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 2rak_1_A DATA FIRST_RESID 214 DATA SEQUENCE PGTEQYLLAK QLAKPKEKIP IIVGDYGPMW VYPTSTFDCV VADPRKGSKM DATA SEQUENCE YGLKSYIEYQ LTPTNTNRSV NHRYKHFDWL YERLLVKFGS AIPIPSLPDK DATA SEQUENCE QVTGRFEEEF IKMRMERLQA WMTRMCRHPV ISESEVFQQF LNFRDEKEWK DATA SEQUENCE TGKRKAERDE LAGVMIFSTM EPEAPDLDLV EIEQKCEAVG KFTKAMDDGV DATA SEQUENCE KELLTVGQEH WKRCTGPLPK EYQKIGKALQ SLATVFSSSG YQGETDLNDA DATA SEQUENCE ITEAGKTYEE IASLVAEQPK KDLHFLMECN HEYKGFLGCF PDIIGTHKGA DATA SEQUENCE IEKVKESDKL VATSKITLQD KQNMVKRVSI MSYALQAEMN HFHSNRIYDY DATA SEQUENCE NSVIRLYLEQ QVQFYETIAE KLRQALSRFP VM 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 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P C 0.000 177.318 177.300 0.030 0.000 1.155 214 P CA 0.000 63.120 63.100 0.033 0.000 0.800 214 P CB 0.000 31.726 31.700 0.043 0.000 0.726 215 G N 0.130 108.955 108.800 0.041 0.000 4.490 215 G HA2 0.201 4.166 3.960 0.008 0.000 0.233 215 G HA3 0.201 4.166 3.960 0.008 0.000 0.233 215 G C 0.854 175.791 174.900 0.061 0.000 1.027 215 G CA 1.242 46.366 45.100 0.041 0.000 0.829 215 G HN 0.657 nan 8.290 nan 0.000 0.343 216 T N -1.145 113.452 114.554 0.071 0.000 2.795 216 T HA -0.280 4.074 4.350 0.008 0.000 0.266 216 T C 1.668 176.423 174.700 0.091 0.000 1.056 216 T CA 2.005 64.165 62.100 0.100 0.000 1.141 216 T CB -0.210 68.702 68.868 0.073 0.000 0.840 216 T HN 0.429 nan 8.240 nan 0.000 0.493 217 E N 1.487 121.719 120.200 0.053 0.000 2.130 217 E HA -0.290 4.065 4.350 0.008 0.000 0.196 217 E C 2.509 179.128 176.600 0.031 0.000 0.998 217 E CA 1.648 58.066 56.400 0.030 0.000 0.806 217 E CB -0.207 29.505 29.700 0.020 0.000 0.738 217 E HN 0.954 nan 8.360 nan 0.000 0.459 218 Q N -0.703 119.131 119.800 0.056 0.000 2.046 218 Q HA -0.234 4.111 4.340 0.008 0.000 0.200 218 Q C 2.139 178.192 176.000 0.088 0.000 0.975 218 Q CA 1.525 57.365 55.803 0.060 0.000 0.836 218 Q CB -0.688 28.089 28.738 0.066 0.000 0.896 218 Q HN 0.417 nan 8.270 nan 0.000 0.428 219 Y N 1.786 122.096 120.300 0.017 0.000 2.184 219 Y HA -0.009 4.546 4.550 0.008 0.000 0.290 219 Y C 1.925 177.831 175.900 0.010 0.000 1.129 219 Y CA 1.168 59.284 58.100 0.027 0.000 1.144 219 Y CB -0.146 38.348 38.460 0.057 0.000 0.995 219 Y HN 0.026 nan 8.280 nan 0.000 0.513 220 L N -0.141 120.951 121.223 -0.219 0.000 2.275 220 L HA -0.116 4.229 4.340 0.008 0.000 0.215 220 L C 1.543 178.282 176.870 -0.219 0.000 1.119 220 L CA 0.813 55.465 54.840 -0.313 0.000 0.790 220 L CB -0.242 41.757 42.059 -0.100 0.000 0.919 220 L HN 0.277 nan 8.230 nan 0.000 0.443 221 L N -0.210 120.934 121.223 -0.132 0.000 2.857 221 L HA 0.304 4.649 4.340 0.008 0.000 0.249 221 L C 1.034 177.858 176.870 -0.078 0.000 1.172 221 L CA -0.530 54.257 54.840 -0.089 0.000 0.980 221 L CB 0.223 42.254 42.059 -0.046 0.000 1.299 221 L HN 0.037 nan 8.230 nan 0.000 0.535 222 A N 0.996 123.754 122.820 -0.103 0.000 2.594 222 A HA -0.081 4.244 4.320 0.008 0.000 0.291 222 A C 1.642 179.189 177.584 -0.061 0.000 1.374 222 A CA 0.429 52.429 52.037 -0.061 0.000 1.025 222 A CB -0.205 18.763 19.000 -0.055 0.000 1.072 222 A HN 0.372 nan 8.150 nan 0.000 0.555 223 K N 1.787 122.163 120.400 -0.041 0.000 2.057 223 K HA -0.151 4.174 4.320 0.008 0.000 0.207 223 K C 0.439 177.023 176.600 -0.026 0.000 1.049 223 K CA 1.338 57.604 56.287 -0.034 0.000 0.931 223 K CB -0.026 32.460 32.500 -0.024 0.000 0.714 223 K HN 0.834 nan 8.250 nan 0.000 0.440 224 Q N 2.402 122.191 119.800 -0.018 0.000 2.441 224 Q HA 0.175 4.520 4.340 0.008 0.000 0.234 224 Q C -0.431 175.566 176.000 -0.005 0.000 1.078 224 Q CA -0.481 55.316 55.803 -0.009 0.000 0.907 224 Q CB 0.900 29.635 28.738 -0.005 0.000 1.269 224 Q HN 0.319 nan 8.270 nan 0.000 0.502 225 L N -0.214 121.006 121.223 -0.006 0.000 2.483 225 L HA 0.497 4.842 4.340 0.008 0.000 0.275 225 L C -0.153 176.726 176.870 0.015 0.000 1.220 225 L CA -0.379 54.464 54.840 0.004 0.000 0.833 225 L CB 0.524 42.585 42.059 0.003 0.000 1.102 225 L HN 0.481 nan 8.230 nan 0.000 0.490 226 A N 3.374 126.211 122.820 0.028 0.000 2.252 226 A HA 0.508 4.833 4.320 0.008 0.000 0.305 226 A C 0.183 177.781 177.584 0.023 0.000 1.097 226 A CA -0.731 51.322 52.037 0.026 0.000 0.849 226 A CB 0.642 19.663 19.000 0.035 0.000 1.142 226 A HN 0.887 nan 8.150 nan 0.000 0.499 227 K N 1.058 121.468 120.400 0.017 0.000 3.167 227 K HA 0.257 4.582 4.320 0.008 0.000 0.208 227 K C -2.458 174.150 176.600 0.015 0.000 1.159 227 K CA -0.852 55.444 56.287 0.015 0.000 1.018 227 K CB 0.414 32.921 32.500 0.010 0.000 0.927 227 K HN 0.622 nan 8.250 nan 0.000 0.476 228 P HA 0.304 nan 4.420 nan 0.000 0.293 228 P C -0.659 176.652 177.300 0.018 0.000 1.291 228 P CA -0.667 62.442 63.100 0.014 0.000 0.867 228 P CB 1.584 33.291 31.700 0.011 0.000 1.074 229 K N 0.912 121.322 120.400 0.016 0.000 2.699 229 K HA 0.161 4.486 4.320 0.008 0.000 0.210 229 K C -0.260 176.352 176.600 0.020 0.000 1.076 229 K CA -0.140 56.159 56.287 0.019 0.000 1.109 229 K CB 0.638 33.148 32.500 0.017 0.000 0.862 229 K HN 0.487 nan 8.250 nan 0.000 0.470 230 E N 2.001 122.213 120.200 0.019 0.000 2.217 230 E HA 0.048 4.403 4.350 0.008 0.000 0.279 230 E C -0.695 175.920 176.600 0.025 0.000 1.068 230 E CA 0.129 56.542 56.400 0.021 0.000 0.882 230 E CB 0.612 30.321 29.700 0.015 0.000 1.039 230 E HN -0.004 nan 8.360 nan 0.000 0.418 231 K N 3.737 124.151 120.400 0.023 0.000 2.316 231 K HA 0.244 4.569 4.320 0.008 0.000 0.289 231 K C -0.311 176.298 176.600 0.014 0.000 1.070 231 K CA -0.118 56.183 56.287 0.024 0.000 0.928 231 K CB 0.672 33.185 32.500 0.022 0.000 1.039 231 K HN 0.371 nan 8.250 nan 0.000 0.480 232 I N 6.066 126.655 120.570 0.032 0.000 2.649 232 I HA 0.187 4.362 4.170 0.008 0.000 0.275 232 I C -2.519 173.668 176.117 0.116 0.000 1.153 232 I CA -2.238 59.081 61.300 0.031 0.000 1.069 232 I CB 1.091 39.096 38.000 0.010 0.000 1.227 232 I HN 0.406 nan 8.210 nan 0.000 