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 1s9h_1_C DATA FIRST_RESID 223 DATA SEQUENCE AGMELVGWLV DKGITSEKQW IQEDQASYIS FNAASNSRSQ IKAALDNAGK DATA SEQUENCE IMSLTKTAPD YLVGQXXXXX XXSNRIYKIL ELNGYDPQYA ASVFLGWATK DATA SEQUENCE KFGKRNTIWL FGPATTXXXN IAEAIAHTVP FYGCXXXXXX XXXXXXCVDK DATA SEQUENCE MVIWWEXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXAQID PTPVIVTSNT DATA SEQUENCE NXXXXXXXXX XXXXXXXXLQ DRMFKFELTR RLDHDFGKVT KQEVKDFFRW DATA SEQUENCE AKDHVVEVEH EFYVKKGG 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 223 A HA 0.000 nan 4.320 nan 0.000 0.244 223 A C 0.000 177.604 177.584 0.034 0.000 1.274 223 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 223 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 224 G N -1.817 107.056 108.800 0.120 0.000 1.828 224 G HA2 0.167 4.127 3.960 -0.001 0.000 0.128 224 G HA3 0.167 4.127 3.960 -0.001 0.000 0.128 224 G C 0.171 175.190 174.900 0.198 0.000 2.299 224 G CA 0.431 45.622 45.100 0.152 0.000 1.389 224 G HN 1.113 nan 8.290 nan 0.000 0.437 225 M N 1.762 121.437 119.600 0.125 0.000 2.771 225 M HA 0.387 4.867 4.480 -0.001 0.000 0.341 225 M C 1.276 177.625 176.300 0.081 0.000 1.226 225 M CA 0.264 55.621 55.300 0.095 0.000 0.955 225 M CB 0.806 33.445 32.600 0.065 0.000 1.318 225 M HN 0.520 nan 8.290 nan 0.000 0.514 226 E N 0.848 121.113 120.200 0.108 0.000 2.318 226 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 226 E C 1.621 178.267 176.600 0.077 0.000 0.998 226 E CA 0.647 57.100 56.400 0.089 0.000 0.859 226 E CB 0.041 29.799 29.700 0.096 0.000 0.812 226 E HN 0.376 nan 8.360 nan 0.000 0.492 227 L N 0.052 121.307 121.223 0.054 0.000 2.093 227 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 227 L C 2.325 179.170 176.870 -0.042 0.000 1.085 227 L CA 1.619 56.406 54.840 -0.087 0.000 0.755 227 L CB -0.749 41.084 42.059 -0.377 0.000 0.904 227 L HN 0.178 nan 8.230 nan 0.000 0.435 228 V N 0.044 119.945 119.914 -0.022 0.000 2.332 228 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 228 V C 2.392 178.494 176.094 0.013 0.000 1.055 228 V CA 2.181 64.472 62.300 -0.015 0.000 1.038 228 V CB -1.078 30.749 31.823 0.006 0.000 0.651 228 V HN 0.604 nan 8.190 nan 0.000 0.450 229 G N -1.698 107.129 108.800 0.044 0.000 2.442 229 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.219 229 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.219 229 G C 1.336 176.276 174.900 0.066 0.000 1.141 229 G CA 0.882 46.011 45.100 0.049 0.000 0.763 229 G HN 0.728 nan 8.290 nan 0.000 0.554 230 W N 1.051 122.290 121.300 -0.101 0.000 2.407 230 W HA 0.111 4.771 4.660 -0.000 0.000 0.305 230 W C 2.376 178.801 176.519 -0.156 0.000 1.196 230 W CA 0.941 58.213 57.345 -0.121 0.000 1.311 230 W CB -0.290 29.078 29.460 -0.154 0.000 1.135 230 W HN 0.112 nan 8.180 nan 0.000 0.514 231 L N -0.253 120.934 121.223 -0.059 0.000 2.079 231 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 231 L C 2.253 178.983 176.870 -0.233 0.000 1.081 231 L CA 1.307 55.998 54.840 -0.249 0.000 0.752 231 L CB -1.338 40.611 42.059 -0.183 0.000 0.896 231 L HN -0.139 nan 8.230 nan 0.000 0.433 232 V N -0.363 119.482 119.914 -0.116 0.000 2.295 232 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 232 V C 2.179 178.263 176.094 -0.017 0.000 1.049 232 V CA 1.967 64.251 62.300 -0.026 0.000 1.024 232 V CB -0.479 31.345 31.823 0.003 0.000 0.648 232 V HN 0.449 nan 8.190 nan 0.000 0.447 233 D N 0.406 120.718 120.400 -0.146 0.000 2.097 233 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 233 D C 2.385 178.566 176.300 -0.198 0.000 0.989 233 D CA 2.057 55.948 54.000 -0.181 0.000 0.827 233 D CB -0.112 40.556 40.800 -0.219 0.000 0.966 233 D HN 0.527 nan 8.370 nan 0.000 0.456 234 K N 0.473 120.612 120.400 -0.434 0.000 2.211 234 K HA 0.069 4.389 4.320 -0.001 0.000 0.203 234 K C 1.615 178.086 176.600 -0.216 0.000 1.050 234 K CA 1.417 57.435 56.287 -0.448 0.000 0.945 234 K CB -0.891 31.071 32.500 -0.897 0.000 0.732 234 K HN 0.345 nan 8.250 nan 0.000 0.451 235 G N 0.004 108.711 108.800 -0.154 0.000 2.171 235 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.238 235 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.238 235 G C 0.073 174.778 174.900 -0.325 0.000 1.039 235 G CA 0.148 45.104 45.100 -0.239 0.000 0.759 235 G HN 0.540 nan 8.290 nan 0.000 0.501 236 I N 0.422 120.822 120.570 -0.284 0.000 2.416 236 I HA 0.282 4.451 4.170 -0.001 0.000 0.288 236 I C 1.477 177.474 176.117 -0.201 0.000 1.051 236 I CA 0.331 61.495 61.300 -0.225 0.000 1.375 236 I CB 1.471 39.349 38.000 -0.202 0.000 1.407 236 I HN 0.130 nan 8.210 nan 0.000 0.516 237 T N 3.156 117.593 114.554 -0.195 0.000 3.001 237 T HA 0.100 4.450 4.350 -0.001 0.000 0.251 237 T C 0.352 175.027 174.700 -0.040 0.000 1.040 237 T CA 0.207 62.206 62.100 -0.168 0.000 0.985 237 T CB 0.140 68.796 68.868 -0.354 0.000 1.011 237 T HN 0.776 nan 8.240 nan 0.000 0.509 238 S N -0.694 115.004 115.700 -0.002 0.000 2.579 238 S HA 0.473 4.942 4.470 -0.001 0.000 0.272 238 S C 0.466 175.150 174.600 0.141 0.000 1.141 238 S CA -0.756 57.480 58.200 0.060 0.000 0.843 238 S CB 1.781 64.998 63.200 0.029 0.000 1.122 238 S HN 0.124 nan 8.310 nan 0.000 0.468 239 E N 0.966 121.269 120.200 0.172 0.000 2.118 239 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 239 E C 1.774 178.415 176.600 0.068 0.000 0.992 239 E CA 1.431 57.965 56.400 0.223 0.000 0.804 239 E CB -0.074 29.727 29.700 0.170 0.000 0.741 239 E HN 0.698 nan 8.360 nan 0.000 0.458 240 K N 0.074 120.489 120.400 0.025 0.000 2.057 240 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 240 K C 2.163 178.767 176.600 0.008 0.000 1.050 240 K CA 1.241 57.512 56.287 -0.026 0.000 0.935 240 K CB 0.094 32.583 32.500 -0.017 0.000 0.715 240 K HN 0.021 nan 8.250 nan 0.000 0.439 241 Q N -0.010 119.819 119.800 0.048 0.000 2.096 241 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 241 Q C 1.826 177.920 176.000 0.156 0.000 0.982 241 Q CA 1.332 57.169 55.803 0.055 0.000 0.850 241 Q CB -0.546 28.198 28.738 0.010 0.000 0.901 241 Q HN 0.523 nan 8.270 nan 0.000 0.422 242 W N 1.630 122.925 121.300 -0.009 0.000 2.353 242 W HA -0.113 4.546 4.660 -0.001 0.000 0.319 242 W C 1.984 178.515 176.519 0.020 0.000 1.207 242 W CA 0.920 58.306 57.345 0.068 0.000 1.291 242 W CB -0.884 28.654 29.460 0.130 0.000 1.159 242 W HN 0.057 nan 8.180 nan 0.000 0.478 243 I N 0.703 121.240 120.570 -0.055 0.000 2.208 243 I HA -0.395 3.774 4.170 -0.001 0.000 0.245 243 I C 2.531 178.612 176.117 -0.061 0.000 1.097 243 I CA 1.844 62.974 61.300 -0.283 0.000 1.363 243 I CB -0.731 36.967 38.000 -0.504 0.000 1.051 243 I HN 0.097 nan 8.210 nan 0.000 0.413 244 Q N 0.301 120.093 119.800 -0.013 0.000 2.170 244 Q HA -0.208 4.131 4.340 -0.001 0.000 0.203 244 Q C 2.365 178.402 176.000 0.061 0.000 0.976 244 Q CA 1.880 57.690 