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 3nvy_1_K DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.305 177.300 0.008 0.000 1.155 224 P CA 0.000 63.017 63.100 -0.139 0.000 0.800 224 P CB 0.000 31.595 31.700 -0.175 0.000 0.726 225 K N -0.093 120.362 120.400 0.092 0.000 2.395 225 K HA 0.689 5.009 4.320 0.000 0.000 0.245 225 K C -0.449 176.298 176.600 0.246 0.000 1.017 225 K CA -1.181 55.191 56.287 0.142 0.000 0.852 225 K CB 2.079 34.625 32.500 0.077 0.000 1.311 225 K HN 0.286 nan 8.250 nan 0.000 0.452 226 Q N 1.706 121.595 119.800 0.147 0.000 2.311 226 Q HA 0.169 4.509 4.340 0.000 0.000 0.272 226 Q C -1.147 174.868 176.000 0.025 0.000 1.012 226 Q CA -0.229 55.632 55.803 0.096 0.000 0.891 226 Q CB 0.487 29.248 28.738 0.037 0.000 1.201 226 Q HN 0.537 nan 8.270 nan 0.000 0.391 227 L N 4.114 125.298 121.223 -0.066 0.000 2.334 227 L HA 0.613 4.953 4.340 0.000 0.000 0.276 227 L C -0.211 176.384 176.870 -0.459 0.000 1.014 227 L CA -0.828 53.843 54.840 -0.282 0.000 0.815 227 L CB 1.935 43.780 42.059 -0.356 0.000 1.268 227 L HN 0.642 nan 8.230 nan 0.000 0.428 228 R N 2.268 122.448 120.500 -0.534 0.000 2.437 228 R HA 0.627 4.967 4.340 0.000 0.000 0.310 228 R C -1.776 174.198 176.300 -0.543 0.000 0.955 228 R CA -0.400 55.461 56.100 -0.399 0.000 0.851 228 R CB 1.228 31.432 30.300 -0.159 0.000 1.161 228 R HN 0.414 nan 8.270 nan 0.000 0.446 229 F N 1.907 121.907 119.950 0.083 0.000 2.520 229 F HA 0.415 4.942 4.527 0.000 0.000 0.322 229 F C 0.013 175.838 175.800 0.041 0.000 1.103 229 F CA -0.837 57.173 58.000 0.017 0.000 0.926 229 F CB 2.380 41.321 39.000 -0.098 0.000 1.154 229 F HN 0.305 nan 8.300 nan 0.000 0.453 230 E N 1.325 121.646 120.200 0.203 0.000 2.241 230 E HA 0.523 4.873 4.350 0.000 0.000 0.263 230 E C -0.288 176.362 176.600 0.083 0.000 0.882 230 E CA -0.598 55.873 56.400 0.118 0.000 0.769 230 E CB 2.400 32.146 29.700 0.077 0.000 1.185 230 E HN 0.832 nan 8.360 nan 0.000 0.415 231 G N 1.532 110.373 108.800 0.069 0.000 3.107 231 G HA2 0.131 4.091 3.960 0.000 0.000 0.232 231 G HA3 0.131 4.091 3.960 0.000 0.000 0.232 231 G C 0.441 175.358 174.900 0.029 0.000 1.339 231 G CA -0.327 44.795 45.100 0.037 0.000 1.033 231 G HN 0.478 nan 8.290 nan 0.000 0.567 232 E N -0.466 119.744 120.200 0.017 0.000 2.077 232 E HA -0.067 4.283 4.350 0.000 0.000 0.193 232 E C 2.110 178.719 176.600 0.015 0.000 0.989 232 E CA 0.858 57.265 56.400 0.011 0.000 0.800 232 E CB 0.107 29.808 29.700 0.002 0.000 0.746 232 E HN 0.316 nan 8.360 nan 0.000 0.452 233 R N -0.482 120.030 120.500 0.021 0.000 2.517 233 R HA 0.221 4.561 4.340 0.000 0.000 0.265 233 R C -0.411 175.913 176.300 0.040 0.000 0.921 233 R CA -0.006 56.106 56.100 0.021 0.000 1.054 233 R CB 1.743 32.048 30.300 0.009 0.000 1.340 233 R HN -0.118 nan 8.270 nan 0.000 0.551 234 V N 0.963 120.913 119.914 0.060 0.000 2.709 234 V HA 0.339 4.459 4.120 0.000 0.000 0.308 234 V C -0.409 175.752 176.094 0.111 0.000 1.062 234 V CA -0.711 61.645 62.300 0.093 0.000 0.901 234 V CB 2.348 34.252 31.823 0.136 0.000 1.003 234 V HN -0.024 nan 8.190 nan 0.000 0.425 235 T N 4.534 119.148 114.554 0.101 0.000 2.797 235 T HA 0.414 4.764 4.350 0.000 0.000 0.279 235 T C -1.111 173.694 174.700 0.175 0.000 0.991 235 T CA -0.236 61.932 62.100 0.113 0.000 0.979 235 T CB 1.021 69.903 68.868 0.024 0.000 0.943 235 T HN 0.668 nan 8.240 nan 0.000 0.444 236 W N 5.640 126.952 121.300 0.019 0.000 2.587 236 W HA 0.643 5.303 4.660 0.000 0.000 0.324 236 W C -2.065 174.425 176.519 -0.048 0.000 1.040 236 W CA -1.475 55.882 57.345 0.021 0.000 1.222 236 W CB 0.619 30.154 29.460 0.126 0.000 1.381 236 W HN 0.510 nan 8.180 nan 0.000 0.483 237 I N 5.036 125.567 120.570 -0.065 0.000 2.436 237 I HA 0.070 4.240 4.170 0.000 0.000 0.289 237 I C -0.227 175.769 176.117 -0.203 0.000 1.010 237 I CA -0.816 60.433 61.300 -0.084 0.000 1.098 237 I CB 2.186 40.120 38.000 -0.110 0.000 1.266 237 I HN 0.286 nan 8.210 nan 0.000 0.434 238 Q N 5.165 124.909 119.800 -0.094 0.000 2.349 238 Q HA 0.533 4.873 4.340 0.000 0.000 0.254 238 Q C -0.466 175.426 176.000 -0.179 0.000 0.980 238 Q CA -0.321 55.350 55.803 -0.221 0.000 0.924 238 Q CB 1.332 29.847 28.738 -0.373 0.000 1.209 238 Q HN 0.731 nan 8.270 nan 0.000 0.445 239 A N 2.856 125.589 122.820 -0.145 0.000 2.366 239 A HA 0.376 4.696 4.320 0.000 0.000 0.272 239 A C 0.803 178.458 177.584 0.118 0.000 1.135 239 A CA 0.140 52.164 52.037 -0.021 0.000 0.804 239 A CB 0.505 19.480 19.000 -0.042 0.000 1.064 239 A HN 0.955 nan 8.150 nan 0.000 0.499 240 S N 1.137 116.951 115.700 0.190 0.000 2.483 240 S HA 0.139 4.609 4.470 0.000 0.000 0.221 240 S C 0.780 175.482 174.600 0.170 0.000 1.030 240 S CA 0.825 59.205 58.200 0.300 0.000 0.925 240 S CB -0.337 63.023 63.200 0.267 0.000 0.795 240 S HN 1.288 nan 8.310 nan 0.000 0.511 241 T N -1.211 113.405 114.554 0.102 0.000 2.906 241 T HA 0.623 4.973 4.350 0.000 0.000 0.295 241 T C 0.522 175.247 174.700 0.041 0.000 1.075 241 T CA -0.760 61.378 62.100 0.063 0.000 1.005 241 T CB 1.408 70.302 68.868 0.043 0.000 1.136 241 T HN -0.038 nan 8.240 nan 0.000 0.498 242 L N 1.380 122.620 121.223 0.028 0.000 2.043 242 L HA -0.100 4.240 4.340 0.000 0.000 0.212 242 L C 2.411 179.284 176.870 0.005 0.000 1.075 242 L CA 1.983 56.830 54.840 0.012 0.000 0.752 242 L CB -0.915 41.148 42.059 0.006 0.000 0.891 242 L HN 0.774 nan 8.230 nan 0.000 0.432 243 K N -0.119 120.286 120.400 0.007 0.000 2.032 243 K HA -0.192 4.128 4.320 0.000 0.000 0.209 243 K C 1.906 178.507 176.600 0.002 0.000 1.048 243 K CA 1.931 58.220 56.287 0.002 0.000 0.927 243 K CB -1.044 31.458 32.500 0.004 0.000 0.712 243 K HN 0.479 nan 8.250 nan 0.000 0.441 244 E N 0.972 121.177 120.200 0.009 0.000 2.070 244 E HA -0.194 4.156 4.350 0.000 0.000 0.197 244 E C 2.045 178.643 176.600 -0.003 0.000 1.004 244 E CA 1.207 57.611 56.400 0.007 0.000 0.805 244 E CB -0.304 29.406 29.700 0.017 0.000 0.744 244 E HN 0.139 nan 8.360 nan 0.000 0.451 245 L N 1.042 122.261 121.223 -0.008 0.000 1.989 245 L HA -0.209 4.131 4.340 0.000 0.000 0.211 245 L C 2.070 178.928 176.870 -0.020 0.000 1.071 245 L CA 1.738 56.564 54.840 -0.023 0.000 0.749 245 L CB -0.413 41.630 42.059 -0.025 0.000 0.890 245 L HN 0.133 nan 8.230 nan 0.000 0.431 246 L N -0.871 120.342 121.223 -0.015 0.000 2.093 246 L HA -0.171 4.169 4.340 0.000 0.000 0.208 246 L C 2.319 179.180 176.870 -0.016 0.000 1.085 246 L CA 1.166 55.995 54.840 -0.017 0.000 0.755 246 L CB -0.965 41.085 42.059 -0.016 0.000 0.904 246 L HN 0.308 nan 8.230 nan 0.000 0.435 247 D N 0.484 120.876 120.400 -0.012 0.000 2.084 247 D HA -0.152 4.488 4.640 0.000 0.000 0.194 247 D C 2.428 178.721 176.300 -0.011 0.000 0.990 247 D CA 1.239 55.230 54.000 -0.014 0.000 0.826 247 D CB -0.181 40.614 40.800 -0.008 0.000 0.971 247 D HN 0.239 nan 8.370 nan 0.000 0.453 248 L N 0.398 121.626 121.223 0.009 0.000 2.042 248 L HA -0.199 4.141 4.340 0.000 0.000 0.210 248 L C 2.372 179.274 176.870 0.053 0.000 1.076 248 L CA 1.127 56.000 54.840 0.056 0.000 0.749 248 L CB -0.260 41.824 42.059 0.042 0.000 0.893 248 L HN -0.043 nan 8.230 nan 0.000 0.432 249 K N 0.101 120.506 120.400 0.009 0.000 2.211 249 K HA -0.076 4.244 4.320 0.000 0.000 0.203 249 K C 1.928 178.519 176.600 -0.016 0.000 1.050 249 K CA 1.140 57.426 56.287 -0.001 0.000 0.945 249 K CB -0.060 32.427 32.500 -0.021 0.000 0.732 249 K HN 0.263 nan 8.250 nan 0.000 0.451 250 A N 0.345 123.145 122.820 -0.032 0.000 1.872 250 A HA -0.143 4.177 4.320 0.000 0.000 0.214 250 A C 2.015 179.542 177.584 -0.095 0.000 1.187 250 A CA 1.331 53.338 52.037 -0.051 0.000 0.614 250 A CB -0.459 18.513 19.000 -0.046 0.000 0.826 250 A HN 0.425 nan 8.150 nan 0.000 0.442 251 Q N -0.593 119.118 119.800 -0.148 0.000 2.084 251 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 251 Q C 0.030 175.716 176.000 -0.522 0.000 0.978 251 Q CA 1.213 56.808 55.803 -0.347 0.000 0.844 251 Q CB -0.046 28.448 28.738 -0.406 0.000 0.898 251 Q HN 0.744 nan 8.270 nan 0.000 0.426 252 H N -0.243 118.813 119.070 -0.023 0.000 2.530 252 H HA 0.161 4.717 4.556 0.000 0.000 0.246 252 H C -1.878 173.433 175.328 -0.027 0.000 1.346 252 H CA -1.936 54.099 56.048 -0.021 0.000 1.424 252 H CB 0.972 30.720 29.762 -0.024 0.000 1.445 252 H HN 0.165 nan 8.280 nan 0.000 0.511 253 P HA -0.142 nan 4.420 nan 0.000 0.218 253 P C 0.907 178.217 177.300 0.017 0.000 1.148 253 P CA 1.112 64.219 63.100 0.012 0.000 0.822 253 P CB 0.583 32.282 31.700 -0.002 0.000 0.784 254 E N -0.295 119.930 120.200 0.041 0.000 2.435 254 E HA 0.162 4.512 4.350 0.000 0.000 0.195 254 E C 0.926 177.534 176.600 0.013 0.000 1.029 254 E CA -0.302 56.118 56.400 0.034 0.000 0.865 254 E CB -0.157 29.579 29.700 0.060 0.000 0.833 254 E HN 0.180 nan 8.360 nan 0.000 0.510 255 A N 2.084 124.913 122.820 0.016 0.000 2.586 255 A HA -0.064 4.256 4.320 0.000 0.000 0.231 255 A C 0.290 177.806 177.584 -0.114 0.000 1.055 255 A CA 0.490 52.502 52.037 -0.041 0.000 0.756 255 A CB 0.302 19.278 19.000 -0.040 0.000 0.988 255 A HN -0.087 nan 8.150 nan 0.000 0.509 256 K N 1.599 121.889 120.400 -0.183 0.000 2.159 256 K HA 0.414 4.734 4.320 0.000 0.000 0.266 256 K C -0.794 175.647 176.600 -0.265 0.000 0.975 256 K CA -0.258 55.855 56.287 -0.288 0.000 0.865 256 K CB 1.460 33.660 32.500 -0.500 0.000 1.087 256 K HN 0.621 nan 8.250 nan 0.000 0.446 257 L N 3.730 124.811 121.223 -0.236 0.000 2.255 257 L HA 0.274 4.614 4.340 0.000 0.000 0.289 257 L C -0.229 176.503 176.870 -0.231 0.000 1.046 257 L CA -0.867 53.836 54.840 -0.228 0.000 0.816 257 L CB 1.081 43.045 42.059 -0.157 0.000 1.197 257 L HN 0.132 nan 8.230 nan 0.000 0.427 258 V N 5.074 124.803 119.914 -0.307 0.000 2.427 258 V HA 0.313 4.433 4.120 0.000 0.000 0.286 258 V C 0.639 176.639 176.094 -0.156 0.000 1.034 258 V CA -0.268 61.898 62.300 -0.224 0.000 0.893 258 V CB 2.075 33.748 31.823 -0.250 0.000 0.982 258 V HN 0.600 nan 8.190 nan 0.000 0.452 259 V N 3.392 123.274 119.914 -0.052 0.000 3.671 259 V HA 0.252 4.372 4.120 0.000 0.000 0.202 259 V C 2.047 178.173 176.094 0.053 0.000 1.188 259 V CA 1.196 63.495 62.300 -0.002 0.000 1.325 259 V CB -0.425 31.398 31.823 -0.001 0.000 1.470 259 V HN 0.861 nan 8.190 nan 0.000 0.520 260 G N -0.461 108.370 108.800 0.052 0.000 2.464 260 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 260 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 260 G C 0.813 175.767 174.900 0.089 0.000 1.138 260 G CA 0.991 46.134 45.100 0.072 0.000 0.793 260 G HN 0.648 nan 8.290 nan 0.000 0.539 261 N N -0.805 117.946 118.700 0.085 0.000 2.878 261 N HA -0.229 4.511 4.740 0.000 0.000 0.247 261 N C 1.390 176.961 175.510 0.103 0.000 1.021 261 N CA 1.917 55.029 53.050 0.103 0.000 0.873 261 N CB -1.750 36.825 38.487 0.146 0.000 1.128 261 