.881 54.000 -0.147 0.000 0.837 260 D CB 0.274 40.995 40.800 -0.131 0.000 0.981 260 D HN -0.090 nan 8.370 nan 0.000 0.475 261 K N -0.464 119.712 120.400 -0.372 0.000 2.076 261 K HA 0.156 4.477 4.320 0.001 0.000 0.204 261 K C 0.216 176.599 176.600 -0.361 0.000 1.051 261 K CA 0.415 56.471 56.287 -0.385 0.000 0.949 261 K CB 0.225 32.370 32.500 -0.591 0.000 0.726 261 K HN 0.161 nan 8.250 nan 0.000 0.443 262 I N 2.435 122.714 120.570 -0.485 0.000 2.436 262 I HA 0.020 4.191 4.170 0.001 0.000 0.289 262 I C 0.264 175.918 176.117 -0.772 0.000 1.083 262 I CA -0.239 60.682 61.300 -0.630 0.000 1.372 262 I CB 0.927 38.423 38.000 -0.840 0.000 1.408 262 I HN 0.065 nan 8.210 nan 0.000 0.516 263 K N 8.125 128.250 120.400 -0.457 0.000 2.237 263 K HA 0.272 4.592 4.320 0.001 0.000 0.283 263 K C -0.554 175.862 176.600 -0.306 0.000 1.080 263 K CA 0.020 56.119 56.287 -0.313 0.000 0.965 263 K CB -0.741 31.662 32.500 -0.162 0.000 1.098 263 K HN 0.402 nan 8.250 nan 0.000 0.434 264 F N 1.272 121.194 119.950 -0.047 0.000 2.418 264 F HA 0.339 4.867 4.527 0.001 0.000 0.341 264 F C 1.988 177.749 175.800 -0.065 0.000 1.120 264 F CA 0.111 58.081 58.000 -0.049 0.000 1.232 264 F CB 1.393 40.358 39.000 -0.058 0.000 1.175 264 F HN 0.574 nan 8.300 nan 0.000 0.569 265 K N 1.204 121.685 120.400 0.136 0.000 2.228 265 K HA 0.067 4.388 4.320 0.001 0.000 0.202 265 K C 0.911 177.483 176.600 -0.048 0.000 1.051 265 K CA 1.405 57.709 56.287 0.029 0.000 0.960 265 K CB -1.682 nan 32.500 nan 0.000 0.743 265 K HN 0.876 nan 8.250 nan 0.000 0.458 276 E N 2.707 122.900 120.200 -0.011 0.000 2.373 276 E HA 0.044 4.395 4.350 0.001 0.000 0.267 276 E C 1.171 177.743 176.600 -0.046 0.000 1.032 276 E CA -0.192 56.197 56.400 -0.020 0.000 0.889 276 E CB 1.279 30.969 29.700 -0.017 0.000 0.984 276 E HN 0.524 nan 8.360 nan 0.000 0.425 277 V N 2.583 122.479 119.914 -0.030 0.000 2.324 277 V HA -0.259 3.861 4.120 0.001 0.000 0.250 277 V C 2.025 178.060 176.094 -0.099 0.000 1.060 277 V CA 2.208 64.495 62.300 -0.022 0.000 1.042 277 V CB -1.187 30.669 31.823 0.055 0.000 0.650 277 V HN 0.723 nan 8.190 nan 0.000 0.450 278 A N 0.420 123.123 122.820 -0.196 0.000 1.972 278 A HA -0.022 4.298 4.320 0.001 0.000 0.219 278 A C 2.202 179.412 177.584 -0.624 0.000 1.169 278 A CA 1.998 53.770 52.037 -0.441 0.000 0.635 278 A CB -0.560 18.110 19.000 -0.550 0.000 0.810 278 A HN 0.522 nan 8.150 nan 0.000 0.446 279 I N -0.123 120.200 120.570 -0.410 0.000 2.286 279 I HA -0.147 4.024 4.170 0.001 0.000 0.245 279 I C 2.486 178.557 176.117 -0.076 0.000 1.104 279 I CA 1.111 62.278 61.300 -0.221 0.000 1.397 279 I CB -1.307 36.645 38.000 -0.080 0.000 1.072 279 I HN 0.360 nan 8.210 nan 0.000 0.417 280 R N 0.565 121.015 120.500 -0.083 0.000 2.091 280 R HA -0.138 4.202 4.340 0.001 0.000 0.238 280 R C 2.309 178.561 176.300 -0.079 0.000 1.136 280 R CA 1.320 57.380 56.100 -0.068 0.000 0.959 280 R CB -0.444 29.816 30.300 -0.068 0.000 0.856 280 R HN 0.336 nan 8.270 nan 0.000 0.437 281 I N 0.107 120.630 120.570 -0.077 0.000 2.202 281 I HA -0.272 3.899 4.170 0.001 0.000 0.242 281 I C 2.307 178.408 176.117 -0.026 0.000 1.091 281 I CA 1.040 62.312 61.300 -0.046 0.000 1.368 281 I CB -0.289 37.698 38.000 -0.022 0.000 1.058 281 I HN 0.025 nan 8.210 nan 0.000 0.410 282 F N 1.739 121.546 119.950 -0.237 0.000 2.126 282 F HA -0.312 4.215 4.527 0.001 0.000 0.299 282 F C 2.520 178.256 175.800 -0.108 0.000 1.096 282 F CA 1.936 59.805 58.000 -0.218 0.000 1.255 282 F CB -0.440 38.383 39.000 -0.293 0.000 0.997 282 F HN 0.021 nan 8.300 nan 0.000 0.479 283 Q N 0.169 119.864 119.800 -0.175 0.000 2.079 283 Q HA 0.005 4.346 4.340 0.001 0.000 0.200 283 Q C 2.535 178.529 176.000 -0.010 0.000 0.974 283 Q CA 1.873 57.587 55.803 -0.149 0.000 0.840 283 Q CB -1.123 27.645 28.738 0.050 0.000 0.898 283 Q HN 0.474 nan 8.270 nan 0.000 0.430 284 G N -0.615 108.167 108.800 -0.030 0.000 2.469 284 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 284 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 284 G C 1.508 176.401 174.900 -0.012 0.000 1.150 284 G CA 1.181 46.264 45.100 -0.029 0.000 0.763 284 G HN 0.481 nan 8.290 nan 0.000 0.561 285 C N -0.156 119.107 119.300 -0.062 0.000 2.450 285 C HA 0.035 4.496 4.460 0.001 0.000 0.279 285 C C 2.893 177.808 174.990 -0.125 0.000 1.335 285 C CA 0.659 59.645 59.018 -0.052 0.000 1.749 285 C CB -0.723 27.011 27.740 -0.010 0.000 1.963 285 C HN 0.493 nan 8.230 nan 0.000 0.501 286 Q N -0.124 119.508 119.800 -0.280 0.000 2.046 286 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 286 Q C 2.006 177.755 176.000 -0.419 0.000 0.975 286 Q CA 1.646 57.205 55.803 -0.407 0.000 0.836 286 Q CB -0.325 28.026 28.738 -0.644 0.000 0.896 286 Q HN 0.718 nan 8.270 nan 0.000 0.428 287 F N 0.473 120.315 119.950 -0.181 0.000 2.134 287 F HA -0.192 4.335 4.527 0.001 0.000 0.299 287 F C 2.628 178.348 175.800 -0.134 0.000 1.097 287 F CA 1.097 59.005 58.000 -0.154 0.000 1.264 287 F CB -0.174 38.767 39.000 -0.098 0.000 1.001 287 F HN 0.017 nan 8.300 nan 0.000 0.479 288 R N 0.597 121.132 120.500 0.059 0.000 2.091 288 R HA -0.172 4.168 4.340 0.001 0.000 0.238 288 R C 2.339 178.603 176.300 -0.059 0.000 1.136 288 R CA 1.904 58.011 56.100 0.013 0.000 0.959 288 R CB -1.122 29.189 30.300 0.019 0.000 0.856 288 R HN 0.177 nan 8.270 nan 0.000 0.437 289 S N -0.509 115.124 115.700 -0.112 0.000 2.368 289 S HA -0.107 4.364 4.470 0.001 0.000 0.225 289 S C 1.979 176.439 174.600 -0.234 0.000 1.030 289 S CA 1.472 59.565 58.200 -0.178 0.000 0.999 289 S CB -0.559 62.546 63.200 -0.157 0.000 0.844 289 S HN 0.362 nan 8.310 nan 0.000 0.459 290 V N 0.033 119.783 119.914 -0.273 0.000 2.548 290 V HA -0.013 4.107 4.120 0.001 0.000 0.249 290 V C 2.254 178.249 176.094 -0.166 0.000 1.055 290 V CA 2.204 64.326 62.300 -0.298 0.000 1.065 290 V CB -1.102 30.411 31.823 -0.516 0.000 0.681 290 V HN 0.617 nan 8.190 nan 0.000 0.462 291 E N 1.015 121.157 120.200 -0.097 0.000 2.085 291 E HA -0.211 4.139 4.350 0.001 0.000 0.194 291 E C 2.236 178.798 176.600 -0.063 0.000 0.994 291 E CA 1.616 57.985 56.400 -0.052 0.000 0.801 291 E CB -0.379 29.315 29.700 -0.011 0.000 0.743 291 E HN 0.720 nan 8.360 nan 0.000 0.453 292 A N 0.946 123.719 122.820 -0.079 0.000 1.908 292 A HA -0.184 4.136 4.320 0.001 0.000 0.218 292 A C 2.451 179.982 177.584 -0.089 0.000 1.181 292 A CA 1.965 53.961 52.037 -0.068 0.000 0.627 292 A CB -1.038 17.891 19.000 -0.119 0.000 0.818 292 A HN 0.343 nan 8.150 nan 0.000 0.445 293 V N -2.458 117.363 119.914 -0.155 0.000 2.407 293 V HA -0.309 3.812 4.120 0.001 0.000 0.248 293 V C 2.166 178.199 176.094 -0.103 0.000 1.055 293 V CA 2.293 64.498 62.300 -0.158 0.000 1.049 293 V CB -1.211 30.485 31.823 -0.212 0.000 0.662 293 V HN 0.605 nan 8.190 nan 0.000 0.455 294 Q N 0.314 120.059 119.800 -0.092 0.000 2.050 294 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 294 Q C 2.420 178.359 176.000 -0.102 0.000 0.980 294 Q CA 2.343 58.098 55.803 -0.080 0.000 0.840 294 Q CB -0.185 28.513 28.738 -0.067 0.000 0.898 294 Q HN 0.797 nan 8.270 nan 0.000 0.424 295 E N 0.287 120.422 120.200 -0.109 0.000 2.077 295 E HA -0.187 4.164 4.350 0.001 0.000 0.193 295 E C 1.927 178.370 176.600 -0.260 0.000 