55.803 0.012 0.000 0.858 244 Q CB -0.207 28.533 28.738 0.003 0.000 0.907 244 Q HN 0.708 nan 8.270 nan 0.000 0.433 245 E N 1.371 121.647 120.200 0.125 0.000 2.045 245 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 245 E C 0.812 177.542 176.600 0.217 0.000 0.968 245 E CA 1.180 57.675 56.400 0.158 0.000 0.813 245 E CB 0.123 29.925 29.700 0.170 0.000 0.780 245 E HN 0.177 nan 8.360 nan 0.000 0.455 246 D N -0.647 119.959 120.400 0.343 0.000 2.513 246 D HA 0.141 4.781 4.640 -0.001 0.000 0.295 246 D C 0.662 177.114 176.300 0.252 0.000 1.202 246 D CA -0.221 53.982 54.000 0.337 0.000 0.849 246 D CB 0.662 41.765 40.800 0.504 0.000 1.116 246 D HN 0.342 nan 8.370 nan 0.000 0.502 247 Q N 1.301 121.173 119.800 0.120 0.000 2.133 247 Q HA -0.247 4.092 4.340 -0.001 0.000 0.208 247 Q C 1.788 177.836 176.000 0.080 0.000 0.991 247 Q CA 2.052 57.881 55.803 0.043 0.000 0.867 247 Q CB 0.263 29.009 28.738 0.013 0.000 0.911 247 Q HN 0.548 nan 8.270 nan 0.000 0.417 248 A N 0.482 123.355 122.820 0.088 0.000 1.865 248 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 248 A C 2.192 179.818 177.584 0.070 0.000 1.191 248 A CA 2.239 54.317 52.037 0.068 0.000 0.623 248 A CB -1.051 17.987 19.000 0.064 0.000 0.826 248 A HN 0.622 nan 8.150 nan 0.000 0.444 249 S N -1.816 113.951 115.700 0.112 0.000 2.419 249 S HA -0.236 4.234 4.470 -0.001 0.000 0.235 249 S C 1.883 176.581 174.600 0.164 0.000 1.019 249 S CA 1.547 59.814 58.200 0.112 0.000 0.982 249 S CB -0.751 62.460 63.200 0.017 0.000 0.789 249 S HN 0.630 nan 8.310 nan 0.000 0.490 250 Y N 2.076 122.290 120.300 -0.143 0.000 2.153 250 Y HA 0.112 4.661 4.550 -0.001 0.000 0.289 250 Y C 2.027 177.749 175.900 -0.297 0.000 1.127 250 Y CA 1.293 58.998 58.100 -0.658 0.000 1.131 250 Y CB -0.374 37.533 38.460 -0.921 0.000 0.995 250 Y HN 0.223 nan 8.280 nan 0.000 0.505 251 I N -0.905 119.603 120.570 -0.103 0.000 2.315 251 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 251 I C 2.735 178.787 176.117 -0.107 0.000 1.117 251 I CA 1.526 62.766 61.300 -0.101 0.000 1.404 251 I CB -0.575 37.425 38.000 0.001 0.000 1.071 251 I HN 0.256 nan 8.210 nan 0.000 0.419 252 S N 1.033 116.705 115.700 -0.046 0.000 2.343 252 S HA -0.244 4.226 4.470 -0.001 0.000 0.219 252 S C 2.110 176.695 174.600 -0.024 0.000 1.033 252 S CA 1.396 59.583 58.200 -0.023 0.000 1.014 252 S CB -0.497 62.710 63.200 0.013 0.000 0.915 252 S HN 0.447 nan 8.310 nan 0.000 0.435 253 F N 2.509 122.389 119.950 -0.117 0.000 2.216 253 F HA 0.046 4.573 4.527 -0.001 0.000 0.300 253 F C 1.844 177.553 175.800 -0.153 0.000 1.085 253 F CA 1.516 59.469 58.000 -0.078 0.000 1.326 253 F CB -0.179 38.868 39.000 0.080 0.000 1.027 253 F HN 0.281 nan 8.300 nan 0.000 0.497 254 N N 0.636 119.250 118.700 -0.143 0.000 2.280 254 N HA 0.182 4.921 4.740 -0.001 0.000 0.192 254 N C 0.426 175.808 175.510 -0.213 0.000 1.109 254 N CA 0.576 53.475 53.050 -0.251 0.000 0.855 254 N CB -0.022 38.171 38.487 -0.490 0.000 0.974 254 N HN 0.216 nan 8.380 nan 0.000 0.482 255 A N 0.364 123.077 122.820 -0.177 0.000 2.386 255 A HA 0.477 4.797 4.320 -0.001 0.000 0.246 255 A C 1.364 178.867 177.584 -0.135 0.000 1.089 255 A CA 0.562 52.522 52.037 -0.128 0.000 0.790 255 A CB 0.206 19.148 19.000 -0.098 0.000 1.042 255 A HN 0.389 nan 8.150 nan 0.000 0.497 256 A N -0.942 121.818 122.820 -0.100 0.000 4.287 256 A HA -0.071 4.248 4.320 -0.001 0.000 0.258 256 A C 0.900 178.429 177.584 -0.092 0.000 0.811 256 A CA 2.194 54.176 52.037 -0.093 0.000 1.245 256 A CB -1.947 16.989 19.000 -0.106 0.000 1.055 256 A HN 2.737 nan 8.150 nan 0.000 0.763 257 S N -1.876 113.758 115.700 -0.110 0.000 2.714 257 S HA 0.461 4.931 4.470 -0.001 0.000 0.297 257 S C -1.465 173.075 174.600 -0.101 0.000 0.993 257 S CA 0.386 58.531 58.200 -0.092 0.000 0.844 257 S CB 0.735 63.883 63.200 -0.086 0.000 1.043 257 S HN 1.544 nan 8.310 nan 0.000 0.457 258 N N 2.279 120.941 118.700 -0.064 0.000 2.851 258 N HA 0.423 5.163 4.740 -0.001 0.000 0.248 258 N C -0.966 174.545 175.510 0.001 0.000 1.221 258 N CA -0.256 52.765 53.050 -0.048 0.000 0.847 258 N CB 1.053 39.514 38.487 -0.044 0.000 1.150 258 N HN 0.447 nan 8.380 nan 0.000 0.507 259 S N 1.683 117.396 115.700 0.022 0.000 2.516 259 S HA 0.063 4.533 4.470 -0.001 0.000 0.282 259 S C 1.296 175.945 174.600 0.081 0.000 1.286 259 S CA -0.342 57.888 58.200 0.050 0.000 1.066 259 S CB 1.313 64.551 63.200 0.063 0.000 0.884 259 S HN 0.512 nan 8.310 nan 0.000 0.491 260 R N 2.615 123.155 120.500 0.067 0.000 2.297 260 R HA 0.163 4.502 4.340 -0.001 0.000 0.197 260 R C 1.958 178.307 176.300 0.082 0.000 0.943 260 R CA 1.234 57.380 56.100 0.076 0.000 1.038 260 R CB -0.538 29.796 30.300 0.057 0.000 0.957 260 R HN 0.758 nan 8.270 nan 0.000 0.484 261 S N -0.747 114.999 115.700 0.078 0.000 2.566 261 S HA 0.004 4.473 4.470 -0.001 0.000 0.234 261 S C 1.822 176.478 174.600 0.093 0.000 1.075 261 S CA 0.091 58.336 58.200 0.074 0.000 0.926 261 S CB -0.202 63.031 63.200 0.055 0.000 0.811 261 S HN 0.293 nan 8.310 nan 0.000 0.518 262 Q N 0.314 120.179 119.800 0.109 0.000 2.124 262 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 262 Q C 1.778 177.891 176.000 0.187 0.000 0.977 262 Q CA 1.303 57.191 55.803 0.142 0.000 0.850 262 Q CB -0.246 28.585 28.738 0.155 0.000 0.901 262 Q HN 0.750 nan 8.270 nan 0.000 0.429 263 I N 0.401 121.099 120.570 0.213 0.000 2.252 263 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 263 I C 2.537 178.760 176.117 0.177 0.000 1.102 263 I CA 1.088 62.537 61.300 0.248 0.000 1.385 263 I CB -0.271 37.902 38.000 0.289 0.000 1.064 263 I HN 0.191 nan 8.210 nan 0.000 0.414 264 K N 1.510 121.994 120.400 0.140 0.000 2.002 264 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 264 K C 2.253 178.904 176.600 0.086 0.000 1.048 264 K CA 1.603 57.954 56.287 0.107 0.000 0.930 264 K CB -0.176 32.376 32.500 0.087 0.000 0.714 264 K HN 0.254 nan 8.250 nan 0.000 0.438 265 A N 1.056 123.925 122.820 0.081 0.000 1.948 265 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 265 A C 2.309 179.928 177.584 0.059 0.000 1.177 265 A CA 2.127 54.203 52.037 0.065 0.000 0.636 265 A CB -0.843 18.197 19.000 0.066 0.000 0.815 265 A HN 0.539 nan 8.150 nan 0.000 0.449 266 A N -0.332 122.529 122.820 0.067 0.000 1.873 266 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 266 A C 2.148 179.741 177.584 0.015 0.000 1.186 266 A CA 1.429 53.486 52.037 0.033 0.000 0.616 266 A CB -0.585 18.420 19.000 0.008 0.000 0.823 266 A HN 0.473 nan 8.150 nan 0.000 0.442 267 L N -0.391 120.854 121.223 0.037 0.000 2.141 267 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 267 L C 1.960 178.860 176.870 0.050 0.000 1.094 267 L CA 1.246 56.109 54.840 0.038 0.000 0.763 267 L CB -0.661 41.443 42.059 0.075 0.000 0.908 267 L HN 0.364 nan 8.230 nan 0.000 0.437 268 D N 0.055 120.485 120.400 