N HN 0.412 nan 8.380 nan 0.000 0.571 262 T N -4.206 110.403 114.554 0.092 0.000 3.118 262 T HA 0.119 4.470 4.350 0.000 0.000 0.260 262 T C 1.303 176.059 174.700 0.094 0.000 1.139 262 T CA 1.266 63.423 62.100 0.096 0.000 1.085 262 T CB 0.297 69.222 68.868 0.096 0.000 0.934 262 T HN 0.346 nan 8.240 nan 0.000 0.518 263 E N 0.648 120.900 120.200 0.087 0.000 2.192 263 E HA 0.251 4.601 4.350 0.000 0.000 0.196 263 E C 1.909 178.577 176.600 0.113 0.000 0.922 263 E CA -0.060 56.391 56.400 0.085 0.000 0.924 263 E CB -0.205 29.528 29.700 0.055 0.000 0.911 263 E HN 0.250 nan 8.360 nan 0.000 0.478 264 I N 1.242 121.868 120.570 0.092 0.000 2.226 264 I HA -0.114 4.056 4.170 0.000 0.000 0.245 264 I C 2.298 178.544 176.117 0.215 0.000 1.100 264 I CA 1.733 63.114 61.300 0.135 0.000 1.374 264 I CB -1.557 36.463 38.000 0.034 0.000 1.057 264 I HN 0.296 nan 8.210 nan 0.000 0.413 265 G N 1.253 110.157 108.800 0.175 0.000 2.450 265 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 265 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 265 G C 1.632 176.655 174.900 0.205 0.000 1.130 265 G CA 0.305 45.508 45.100 0.172 0.000 0.760 265 G HN 0.219 nan 8.290 nan 0.000 0.557 266 I N 0.956 121.672 120.570 0.244 0.000 2.286 266 I HA -0.054 4.116 4.170 0.000 0.000 0.245 266 I C 2.551 178.871 176.117 0.337 0.000 1.104 266 I CA 0.980 62.494 61.300 0.357 0.000 1.397 266 I CB -1.122 37.015 38.000 0.228 0.000 1.072 266 I HN 0.342 nan 8.210 nan 0.000 0.417 267 E N 0.396 120.752 120.200 0.260 0.000 2.106 267 E HA -0.165 4.185 4.350 0.000 0.000 0.192 267 E C 2.309 179.007 176.600 0.164 0.000 0.984 267 E CA 1.102 57.650 56.400 0.246 0.000 0.806 267 E CB -0.064 29.843 29.700 0.345 0.000 0.750 267 E HN 0.432 nan 8.360 nan 0.000 0.458 268 M N 0.445 120.143 119.600 0.163 0.000 2.200 268 M HA -0.088 4.392 4.480 0.000 0.000 0.265 268 M C 2.369 178.645 176.300 -0.038 0.000 1.066 268 M CA 1.146 56.466 55.300 0.033 0.000 1.127 268 M CB -0.202 32.450 32.600 0.086 0.000 1.379 268 M HN -0.048 nan 8.290 nan 0.000 0.420 269 K N 0.449 120.813 120.400 -0.061 0.000 2.021 269 K HA -0.050 4.270 4.320 0.000 0.000 0.205 269 K C 1.378 177.740 176.600 -0.397 0.000 1.047 269 K CA 1.419 57.507 56.287 -0.331 0.000 0.943 269 K CB 0.132 32.276 32.500 -0.594 0.000 0.725 269 K HN 0.145 nan 8.250 nan 0.000 0.439 270 F N -0.199 119.768 119.950 0.028 0.000 2.678 270 F HA 0.215 4.742 4.527 0.000 0.000 0.291 270 F C 1.697 177.511 175.800 0.023 0.000 1.123 270 F CA 0.003 58.018 58.000 0.025 0.000 1.395 270 F CB 0.495 39.514 39.000 0.033 0.000 1.121 270 F HN -0.104 nan 8.300 nan 0.000 0.592 271 K N 0.774 121.280 120.400 0.177 0.000 2.372 271 K HA 0.132 4.452 4.320 0.000 0.000 0.200 271 K C 0.270 176.884 176.600 0.022 0.000 1.022 271 K CA 0.147 56.495 56.287 0.101 0.000 1.125 271 K CB -0.685 31.882 32.500 0.113 0.000 0.855 271 K HN 0.153 nan 8.250 nan 0.000 0.524 272 N N 1.012 119.704 118.700 -0.013 0.000 2.708 272 N HA -0.196 4.544 4.740 0.000 0.000 0.251 272 N C -0.967 174.471 175.510 -0.119 0.000 1.123 272 N CA 0.132 53.144 53.050 -0.063 0.000 0.739 272 N CB -0.164 38.298 38.487 -0.043 0.000 1.113 272 N HN 0.323 nan 8.380 nan 0.000 0.561 273 Q N 0.692 120.386 119.800 -0.176 0.000 2.392 273 Q HA 0.195 4.535 4.340 0.000 0.000 0.262 273 Q C -0.070 175.610 176.000 -0.532 0.000 1.003 273 Q CA 0.264 55.830 55.803 -0.395 0.000 0.888 273 Q CB 1.391 29.783 28.738 -0.575 0.000 1.260 273 Q HN 0.342 nan 8.270 nan 0.000 0.435 274 L N 2.713 123.598 121.223 -0.564 0.000 2.333 274 L HA 0.474 4.814 4.340 0.000 0.000 0.280 274 L C -1.582 174.993 176.870 -0.491 0.000 1.004 274 L CA -0.217 54.370 54.840 -0.421 0.000 0.820 274 L CB 0.862 42.810 42.059 -0.185 0.000 1.247 274 L HN 0.472 nan 8.230 nan 0.000 0.416 275 F N 6.835 126.795 119.950 0.016 0.000 2.434 275 F HA 0.435 4.962 4.527 0.000 0.000 0.367 275 F C -1.443 174.361 175.800 0.007 0.000 1.093 275 F CA -1.213 56.792 58.000 0.009 0.000 1.085 275 F CB 1.275 40.278 39.000 0.006 0.000 1.322 275 F HN 0.469 nan 8.300 nan 0.000 0.452 276 P HA -0.056 nan 4.420 nan 0.000 0.233 276 P C 0.101 177.431 177.300 0.050 0.000 1.167 276 P CA 0.761 63.907 63.100 0.078 0.000 0.770 276 P CB 0.412 32.138 31.700 0.044 0.000 0.837 277 M N 0.487 120.110 119.600 0.038 0.000 2.142 277 M HA 0.422 4.902 4.480 0.000 0.000 0.299 277 M C -1.547 174.715 176.300 -0.064 0.000 0.960 277 M CA -0.991 54.275 55.300 -0.056 0.000 0.920 277 M CB 1.087 33.594 32.600 -0.154 0.000 1.541 277 M HN -0.293 nan 8.290 nan 0.000 0.429 278 I N 5.849 126.358 120.570 -0.102 0.000 2.509 278 I HA 0.523 4.693 4.170 0.000 0.000 0.293 278 I C -1.007 174.857 176.117 -0.422 0.000 1.020 278 I CA -0.667 60.485 61.300 -0.247 0.000 1.088 278 I CB 1.953 39.813 38.000 -0.235 0.000 1.267 278 I HN 0.646 nan 8.210 nan 0.000 0.430 279 I N 5.549 125.851 120.570 -0.447 0.000 2.389 279 I HA 0.273 4.443 4.170 0.000 0.000 0.288 279 I C -0.489 175.283 176.117 -0.574 0.000 0.999 279 I CA -0.493 60.538 61.300 -0.448 0.000 1.129 279 I CB 1.816 39.667 38.000 -0.249 0.000 1.288 279 I HN 0.533 nan 8.210 nan 0.000 0.444 280 C N 9.256 128.127 119.300 -0.715 0.000 2.223 280 C HA 0.493 4.953 4.460 0.000 0.000 0.324 280 C C -1.374 173.433 174.990 -0.305 0.000 1.196 280 C CA -1.513 57.172 59.018 -0.555 0.000 1.628 280 C CB 0.201 27.596 27.740 -0.575 0.000 2.229 280 C HN 0.625 nan 8.230 nan 0.000 0.486 281 P HA 0.146 nan 4.420 nan 0.000 0.261 281 P C 0.993 178.288 177.300 -0.008 0.000 1.352 281 P CA 0.418 63.466 63.100 -0.087 0.000 0.891 281 P CB 0.114 31.772 31.700 -0.071 0.000 1.383 282 A N -0.749 122.057 122.820 -0.023 0.000 2.131 282 A HA -0.129 4.191 4.320 0.000 0.000 0.220 282 A C 1.620 179.353 177.584 0.248 0.000 1.158 282 A CA 0.925 53.010 52.037 0.081 0.000 0.665 282 A CB -1.409 17.638 19.000 0.079 0.000 0.795 282 A HN 0.187 nan 8.150 nan 0.000 0.460 283 W N -0.229 121.094 121.300 0.039 0.000 2.658 283 W HA 0.279 4.939 4.660 0.000 0.000 0.263 283 W C 0.416 176.947 176.519 0.019 0.000 1.274 283 W CA -0.770 56.597 57.345 0.037 0.000 1.343 283 W CB -0.531 28.958 29.460 0.048 0.000 1.106 283 W HN 0.084 nan 8.180 nan 0.000 0.615 284 I N 3.282 123.990 120.570 0.229 0.000 2.517 284 I HA -0.048 4.122 4.170 0.000 0.000 0.285 284 I C -1.043 175.122 176.117 0.080 0.000 1.106 284 I CA -1.211 60.165 61.300 0.127 0.000 1.402 284 I CB 0.783 38.832 38.000 0.081 0.000 1.399 284 I HN -0.323 nan 8.210 nan 0.000 0.535 285 P HA -0.172 nan 4.420 nan 0.000 0.218 285 P C 0.986 178.297 177.300 0.018 0.000 1.148 285 P CA 1.248 64.366 63.100 0.030 0.000 0.822 285 P CB 0.236 31.944 31.700 0.013 0.000 0.784 286 E N -0.807 119.401 120.200 0.014 0.000 2.204 286 E HA -0.054 4.296 4.350 0.000 0.000 0.194 286 E C 1.646 178.245 176.600 -0.001 0.000 0.989 286 E CA 0.692 57.092 56.400 -0.001 0.000 0.824 286 E CB -0.698 28.999 29.700 -0.005 0.000 0.756 286 E HN 0.237 nan 8.360 nan 0.000 0.477 287 L N 0.769 122.000 121.223 0.014 0.000 2.599 287 L HA 0.077 4.417 4.340 0.000 0.000 0.230 287 L C 1.040 177.926 176.870 0.027 0.000 1.141 287 L CA 0.254 55.103 54.840 0.015 0.000 0.877 287 L CB 0.101 42.171 42.059 0.018 0.000 1.009 287 L HN 0.157 nan 8.230 nan 0.000 0.447 288 N N -0.347 118.370 118.700 0.029 0.000 2.159 288 N HA 0.156 4.896 4.740 0.000 0.000 0.217 288 N C 0.432 175.956 175.510 0.024 0.000 1.223 288 N CA 0.035 53.108 53.050 0.038 0.000 0.896 288 N CB 1.031 39.547 38.487 0.049 0.000 1.064 288 N HN 0.045 nan 8.380 nan 0.000 0.518 289 A N 1.428 124.246 122.820 -0.003 0.000 2.454 289 A HA 0.396 4.716 4.320 0.000 0.000 0.260 289 A C 0.266 177.796 177.584 -0.090 0.000 1.106 289 A CA 0.010 52.024 52.037 -0.037 0.000 0.780 289 A CB 0.308 19.280 19.000 -0.047 0.000 1.044 289 A HN -0.051 nan 8.150 nan 0.000 0.498 290 V N 3.540 123.380 119.914 -0.123 0.000 2.370 290 V HA 0.386 4.506 4.120 0.000 0.000 0.283 290 V C 0.174 176.086 176.094 -0.302 0.000 1.023 290 V CA -0.320 61.796 62.300 -0.308 0.000 0.857 290 V CB 1.051 32.724 31.823 -0.250 0.000 0.985 290 V HN 0.966 nan 8.190 nan 0.000 0.443 291 E N 3.420 123.355 120.200 -0.443 0.000 2.218 291 E HA 0.377 4.727 4.350 0.000 0.000 0.263 291 E C -1.057 175.334 176.600 -0.348 0.000 0.879 291 E CA -0.696 55.543 56.400 -0.269 0.000 0.762 291 E CB 0.991 30.579 29.700 -0.187 0.000 1.166 291 E HN 0.763 nan 8.360 nan 0.000 0.415 292 H N 2.856 121.841 119.070 -0.142 0.000 2.640 292 H HA 0.314 4.870 4.556 0.000 0.000 0.297 292 H C 0.197 175.522 175.328 -0.005 0.000 1.073 292 H CA -0.308 55.698 56.048 -0.071 0.000 1.305 292 H CB 1.478 31.231 29.762 -0.015 0.000 1.404 292 H HN 0.587 nan 8.280 nan 0.000 0.459 293 G N 2.840 111.698 108.800 0.096 0.000 2.820 293 G HA2 0.202 4.162 3.960 0.000 0.000 0.291 293 G HA3 0.202 4.162 3.960 0.000 0.000 0.291 293 G C -1.409 173.619 174.900 0.215 0.000 1.323 293 G CA -1.241 43.917 45.100 0.097 0.000 1.055 293 G HN 0.288 nan 8.290 nan 0.000 0.520 294 P HA -0.009 nan 4.420 nan 0.000 0.219 294 P C 0.960 178.410 177.300 0.251 0.000 1.150 294 P CA 1.025 64.215 63.100 0.149 0.000 0.814 294 P CB 0.467 32.204 31.700 0.062 0.000 0.787 295 E N -0.296 120.018 120.200 0.190 0.000 2.250 295 E HA 0.219 4.570 4.350 0.000 0.000 0.192 295 E C 1.391 178.037 176.600 0.077 0.000 0.986 295 E CA 0.744 57.231 56.400 0.145 0.000 0.849 295 E CB 0.320 30.039 29.700 0.032 0.000 0.797 295 E HN 0.297 nan 8.360 nan 0.000 0.482 296 G N 0.232 108.967 108.800 -0.108 0.000 2.341 296 G HA2 0.435 4.395 3.960 0.000 0.000 0.299 296 G HA3 0.435 4.395 3.960 0.000 0.000 0.299 296 G C -1.563 173.062 174.900 -0.458 0.000 1.274 296 G CA -0.932 43.834 45.100 -0.556 0.000 0.853 296 G HN -0.018 nan 8.290 nan 0.000 0.493 297 I N 1.328 121.630 120.570 -0.447 0.000 2.362 297 I HA 0.487 4.657 4.170 0.000 0.000 0.289 297 I C 0.264 176.032 176.117 -0.582 0.000 0.994 297 I CA -0.642 60.312 61.300 -0.578 0.000 1.158 297 I CB 1.946 39.476 38.000 -0.784 0.000 1.315 297 I HN 0.364 nan 8.210 nan 0.000 0.451 298 S N 6.459 121.799 115.700 -0.600 0.000 2.457 298 S HA 0.625 5.096 4.470 0.000 0.000 0.289 298 S C -0.850 173.367 174.600 -0.638 0.000 1.163 298 S CA -0.365 57.571 58.200 -0.441 0.000 1.078 298 S CB 0.256 63.290 63.200 -0.275 0.000 0.987 298 S HN 0.311 nan 8.310 nan 0.000 0.482 299 F N 2.615 122.440 119.950 -0.209 0.000 2.458 299 F HA 0.525 5.052 4.527 0.000 0.000 0.336 299 F C 1.238 176.955 175.800 -0.138 0.000 1.114 299 F CA -0.705 57.191 58.000 -0.174 0.000 0.987 299 F CB 1.348 40.243 39.000 -0.175 0.000 1.130 299 F HN 0.715 nan 8.300 nan 0.000 0.458 300 G N 0.925 109.758 108.800 0.054 0.000 2.484 300 G HA2 0.287 4.247 3.960 0.000 0.000 0.235 300 G HA3 0.287 4.247 3.960 0.000 0.000 0.235 300 G C 0.847 175.765 174.900 0.030 0.000 1.282 300 