0.505 233 P HA 0.590 nan 4.420 nan 0.000 0.290 233 P C -0.698 176.733 177.300 0.218 0.000 1.283 233 P CA -0.540 62.643 63.100 0.137 0.000 0.869 233 P CB 2.492 34.243 31.700 0.085 0.000 1.100 234 I N 3.233 123.884 120.570 0.136 0.000 2.447 234 I HA 0.415 4.590 4.170 0.008 0.000 0.287 234 I C 0.562 176.685 176.117 0.010 0.000 1.023 234 I CA -1.010 60.341 61.300 0.085 0.000 1.083 234 I CB 1.786 39.802 38.000 0.027 0.000 1.245 234 I HN 0.303 nan 8.210 nan 0.000 0.434 235 I N 4.286 124.875 120.570 0.032 0.000 2.982 235 I HA 0.771 4.946 4.170 0.008 0.000 0.312 235 I C -0.742 175.394 176.117 0.032 0.000 1.041 235 I CA -0.799 60.514 61.300 0.022 0.000 1.053 235 I CB 1.985 40.011 38.000 0.044 0.000 1.248 235 I HN 0.168 nan 8.210 nan 0.000 0.471 236 V N 1.224 121.161 119.914 0.038 0.000 3.093 236 V HA 0.946 5.071 4.120 0.008 0.000 0.320 236 V C 0.595 176.718 176.094 0.048 0.000 1.093 236 V CA 0.052 62.389 62.300 0.061 0.000 1.016 236 V CB 1.212 33.081 31.823 0.077 0.000 1.096 236 V HN 1.143 nan 8.190 nan 0.000 0.452 237 G N -0.541 108.292 108.800 0.056 0.000 2.634 237 G HA2 0.348 4.313 3.960 0.008 0.000 0.309 237 G HA3 0.348 4.313 3.960 0.008 0.000 0.309 237 G C -0.386 174.558 174.900 0.073 0.000 1.299 237 G CA -0.117 45.007 45.100 0.040 0.000 0.798 237 G HN 0.483 nan 8.290 nan 0.000 0.490 238 D N -0.600 119.849 120.400 0.082 0.000 2.117 238 D HA -0.066 4.579 4.640 0.008 0.000 0.198 238 D C 1.600 178.077 176.300 0.295 0.000 0.982 238 D CA 1.314 55.413 54.000 0.166 0.000 0.828 238 D CB 0.070 40.980 40.800 0.183 0.000 0.967 238 D HN 0.257 nan 8.370 nan 0.000 0.464 239 Y N 0.782 121.081 120.300 -0.003 0.000 2.578 239 Y HA 0.282 4.837 4.550 0.008 0.000 0.297 239 Y C 1.838 177.738 175.900 -0.000 0.000 1.176 239 Y CA 0.176 58.273 58.100 -0.006 0.000 1.315 239 Y CB -0.276 38.181 38.460 -0.006 0.000 1.031 239 Y HN -0.003 nan 8.280 nan 0.000 0.524 240 G N -0.123 108.776 108.800 0.166 0.000 2.526 240 G HA2 -0.149 3.816 3.960 0.008 0.000 0.250 240 G HA3 -0.149 3.816 3.960 0.008 0.000 0.250 240 G C -2.769 172.182 174.900 0.085 0.000 1.289 240 G CA -1.024 44.136 45.100 0.100 0.000 0.947 240 G HN -0.065 nan 8.290 nan 0.000 0.517 241 P HA 0.364 nan 4.420 nan 0.000 0.266 241 P C 0.107 177.391 177.300 -0.027 0.000 1.193 241 P CA 0.946 64.079 63.100 0.055 0.000 0.770 241 P CB 0.436 32.208 31.700 0.120 0.000 0.836 242 M N -0.802 118.757 119.600 -0.069 0.000 2.732 242 M HA 0.468 4.953 4.480 0.008 0.000 0.272 242 M C -1.282 174.974 176.300 -0.073 0.000 1.203 242 M CA -1.006 54.244 55.300 -0.082 0.000 0.841 242 M CB 1.461 34.125 32.600 0.106 0.000 1.685 242 M HN 0.119 nan 8.290 nan 0.000 0.492 243 W N 0.333 121.701 121.300 0.114 0.000 2.030 243 W HA 0.558 5.222 4.660 0.008 0.000 0.360 243 W C -0.146 176.362 176.519 -0.019 0.000 1.370 243 W CA -0.887 56.408 57.345 -0.082 0.000 1.433 243 W CB 0.491 29.707 29.460 -0.407 0.000 1.204 243 W HN 0.337 nan 8.180 nan 0.000 0.649 244 V N 2.364 122.399 119.914 0.201 0.000 2.334 244 V HA 0.081 4.206 4.120 0.008 0.000 0.267 244 V C -0.723 175.407 176.094 0.058 0.000 1.040 244 V CA -0.860 61.535 62.300 0.158 0.000 0.866 244 V CB -0.928 30.959 31.823 0.107 0.000 1.019 244 V HN 0.236 nan 8.190 nan 0.000 0.468 245 Y N 6.999 127.336 120.300 0.061 0.000 2.377 245 Y HA 0.346 4.900 4.550 0.008 0.000 0.330 245 Y C -1.001 174.915 175.900 0.027 0.000 1.108 245 Y CA -2.537 55.580 58.100 0.028 0.000 1.308 245 Y CB 0.116 38.590 38.460 0.022 0.000 1.216 245 Y HN 0.490 nan 8.280 nan 0.000 0.518 246 P HA 0.017 nan 4.420 nan 0.000 0.270 246 P C 0.418 177.787 177.300 0.115 0.000 1.223 246 P CA -0.061 63.101 63.100 0.104 0.000 0.785 246 P CB 1.195 32.956 31.700 0.102 0.000 0.923 247 T N -2.669 111.938 114.554 0.090 0.000 2.978 247 T HA -0.027 4.328 4.350 0.008 0.000 0.262 247 T C 1.114 175.860 174.700 0.077 0.000 1.063 247 T CA 0.569 62.714 62.100 0.074 0.000 1.140 247 T CB -0.631 68.270 68.868 0.056 0.000 0.886 247 T HN 0.528 nan 8.240 nan 0.000 0.470 248 S N 2.550 118.303 115.700 0.089 0.000 3.170 248 S HA 0.376 4.851 4.470 0.008 0.000 0.257 248 S C 0.063 174.758 174.600 0.158 0.000 1.284 248 S CA -0.809 57.451 58.200 0.100 0.000 0.973 248 S CB -0.483 62.765 63.200 0.081 0.000 1.330 248 S HN 0.304 nan 8.310 nan 0.000 0.493 249 T N 3.501 118.140 114.554 0.141 0.000 2.855 249 T HA 0.432 4.787 4.350 0.008 0.000 0.314 249 T C -0.295 174.555 174.700 0.250 0.000 1.077 249 T CA -0.112 62.080 62.100 0.153 0.000 1.095 249 T CB -0.133 68.781 68.868 0.076 0.000 0.987 249 T HN 0.829 nan 8.240 nan 0.000 0.546 250 F N -0.246 119.736 119.950 0.053 0.000 2.635 250 F HA 0.701 5.233 4.527 0.009 0.000 0.314 250 F C -1.305 174.541 175.800 0.078 0.000 1.119 250 F CA -1.239 56.798 58.000 0.062 0.000 1.000 250 F CB 1.354 40.395 39.000 0.068 0.000 1.278 250 F HN 0.444 nan 8.300 nan 0.000 0.446 251 D N 1.686 122.143 120.400 0.096 0.000 2.666 251 D HA 0.701 5.346 4.640 0.008 0.000 0.252 251 D C -1.460 174.960 176.300 0.200 0.000 1.143 251 D CA -0.337 53.671 54.000 0.013 0.000 1.096 251 D CB 2.301 43.122 40.800 0.036 0.000 1.260 251 D HN 0.986 nan 8.370 nan 0.000 0.633 252 C N 0.770 120.173 119.300 0.170 0.000 3.181 252 C HA 0.635 5.100 4.460 0.008 0.000 0.362 252 C C -1.372 173.728 174.990 0.184 0.000 1.125 252 C CA -0.456 58.696 59.018 0.224 0.000 1.265 252 C CB 0.306 28.227 27.740 0.302 0.000 1.632 252 C HN 0.309 nan 8.230 nan 0.000 0.525 253 V N 4.598 124.616 119.914 0.173 0.000 2.713 253 V HA 0.759 4.884 4.120 0.008 0.000 0.307 253 V C -0.317 175.888 176.094 0.184 0.000 1.052 253 V CA -0.380 62.012 62.300 0.153 0.000 0.967 253 V CB 1.871 33.767 31.823 0.122 0.000 1.019 253 V HN 0.762 nan 8.190 nan 0.000 0.459 254 V N 2.891 122.909 119.914 0.175 0.000 2.532 254 V HA 0.886 5.011 4.120 0.008 0.000 0.294 254 V C 0.016 176.220 176.094 0.183 0.000 1.036 254 V CA 0.273 62.696 62.300 0.206 0.000 0.876 254 V CB 0.993 32.928 