0.989 295 E CA 1.055 57.323 56.400 -0.219 0.000 0.800 295 E CB -0.089 29.524 29.700 -0.145 0.000 0.746 295 E HN 0.353 nan 8.360 nan 0.000 0.452 296 I N 0.817 121.371 120.570 -0.027 0.000 2.315 296 I HA -0.215 3.956 4.170 0.001 0.000 0.248 296 I C 2.304 178.413 176.117 -0.014 0.000 1.117 296 I CA 0.957 62.310 61.300 0.088 0.000 1.404 296 I CB -0.238 37.812 38.000 0.083 0.000 1.071 296 I HN 0.092 nan 8.210 nan 0.000 0.419 297 T N -0.059 114.455 114.554 -0.067 0.000 2.708 297 T HA -0.241 4.109 4.350 0.001 0.000 0.266 297 T C 1.832 176.467 174.700 -0.107 0.000 1.037 297 T CA 1.537 63.590 62.100 -0.079 0.000 1.146 297 T CB -0.256 68.583 68.868 -0.049 0.000 0.865 297 T HN 0.414 nan 8.240 nan 0.000 0.435 298 E N -0.308 119.820 120.200 -0.120 0.000 2.085 298 E HA -0.209 4.141 4.350 0.001 0.000 0.194 298 E C 2.021 178.533 176.600 -0.146 0.000 0.994 298 E CA 1.171 57.491 56.400 -0.133 0.000 0.801 298 E CB -0.193 29.409 29.700 -0.164 0.000 0.743 298 E HN 0.615 nan 8.360 nan 0.000 0.453 299 Y N 0.632 120.745 120.300 -0.312 0.000 2.163 299 Y HA -0.120 4.431 4.550 0.001 0.000 0.288 299 Y C 2.107 177.874 175.900 -0.221 0.000 1.136 299 Y CA 1.572 59.511 58.100 -0.268 0.000 1.147 299 Y CB -0.700 37.599 38.460 -0.267 0.000 0.987 299 Y HN 0.107 nan 8.280 nan 0.000 0.509 300 A N 0.625 123.218 122.820 -0.378 0.000 1.917 300 A HA -0.276 4.045 4.320 0.001 0.000 0.219 300 A C 2.205 179.298 177.584 -0.820 0.000 1.182 300 A CA 2.254 53.818 52.037 -0.788 0.000 0.633 300 A CB -0.683 17.723 19.000 -0.990 0.000 0.819 300 A HN 0.551 nan 8.150 nan 0.000 0.448 301 K N 0.162 120.319 120.400 -0.405 0.000 2.283 301 K HA -0.086 4.235 4.320 0.001 0.000 0.202 301 K C 2.053 178.617 176.600 -0.060 0.000 1.048 301 K CA 1.309 57.549 56.287 -0.078 0.000 0.948 301 K CB -0.130 32.370 32.500 0.001 0.000 0.742 301 K HN 0.693 nan 8.250 nan 0.000 0.458 302 S N 0.433 116.024 115.700 -0.182 0.000 2.558 302 S HA 0.072 4.543 4.470 0.001 0.000 0.217 302 S C 0.778 175.371 174.600 -0.011 0.000 0.975 302 S CA -0.243 57.902 58.200 -0.092 0.000 0.912 302 S CB -0.286 62.809 63.200 -0.175 0.000 0.776 302 S HN 0.091 nan 8.310 nan 0.000 0.526 303 I N 3.504 123.970 120.570 -0.174 0.000 2.494 303 I HA 0.217 4.388 4.170 0.001 0.000 0.289 303 I C -2.473 173.687 176.117 0.072 0.000 1.106 303 I CA -2.178 59.079 61.300 -0.072 0.000 1.369 303 I CB 0.307 38.209 38.000 -0.162 0.000 1.410 303 I HN -0.000 nan 8.210 nan 0.000 0.523 304 P HA 0.029 nan 4.420 nan 0.000 0.263 304 P C 0.874 178.206 177.300 0.054 0.000 1.195 304 P CA 0.686 63.796 63.100 0.017 0.000 0.762 304 P CB 0.661 32.319 31.700 -0.071 0.000 0.799 305 G N 2.604 111.438 108.800 0.056 0.000 2.234 305 G HA2 -0.364 3.597 3.960 0.001 0.000 0.235 305 G HA3 -0.364 3.597 3.960 0.001 0.000 0.235 305 G C 0.798 175.742 174.900 0.074 0.000 0.997 305 G CA 0.149 45.279 45.100 0.051 0.000 0.623 305 G HN 0.500 nan 8.290 nan 0.000 0.514 306 F N 2.166 122.106 119.950 -0.018 0.000 2.146 306 F HA 0.043 4.571 4.527 0.001 0.000 0.298 306 F C 2.682 178.473 175.800 -0.016 0.000 1.096 306 F CA 2.868 60.858 58.000 -0.017 0.000 1.275 306 F CB -0.154 38.828 39.000 -0.029 0.000 1.008 306 F HN 0.450 nan 8.300 nan 0.000 0.480 307 V N -1.517 118.474 119.914 0.128 0.000 2.970 307 V HA -0.169 3.952 4.120 0.001 0.000 0.260 307 V C 1.203 177.266 176.094 -0.052 0.000 1.100 307 V CA 2.121 64.440 62.300 0.032 0.000 1.122 307 V CB -1.435 30.439 31.823 0.085 0.000 0.721 307 V HN 0.427 nan 8.190 nan 0.000 0.483 308 N N 0.405 119.075 118.700 -0.051 0.000 2.467 308 N HA 0.172 4.913 4.740 0.001 0.000 0.184 308 N C 0.066 175.520 175.510 -0.092 0.000 1.106 308 N CA -0.194 52.822 53.050 -0.056 0.000 0.892 308 N CB 0.008 38.477 38.487 -0.031 0.000 0.969 308 N HN 0.307 nan 8.380 nan 0.000 0.454 309 L N 1.314 122.440 121.223 -0.162 0.000 2.452 309 L HA 0.081 4.422 4.340 0.001 0.000 0.267 309 L C 0.490 177.258 176.870 -0.170 0.000 1.188 309 L CA -0.281 54.447 54.840 -0.187 0.000 0.821 309 L CB 0.164 42.034 42.059 -0.314 0.000 1.102 309 L HN 0.075 nan 8.230 nan 0.000 0.470 310 D N 0.698 121.022 120.400 -0.126 0.000 2.533 310 D HA -0.070 4.570 4.640 0.001 0.000 0.236 310 D C 1.431 177.661 176.300 -0.116 0.000 1.137 310 D CA 0.287 54.230 54.000 -0.096 0.000 0.867 310 D CB 0.612 41.372 40.800 -0.067 0.000 1.170 310 D HN 0.476 nan 8.370 nan 0.000 0.474 311 L N 3.827 124.998 121.223 -0.086 0.000 2.081 311 L HA -0.253 4.088 4.340 0.001 0.000 0.212 311 L C 1.768 178.602 176.870 -0.060 0.000 1.080 311 L CA 1.468 56.263 54.840 -0.075 0.000 0.754 311 L CB -0.390 41.645 42.059 -0.039 0.000 0.893 311 L HN 0.615 nan 8.230 nan 0.000 0.433 312 N N -0.104 118.570 118.700 -0.045 0.000 2.166 312 N HA -0.201 4.540 4.740 0.001 0.000 0.186 312 N C 1.371 176.867 175.510 -0.023 0.000 1.019 312 N CA 1.568 54.605 53.050 -0.022 0.000 0.856 312 N CB 0.057 38.537 38.487 -0.012 0.000 0.993 312 N HN 0.281 nan 8.380 nan 0.000 0.426 313 D N -0.117 120.248 120.400 -0.059 0.000 2.162 313 D HA -0.072 4.569 4.640 0.001 0.000 0.203 313 D C 1.827 178.074 176.300 -0.089 0.000 0.967 313 D CA 0.599 54.562 54.000 -0.061 0.000 0.840 313 D CB -0.240 40.508 40.800 -0.088 0.000 0.972 313 D HN 0.422 nan 8.370 nan 0.000 0.482 314 Q N 0.294 119.973 119.800 -0.200 0.000 2.077 314 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 314 Q C 2.419 178.461 176.000 0.070 0.000 0.989 314 Q CA 1.907 57.557 55.803 -0.256 0.000 0.853 314 Q CB -0.216 28.323 28.738 -0.332 0.000 0.907 314 Q HN 0.369 nan 8.270 nan 0.000 0.418 315 V N -2.380 117.561 119.914 0.044 0.000 2.548 315 V HA -0.134 3.986 4.120 0.001 0.000 0.249 315 V C 1.958 178.105 176.094 0.089 0.000 1.055 315 V CA 1.950 64.293 62.300 0.071 0.000 1.065 315 V CB -0.901 30.944 31.823 0.036 0.000 0.681 315 V HN 0.205 nan 8.190 nan 0.000 0.462 316 T N 1.380 115.996 114.554 0.103 0.000 2.746 316 T HA -0.069 4.282 4.350 0.001 0.000 0.267 316 T C 1.869 176.726 174.700 0.262 0.000 1.039 316 T CA 2.011 64.227 62.100 0.194 0.000 1.142 316 T CB -0.408 68.557 68.868 0.160 0.000 0.866 316 T HN 0.338 nan 8.240 nan 0.000 0.444 317 L N 0.666 122.003 121.223 0.191 0.000 2.042 317 L HA -0.018 4.323 4.340 0.001 0.000 0.210 317 L C 2.217 179.207 176.870 0.200 0.000 1.076 317 L CA 1.388 56.356 54.840 0.213 0.000 0.749 317 L CB -1.108 41.111 42.059 0.267 0.000 0.893 317 L HN 0.219 nan 8.230 nan 0.000 0.432 318 L N -0.481 120.851 121.223 0.182 0.000 2.072 318 L HA -0.159 4.181 4.340 0.001 0.000 0.205 318 L C 2.512 179.391 176.870 0.015 0.000 1.079 318 L CA 1.549 56.446 54.840 0.095 0.000 0.752 318 L CB -1.053 41.069 42.059 0.104 0.000 0.906 318 L HN 0.358 nan 8.230 nan 0.000 0.436 319 K N -1.163 119.237 120.400 0.001 0.000 2.032 319 K HA -0.244 4.077 4.320 0.001 0.000 0.209 319 K C 2.063 178.540 176.600 -0.205 0.000 1.048 319 K CA 1.970 58.172 56.287 -0.142 0.000 0.927 319 K CB -0.365 32.011 32.500 -0.207 0.000 0.712 319 K HN 0.236 nan 8.250 nan 0.000 0.441 320 Y N -0.465 119.847 120.300 0.021 0.000 2.519 320 Y HA 0.125 4.675 4.550 0.001 0.000 0.287 320 Y C 2.229 178.139 175.900 0.018 0.000 1.128 320 Y CA 0.849 58.966 58.100 0.028 0.000 1.282 320 Y CB 0.311 38.788 38.460 0.029 0.000 1.027 320 Y HN 0.281 nan 8.280 