G CA 0.035 45.148 45.100 0.021 0.000 0.857 300 G HN 0.968 nan 8.290 nan 0.000 0.571 301 A N 1.931 124.750 122.820 -0.001 0.000 2.019 301 A HA 0.170 4.490 4.320 0.000 0.000 0.219 301 A C 2.526 180.109 177.584 -0.002 0.000 1.164 301 A CA 2.176 54.206 52.037 -0.012 0.000 0.644 301 A CB -0.242 18.746 19.000 -0.020 0.000 0.805 301 A HN 1.338 nan 8.150 nan 0.000 0.449 302 A N -1.479 121.346 122.820 0.010 0.000 2.218 302 A HA 0.245 4.565 4.320 0.000 0.000 0.209 302 A C 0.911 178.509 177.584 0.023 0.000 1.168 302 A CA 0.082 52.130 52.037 0.017 0.000 0.804 302 A CB -0.891 18.125 19.000 0.028 0.000 0.834 302 A HN 0.465 nan 8.150 nan 0.000 0.482 303 C N 1.511 120.825 119.300 0.024 0.000 2.596 303 C HA 0.411 4.871 4.460 0.000 0.000 0.414 303 C C 1.402 176.376 174.990 -0.027 0.000 1.396 303 C CA -0.465 58.565 59.018 0.020 0.000 1.698 303 C CB -1.122 26.655 27.740 0.062 0.000 2.572 303 C HN 0.642 nan 8.230 nan 0.000 0.604 304 A N 3.978 126.784 122.820 -0.023 0.000 2.386 304 A HA 0.393 4.713 4.320 0.000 0.000 0.248 304 A C 1.096 178.617 177.584 -0.105 0.000 1.082 304 A CA -0.374 51.638 52.037 -0.042 0.000 0.789 304 A CB 0.166 19.156 19.000 -0.017 0.000 1.025 304 A HN 0.953 nan 8.150 nan 0.000 0.490 305 L N 1.576 122.720 121.223 -0.132 0.000 2.191 305 L HA -0.179 4.161 4.340 0.000 0.000 0.212 305 L C 2.715 179.455 176.870 -0.216 0.000 1.103 305 L CA 1.720 56.425 54.840 -0.225 0.000 0.769 305 L CB -0.440 41.436 42.059 -0.305 0.000 0.908 305 L HN 0.954 nan 8.230 nan 0.000 0.438 306 S N -1.710 113.905 115.700 -0.142 0.000 2.428 306 S HA -0.106 4.364 4.470 0.000 0.000 0.230 306 S C 2.048 176.591 174.600 -0.095 0.000 1.014 306 S CA 1.073 59.206 58.200 -0.112 0.000 0.957 306 S CB -0.186 62.974 63.200 -0.068 0.000 0.784 306 S HN 0.302 nan 8.310 nan 0.000 0.499 307 S N 1.587 117.237 115.700 -0.084 0.000 2.371 307 S HA 0.022 4.492 4.470 0.000 0.000 0.224 307 S C 1.962 176.516 174.600 -0.077 0.000 1.029 307 S CA 1.094 59.269 58.200 -0.042 0.000 0.978 307 S CB -0.519 62.682 63.200 0.001 0.000 0.833 307 S HN 0.432 nan 8.310 nan 0.000 0.466 308 V N 1.851 121.609 119.914 -0.260 0.000 2.343 308 V HA -0.188 3.932 4.120 0.000 0.000 0.247 308 V C 2.453 178.342 176.094 -0.342 0.000 1.051 308 V CA 1.927 63.872 62.300 -0.591 0.000 1.036 308 V CB -0.627 30.716 31.823 -0.799 0.000 0.654 308 V HN 0.500 nan 8.190 nan 0.000 0.451 309 E N 0.447 120.503 120.200 -0.242 0.000 2.031 309 E HA -0.290 4.060 4.350 0.000 0.000 0.193 309 E C 2.343 178.885 176.600 -0.096 0.000 0.994 309 E CA 1.768 58.067 56.400 -0.168 0.000 0.800 309 E CB -0.145 29.458 29.700 -0.161 0.000 0.752 309 E HN 0.547 nan 8.360 nan 0.000 0.447 310 K N -0.492 119.868 120.400 -0.066 0.000 2.057 310 K HA -0.110 4.210 4.320 0.000 0.000 0.206 310 K C 2.024 178.631 176.600 0.011 0.000 1.050 310 K CA 1.743 58.016 56.287 -0.023 0.000 0.935 310 K CB -0.046 32.446 32.500 -0.012 0.000 0.715 310 K HN 0.105 nan 8.250 nan 0.000 0.439 311 T N 1.574 116.156 114.554 0.046 0.000 2.788 311 T HA -0.106 4.244 4.350 0.000 0.000 0.268 311 T C 1.555 176.283 174.700 0.047 0.000 1.044 311 T CA 0.827 62.992 62.100 0.108 0.000 1.139 311 T CB -0.005 69.025 68.868 0.270 0.000 0.867 311 T HN 0.060 nan 8.240 nan 0.000 0.454 312 L N 0.385 121.592 121.223 -0.026 0.000 2.162 312 L HA 0.265 4.605 4.340 0.000 0.000 0.205 312 L C 2.204 179.066 176.870 -0.013 0.000 1.086 312 L CA 1.113 55.884 54.840 -0.116 0.000 0.778 312 L CB -1.020 40.937 42.059 -0.170 0.000 0.928 312 L HN 0.256 nan 8.230 nan 0.000 0.446 313 L N -0.776 120.444 121.223 -0.005 0.000 2.083 313 L HA -0.194 4.146 4.340 0.000 0.000 0.209 313 L C 2.503 179.395 176.870 0.038 0.000 1.083 313 L CA 0.937 55.787 54.840 0.018 0.000 0.752 313 L CB -0.457 41.600 42.059 -0.002 0.000 0.899 313 L HN 0.245 nan 8.230 nan 0.000 0.433 314 E N 0.189 120.411 120.200 0.037 0.000 2.072 314 E HA -0.163 4.187 4.350 0.000 0.000 0.191 314 E C 2.316 178.961 176.600 0.074 0.000 0.985 314 E CA 1.354 57.782 56.400 0.047 0.000 0.801 314 E CB -0.341 29.384 29.700 0.042 0.000 0.750 314 E HN 0.463 nan 8.360 nan 0.000 0.452 315 A N 1.070 123.953 122.820 0.104 0.000 1.898 315 A HA -0.116 4.205 4.320 0.000 0.000 0.216 315 A C 2.627 180.343 177.584 0.219 0.000 1.181 315 A CA 1.329 53.478 52.037 0.185 0.000 0.620 315 A CB -0.698 18.432 19.000 0.217 0.000 0.819 315 A HN 0.135 nan 8.150 nan 0.000 0.442 316 V N -0.161 119.874 119.914 0.203 0.000 2.343 316 V HA -0.256 3.864 4.120 0.000 0.000 0.247 316 V C 2.968 179.129 176.094 0.111 0.000 1.051 316 V CA 1.980 64.389 62.300 0.182 0.000 1.036 316 V CB -0.989 30.928 31.823 0.156 0.000 0.654 316 V HN 0.608 nan 8.190 nan 0.000 0.451 317 A N -1.080 121.789 122.820 0.082 0.000 2.119 317 A HA -0.112 4.208 4.320 0.000 0.000 0.217 317 A C 2.103 179.715 177.584 0.046 0.000 1.153 317 A CA 1.436 53.505 52.037 0.054 0.000 0.692 317 A CB -0.220 18.803 19.000 0.039 0.000 0.799 317 A HN 0.463 nan 8.150 nan 0.000 0.458 318 K N -1.128 119.306 120.400 0.058 0.000 2.365 318 K HA 0.399 4.719 4.320 0.000 0.000 0.195 318 K C 0.169 176.789 176.600 0.034 0.000 1.079 318 K CA 0.271 56.581 56.287 0.037 0.000 0.979 318 K CB 0.102 32.620 32.500 0.030 0.000 0.929 318 K HN 0.412 nan 8.250 nan 0.000 0.523 319 L N 1.709 122.968 121.223 0.060 0.000 2.344 319 L HA 0.400 4.740 4.340 0.000 0.000 0.272 319 L C -2.118 174.764 176.870 0.021 0.000 1.035 319 L CA -2.425 52.436 54.840 0.035 0.000 0.807 319 L CB 0.711 42.813 42.059 0.072 0.000 1.237 319 L HN -0.128 nan 8.230 nan 0.000 0.442 320 P HA -0.007 nan 4.420 nan 0.000 0.266 320 P C 0.521 177.821 177.300 0.000 0.000 1.193 320 P CA 0.072 63.166 63.100 -0.010 0.000 0.770 320 P CB 0.418 32.098 31.700 -0.034 0.000 0.836 321 T N 0.229 114.792 114.554 0.015 0.000 2.849 321 T HA -0.187 4.163 4.350 0.000 0.000 0.270 321 T C 1.530 176.235 174.700 0.008 0.000 1.066 321 T CA 1.285 63.403 62.100 0.028 0.000 1.130 321 T CB -0.289 68.608 68.868 0.048 0.000 0.864 321 T HN 0.403 nan 8.240 nan 0.000 0.481 322 Q N 0.842 120.633 119.800 -0.016 0.000 2.435 322 Q HA 0.102 4.442 4.340 0.000 0.000 0.207 322 Q C 1.744 177.678 176.000 -0.111 0.000 0.956 322 Q CA 1.056 56.823 55.803 -0.061 0.000 0.917 322 Q CB -0.045 28.654 28.738 -0.066 0.000 0.997 322 Q HN 0.382 nan 8.270 nan 0.000 0.497 323 K N -1.191 119.149 120.400 -0.100 0.000 2.367 323 K HA 0.099 4.419 4.320 0.000 0.000 0.194 323 K C 0.501 176.976 176.600 -0.210 0.000 1.027 323 K CA 0.970 57.177 56.287 -0.133 0.000 1.075 323 K CB 0.825 33.234 32.500 -0.153 0.000 0.845 323 K HN 0.202 nan 8.250 nan 0.000 0.529 324 T N -2.175 112.273 114.554 -0.176 0.000 3.296 324 T HA 0.228 4.578 4.350 0.000 0.000 0.285 324 T C 0.822 175.427 174.700 -0.157 0.000 1.014 324 T CA -0.441 61.515 62.100 -0.241 0.000 0.920 324 T CB 0.437 69.341 68.868 0.060 0.000 1.143 324 T HN -0.101 nan 8.240 nan 0.000 0.522 325 E N 1.099 121.200 120.200 -0.164 0.000 2.106 325 E HA -0.040 4.310 4.350 0.000 0.000 0.192 325 E C 2.060 178.591 176.600 -0.115 0.000 0.984 325 E CA 0.840 57.218 56.400 -0.036 0.000 0.806 325 E CB -0.017 29.705 29.700 0.037 0.000 0.750 325 E HN 0.447 nan 8.360 nan 0.000 0.458 326 V N 1.167 120.849 119.914 -0.385 0.000 2.323 326 V HA -0.199 3.921 4.120 0.000 0.000 0.244 326 V C 2.160 178.132 176.094 -0.203 0.000 1.041 326 V CA 1.286 63.191 62.300 -0.657 0.000 1.025 326 V CB -0.613 30.807 31.823 -0.672 0.000 0.656 326 V HN 0.088 nan 8.190 nan 0.000 0.451 327 F N 0.891 120.747 119.950 -0.156 0.000 2.120 327 F HA -0.199 4.328 4.527 0.000 0.000 0.300 327 F C 2.575 178.340 175.800 -0.059 0.000 1.095 327 F CA 1.677 59.633 58.000 -0.074 0.000 1.249 327 F CB -1.161 37.835 39.000 -0.006 0.000 0.995 327 F HN 0.073 nan 8.300 nan 0.000 0.480 328 R N 0.089 120.677 120.500 0.147 0.000 2.115 328 R HA -0.039 4.301 4.340 0.000 0.000 0.230 328 R C 2.554 178.889 176.300 0.058 0.000 1.111 328 R CA 1.192 57.348 56.100 0.093 0.000 0.976 328 R CB -0.986 29.364 30.300 0.085 0.000 0.870 328 R HN 0.338 nan 8.270 nan 0.000 0.445 329 G N -0.727 108.114 108.800 0.068 0.000 2.394 329 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 329 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 329 G C 1.377 176.281 174.900 0.007 0.000 1.176 329 G CA 0.798 45.961 45.100 0.106 0.000 0.786 329 G HN 0.180 nan 8.290 nan 0.000 0.533 330 V N 1.150 121.040 119.914 -0.041 0.000 2.324 330 V HA -0.197 3.923 4.120 0.000 0.000 0.250 330 V C 2.905 178.946 176.094 -0.088 0.000 1.060 330 V CA 1.623 63.861 62.300 -0.103 0.000 1.042 330 V CB -0.530 31.253 31.823 -0.067 0.000 0.650 330 V HN 0.326 nan 8.190 nan 0.000 0.450 331 L N -0.619 120.579 121.223 -0.041 0.000 2.141 331 L HA -0.109 4.232 4.340 0.000 0.000 0.209 331 L C 2.737 179.591 176.870 -0.028 0.000 1.094 331 L CA 1.137 55.951 54.840 -0.043 0.000 0.763 331 L CB -0.501 41.554 42.059 -0.007 0.000 0.908 331 L HN 0.324 nan 8.230 nan 0.000 0.437 332 E N -0.155 120.037 120.200 -0.014 0.000 2.072 332 E HA -0.178 4.172 4.350 0.000 0.000 0.191 332 E C 2.251 178.863 176.600 0.020 0.000 0.985 332 E CA 0.878 57.278 56.400 0.001 0.000 0.801 332 E CB -0.054 29.619 29.700 -0.044 0.000 0.750 332 E HN 0.469 nan 8.360 nan 0.000 0.452 333 Q N 0.222 120.016 119.800 -0.011 0.000 2.119 333 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 333 Q C 2.434 178.500 176.000 0.110 0.000 0.972 333 Q CA 0.667 56.494 55.803 0.041 0.000 0.847 333 Q CB -0.244 28.487 28.738 -0.012 0.000 0.903 333 Q HN 0.334 nan 8.270 nan 0.000 0.433 334 L N 0.301 121.508 121.223 -0.027 0.000 2.376 334 L HA -0.093 4.247 4.340 0.000 0.000 0.219 334 L C 2.501 179.359 176.870 -0.020 0.000 1.133 334 L CA 0.388 55.154 54.840 -0.123 0.000 0.816 334 L CB -0.214 41.689 42.059 -0.260 0.000 0.933 334 L HN 0.149 nan 8.230 nan 0.000 0.449 335 R N -0.055 120.455 120.500 0.017 0.000 2.096 335 R HA -0.163 4.177 4.340 0.000 0.000 0.229 335 R C 0.363 176.550 176.300 -0.189 0.000 1.134 335 R CA 1.610 57.664 56.100 -0.076 0.000 0.917 335 R CB -0.430 29.889 30.300 0.032 0.000 0.832 335 R HN 0.296 nan 8.270 nan 0.000 0.430 336 W N 0.517 121.878 121.300 0.101 0.000 1.899 336 W HA 0.268 4.928 4.660 0.000 0.000 0.325 336 W C -0.802 175.801 176.519 0.140 0.000 0.737 336 W CA -0.676 56.729 57.345 0.100 0.000 2.332 336 W CB -0.076 29.425 29.460 0.069 0.000 2.200 336 W HN -0.011 nan 8.180 nan 0.000 0.530 337 F N 1.788 121.792 119.950 0.090 0.000 2.366 337 F HA 0.667 5.195 4.527 0.000 0.000 0.366 337 F C 0.915 176.733 175.800 0.030 0.000 1.096 337 F CA -0.358 57.676 58.000 0.057 0.000 1.060 337 F CB 0.134 39.140 39.000 0.010 0.000 1.282 337 F HN 0.243 nan 8.300 nan 0.000 0.450 338 A N 3.559 126.456 122.820 0.129 0.000 5.585 338 A HA 0.051 4.372 4.320 0.000 0.000 0.295 338 A C 0.564 178.226 