0.051 0.000 2.097 268 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 268 D C 1.876 178.197 176.300 0.037 0.000 0.984 268 D CA 1.063 55.090 54.000 0.045 0.000 0.826 268 D CB -0.247 40.576 40.800 0.038 0.000 0.973 268 D HN 0.329 nan 8.370 nan 0.000 0.460 269 N N 1.333 120.052 118.700 0.032 0.000 2.106 269 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 269 N C 1.870 177.398 175.510 0.029 0.000 1.029 269 N CA 1.195 54.261 53.050 0.026 0.000 0.848 269 N CB -0.505 37.997 38.487 0.025 0.000 1.007 269 N HN 0.105 nan 8.380 nan 0.000 0.423 270 A N 0.820 123.656 122.820 0.026 0.000 1.883 270 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 270 A C 2.418 180.047 177.584 0.075 0.000 1.186 270 A CA 2.048 54.101 52.037 0.026 0.000 0.624 270 A CB -1.331 17.660 19.000 -0.015 0.000 0.822 270 A HN 0.361 nan 8.150 nan 0.000 0.444 271 G N -0.694 108.169 108.800 0.105 0.000 2.418 271 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 271 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 271 G C 1.644 176.618 174.900 0.123 0.000 1.158 271 G CA 1.447 46.686 45.100 0.232 0.000 0.771 271 G HN 0.458 nan 8.290 nan 0.000 0.545 272 K N 0.464 120.888 120.400 0.040 0.000 2.148 272 K HA 0.054 4.374 4.320 -0.001 0.000 0.204 272 K C 2.393 178.993 176.600 -0.001 0.000 1.050 272 K CA 0.851 57.129 56.287 -0.014 0.000 0.942 272 K CB -0.384 32.109 32.500 -0.012 0.000 0.724 272 K HN 0.552 nan 8.250 nan 0.000 0.446 273 I N -2.175 118.414 120.570 0.032 0.000 2.761 273 I HA -0.122 4.048 4.170 -0.001 0.000 0.261 273 I C 1.653 177.809 176.117 0.065 0.000 1.198 273 I CA 0.872 62.192 61.300 0.033 0.000 1.482 273 I CB -0.034 37.984 38.000 0.030 0.000 1.100 273 I HN 0.030 nan 8.210 nan 0.000 0.445 274 M N 1.558 121.234 119.600 0.126 0.000 2.073 274 M HA -0.121 4.358 4.480 -0.001 0.000 0.259 274 M C 2.677 179.084 176.300 0.178 0.000 1.079 274 M CA 2.086 57.519 55.300 0.222 0.000 1.131 274 M CB -0.528 32.275 32.600 0.337 0.000 1.316 274 M HN 0.495 nan 8.290 nan 0.000 0.415 275 S N 0.504 116.245 115.700 0.068 0.000 2.442 275 S HA -0.077 4.393 4.470 -0.001 0.000 0.236 275 S C 1.664 176.198 174.600 -0.110 0.000 1.007 275 S CA 1.022 59.108 58.200 -0.190 0.000 0.965 275 S CB -0.627 62.136 63.200 -0.729 0.000 0.773 275 S HN 0.483 nan 8.310 nan 0.000 0.504 276 L N -0.204 120.981 121.223 -0.063 0.000 2.513 276 L HA 0.209 4.548 4.340 -0.001 0.000 0.222 276 L C 2.148 179.007 176.870 -0.018 0.000 1.096 276 L CA 0.742 55.553 54.840 -0.048 0.000 0.857 276 L CB 0.042 42.072 42.059 -0.048 0.000 1.026 276 L HN 0.340 nan 8.230 nan 0.000 0.469 277 T N -1.906 112.652 114.554 0.007 0.000 2.987 277 T HA 0.128 4.477 4.350 -0.001 0.000 0.248 277 T C 0.676 175.387 174.700 0.019 0.000 0.997 277 T CA -0.015 62.090 62.100 0.008 0.000 1.013 277 T CB 0.746 69.620 68.868 0.008 0.000 1.077 277 T HN -0.124 nan 8.240 nan 0.000 0.483 278 K N 2.312 122.752 120.400 0.067 0.000 2.127 278 K HA 0.588 4.907 4.320 -0.001 0.000 0.240 278 K C 0.180 176.831 176.600 0.085 0.000 1.024 278 K CA -0.232 56.113 56.287 0.096 0.000 0.918 278 K CB 0.851 33.513 32.500 0.270 0.000 1.108 278 K HN 0.331 nan 8.250 nan 0.000 0.485 279 T N -3.526 111.074 114.554 0.077 0.000 2.864 279 T HA 0.581 4.931 4.350 -0.001 0.000 0.299 279 T C 0.827 175.555 174.700 0.046 0.000 1.166 279 T CA -0.420 61.697 62.100 0.029 0.000 1.007 279 T CB 1.416 70.258 68.868 -0.043 0.000 1.219 279 T HN 0.307 nan 8.240 nan 0.000 0.506 280 A N 0.886 123.687 122.820 -0.033 0.000 1.896 280 A HA -0.008 4.311 4.320 -0.001 0.000 0.220 280 A C -0.362 177.163 177.584 -0.098 0.000 1.206 280 A CA 2.204 54.192 52.037 -0.081 0.000 0.647 280 A CB -2.259 16.597 19.000 -0.239 0.000 0.828 280 A HN 0.747 nan 8.150 nan 0.000 0.455 281 P HA -0.125 nan 4.420 nan 0.000 0.219 281 P C 0.558 177.781 177.300 -0.128 0.000 1.146 281 P CA 1.384 64.401 63.100 -0.137 0.000 0.808 281 P CB -0.137 31.494 31.700 -0.114 0.000 0.779 282 D N -2.144 118.175 120.400 -0.135 0.000 2.263 282 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 282 D C 0.958 176.955 176.300 -0.504 0.000 0.971 282 D CA 1.344 55.154 54.000 -0.316 0.000 0.867 282 D CB -0.148 40.414 40.800 -0.395 0.000 0.929 282 D HN 0.368 nan 8.370 nan 0.000 0.492 283 Y N -0.807 119.425 120.300 -0.114 0.000 2.471 283 Y HA 0.284 4.833 4.550 -0.001 0.000 0.249 283 Y C 1.982 177.804 175.900 -0.131 0.000 1.116 283 Y CA -0.154 57.877 58.100 -0.114 0.000 1.240 283 Y CB 0.358 38.752 38.460 -0.111 0.000 1.251 283 Y HN -0.164 nan 8.280 nan 0.000 0.527 284 L N -0.599 120.581 121.223 -0.072 0.000 2.416 284 L HA 0.120 4.460 4.340 -0.001 0.000 0.216 284 L C 0.124 176.945 176.870 -0.081 0.000 1.098 284 L CA 0.182 54.895 54.840 -0.212 0.000 0.840 284 L CB 0.257 41.920 42.059 -0.660 0.000 0.981 284 L HN -0.130 nan 8.230 nan 0.000 0.462 285 V N 1.212 121.105 119.914 -0.035 0.000 2.389 285 V HA 0.275 4.395 4.120 -0.001 0.000 0.264 285 V C 1.012 177.128 176.094 0.036 0.000 1.049 285 V CA -0.588 61.742 62.300 0.051 0.000 0.932 285 V CB 0.395 32.228 31.823 0.018 0.000 1.011 285 V HN 0.238 nan 8.190 nan 0.000 0.475 286 G N 4.114 112.959 108.800 0.075 0.000 2.690 286 G HA2 0.493 4.452 3.960 -0.001 0.000 0.239 286 G HA3 0.493 4.452 3.960 -0.001 0.000 0.239 286 G C -0.182 174.733 174.900 0.026 0.000 1.233 286 G CA 0.783 45.914 45.100 0.051 0.000 0.847 286 G HN 1.119 nan 8.290 nan 0.000 0.588 296 N N 0.600 119.279 118.700 -0.036 0.000 3.204 296 N HA 0.795 5.535 4.740 -0.001 0.000 0.285 296 N C 0.071 175.564 175.510 -0.028 0.000 1.536 296 N CA -0.155 52.884 53.050 -0.019 0.000 0.832 296 N CB 0.465 38.933 38.487 -0.032 0.000 1.645 296 N HN 0.084 nan 8.380 nan 0.000 0.586 297 R N -0.795 119.671 120.500 -0.057 0.000 3.431 297 R HA -0.242 4.097 4.340 -0.001 0.000 0.613 297 R C 1.740 177.935 176.300 -0.176 0.000 0.241 297 R CA 1.701 57.736 56.100 -0.109 0.000 1.888 297 R CB -1.900 28.331 30.300 -0.115 0.000 0.832 297 R HN 0.894 nan 8.270 nan 0.000 0.633 298 I N -1.562 118.827 120.570 -0.302 0.000 3.314 298 I HA -0.511 3.659 4.170 -0.001 0.000 0.192 298 I C 2.197 178.022 176.117 -0.488 0.000 0.802 298 I CA 2.569 63.522 61.300 -0.578 0.000 1.099 298 I CB -0.683 36.710 38.000 -1.013 0.000 0.859 298 I HN 0.563 nan 8.210 nan 0.000 0.328 299 Y N 1.750 121.807 120.300 -0.405 0.000 2.040 299 Y HA -0.316 4.234 4.550 -0.001 0.000 0.275 299 Y C 2.575 178.387 175.900 -0.147 0.000 1.171 299 Y CA 2.013 60.002 58.100 -0.185 0.000 1.123 299 Y CB -0.247 38.105 38.460 -0.179 0.000 0.963 299 Y HN 0.047 nan 8.280 nan 0.000 0.493 300 K N -0.016 120.285 120.400 -0.166 0.000 2.097 300 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 300 K C 2.022 178.512 176.600 -0.184 0.000 1.050 300 K CA 1.228 57.396 56.287 -0.198 0.000 0.938 300 K CB -0.608 31.852 32.500 -0.066 0.000 0.718 300 K HN 0.398 nan 8.250 