nan 0.000 0.551 321 G N -0.777 108.091 108.800 0.114 0.000 2.656 321 G HA2 -0.057 3.904 3.960 0.001 0.000 0.211 321 G HA3 -0.057 3.904 3.960 0.001 0.000 0.211 321 G C 1.617 176.493 174.900 -0.040 0.000 1.137 321 G CA 0.719 45.847 45.100 0.046 0.000 0.802 321 G HN 0.282 nan 8.290 nan 0.000 0.527 322 V N -0.988 118.866 119.914 -0.100 0.000 2.343 322 V HA -0.188 3.932 4.120 0.001 0.000 0.247 322 V C 2.287 178.161 176.094 -0.366 0.000 1.051 322 V CA 2.271 64.432 62.300 -0.232 0.000 1.036 322 V CB -1.250 30.381 31.823 -0.319 0.000 0.654 322 V HN 0.362 nan 8.190 nan 0.000 0.451 323 H N 0.779 119.689 119.070 -0.267 0.000 2.389 323 H HA -0.018 4.539 4.556 0.001 0.000 0.299 323 H C 2.410 177.472 175.328 -0.443 0.000 1.081 323 H CA 1.903 57.685 56.048 -0.443 0.000 1.345 323 H CB -0.114 29.454 29.762 -0.322 0.000 1.393 323 H HN 0.542 nan 8.280 nan 0.000 0.520 324 E N 0.182 120.323 120.200 -0.099 0.000 2.085 324 E HA -0.159 4.192 4.350 0.001 0.000 0.194 324 E C 1.769 178.283 176.600 -0.143 0.000 0.994 324 E CA 1.065 57.413 56.400 -0.086 0.000 0.801 324 E CB 0.065 29.733 29.700 -0.053 0.000 0.743 324 E HN 0.376 nan 8.360 nan 0.000 0.453 325 I N 0.924 121.398 120.570 -0.160 0.000 2.252 325 I HA -0.225 3.946 4.170 0.001 0.000 0.245 325 I C 2.383 178.376 176.117 -0.206 0.000 1.102 325 I CA 1.218 62.430 61.300 -0.147 0.000 1.385 325 I CB -0.938 36.995 38.000 -0.112 0.000 1.064 325 I HN 0.160 nan 8.210 nan 0.000 0.414 326 I N -0.077 120.297 120.570 -0.326 0.000 2.163 326 I HA -0.358 3.813 4.170 0.001 0.000 0.243 326 I C 2.589 178.540 176.117 -0.277 0.000 1.085 326 I CA 1.677 62.746 61.300 -0.385 0.000 1.347 326 I CB -0.482 37.164 38.000 -0.590 0.000 1.044 326 I HN 0.107 nan 8.210 nan 0.000 0.408 327 Y N 0.643 120.863 120.300 -0.134 0.000 2.263 327 Y HA -0.161 4.390 4.550 0.001 0.000 0.292 327 Y C 2.851 178.675 175.900 -0.127 0.000 1.130 327 Y CA 0.990 58.994 58.100 -0.159 0.000 1.179 327 Y CB -1.637 36.669 38.460 -0.256 0.000 0.998 327 Y HN 0.122 nan 8.280 nan 0.000 0.532 328 T N 0.332 114.876 114.554 -0.017 0.000 2.635 328 T HA -0.265 4.085 4.350 0.001 0.000 0.267 328 T C 1.998 176.733 174.700 0.058 0.000 1.040 328 T CA 2.084 64.182 62.100 -0.003 0.000 1.156 328 T CB -0.404 68.514 68.868 0.084 0.000 0.863 328 T HN 0.288 nan 8.240 nan 0.000 0.430 329 M N 0.181 119.777 119.600 -0.007 0.000 2.254 329 M HA 0.114 4.595 4.480 0.001 0.000 0.265 329 M C 2.353 178.655 176.300 0.004 0.000 1.066 329 M CA 0.896 56.171 55.300 -0.043 0.000 1.123 329 M CB -0.433 32.027 32.600 -0.235 0.000 1.388 329 M HN 0.167 nan 8.290 nan 0.000 0.425 330 L N 0.447 121.683 121.223 0.021 0.000 2.042 330 L HA -0.230 4.111 4.340 0.001 0.000 0.210 330 L C 2.718 179.630 176.870 0.071 0.000 1.076 330 L CA 1.582 56.450 54.840 0.046 0.000 0.749 330 L CB -0.513 41.600 42.059 0.091 0.000 0.893 330 L HN 0.312 nan 8.230 nan 0.000 0.432 331 A N -0.827 122.071 122.820 0.130 0.000 1.948 331 A HA -0.256 4.065 4.320 0.001 0.000 0.220 331 A C 2.339 180.021 177.584 0.164 0.000 1.177 331 A CA 2.182 54.320 52.037 0.169 0.000 0.636 331 A CB -0.714 18.441 19.000 0.259 0.000 0.815 331 A HN 0.526 nan 8.150 nan 0.000 0.449 332 S N -0.353 115.442 115.700 0.158 0.000 2.420 332 S HA -0.079 4.392 4.470 0.001 0.000 0.237 332 S C 1.428 176.102 174.600 0.123 0.000 1.023 332 S CA 1.378 59.660 58.200 0.138 0.000 0.991 332 S CB -0.310 62.961 63.200 0.118 0.000 0.792 332 S HN 0.543 nan 8.310 nan 0.000 0.488 333 L N -0.146 121.145 121.223 0.113 0.000 2.607 333 L HA 0.310 4.651 4.340 0.001 0.000 0.228 333 L C 0.237 177.214 176.870 0.178 0.000 1.123 333 L CA 0.175 55.093 54.840 0.131 0.000 0.890 333 L CB -0.225 41.892 42.059 0.097 0.000 1.103 333 L HN 0.273 nan 8.230 nan 0.000 0.468 334 M N 0.677 120.378 119.600 0.170 0.000 2.404 334 M HA 0.274 4.755 4.480 0.001 0.000 0.338 334 M C -0.343 176.121 176.300 0.274 0.000 1.150 334 M CA -0.471 54.967 55.300 0.230 0.000 1.016 334 M CB 1.912 34.590 32.600 0.129 0.000 1.672 334 M HN 0.049 nan 8.290 nan 0.000 0.448 335 N N 1.396 120.314 118.700 0.363 0.000 3.201 335 N HA 0.372 5.112 4.740 0.001 0.000 0.344 335 N C -0.094 175.595 175.510 0.299 0.000 1.465 335 N CA -0.921 52.298 53.050 0.282 0.000 0.731 335 N CB 0.272 38.896 38.487 0.229 0.000 1.677 335 N HN 0.572 nan 8.380 nan 0.000 0.631 336 K N -1.662 118.854 120.400 0.194 0.000 2.288 336 K HA 0.073 4.394 4.320 0.001 0.000 0.201 336 K C -0.089 176.545 176.600 0.057 0.000 1.048 336 K CA 1.198 57.561 56.287 0.127 0.000 0.956 336 K CB -0.030 32.515 32.500 0.074 0.000 0.746 336 K HN 0.313 nan 8.250 nan 0.000 0.461 337 D N 0.500 120.991 120.400 0.152 0.000 2.271 337 D HA 0.128 4.768 4.640 0.001 0.000 0.206 337 D C 0.865 177.242 176.300 0.128 0.000 0.967 337 D CA 1.145 55.238 54.000 0.155 0.000 0.867 337 D CB 0.863 41.816 40.800 0.254 0.000 0.960 337 D HN 0.451 nan 8.370 nan 0.000 0.509 338 G N -0.840 108.099 108.800 0.232 0.000 2.348 338 G HA2 0.374 4.335 3.960 0.001 0.000 0.296 338 G HA3 0.374 4.335 3.960 0.001 0.000 0.296 338 G C -2.006 172.914 174.900 0.034 0.000 1.258 338 G CA -0.196 44.829 45.100 -0.125 0.000 0.868 338 G HN 0.052 nan 8.290 nan 0.000 0.488 339 V N -0.019 119.676 119.914 -0.366 0.000 2.760 339 V HA 0.683 4.804 4.120 0.001 0.000 0.309 339 V C -0.935 175.116 176.094 -0.072 0.000 1.077 339 V CA -0.936 61.326 62.300 -0.063 0.000 0.910 339 V CB 1.649 33.464 31.823 -0.014 0.000 1.008 339 V HN 0.758 nan 8.190 nan 0.000 0.424 340 L N 6.899 128.230 121.223 0.180 0.000 2.455 340 L HA 0.427 4.768 4.340 0.001 0.000 0.272 340 L C 0.167 177.124 176.870 0.146 0.000 1.174 340 L CA 0.685 55.667 54.840 0.237 0.000 0.869 340 L CB 0.492 42.690 42.059 0.232 0.000 1.130 340 L HN 0.681 nan 8.230 nan 0.000 0.474 341 I N -0.617 120.052 120.570 0.165 0.000 2.846 341 I HA 0.598 4.768 4.170 0.001 0.000 0.307 341 I C 0.328 176.547 176.117 0.169 0.000 1.053 341 I CA -0.897 60.498 61.300 0.158 0.000 1.050 341 I CB 1.919 40.026 38.000 0.179 0.000 1.239 341 I HN 0.566 nan 8.210 nan 0.000 0.439 342 S N 2.444 118.247 115.700 0.173 0.000 3.436 342 S HA -0.100 4.371 4.470 0.001 0.000 0.393 342 S C 0.655 175.315 174.600 0.100 0.000 0.914 342 S CA 1.490 59.789 58.200 0.164 0.000 1.317 342 S CB -2.104 61.222 63.200 0.210 0.000 0.920 342 S HN 1.922 nan 8.310 nan 0.000 0.564 343 E N -1.202 119.050 120.200 0.086 0.000 2.494 343 E HA -0.031 4.320 4.350 0.001 0.000 0.249 343 E C 1.972 178.614 176.600 0.071 0.000 1.184 343 E CA 1.655 58.094 56.400 0.065 0.000 0.727 343 E CB -2.450 27.276 29.700 0.044 0.000 1.281 343 E HN 2.678 nan 8.360 nan 0.000 0.405 344 G N -1.629 107.229 108.800 0.098 0.000 2.159 344 G HA2 -0.397 3.563 3.960 0.001 0.000 0.256 344 G HA3 -0.397 3.563 3.960 0.001 0.000 0.256 344 G C 1.111 176.077 174.900 0.109 0.000 0.977 344 G CA 1.139 46.307 45.100 0.113 0.000 0.652 344 G HN 0.953 nan 8.290 nan 0.000 0.531 345 Q N -0.348 119.505 119.800 0.090 0.000 2.123 345 Q HA 0.251 4.591 4.340 0.001 0.000 0.199 345 Q C 1.668 177.748 176.000 0.133 0.000 0.966 345 Q CA 1.099 56.944 55.803 0.069 0.000 0.845 345 Q CB 0.141 28.874 28.738 -0.009 0.000 0.907 345 Q HN 0.669 nan 8.270 nan 0.000 0.439 346 G N -0.518 108.388 108.800 0.178 0.000 2.537 