177.584 0.130 0.000 1.985 338 A CA 0.791 52.904 52.037 0.126 0.000 0.716 338 A CB -1.960 17.143 19.000 0.171 0.000 1.237 338 A HN 1.629 nan 8.150 nan 0.000 0.371 339 G N -3.413 105.451 108.800 0.107 0.000 2.921 339 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 339 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 339 G C 0.233 175.154 174.900 0.036 0.000 1.370 339 G CA 0.444 45.573 45.100 0.049 0.000 0.847 339 G HN 0.681 nan 8.290 nan 0.000 0.532 340 K N -0.470 119.932 120.400 0.004 0.000 2.097 340 K HA -0.091 4.229 4.320 0.000 0.000 0.206 340 K C 2.534 179.142 176.600 0.014 0.000 1.049 340 K CA 1.339 57.623 56.287 -0.006 0.000 0.933 340 K CB -0.229 32.262 32.500 -0.016 0.000 0.717 340 K HN 0.459 nan 8.250 nan 0.000 0.442 341 Q N 0.405 120.221 119.800 0.027 0.000 2.020 341 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 341 Q C 2.261 178.290 176.000 0.048 0.000 0.982 341 Q CA 1.227 57.051 55.803 0.035 0.000 0.838 341 Q CB -0.512 28.248 28.738 0.038 0.000 0.899 341 Q HN 0.002 nan 8.270 nan 0.000 0.423 342 V N 0.920 120.874 119.914 0.067 0.000 2.358 342 V HA -0.237 3.883 4.120 0.000 0.000 0.246 342 V C 1.936 178.082 176.094 0.088 0.000 1.047 342 V CA 1.744 64.100 62.300 0.093 0.000 1.035 342 V CB -0.397 31.504 31.823 0.131 0.000 0.658 342 V HN 0.320 nan 8.190 nan 0.000 0.452 343 K N -0.043 120.397 120.400 0.066 0.000 2.283 343 K HA -0.060 4.261 4.320 0.000 0.000 0.202 343 K C 2.181 178.768 176.600 -0.022 0.000 1.048 343 K CA 1.277 57.562 56.287 -0.002 0.000 0.948 343 K CB -0.150 32.320 32.500 -0.051 0.000 0.742 343 K HN 0.386 nan 8.250 nan 0.000 0.458 344 S N 0.565 116.265 115.700 0.001 0.000 2.515 344 S HA -0.062 4.408 4.470 0.000 0.000 0.231 344 S C 1.777 176.387 174.600 0.018 0.000 0.987 344 S CA 1.057 59.258 58.200 0.003 0.000 0.936 344 S CB 0.197 63.403 63.200 0.010 0.000 0.766 344 S HN 0.323 nan 8.310 nan 0.000 0.528 345 V N -2.524 117.409 119.914 0.031 0.000 3.480 345 V HA 0.599 4.719 4.120 0.000 0.000 0.263 345 V C 0.568 176.689 176.094 0.046 0.000 1.442 345 V CA 0.037 62.363 62.300 0.045 0.000 1.053 345 V CB -0.500 31.358 31.823 0.058 0.000 0.846 345 V HN 0.241 nan 8.190 nan 0.000 0.440 346 A N 2.616 125.465 122.820 0.048 0.000 2.492 346 A HA 0.602 4.922 4.320 0.000 0.000 0.254 346 A C 0.728 178.325 177.584 0.021 0.000 1.091 346 A CA 0.751 52.823 52.037 0.058 0.000 0.768 346 A CB -0.233 18.827 19.000 0.101 0.000 1.028 346 A HN 1.144 nan 8.150 nan 0.000 0.498 347 S N 2.847 118.563 115.700 0.027 0.000 2.632 347 S HA 0.435 4.905 4.470 0.000 0.000 0.271 347 S C 1.091 175.695 174.600 0.005 0.000 1.260 347 S CA -0.718 57.486 58.200 0.006 0.000 1.010 347 S CB 0.886 64.092 63.200 0.011 0.000 0.965 347 S HN 0.649 nan 8.310 nan 0.000 0.534 348 L N 1.682 122.891 121.223 -0.023 0.000 1.976 348 L HA -0.009 4.332 4.340 0.000 0.000 0.209 348 L C 2.707 179.598 176.870 0.034 0.000 1.071 348 L CA 1.944 56.778 54.840 -0.011 0.000 0.746 348 L CB -1.293 40.719 42.059 -0.078 0.000 0.890 348 L HN 1.037 nan 8.230 nan 0.000 0.432 349 G N -0.975 107.831 108.800 0.009 0.000 2.442 349 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 349 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 349 G C 1.459 176.390 174.900 0.051 0.000 1.141 349 G CA 0.779 45.892 45.100 0.021 0.000 0.763 349 G HN 0.555 nan 8.290 nan 0.000 0.554 350 G N 0.877 109.702 108.800 0.042 0.000 2.459 350 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 350 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 350 G C 1.672 176.625 174.900 0.087 0.000 1.183 350 G CA 1.233 46.361 45.100 0.048 0.000 0.776 350 G HN 0.546 nan 8.290 nan 0.000 0.552 351 N N 0.152 118.923 118.700 0.120 0.000 2.120 351 N HA -0.052 4.689 4.740 0.000 0.000 0.188 351 N C 2.215 177.846 175.510 0.201 0.000 1.024 351 N CA 1.155 54.305 53.050 0.166 0.000 0.852 351 N CB -0.183 38.427 38.487 0.205 0.000 1.003 351 N HN 0.438 nan 8.380 nan 0.000 0.424 352 I N 0.091 120.799 120.570 0.230 0.000 2.163 352 I HA -0.215 3.955 4.170 0.000 0.000 0.240 352 I C 1.565 177.879 176.117 0.329 0.000 1.081 352 I CA 0.730 62.224 61.300 0.323 0.000 1.353 352 I CB -0.226 37.930 38.000 0.261 0.000 1.054 352 I HN 0.199 nan 8.210 nan 0.000 0.407 353 I N 0.303 120.994 120.570 0.201 0.000 2.617 353 I HA -0.157 4.013 4.170 0.000 0.000 0.256 353 I C 2.574 178.746 176.117 0.091 0.000 1.167 353 I CA 1.306 62.689 61.300 0.139 0.000 1.469 353 I CB -1.697 36.341 38.000 0.064 0.000 1.098 353 I HN 0.226 nan 8.210 nan 0.000 0.436 354 T N 1.486 116.088 114.554 0.081 0.000 2.665 354 T HA -0.147 4.203 4.350 0.000 0.000 0.268 354 T C 1.259 175.981 174.700 0.036 0.000 1.035 354 T CA 1.724 63.847 62.100 0.039 0.000 1.151 354 T CB -0.349 68.546 68.868 0.046 0.000 0.862 354 T HN 0.569 nan 8.240 nan 0.000 0.438 355 A N 1.373 124.258 122.820 0.108 0.000 2.667 355 A HA -0.120 4.200 4.320 0.000 0.000 0.298 355 A C 0.828 178.379 177.584 -0.055 0.000 1.483 355 A CA 0.693 52.780 52.037 0.084 0.000 0.738 355 A CB -2.118 17.025 19.000 0.238 0.000 1.067 355 A HN 0.593 nan 8.150 nan 0.000 0.451 356 S N 0.016 115.693 115.700 -0.038 0.000 2.562 356 S HA 0.478 4.948 4.470 0.000 0.000 0.281 356 S C -0.427 174.149 174.600 -0.041 0.000 1.333 356 S CA -0.626 57.557 58.200 -0.029 0.000 1.052 356 S CB 0.604 63.806 63.200 0.003 0.000 0.884 356 S HN 0.324 nan 8.310 nan 0.000 0.506 357 P HA -0.057 nan 4.420 nan 0.000 0.219 357 P C 0.829 178.133 177.300 0.007 0.000 1.146 357 P CA 1.148 64.263 63.100 0.026 0.000 0.808 357 P CB -0.218 31.545 31.700 0.104 0.000 0.779 358 I N -5.661 114.917 120.570 0.014 0.000 3.941 358 I HA 0.281 4.451 4.170 0.000 0.000 0.335 358 I C 0.484 176.600 176.117 -0.002 0.000 1.402 358 I CA -0.503 60.806 61.300 0.014 0.000 1.112 358 I CB -0.165 37.848 38.000 0.021 0.000 1.043 358 I HN -0.264 nan 8.210 nan 0.000 0.395 359 S N 2.030 117.723 115.700 -0.011 0.000 2.702 359 S HA -0.097 4.373 4.470 0.000 0.000 0.314 359 S C 0.962 175.572 174.600 0.016 0.000 1.244 359 S CA 0.278 58.486 58.200 0.013 0.000 1.058 359 S CB 0.093 63.301 63.200 0.013 0.000 0.783 359 S HN 0.431 nan 8.310 nan 0.000 0.503 360 D N 4.026 124.461 120.400 0.058 0.000 2.347 360 D HA 0.052 4.692 4.640 0.000 0.000 0.213 360 D C 1.475 177.764 176.300 -0.018 0.000 0.985 360 D CA 0.691 54.724 54.000 0.054 0.000 0.879 360 D CB 0.207 41.090 40.800 0.138 0.000 0.919 360 D HN 0.560 nan 8.370 nan 0.000 0.526 361 L N 0.103 121.300 121.223 -0.044 0.000 2.316 361 L HA 0.063 4.403 4.340 0.000 0.000 0.207 361 L C 1.978 178.623 176.870 -0.376 0.000 1.070 361 L CA 0.109 54.745 54.840 -0.340 0.000 0.820 361 L CB -0.266 41.623 42.059 -0.283 0.000 0.992 361 L HN -0.192 nan 8.230 nan 0.000 0.466 362 N N 0.807 119.498 118.700 -0.016 0.000 2.094 362 N HA -0.144 4.596 4.740 0.000 0.000 0.191 362 N C -0.853 174.718 175.510 0.101 0.000 1.023 362 N CA 1.571 54.716 53.050 0.159 0.000 0.857 362 N CB -1.329 37.212 38.487 0.091 0.000 1.013 362 N HN 0.237 nan 8.380 nan 0.000 0.426 363 P HA -0.036 nan 4.420 nan 0.000 0.217 363 P C 1.751 179.064 177.300 0.022 0.000 1.150 363 P CA 0.601 63.705 63.100 0.006 0.000 0.832 363 P CB 0.131 31.802 31.700 -0.047 0.000 0.787 364 V N -1.082 118.803 119.914 -0.049 0.000 2.307 364 V HA -0.222 3.898 4.120 0.000 0.000 0.245 364 V C 2.189 178.355 176.094 0.120 0.000 1.045 364 V CA 1.753 64.091 62.300 0.062 0.000 1.024 364 V CB -1.333 30.417 31.823 -0.122 0.000 0.651 364 V HN 0.047 nan 8.190 nan 0.000 0.449 365 F N -1.120 118.889 119.950 0.099 0.000 2.171 365 F HA -0.252 4.275 4.527 0.000 0.000 0.300 365 F C 2.517 178.369 175.800 0.086 0.000 1.090 365 F CA 1.724 59.760 58.000 0.060 0.000 1.293 365 F CB -0.261 38.772 39.000 0.056 0.000 1.013 365 F HN 0.113 nan 8.300 nan 0.000 0.486 366 M N 0.352 120.146 119.600 0.323 0.000 2.077 366 M HA -0.166 4.314 4.480 0.000 0.000 0.261 366 M C 2.487 178.913 176.300 0.209 0.000 1.070 366 M CA 1.879 57.338 55.300 0.265 0.000 1.125 366 M CB -0.280 32.500 32.600 0.300 0.000 1.339 366 M HN 0.150 nan 8.290 nan 0.000 0.409 367 A N -0.212 122.731 122.820 0.204 0.000 2.024 367 A HA -0.161 4.159 4.320 0.000 0.000 0.220 367 A C 2.097 179.852 177.584 0.285 0.000 1.164 367 A CA 2.142 54.301 52.037 0.203 0.000 0.643 367 A CB -0.838 18.239 19.000 0.129 0.000 0.806 367 A HN 0.717 nan 8.150 nan 0.000 0.451 368 S N -2.036 113.825 115.700 0.269 0.000 2.524 368 S HA 0.379 4.849 4.470 0.000 0.000 0.216 368 S C 1.310 175.952 174.600 0.070 0.000 0.987 368 S CA 0.987 59.263 58.200 0.127 0.000 0.909 368 S CB -0.389 62.758 63.200 -0.088 0.000 0.781 368 S HN 1.931 nan 8.310 nan 0.000 0.521 369 G N 1.589 110.445 108.800 0.094 0.000 2.295 369 G HA2 -0.235 3.725 3.960 0.000 0.000 0.287 369 G HA3 -0.235 3.725 3.960 0.000 0.000 0.287 369 G C 0.035 174.931 174.900 -0.007 0.000 1.055 369 G CA 0.286 45.412 45.100 0.043 0.000 0.922 369 G HN 0.565 nan 8.290 nan 0.000 0.503 370 T N 0.666 115.225 114.554 0.008 0.000 2.908 370 T HA 0.264 4.614 4.350 0.000 0.000 0.301 370 T C 0.902 175.504 174.700 -0.163 0.000 1.019 370 T CA 0.489 62.544 62.100 -0.075 0.000 1.152 370 T CB 0.639 69.456 68.868 -0.085 0.000 0.966 370 T HN 0.405 nan 8.240 nan 0.000 0.540 371 K N 3.268 123.566 120.400 -0.170 0.000 2.201 371 K HA 0.423 4.743 4.320 0.000 0.000 0.278 371 K C -0.483 175.984 176.600 -0.222 0.000 1.027 371 K CA -0.440 55.741 56.287 -0.176 0.000 0.909 371 K CB 0.875 33.298 32.500 -0.127 0.000 1.062 371 K HN 0.450 nan 8.250 nan 0.000 0.465 372 L N 2.777 123.851 121.223 -0.249 0.000 2.305 372 L HA 0.289 4.629 4.340 0.000 0.000 0.284 372 L C -0.185 176.581 176.870 -0.173 0.000 1.013 372 L CA -0.714 53.973 54.840 -0.256 0.000 0.819 372 L CB 1.782 43.605 42.059 -0.394 0.000 1.227 372 L HN 0.562 nan 8.230 nan 0.000 0.417 373 T N 4.690 119.164 114.554 -0.133 0.000 2.727 373 T HA 0.538 4.888 4.350 0.000 0.000 0.298 373 T C 0.014 174.671 174.700 -0.071 0.000 0.942 373 T CA -0.081 61.964 62.100 -0.093 0.000 0.997 373 T CB 0.347 69.167 68.868 -0.080 0.000 0.917 373 T HN 0.241 nan 8.240 nan 0.000 0.487 374 I N 3.197 123.735 120.570 -0.054 0.000 2.412 374 I HA 0.602 4.772 4.170 0.000 0.000 0.296 374 I C -0.373 175.728 176.117 -0.026 0.000 0.987 374 I CA -0.886 60.396 61.300 -0.030 0.000 1.180 374 I CB 1.886 39.882 38.000 -0.005 0.000 1.340 374 I HN 0.249 nan 8.210 nan 0.000 0.455 375 V N 4.693 124.594 119.914 -0.022 0.000 2.760 375 V HA 0.603 4.723 4.120 0.000 0.000 0.309 375 V C -0.375 175.707 176.094 -0.020 0.000 1.077 375 V CA -0.238 62.049 62.300 -0.022 0.000 0.910 375 V CB 2.426 34.234 31.823 -0.025 0.000 1.008 375 V HN 0.928 nan 8.190 nan 0.000 0.424 376 S N 4.903 120.591 115.700 -0.019 0.000 2.810 376 S HA 0.637 5.107 4.470 0.000 0.000 0.315 376 S C -0.271 174.318 