31.823 0.187 0.000 1.012 254 V HN 1.205 nan 8.190 nan 0.000 0.432 255 A N 2.941 125.882 122.820 0.202 0.000 2.806 255 A HA 0.766 5.091 4.320 0.008 0.000 0.310 255 A C -0.783 176.900 177.584 0.165 0.000 1.169 255 A CA -0.293 51.852 52.037 0.179 0.000 0.621 255 A CB 0.772 19.846 19.000 0.123 0.000 1.412 255 A HN 0.636 nan 8.150 nan 0.000 0.576 256 D N 0.399 120.867 120.400 0.114 0.000 2.956 256 D HA -0.092 4.553 4.640 0.008 0.000 0.240 256 D C -2.250 174.077 176.300 0.046 0.000 1.141 256 D CA 1.144 55.186 54.000 0.071 0.000 0.820 256 D CB -0.993 39.841 40.800 0.055 0.000 0.988 256 D HN 0.368 nan 8.370 nan 0.000 0.417 257 P HA -0.088 nan 4.420 nan 0.000 0.252 257 P C 0.719 177.965 177.300 -0.089 0.000 1.183 257 P CA 0.288 63.334 63.100 -0.091 0.000 0.973 257 P CB 0.344 32.021 31.700 -0.039 0.000 0.990 258 R N 2.729 123.164 120.500 -0.109 0.000 2.697 258 R HA 0.411 4.755 4.340 0.008 0.000 0.262 258 R C 0.501 176.737 176.300 -0.107 0.000 1.255 258 R CA -0.426 55.624 56.100 -0.082 0.000 1.136 258 R CB -0.037 30.226 30.300 -0.061 0.000 1.169 258 R HN 0.293 nan 8.270 nan 0.000 0.594 259 K N -0.416 119.918 120.400 -0.110 0.000 2.601 259 K HA 0.405 4.730 4.320 0.008 0.000 0.249 259 K C -0.800 175.680 176.600 -0.200 0.000 0.966 259 K CA -0.224 55.973 56.287 -0.150 0.000 0.827 259 K CB 1.475 33.898 32.500 -0.128 0.000 1.178 259 K HN 0.715 nan 8.250 nan 0.000 0.437 260 G N 0.906 109.486 108.800 -0.367 0.000 2.521 260 G HA2 0.669 4.634 3.960 0.008 0.000 0.323 260 G HA3 0.669 4.634 3.960 0.008 0.000 0.323 260 G C -1.095 173.525 174.900 -0.466 0.000 1.211 260 G CA -0.702 44.169 45.100 -0.382 0.000 0.979 260 G HN 0.513 nan 8.290 nan 0.000 0.490 261 S N -0.931 114.663 115.700 -0.177 0.000 2.540 261 S HA 0.546 5.021 4.470 0.008 0.000 0.275 261 S C -0.740 173.984 174.600 0.207 0.000 1.123 261 S CA -0.715 57.479 58.200 -0.011 0.000 0.907 261 S CB 2.085 65.280 63.200 -0.008 0.000 1.081 261 S HN 0.585 nan 8.310 nan 0.000 0.476 262 K N 3.057 123.653 120.400 0.326 0.000 2.814 262 K HA 0.264 4.589 4.320 0.008 0.000 0.205 262 K C 0.123 176.827 176.600 0.174 0.000 1.093 262 K CA -0.374 56.098 56.287 0.308 0.000 1.035 262 K CB -0.160 32.624 32.500 0.473 0.000 1.220 262 K HN 0.800 nan 8.250 nan 0.000 0.576 263 M N 1.821 121.430 119.600 0.015 0.000 2.239 263 M HA -0.307 4.178 4.480 0.008 0.000 0.195 263 M C -0.593 175.606 176.300 -0.169 0.000 0.341 263 M CA 1.312 56.551 55.300 -0.101 0.000 0.375 263 M CB -1.648 30.849 32.600 -0.173 0.000 1.117 263 M HN 0.437 nan 8.290 nan 0.000 0.916 264 Y N -0.228 120.113 120.300 0.068 0.000 2.457 264 Y HA 0.416 4.971 4.550 0.009 0.000 0.263 264 Y C 1.813 177.741 175.900 0.047 0.000 1.164 264 Y CA 0.577 58.713 58.100 0.059 0.000 1.274 264 Y CB 0.353 38.857 38.460 0.074 0.000 1.097 264 Y HN 0.599 nan 8.280 nan 0.000 0.523 265 G N 0.745 109.637 108.800 0.152 0.000 3.299 265 G HA2 -0.297 3.668 3.960 0.008 0.000 0.251 265 G HA3 -0.297 3.668 3.960 0.008 0.000 0.251 265 G C -0.474 174.476 174.900 0.084 0.000 1.741 265 G CA -0.106 45.050 45.100 0.094 0.000 1.151 265 G HN 0.074 nan 8.290 nan 0.000 0.561 266 L N 1.559 122.834 121.223 0.086 0.000 2.828 266 L HA 0.840 5.185 4.340 0.008 0.000 0.233 266 L C 0.257 177.195 176.870 0.113 0.000 1.250 266 L CA 0.001 54.880 54.840 0.064 0.000 1.125 266 L CB 0.201 42.283 42.059 0.040 0.000 1.432 266 L HN 0.428 nan 8.230 nan 0.000 0.444 267 K N -0.133 120.359 120.400 0.153 0.000 3.365 267 K HA 0.345 4.670 4.320 0.008 0.000 0.187 267 K C -0.397 176.354 176.600 0.251 0.000 1.062 267 K CA 0.011 56.413 56.287 0.192 0.000 0.882 267 K CB 0.728 33.305 32.500 0.129 0.000 0.750 267 K HN 0.201 nan 8.250 nan 0.000 0.479 268 S N 1.857 117.693 115.700 0.227 0.000 2.416 268 S HA 0.150 4.625 4.470 0.008 0.000 0.287 268 S C -0.481 174.272 174.600 0.255 0.000 1.139 268 S CA -0.596 57.683 58.200 0.131 0.000 1.058 268 S CB -0.163 63.006 63.200 -0.051 0.000 0.967 268 S HN 0.325 nan 8.310 nan 0.000 0.495 269 Y N 2.646 123.075 120.300 0.215 0.000 2.480 269 Y HA 0.406 4.961 4.550 0.008 0.000 0.338 269 Y C 0.356 176.358 175.900 0.170 0.000 1.220 269 Y CA -1.204 56.992 58.100 0.160 0.000 1.430 269 Y CB 0.064 38.580 38.460 0.093 0.000 1.311 269 Y HN 0.319 nan 8.280 nan 0.000 0.575 270 I N 2.538 123.232 120.570 0.207 0.000 2.638 270 I HA 0.150 4.325 4.170 0.008 0.000 0.286 270 I C 0.090 176.216 176.117 0.015 0.000 1.088 270 I CA -0.224 61.108 61.300 0.054 0.000 1.397 270 I CB 1.063 39.075 38.000 0.020 0.000 1.414 270 I HN 0.867 nan 8.210 nan 0.000 0.566 271 E N 4.601 124.702 120.200 -0.166 0.000 2.248 271 E HA 0.440 4.795 4.350 0.008 0.000 0.267 271 E C -1.663 174.798 176.600 -0.231 0.000 0.877 271 E CA -0.502 55.874 56.400 -0.041 0.000 0.759 271 E CB 1.587 31.315 29.700 0.047 0.000 1.182 271 E HN 0.333 nan 8.360 nan 0.000 0.418 272 Y N 1.055 121.515 120.300 0.266 0.000 2.568 272 Y HA 0.318 4.873 4.550 0.008 0.000 0.327 272 Y C 0.112 176.144 175.900 0.220 0.000 1.163 272 Y CA -0.747 57.498 58.100 0.240 0.000 1.219 272 Y CB 1.309 39.941 38.460 0.287 0.000 1.308 272 Y HN 0.412 nan 8.280 nan 0.000 0.503 273 Q N 1.540 121.539 119.800 0.332 0.000 2.333 273 Q HA 0.472 4.817 4.340 0.008 0.000 0.268 273 Q C -2.093 174.050 176.000 0.239 0.000 1.007 273 Q CA -0.908 55.020 55.803 0.209 0.000 0.810 273 Q CB 0.942 29.748 28.738 0.113 0.000 1.264 273 Q HN 0.590 nan 8.270 nan 0.000 0.452 274 L N 3.747 125.105 121.223 0.224 0.000 2.264 274 L HA 0.365 4.710 4.340 0.008 0.000 0.287 274 L C -0.255 176.695 176.870 0.134 0.000 1.039 274 L CA -0.039 54.945 54.840 0.241 0.000 0.829 274 L CB 1.464 43.720 42.059 0.328 0.000 1.211 274 L HN 0.523 nan 8.230 nan 0.000 0.427 275 T N 3.736 118.370 114.554 0.133 0.000 2.910 275 T HA 0.416 4.771 4.350 0.008 0.000 0.323 275 T C -2.338 172.431 174.700 0.115 0.000 1.091 275 T CA -1.387 60.767 62.100 0.089 0.000 0.960 275 T CB 0.757 69.671 68.868 0.075 0.000 1.024 