346 G HA2 0.526 4.487 3.960 0.001 0.000 0.308 346 G HA3 0.526 4.487 3.960 0.001 0.000 0.308 346 G C -1.895 173.197 174.900 0.320 0.000 1.237 346 G CA -0.581 44.675 45.100 0.259 0.000 0.968 346 G HN 0.127 nan 8.290 nan 0.000 0.481 347 F N 1.371 121.416 119.950 0.159 0.000 2.553 347 F HA 0.628 5.156 4.527 0.001 0.000 0.335 347 F C -0.189 175.711 175.800 0.166 0.000 1.148 347 F CA -1.013 57.075 58.000 0.147 0.000 0.963 347 F CB 1.895 40.959 39.000 0.105 0.000 1.217 347 F HN 0.373 nan 8.300 nan 0.000 0.441 348 M N 6.395 125.847 119.600 -0.248 0.000 2.180 348 M HA 0.320 4.801 4.480 0.001 0.000 0.350 348 M C -0.158 176.016 176.300 -0.210 0.000 1.125 348 M CA -0.515 54.730 55.300 -0.092 0.000 1.031 348 M CB 1.405 34.067 32.600 0.104 0.000 1.623 348 M HN 0.741 nan 8.290 nan 0.000 0.451 349 T N 1.259 115.810 114.554 -0.005 0.000 2.913 349 T HA 0.242 4.593 4.350 0.001 0.000 0.297 349 T C 0.956 175.667 174.700 0.018 0.000 1.029 349 T CA -0.451 61.653 62.100 0.006 0.000 1.104 349 T CB 1.196 70.153 68.868 0.148 0.000 0.964 349 T HN 0.940 nan 8.240 nan 0.000 0.532 350 R N 0.824 121.194 120.500 -0.216 0.000 2.091 350 R HA -0.111 4.230 4.340 0.001 0.000 0.238 350 R C 2.038 178.229 176.300 -0.183 0.000 1.136 350 R CA 1.576 57.358 56.100 -0.531 0.000 0.959 350 R CB -0.115 29.602 30.300 -0.973 0.000 0.856 350 R HN 0.749 nan 8.270 nan 0.000 0.437 351 E N -0.273 119.889 120.200 -0.064 0.000 2.208 351 E HA -0.168 4.183 4.350 0.001 0.000 0.193 351 E C 1.624 178.279 176.600 0.092 0.000 0.988 351 E CA 0.625 57.032 56.400 0.013 0.000 0.828 351 E CB -0.222 29.502 29.700 0.040 0.000 0.763 351 E HN 0.324 nan 8.360 nan 0.000 0.478 352 F N 1.417 121.383 119.950 0.026 0.000 2.186 352 F HA -0.179 4.349 4.527 0.001 0.000 0.299 352 F C 1.893 177.726 175.800 0.055 0.000 1.090 352 F CA 0.798 58.827 58.000 0.048 0.000 1.307 352 F CB -0.041 38.993 39.000 0.058 0.000 1.019 352 F HN -0.049 nan 8.300 nan 0.000 0.489 353 L N 0.694 121.899 121.223 -0.030 0.000 2.056 353 L HA -0.162 4.179 4.340 0.001 0.000 0.207 353 L C 2.306 179.149 176.870 -0.044 0.000 1.078 353 L CA 1.689 56.501 54.840 -0.046 0.000 0.749 353 L CB -1.437 40.724 42.059 0.170 0.000 0.901 353 L HN 0.144 nan 8.230 nan 0.000 0.433 354 K N -0.545 119.844 120.400 -0.018 0.000 2.280 354 K HA -0.125 4.196 4.320 0.001 0.000 0.202 354 K C 2.018 178.595 176.600 -0.038 0.000 1.047 354 K CA 1.377 57.658 56.287 -0.010 0.000 0.942 354 K CB -0.029 32.462 32.500 -0.015 0.000 0.739 354 K HN 0.400 nan 8.250 nan 0.000 0.457 355 S N 0.032 115.675 115.700 -0.095 0.000 2.528 355 S HA 0.040 4.511 4.470 0.001 0.000 0.219 355 S C 0.610 175.132 174.600 -0.129 0.000 0.985 355 S CA -0.273 57.868 58.200 -0.097 0.000 0.914 355 S CB -0.001 63.151 63.200 -0.079 0.000 0.776 355 S HN -0.048 nan 8.310 nan 0.000 0.526 356 L N 3.728 124.847 121.223 -0.175 0.000 2.483 356 L HA 0.262 4.602 4.340 0.001 0.000 0.276 356 L C 1.010 177.893 176.870 0.022 0.000 1.213 356 L CA 0.059 54.835 54.840 -0.107 0.000 0.843 356 L CB 0.058 42.069 42.059 -0.080 0.000 1.107 356 L HN 0.459 nan 8.230 nan 0.000 0.487 357 R N 1.118 121.657 120.500 0.065 0.000 2.698 357 R HA 0.065 4.406 4.340 0.001 0.000 0.266 357 R C -0.007 176.351 176.300 0.097 0.000 1.026 357 R CA -0.596 55.553 56.100 0.082 0.000 1.102 357 R CB 0.027 30.384 30.300 0.096 0.000 0.978 357 R HN 0.286 nan 8.270 nan 0.000 0.436 358 K N 2.710 123.119 120.400 0.016 0.000 2.484 358 K HA 0.062 4.383 4.320 0.001 0.000 0.280 358 K C -1.713 174.814 176.600 -0.121 0.000 1.013 358 K CA -0.767 55.488 56.287 -0.054 0.000 1.029 358 K CB 0.545 33.006 32.500 -0.064 0.000 0.902 358 K HN 0.740 nan 8.250 nan 0.000 0.481 359 P HA 0.213 nan 4.420 nan 0.000 0.272 359 P C 0.516 177.673 177.300 -0.239 0.000 1.408 359 P CA 0.055 62.967 63.100 -0.314 0.000 0.996 359 P CB 0.109 31.556 31.700 -0.422 0.000 1.481 360 F N 0.537 120.537 119.950 0.085 0.000 2.407 360 F HA 0.096 4.623 4.527 0.001 0.000 0.299 360 F C 2.438 178.350 175.800 0.186 0.000 1.097 360 F CA 1.043 59.178 58.000 0.226 0.000 1.422 360 F CB -0.883 38.154 39.000 0.062 0.000 1.067 360 F HN 0.017 nan 8.300 nan 0.000 0.539 361 G N -0.777 108.142 108.800 0.199 0.000 2.708 361 G HA2 -0.137 3.823 3.960 0.001 0.000 0.210 361 G HA3 -0.137 3.823 3.960 0.001 0.000 0.210 361 G C 0.919 175.873 174.900 0.090 0.000 1.141 361 G CA 0.678 45.844 45.100 0.110 0.000 0.788 361 G HN 0.259 nan 8.290 nan 0.000 0.531 362 D N -0.836 119.598 120.400 0.057 0.000 2.433 362 D HA 0.125 4.766 4.640 0.001 0.000 0.211 362 D C 1.397 177.683 176.300 -0.024 0.000 1.114 362 D CA -0.421 53.565 54.000 -0.024 0.000 0.837 362 D CB 0.094 40.807 40.800 -0.144 0.000 0.984 362 D HN 0.277 nan 8.370 nan 0.000 0.505 363 F N 0.703 120.675 119.950 0.035 0.000 2.084 363 F HA -0.101 4.426 4.527 0.001 0.000 0.296 363 F C 2.360 178.223 175.800 0.105 0.000 1.111 363 F CA 1.106 59.149 58.000 0.071 0.000 1.224 363 F CB 0.043 39.133 39.000 0.151 0.000 0.991 363 F HN -0.116 nan 8.300 nan 0.000 0.471 364 M N -0.407 119.400 119.600 0.345 0.000 2.435 364 M HA -0.037 4.444 4.480 0.001 0.000 0.265 364 M C 1.856 178.343 176.300 0.312 0.000 1.104 364 M CA 0.907 56.369 55.300 0.270 0.000 1.140 364 M CB -0.169 32.627 32.600 0.327 0.000 1.372 364 M HN -0.075 nan 8.290 nan 0.000 0.456 365 E N 0.745 121.123 120.200 0.297 0.000 2.070 365 E HA -0.147 4.203 4.350 0.001 0.000 0.197 365 E C -0.990 175.745 176.600 0.225 0.000 1.004 365 E CA 1.963 58.537 56.400 0.290 0.000 0.805 365 E CB -1.301 28.486 29.700 0.145 0.000 0.744 365 E HN 0.298 nan 8.360 nan 0.000 0.451 366 P HA -0.115 nan 4.420 nan 0.000 0.222 366 P C 0.668 178.012 177.300 0.074 0.000 1.147 366 P CA 1.340 64.486 63.100 0.076 0.000 0.790 366 P CB 0.111 31.814 31.700 0.006 0.000 0.780 367 K N -0.619 119.787 120.400 0.010 0.000 2.062 367 K HA -0.009 4.312 4.320 0.001 0.000 0.205 367 K C 1.920 178.540 176.600 0.035 0.000 1.051 367 K CA 1.225 57.475 56.287 -0.062 0.000 0.941 367 K CB -1.143 31.222 32.500 -0.224 0.000 0.719 367 K HN 0.120 nan 8.250 nan 0.000 0.440 368 F N 1.284 121.296 119.950 0.104 0.000 2.134 368 F HA -0.164 4.364 4.527 0.001 0.000 0.299 368 F C 2.099 177.956 175.800 0.096 0.000 1.097 368 F CA 1.254 59.314 58.000 0.100 0.000 1.264 368 F CB -0.079 38.967 39.000 0.076 0.000 1.001 368 F HN 0.117 nan 8.300 nan 0.000 0.479 369 E N -0.266 120.104 120.200 0.283 0.000 2.051 369 E HA -0.245 4.106 4.350 0.001 0.000 0.192 369 E C 2.003 178.705 176.600 0.169 0.000 0.991 369 E CA 1.479 57.992 56.400 0.188 0.000 0.799 369 E CB -0.411 29.377 29.700 0.147 0.000 0.748 369 E HN 0.402 nan 8.360 nan 0.000 0.449 370 F N 1.518 121.508 119.950 0.066 0.000 2.091 370 F HA -0.259 4.269 4.527 0.001 0.000 0.299 370 F C 2.113 177.978 175.800 0.109 0.000 1.103 370 F CA 1.670 59.704 58.000 0.057 0.000 1.228 370 F CB -0.373 38.622 39.000 -0.008 0.000 0.984 370 F HN -0.033 nan 8.300 nan 0.000 0.477 371 A N 0.351 123.181 122.820 0.017 0.000 1.902 371 A HA -0.131 4.190 4.320 0.001 0.000 0.217 371 A C 2.382 179.969 177.584 0.005 0.000 1.181 371 A CA 2.258 54.291 52.037 -0.007 0.000 0.623 371 A CB -1.691 17.384 19.000 0.125 0.000 0.818 371 A HN 0.597 nan 8.150 nan 0.000 0.443 372 V N -1.308 118.641 