174.600 -0.019 0.000 1.138 376 S CA -0.915 57.274 58.200 -0.019 0.000 0.889 376 S CB 1.580 64.769 63.200 -0.019 0.000 1.236 376 S HN 0.690 nan 8.310 nan 0.000 0.548 377 R N 0.250 120.738 120.500 -0.019 0.000 2.446 377 R HA 0.387 4.727 4.340 0.000 0.000 0.325 377 R C 1.434 177.724 176.300 -0.017 0.000 0.997 377 R CA 1.473 57.562 56.100 -0.018 0.000 1.010 377 R CB -0.824 29.464 30.300 -0.020 0.000 0.946 377 R HN 1.229 nan 8.270 nan 0.000 0.422 378 G N 2.608 111.399 108.800 -0.016 0.000 3.329 378 G HA2 -0.370 3.591 3.960 0.000 0.000 0.220 378 G HA3 -0.370 3.591 3.960 0.000 0.000 0.220 378 G C 0.192 175.083 174.900 -0.015 0.000 1.358 378 G CA 0.379 45.471 45.100 -0.015 0.000 0.856 378 G HN 0.759 nan 8.290 nan 0.000 0.551 379 T N -1.262 113.282 114.554 -0.016 0.000 2.922 379 T HA 0.702 5.052 4.350 0.000 0.000 0.285 379 T C -0.168 174.521 174.700 -0.019 0.000 1.005 379 T CA 0.361 62.451 62.100 -0.017 0.000 1.061 379 T CB 2.432 71.290 68.868 -0.016 0.000 1.007 379 T HN 0.942 nan 8.240 nan 0.000 0.502 380 R N 0.974 121.462 120.500 -0.020 0.000 2.566 380 R HA 0.588 4.928 4.340 0.000 0.000 0.271 380 R C -1.241 175.044 176.300 -0.026 0.000 1.071 380 R CA -0.876 55.209 56.100 -0.024 0.000 0.915 380 R CB 1.475 31.760 30.300 -0.025 0.000 1.228 380 R HN 1.057 nan 8.270 nan 0.000 0.449 381 R N 0.831 121.313 120.500 -0.031 0.000 2.692 381 R HA 0.519 4.859 4.340 0.000 0.000 0.269 381 R C -1.747 174.524 176.300 -0.049 0.000 1.030 381 R CA -0.986 55.094 56.100 -0.034 0.000 0.882 381 R CB 2.152 32.436 30.300 -0.027 0.000 1.250 381 R HN 0.445 nan 8.270 nan 0.000 0.465 382 T N 1.524 116.045 114.554 -0.055 0.000 2.890 382 T HA 0.415 4.765 4.350 0.000 0.000 0.295 382 T C -0.721 173.931 174.700 -0.079 0.000 0.993 382 T CA -0.731 61.324 62.100 -0.075 0.000 0.979 382 T CB 1.435 70.260 68.868 -0.070 0.000 0.967 382 T HN 0.551 nan 8.240 nan 0.000 0.441 383 V N 1.602 121.450 119.914 -0.110 0.000 2.540 383 V HA 0.777 4.897 4.120 0.000 0.000 0.302 383 V C -2.790 173.210 176.094 -0.157 0.000 1.035 383 V CA -3.106 59.126 62.300 -0.114 0.000 0.873 383 V CB 1.580 33.340 31.823 -0.105 0.000 0.992 383 V HN 0.529 nan 8.190 nan 0.000 0.428 384 P HA 0.140 nan 4.420 nan 0.000 0.268 384 P C -0.266 176.945 177.300 -0.149 0.000 1.205 384 P CA -0.232 62.800 63.100 -0.113 0.000 0.771 384 P CB 0.785 32.453 31.700 -0.054 0.000 0.858 385 M N 3.839 123.334 119.600 -0.176 0.000 2.219 385 M HA 0.088 4.568 4.480 0.000 0.000 0.353 385 M C 0.215 176.518 176.300 0.004 0.000 1.304 385 M CA 0.644 55.833 55.300 -0.186 0.000 1.115 385 M CB 0.074 32.573 32.600 -0.168 0.000 1.664 385 M HN 0.474 nan 8.290 nan 0.000 0.459 386 D N 3.677 124.103 120.400 0.044 0.000 2.781 386 D HA 0.130 4.770 4.640 0.000 0.000 0.295 386 D C 0.589 177.006 176.300 0.196 0.000 1.143 386 D CA -0.370 53.711 54.000 0.134 0.000 1.076 386 D CB 0.098 40.935 40.800 0.063 0.000 1.444 386 D HN 0.809 nan 8.370 nan 0.000 0.567 387 H N -1.031 118.146 119.070 0.178 0.000 2.456 387 H HA -0.104 4.453 4.556 0.000 0.000 0.296 387 H C 1.563 177.016 175.328 0.208 0.000 1.079 387 H CA 2.085 58.262 56.048 0.215 0.000 1.322 387 H CB -1.126 28.733 29.762 0.161 0.000 1.388 387 H HN 0.511 nan 8.280 nan 0.000 0.538 388 T N -2.159 112.162 114.554 -0.387 0.000 3.035 388 T HA -0.133 4.217 4.350 0.000 0.000 0.268 388 T C 1.781 176.444 174.700 -0.061 0.000 1.109 388 T CA 0.410 62.376 62.100 -0.224 0.000 1.119 388 T CB -0.892 67.803 68.868 -0.288 0.000 0.900 388 T HN 0.231 nan 8.240 nan 0.000 0.503 389 F N 1.791 121.607 119.950 -0.223 0.000 2.293 389 F HA 0.278 4.805 4.527 0.000 0.000 0.300 389 F C 0.043 175.510 175.800 -0.554 0.000 1.086 389 F CA -0.484 57.267 58.000 -0.414 0.000 1.375 389 F CB -0.184 38.473 39.000 -0.573 0.000 1.045 389 F HN 0.163 nan 8.300 nan 0.000 0.516 390 F N 2.040 121.979 119.950 -0.019 0.000 2.319 390 F HA 0.331 4.858 4.527 0.000 0.000 0.356 390 F C -1.505 174.279 175.800 -0.027 0.000 1.100 390 F CA -2.229 55.726 58.000 -0.075 0.000 1.220 390 F CB 0.111 39.133 39.000 0.037 0.000 1.506 390 F HN -0.180 nan 8.300 nan 0.000 0.512 391 P HA -0.074 nan 4.420 nan 0.000 0.217 391 P C 0.172 177.525 177.300 0.088 0.000 1.150 391 P CA 1.100 64.229 63.100 0.047 0.000 0.832 391 P CB 0.445 32.138 31.700 -0.012 0.000 0.787 392 S N -3.367 112.390 115.700 0.096 0.000 2.727 392 S HA 0.267 4.737 4.470 0.000 0.000 0.278 392 S C -1.039 173.655 174.600 0.156 0.000 1.186 392 S CA -0.968 57.307 58.200 0.125 0.000 0.836 392 S CB 0.080 63.342 63.200 0.103 0.000 1.186 392 S HN -0.046 nan 8.310 nan 0.000 0.499 393 Y N 2.797 123.125 120.300 0.047 0.000 2.863 393 Y HA 0.068 4.618 4.550 0.000 0.000 0.359 393 Y C 1.398 177.327 175.900 0.047 0.000 1.312 393 Y CA 1.195 59.321 58.100 0.042 0.000 1.650 393 Y CB -0.535 37.945 38.460 0.033 0.000 1.201 393 Y HN 0.856 nan 8.280 nan 0.000 0.531 394 R N 1.970 122.234 120.500 -0.395 0.000 3.863 394 R HA -0.282 4.058 4.340 0.000 0.000 0.313 394 R C -0.217 175.992 176.300 -0.151 0.000 1.202 394 R CA 1.367 57.239 56.100 -0.380 0.000 0.852 394 R CB -1.032 28.851 30.300 -0.695 0.000 1.292 394 R HN 0.643 nan 8.270 nan 0.000 0.519 395 K N 0.965 121.329 120.400 -0.060 0.000 2.203 395 K HA 0.437 4.757 4.320 0.000 0.000 0.251 395 K C -0.151 176.382 176.600 -0.110 0.000 0.944 395 K CA -0.189 56.057 56.287 -0.069 0.000 0.829 395 K CB 1.458 33.930 32.500 -0.047 0.000 1.125 395 K HN 0.101 nan 8.250 nan 0.000 0.430 396 T N -0.262 114.121 114.554 -0.284 0.000 2.901 396 T HA 0.354 4.704 4.350 0.000 0.000 0.293 396 T C -0.426 173.896 174.700 -0.630 0.000 1.084 396 T CA -0.899 60.760 62.100 -0.734 0.000 1.008 396 T CB 0.999 69.299 68.868 -0.947 0.000 1.170 396 T HN 0.341 nan 8.240 nan 0.000 0.509 397 L N 1.681 122.394 121.223 -0.851 0.000 2.480 397 L HA 0.438 4.778 4.340 0.000 0.000 0.243 397 L C -0.921 175.852 176.870 -0.161 0.000 1.315 397 L CA -0.056 54.576 54.840 -0.347 0.000 1.231 397 L CB -1.155 40.794 42.059 -0.184 0.000 1.444 397 L HN 0.471 nan 8.230 nan 0.000 0.409 398 L N 0.254 121.386 121.223 -0.152 0.000 2.365 398 L HA 0.652 4.992 4.340 0.000 0.000 0.273 398 L C 0.889 177.727 176.870 -0.055 0.000 1.000 398 L CA -0.937 53.873 54.840 -0.050 0.000 0.819 398 L CB 1.527 43.572 42.059 -0.024 0.000 1.284 398 L HN 0.333 nan 8.230 nan 0.000 0.418 399 G N 1.436 110.216 108.800 -0.033 0.000 2.636 399 G HA2 0.264 4.225 3.960 0.000 0.000 0.246 399 G HA3 0.264 4.225 3.960 0.000 0.000 0.246 399 G C -1.400 173.482 174.900 -0.030 0.000 1.216 399 G CA -0.799 44.283 45.100 -0.031 0.000 0.854 399 G HN 0.526 nan 8.290 nan 0.000 0.572 400 P HA -0.117 nan 4.420 nan 0.000 0.216 400 P C 0.973 178.259 177.300 -0.024 0.000 1.150 400 P CA 1.354 64.439 63.100 -0.024 0.000 0.843 400 P CB 0.306 31.995 31.700 -0.018 0.000 0.787 401 E N -0.533 119.653 120.200 -0.023 0.000 2.479 401 E HA 0.041 4.392 4.350 0.000 0.000 0.193 401 E C 0.388 176.974 176.600 -0.023 0.000 1.049 401 E CA -0.016 56.370 56.400 -0.024 0.000 0.870 401 E CB 0.092 29.778 29.700 -0.024 0.000 0.944 401 E HN 0.512 nan 8.360 nan 0.000 0.492 402 E N 1.210 121.396 120.200 -0.023 0.000 2.313 402 E HA 0.329 4.679 4.350 0.000 0.000 0.272 402 E C -0.204 176.383 176.600 -0.021 0.000 1.038 402 E CA -0.393 55.995 56.400 -0.019 0.000 0.863 402 E CB 1.298 30.990 29.700 -0.013 0.000 1.060 402 E HN 0.042 nan 8.360 nan 0.000 0.402 403 I N -1.120 119.438 120.570 -0.019 0.000 2.846 403 I HA 0.397 4.567 4.170 0.000 0.000 0.307 403 I C -1.024 175.086 176.117 -0.012 0.000 1.053 403 I CA -1.342 59.946 61.300 -0.020 0.000 1.050 403 I CB 0.979 38.961 38.000 -0.029 0.000 1.239 403 I HN 0.280 nan 8.210 nan 0.000 0.439 404 L N 3.635 124.854 121.223 -0.007 0.000 2.319 404 L HA 0.383 4.723 4.340 0.000 0.000 0.280 404 L C 0.169 177.023 176.870 -0.028 0.000 1.099 404 L CA 0.129 54.962 54.840 -0.012 0.000 0.828 404 L CB 1.144 43.206 42.059 0.004 0.000 1.150 404 L HN 0.872 nan 8.230 nan 0.000 0.442 405 L N 3.666 124.866 121.223 -0.040 0.000 2.347 405 L HA 0.448 4.788 4.340 0.000 0.000 0.196 405 L C 0.504 177.347 176.870 -0.045 0.000 1.072 405 L CA 1.151 55.968 54.840 -0.038 0.000 0.817 405 L CB 0.133 42.169 42.059 -0.038 0.000 1.029 405 L HN 0.816 nan 8.230 nan 0.000 0.478 406 S N -1.445 114.216 115.700 -0.066 0.000 2.638 406 S HA 0.694 5.164 4.470 0.000 0.000 0.274 406 S C -0.973 173.558 174.600 -0.116 0.000 1.157 406 S CA -0.653 57.502 58.200 -0.076 0.000 0.826 406 S CB 1.802 64.953 63.200 -0.081 0.000 1.139 406 S HN -0.052 nan 8.310 nan 0.000 0.474 407 I N 1.006 121.503 120.570 -0.121 0.000 2.503 407 I HA 0.324 4.494 4.170 0.000 0.000 0.282 407 I C -0.690 175.336 176.117 -0.151 0.000 1.059 407 I CA -0.131 61.051 61.300 -0.196 0.000 1.081 407 I CB 1.882 39.713 38.000 -0.281 0.000 1.210 407 I HN 0.679 nan 8.210 nan 0.000 0.450 408 E N 6.743 126.839 120.200 -0.173 0.000 2.089 408 E HA 0.446 4.796 4.350 0.000 0.000 0.284 408 E C -0.598 175.927 176.600 -0.125 0.000 1.023 408 E CA -0.369 55.940 56.400 -0.152 0.000 0.819 408 E CB 1.459 31.073 29.700 -0.143 0.000 1.076 408 E HN 0.456 nan 8.360 nan 0.000 0.396 409 I N 6.195 126.732 120.570 -0.055 0.000 2.325 409 I HA 0.203 4.373 4.170 0.000 0.000 0.291 409 I C -1.982 174.174 176.117 0.065 0.000 1.019 409 I CA -2.221 59.111 61.300 0.053 0.000 1.302 409 I CB 0.879 38.998 38.000 0.199 0.000 1.401 409 I HN 0.213 nan 8.210 nan 0.000 0.485 410 P HA 0.124 nan 4.420 nan 0.000 0.278 410 P C -1.063 176.060 177.300 -0.295 0.000 1.238 410 P CA -0.218 62.800 63.100 -0.137 0.000 0.794 410 P CB 0.460 32.098 31.700 -0.104 0.000 0.955 411 Y N 0.159 120.351 120.300 -0.180 0.000 2.550 411 Y HA 0.078 4.628 4.550 0.000 0.000 0.343 411 Y C 1.813 177.510 175.900 -0.339 0.000 1.245 411 Y CA 0.127 57.979 58.100 -0.412 0.000 1.462 411 Y CB 0.186 38.523 38.460 -0.205 0.000 1.340 411 Y HN 0.349 nan 8.280 nan 0.000 0.604 412 S N 2.755 118.318 115.700 -0.227 0.000 2.617 412 S HA 0.577 5.047 4.470 0.000 0.000 0.269 412 S C -0.327 174.186 174.600 -0.145 0.000 1.292 412 S CA -1.121 56.964 58.200 -0.192 0.000 1.010 412 S CB 1.220 64.289 63.200 -0.218 0.000 0.944 412 S HN 0.633 nan 8.310 nan 0.000 0.536 413 R N 0.430 120.837 120.500 -0.154 0.000 2.596 413 R HA 0.363 4.704 4.340 0.000 0.000 0.267 413 R C -0.234 175.949 176.300 -0.194 0.000 1.026 413 R CA -0.911 55.105 56.100 -0.139 0.000 1.087 413 R CB 0.466 30.700 30.300 -0.109 0.000 1.132 413 R HN 0.649 nan 8.270 nan 0.000 0.531 414 E N 2.172 122.282 120.200 -0.150 0.000 2.481 414 E HA -0.121 4.229 4.350 0.000 0.000 0.263 414 E C -0.190 176.295 176.600 -0.190 0.000 0.992 414 E CA 0.741 57.049 56.400 -0.154 0.000 0.938 414 E CB 0.024 29.674 29.700 -0.083 0.000 0.933 414 E HN 0.589 nan 8.360 nan 0.000 0.453 415 D N 0.807 121.060 120.400 -0.245 0.000 2.911 415 D HA -0.234 4.406 4.640 0.000 0.000 0.227 415 D C 0.014 176.071 176.300 -0.405 0.000 1.164 415 D CA 1.081 54.966 54.000 -0.192 0.000 0.782 415 D CB -0.933 39.901 40.800 0.057 0.000 1.094 415 D HN 0.584 nan 8.370 nan 0.000 0.425 416 E N -0.265 119.515 120.200 -0.700 0.000 2.191 416 E HA 0.527 4.877 4.350 0.000 0.000 0.263 416 E C -0.998 175.142 176.600 -0.768 0.000 0.881 416 E CA -0.570 55.500 56.400 -0.550 0.000 0.757 416 E CB 1.073 30.600 29.700 -0.288 0.000 1.147 416 E HN -0.073 nan 8.360 nan 0.000 0.414 417 F N 3.407 123.323 119.950 -0.057 0.000 2.577 417 F HA 0.612 5.139 4.527 0.000 0.000 0.318 417 F C -0.688 175.246 175.800 0.223 0.000 1.065 417 F CA -0.956 57.071 58.000 0.045 0.000 0.929 417 F CB 1.620 40.597 39.000 -0.038 0.000 1.237 417 F HN 0.387 nan 8.300 nan 0.000 0.468 418 F N 0.578 120.693 119.950 0.276 0.000 2.596 418 F HA 0.674 5.201 4.527 0.000 0.000 0.311 418 F C -0.788 175.052 175.800 0.067 0.000 1.116 418 F CA -0.245 57.822 58.000 0.111 0.000 0.957 418 F CB 1.864 40.853 39.000 -0.018 0.000 1.250 418 F HN 0.394 nan 8.300 nan 0.000 0.444 419 S N 2.605 117.987 115.700 -0.529 0.000 2.599 419 S HA 0.971 5.441 4.470 0.000 0.000 0.287 419 S C -1.369 172.740 174.600 -0.819 0.000 1.105 419 S CA -0.567 57.339 58.200 -0.491 0.000 0.899 419 S CB 1.931 64.966 63.200 -0.275 0.000 1.100 419 S HN 0.897 nan 8.310 nan 0.000 0.482 420 A N 1.454 123.783 122.820 -0.818 0.000 2.486 420 A HA 0.904 5.224 4.320 0.000 0.000 0.300 420 A C -1.758 175.201 177.584 -1.043 0.000 1.048 420 A CA -0.543 51.055 52.037 -0.732 0.000 0.696 420 A CB 0.802 19.629 19.000 -0.288 0.000 1.278 420 A HN 0.601 nan 8.150 nan 0.000 0.405 421 F N 0.499 120.186 119.950 -0.439 0.000 2.626 421 F HA 0.727 5.254 4.527 0.000 0.000 0.311 421 F C 0.101 175.532 175.800 -0.614 0.000 1.088 421 F CA -0.556 57.029 58.000 -0.691 0.000 0.949 421 F CB 2.685 40.791 39.000 -1.490 0.000 1.322 421 F HN 0.683 nan 8.300 nan 0.000 0.461 422 K N 0.409 120.675 120.400 -0.223 0.000 2.546 422 K HA 0.390 4.710 4.320 0.000 0.000 0.264 422 K C -1.598 175.168 176.600 0.276 0.000 0.937 422 K CA -1.129 55.191 56.287 0.055 0.000 0.833 422 K CB 2.305 34.843 32.500 0.064 0.000 1.378 422 K HN 0.679 nan 8.250 nan 0.000 0.432 423 Q N 0.816 120.832 119.800 0.359 0.000 2.361 423 Q HA 0.194 4.534 4.340 0.000 0.000 0.276 423 Q C -0.599 175.523 176.000 0.204 0.000 1.022 423 Q CA 0.311 56.288 55.803 0.290 0.000 0.898 423 Q CB 0.798 29.650 28.738 0.190 0.000 1.246 423 Q HN 0.750 nan 8.270 nan 0.000 0.410 424 A N 3.288 126.227 122.820 0.198 0.000 3.113 424 A HA 0.362 4.682 4.320 0.000 0.000 0.307 424 A C -0.072 177.570 177.584 0.097 0.000 1.025 424 A CA 0.206 52.313 52.037 0.118 0.000 1.012 424 A CB -0.038 19.003 19.000 0.067 0.000 1.085 424 A HN 0.806 nan 8.150 nan 0.000 0.519 425 S N -0.293 115.478 115.700 0.118 0.000 3.962 425 S HA 0.694 5.165 4.470 0.000 0.000 0.175 425 S C 0.128 174.769 174.600 0.067 0.000 1.091 425 S CA 0.325 58.569 58.200 0.074 0.000 1.174 425 S CB 0.308 63.540 63.200 0.054 0.000 1.845 425 S HN 1.444 nan 8.310 nan 0.000 0.835 426 R N 1.078 121.625 120.500 0.079 0.000 0.929 426 R HA -0.086 4.254 4.340 0.000 0.000 0.433 426 R C -0.350 175.967 176.300 0.029 0.000 1.355 426 R CA 0.690 56.826 56.100 0.061 0.000 0.914 426 R CB -0.466 29.864 30.300 0.049 0.000 2.957 426 R HN 0.905 nan 8.270 nan 0.000 0.521 427 R N 2.473 122.989 120.500 0.026 0.000 2.521 427 R HA 0.243 4.583 4.340 0.000 0.000 0.289 427 R C -0.628 175.675 176.300 0.004 0.000 0.936 427 R CA 0.032 56.138 56.100 0.009 0.000 1.089 427 R CB 0.676 30.980 30.300 0.007 0.000 1.348 427 R HN 0.599 nan 8.270 nan 0.000 0.536 428 E N 1.172 121.378 120.200 0.010 0.000 2.263 428 E HA 0.221 4.571 4.350 0.000 0.000 0.264 428 E C -0.349 176.254 176.600 0.005 0.000 0.923 428 E CA -0.743 55.661 56.400 0.007 0.000 0.802 428 E CB 1.732 31.440 29.700 0.012 0.000 1.228 428 E HN -0.039 nan 8.360 nan 0.000 0.417 429 D N 1.041 121.444 120.400 0.006 0.000 2.084 429 D HA -0.148 4.492 4.640 0.000 0.000 0.194 429 D C 0.514 176.825 176.300 0.018 0.000 0.990 429 D CA 1.589 55.590 54.000 0.003 0.000 0.826 429 D CB 0.227 41.033 40.800 0.011 0.000 0.971 429 D HN 0.467 nan 8.370 nan 0.000 0.453 430 D N -0.180 120.248 120.400 0.046 0.000 3.007 430 D HA 0.144 4.784 4.640 0.000 0.000 0.363 430 D C 0.071 176.417 176.300 0.077 0.000 1.474 430 D CA -0.362 53.676 54.000 0.063 0.000 0.767 430 D CB -0.714 40.140 40.800 0.090 0.000 1.227 430 D HN 0.335 nan 8.370 nan 0.000 0.471 431 I N -5.104 115.495 120.570 0.050 0.000 3.006 431 I HA 0.802 4.972 4.170 0.000 0.000 0.306 431 I C 0.092 176.230 176.117 0.035 0.000 1.250 431 I CA -1.019 60.307 61.300 0.042 0.000 0.996 431 I CB 2.279 40.292 38.000 0.022 0.000 1.261 431 I HN -0.020 nan 8.210 nan 0.000 0.442 432 A N 1.883 124.722 122.820 0.032 0.000 2.869 432 A HA -0.177 4.143 4.320 0.000 0.000 0.280 432 A C 0.063 177.676 177.584 0.048 0.000 1.458 432 A CA 1.082 53.138 52.037 0.032 0.000 0.776 432 A CB -1.565 17.453 19.000 0.031 0.000 1.028 432 A HN 0.777 nan 8.150 nan 0.000 0.547 433 K N 0.797 121.227 120.400 0.051 0.000 2.559 433 K HA 0.511 4.831 4.320 0.000 0.000 0.249 433 K C -0.389 176.261 176.600 0.083 0.000 0.958 433 K CA -0.425 55.903 56.287 0.068 0.000 0.901 433 K CB 1.396 33.935 32.500 0.065 0.000 1.124 433 K HN 0.319 nan 8.250 nan 0.000 0.437 434 V N 3.406 123.368 119.914 0.080 0.000 2.529 434 V HA 0.138 4.258 4.120 0.000 0.000 0.292 434 V C 0.566 176.846 176.094 0.310 0.000 1.028 434 V CA 0.192 62.591 62.300 0.165 0.000 1.074 434 V CB 0.962 32.825 31.823 0.066 0.000 0.958 434 V HN 0.808 nan 8.190 nan 0.000 0.481 435 T N 4.816 119.539 114.554 0.283 0.000 2.993 435 T HA 0.625 4.975 4.350 0.000 0.000 0.312 435 T C -0.826 173.947 174.700 0.120 0.000 1.115 435 T CA -0.330 61.881 62.100 0.185 0.000 1.027 435 T CB 1.034 69.957 68.868 0.091 0.000 1.116 435 T HN 1.138 nan 8.240 nan 0.000 0.464 436 C N 1.812 121.099 119.300 -0.022 0.000 3.086 436 C HA 1.032 5.492 4.460 0.000 0.000 0.311 436 C C 0.263 175.086 174.990 -0.278 0.000 1.260 436 C CA -0.532 58.365 59.018 -0.202 0.000 1.426 436 C CB 0.912 28.428 27.740 -0.372 0.000 1.826 436 C HN 1.193 nan 8.230 nan 0.000 0.474 437 G N 1.932 110.536 108.800 -0.327 0.000 2.461 437 G HA2 0.723 4.683 3.960 0.000 0.000 0.323 437 G HA3 0.723 4.683 3.960 0.000 0.000 0.323 437 G C -1.121 173.402 174.900 -0.629 0.000 1.229 437 G CA -0.698 44.150 45.100 -0.419 0.000 0.941 437 G HN 0.865 nan 8.290 nan 0.000 0.477 438 M N 1.919 120.860 119.600 -1.097 0.000 2.263 438 M HA 0.491 4.971 4.480 0.000 0.000 0.295 438 M C -0.532 174.978 176.300 -1.317 0.000 1.028 438 M CA -0.694 53.920 55.300 -1.143 0.000 0.921 438 M CB 3.235 34.944 32.600 -1.484 0.000 1.601 438 M HN 0.490 nan 8.290 nan 0.000 0.440 439 R N 2.274 122.445 120.500 -0.549 0.000 2.574 439 R HA 0.771 5.111 4.340 0.000 0.000 0.288 439 R C -2.278 174.122 176.300 0.168 0.000 1.004 439 R CA -0.538 55.523 56.100 -0.065 0.000 0.895 439 R CB 2.554 32.963 30.300 0.182 0.000 1.191 439 R HN 0.627 nan 8.270 nan 0.000 0.444 440 V N 6.216 126.249 119.914 0.198 0.000 2.588 440 V HA 0.542 4.662 4.120 0.000 0.000 0.304 440 V C -1.579 174.306 176.094 -0.347 0.000 1.042 440 V CA -0.866 61.376 62.300 -0.097 0.000 0.877 440 V CB 1.819 33.388 31.823 -0.422 0.000 0.996 440 V HN 0.699 nan 8.190 nan 0.000 0.425 441 L N 7.701 128.719 121.223 -0.341 0.000 2.319 441 L HA 0.681 5.021 4.340 0.000 0.000 0.281 441 L C -1.089 175.595 176.870 -0.310 0.000 1.005 441 L CA 0.113 54.771 54.840 -0.305 0.000 0.828 441 L CB 1.184 43.168 42.059 -0.125 0.000 1.227 441 L HN 0.571 nan 8.230 nan 0.000 0.415 442 F N 2.726 122.654 119.950 -0.036 0.000 2.399 442 F HA 0.457 4.984 4.527 0.000 0.000 0.328 442 F C 0.729 176.507 175.800 -0.035 0.000 1.084 442 F CA -0.902 57.079 58.000 -0.031 0.000 1.053 442 F CB 0.935 39.919 39.000 -0.025 0.000 1.209 442 F HN 0.390 nan 8.300 nan 0.000 0.502 443 Q N 2.263 122.173 119.800 0.184 0.000 2.349 443 Q HA 0.069 4.409 4.340 0.000 0.000 0.287 443 Q C -2.279 173.768 176.000 0.080 0.000 1.044 443 Q CA -1.529 54.325 55.803 0.084 0.000 0.918 443 Q CB 0.021 28.780 28.738 0.036 0.000 1.242 443 Q HN 0.183 nan 8.270 nan 0.000 0.405 444 P HA -0.120 nan 4.420 nan 0.000 0.252 444 P C 0.557 177.880 177.300 0.038 0.000 1.147 444 P CA 1.471 64.593 63.100 0.036 0.000 0.779 444 P CB -0.128 31.585 31.700 0.021 0.000 0.733 445 G N 2.302 111.128 108.800 0.043 0.000 2.168 445 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 445 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 445 G C 0.361 175.269 174.900 0.013 0.000 0.997 445 G CA 0.434 45.552 45.100 0.030 0.000 0.708 445 G HN 0.794 nan 8.290 nan 0.000 0.520 446 S N -1.564 114.139 115.700 0.005 0.000 2.766 446 S HA 0.802 5.272 4.470 0.000 0.000 0.307 446 S C 0.840 175.297 174.600 -0.238 0.000 1.121 446 S CA -0.429 57.746 58.200 -0.041 0.000 0.980 446 S CB 1.702 64.894 63.200 -0.015 0.000 1.159 446 S HN 0.198 nan 8.310 nan 0.000 0.546 447 M N 0.625 120.060 119.600 -0.275 0.000 2.560 447 M HA 0.276 4.756 4.480 0.000 0.000 0.297 447 M C 0.286 176.379 176.300 -0.346 0.000 1.201 447 M CA 0.009 54.936 55.300 -0.621 0.000 0.973 447 M CB 0.266 32.742 32.600 -0.208 0.000 1.401 447 M HN 0.706 nan 8.290 nan 0.000 0.497 448 Q N 1.706 121.358 119.800 -0.247 0.000 2.303 448 Q HA 0.324 4.664 4.340 0.000 0.000 0.257 448 Q C -0.786 175.325 176.000 0.186 0.000 0.941 448 Q CA -0.407 55.216 55.803 -0.301 0.000 0.931 448 Q CB 1.532 29.890 28.738 -0.633 0.000 1.215 448 Q HN 0.078 nan 8.270 nan 0.000 0.437 449 V N 5.424 125.516 119.914 0.297 0.000 2.493 449 V HA -0.079 4.041 4.120 0.000 0.000 0.292 449 V C 1.075 177.253 176.094 0.139 0.000 1.016 449 V CA 0.821 63.307 62.300 0.310 0.000 1.097 449 V CB 0.881 32.913 31.823 0.348 0.000 0.947 449 V HN 0.859 nan 8.190 nan 0.000 0.479 450 K N 3.802 124.256 120.400 0.091 0.000 2.240 450 K HA 0.234 4.554 4.320 0.000 0.000 0.202 450 K C 0.418 177.045 176.600 0.044 0.000 1.053 450 K CA 0.389 56.707 56.287 0.052 0.000 0.973 450 K CB 0.551 33.072 32.500 0.035 0.000 0.924 450 K HN 0.795 nan 8.250 nan 0.000 0.477 451 E N 0.524 120.739 120.200 0.024 0.000 2.314 451 E HA 0.370 4.720 4.350 0.000 0.000 0.272 451 E C -1.898 174.734 176.600 0.054 0.000 0.884 451 E CA -0.815 55.609 56.400 0.039 0.000 0.753 451 E CB 2.501 32.215 29.700 0.024 0.000 1.213 451 E HN 0.020 nan 8.360 nan 0.000 0.432 452 L N 1.607 122.894 121.223 0.105 0.000 2.493 452 L HA 0.771 5.111 4.340 0.000 0.000 0.265 452 L C -1.968 174.990 176.870 0.146 0.000 0.954 452 L CA -0.294 54.648 54.840 0.171 0.000 0.844 452 L CB 1.966 44.193 42.059 0.280 0.000 1.302 452 L HN 0.661 nan 8.230 nan 0.000 