275 T HN 0.207 nan 8.240 nan 0.000 0.509 276 P HA 0.225 nan 4.420 nan 0.000 0.271 276 P C 0.784 178.159 177.300 0.126 0.000 1.244 276 P CA -0.266 62.925 63.100 0.151 0.000 0.793 276 P CB 0.567 32.319 31.700 0.086 0.000 0.984 277 T N -0.962 113.699 114.554 0.179 0.000 3.023 277 T HA -0.032 4.323 4.350 0.008 0.000 0.249 277 T C 1.404 176.158 174.700 0.089 0.000 1.050 277 T CA 0.360 62.541 62.100 0.135 0.000 1.088 277 T CB -0.559 68.411 68.868 0.170 0.000 0.946 277 T HN 0.532 nan 8.240 nan 0.000 0.480 278 N N 1.814 120.550 118.700 0.060 0.000 2.364 278 N HA -0.081 4.664 4.740 0.008 0.000 0.183 278 N C 0.908 176.383 175.510 -0.060 0.000 1.022 278 N CA 1.432 54.448 53.050 -0.056 0.000 0.883 278 N CB -0.483 37.810 38.487 -0.323 0.000 0.965 278 N HN 0.334 nan 8.380 nan 0.000 0.438 279 T N -1.707 112.821 114.554 -0.044 0.000 3.252 279 T HA 0.199 4.554 4.350 0.008 0.000 0.295 279 T C -0.084 174.600 174.700 -0.026 0.000 0.897 279 T CA -0.348 61.726 62.100 -0.043 0.000 0.905 279 T CB 0.240 69.068 68.868 -0.067 0.000 1.202 279 T HN 0.077 nan 8.240 nan 0.000 0.592 280 N N 1.242 119.938 118.700 -0.007 0.000 2.857 280 N HA -0.170 4.575 4.740 0.008 0.000 0.242 280 N C -0.103 175.394 175.510 -0.021 0.000 0.983 280 N CA 0.987 54.035 53.050 -0.003 0.000 0.934 280 N CB -0.838 37.647 38.487 -0.003 0.000 1.115 280 N HN 0.536 nan 8.380 nan 0.000 0.593 281 R N 1.120 121.595 120.500 -0.041 0.000 2.210 281 R HA 0.358 4.703 4.340 0.008 0.000 0.338 281 R C 0.391 176.640 176.300 -0.085 0.000 1.062 281 R CA -0.050 56.008 56.100 -0.069 0.000 0.902 281 R CB 1.239 31.487 30.300 -0.086 0.000 1.050 281 R HN 0.021 nan 8.270 nan 0.000 0.461 282 S N 1.788 117.435 115.700 -0.088 0.000 2.614 282 S HA 0.527 5.002 4.470 0.008 0.000 0.265 282 S C -0.222 174.264 174.600 -0.191 0.000 1.303 282 S CA -0.500 57.644 58.200 -0.094 0.000 1.000 282 S CB 0.771 63.936 63.200 -0.058 0.000 0.935 282 S HN 0.298 nan 8.310 nan 0.000 0.551 283 V N 2.774 122.574 119.914 -0.190 0.000 3.216 283 V HA 0.515 4.640 4.120 0.008 0.000 0.302 283 V C -1.000 174.953 176.094 -0.236 0.000 1.286 283 V CA -1.188 60.899 62.300 -0.355 0.000 1.048 283 V CB 2.464 33.999 31.823 -0.479 0.000 1.081 283 V HN 0.865 nan 8.190 nan 0.000 0.442 284 N N 1.060 119.560 118.700 -0.334 0.000 2.335 284 N HA 0.665 5.410 4.740 0.008 0.000 0.304 284 N C -1.420 173.896 175.510 -0.324 0.000 1.135 284 N CA -0.577 52.373 53.050 -0.165 0.000 0.817 284 N CB 1.826 40.256 38.487 -0.095 0.000 1.294 284 N HN 0.736 nan 8.380 nan 0.000 0.497 285 H N 0.196 119.359 119.070 0.156 0.000 3.137 285 H HA 0.168 4.729 4.556 0.008 0.000 0.336 285 H C -0.402 175.170 175.328 0.406 0.000 1.055 285 H CA -0.511 55.648 56.048 0.186 0.000 1.349 285 H CB 1.899 31.602 29.762 -0.097 0.000 1.939 285 H HN 0.600 nan 8.280 nan 0.000 0.487 286 R N 1.354 122.039 120.500 0.308 0.000 2.577 286 R HA 0.133 4.477 4.340 0.008 0.000 0.269 286 R C 0.540 177.168 176.300 0.548 0.000 1.084 286 R CA -0.548 55.775 56.100 0.372 0.000 1.163 286 R CB 0.940 31.290 30.300 0.084 0.000 1.100 286 R HN 0.561 nan 8.270 nan 0.000 0.547 287 Y N 1.164 121.784 120.300 0.533 0.000 2.151 287 Y HA -0.306 4.249 4.550 0.009 0.000 0.284 287 Y C 2.385 178.508 175.900 0.371 0.000 1.166 287 Y CA 2.421 60.791 58.100 0.451 0.000 1.163 287 Y CB -0.064 38.548 38.460 0.253 0.000 0.974 287 Y HN 0.796 nan 8.280 nan 0.000 0.511 288 K N -0.831 119.783 120.400 0.357 0.000 2.228 288 K HA -0.277 4.048 4.320 0.008 0.000 0.205 288 K C 1.628 178.426 176.600 0.329 0.000 1.045 288 K CA 2.173 58.623 56.287 0.272 0.000 0.931 288 K CB -0.446 32.148 32.500 0.157 0.000 0.727 288 K HN 0.645 nan 8.250 nan 0.000 0.458 289 H N -1.759 117.466 119.070 0.257 0.000 2.436 289 H HA -0.029 4.532 4.556 0.008 0.000 0.294 289 H C 1.617 177.058 175.328 0.189 0.000 1.048 289 H CA 0.957 57.175 56.048 0.283 0.000 1.353 289 H CB 0.102 29.981 29.762 0.194 0.000 1.414 289 H HN 0.162 nan 8.280 nan 0.000 0.536 290 F N 0.780 120.800 119.950 0.117 0.000 2.163 290 F HA -0.167 4.366 4.527 0.009 0.000 0.297 290 F C 2.343 177.965 175.800 -0.297 0.000 1.094 290 F CA 1.142 59.000 58.000 -0.238 0.000 1.290 290 F CB -0.140 38.528 39.000 -0.555 0.000 1.017 290 F HN 0.116 nan 8.300 nan 0.000 0.483 291 D N -0.711 119.634 120.400 -0.091 0.000 2.123 291 D HA -0.270 4.375 4.640 0.008 0.000 0.196 291 D C 2.034 178.428 176.300 0.156 0.000 0.992 291 D CA 1.273 55.286 54.000 0.022 0.000 0.833 291 D CB -0.423 40.447 40.800 0.117 0.000 0.954 291 D HN 0.365 nan 8.370 nan 0.000 0.455 292 W N 0.527 121.871 121.300 0.074 0.000 2.355 292 W HA -0.169 4.496 4.660 0.008 0.000 0.309 292 W C 2.108 178.644 176.519 0.028 0.000 1.206 292 W CA 1.270 58.662 57.345 0.078 0.000 1.284 292 W CB -0.686 28.868 29.460 0.156 0.000 1.145 292 W HN 0.093 nan 8.180 nan 0.000 0.502 293 L N 0.291 121.609 121.223 0.158 0.000 2.042 293 L HA -0.221 4.124 4.340 0.008 0.000 0.210 293 L C 2.465 179.291 176.870 -0.072 0.000 1.076 293 L CA 2.319 57.095 54.840 -0.106 0.000 0.749 293 L CB -1.701 40.083 42.059 -0.459 0.000 0.893 293 L HN 0.280 nan 8.230 nan 0.000 0.432 294 Y N 0.928 121.166 120.300 -0.103 0.000 2.070 294 Y HA -0.288 4.268 4.550 0.009 0.000 0.280 294 Y C 2.389 178.235 175.900 -0.090 0.000 1.148 294 Y CA 2.289 60.385 58.100 -0.006 0.000 1.125 294 Y CB -0.621 37.769 38.460 -0.117 0.000 0.975 294 Y HN 0.406 nan 8.280 nan 0.000 0.492 295 E N -0.397 119.557 120.200 -0.410 0.000 2.097 295 E HA -0.250 4.105 4.350 0.008 0.000 0.196 295 E C 2.298 178.603 176.600 -0.492 0.000 1.000 295 E CA 1.173 57.258 56.400 -0.525 0.000 0.804 295 E CB -0.129 29.352 29.700 -0.365 0.000 0.740 295 E HN 0.311 nan 8.360 nan 0.000 0.454 296 R N 0.644 120.809 120.500 -0.559 0.000 2.070 296 R HA -0.093 4.252 4.340 0.008 0.000 0.233 296 R C 2.507 178.606 176.300 -0.334 0.000 1.137 296 R CA 1.006 56.792 56.100 -0.523 0.000 0.945 296 R CB -0.978 28.899 30.300 -0.706 0.000 