nan 0.000 0.442 301 I N 1.186 121.647 120.570 -0.182 0.000 2.423 301 I HA -0.212 3.957 4.170 -0.001 0.000 0.254 301 I C 1.983 178.018 176.117 -0.136 0.000 1.151 301 I CA 1.151 62.356 61.300 -0.158 0.000 1.421 301 I CB -0.987 36.893 38.000 -0.200 0.000 1.079 301 I HN 0.062 nan 8.210 nan 0.000 0.431 302 L N 0.115 121.226 121.223 -0.187 0.000 2.591 302 L HA 0.007 4.346 4.340 -0.001 0.000 0.228 302 L C 2.205 179.063 176.870 -0.019 0.000 1.133 302 L CA 0.163 54.958 54.840 -0.075 0.000 0.880 302 L CB -0.272 41.714 42.059 -0.123 0.000 1.033 302 L HN 0.142 nan 8.230 nan 0.000 0.450 303 E N 0.836 120.959 120.200 -0.129 0.000 2.152 303 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 303 E C 0.952 177.525 176.600 -0.045 0.000 0.983 303 E CA 0.314 56.641 56.400 -0.121 0.000 0.818 303 E CB -0.174 29.430 29.700 -0.160 0.000 0.758 303 E HN 0.378 nan 8.360 nan 0.000 0.467 304 L N 0.309 121.521 121.223 -0.019 0.000 2.483 304 L HA 0.019 4.358 4.340 -0.001 0.000 0.277 304 L C 0.277 177.147 176.870 0.000 0.000 1.248 304 L CA 0.186 55.023 54.840 -0.005 0.000 0.825 304 L CB -0.363 41.705 42.059 0.015 0.000 1.096 304 L HN 0.083 nan 8.230 nan 0.000 0.512 305 N N 0.904 119.566 118.700 -0.063 0.000 2.701 305 N HA -0.223 4.516 4.740 -0.001 0.000 0.257 305 N C 0.824 176.120 175.510 -0.357 0.000 0.969 305 N CA 0.388 53.314 53.050 -0.206 0.000 0.786 305 N CB -1.201 37.154 38.487 -0.220 0.000 0.917 305 N HN 1.227 nan 8.380 nan 0.000 0.541 306 G N 0.168 108.859 108.800 -0.182 0.000 2.386 306 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.286 306 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.286 306 G C -0.047 174.772 174.900 -0.134 0.000 0.831 306 G CA 0.371 45.388 45.100 -0.138 0.000 1.018 306 G HN 0.625 nan 8.290 nan 0.000 0.486 307 Y N -0.579 119.738 120.300 0.028 0.000 2.346 307 Y HA 0.222 4.771 4.550 -0.001 0.000 0.330 307 Y C 1.012 176.971 175.900 0.097 0.000 1.178 307 Y CA -0.359 57.796 58.100 0.092 0.000 1.331 307 Y CB 0.907 39.471 38.460 0.172 0.000 1.253 307 Y HN 0.242 nan 8.280 nan 0.000 0.529 308 D N 5.363 125.953 120.400 0.316 0.000 2.402 308 D HA 0.153 4.793 4.640 -0.001 0.000 0.235 308 D C -2.018 174.501 176.300 0.365 0.000 1.226 308 D CA -2.218 51.943 54.000 0.268 0.000 0.918 308 D CB 1.016 41.942 40.800 0.210 0.000 1.043 308 D HN 0.202 nan 8.370 nan 0.000 0.506 309 P HA -0.275 nan 4.420 nan 0.000 0.218 309 P C 1.523 179.158 177.300 0.558 0.000 1.152 309 P CA 2.441 65.814 63.100 0.454 0.000 0.857 309 P CB 0.130 32.045 31.700 0.360 0.000 0.787 310 Q N -1.256 118.852 119.800 0.514 0.000 2.084 310 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 310 Q C 2.138 178.182 176.000 0.073 0.000 0.978 310 Q CA 1.943 57.796 55.803 0.083 0.000 0.844 310 Q CB -2.121 26.715 28.738 0.165 0.000 0.898 310 Q HN 0.346 nan 8.270 nan 0.000 0.426 311 Y N 0.533 120.895 120.300 0.103 0.000 2.130 311 Y HA 0.156 4.706 4.550 -0.001 0.000 0.287 311 Y C 2.787 178.772 175.900 0.141 0.000 1.124 311 Y CA 1.429 59.588 58.100 0.099 0.000 1.118 311 Y CB -0.723 37.811 38.460 0.123 0.000 0.994 311 Y HN 0.357 nan 8.280 nan 0.000 0.497 312 A N 0.738 123.719 122.820 0.269 0.000 1.917 312 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 312 A C 2.421 180.163 177.584 0.263 0.000 1.182 312 A CA 2.287 54.511 52.037 0.312 0.000 0.633 312 A CB -1.605 17.661 19.000 0.444 0.000 0.819 312 A HN 0.633 nan 8.150 nan 0.000 0.448 313 A N -0.798 122.118 122.820 0.160 0.000 1.978 313 A HA -0.086 4.233 4.320 -0.001 0.000 0.220 313 A C 2.380 179.853 177.584 -0.185 0.000 1.170 313 A CA 2.061 54.019 52.037 -0.131 0.000 0.636 313 A CB -0.773 17.949 19.000 -0.463 0.000 0.810 313 A HN 0.457 nan 8.150 nan 0.000 0.448 314 S N -0.748 114.861 115.700 -0.151 0.000 2.453 314 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 314 S C 1.791 176.388 174.600 -0.004 0.000 1.005 314 S CA 1.089 59.227 58.200 -0.104 0.000 0.949 314 S CB -0.224 62.917 63.200 -0.099 0.000 0.774 314 S HN 0.372 nan 8.310 nan 0.000 0.510 315 V N 0.925 120.794 119.914 -0.075 0.000 2.283 315 V HA -0.111 4.008 4.120 -0.001 0.000 0.243 315 V C 1.861 177.958 176.094 0.006 0.000 1.039 315 V CA 1.617 63.793 62.300 -0.207 0.000 1.016 315 V CB -0.758 30.895 31.823 -0.283 0.000 0.650 315 V HN 0.393 nan 8.190 nan 0.000 0.449 316 F N -0.231 119.686 119.950 -0.056 0.000 2.095 316 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 316 F C 2.222 178.254 175.800 0.387 0.000 1.104 316 F CA 1.832 59.891 58.000 0.098 0.000 1.232 316 F CB -0.724 38.198 39.000 -0.130 0.000 0.987 316 F HN 0.023 nan 8.300 nan 0.000 0.475 317 L N -0.157 121.232 121.223 0.277 0.000 1.970 317 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 317 L C 2.607 179.609 176.870 0.221 0.000 1.071 317 L CA 2.016 57.043 54.840 0.313 0.000 0.751 317 L CB -1.196 40.899 42.059 0.060 0.000 0.889 317 L HN 0.247 nan 8.230 nan 0.000 0.432 318 G N -0.911 107.960 108.800 0.119 0.000 2.442 318 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.219 318 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.219 318 G C 1.204 176.027 174.900 -0.128 0.000 1.141 318 G CA 0.814 45.790 45.100 -0.206 0.000 0.763 318 G HN 0.735 nan 8.290 nan 0.000 0.554 319 W N 1.751 123.078 121.300 0.045 0.000 2.379 319 W HA 0.126 4.785 4.660 -0.001 0.000 0.307 319 W C 2.570 179.104 176.519 0.025 0.000 1.200 319 W CA 1.963 59.334 57.345 0.043 0.000 1.297 319 W CB -0.315 29.111 29.460 -0.058 0.000 1.140 319 W HN 0.210 nan 8.180 nan 0.000 0.507 320 A N 0.163 122.953 122.820 -0.050 0.000 2.076 320 A HA -0.035 4.284 4.320 -0.001 0.000 0.220 320 A C 1.271 178.645 177.584 -0.350 0.000 1.160 320 A CA 1.791 53.597 52.037 -0.384 0.000 0.653 320 A CB -0.994 18.028 19.000 0.036 0.000 0.801 320 A HN 0.275 nan 8.150 nan 0.000 0.455 321 T N -1.486 112.926 114.554 -0.237 0.000 2.889 321 T HA 0.328 4.677 4.350 -0.001 0.000 0.278 321 T C 0.939 175.489 174.700 -0.251 0.000 0.995 321 T CA -0.733 61.234 62.100 -0.222 0.000 0.966 321 T CB 0.948 69.708 68.868 -0.180 0.000 1.237 321 T HN 0.083 nan 8.240 nan 0.000 0.591 322 K N 0.558 120.837 120.400 -0.201 0.000 2.103 322 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 322 K C 1.828 178.306 176.600 -0.205 0.000 1.052 322 K CA 0.718 56.909 56.287 -0.160 0.000 0.945 322 K CB -0.368 32.068 32.500 -0.106 0.000 0.722 322 K HN 0.411 nan 8.250 nan 0.000 0.443 323 K N 0.490 120.697 120.400 -0.320 0.000 2.935 323 K HA -0.238 4.082 4.320 -0.001 0.000 0.195 323 K C 0.590 176.881 176.600 -0.516 0.000 0.799 323 K CA 2.162 58.104 56.287 -0.575 0.000 0.940 323 K CB -0.952 30.879 32.500 -1.116 0.000 1.509 323 K HN 0.238 nan 8.250 nan 0.000 0.594 324 F N 0.095 120.078 119.950 0.054 0.000 2.732 324 F HA 0.307 4.834 4.527 -0.001 0.000 0.312 324 F C 1.655 177.529 175.800 0.123 0.000 1.240 324 F CA -0.491 