0.405 453 A N 5.575 128.476 122.820 0.135 0.000 2.398 453 A HA 0.870 5.191 4.320 0.000 0.000 0.301 453 A C -1.802 175.800 177.584 0.028 0.000 1.041 453 A CA -0.418 51.670 52.037 0.085 0.000 0.711 453 A CB 1.335 20.383 19.000 0.080 0.000 1.240 453 A HN 0.650 nan 8.150 nan 0.000 0.420 454 L N 1.988 123.230 121.223 0.032 0.000 2.406 454 L HA 0.435 4.775 4.340 0.000 0.000 0.270 454 L C -1.132 175.709 176.870 -0.050 0.000 0.982 454 L CA -0.405 54.406 54.840 -0.049 0.000 0.843 454 L CB 1.679 43.806 42.059 0.113 0.000 1.225 454 L HN 0.718 nan 8.230 nan 0.000 0.412 455 C N 2.243 121.425 119.300 -0.197 0.000 2.417 455 C HA 0.694 5.154 4.460 0.000 0.000 0.324 455 C C -0.537 174.310 174.990 -0.238 0.000 1.240 455 C CA -0.966 58.009 59.018 -0.072 0.000 1.632 455 C CB 0.713 28.467 27.740 0.023 0.000 2.241 455 C HN 0.526 nan 8.230 nan 0.000 0.499 456 Y N 0.647 120.980 120.300 0.055 0.000 2.425 456 Y HA 0.620 5.170 4.550 0.000 0.000 0.344 456 Y C 0.697 176.616 175.900 0.031 0.000 0.969 456 Y CA -0.102 58.032 58.100 0.057 0.000 1.052 456 Y CB 1.838 40.335 38.460 0.062 0.000 1.215 456 Y HN 0.877 nan 8.280 nan 0.000 0.451 457 G N -0.087 108.817 108.800 0.172 0.000 2.491 457 G HA2 0.462 4.423 3.960 0.000 0.000 0.327 457 G HA3 0.462 4.423 3.960 0.000 0.000 0.327 457 G C 0.634 175.605 174.900 0.119 0.000 1.189 457 G CA -0.477 44.681 45.100 0.096 0.000 0.956 457 G HN 1.262 nan 8.290 nan 0.000 0.491 458 G N -0.565 108.279 108.800 0.072 0.000 2.148 458 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 458 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 458 G C 0.913 175.834 174.900 0.035 0.000 0.981 458 G CA 0.882 46.017 45.100 0.058 0.000 0.670 458 G HN 0.489 nan 8.290 nan 0.000 0.528 459 M N -0.520 119.101 119.600 0.036 0.000 2.306 459 M HA 0.649 5.129 4.480 0.000 0.000 0.292 459 M C 0.887 177.187 176.300 0.000 0.000 1.018 459 M CA 0.752 56.049 55.300 -0.006 0.000 1.007 459 M CB 0.185 32.760 32.600 -0.041 0.000 1.510 459 M HN 1.140 nan 8.290 nan 0.000 0.537 460 A N 0.298 123.132 122.820 0.023 0.000 2.483 460 A HA 0.406 4.726 4.320 0.000 0.000 0.306 460 A C -0.429 177.184 177.584 0.048 0.000 1.137 460 A CA -0.340 51.714 52.037 0.028 0.000 0.626 460 A CB -0.036 18.988 19.000 0.041 0.000 1.352 460 A HN 0.335 nan 8.150 nan 0.000 0.508 461 D N 0.088 120.526 120.400 0.062 0.000 2.352 461 D HA 0.055 4.695 4.640 0.000 0.000 0.232 461 D C 0.464 176.891 176.300 0.211 0.000 1.055 461 D CA 0.671 54.747 54.000 0.127 0.000 0.891 461 D CB 0.009 40.865 40.800 0.094 0.000 0.897 461 D HN 0.653 nan 8.370 nan 0.000 0.529 462 R N -1.490 119.076 120.500 0.109 0.000 2.741 462 R HA 0.236 4.576 4.340 0.000 0.000 0.276 462 R C -1.421 174.869 176.300 -0.017 0.000 1.028 462 R CA -0.754 55.370 56.100 0.040 0.000 0.865 462 R CB -0.037 30.322 30.300 0.099 0.000 1.268 462 R HN -0.270 nan 8.270 nan 0.000 0.475 463 T N 2.803 117.253 114.554 -0.175 0.000 2.817 463 T HA 0.343 4.693 4.350 0.000 0.000 0.295 463 T C 0.498 175.236 174.700 0.063 0.000 0.958 463 T CA -0.062 61.964 62.100 -0.124 0.000 1.157 463 T CB -0.309 68.340 68.868 -0.365 0.000 0.898 463 T HN 0.407 nan 8.240 nan 0.000 0.536 464 I N -0.438 120.208 120.570 0.126 0.000 2.785 464 I HA 0.818 4.988 4.170 0.000 0.000 0.302 464 I C -0.253 175.982 176.117 0.196 0.000 1.069 464 I CA -1.018 60.387 61.300 0.175 0.000 1.045 464 I CB 2.405 40.487 38.000 0.138 0.000 1.236 464 I HN 0.434 nan 8.210 nan 0.000 0.429 465 S N 2.772 118.580 115.700 0.181 0.000 2.472 465 S HA 0.722 5.192 4.470 0.000 0.000 0.303 465 S C 0.106 174.767 174.600 0.102 0.000 1.099 465 S CA -0.495 57.794 58.200 0.148 0.000 1.077 465 S CB 1.509 64.785 63.200 0.126 0.000 1.031 465 S HN 0.911 nan 8.310 nan 0.000 0.487 466 A N 5.943 128.842 122.820 0.133 0.000 3.063 466 A HA 0.345 4.665 4.320 0.000 0.000 0.263 466 A C 1.153 178.756 177.584 0.031 0.000 1.736 466 A CA -0.283 51.804 52.037 0.084 0.000 1.408 466 A CB -0.910 18.166 19.000 0.126 0.000 1.108 466 A HN 0.936 nan 8.150 nan 0.000 0.621 467 L N 0.359 121.572 121.223 -0.016 0.000 1.994 467 L HA -0.204 4.136 4.340 0.000 0.000 0.208 467 L C 2.669 179.524 176.870 -0.024 0.000 1.071 467 L CA 1.905 56.715 54.840 -0.049 0.000 0.745 467 L CB -0.348 41.618 42.059 -0.155 0.000 0.892 467 L HN 0.696 nan 8.230 nan 0.000 0.431 468 K N -0.314 120.069 120.400 -0.027 0.000 2.034 468 K HA -0.230 4.090 4.320 0.000 0.000 0.214 468 K C 2.009 178.602 176.600 -0.012 0.000 1.051 468 K CA 2.303 58.580 56.287 -0.017 0.000 0.931 468 K CB -0.196 32.293 32.500 -0.018 0.000 0.715 468 K HN 0.278 nan 8.250 nan 0.000 0.446 469 T N 0.252 114.796 114.554 -0.017 0.000 2.708 469 T HA -0.145 4.205 4.350 0.000 0.000 0.266 469 T C 1.911 176.605 174.700 -0.011 0.000 1.037 469 T CA 2.140 64.222 62.100 -0.030 0.000 1.146 469 T CB -0.549 68.285 68.868 -0.057 0.000 0.865 469 T HN 0.609 nan 8.240 nan 0.000 0.435 470 T N 0.074 114.637 114.554 0.015 0.000 2.951 470 T HA -0.049 4.301 4.350 0.000 0.000 0.268 470 T C 1.985 176.721 174.700 0.059 0.000 1.073 470 T CA 0.997 63.129 62.100 0.053 0.000 1.134 470 T CB -0.303 68.615 68.868 0.082 0.000 0.884 470 T HN 0.183 nan 8.240 nan 0.000 0.479 471 Q N 1.541 121.363 119.800 0.037 0.000 2.124 471 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 471 Q C 2.232 178.258 176.000 0.043 0.000 0.977 471 Q CA 1.562 57.388 55.803 0.038 0.000 0.850 471 Q CB -0.302 28.449 28.738 0.022 0.000 0.901 471 Q HN 0.564 nan 8.270 nan 0.000 0.429 472 K N -0.585 119.835 120.400 0.033 0.000 2.209 472 K HA -0.119 4.201 4.320 0.000 0.000 0.204 472 K C 1.722 178.355 176.600 0.055 0.000 1.048 472 K CA 0.956 57.264 56.287 0.034 0.000 0.940 472 K CB 0.158 32.668 32.500 0.016 0.000 0.729 472 K HN 0.205 nan 8.250 nan 0.000 0.451 473 Q N 0.402 120.246 119.800 0.072 0.000 2.451 473 Q HA 0.103 4.443 4.340 0.000 0.000 0.206 473 Q C 0.344 176.424 176.000 0.134 0.000 0.947 473 Q CA 0.326 56.197 55.803 0.113 0.000 0.937 473 Q CB 0.020 28.847 28.738 0.148 0.000 1.025 473 Q HN 0.314 nan 8.270 nan 0.000 0.511 474 L N 2.040 123.326 121.223 0.104 0.000 2.534 474 L HA -0.047 4.293 4.340 0.000 0.000 0.271 474 L C 0.725 177.642 176.870 0.078 0.000 1.178 474 L CA 0.516 55.412 54.840 0.094 0.000 0.907 474 L CB -0.047 42.056 42.059 0.073 0.000 1.164 474 L HN 0.342 nan 8.230 nan 0.000 0.482 475 S N 0.890 116.630 115.700 0.067 0.000 3.228 475 S HA -0.201 4.269 4.470 0.000 0.000 0.282 475 S C 0.173 174.778 174.600 0.008 0.000 1.286 475 S CA 0.938 59.147 58.200 0.014 0.000 1.066 475 S CB -1.443 61.768 63.200 0.018 0.000 1.277 475 S HN 0.657 nan 8.310 nan 0.000 0.661 476 K N 0.740 121.191 120.400 0.084 0.000 2.102 476 K HA 0.795 5.115 4.320 0.000 0.000 0.244 476 K C 0.217 176.894 176.600 0.128 0.000 1.021 476 K CA -0.477 55.904 56.287 0.157 0.000 0.913 476 K CB 0.117 32.729 32.500 0.186 0.000 1.062 476 K HN 0.228 nan 8.250 nan 0.000 0.485 477 F N 0.107 120.169 119.950 0.188 0.000 2.380 477 F HA 0.242 4.769 4.527 0.000 0.000 0.321 477 F C 0.348 176.328 175.800 0.299 0.000 1.103 477 F CA -0.305 57.823 58.000 0.214 0.000 1.067 477 F CB 0.687 39.763 39.000 0.127 0.000 1.265 477 F HN 0.360 nan 8.300 nan 0.000 0.517 478 W N 5.077 126.539 121.300 0.270 0.000 2.226 478 W HA 0.198 4.858 4.660 0.000 0.000 0.379 478 W C -1.089 175.567 176.519 0.228 0.000 0.923 478 W CA -0.366 57.118 57.345 0.233 0.000 1.524 478 W CB -0.036 29.465 29.460 0.069 0.000 1.552 478 W HN 0.699 nan 8.180 nan 0.000 0.337 479 N N 0.396 119.226 118.700 0.217 0.000 2.902 479 N HA 0.210 4.950 4.740 0.000 0.000 0.268 479 N C 0.280 175.896 175.510 0.176 0.000 1.450 479 N CA -0.618 52.565 53.050 0.222 0.000 0.819 479 N CB 0.471 39.053 38.487 0.159 0.000 1.540 479 N HN -0.120 nan 8.380 nan 0.000 0.545 480 E N -0.411 119.864 120.200 0.125 0.000 2.209 480 E HA -0.195 4.155 4.350 0.000 0.000 0.196 480 E C 1.231 177.797 176.600 -0.057 0.000 0.993 480 E CA 1.308 57.699 56.400 -0.015 0.000 0.819 480 E CB -0.132 29.574 29.700 0.010 0.000 0.745 480 E HN 0.654 nan 8.360 nan 0.000 0.477 481 K N 0.998 121.397 120.400 -0.002 0.000 2.025 481 K HA -0.077 4.243 4.320 0.000 0.000 0.207 481 K C 1.929 178.519 176.600 -0.017 0.000 1.049 481 K CA 0.943 57.227 56.287 -0.004 0.000 0.933 481 K CB -0.475 32.042 32.500 0.030 0.000 0.714 481 K HN 0.241 nan 8.250 nan 0.000 0.438 482 L N 0.275 121.498 121.223 0.001 0.000 2.012 482 L HA -0.137 4.203 4.340 0.000 0.000 0.210 482 L C 2.140 178.967 176.870 -0.072 0.000 1.073 482 L CA 1.397 56.225 54.840 -0.020 0.000 0.748 482 L CB -0.560 41.477 42.059 -0.036 0.000 0.891 482 L HN 0.337 nan 8.230 nan 0.000 0.431 483 L N -0.214 120.910 121.223 -0.165 0.000 1.956 483 L HA -0.297 4.043 4.340 0.000 0.000 0.216 483 L C 2.547 179.349 176.870 -0.112 0.000 1.073 483 L CA 1.990 56.705 54.840 -0.208 0.000 0.762 483 L CB -0.992 40.691 42.059 -0.628 0.000 0.889 483 L HN 0.401 nan 8.230 nan 0.000 0.433 484 Q N -0.726 118.997 119.800 -0.128 0.000 2.297 484 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 484 Q C 1.899 177.844 176.000 -0.092 0.000 0.962 484 Q CA 1.257 56.996 55.803 -0.108 0.000 0.879 484 Q CB -0.268 28.410 28.738 -0.100 0.000 0.947 484 Q HN 0.625 nan 8.270 nan 0.000 0.462 485 D N -0.378 119.972 120.400 -0.083 0.000 2.103 485 D HA -0.088 4.552 4.640 0.000 0.000 0.199 485 D C 2.054 178.284 176.300 -0.117 0.000 0.978 485 D CA 0.653 54.607 54.000 -0.077 0.000 0.829 485 D CB -0.006 40.766 40.800 -0.046 0.000 0.981 485 D HN 0.006 nan 8.370 nan 0.000 0.464 486 V N 0.812 120.621 119.914 -0.176 0.000 2.261 486 V HA -0.270 3.850 4.120 0.000 0.000 0.246 486 V C 2.668 178.596 176.094 -0.276 0.000 1.047 486 V CA 1.349 63.451 62.300 -0.329 0.000 1.015 486 V CB -0.553 30.817 31.823 -0.756 0.000 0.642 486 V HN 0.284 nan 8.190 nan 0.000 0.446 487 C N 0.245 119.431 119.300 -0.191 0.000 2.410 487 C HA -0.073 4.387 4.460 0.000 0.000 0.281 487 C C 2.964 177.887 174.990 -0.111 0.000 1.318 487 C CA 0.736 59.684 59.018 -0.117 0.000 1.776 487 C CB -1.512 26.183 27.740 -0.075 0.000 1.942 487 C HN 0.645 nan 8.230 nan 0.000 0.508 488 A N 0.667 123.423 122.820 -0.107 0.000 1.898 488 A HA 0.224 4.544 4.320 0.000 0.000 0.214 488 A C 2.414 179.946 177.584 -0.088 0.000 1.183 488 A CA 1.641 53.625 52.037 -0.087 0.000 0.622 488 A CB -1.153 17.803 19.000 -0.072 0.000 0.824 488 A HN 0.488 nan 8.150 nan 0.000 0.444 489 G N 0.214 108.955 108.800 -0.099 0.000 2.421 489 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 489 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 489 G C 1.554 176.395 174.900 -0.098 0.000 1.171 489 G CA 1.098 46.144 45.100 -0.090 0.000 0.775 489 G HN 0.411 nan 8.290 nan 0.000 0.543 490 L N 0.762 121.909 121.223 -0.126 0.000 2.012 490 L HA -0.117 4.223 4.340 0.000 