119.914 0.058 0.000 2.407 372 V HA -0.225 3.896 4.120 0.001 0.000 0.248 372 V C 1.978 178.059 176.094 -0.021 0.000 1.055 372 V CA 2.524 64.852 62.300 0.047 0.000 1.049 372 V CB -0.770 31.099 31.823 0.077 0.000 0.662 372 V HN 0.522 nan 8.190 nan 0.000 0.455 373 K N -0.629 119.737 120.400 -0.057 0.000 2.097 373 K HA -0.018 4.303 4.320 0.001 0.000 0.205 373 K C 2.016 178.527 176.600 -0.148 0.000 1.050 373 K CA 1.822 58.056 56.287 -0.087 0.000 0.938 373 K CB -0.362 32.099 32.500 -0.065 0.000 0.718 373 K HN 0.591 nan 8.250 nan 0.000 0.442 374 F N 2.398 122.080 119.950 -0.447 0.000 2.146 374 F HA -0.171 4.356 4.527 0.001 0.000 0.298 374 F C 1.744 177.379 175.800 -0.274 0.000 1.096 374 F CA 1.247 58.955 58.000 -0.488 0.000 1.275 374 F CB 0.038 38.512 39.000 -0.876 0.000 1.008 374 F HN 0.026 nan 8.300 nan 0.000 0.480 375 N N 0.710 119.343 118.700 -0.112 0.000 2.309 375 N HA -0.096 4.645 4.740 0.001 0.000 0.182 375 N C 1.829 177.248 175.510 -0.151 0.000 1.018 375 N CA 1.063 54.047 53.050 -0.111 0.000 0.876 375 N CB -0.611 37.884 38.487 0.013 0.000 0.972 375 N HN 0.381 nan 8.380 nan 0.000 0.434 376 A N 0.348 123.082 122.820 -0.143 0.000 2.070 376 A HA -0.053 4.268 4.320 0.001 0.000 0.220 376 A C 1.809 179.284 177.584 -0.181 0.000 1.159 376 A CA 0.732 52.694 52.037 -0.126 0.000 0.656 376 A CB -0.332 18.614 19.000 -0.091 0.000 0.800 376 A HN 0.098 nan 8.150 nan 0.000 0.453 377 L N -0.275 120.770 121.223 -0.296 0.000 2.362 377 L HA -0.060 4.281 4.340 0.001 0.000 0.219 377 L C 0.683 177.348 176.870 -0.341 0.000 1.134 377 L CA 1.232 55.850 54.840 -0.370 0.000 0.807 377 L CB -1.246 40.466 42.059 -0.578 0.000 0.927 377 L HN 0.584 nan 8.230 nan 0.000 0.447 378 E N -0.746 119.301 120.200 -0.255 0.000 2.269 378 E HA -0.247 4.104 4.350 0.001 0.000 0.223 378 E C -0.187 176.359 176.600 -0.091 0.000 1.244 378 E CA -0.206 56.114 56.400 -0.132 0.000 0.713 378 E CB -1.550 28.123 29.700 -0.046 0.000 1.178 378 E HN 0.105 nan 8.360 nan 0.000 0.370 379 L N 1.498 122.589 121.223 -0.221 0.000 2.483 379 L HA 0.103 4.444 4.340 0.001 0.000 0.275 379 L C 1.019 177.889 176.870 0.001 0.000 1.220 379 L CA 0.702 55.470 54.840 -0.119 0.000 0.833 379 L CB 0.283 42.184 42.059 -0.264 0.000 1.102 379 L HN 0.233 nan 8.230 nan 0.000 0.490 380 D N -0.651 119.779 120.400 0.049 0.000 2.506 380 D HA 0.199 4.840 4.640 0.001 0.000 0.254 380 D C 0.348 176.652 176.300 0.005 0.000 1.089 380 D CA -0.536 53.479 54.000 0.025 0.000 1.050 380 D CB 0.427 41.225 40.800 -0.004 0.000 1.221 380 D HN 0.391 nan 8.370 nan 0.000 0.589 381 D N -0.310 120.100 120.400 0.017 0.000 2.123 381 D HA -0.140 4.501 4.640 0.001 0.000 0.196 381 D C 1.846 178.029 176.300 -0.195 0.000 0.992 381 D CA 1.263 55.210 54.000 -0.088 0.000 0.833 381 D CB -0.124 40.766 40.800 0.150 0.000 0.954 381 D HN 0.313 nan 8.370 nan 0.000 0.455 382 S N 0.867 116.525 115.700 -0.070 0.000 2.370 382 S HA -0.155 4.316 4.470 0.001 0.000 0.226 382 S C 1.466 176.048 174.600 -0.031 0.000 1.033 382 S CA 1.146 59.285 58.200 -0.100 0.000 1.011 382 S CB -0.162 62.877 63.200 -0.268 0.000 0.852 382 S HN 0.264 nan 8.310 nan 0.000 0.457 383 D N 1.138 121.537 120.400 -0.002 0.000 2.097 383 D HA -0.058 4.583 4.640 0.001 0.000 0.195 383 D C 1.904 178.273 176.300 0.115 0.000 0.989 383 D CA 0.735 54.780 54.000 0.075 0.000 0.827 383 D CB -0.403 40.455 40.800 0.096 0.000 0.966 383 D HN 0.196 nan 8.370 nan 0.000 0.456 384 L N 1.323 122.581 121.223 0.059 0.000 2.042 384 L HA -0.106 4.234 4.340 0.001 0.000 0.210 384 L C 2.544 179.491 176.870 0.129 0.000 1.076 384 L CA 1.103 56.035 54.840 0.154 0.000 0.749 384 L CB -1.481 40.641 42.059 0.106 0.000 0.893 384 L HN -0.053 nan 8.230 nan 0.000 0.432 385 A N -0.139 122.590 122.820 -0.152 0.000 1.892 385 A HA -0.235 4.086 4.320 0.001 0.000 0.218 385 A C 2.290 180.051 177.584 0.296 0.000 1.188 385 A CA 2.248 54.302 52.037 0.028 0.000 0.631 385 A CB -0.698 18.297 19.000 -0.009 0.000 0.822 385 A HN 0.440 nan 8.150 nan 0.000 0.447 386 I N -2.532 118.186 120.570 0.247 0.000 2.333 386 I HA -0.118 4.053 4.170 0.001 0.000 0.246 386 I C 2.324 178.619 176.117 0.298 0.000 1.106 386 I CA 1.123 62.583 61.300 0.267 0.000 1.411 386 I CB -0.486 37.648 38.000 0.224 0.000 1.082 386 I HN 0.352 nan 8.210 nan 0.000 0.420 387 F N 2.225 122.280 119.950 0.175 0.000 2.063 387 F HA -0.276 4.251 4.527 0.001 0.000 0.298 387 F C 2.271 178.178 175.800 0.177 0.000 1.109 387 F CA 1.775 59.883 58.000 0.180 0.000 1.212 387 F CB -0.364 38.756 39.000 0.200 0.000 0.973 387 F HN -0.103 nan 8.300 nan 0.000 0.480 388 I N -0.098 120.569 120.570 0.162 0.000 2.286 388 I HA -0.291 3.880 4.170 0.001 0.000 0.248 388 I C 2.634 178.824 176.117 0.123 0.000 1.115 388 I CA 1.182 62.528 61.300 0.077 0.000 1.392 388 I CB -0.808 37.297 38.000 0.174 0.000 1.065 388 I HN 0.251 nan 8.210 nan 0.000 0.418 389 A N 0.243 123.210 122.820 0.245 0.000 1.902 389 A HA -0.166 4.155 4.320 0.001 0.000 0.217 389 A C 2.426 180.059 177.584 0.082 0.000 1.181 389 A CA 1.819 53.961 52.037 0.176 0.000 0.623 389 A CB -1.016 18.098 19.000 0.189 0.000 0.818 389 A HN 0.228 nan 8.150 nan 0.000 0.443 390 V N 0.247 120.195 119.914 0.058 0.000 2.282 390 V HA -0.317 3.803 4.120 0.001 0.000 0.249 390 V C 2.435 178.501 176.094 -0.046 0.000 1.057 390 V CA 2.254 64.566 62.300 0.020 0.000 1.032 390 V CB -0.725 31.115 31.823 0.028 0.000 0.645 390 V HN 0.586 nan 8.190 nan 0.000 0.447 391 I N -0.549 119.928 120.570 -0.154 0.000 2.226 391 I HA -0.255 3.916 4.170 0.001 0.000 0.245 391 I C 2.277 178.369 176.117 -0.041 0.000 1.100 391 I CA 1.757 62.964 61.300 -0.155 0.000 1.374 391 I CB -0.313 37.522 38.000 -0.275 0.000 1.057 391 I HN 0.237 nan 8.210 nan 0.000 0.413 392 I N 0.223 120.792 120.570 -0.002 0.000 2.208 392 I HA -0.254 3.916 4.170 0.001 0.000 0.245 392 I C 1.210 177.387 176.117 0.100 0.000 1.097 392 I CA 1.295 62.624 61.300 0.048 0.000 1.363 392 I CB -0.137 37.874 38.000 0.019 0.000 1.051 392 I HN 0.143 nan 8.210 nan 0.000 0.413 393 L N 1.273 122.550 121.223 0.090 0.000 2.873 393 L HA 0.106 4.447 4.340 0.001 0.000 0.236 393 L C 0.203 177.113 176.870 0.068 0.000 1.375 393 L CA 0.160 55.066 54.840 0.110 0.000 1.239 393 L CB -0.496 41.635 42.059 0.120 0.000 1.603 393 L HN -0.008 nan 8.230 nan 0.000 0.430 394 S N -0.144 115.589 115.700 0.054 0.000 2.411 394 S HA 0.249 4.719 4.470 0.001 0.000 0.294 394 S C 1.379 175.990 174.600 0.019 0.000 1.115 394 S CA -0.397 57.820 58.200 0.027 0.000 1.071 394 S CB 1.447 64.656 63.200 0.015 0.000 0.967 394 S HN 0.548 nan 8.310 nan 0.000 0.488 395 G N 1.813 110.620 108.800 0.012 0.000 2.776 395 G HA2 -0.098 3.862 3.960 0.001 0.000 0.209 395 G HA3 -0.098 3.862 3.960 0.001 0.000 0.209 395 G C 0.647 175.535 174.900 -0.021 0.000 1.145 395 G CA 0.113 45.213 45.100 -0.000 0.000 0.791 395 G HN 0.772 nan 8.290 nan 0.000 0.530 396 D N -0.154 120.228 120.400 -0.030 0.000 2.427 396 D HA 0.068 4.709 4.640 0.001 0.000 0.224 396 D C 0.418 176.656 176.300 -0.104 0.000 1.157 396 D CA -0.510 53.458 54.000 -0.053 0.000 0.828 396 D CB 0.148 40.926 40.800 -0.037 0.000 0.974 396 D HN -0.079 nan 8.370 nan 0.000 0.498 397 R N 1.565 121.988 120.500 -0.128 0.000 2.543 397 R HA 0.336 4.677 4.340 