57.550 58.000 0.068 0.000 1.211 324 F CB 0.302 39.356 39.000 0.091 0.000 1.331 324 F HN 0.380 nan 8.300 nan 0.000 0.537 325 G N 1.404 110.332 108.800 0.212 0.000 2.678 325 G HA2 -0.517 3.442 3.960 -0.001 0.000 0.362 325 G HA3 -0.517 3.442 3.960 -0.001 0.000 0.362 325 G C 1.450 176.444 174.900 0.157 0.000 1.169 325 G CA 1.301 46.498 45.100 0.163 0.000 0.933 325 G HN 0.545 nan 8.290 nan 0.000 0.587 326 K N 1.032 121.524 120.400 0.154 0.000 2.546 326 K HA 0.608 4.928 4.320 -0.001 0.000 0.198 326 K C 2.410 179.104 176.600 0.158 0.000 1.028 326 K CA 1.897 58.261 56.287 0.129 0.000 1.150 326 K CB -0.819 31.738 32.500 0.095 0.000 0.876 326 K HN 1.183 nan 8.250 nan 0.000 0.508 327 R N 1.315 121.957 120.500 0.236 0.000 2.072 327 R HA 0.026 4.365 4.340 -0.001 0.000 0.221 327 R C 1.200 177.720 176.300 0.367 0.000 1.166 327 R CA 0.872 57.160 56.100 0.313 0.000 0.917 327 R CB -1.561 29.096 30.300 0.595 0.000 0.815 327 R HN 0.798 nan 8.270 nan 0.000 0.444 328 N N 1.498 120.459 118.700 0.435 0.000 2.845 328 N HA -0.154 4.586 4.740 -0.001 0.000 0.310 328 N C -1.153 174.602 175.510 0.409 0.000 1.148 328 N CA 1.057 54.371 53.050 0.439 0.000 0.752 328 N CB -0.603 37.992 38.487 0.180 0.000 1.017 328 N HN 0.885 nan 8.380 nan 0.000 0.583 329 T N -1.541 113.306 114.554 0.489 0.000 3.803 329 T HA 0.049 4.399 4.350 -0.001 0.000 0.197 329 T C -0.141 174.646 174.700 0.145 0.000 0.545 329 T CA -0.758 61.489 62.100 0.246 0.000 0.892 329 T CB -1.414 67.578 68.868 0.206 0.000 1.367 329 T HN 0.441 nan 8.240 nan 0.000 0.502 330 I N -0.591 119.819 120.570 -0.267 0.000 2.320 330 I HA 0.478 4.647 4.170 -0.001 0.000 0.283 330 I C 0.629 176.688 176.117 -0.097 0.000 1.086 330 I CA -0.695 60.403 61.300 -0.337 0.000 1.539 330 I CB -0.225 37.069 38.000 -1.177 0.000 1.504 330 I HN 0.619 nan 8.210 nan 0.000 0.661 331 W N 5.492 126.779 121.300 -0.022 0.000 2.314 331 W HA 0.243 4.902 4.660 -0.001 0.000 0.339 331 W C -1.117 175.446 176.519 0.072 0.000 1.293 331 W CA -0.343 57.036 57.345 0.057 0.000 1.288 331 W CB 0.331 29.885 29.460 0.156 0.000 1.186 331 W HN 0.314 nan 8.180 nan 0.000 0.566 332 L N 8.310 129.617 121.223 0.139 0.000 2.333 332 L HA 0.425 4.764 4.340 -0.001 0.000 0.280 332 L C 1.134 177.893 176.870 -0.185 0.000 1.004 332 L CA -0.634 54.143 54.840 -0.105 0.000 0.820 332 L CB 0.281 42.340 42.059 -0.000 0.000 1.247 332 L HN 0.592 nan 8.230 nan 0.000 0.416 333 F N 0.986 120.710 119.950 -0.377 0.000 2.084 333 F HA 0.322 4.848 4.527 -0.001 0.000 0.283 333 F C 1.610 177.416 175.800 0.010 0.000 1.141 333 F CA 0.243 58.119 58.000 -0.207 0.000 1.146 333 F CB -0.984 37.810 39.000 -0.343 0.000 1.035 333 F HN 0.591 nan 8.300 nan 0.000 0.485 334 G N 0.754 109.548 108.800 -0.009 0.000 2.115 334 G HA2 0.311 4.271 3.960 -0.001 0.000 0.244 334 G HA3 0.311 4.271 3.960 -0.001 0.000 0.244 334 G C -1.099 173.833 174.900 0.054 0.000 1.105 334 G CA 0.174 45.292 45.100 0.030 0.000 0.893 334 G HN 0.824 nan 8.290 nan 0.000 0.443 335 P HA 0.607 nan 4.420 nan 0.000 0.235 335 P C 0.306 177.637 177.300 0.051 0.000 1.725 335 P CA 1.057 64.200 63.100 0.071 0.000 0.894 335 P CB -0.163 31.582 31.700 0.074 0.000 1.704 336 A N -0.570 122.273 122.820 0.038 0.000 3.365 336 A HA 0.708 5.028 4.320 -0.001 0.000 0.258 336 A C 0.920 178.510 177.584 0.010 0.000 0.964 336 A CA 1.086 53.137 52.037 0.023 0.000 0.988 336 A CB -0.221 18.790 19.000 0.018 0.000 1.193 336 A HN 0.512 nan 8.150 nan 0.000 0.508 337 T N -2.138 112.421 114.554 0.009 0.000 5.248 337 T HA 0.406 4.755 4.350 -0.001 0.000 0.266 337 T C 1.481 176.168 174.700 -0.021 0.000 2.214 337 T CA 1.166 63.255 62.100 -0.019 0.000 3.734 337 T CB -1.918 66.927 68.868 -0.038 0.000 0.193 337 T HN 1.876 nan 8.240 nan 0.000 0.517 343 I N 1.642 122.099 120.570 -0.189 0.000 2.585 343 I HA 0.125 4.295 4.170 -0.001 0.000 0.254 343 I C 2.487 178.408 176.117 -0.326 0.000 1.129 343 I CA 1.012 62.166 61.300 -0.242 0.000 1.455 343 I CB -0.077 37.762 38.000 -0.269 0.000 1.111 343 I HN 0.170 nan 8.210 nan 0.000 0.433 344 A N 1.143 123.692 122.820 -0.452 0.000 1.865 344 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 344 A C 2.412 179.327 177.584 -1.114 0.000 1.191 344 A CA 2.439 53.972 52.037 -0.840 0.000 0.623 344 A CB -1.155 17.138 19.000 -1.179 0.000 0.826 344 A HN 0.422 nan 8.150 nan 0.000 0.444 345 E N -0.422 119.142 120.200 -1.060 0.000 2.058 345 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 345 E C 2.271 178.569 176.600 -0.504 0.000 0.997 345 E CA 2.204 58.118 56.400 -0.810 0.000 0.801 345 E CB -1.227 28.356 29.700 -0.196 0.000 0.746 345 E HN 1.144 nan 8.360 nan 0.000 0.450 346 A N -0.324 122.320 122.820 -0.292 0.000 2.121 346 A HA 0.183 4.502 4.320 -0.001 0.000 0.218 346 A C 2.336 179.832 177.584 -0.147 0.000 1.154 346 A CA 1.335 53.282 52.037 -0.149 0.000 0.679 346 A CB -0.257 18.678 19.000 -0.107 0.000 0.795 346 A HN 0.527 nan 8.150 nan 0.000 0.458 347 I N -1.533 118.900 120.570 -0.228 0.000 3.081 347 I HA -0.007 4.163 4.170 -0.001 0.000 0.274 347 I C 2.731 178.730 176.117 -0.197 0.000 1.178 347 I CA 0.700 61.926 61.300 -0.122 0.000 1.460 347 I CB -0.082 37.916 38.000 -0.004 0.000 1.137 347 I HN 0.294 nan 8.210 nan 0.000 0.443 348 A N 0.498 123.062 122.820 -0.426 0.000 1.872 348 A HA -0.187 4.133 4.320 -0.001 0.000 0.214 348 A C 1.963 179.253 177.584 -0.491 0.000 1.187 348 A CA 1.385 53.098 52.037 -0.539 0.000 0.614 348 A CB -0.718 17.760 19.000 -0.869 0.000 0.826 348 A HN 0.385 nan 8.150 nan 0.000 0.442 349 H N -0.178 118.706 119.070 -0.310 0.000 2.556 349 H HA 0.044 4.599 4.556 -0.001 0.000 0.268 349 H C 1.501 176.794 175.328 -0.058 0.000 0.996 349 H CA 1.281 57.253 56.048 -0.128 0.000 1.157 349 H CB -0.481 29.233 29.762 -0.080 0.000 1.355 349 H HN 0.419 nan 8.280 nan 0.000 0.597 350 T N 0.663 115.218 114.554 0.002 0.000 3.043 350 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 350 T C 1.109 175.780 174.700 -0.048 0.000 1.094 350 T CA 0.392 62.485 62.100 -0.012 0.000 1.127 350 T CB -0.010 68.843 68.868 -0.025 0.000 0.905 350 T HN 0.202 nan 8.240 nan 0.000 0.490 351 V N -0.393 119.494 119.914 -0.046 0.000 2.617 351 V HA 0.419 4.539 4.120 -0.001 0.000 0.298 351 V C -1.888 174.082 176.094 -0.207 0.000 1.048 351 V CA -2.217 60.005 62.300 -0.131 0.000 0.964 351 V CB 1.316 33.114 31.823 -0.042 0.000 1.004 351 V HN -0.109 nan 8.190 nan 0.000 0.466 352 P HA -0.062 nan 4.420 nan 0.000 0.215 352 P C -0.232 176.495 177.300 -0.955 0.000 1.163 352 P CA 1.651 64.240 63.100 -0.852 0.000 0.894 352 P CB -0.030 31.058 31.700 -1.021 0.000 0.791 353 F N -2.783 117.088 119.950 -0.133 0.000 2.563 353 F HA 0.544 5.070 4.527 -0.001 0.000 0.316 353 F C -0.132 175.660 175.800 -0.015 0.000 1.076 353 F CA -1.056 56.849 58.000 -0.157 0.000 0.921 353 F CB 1.548 40.469 39.000 -0.132 0.000 1.209 353 F HN -0.104 nan 8.300 nan 0.000 0.462 354 Y N -1.658 118.754 120.300 0.185 0.000 2.656 354 Y HA 0.698 5.248 4.550 -0.001 0.000 0.334 354 Y C -0.182 175.808 175.900 0.150 0.000 1.179 354 Y CA -2.147 56.034 58.100 0.136 0.000 1.050 354 Y CB 1.391 39.917 38.460 0.110 0.000 1.308 354 Y HN 0.638 nan 8.280 nan 0.000 0.456 355 G N -0.627 108.407 108.800 0.390 0.000 3.690 355 G HA2 0.407 4.367 3.960 -0.001 0.000 0.283 355 G HA3 0.407 4.367 3.960 -0.001 0.000 0.283 355 G C 0.518 175.642 174.900 0.373 0.000 1.057 355 G CA 0.268 45.549 45.100 0.301 0.000 0.821 355 G HN 1.231 nan 8.290 nan 0.000 0.526 370 V N 0.536 120.457 119.914 0.012 0.000 2.394 370 V HA 0.657 4.777 4.120 -0.001 0.000 0.282 370 V C 0.830 176.884 176.094 -0.067 0.000 1.031 370 V CA 0.709 62.995 62.300 -0.024 0.000 0.881 370 V CB 0.559 32.363 31.823 -0.032 0.000 0.982 370 V HN 0.451 nan 8.190 nan 0.000 0.451 371 D N 1.418 121.774 120.400 -0.075 0.000 3.028 371 D HA -0.205 4.434 4.640 -0.001 0.000 0.211 371 D C 0.866 177.103 176.300 -0.104 0.000 1.136 371 D CA 1.798 55.726 54.000 -0.120 0.000 0.987 371 D CB -1.030 39.642 40.800 -0.214 0.000 1.128 371 D HN 1.319 nan 8.370 nan 0.000 0.406 372 K N 0.070 120.453 120.400 -0.029 0.000 2.188 372 K HA 0.400 4.720 4.320 -0.001 0.000 0.246 372 K C 1.492 178.131 176.600 0.065 0.000 1.026 372 K CA 0.860 57.188 56.287 0.068 0.000 0.871 372 K CB 0.033 32.594 32.500 0.102 0.000 1.042 372 K HN 0.179 nan 8.250 nan 0.000 0.509 373 M N -0.699 118.963 119.600 0.103 0.000 2.449 373 M HA 0.195 4.674 4.480 -0.001 0.000 0.262 373 M C -0.630 175.656 176.300 -0.023 0.000 1.152 373 M CA 0.254 55.573 55.300 0.033 0.000 1.104 373 M CB 0.964 33.596 32.600 0.053 0.000 1.416 373 M HN 0.258 nan 8.290 nan 0.000 0.519 374 V N 1.374 121.322 119.914 0.055 0.000 2.777 374 V HA 0.476 4.595 4.120 -0.001 0.000 0.306 374 V C -0.997 175.178 176.094 0.136 0.000 1.112 374 V CA -0.814 61.516 62.300 0.049 0.000 0.917 374 V CB 2.885 34.746 31.823 0.064 0.000 1.018 374 V HN 0.108 nan 8.190 nan 0.000 0.426 375 I N 3.465 124.087 120.570 0.087 0.000 2.404 375 I HA 0.469 4.639 4.170 -0.001 0.000 0.293 375 I C -1.193 174.952 176.117 0.047 0.000 0.992 375 I CA -0.348 60.992 61.300 0.067 0.000 1.149 375 I CB 1.835 39.797 38.000 -0.063 0.000 1.315 375 I HN 0.679 nan 8.210 nan 0.000 0.446 376 W N 8.169 129.419 121.300 -0.084 0.000 2.632 376 W HA 0.526 5.185 4.660 -0.001 0.000 0.328 376 W C -1.962 174.620 176.519 0.105 0.000 1.044 376 W CA -1.258 56.046 57.345 -0.069 0.000 1.225 376 W CB 1.283 30.718 29.460 -0.043 0.000 1.396 376 W HN 0.333 nan 8.180 nan 0.000 0.499 377 W N 5.258 126.710 121.300 0.254 0.000 2.736 377 W HA 0.501 5.160 4.660 -0.001 0.000 0.335 377 W C -0.207 176.222 176.519 -0.148 0.000 1.059 377 W CA -1.116 56.205 57.345 -0.041 0.000 1.226 377 W CB 1.338 30.814 29.460 0.027 0.000 1.416 377 W HN 0.517 nan 8.180 nan 0.000 0.505 410 Q N -1.606 118.191 119.800 -0.005 0.000 2.636 410 Q HA 0.458 4.797 4.340 -0.001 0.000 0.197 410 Q C 0.103 176.100 176.000 -0.005 0.000 1.323 410 Q CA 0.953 56.754 55.803 -0.004 0.000 0.441 410 Q CB -2.751 25.982 28.738 -0.009 0.000 0.598 410 Q HN 2.528 nan 8.270 nan 0.000 0.320 411 I N 0.455 121.027 120.570 0.004 0.000 2.330 411 I HA 0.890 5.060 4.170 -0.001 0.000 0.289 411 I C 0.454 176.571 176.117 0.001 0.000 1.001 411 I CA 0.262 61.565 61.300 0.005 0.000 1.193 411 I CB 0.510 38.525 38.000 0.025 0.000 1.345 411 I HN 1.837 nan 8.210 nan 0.000 0.461 412 D N 5.425 125.818 120.400 -0.011 0.000 2.358 412 D HA 0.572 5.211 4.640 -0.001 0.000 0.244 412 D C -2.401 173.888 176.300 -0.018 0.000 1.163 412 D CA -1.521 52.469 54.000 -0.016 0.000 0.945 412 D CB -0.020 40.764 40.800 -0.027 0.000 1.152 412 D HN 0.716 nan 8.370 nan 0.000 0.451 413 P HA 0.141 nan 4.420 nan 0.000 0.242 413 P C -0.286 176.978 177.300 -0.061 0.000 1.116 413 P CA 0.477 63.557 63.100 -0.034 0.000 0.954 413 P CB -0.494 31.181 31.700 -0.040 0.000 0.908 414 T N 1.468 115.991 114.554 -0.051 0.000 2.756 414 T HA 0.349 4.698 4.350 -0.001 0.000 0.290 414 T C -1.947 172.689 174.700 -0.106 0.000 0.985 414 T CA -2.501 59.553 62.100 -0.077 0.000 0.955 414 T CB 1.527 70.377 68.868 -0.030 0.000 0.930 414 T HN -0.031 nan 8.240 nan 0.000 0.451 415 P HA -0.176 nan 4.420 nan 0.000 0.216 415 P C -0.033 177.336 177.300 0.115 0.000 1.151 415 P CA 1.236 64.130 63.100 -0.342 0.000 0.953 415 P CB -0.179 30.888 31.700 -1.056 0.000 0.789 416 V N -4.224 115.786 119.914 0.160 0.000 3.478 416 V HA -0.078 4.041 4.120 -0.001 0.000 0.498 416 V C -0.115 176.128 176.094 0.249 0.000 0.682 416 V CA 0.733 63.065 62.300 0.054 0.000 2.047 416 V CB -2.122 29.554 31.823 -0.245 0.000 2.481 416 V HN 0.282 nan 8.190 nan 0.000 0.507 417 I N 5.050 125.645 120.570 0.042 0.000 2.500 417 I HA 0.882 5.052 4.170 -0.001 0.000 0.286 417 I C -0.353 175.801 176.117 0.062 0.000 1.063 417 I CA -0.821 60.439 61.300 -0.067 0.000 1.062 417 I CB 1.954 39.799 38.000 -0.258 0.000 1.223 417 I HN 0.778 nan 8.210 nan 0.000 0.435 418 V N 3.757 123.763 119.914 0.154 0.000 2.567 418 V HA 0.785 4.905 4.120 -0.001 0.000 0.289 418 V C 0.633 177.017 176.094 0.484 0.000 1.049 418 V CA -0.375 62.117 62.300 0.321 0.000 0.969 418 V CB 1.468 33.402 31.823 0.186 0.000 0.995 418 V HN 0.915 nan 8.190 nan 0.000 0.471 419 T N 3.609 118.454 114.554 0.485 0.000 3.050 419 T HA 0.670 5.020 4.350 -0.001 0.000 0.310 419 T C -0.492 174.439 174.700 0.384 0.000 0.978 419 T CA -0.190 62.203 62.100 0.489 0.000 1.013 419 T CB 1.167 70.335 68.868 0.500 0.000 1.000 419 T HN 1.129 nan 8.240 nan 0.000 0.447 420 S N 1.586 117.558 115.700 0.453 0.000 2.631 420 S HA 0.539 5.008 4.470 -0.001 0.000 0.267 420 S C 0.270 175.133 174.600 0.438 0.000 1.096 420 S CA -0.052 58.344 58.200 0.326 0.000 0.911 420 S CB 0.285 63.599 63.200 0.189 0.000 1.175 420 S HN 0.617 nan 8.310 nan 0.000 0.478 421 N N -0.893 117.988 118.700 0.302 0.000 2.181 421 N HA 0.337 5.077 4.740 -0.001 0.000 0.207 421 N C 0.452 176.137 175.510 0.293 0.000 1.182 421 N CA 0.486 53.722 53.050 0.310 0.000 0.893 421 N CB 0.238 38.837 38.487 0.187 0.000 1.032 421 N HN 0.825 nan 8.380 nan 0.000 0.513 422 T N 2.167 116.835 114.554 0.190 0.000 2.758 422 T HA 0.300 4.649 4.350 -0.001 0.000 0.249 422 T C 0.796 175.544 174.700 0.081 0.000 1.011 422 T CA 0.534 62.682 62.100 0.081 0.000 1.301 422 T CB -1.584 67.271 68.868 -0.022 0.000 0.992 422 T HN 0.803 nan 8.240 nan 0.000 0.549 442 Q N 1.041 120.720 119.800 -0.202 0.000 2.368 442 Q HA -0.141 4.198 4.340 -0.001 0.000 0.210 442 Q C 1.027 176.874 176.000 -0.255 0.000 0.982 442 Q CA 1.375 56.941 55.803 -0.396 0.000 0.884 442 Q CB -0.141 28.319 28.738 -0.462 0.000 0.933 442 Q HN 0.296 nan 8.270 nan 0.000 0.460 443 D N -0.892 119.434 120.400 -0.122 0.000 2.706 443 D HA 0.121 4.761 4.640 -0.001 0.000 0.236 443 D C -0.354 