0.845 296 R HN 0.260 nan 8.270 nan 0.000 0.430 297 L N 0.615 121.719 121.223 -0.199 0.000 2.079 297 L HA -0.214 4.131 4.340 0.008 0.000 0.210 297 L C 2.477 179.305 176.870 -0.071 0.000 1.081 297 L CA 0.788 55.622 54.840 -0.010 0.000 0.752 297 L CB -0.467 41.631 42.059 0.065 0.000 0.896 297 L HN 0.114 nan 8.230 nan 0.000 0.433 298 L N -0.683 120.394 121.223 -0.243 0.000 2.005 298 L HA -0.155 4.190 4.340 0.008 0.000 0.207 298 L C 2.382 179.106 176.870 -0.243 0.000 1.072 298 L CA 1.599 56.273 54.840 -0.277 0.000 0.744 298 L CB -0.329 41.422 42.059 -0.514 0.000 0.895 298 L HN -0.081 nan 8.230 nan 0.000 0.433 299 V N -0.269 119.472 119.914 -0.288 0.000 2.343 299 V HA -0.301 3.824 4.120 0.008 0.000 0.247 299 V C 2.599 178.512 176.094 -0.302 0.000 1.051 299 V CA 2.126 64.268 62.300 -0.263 0.000 1.036 299 V CB -0.733 30.929 31.823 -0.269 0.000 0.654 299 V HN 0.486 nan 8.190 nan 0.000 0.451 300 K N -0.347 119.809 120.400 -0.407 0.000 2.007 300 K HA -0.089 4.236 4.320 0.008 0.000 0.206 300 K C 1.795 177.963 176.600 -0.720 0.000 1.047 300 K CA 1.865 57.752 56.287 -0.666 0.000 0.937 300 K CB -0.106 31.766 32.500 -1.047 0.000 0.718 300 K HN 0.484 nan 8.250 nan 0.000 0.438 301 F N -0.715 119.075 119.950 -0.267 0.000 2.704 301 F HA 0.286 4.818 4.527 0.008 0.000 0.304 301 F C 1.894 177.529 175.800 -0.275 0.000 1.094 301 F CA -0.029 57.786 58.000 -0.307 0.000 1.275 301 F CB -0.071 38.719 39.000 -0.350 0.000 1.073 301 F HN 0.111 nan 8.300 nan 0.000 0.586 302 G N 0.059 108.814 108.800 -0.076 0.000 2.626 302 G HA2 -0.296 3.669 3.960 0.008 0.000 0.224 302 G HA3 -0.296 3.669 3.960 0.008 0.000 0.224 302 G C 1.629 176.482 174.900 -0.079 0.000 1.095 302 G CA 1.534 46.577 45.100 -0.095 0.000 0.738 302 G HN 0.361 nan 8.290 nan 0.000 0.600 303 S N -0.319 115.333 115.700 -0.079 0.000 2.593 303 S HA 0.484 4.959 4.470 0.008 0.000 0.217 303 S C 1.747 176.406 174.600 0.098 0.000 0.966 303 S CA 0.616 58.824 58.200 0.013 0.000 0.914 303 S CB 0.306 63.524 63.200 0.031 0.000 0.776 303 S HN 0.702 nan 8.310 nan 0.000 0.523 304 A N 0.250 123.060 122.820 -0.017 0.000 1.999 304 A HA 0.491 4.816 4.320 0.008 0.000 0.190 304 A C 0.220 177.829 177.584 0.040 0.000 1.737 304 A CA -0.113 51.976 52.037 0.087 0.000 1.257 304 A CB 0.580 19.498 19.000 -0.136 0.000 1.401 304 A HN 0.350 nan 8.150 nan 0.000 0.430 305 I N 1.621 122.140 120.570 -0.086 0.000 2.436 305 I HA 0.370 4.545 4.170 0.008 0.000 0.289 305 I C -2.832 173.141 176.117 -0.239 0.000 1.010 305 I CA -2.375 58.823 61.300 -0.171 0.000 1.098 305 I CB 2.289 40.060 38.000 -0.382 0.000 1.266 305 I HN -0.042 nan 8.210 nan 0.000 0.434 306 P HA 0.149 nan 4.420 nan 0.000 0.268 306 P C -0.904 176.302 177.300 -0.157 0.000 1.205 306 P CA 0.024 62.958 63.100 -0.276 0.000 0.771 306 P CB 0.472 31.964 31.700 -0.347 0.000 0.858 307 I N 4.743 125.310 120.570 -0.006 0.000 2.355 307 I HA 0.250 4.425 4.170 0.008 0.000 0.288 307 I C -2.101 174.200 176.117 0.306 0.000 0.999 307 I CA -2.977 58.376 61.300 0.088 0.000 1.163 307 I CB 1.141 39.233 38.000 0.154 0.000 1.316 307 I HN 0.130 nan 8.210 nan 0.000 0.454 308 P HA -0.014 nan 4.420 nan 0.000 0.263 308 P C -0.069 177.520 177.300 0.480 0.000 1.175 308 P CA 0.325 63.676 63.100 0.418 0.000 0.761 308 P CB 0.397 32.205 31.700 0.179 0.000 0.794 309 S N 2.125 117.954 115.700 0.215 0.000 2.565 309 S HA 0.223 4.698 4.470 0.008 0.000 0.276 309 S C 0.302 174.800 174.600 -0.170 0.000 1.326 309 S CA -0.368 57.814 58.200 -0.030 0.000 1.045 309 S CB 0.186 63.362 63.200 -0.040 0.000 0.918 309 S HN 0.292 nan 8.310 nan 0.000 0.505 310 L N 4.912 125.800 121.223 -0.559 0.000 2.334 310 L HA 0.476 4.821 4.340 0.008 0.000 0.277 310 L C -1.841 174.846 176.870 -0.305 0.000 1.075 310 L CA -1.898 52.565 54.840 -0.629 0.000 0.804 310 L CB 0.158 41.708 42.059 -0.849 0.000 1.174 310 L HN 0.424 nan 8.230 nan 0.000 0.438 311 P HA 0.022 nan 4.420 nan 0.000 0.268 311 P C -0.630 176.587 177.300 -0.138 0.000 1.208 311 P CA -0.306 62.696 63.100 -0.163 0.000 0.777 311 P CB 0.479 32.078 31.700 -0.168 0.000 0.875 312 D N 0.697 121.016 120.400 -0.136 0.000 2.319 312 D HA -0.012 4.633 4.640 0.008 0.000 0.235 312 D C 0.384 176.609 176.300 -0.125 0.000 1.304 312 D CA 0.644 54.580 54.000 -0.108 0.000 0.894 312 D CB 0.257 40.998 40.800 -0.098 0.000 1.183 312 D HN 0.246 nan 8.370 nan 0.000 0.472 313 K N 1.727 122.070 120.400 -0.095 0.000 2.432 313 K HA 0.170 4.495 4.320 0.008 0.000 0.226 313 K C 0.059 176.615 176.600 -0.074 0.000 1.057 313 K CA -0.332 55.892 56.287 -0.106 0.000 1.034 313 K CB 0.903 33.360 32.500 -0.072 0.000 1.561 313 K HN 0.365 nan 8.250 nan 0.000 0.492 314 Q N 0.183 119.954 119.800 -0.048 0.000 3.138 314 Q HA -0.065 4.280 4.340 0.008 0.000 0.212 314 Q C 0.963 176.913 176.000 -0.083 0.000 1.175 314 Q CA 0.132 55.913 55.803 -0.036 0.000 1.180 314 Q CB 0.353 29.123 28.738 0.054 0.000 1.378 314 Q HN 0.284 nan 8.270 nan 0.000 0.667 315 V N 1.006 120.873 119.914 -0.078 0.000 3.253 315 V HA -0.154 3.971 4.120 0.008 0.000 0.273 315 V C 0.473 176.481 176.094 -0.143 0.000 1.221 315 V CA 1.424 63.667 62.300 -0.095 0.000 1.249 315 V CB -2.409 29.372 31.823 -0.070 0.000 1.011 315 V HN 0.912 nan 8.190 nan 0.000 0.486 316 T N 0.542 114.984 114.554 -0.187 0.000 3.946 316 T HA -0.193 4.162 4.350 0.008 0.000 0.356 316 T C 0.955 175.484 174.700 -0.285 0.000 0.758 316 T CA 0.895 62.862 62.100 -0.221 0.000 1.911 316 T CB -1.112 67.673 68.868 -0.139 0.000 1.835 316 T HN 0.917 nan 8.240 nan 0.000 0.807 317 G N 0.312 108.846 108.800 -0.442 0.000 4.637 317 G HA2 0.304 4.269 3.960 0.008 0.000 0.308 317 G HA3 0.304 4.269 3.960 0.008 0.000 0.308 317 G C 0.812 175.176 174.900 -0.893 0.000 1.377 317 G CA -0.466 44.350 45.100 -0.472 0.000 1.176 317 G HN 0.456 nan 8.290 nan 0.000 0.601 318 R N -0.028 119.968 120.500 -0.840 0.000 2.316 318 R HA -0.040 4.305 4.340 0.008 0.000 0.232 318 R C 0.117 175.892 176.300 -0.876 0.000 1.137 318 R CA 0.946 56.435 56.100 -1.018 0.000 1.012 318 R CB -0.077 29.704 30.300 -0.866 0.000 0.859 318 R HN 0.506 nan 8.270 nan 0.000 0.474 319 F N -0.706 119.129 119.950 -0.191 0.000 2.815 319 F HA 0.333 4.865 4.527 0.008 0.000 0.335 319 F C 0.212 176.033 175.800 0.034 0.000 1.179 319 F CA -0.599 57.386 58.000 -0.025 0.000 1.204 319 F CB 0.890 39.869 39.000 -0.035 0.000 1.050 319 F HN -0.072 nan 8.300 nan 0.000 0.510 320 E N 0.021 120.367 120.200 0.243 0.000 2.404 320 E HA 0.222 4.577 4.350 0.008 0.000 0.264 320 E C 0.577 177.295 176.600 0.195 0.000 0.946 320 E CA -0.531 55.985 56.400 0.193 0.000 0.806 320 E CB 1.583 31.356 29.700 0.122 0.000 1.334 320 E HN 0.141 nan 8.360 nan 0.000 0.429 321 E N 0.710 120.988 120.200 0.130 0.000 2.063 321 E HA -0.373 3.982 4.350 0.008 0.000 0.221 321 E C 1.625 178.292 176.600 0.112 0.000 1.052 321 E CA 2.506 58.968 56.400 0.105 0.000 0.891 321 E CB -0.200 29.543 29.700 0.072 0.000 0.792 321 E HN 0.543 nan 8.360 nan 0.000 0.482 322 E N 0.625 120.888 120.200 0.104 0.000 2.055 322 E HA -0.292 4.063 4.350 0.008 0.000 0.209 322 E C 2.029 178.697 176.600 0.113 0.000 1.036 322 E CA 1.914 58.370 56.400 0.094 0.000 0.849 322 E CB -0.876 28.879 29.700 0.092 0.000 0.767 322 E HN 0.324 nan 8.360 nan 0.000 0.461 323 F N 1.672 121.632 119.950 0.017 0.000 2.027 323 F HA -0.211 4.320 4.527 0.007 0.000 0.297 323 F C 2.231 178.049 175.800 0.029 0.000 1.129 323 F CA 1.980 59.982 58.000 0.003 0.000 1.195 323 F CB -0.353 38.638 39.000 -0.014 0.000 0.960 323 F HN -0.020 nan 8.300 nan 0.000 0.485 324 I N -0.028 120.541 120.570 -0.001 0.000 2.361 324 I HA -0.307 3.868 4.170 0.008 0.000 0.251 324 I C 2.495 178.594 176.117 -0.030 0.000 1.133 324 I CA 1.501 62.776 61.300 -0.041 0.000 1.413 324 I CB -0.623 37.476 38.000 0.164 0.000 1.073 324 I HN 0.222 nan 8.210 nan 0.000 0.424 325 K N 0.841 121.240 120.400 -0.002 0.000 1.973 325 K HA -0.238 4.087 4.320 0.008 0.000 0.212 325 K C 2.228 178.806 176.600 -0.038 0.000 1.047 325 K CA 1.815 58.106 56.287 0.007 0.000 0.937 325 K CB -0.141 32.372 32.500 0.022 0.000 0.721 325 K HN -0.008 nan 8.250 nan 0.000 0.440 326 M N 1.214 120.772 119.600 -0.069 0.000 2.149 326 M HA -0.155 4.329 4.480 0.008 0.000 0.261 326 M C 2.057 178.274 176.300 -0.139 0.000 1.064 326 M CA 1.568 56.826 55.300 -0.070 0.000 1.102 326 M CB -0.255 32.313 32.600 -0.053 0.000 1.369 326 M HN 0.134 nan 8.290 nan 0.000 0.408 327 R N -0.523 119.808 120.500 -0.281 0.000 2.073 327 R HA -0.169 4.176 4.340 0.008 0.000 0.234 327 R C 2.295 178.433 176.300 -0.271 0.000 1.134 327 R CA 2.065 57.950 56.100 -0.359 0.000 0.952 327 R CB -0.527 29.396 30.300 -0.629 0.000 0.850 327 R HN 0.502 nan 8.270 nan 0.000 0.433 328 M N 0.627 120.120 119.600 -0.179 0.000 2.279 328 M HA -0.156 4.329 4.480 0.008 0.000 0.264 328 M C 2.014 178.268 176.300 -0.076 0.000 1.062 328 M CA 1.727 56.945 55.300 -0.136 0.000 1.099 328 M CB -0.049 32.599 32.600 0.080 0.000 1.394 328 M HN 0.321 nan 8.290 nan 0.000 0.426 329 E N 0.206 120.385 120.200 -0.035 0.000 2.047 329 E HA -0.210 4.145 4.350 0.008 0.000 0.191 329 E C 1.948 178.561 176.600 0.022 0.000 0.987 329 E CA 1.169 57.585 56.400 0.027 0.000 0.799 329 E CB 0.058 29.795 29.700 0.061 0.000 0.752 329 E HN 0.540 nan 8.360 nan 0.000 0.449 330 R N 0.030 120.513 120.500 -0.028 0.000 2.115 330 R HA -0.037 4.308 4.340 0.008 0.000 0.230 330 R C 2.497 178.781 176.300 -0.026 0.000 1.111 330 R CA 0.728 56.814 56.100 -0.024 0.000 0.976 330 R CB -0.068 30.185 30.300 -0.079 0.000 0.870 330 R HN 0.245 nan 8.270 nan 0.000 0.445 331 L N 0.074 121.214 121.223 -0.138 0.000 2.109 331 L HA -0.151 4.194 4.340 0.008 0.000 0.207 331 L C 2.592 179.466 176.870 0.006 0.000 1.086 331 L CA 0.965 55.684 54.840 -0.203 0.000 0.760 331 L CB -0.345 41.373 42.059 -0.568 0.000 0.910 331 L HN 0.153 nan 8.230 nan 0.000 0.437 332 Q N 0.802 120.609 119.800 0.012 0.000 2.030 332 Q HA -0.211 4.134 4.340 0.008 0.000 0.204 332 Q C 2.186 178.258 176.000 0.119 0.000 0.986 332 Q CA 2.468 58.322 55.803 0.086 0.000 0.843 332 Q CB -0.366 28.419 28.738 0.078 0.000 0.904 332 Q HN 0.392 nan 8.270 nan 0.000 0.420 333 A N -0.755 122.133 122.820 0.113 0.000 1.978 333 A HA -0.176 4.149 4.320 0.008 0.000 0.220 333 A C 1.938 179.599 177.584 0.127 0.000 1.170 333 A CA 1.437 53.541 52.037 0.112 0.000 0.636 333 A CB -1.295 17.773 19.000 0.112 0.000 0.810 333 A HN 0.734 nan 8.150 nan 0.000 0.448 334 W N -0.207 121.085 121.300 -0.013 0.000 2.379 334 W HA -0.155 4.509 4.660 0.008 0.000 0.307 334 W C 2.171 178.710 176.519 0.032 0.000 1.200 334 W CA 1.997 59.336 57.345 -0.011 0.000 1.297 334 W CB -0.157 29.263 29.460 -0.067 0.000 1.140 334 W HN 0.198 nan 8.180 nan 0.000 0.507 335 M N -0.100 119.659 119.600 0.265 0.000 2.117 335 M HA -0.172 4.313 4.480 0.008 0.000 0.262 335 M C 1.862 178.188 176.300 0.043 0.000 1.065 335 M CA 2.044 57.479 55.300 0.225 0.000 1.114 335 M CB -1.711 31.113 32.600 0.372 0.000 1.361 335 M HN -0.071 nan 8.290 nan 0.000 0.408 336 T N -0.120 114.454 114.554 0.034 0.000 2.833 336 T HA -0.099 4.256 4.350 0.008 0.000 0.269 336 T C 1.972 176.608 174.700 -0.108 0.000 1.054 336 T CA 0.798 62.885 62.100 -0.021 0.000 1.135 336 T CB -0.069 68.806 68.868 0.013 0.000 0.869 336 T HN 0.219 nan 8.240 nan 0.000 0.466 337 R N 0.943 121.356 120.500 -0.144 0.000 2.073 337 R HA 0.052 4.397 4.340 0.008 0.000 0.234 337 R C 2.462 178.584 176.300 -0.298 0.000 1.134 337 R CA 1.178 57.169 56.100 -0.180 0.000 0.952 337 R CB -0.596 29.590 30.300 -0.191 0.000 0.850 337 R HN 0.423 nan 8.270 nan 0.000 0.433 338 M N -0.418 118.885 119.600 -0.495 0.000 2.099 338 M HA -0.148 4.337 4.480 0.008 0.000 0.262 338 M C 2.642 178.575 176.300 -0.612 0.000 1.067 338 M CA 1.179 56.050 55.300 -0.715 0.000 1.124 338 M CB -1.245 30.718 32.600 -1.060 0.000 1.353 338 M HN 0.114 nan 8.290 nan 0.000 0.410 339 C N 0.477 119.545 