0.001 0.000 0.277 397 R C -2.324 173.777 176.300 -0.331 0.000 1.074 397 R CA -1.970 53.957 56.100 -0.288 0.000 1.076 397 R CB -0.587 29.578 30.300 -0.226 0.000 0.993 397 R HN 0.098 nan 8.270 nan 0.000 0.459 398 P HA 0.063 nan 4.420 nan 0.000 0.266 398 P C 0.522 177.712 177.300 -0.182 0.000 1.195 398 P CA 0.478 63.391 63.100 -0.312 0.000 0.768 398 P CB 0.510 32.021 31.700 -0.315 0.000 0.838 399 G N 0.951 109.706 108.800 -0.075 0.000 2.147 399 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 399 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 399 G C -0.243 174.652 174.900 -0.009 0.000 1.005 399 G CA -0.545 44.547 45.100 -0.014 0.000 0.713 399 G HN 0.479 nan 8.290 nan 0.000 0.515 400 L N 0.134 121.338 121.223 -0.032 0.000 2.331 400 L HA 0.553 4.893 4.340 0.001 0.000 0.278 400 L C 1.606 178.464 176.870 -0.021 0.000 1.106 400 L CA -0.500 54.326 54.840 -0.024 0.000 0.824 400 L CB 1.065 43.102 42.059 -0.035 0.000 1.142 400 L HN 0.028 nan 8.230 nan 0.000 0.443 401 L N 3.187 124.398 121.223 -0.020 0.000 2.034 401 L HA 0.068 4.408 4.340 0.001 0.000 0.203 401 L C 0.637 177.494 176.870 -0.022 0.000 1.074 401 L CA 1.290 56.118 54.840 -0.020 0.000 0.748 401 L CB -0.494 41.552 42.059 -0.022 0.000 0.905 401 L HN 0.621 nan 8.230 nan 0.000 0.439 402 N N -0.041 118.642 118.700 -0.027 0.000 2.800 402 N HA 0.158 4.898 4.740 0.001 0.000 0.240 402 N C 1.087 176.583 175.510 -0.024 0.000 1.096 402 N CA 0.081 53.116 53.050 -0.025 0.000 0.877 402 N CB 1.676 40.145 38.487 -0.030 0.000 1.138 402 N HN 0.059 nan 8.380 nan 0.000 0.509 403 V N -0.216 119.688 119.914 -0.018 0.000 2.515 403 V HA -0.109 4.012 4.120 0.001 0.000 0.250 403 V C 2.167 178.256 176.094 -0.007 0.000 1.058 403 V CA 1.223 63.515 62.300 -0.014 0.000 1.064 403 V CB -0.188 31.626 31.823 -0.014 0.000 0.675 403 V HN 0.289 nan 8.190 nan 0.000 0.461 404 K N 1.012 121.408 120.400 -0.007 0.000 2.002 404 K HA -0.075 4.246 4.320 0.001 0.000 0.209 404 K C 0.424 177.023 176.600 -0.000 0.000 1.048 404 K CA 2.206 58.492 56.287 -0.002 0.000 0.930 404 K CB -1.601 30.897 32.500 -0.002 0.000 0.714 404 K HN 0.457 nan 8.250 nan 0.000 0.438 405 P HA -0.135 nan 4.420 nan 0.000 0.216 405 P C 1.492 178.792 177.300 0.001 0.000 1.150 405 P CA 1.297 64.392 63.100 -0.008 0.000 0.843 405 P CB -0.044 31.643 31.700 -0.023 0.000 0.787 406 I N -0.569 120.001 120.570 -0.000 0.000 2.202 406 I HA -0.218 3.953 4.170 0.001 0.000 0.242 406 I C 2.342 178.477 176.117 0.031 0.000 1.091 406 I CA 1.509 62.819 61.300 0.018 0.000 1.368 406 I CB -0.709 37.299 38.000 0.013 0.000 1.058 406 I HN -0.044 nan 8.210 nan 0.000 0.410 407 E N 0.790 121.004 120.200 0.023 0.000 2.118 407 E HA -0.249 4.101 4.350 0.001 0.000 0.195 407 E C 1.699 178.319 176.600 0.034 0.000 0.992 407 E CA 1.468 57.885 56.400 0.028 0.000 0.804 407 E CB -0.047 29.666 29.700 0.021 0.000 0.741 407 E HN 0.444 nan 8.360 nan 0.000 0.458 408 D N 0.344 120.760 120.400 0.027 0.000 2.117 408 D HA -0.134 4.507 4.640 0.001 0.000 0.197 408 D C 1.923 178.246 176.300 0.037 0.000 0.987 408 D CA 0.857 54.874 54.000 0.028 0.000 0.829 408 D CB -0.170 40.642 40.800 0.019 0.000 0.961 408 D HN 0.200 nan 8.370 nan 0.000 0.460 409 I N 0.565 121.160 120.570 0.042 0.000 2.226 409 I HA -0.256 3.915 4.170 0.001 0.000 0.245 409 I C 2.577 178.735 176.117 0.068 0.000 1.100 409 I CA 1.044 62.378 61.300 0.056 0.000 1.374 409 I CB -0.204 37.838 38.000 0.070 0.000 1.057 409 I HN 0.003 nan 8.210 nan 0.000 0.413 410 Q N 0.682 120.523 119.800 0.068 0.000 2.079 410 Q HA -0.223 4.117 4.340 0.001 0.000 0.200 410 Q C 1.731 177.782 176.000 0.085 0.000 0.974 410 Q CA 1.623 57.473 55.803 0.077 0.000 0.840 410 Q CB 0.056 28.835 28.738 0.068 0.000 0.898 410 Q HN 0.458 nan 8.270 nan 0.000 0.430 411 D N 0.315 120.759 120.400 0.073 0.000 2.123 411 D HA -0.170 4.471 4.640 0.001 0.000 0.196 411 D C 1.570 177.914 176.300 0.074 0.000 0.992 411 D CA 1.175 55.221 54.000 0.077 0.000 0.833 411 D CB -0.395 40.440 40.800 0.059 0.000 0.954 411 D HN 0.246 nan 8.370 nan 0.000 0.455 412 N N -0.143 118.595 118.700 0.062 0.000 2.142 412 N HA -0.115 4.626 4.740 0.001 0.000 0.186 412 N C 1.604 177.157 175.510 0.073 0.000 1.023 412 N CA 0.479 53.563 53.050 0.057 0.000 0.852 412 N CB -0.165 38.350 38.487 0.047 0.000 0.998 412 N HN -0.042 nan 8.380 nan 0.000 0.424 413 L N 0.325 121.602 121.223 0.090 0.000 2.046 413 L HA -0.062 4.279 4.340 0.001 0.000 0.208 413 L C 1.974 178.929 176.870 0.142 0.000 1.077 413 L CA 1.067 55.975 54.840 0.114 0.000 0.747 413 L CB -1.256 40.874 42.059 0.118 0.000 0.896 413 L HN 0.267 nan 8.230 nan 0.000 0.432 414 L N -0.616 120.701 121.223 0.157 0.000 2.012 414 L HA -0.240 4.101 4.340 0.001 0.000 0.210 414 L C 2.648 179.599 176.870 0.136 0.000 1.073 414 L CA 1.611 56.590 54.840 0.231 0.000 0.748 414 L CB -1.154 41.053 42.059 0.246 0.000 0.891 414 L HN 0.428 nan 8.230 nan 0.000 0.431 415 Q N -1.342 118.495 119.800 0.062 0.000 2.096 415 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 415 Q C 2.228 178.220 176.000 -0.013 0.000 0.982 415 Q CA 1.799 57.593 55.803 -0.014 0.000 0.850 415 Q CB -0.255 28.484 28.738 0.002 0.000 0.901 415 Q HN 0.582 nan 8.270 nan 0.000 0.422 416 A N 0.987 123.832 122.820 0.041 0.000 1.898 416 A HA -0.147 4.174 4.320 0.001 0.000 0.216 416 A C 2.011 179.637 177.584 0.070 0.000 1.181 416 A CA 0.799 52.869 52.037 0.054 0.000 0.620 416 A CB -0.650 18.398 19.000 0.081 0.000 0.819 416 A HN 0.367 nan 8.150 nan 0.000 0.442 417 L N -0.405 120.892 121.223 0.122 0.000 1.994 417 L HA -0.212 4.128 4.340 0.001 0.000 0.208 417 L C 2.601 179.530 176.870 0.099 0.000 1.071 417 L CA 2.578 57.529 54.840 0.185 0.000 0.745 417 L CB -0.522 41.742 42.059 0.342 0.000 0.892 417 L HN 0.711 nan 8.230 nan 0.000 0.431 418 E N -0.222 119.910 120.200 -0.113 0.000 2.110 418 E HA -0.293 4.058 4.350 0.001 0.000 0.193 418 E C 2.205 178.693 176.600 -0.187 0.000 0.988 418 E CA 1.337 57.476 56.400 -0.435 0.000 0.804 418 E CB -0.109 28.967 29.700 -1.039 0.000 0.745 418 E HN 0.381 nan 8.360 nan 0.000 0.458 419 L N 1.182 122.339 121.223 -0.111 0.000 2.027 419 L HA -0.181 4.159 4.340 0.001 0.000 0.206 419 L C 2.498 179.357 176.870 -0.018 0.000 1.074 419 L CA 2.213 57.019 54.840 -0.058 0.000 0.745 419 L CB -0.830 41.206 42.059 -0.038 0.000 0.898 419 L HN 0.212 nan 8.230 nan 0.000 0.433 420 Q N -0.683 119.123 119.800 0.011 0.000 2.061 420 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 420 Q C 2.033 178.064 176.000 0.051 0.000 0.984 420 Q CA 2.172 57.992 55.803 0.027 0.000 0.846 420 Q CB -0.587 28.184 28.738 0.056 0.000 0.902 420 Q HN 0.425 nan 8.270 nan 0.000 0.421 421 L N 0.654 121.937 121.223 0.099 0.000 2.042 421 L HA -0.141 4.200 4.340 0.001 0.000 0.210 421 L C 2.167 179.115 176.870 0.129 0.000 1.076 421 L CA 1.935 56.881 54.840 0.177 0.000 0.749 421 L CB -0.834 41.324 42.059 0.165 0.000 0.893 421 L HN 0.253 nan 8.230 nan 0.000 0.432 422 K N -0.890 119.538 120.400 0.047 0.000 2.057 422 K HA -0.126 4.194 4.320 0.001 0.000 0.207 422 K C 2.071 178.676 176.600 0.009 0.000 1.049 422 K CA 1.114 57.414 56.287 0.021 0.000 0.931 422 K CB -0.219 32.272 32.500 -0.015 0.000 0.714 422 K HN 0.250 nan 8.250 nan 0.000 