175.928 176.300 -0.029 0.000 1.231 443 D CA 0.146 54.111 54.000 -0.059 0.000 0.828 443 D CB 0.023 40.805 40.800 -0.030 0.000 1.015 443 D HN 0.116 nan 8.370 nan 0.000 0.484 444 R N 0.550 121.034 120.500 -0.027 0.000 2.470 444 R HA 0.371 4.711 4.340 -0.001 0.000 0.354 444 R C -0.042 176.306 176.300 0.081 0.000 1.058 444 R CA -0.136 55.981 56.100 0.030 0.000 1.183 444 R CB -0.801 29.527 30.300 0.047 0.000 1.398 444 R HN 0.365 nan 8.270 nan 0.000 0.679 445 M N -1.986 117.652 119.600 0.064 0.000 2.525 445 M HA 0.601 5.080 4.480 -0.001 0.000 0.286 445 M C -1.986 174.421 176.300 0.178 0.000 1.019 445 M CA -0.705 54.716 55.300 0.201 0.000 0.865 445 M CB 1.097 33.875 32.600 0.295 0.000 1.851 445 M HN -0.089 nan 8.290 nan 0.000 0.544 446 F N 1.925 121.950 119.950 0.125 0.000 2.420 446 F HA 0.683 5.210 4.527 -0.001 0.000 0.352 446 F C 0.834 176.601 175.800 -0.055 0.000 1.108 446 F CA 0.367 58.345 58.000 -0.036 0.000 1.162 446 F CB 1.219 40.150 39.000 -0.115 0.000 1.118 446 F HN 0.774 nan 8.300 nan 0.000 0.510 447 K N 4.582 124.846 120.400 -0.226 0.000 2.293 447 K HA 0.617 4.936 4.320 -0.001 0.000 0.267 447 K C -1.499 174.837 176.600 -0.439 0.000 1.010 447 K CA -0.451 55.574 56.287 -0.437 0.000 0.875 447 K CB 0.138 31.925 32.500 -1.188 0.000 1.106 447 K HN 0.504 nan 8.250 nan 0.000 0.450 448 F N 1.466 121.218 119.950 -0.330 0.000 2.426 448 F HA 0.299 4.825 4.527 -0.001 0.000 0.348 448 F C 0.744 176.430 175.800 -0.191 0.000 1.124 448 F CA -0.749 57.079 58.000 -0.287 0.000 1.008 448 F CB 2.262 41.022 39.000 -0.400 0.000 1.139 448 F HN 0.587 nan 8.300 nan 0.000 0.452 449 E N 4.304 124.623 120.200 0.198 0.000 2.044 449 E HA 0.231 4.580 4.350 -0.001 0.000 0.282 449 E C -0.797 175.913 176.600 0.184 0.000 1.031 449 E CA -0.490 55.965 56.400 0.091 0.000 0.824 449 E CB 0.839 30.566 29.700 0.045 0.000 1.076 449 E HN 0.452 nan 8.360 nan 0.000 0.395 450 L N 3.934 125.210 121.223 0.088 0.000 2.648 450 L HA 0.185 4.524 4.340 -0.001 0.000 0.238 450 L C 0.997 177.895 176.870 0.046 0.000 1.316 450 L CA 0.353 55.243 54.840 0.083 0.000 1.241 450 L CB -0.065 42.011 42.059 0.030 0.000 1.499 450 L HN 0.487 nan 8.230 nan 0.000 0.411 451 T N -0.204 114.376 114.554 0.044 0.000 2.997 451 T HA 0.768 5.118 4.350 -0.001 0.000 0.311 451 T C 0.513 175.220 174.700 0.012 0.000 1.079 451 T CA 0.171 62.283 62.100 0.021 0.000 0.982 451 T CB -0.101 68.774 68.868 0.010 0.000 1.032 451 T HN 0.490 nan 8.240 nan 0.000 0.581 452 R N 0.587 121.093 120.500 0.010 0.000 3.006 452 R HA 1.017 5.356 4.340 -0.001 0.000 0.261 452 R C -0.754 175.545 176.300 -0.000 0.000 1.113 452 R CA -0.071 56.029 56.100 0.000 0.000 0.973 452 R CB 0.251 30.550 30.300 -0.003 0.000 1.341 452 R HN 1.417 nan 8.270 nan 0.000 0.437 453 R N 0.804 121.300 120.500 -0.006 0.000 2.695 453 R HA 0.648 4.987 4.340 -0.001 0.000 0.288 453 R C -0.832 175.462 176.300 -0.010 0.000 1.344 453 R CA -0.433 55.664 56.100 -0.005 0.000 1.005 453 R CB 0.028 30.326 30.300 -0.003 0.000 1.233 453 R HN 0.674 nan 8.270 nan 0.000 0.442 454 L N 1.847 123.064 121.223 -0.011 0.000 2.397 454 L HA 0.567 4.907 4.340 -0.001 0.000 0.271 454 L C 1.256 178.120 176.870 -0.011 0.000 1.148 454 L CA 0.085 54.915 54.840 -0.016 0.000 0.825 454 L CB 1.342 43.389 42.059 -0.021 0.000 1.117 454 L HN 0.918 nan 8.230 nan 0.000 0.456 455 D N -0.954 119.439 120.400 -0.012 0.000 2.433 455 D HA 0.355 4.994 4.640 -0.001 0.000 0.255 455 D C 1.205 177.501 176.300 -0.007 0.000 1.226 455 D CA 0.510 54.505 54.000 -0.009 0.000 1.015 455 D CB 0.022 40.816 40.800 -0.009 0.000 1.091 455 D HN 0.869 nan 8.370 nan 0.000 0.527 456 H N -0.965 118.102 119.070 -0.005 0.000 2.491 456 H HA -0.046 4.509 4.556 -0.001 0.000 0.290 456 H C 1.711 177.036 175.328 -0.005 0.000 1.050 456 H CA 1.829 57.875 56.048 -0.003 0.000 1.309 456 H CB -0.667 29.094 29.762 -0.001 0.000 1.392 456 H HN 0.593 nan 8.280 nan 0.000 0.554 457 D N -0.046 120.350 120.400 -0.007 0.000 2.095 457 D HA -0.072 4.567 4.640 -0.001 0.000 0.192 457 D C 1.441 177.734 176.300 -0.012 0.000 0.990 457 D CA 1.595 55.590 54.000 -0.009 0.000 0.836 457 D CB -1.070 39.724 40.800 -0.010 0.000 0.979 457 D HN 0.626 nan 8.370 nan 0.000 0.447 458 F N 0.781 120.721 119.950 -0.016 0.000 2.496 458 F HA 0.491 5.017 4.527 -0.001 0.000 0.344 458 F C 1.412 177.201 175.800 -0.018 0.000 1.155 458 F CA 0.052 58.040 58.000 -0.021 0.000 1.302 458 F CB 0.323 39.306 39.000 -0.029 0.000 1.159 458 F HN 0.105 nan 8.300 nan 0.000 0.595 459 G N -0.348 108.440 108.800 -0.021 0.000 3.418 459 G HA2 0.599 4.558 3.960 -0.001 0.000 0.179 459 G HA3 0.599 4.558 3.960 -0.001 0.000 0.179 459 G C 0.561 175.449 174.900 -0.020 0.000 1.212 459 G CA 0.239 45.330 45.100 -0.015 0.000 0.935 459 G HN 1.389 nan 8.290 nan 0.000 0.716 460 K N 0.279 120.671 120.400 -0.013 0.000 2.436 460 K HA 0.499 4.819 4.320 -0.001 0.000 0.275 460 K C 1.362 177.943 176.600 -0.032 0.000 0.999 460 K CA 0.335 56.613 56.287 -0.015 0.000 0.980 460 K CB 0.680 33.180 32.500 -0.001 0.000 0.919 460 K HN 0.607 nan 8.250 nan 0.000 0.484 461 V N 1.192 121.077 119.914 -0.048 0.000 2.427 461 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 461 V C 0.608 176.674 176.094 -0.046 0.000 1.051 461 V CA 1.776 64.034 62.300 -0.070 0.000 1.048 461 V CB -1.106 30.652 31.823 -0.108 0.000 0.666 461 V HN 1.165 nan 8.190 nan 0.000 0.456 462 T N 0.528 115.067 114.554 -0.025 0.000 0.567 462 T HA -0.115 4.234 4.350 -0.001 0.000 0.771 462 T C 0.920 175.621 174.700 0.002 0.000 0.992 462 T CA 0.450 62.545 62.100 -0.008 0.000 4.062 462 T CB -0.241 68.622 68.868 -0.008 0.000 2.294 462 T HN 0.588 nan 8.240 nan 0.000 0.396 463 K N 3.000 123.407 120.400 0.012 0.000 2.113 463 K HA -0.262 4.057 4.320 -0.001 0.000 0.208 463 K C 1.936 178.556 176.600 0.033 0.000 1.047 463 K CA 2.241 58.541 56.287 0.022 0.000 0.928 463 K CB -0.355 32.158 32.500 0.020 0.000 0.716 463 K HN 0.663 nan 8.250 nan 0.000 0.446 464 Q N 1.435 121.251 119.800 0.026 0.000 2.061 464 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 464 Q C 1.829 177.856 176.000 0.045 0.000 0.984 464 Q CA 2.212 58.033 55.803 0.031 0.000 0.846 464 Q CB -0.098 28.652 28.738 0.019 0.000 0.902 464 Q HN 0.653 nan 8.270 nan 0.000 0.421 465 E N -1.088 119.133 120.200 0.035 0.000 2.152 465 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 465 E C 2.004 178.670 176.600 0.111 0.000 0.983 465 E CA 1.021 57.447 56.400 0.045 0.000 0.818 465 E CB 0.095 29.793 29.700 -0.004 0.000 0.758 465 E HN 0.180 nan 8.360 nan 0.000 0.467 466 V N 1.753 121.730 119.914 0.105 0.000 2.261 466 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 466 V C 2.662 178.955 176.094 0.332 0.000 1.047 466 V CA 2.577 65.002 62.300 0.208 0.000 1.015 466 V CB -0.869 31.029 31.823 0.125 0.000 0.642 466 V HN 0.376 nan 8.190 nan 0.000 0.446 467 K