119.300 -0.386 0.000 2.413 339 C HA -0.103 4.362 4.460 0.008 0.000 0.277 339 C C 2.762 177.498 174.990 -0.423 0.000 1.265 339 C CA 0.673 59.452 59.018 -0.399 0.000 1.752 339 C CB -0.943 26.593 27.740 -0.339 0.000 1.998 339 C HN 0.468 nan 8.230 nan 0.000 0.489 340 R N 0.134 120.471 120.500 -0.271 0.000 2.280 340 R HA 0.043 4.388 4.340 0.008 0.000 0.207 340 R C 0.724 176.943 176.300 -0.135 0.000 1.043 340 R CA 0.394 56.394 56.100 -0.168 0.000 1.006 340 R CB -0.899 29.344 30.300 -0.094 0.000 0.885 340 R HN 0.645 nan 8.270 nan 0.000 0.467 341 H N 2.671 121.546 119.070 -0.325 0.000 2.723 341 H HA 0.092 4.652 4.556 0.008 0.000 0.294 341 H C -1.459 173.550 175.328 -0.533 0.000 1.079 341 H CA -2.036 53.736 56.048 -0.460 0.000 1.411 341 H CB 1.653 31.075 29.762 -0.568 0.000 1.439 341 H HN -0.107 nan 8.280 nan 0.000 0.474 342 P HA -0.183 nan 4.420 nan 0.000 0.217 342 P C 1.273 178.298 177.300 -0.458 0.000 1.148 342 P CA 0.897 63.649 63.100 -0.581 0.000 0.828 342 P CB 0.663 31.768 31.700 -0.991 0.000 0.783 343 V N -0.475 119.156 119.914 -0.473 0.000 2.575 343 V HA -0.056 4.069 4.120 0.008 0.000 0.242 343 V C 2.726 178.450 176.094 -0.616 0.000 1.045 343 V CA 0.813 62.744 62.300 -0.616 0.000 1.065 343 V CB -0.576 30.631 31.823 -1.028 0.000 0.717 343 V HN -0.052 nan 8.190 nan 0.000 0.467 344 I N 1.189 121.317 120.570 -0.736 0.000 2.193 344 I HA -0.194 3.981 4.170 0.008 0.000 0.240 344 I C 2.774 178.630 176.117 -0.435 0.000 1.084 344 I CA 1.731 62.541 61.300 -0.817 0.000 1.365 344 I CB -0.635 36.776 38.000 -0.982 0.000 1.064 344 I HN 0.470 nan 8.210 nan 0.000 0.410 345 S N 1.495 116.977 115.700 -0.364 0.000 2.407 345 S HA -0.260 4.215 4.470 0.008 0.000 0.235 345 S C 1.350 176.168 174.600 0.363 0.000 1.036 345 S CA 1.667 59.876 58.200 0.015 0.000 1.013 345 S CB -0.804 62.360 63.200 -0.059 0.000 0.820 345 S HN 0.742 nan 8.310 nan 0.000 0.476 346 E N 1.719 121.999 120.200 0.134 0.000 2.511 346 E HA 0.344 4.699 4.350 0.008 0.000 0.214 346 E C 0.090 176.757 176.600 0.112 0.000 1.062 346 E CA -0.307 56.184 56.400 0.152 0.000 1.213 346 E CB 0.216 29.966 29.700 0.083 0.000 1.214 346 E HN 0.532 nan 8.360 nan 0.000 0.441 347 S N -0.654 115.147 115.700 0.168 0.000 2.690 347 S HA 0.243 4.718 4.470 0.008 0.000 0.291 347 S C 0.831 175.560 174.600 0.215 0.000 1.138 347 S CA -0.790 57.526 58.200 0.194 0.000 1.013 347 S CB 1.985 65.367 63.200 0.303 0.000 1.053 347 S HN 0.246 nan 8.310 nan 0.000 0.539 348 E N -0.099 120.203 120.200 0.170 0.000 2.028 348 E HA -0.114 4.241 4.350 0.008 0.000 0.191 348 E C 2.047 178.762 176.600 0.192 0.000 0.988 348 E CA 1.213 57.700 56.400 0.145 0.000 0.799 348 E CB -0.244 29.512 29.700 0.094 0.000 0.755 348 E HN 0.543 nan 8.360 nan 0.000 0.447 349 V N 0.869 120.907 119.914 0.206 0.000 2.255 349 V HA -0.270 3.855 4.120 0.008 0.000 0.247 349 V C 2.048 178.367 176.094 0.374 0.000 1.051 349 V CA 2.156 64.612 62.300 0.261 0.000 1.018 349 V CB -0.505 31.421 31.823 0.172 0.000 0.641 349 V HN 0.323 nan 8.190 nan 0.000 0.445 350 F N 0.854 120.937 119.950 0.221 0.000 2.102 350 F HA -0.137 4.395 4.527 0.008 0.000 0.298 350 F C 2.431 178.432 175.800 0.336 0.000 1.105 350 F CA 2.491 60.638 58.000 0.245 0.000 1.239 350 F CB -0.704 38.376 39.000 0.134 0.000 0.991 350 F HN 0.295 nan 8.300 nan 0.000 0.474 351 Q N 0.160 120.055 119.800 0.158 0.000 2.002 351 Q HA -0.269 4.076 4.340 0.008 0.000 0.204 351 Q C 2.302 178.350 176.000 0.079 0.000 0.988 351 Q CA 2.490 58.320 55.803 0.044 0.000 0.843 351 Q CB -0.329 28.479 28.738 0.116 0.000 0.908 351 Q HN 0.557 nan 8.270 nan 0.000 0.420 352 Q N -0.830 119.072 119.800 0.169 0.000 2.234 352 Q HA -0.187 4.158 4.340 0.008 0.000 0.206 352 Q C 1.805 177.991 176.000 0.310 0.000 0.980 352 Q CA 1.124 57.054 55.803 0.212 0.000 0.869 352 Q CB -0.219 28.637 28.738 0.197 0.000 0.912 352 Q HN 0.397 nan 8.270 nan 0.000 0.436 353 F N 0.916 120.988 119.950 0.204 0.000 2.161 353 F HA -0.204 4.328 4.527 0.008 0.000 0.300 353 F C 1.457 177.429 175.800 0.287 0.000 1.089 353 F CA 1.214 59.375 58.000 0.267 0.000 1.282 353 F CB 0.050 39.150 39.000 0.166 0.000 1.010 353 F HN -0.044 nan 8.300 nan 0.000 0.485 354 L N -0.110 121.178 121.223 0.109 0.000 2.046 354 L HA -0.074 4.271 4.340 0.008 0.000 0.203 354 L C 0.425 177.319 176.870 0.039 0.000 1.111 354 L CA 0.747 55.603 54.840 0.027 0.000 0.769 354 L CB -1.016 41.023 42.059 -0.033 0.000 0.914 354 L HN 0.095 nan 8.230 nan 0.000 0.448 355 N N 1.315 120.030 118.700 0.026 0.000 2.406 355 N HA 0.214 4.959 4.740 0.008 0.000 0.269 355 N C -0.907 174.666 175.510 0.105 0.000 1.210 355 N CA -0.058 52.987 53.050 -0.008 0.000 0.966 355 N CB -0.269 38.200 38.487 -0.029 0.000 1.293 355 N HN 0.237 nan 8.380 nan 0.000 0.491 356 F N -0.470 119.435 119.950 -0.075 0.000 2.596 356 F HA 0.613 5.145 4.527 0.008 0.000 0.311 356 F C 0.328 176.080 175.800 -0.080 0.000 1.116 356 F CA -1.407 56.564 58.000 -0.048 0.000 0.957 356 F CB 1.584 40.580 39.000 -0.007 0.000 1.250 356 F HN 0.142 nan 8.300 nan 0.000 0.444 357 R N 1.092 121.600 120.500 0.013 0.000 2.084 357 R HA 0.259 4.603 4.340 0.008 0.000 0.209 357 R C -0.373 175.952 176.300 0.041 0.000 1.173 357 R CA 0.924 56.969 56.100 -0.091 0.000 1.053 357 R CB -0.240 30.032 30.300 -0.047 0.000 0.948 357 R HN 0.747 nan 8.270 nan 0.000 0.460 358 D N 1.123 121.610 120.400 0.144 0.000 2.399 358 D HA -0.041 4.604 4.640 0.008 0.000 0.241 358 D C 0.228 176.676 176.300 0.247 0.000 1.133 358 D CA 0.200 54.288 54.000 0.145 0.000 0.890 358 D CB 0.935 41.797 40.800 0.104 0.000 1.201 358 D HN 0.323 nan 8.370 nan 0.000 0.432 359 E N 0.332 120.634 120.200 0.169 0.000 2.478 359 E HA -0.123 4.232 4.350 0.008 0.000 0.198 359 E C 1.243 177.943 176.600 0.167 0.000 1.046 359 E CA 0.647 57.156 56.400 0.182 0.000 0.870 359 E CB 0.227 29.996 29.700 0.115 0.000 0.818 359 E HN 0.432 nan 8.360 nan 0.000 0.527 360 K N -0.683 119.790 120.400 