0.440 423 L N 0.593 121.810 121.223 -0.010 0.000 2.072 423 L HA -0.138 4.202 4.340 0.001 0.000 0.205 423 L C 2.277 179.104 176.870 -0.072 0.000 1.079 423 L CA 1.104 55.923 54.840 -0.036 0.000 0.752 423 L CB -0.379 41.655 42.059 -0.041 0.000 0.906 423 L HN 0.332 nan 8.230 nan 0.000 0.436 424 N N -1.379 117.260 118.700 -0.103 0.000 2.424 424 N HA -0.079 4.662 4.740 0.001 0.000 0.178 424 N C 0.214 175.436 175.510 -0.480 0.000 1.060 424 N CA 0.212 53.093 53.050 -0.282 0.000 0.901 424 N CB 0.438 38.736 38.487 -0.314 0.000 0.979 424 N HN 0.357 nan 8.380 nan 0.000 0.451 425 H N 0.402 119.452 119.070 -0.034 0.000 2.348 425 H HA 0.214 4.771 4.556 0.001 0.000 0.232 425 H C -1.751 173.561 175.328 -0.026 0.000 1.419 425 H CA -1.318 54.709 56.048 -0.034 0.000 1.416 425 H CB 1.543 31.282 29.762 -0.038 0.000 1.510 425 H HN 0.327 nan 8.280 nan 0.000 0.507 426 P HA -0.144 nan 4.420 nan 0.000 0.220 426 P C 1.048 178.366 177.300 0.029 0.000 1.148 426 P CA 0.977 64.090 63.100 0.021 0.000 0.803 426 P CB 0.552 32.249 31.700 -0.005 0.000 0.782 427 E N -0.171 120.052 120.200 0.039 0.000 2.418 427 E HA 0.007 4.358 4.350 0.001 0.000 0.197 427 E C 0.723 177.336 176.600 0.022 0.000 1.026 427 E CA 0.555 56.971 56.400 0.027 0.000 0.862 427 E CB -0.077 29.638 29.700 0.024 0.000 0.799 427 E HN 0.150 nan 8.360 nan 0.000 0.518 428 S N 0.034 115.754 115.700 0.034 0.000 2.614 428 S HA 0.234 4.705 4.470 0.001 0.000 0.288 428 S C 0.620 175.235 174.600 0.025 0.000 1.137 428 S CA -0.454 57.753 58.200 0.012 0.000 0.992 428 S CB 1.464 64.649 63.200 -0.025 0.000 1.026 428 S HN 0.063 nan 8.310 nan 0.000 0.486 429 S N 3.789 119.502 115.700 0.021 0.000 2.503 429 S HA 0.086 4.557 4.470 0.001 0.000 0.217 429 S C 1.131 175.758 174.600 0.046 0.000 0.999 429 S CA -0.024 58.196 58.200 0.033 0.000 0.914 429 S CB -0.221 62.995 63.200 0.027 0.000 0.782 429 S HN 0.771 nan 8.310 nan 0.000 0.520 430 Q N 0.410 120.227 119.800 0.027 0.000 2.403 430 Q HA 0.340 4.680 4.340 0.001 0.000 0.203 430 Q C 1.683 177.700 176.000 0.027 0.000 0.932 430 Q CA -0.063 55.758 55.803 0.030 0.000 0.945 430 Q CB -0.136 28.607 28.738 0.007 0.000 1.045 430 Q HN 0.498 nan 8.270 nan 0.000 0.511 431 L N -0.145 121.089 121.223 0.018 0.000 2.017 431 L HA -0.195 4.146 4.340 0.001 0.000 0.208 431 L C 2.117 179.016 176.870 0.048 0.000 1.073 431 L CA 1.245 56.069 54.840 -0.027 0.000 0.745 431 L CB -0.242 41.762 42.059 -0.093 0.000 0.894 431 L HN 0.295 nan 8.230 nan 0.000 0.432 432 F N 0.644 120.585 119.950 -0.015 0.000 2.095 432 F HA -0.275 4.253 4.527 0.001 0.000 0.298 432 F C 2.393 178.222 175.800 0.049 0.000 1.104 432 F CA 1.589 59.607 58.000 0.030 0.000 1.232 432 F CB -0.476 38.549 39.000 0.043 0.000 0.987 432 F HN 0.060 nan 8.300 nan 0.000 0.475 433 A N -0.010 122.808 122.820 -0.004 0.000 1.933 433 A HA -0.186 4.135 4.320 0.001 0.000 0.218 433 A C 2.269 179.812 177.584 -0.069 0.000 1.175 433 A CA 1.763 53.753 52.037 -0.078 0.000 0.628 433 A CB -0.670 18.346 19.000 0.027 0.000 0.814 433 A HN 0.466 nan 8.150 nan 0.000 0.444 434 K N -0.913 119.464 120.400 -0.038 0.000 2.057 434 K HA -0.068 4.252 4.320 0.001 0.000 0.206 434 K C 1.762 178.357 176.600 -0.007 0.000 1.050 434 K CA 1.069 57.340 56.287 -0.026 0.000 0.935 434 K CB -0.298 32.172 32.500 -0.050 0.000 0.715 434 K HN 0.289 nan 8.250 nan 0.000 0.439 435 L N 1.308 122.507 121.223 -0.039 0.000 2.042 435 L HA -0.167 4.173 4.340 0.001 0.000 0.210 435 L C 2.028 178.999 176.870 0.168 0.000 1.076 435 L CA 1.542 56.407 54.840 0.042 0.000 0.749 435 L CB -0.688 41.369 42.059 -0.003 0.000 0.893 435 L HN 0.197 nan 8.230 nan 0.000 0.432 436 L N -1.151 120.048 121.223 -0.040 0.000 2.042 436 L HA -0.262 4.079 4.340 0.001 0.000 0.210 436 L C 2.579 179.478 176.870 0.049 0.000 1.076 436 L CA 1.512 56.324 54.840 -0.046 0.000 0.749 436 L CB -0.605 41.330 42.059 -0.207 0.000 0.893 436 L HN 0.468 nan 8.230 nan 0.000 0.432 437 Q N 0.419 120.249 119.800 0.049 0.000 2.079 437 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 437 Q C 2.096 178.189 176.000 0.155 0.000 0.974 437 Q CA 1.221 57.071 55.803 0.079 0.000 0.840 437 Q CB 0.144 28.916 28.738 0.056 0.000 0.898 437 Q HN 0.309 nan 8.270 nan 0.000 0.430 438 K N 0.486 121.026 120.400 0.235 0.000 2.113 438 K HA -0.148 4.173 4.320 0.001 0.000 0.208 438 K C 2.043 178.859 176.600 0.360 0.000 1.047 438 K CA 1.553 58.074 56.287 0.390 0.000 0.928 438 K CB -0.439 32.387 32.500 0.543 0.000 0.716 438 K HN 0.413 nan 8.250 nan 0.000 0.446 439 M N 0.245 120.034 119.600 0.315 0.000 2.159 439 M HA -0.124 4.357 4.480 0.001 0.000 0.263 439 M C 2.042 178.389 176.300 0.079 0.000 1.063 439 M CA 1.584 56.981 55.300 0.161 0.000 1.110 439 M CB -0.602 32.038 32.600 0.067 0.000 1.374 439 M HN 0.059 nan 8.290 nan 0.000 0.411 440 T N 0.175 114.781 114.554 0.085 0.000 2.737 440 T HA -0.128 4.223 4.350 0.001 0.000 0.265 440 T C 1.274 176.007 174.700 0.054 0.000 1.038 440 T CA 1.436 63.569 62.100 0.056 0.000 1.144 440 T CB -0.404 68.494 68.868 0.051 0.000 0.866 440 T HN 0.310 nan 8.240 nan 0.000 0.434 441 D N 1.342 121.796 120.400 0.089 0.000 2.133 441 D HA -0.074 4.567 4.640 0.001 0.000 0.195 441 D C 2.054 178.338 176.300 -0.027 0.000 0.997 441 D CA 0.852 54.901 54.000 0.083 0.000 0.840 441 D CB -0.525 40.401 40.800 0.211 0.000 0.947 441 D HN 0.297 nan 8.370 nan 0.000 0.452 442 L N 0.320 121.493 121.223 -0.084 0.000 2.131 442 L HA -0.143 4.198 4.340 0.001 0.000 0.210 442 L C 2.560 179.392 176.870 -0.063 0.000 1.092 442 L CA 1.104 55.828 54.840 -0.193 0.000 0.759 442 L CB -0.183 41.771 42.059 -0.176 0.000 0.903 442 L HN -0.013 nan 8.230 nan 0.000 0.435 443 R N -0.433 120.060 120.500 -0.012 0.000 2.075 443 R HA -0.154 4.187 4.340 0.001 0.000 0.232 443 R C 2.272 178.586 176.300 0.024 0.000 1.126 443 R CA 1.262 57.376 56.100 0.023 0.000 0.963 443 R CB -0.375 29.942 30.300 0.028 0.000 0.858 443 R HN 0.521 nan 8.270 nan 0.000 0.435 444 Q N 0.586 120.391 119.800 0.008 0.000 2.061 444 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 444 Q C 2.212 178.207 176.000 -0.008 0.000 0.984 444 Q CA 1.495 57.301 55.803 0.005 0.000 0.846 444 Q CB -0.284 28.459 28.738 0.009 0.000 0.902 444 Q HN 0.341 nan 8.270 nan 0.000 0.421 445 I N 0.122 120.663 120.570 -0.048 0.000 2.208 445 I HA -0.277 3.894 4.170 0.001 0.000 0.245 445 I C 2.234 178.345 176.117 -0.009 0.000 1.097 445 I CA 0.914 62.157 61.300 -0.094 0.000 1.363 445 I CB -0.248 37.602 38.000 -0.250 0.000 1.051 445 I HN 0.030 nan 8.210 nan 0.000 0.413 446 V N 0.151 120.115 119.914 0.082 0.000 2.307 446 V HA -0.280 3.841 4.120 0.001 0.000 0.245 446 V C 2.467 178.648 176.094 0.144 0.000 1.045 446 V CA 2.437 64.847 62.300 0.183 0.000 1.024 446 V CB -1.011 30.921 31.823 0.180 0.000 0.651 446 V HN 0.458 nan 8.190 nan 0.000 0.449 447 T N -0.305 114.301 114.554 0.087 0.000 2.580 447 T HA -0.319 4.031 4.350 0.001 0.000 0.265 447 T C 1.887 176.603 174.700 0.027 0.000 1.063 447 T CA 2.120 64.254 62.100 0.057 0.000 1.170 447 T CB -0.377 68.513 68.868 0.036 0.000 0.863 447 T HN 0.628 nan 8.240 nan 0.000 0.418 448 E N -0.228 119.976 120.200 0.007 0.000 2.130 448 E HA -0.287 4.064 4.350 0.001 0.000 0.196 448 E C 2.060 178.624 176.600 -0.060 0.000 0.998 448 E CA 1.628 58.005 56.400 -0.037 0.000 0.806 448 E CB -0.126 29.547 29.700 -0.045 0.000 0.738 448 E HN 0.706 nan 8.360 nan 0.000 0.459 449 H N -0.322 118.694 119.070 -0.090 0.000 2.363 449 H HA -0.084 4.473 4.556 0.001 0.000 0.301 449 H C 2.144 177.410 175.328 -0.104 0.000 1.074 449 H CA 2.101 58.098 56.048 -0.085 0.000 1.354 449 H CB 0.021 29.797 29.762 0.023 0.000 1.397 449 H HN 0.152 nan 8.280 nan 0.000 0.516 450 V N -0.835 119.097 119.914 0.029 0.000 2.358 450 V HA -0.221 3.900 4.120 0.001 0.000 0.246 450 V C 1.984 177.972 176.094 -0.177 0.000 1.047 450 V CA 1.880 64.112 62.300 -0.114 0.000 1.035 450 V CB -0.826 30.997 31.823 0.000 0.000 0.658 450 V HN 0.461 nan 8.190 nan 0.000 0.452 451 Q N 0.015 119.736 119.800 -0.132 0.000 2.030 451 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 451 Q C 2.295 178.159 176.000 -0.228 0.000 0.986 451 Q CA 2.159 57.874 55.803 -0.147 0.000 0.843 451 Q CB -0.451 28.219 28.738 -0.112 0.000 0.904 451 Q HN 0.582 nan 8.270 nan 0.000 0.420 452 L N 0.400 121.431 121.223 -0.320 0.000 2.187 452 L HA -0.166 4.175 4.340 0.001 0.000 0.213 452 L C 1.895 178.475 176.870 -0.484 0.000 1.100 452 L CA 1.125 55.677 54.840 -0.480 0.000 0.765 452 L CB -0.232 41.402 42.059 -0.709 0.000 0.904 452 L HN 0.210 nan 8.230 nan 0.000 0.437 453 L N -1.371 119.619 121.223 -0.388 0.000 2.313 453 L HA -0.067 4.274 4.340 0.001 0.000 0.214 453 L C 2.341 179.098 176.870 -0.189 0.000 1.119 453 L CA 1.327 56.024 54.840 -0.238 0.000 0.809 453 L CB -0.629 41.255 42.059 -0.292 0.000 0.933 453 L HN 0.348 nan 8.230 nan 0.000 0.449 454 Q N -0.372 119.314 119.800 -0.190 0.000 2.008 454 Q HA 0.015 4.356 4.340 0.001 0.000 0.196 454 Q C 1.562 177.479 176.000 -0.139 0.000 0.973 454 Q CA 1.599 57.321 55.803 -0.135 0.000 0.826 454 Q CB -0.805 27.866 28.738 -0.112 0.000 0.894 454 Q HN 0.450 nan 8.270 nan 0.000 0.439 455 V N -1.042 118.771 119.914 -0.168 0.000 3.299 455 V HA 0.163 4.283 4.120 0.001 0.000 0.369 455 V C 1.079 177.047 176.094 -0.210 0.000 1.245 455 V CA 0.519 62.718 62.300 -0.168 0.000 1.459 455 V CB -1.208 30.519 31.823 -0.161 0.000 1.203 455 V HN 0.217 nan 8.190 nan 0.000 0.451 456 I N -1.031 119.418 120.570 -0.201 0.000 4.886 456 I HA 0.194 4.364 4.170 0.001 0.000 0.312 456 I C 2.269 178.288 176.117 -0.163 0.000 1.161 456 I CA 0.588 61.746 61.300 -0.235 0.000 1.393 456 I CB -0.015 37.796 38.000 -0.315 0.000 1.647 456 I HN 0.238 nan 8.210 nan 0.000 0.496 457 K N 1.772 122.101 120.400 -0.118 0.000 2.585 457 K HA -0.018 4.302 4.320 0.001 0.000 0.194 457 K C 1.353 177.923 176.600 -0.049 0.000 1.037 457 K CA 1.109 57.359 56.287 -0.061 0.000 0.964 457 K CB -0.922 31.556 32.500 -0.036 0.000 0.787 457 K HN 0.331 nan 8.250 nan 0.000 0.488 458 K N 0.604 120.962 120.400 -0.070 0.000 2.446 458 K HA 0.084 4.405 4.320 0.001 0.000 0.203 458 K C -0.756 175.813 176.600 -0.052 0.000 1.027 458 K CA 0.225 56.479 56.287 -0.055 0.000 1.166 458 K CB 0.554 33.016 32.500 -0.063 0.000 0.869 458 K HN 0.287 nan 8.250 nan 0.000 0.504 459 T N 0.685 115.207 114.554 -0.053 0.000 3.829 459 T HA 0.416 4.767 4.350 0.001 0.000 0.332 459 T C -0.848 173.845 174.700 -0.011 0.000 0.845 459 T CA -0.629 61.449 62.100 -0.037 0.000 1.010 459 T CB 1.413 70.247 68.868 -0.057 0.000 1.051 459 T HN 0.231 nan 8.240 nan 0.000 0.465 464 S N 2.125 117.918 115.700 0.155 0.000 2.560 464 S HA 0.514 4.985 4.470 0.001 0.000 0.323 464 S C -0.040 174.646 174.600 0.143 0.000 1.191 464 S CA -0.111 58.160 58.200 0.118 0.000 1.231 464 S CB -0.268 62.985 63.200 0.088 0.000 1.224 464 S HN 0.796 nan 8.310 nan 0.000 0.545 465 L N 3.893 125.188 121.223 0.120 0.000 2.272 465 L HA 0.344 4.685 4.340 0.001 0.000 0.289 465 L C 0.409 177.303 176.870 0.039 0.000 1.032 465 L CA -0.920 53.991 54.840 0.118 0.000 0.810 465 L CB 0.780 42.947 42.059 0.181 0.000 1.205 465 L HN 0.646 nan 8.230 nan 0.000 0.422 466 H N 6.674 125.668 119.070 -0.127 0.000 3.140 466 H HA -0.019 4.537 4.556 0.001 0.000 0.316 466 H C -1.580 173.705 175.328 -0.072 0.000 0.986 466 H CA -0.387 55.558 56.048 -0.171 0.000 1.397 466 H CB 0.975 30.541 29.762 -0.328 0.000 1.377 466 H HN 0.385 nan 8.280 nan 0.000 0.585 467 P HA -0.195 nan 4.420 nan 0.000 0.221 467 P C 1.717 179.055 177.300 0.063 0.000 1.150 467 P CA 0.657 63.723 63.100 -0.057 0.000 0.800 467 P CB 0.321 31.943 31.700 -0.129 0.000 0.787 468 L N -0.705 120.661 121.223 0.238 0.000 2.056 468 L HA -0.097 4.243 4.340 0.001 0.000 0.207 468 L C 2.139 179.036 176.870 0.046 0.000 1.078 468 L CA 1.621 56.551 54.840 0.150 0.000 0.749 468 L CB -1.376 40.775 42.059 0.152 0.000 0.901 468 L HN -0.058 nan 8.230 nan 0.000 0.433 469 L N 0.044 121.310 121.223 0.071 0.000 2.046 469 L HA -0.201 4.140 4.340 0.001 0.000 0.208 469 L C 2.720 179.628 176.870 0.063 0.000 1.077 469 L CA 1.506 56.327 54.840 -0.033 0.000 0.747 469 L CB -1.085 41.003 42.059 0.049 0.000 0.896 469 L HN 0.348 nan 8.230 nan 0.000 0.432 470 Q N -0.924 118.968 119.800 0.154 0.000 2.112 470 Q HA -0.233 4.108 4.340 0.001 0.000 0.206 470 Q C 2.134 178.192 176.000 0.098 0.000 0.987 470 Q CA 1.510 57.411 55.803 0.162 0.000 0.858 470 Q CB -0.007 28.793 28.738 0.102 0.000 0.905 470 Q HN 0.451 nan 8.270 nan 0.000 0.420 471 E N 0.409 120.633 120.200 0.039 0.000 2.038 471 E HA -0.192 4.159 4.350 0.001 0.000 0.195 471 E C 2.014 178.589 176.600 -0.042 0.000 1.000 471 E CA 1.093 57.493 56.400 0.001 0.000 0.803 471 E CB -0.242 29.451 29.700 -0.012 0.000 0.750 471 E HN 0.407 nan 8.360 nan 0.000 0.448 472 I N -0.090 120.419 120.570 -0.102 0.000 2.179 472 I HA -0.294 3.877 4.170 0.001 0.000 0.242 472 I C 2.337 178.360 176.117 -0.157 0.000 1.088 472 I CA 1.252 62.435 61.300 -0.195 0.000 1.357 472 I CB -0.382 37.461 38.000 -0.261 0.000 1.051 472 I HN 0.123 nan 8.210 nan 0.000 0.409 473 Y N 1.298 121.588 120.300 -0.017 0.000 2.293 473 Y HA -0.258 4.293 4.550 0.001 0.000 0.291 473 Y C 2.609 178.499 175.900 -0.017 0.000 1.137 473 Y CA 1.156 59.243 58.100 -0.020 0.000 1.202 473 Y CB -0.232 38.237 38.460 0.014 0.000 0.990 473 Y HN 0.198 nan 8.280 nan 0.000 0.537 474 K N 0.061 120.544 120.400 0.137 0.000 2.063 474 K HA -0.198 4.122 4.320 0.001 0.000 0.208 474 K C 1.064 177.705 176.600 0.069 0.000 1.048 474 K CA 2.183 58.523 56.287 0.088 0.000 0.928 474 K CB -0.281 32.256 32.500 0.062 0.000 0.713 474 K HN 0.246 nan 8.250 nan 0.000 0.442 475 D N 0.325 120.747 120.400 0.038 0.000 2.333 475 D HA -0.012 4.629 4.640 0.001 0.000 0.208 475 D C 1.734 178.111 176.300 0.128 0.000 0.984 475 D CA 0.454 54.498 54.000 0.073 0.000 0.873 475 D CB 0.212 41.049 40.800 0.061 0.000 0.935 475 D HN 0.124 nan 8.370 nan 0.000 0.521 476 L N 0.984 122.249 121.223 0.071 0.000 2.217 476 L HA -0.059 4.281 4.340 0.001 0.000 0.211 476 L C 1.676 178.628 176.870 0.137 0.000 1.107 476 L CA 0.748 55.672 54.840 0.141 0.000 0.783 476 L CB -1.297 40.846 42.059 0.139 0.000 0.919 476 L HN 0.121 nan 8.230 nan 0.000 0.442 477 Y N 0.000 120.366 120.300 0.110 0.000 2.660 477 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 477 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 477 Y CB 0.000 nan 38.460 nan 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758