N -0.006 120.507 120.400 0.189 0.000 2.147 467 K HA -0.230 4.089 4.320 -0.001 0.000 0.205 467 K C 1.861 178.577 176.600 0.194 0.000 1.049 467 K CA 2.296 58.683 56.287 0.166 0.000 0.936 467 K CB -1.798 30.753 32.500 0.084 0.000 0.722 467 K HN 0.771 nan 8.250 nan 0.000 0.446 468 D N -0.673 119.828 120.400 0.169 0.000 2.194 468 D HA 0.066 4.705 4.640 -0.001 0.000 0.204 468 D C 1.785 178.197 176.300 0.186 0.000 0.964 468 D CA 1.044 55.126 54.000 0.136 0.000 0.846 468 D CB -0.364 40.481 40.800 0.074 0.000 0.962 468 D HN 0.483 nan 8.370 nan 0.000 0.490 469 F N 0.373 120.375 119.950 0.086 0.000 2.075 469 F HA 0.028 4.554 4.527 -0.001 0.000 0.297 469 F C 1.870 177.705 175.800 0.058 0.000 1.113 469 F CA 1.230 59.253 58.000 0.039 0.000 1.218 469 F CB -0.426 38.531 39.000 -0.072 0.000 0.984 469 F HN 0.145 nan 8.300 nan 0.000 0.472 470 F N 0.514 120.480 119.950 0.027 0.000 2.269 470 F HA -0.087 4.439 4.527 -0.001 0.000 0.301 470 F C 2.774 178.525 175.800 -0.081 0.000 1.082 470 F CA 1.759 59.717 58.000 -0.071 0.000 1.360 470 F CB -1.358 37.678 39.000 0.059 0.000 1.041 470 F HN -0.029 nan 8.300 nan 0.000 0.512 471 R N -0.267 120.319 120.500 0.144 0.000 2.070 471 R HA -0.214 4.125 4.340 -0.001 0.000 0.233 471 R C 1.969 178.297 176.300 0.046 0.000 1.137 471 R CA 1.683 57.836 56.100 0.089 0.000 0.945 471 R CB -2.377 27.981 30.300 0.097 0.000 0.845 471 R HN 0.533 nan 8.270 nan 0.000 0.430 472 W N 1.266 122.445 121.300 -0.202 0.000 2.302 472 W HA -0.189 4.471 4.660 -0.001 0.000 0.320 472 W C 2.511 178.785 176.519 -0.408 0.000 1.241 472 W CA 2.260 59.391 57.345 -0.355 0.000 1.264 472 W CB -0.712 28.465 29.460 -0.471 0.000 1.154 472 W HN 0.470 nan 8.180 nan 0.000 0.483 473 A N 0.361 122.868 122.820 -0.521 0.000 2.084 473 A HA -0.186 4.133 4.320 -0.001 0.000 0.221 473 A C 1.991 179.382 177.584 -0.322 0.000 1.161 473 A CA 3.295 54.963 52.037 -0.615 0.000 0.653 473 A CB -1.312 17.322 19.000 -0.610 0.000 0.802 473 A HN 0.384 nan 8.150 nan 0.000 0.457 474 K N -0.602 119.699 120.400 -0.165 0.000 2.262 474 K HA 0.004 4.324 4.320 -0.001 0.000 0.200 474 K C 1.221 177.807 176.600 -0.024 0.000 1.049 474 K CA 1.191 57.440 56.287 -0.063 0.000 0.979 474 K CB -0.392 32.103 32.500 -0.008 0.000 0.773 474 K HN 0.515 nan 8.250 nan 0.000 0.474 475 D N -0.513 119.912 120.400 0.041 0.000 2.328 475 D HA 0.093 4.733 4.640 -0.001 0.000 0.226 475 D C 0.281 176.695 176.300 0.191 0.000 1.066 475 D CA 0.399 54.492 54.000 0.155 0.000 0.861 475 D CB 0.364 41.315 40.800 0.251 0.000 0.912 475 D HN 0.635 nan 8.370 nan 0.000 0.521 476 H N -1.075 117.822 119.070 -0.288 0.000 3.539 476 H HA 0.247 4.803 4.556 -0.001 0.000 0.134 476 H C 0.299 175.491 175.328 -0.227 0.000 1.139 476 H CA -0.034 55.832 56.048 -0.305 0.000 1.031 476 H CB 0.330 29.745 29.762 -0.579 0.000 1.174 476 H HN -0.306 nan 8.280 nan 0.000 0.297 477 V N 0.423 120.265 119.914 -0.120 0.000 3.648 477 V HA -0.017 4.103 4.120 -0.001 0.000 0.521 477 V C -0.788 175.294 176.094 -0.021 0.000 0.682 477 V CA 0.427 62.678 62.300 -0.083 0.000 2.077 477 V CB -1.362 30.432 31.823 -0.048 0.000 2.491 477 V HN 0.697 nan 8.190 nan 0.000 0.514 478 V N -1.937 117.993 119.914 0.028 0.000 3.167 478 V HA 0.934 5.054 4.120 -0.001 0.000 0.293 478 V C -0.097 176.083 176.094 0.144 0.000 1.379 478 V CA -0.307 62.049 62.300 0.094 0.000 1.019 478 V CB 1.355 33.267 31.823 0.149 0.000 1.115 478 V HN 2.004 nan 8.190 nan 0.000 0.442 479 E N 0.783 121.086 120.200 0.170 0.000 2.442 479 E HA 0.475 4.825 4.350 -0.001 0.000 0.262 479 E C -0.332 176.439 176.600 0.286 0.000 1.004 479 E CA 0.255 56.784 56.400 0.214 0.000 0.928 479 E CB 0.944 30.755 29.700 0.186 0.000 0.937 479 E HN 1.387 nan 8.360 nan 0.000 0.446 480 V N 1.803 121.880 119.914 0.272 0.000 2.417 480 V HA 0.628 4.748 4.120 -0.001 0.000 0.291 480 V C 0.671 176.951 176.094 0.311 0.000 1.024 480 V CA -0.293 62.105 62.300 0.164 0.000 0.861 480 V CB 1.178 32.885 31.823 -0.193 0.000 0.985 480 V HN 1.010 nan 8.190 nan 0.000 0.436 481 E N 3.503 123.926 120.200 0.371 0.000 2.166 481 E HA 0.172 4.521 4.350 -0.001 0.000 0.279 481 E C 0.107 176.860 176.600 0.256 0.000 1.095 481 E CA -0.385 56.198 56.400 0.306 0.000 0.888 481 E CB -0.186 29.663 29.700 0.247 0.000 1.041 481 E HN 0.855 nan 8.360 nan 0.000 0.414 482 H N 2.407 121.479 119.070 0.004 0.000 3.145 482 H HA 0.308 4.864 4.556 -0.001 0.000 0.263 482 H C 0.026 175.249 175.328 -0.175 0.000 1.057 482 H CA 0.519 56.485 56.048 -0.136 0.000 1.477 482 H CB -0.008 29.729 29.762 -0.042 0.000 1.529 482 H HN 0.850 nan 8.280 nan 0.000 0.508 483 E N 2.243 122.300 120.200 -0.239 0.000 2.393 483 E HA 0.126 4.475 4.350 -0.001 0.000 0.282 483 E C -1.648 174.849 176.600 -0.172 0.000 1.096 483 E CA -0.941 55.385 56.400 -0.123 0.000 0.866 483 E CB 0.473 30.189 29.700 0.026 0.000 1.232 483 E HN 0.217 nan 8.360 nan 0.000 0.431 484 F N 2.743 122.561 119.950 -0.220 0.000 2.471 484 F HA 0.385 4.911 4.527 -0.001 0.000 0.353 484 F C -0.575 175.121 175.800 -0.173 0.000 1.113 484 F CA 0.415 58.227 58.000 -0.313 0.000 1.262 484 F CB 0.074 38.831 39.000 -0.404 0.000 1.146 484 F HN 0.548 nan 8.300 nan 0.000 0.578 485 Y N 3.154 123.077 120.300 -0.629 0.000 2.895 485 Y HA -0.103 4.447 4.550 -0.001 0.000 0.063 485 Y C -0.093 175.671 175.900 -0.228 0.000 2.123 485 Y CA -0.034 57.804 58.100 -0.437 0.000 1.099 485 Y CB -1.586 36.729 38.460 -0.242 0.000 1.776 485 Y HN 0.592 nan 8.280 nan 0.000 0.306 486 V N 0.466 120.301 119.914 -0.132 0.000 2.924 486 V HA 0.170 4.289 4.120 -0.001 0.000 0.305 486 V C 1.492 177.666 176.094 0.132 0.000 1.073 486 V CA -0.278 62.008 62.300 -0.024 0.000 1.098 486 V CB 1.627 33.254 31.823 -0.327 0.000 1.000 486 V HN 0.737 nan 8.190 nan 0.000 0.484 487 K N 1.192 121.721 120.400 0.215 0.000 2.192 487 K HA -0.387 3.933 4.320 -0.001 0.000 0.214 487 K C 1.790 178.406 176.600 0.026 0.000 1.046 487 K CA 2.727 59.050 56.287 0.059 0.000 0.937 487 K CB -0.383 31.997 32.500 -0.199 0.000 0.734 487 K HN 1.025 nan 8.250 nan 0.000 0.473 488 K N -1.946 118.541 120.400 0.144 0.000 3.599 488 K HA -0.194 4.125 4.320 -0.001 0.000 0.317 488 K C 0.207 176.691 176.600 -0.193 0.000 0.781 488 K CA 1.934 58.112 56.287 -0.182 0.000 1.375 488 K CB -1.701 30.646 32.500 -0.254 0.000 1.412 488 K HN 0.383 nan 8.250 nan 0.000 0.455 489 G N -0.409 108.328 108.800 -0.105 0.000 2.488 489 G HA2 0.578 4.537 3.960 -0.001 0.000 0.318 489 G HA3 0.578 4.537 3.960 -0.001 0.000 0.318 489 G C 0.465 175.325 174.900 -0.066 0.000 1.188 489 G CA -0.429 44.611 45.100 -0.099 0.000 0.944 489 G HN 0.582 nan 8.290 nan 0.000 0.495 490 G N 0.000 108.772 108.800 -0.046 0.000 5.446 490 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 490 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 490 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925