0.000 0.210 490 L C 3.430 180.218 176.870 -0.136 0.000 1.073 490 L CA 1.158 55.916 54.840 -0.138 0.000 0.748 490 L CB -0.545 41.424 42.059 -0.150 0.000 0.891 490 L HN 0.306 nan 8.230 nan 0.000 0.431 491 A N -0.612 122.137 122.820 -0.117 0.000 1.940 491 A HA -0.190 4.130 4.320 0.000 0.000 0.219 491 A C 2.269 179.800 177.584 -0.088 0.000 1.176 491 A CA 1.591 53.566 52.037 -0.104 0.000 0.631 491 A CB -0.273 18.673 19.000 -0.090 0.000 0.814 491 A HN 0.381 nan 8.150 nan 0.000 0.446 492 E N -0.768 119.386 120.200 -0.077 0.000 2.042 492 E HA -0.110 4.240 4.350 0.000 0.000 0.189 492 E C 2.034 178.598 176.600 -0.059 0.000 0.974 492 E CA 1.052 57.416 56.400 -0.061 0.000 0.806 492 E CB -0.418 29.252 29.700 -0.050 0.000 0.769 492 E HN 0.809 nan 8.360 nan 0.000 0.451 493 E N 0.654 120.816 120.200 -0.062 0.000 2.058 493 E HA -0.134 4.216 4.350 0.000 0.000 0.194 493 E C 1.460 178.023 176.600 -0.062 0.000 0.997 493 E CA 0.854 57.223 56.400 -0.053 0.000 0.801 493 E CB 0.068 29.740 29.700 -0.047 0.000 0.746 493 E HN 0.102 nan 8.360 nan 0.000 0.450 494 L N 1.510 122.674 121.223 -0.098 0.000 2.791 494 L HA 0.185 4.525 4.340 0.000 0.000 0.239 494 L C 0.445 177.248 176.870 -0.111 0.000 1.203 494 L CA -0.572 54.195 54.840 -0.121 0.000 1.002 494 L CB 0.261 42.187 42.059 -0.222 0.000 1.295 494 L HN 0.011 nan 8.230 nan 0.000 0.504 495 S N 0.894 116.544 115.700 -0.084 0.000 2.560 495 S HA 0.365 4.835 4.470 0.000 0.000 0.284 495 S C -0.225 174.339 174.600 -0.060 0.000 1.327 495 S CA -0.325 57.831 58.200 -0.073 0.000 1.055 495 S CB 0.723 63.889 63.200 -0.058 0.000 0.868 495 S HN 0.217 nan 8.310 nan 0.000 0.506 496 L N 2.994 124.182 121.223 -0.058 0.000 2.307 496 L HA 0.438 4.778 4.340 0.000 0.000 0.284 496 L C 0.685 177.534 176.870 -0.035 0.000 1.023 496 L CA -0.769 54.044 54.840 -0.045 0.000 0.810 496 L CB 1.822 43.852 42.059 -0.048 0.000 1.231 496 L HN 0.942 nan 8.230 nan 0.000 0.423 497 S N 2.325 118.008 115.700 -0.029 0.000 2.572 497 S HA 0.204 4.674 4.470 0.000 0.000 0.279 497 S C -1.527 173.059 174.600 -0.022 0.000 1.341 497 S CA -0.975 57.211 58.200 -0.024 0.000 1.043 497 S CB 0.680 63.867 63.200 -0.021 0.000 0.887 497 S HN 0.539 nan 8.310 nan 0.000 0.516 498 P HA -0.103 nan 4.420 nan 0.000 0.221 498 P C 0.143 177.433 177.300 -0.015 0.000 1.145 498 P CA 1.304 64.394 63.100 -0.017 0.000 0.795 498 P CB -0.405 31.285 31.700 -0.016 0.000 0.775 499 D N -1.001 119.390 120.400 -0.016 0.000 2.358 499 D HA 0.274 4.914 4.640 0.000 0.000 0.224 499 D C 0.470 176.758 176.300 -0.019 0.000 1.123 499 D CA -0.481 53.510 54.000 -0.016 0.000 0.833 499 D CB -0.462 40.329 40.800 -0.016 0.000 0.946 499 D HN 0.051 nan 8.370 nan 0.000 0.505 500 A N 2.083 124.892 122.820 -0.019 0.000 2.524 500 A HA 0.320 4.640 4.320 0.000 0.000 0.250 500 A C -1.844 175.728 177.584 -0.020 0.000 1.078 500 A CA -1.149 50.875 52.037 -0.022 0.000 0.761 500 A CB -0.103 18.884 19.000 -0.023 0.000 1.012 500 A HN 0.108 nan 8.150 nan 0.000 0.500 501 P HA 0.097 nan 4.420 nan 0.000 0.259 501 P C 1.025 178.316 177.300 -0.014 0.000 1.163 501 P CA 1.729 64.813 63.100 -0.027 0.000 0.760 501 P CB 0.400 32.072 31.700 -0.047 0.000 0.762 502 G N 2.037 110.833 108.800 -0.006 0.000 2.213 502 G HA2 -0.034 3.926 3.960 0.000 0.000 0.226 502 G HA3 -0.034 3.926 3.960 0.000 0.000 0.226 502 G C 0.656 175.566 174.900 0.016 0.000 0.992 502 G CA 0.167 45.271 45.100 0.007 0.000 0.632 502 G HN 0.955 nan 8.290 nan 0.000 0.511 503 G N 0.084 108.889 108.800 0.009 0.000 2.574 503 G HA2 -0.060 3.900 3.960 0.000 0.000 0.282 503 G HA3 -0.060 3.900 3.960 0.000 0.000 0.282 503 G C 0.833 175.754 174.900 0.035 0.000 1.257 503 G CA 1.090 46.199 45.100 0.015 0.000 0.956 503 G HN 1.765 nan 8.290 nan 0.000 0.560 504 M N -0.792 118.839 119.600 0.051 0.000 2.333 504 M HA -0.210 4.270 4.480 0.000 0.000 0.199 504 M C 1.476 177.834 176.300 0.098 0.000 0.376 504 M CA 0.617 55.981 55.300 0.106 0.000 0.440 504 M CB -1.308 31.412 32.600 0.201 0.000 1.506 504 M HN 0.512 nan 8.290 nan 0.000 0.889 505 I N -0.080 120.515 120.570 0.042 0.000 2.163 505 I HA -0.258 3.912 4.170 0.000 0.000 0.243 505 I C 2.281 178.400 176.117 0.004 0.000 1.085 505 I CA 2.158 63.463 61.300 0.008 0.000 1.347 505 I CB -0.922 37.074 38.000 -0.007 0.000 1.044 505 I HN 0.533 nan 8.210 nan 0.000 0.408 506 E N 0.225 120.442 120.200 0.028 0.000 2.047 506 E HA -0.248 4.102 4.350 0.000 0.000 0.191 506 E C 2.253 178.892 176.600 0.065 0.000 0.987 506 E CA 1.025 57.440 56.400 0.026 0.000 0.799 506 E CB -0.167 29.549 29.700 0.027 0.000 0.752 506 E HN 0.294 nan 8.360 nan 0.000 0.449 507 F N 1.967 121.877 119.950 -0.067 0.000 2.046 507 F HA -0.206 4.321 4.527 0.000 0.000 0.297 507 F C 2.265 178.003 175.800 -0.103 0.000 1.123 507 F CA 1.719 59.673 58.000 -0.077 0.000 1.199 507 F CB -0.310 38.655 39.000 -0.058 0.000 0.972 507 F HN -0.115 nan 8.300 nan 0.000 0.474 508 R N -0.191 120.187 120.500 -0.203 0.000 2.083 508 R HA -0.187 4.153 4.340 0.000 0.000 0.237 508 R C 2.513 178.637 176.300 -0.293 0.000 1.137 508 R CA 1.592 57.497 56.100 -0.324 0.000 0.951 508 R CB -0.602 29.601 30.300 -0.161 0.000 0.851 508 R HN 0.291 nan 8.270 nan 0.000 0.434 509 R N 0.229 120.616 120.500 -0.188 0.000 2.096 509 R HA -0.143 4.197 4.340 0.000 0.000 0.240 509 R C 1.939 178.116 176.300 -0.205 0.000 1.139 509 R CA 2.090 58.081 56.100 -0.180 0.000 0.952 509 R CB -0.323 29.906 30.300 -0.118 0.000 0.854 509 R HN 0.170 nan 8.270 nan 0.000 0.436 510 T N 1.416 115.858 114.554 -0.188 0.000 2.833 510 T HA -0.074 4.276 4.350 0.000 0.000 0.269 510 T C 1.778 176.308 174.700 -0.283 0.000 1.054 510 T CA 1.017 63.012 62.100 -0.175 0.000 1.135 510 T CB -0.038 68.776 68.868 -0.091 0.000 0.869 510 T HN 0.182 nan 8.240 nan 0.000 0.466 511 L N 1.185 122.121 121.223 -0.478 0.000 2.056 511 L HA -0.115 4.225 4.340 0.000 0.000 0.207 511 L C 3.107 179.580 176.870 -0.662 0.000 1.078 511 L CA 1.697 56.059 54.840 -0.797 0.000 0.749 511 L CB -1.161 40.251 42.059 -1.080 0.000 0.901 511 L HN 0.448 nan 8.230 nan 0.000 0.433 512 T N -1.530 112.797 114.554 -0.379 0.000 2.737 512 T HA -0.217 4.133 4.350 0.000 0.000 0.269 512 T C 1.726 176.458 174.700 0.053 0.000 1.040 512 T CA 1.384 63.387 62.100 -0.162 0.000 1.142 512 T CB -0.545 68.055 68.868 -0.447 0.000 0.861 512 T HN 0.288 nan 8.240 nan 0.000 0.456 513 L N 0.442 121.644 121.223 -0.035 0.000 2.162 513 L HA 0.117 4.457 4.340 0.000 0.000 0.205 513 L C 3.112 180.074 176.870 0.154 0.000 1.086 513 L CA 0.818 55.706 54.840 0.080 0.000 0.778 513 L CB -0.627 41.420 42.059 -0.020 0.000 0.928 513 L HN 0.241 nan 8.230 nan 0.000 0.446 514 S N -0.004 115.701 115.700 0.009 0.000 2.368 514 S HA -0.056 4.414 4.470 0.000 0.000 0.224 514 S C 1.906 176.589 174.600 0.138 0.000 1.029 514 S CA 1.233 59.468 58.200 0.058 0.000 0.988 514 S CB -0.304 62.843 63.200 -0.087 0.000 0.838 514 S HN 0.279 nan 8.310 nan 0.000 0.462 515 F N 0.231 120.157 119.950 -0.041 0.000 2.134 515 F HA -0.131 4.396 4.527 0.000 0.000 0.299 515 F C 2.190 177.972 175.800 -0.031 0.000 1.097 515 F CA 0.844 58.680 58.000 -0.274 0.000 1.264 515 F CB -0.322 38.657 39.000 -0.035 0.000 1.001 515 F HN 0.203 nan 8.300 nan 0.000 0.479 516 F N 0.383 120.543 119.950 0.350 0.000 2.134 516 F HA -0.266 4.261 4.527 0.000 0.000 0.299 516 F C 2.132 178.195 175.800 0.440 0.000 1.097 516 F CA 1.136 59.393 58.000 0.429 0.000 1.264 516 F CB -0.789 38.429 39.000 0.363 0.000 1.001 516 F HN -0.059 nan 8.300 nan 0.000 0.479 517 F N 1.524 121.547 119.950 0.121 0.000 2.161 517 F HA -0.152 4.375 4.527 0.000 0.000 0.300 517 F C 2.214 178.038 175.800 0.039 0.000 1.089 517 F CA 1.709 59.720 58.000 0.019 0.000 1.282 517 F CB -0.657 38.361 39.000 0.030 0.000 1.010 517 F HN -0.104 nan 8.300 nan 0.000 0.485 518 K N -0.932 119.407 120.400 -0.102 0.000 2.057 518 K HA -0.199 4.121 4.320 0.000 0.000 0.206 518 K C 2.138 178.772 176.600 0.057 0.000 1.050 518 K CA 1.644 57.824 56.287 -0.179 0.000 0.935 518 K CB -0.746 31.521 32.500 -0.388 0.000 0.715 518 K HN 0.311 nan 8.250 nan 0.000 0.439 519 F N 1.204 121.170 119.950 0.027 0.000 2.113 519 F HA -0.247 4.280 4.527 0.000 0.000 0.297 519 F C 2.217 178.037 175.800 0.033 0.000 1.103 519 F CA 1.082 59.154 58.000 0.119 0.000 1.248 519 F CB -0.884 38.218 39.000 0.169 0.000 0.999 519 F HN 0.035 nan 8.300 nan 0.000 0.475 520 Y N 0.983 121.020 120.300 -0.438 0.000 2.002 520 Y HA -0.340 4.210 4.550 0.000 0.000 0.268 520 Y C 2.272 178.105 175.900 -0.111 0.000 1.177 520 Y CA 2.623 60.538 58.100 -0.308 0.000 1.111 520 Y CB -0.873 37.306 38.460 -0.469 0.000 0.952 520 Y HN 0.132 nan 8.280 nan 0.000 0.491 521 L N -0.891 120.216 121.223 -0.193 0.000 2.079 521 L HA -0.265 4.075 4.340 0.000 0.000 0.210 521 L C 2.309 179.043 176.870 -0.227 0.000 1.081 521 L CA 1.908 56.593 54.840 -0.259 0.000 0.752 521 L CB -0.922 40.928 42.059 -0.348 0.000 0.896 521 L HN 0.325 nan 8.230 nan 0.000 0.433 522 T N -0.823 113.628 114.554 -0.172 0.000 2.812 522 T HA -0.108 4.242 4.350 0.000 0.000 0.264 522 T C 2.040 176.571 174.700 -0.281 0.000 1.042 522 T CA 0.970 62.989 62.100 -0.134 0.000 1.140 522 T CB -0.134 68.750 68.868 0.027 0.000 0.870 522 T HN 0.037 nan 8.240 nan 0.000 0.445 523 V N 1.713 121.378 119.914 -0.416 0.000 2.332 523 V HA -0.155 3.965 4.120 0.000 0.000 0.248 523 V C 2.463 178.186 176.094 -0.618 0.000 1.055 523 V CA 1.511 63.415 62.300 -0.660 0.000 1.038 523 V CB -0.665 30.599 31.823 -0.931 0.000 0.651 523 V HN 0.438 nan 8.190 nan 0.000 0.450 524 L N -0.615 120.356 121.223 -0.420 0.000 2.027 524 L HA -0.188 4.152 4.340 0.000 0.000 0.206 524 L C 2.636 179.339 176.870 -0.278 0.000 1.074 524 L CA 1.728 56.376 54.840 -0.320 0.000 0.745 524 L CB -0.607 41.299 42.059 -0.256 0.000 0.898 524 L HN 0.256 nan 8.230 nan 0.000 0.433 525 K N 0.562 120.815 120.400 -0.244 0.000 2.097 525 K HA -0.193 4.127 4.320 0.000 0.000 0.206 525 K C 1.905 178.371 176.600 -0.223 0.000 1.049 525 K CA 1.338 57.514 56.287 -0.185 0.000 0.933 525 K CB 0.078 32.498 32.500 -0.133 0.000 0.717 525 K HN 0.237 nan 8.250 nan 0.000 0.442 526 K N 0.259 120.441 120.400 -0.363 0.000 2.504 526 K HA -0.003 4.317 4.320 0.000 0.000 0.195 526 K C 1.433 177.726 176.600 -0.512 0.000 1.036 526 K CA 0.391 56.392 56.287 -0.475 0.000 0.984 526 K CB 0.230 32.239 32.500 -0.817 0.000 0.788 526 K HN 0.151 nan 8.250 nan 0.000 0.488 527 L N -0.544 120.426 121.223 -0.421 0.000 2.664 527 L HA 0.158 4.498 4.340 0.000 0.000 0.233 527 L C 1.255 178.037 176.870 -0.147 0.000 1.113 527 L CA -0.520 54.161 54.840 -0.264 0.000 0.896 527 L CB 0.359 42.221 42.059 -0.328 0.000 1.163 527 L HN 0.077 nan 8.230 nan 0.000 0.497 528 G N 0.000 108.718 108.800 -0.136 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925