0.123 0.000 2.399 360 K HA 0.061 4.386 4.320 0.008 0.000 0.196 360 K C 1.780 178.406 176.600 0.044 0.000 1.103 360 K CA 0.164 56.487 56.287 0.059 0.000 0.986 360 K CB 0.050 32.569 32.500 0.032 0.000 0.952 360 K HN -0.052 nan 8.250 nan 0.000 0.541 361 E N 1.157 121.419 120.200 0.103 0.000 2.333 361 E HA -0.166 4.189 4.350 0.008 0.000 0.198 361 E C 1.325 177.966 176.600 0.069 0.000 1.007 361 E CA 0.791 57.250 56.400 0.097 0.000 0.845 361 E CB -0.057 29.741 29.700 0.164 0.000 0.766 361 E HN 0.613 nan 8.360 nan 0.000 0.507 362 W N 1.247 122.408 121.300 -0.232 0.000 2.488 362 W HA -0.103 4.562 4.660 0.008 0.000 0.304 362 W C 1.415 177.694 176.519 -0.400 0.000 1.175 362 W CA 0.469 57.487 57.345 -0.544 0.000 1.365 362 W CB -0.080 28.813 29.460 -0.945 0.000 1.131 362 W HN -0.117 nan 8.180 nan 0.000 0.520 363 K N 0.676 120.783 120.400 -0.489 0.000 2.113 363 K HA -0.161 4.164 4.320 0.008 0.000 0.208 363 K C 1.851 178.196 176.600 -0.425 0.000 1.047 363 K CA 2.171 58.117 56.287 -0.569 0.000 0.928 363 K CB -1.210 31.130 32.500 -0.267 0.000 0.716 363 K HN 0.195 nan 8.250 nan 0.000 0.446 364 T N 0.348 114.747 114.554 -0.258 0.000 2.708 364 T HA -0.116 4.239 4.350 0.008 0.000 0.266 364 T C 1.946 176.532 174.700 -0.189 0.000 1.037 364 T CA 1.730 63.729 62.100 -0.168 0.000 1.146 364 T CB -0.524 68.293 68.868 -0.085 0.000 0.865 364 T HN 0.483 nan 8.240 nan 0.000 0.435 365 G N 1.502 110.168 108.800 -0.224 0.000 2.433 365 G HA2 -0.242 3.723 3.960 0.008 0.000 0.216 365 G HA3 -0.242 3.723 3.960 0.008 0.000 0.216 365 G C 1.454 176.208 174.900 -0.243 0.000 1.186 365 G CA 1.185 46.182 45.100 -0.171 0.000 0.779 365 G HN 0.534 nan 8.290 nan 0.000 0.543 366 K N 0.348 120.362 120.400 -0.644 0.000 2.160 366 K HA -0.120 4.204 4.320 0.008 0.000 0.206 366 K C 2.431 178.912 176.600 -0.198 0.000 1.047 366 K CA 1.350 57.215 56.287 -0.704 0.000 0.930 366 K CB -0.187 31.403 32.500 -1.516 0.000 0.720 366 K HN 0.290 nan 8.250 nan 0.000 0.450 367 R N 0.828 121.188 120.500 -0.232 0.000 2.062 367 R HA -0.084 4.261 4.340 0.008 0.000 0.226 367 R C 2.349 178.617 176.300 -0.053 0.000 1.125 367 R CA 1.543 57.573 56.100 -0.117 0.000 0.966 367 R CB -0.122 30.100 30.300 -0.130 0.000 0.861 367 R HN 0.133 nan 8.270 nan 0.000 0.433 368 K N 0.123 120.489 120.400 -0.056 0.000 2.063 368 K HA -0.145 4.179 4.320 0.008 0.000 0.208 368 K C 1.894 178.491 176.600 -0.005 0.000 1.048 368 K CA 1.491 57.762 56.287 -0.027 0.000 0.928 368 K CB -0.147 32.340 32.500 -0.021 0.000 0.713 368 K HN 0.222 nan 8.250 nan 0.000 0.442 369 A N 1.609 124.452 122.820 0.039 0.000 1.865 369 A HA -0.210 4.115 4.320 0.008 0.000 0.217 369 A C 1.744 179.324 177.584 -0.007 0.000 1.191 369 A CA 1.882 53.952 52.037 0.056 0.000 0.623 369 A CB -0.564 18.577 19.000 0.235 0.000 0.826 369 A HN 0.512 nan 8.150 nan 0.000 0.444 370 E N -1.047 119.176 120.200 0.037 0.000 2.409 370 E HA -0.134 4.221 4.350 0.008 0.000 0.198 370 E C 1.483 178.060 176.600 -0.038 0.000 1.024 370 E CA 0.732 57.128 56.400 -0.007 0.000 0.861 370 E CB -0.031 29.696 29.700 0.045 0.000 0.788 370 E HN 0.406 nan 8.360 nan 0.000 0.521 371 R N 0.491 120.969 120.500 -0.038 0.000 2.397 371 R HA 0.067 4.411 4.340 0.008 0.000 0.241 371 R C -0.150 176.117 176.300 -0.055 0.000 0.914 371 R CA -0.048 56.026 56.100 -0.043 0.000 1.071 371 R CB 0.315 30.595 30.300 -0.034 0.000 1.116 371 R HN -0.057 nan 8.270 nan 0.000 0.524 372 D N 1.434 121.792 120.400 -0.071 0.000 2.349 372 D HA -0.031 4.614 4.640 0.008 0.000 0.266 372 D C 0.176 176.414 176.300 -0.105 0.000 1.293 372 D CA 0.404 54.351 54.000 -0.088 0.000 0.926 372 D CB 0.685 41.416 40.800 -0.114 0.000 1.090 372 D HN 0.208 nan 8.370 nan 0.000 0.502 373 E N 2.578 122.729 120.200 -0.082 0.000 2.489 373 E HA 0.036 4.391 4.350 0.008 0.000 0.193 373 E C 0.585 177.132 176.600 -0.090 0.000 1.057 373 E CA -0.011 56.342 56.400 -0.078 0.000 0.866 373 E CB 0.364 30.034 29.700 -0.049 0.000 0.916 373 E HN 0.491 nan 8.360 nan 0.000 0.500 374 L N 1.902 123.060 121.223 -0.109 0.000 2.533 374 L HA 0.201 4.546 4.340 0.008 0.000 0.239 374 L C 0.204 176.949 176.870 -0.209 0.000 1.376 374 L CA -0.497 54.269 54.840 -0.123 0.000 1.240 374 L CB -0.263 41.731 42.059 -0.108 0.000 1.487 374 L HN 0.054 nan 8.230 nan 0.000 0.419 375 A N -0.168 122.533 122.820 -0.198 0.000 2.539 375 A HA 0.914 5.239 4.320 0.008 0.000 0.272 375 A C 0.657 178.121 177.584 -0.199 0.000 1.286 375 A CA 0.077 51.956 52.037 -0.262 0.000 0.792 375 A CB 0.322 19.167 19.000 -0.258 0.000 1.355 375 A HN 0.513 nan 8.150 nan 0.000 0.472 376 G N -1.297 107.385 108.800 -0.197 0.000 2.614 376 G HA2 -0.196 3.769 3.960 0.008 0.000 0.303 376 G HA3 -0.196 3.769 3.960 0.008 0.000 0.303 376 G C 1.057 175.886 174.900 -0.118 0.000 1.270 376 G CA 1.400 46.424 45.100 -0.126 0.000 0.988 376 G HN 1.559 nan 8.290 nan 0.000 0.551 377 V N 1.012 120.914 119.914 -0.021 0.000 2.490 377 V HA -0.182 3.943 4.120 0.008 0.000 0.250 377 V C 3.058 179.127 176.094 -0.043 0.000 1.061 377 V CA 2.659 64.995 62.300 0.061 0.000 1.064 377 V CB -0.515 31.377 31.823 0.116 0.000 0.670 377 V HN 0.577 nan 8.190 nan 0.000 0.461 378 M N -0.683 118.889 119.600 -0.047 0.000 2.337 378 M HA -0.153 4.332 4.480 0.008 0.000 0.261 378 M C 2.151 178.376 176.300 -0.126 0.000 1.067 378 M CA 1.431 56.712 55.300 -0.032 0.000 1.074 378 M CB -1.347 31.250 32.600 -0.005 0.000 1.395 378 M HN 0.409 nan 8.290 nan 0.000 0.431 379 I N 0.241 120.657 120.570 -0.256 0.000 2.335 379 I HA -0.257 3.918 4.170 0.008 0.000 0.251 379 I C 1.823 177.770 176.117 -0.285 0.000 1.129 379 I CA 1.496 62.607 61.300 -0.315 0.000 1.402 379 I CB -0.496 37.243 38.000 -0.436 0.000 1.069 379 I HN 0.105 nan 8.210 nan 0.000 0.424 380 F N 0.474 120.277 119.950 -0.245 0.000 2.333 380 F HA -0.203 4.329 4.527 0.008 0.000 0.300 380 F C 2.755 178.489 175.800 -0.110 0.000 1.083 380 F CA 1.197 59.046 58.000 -0.251 0.000 1.395 380 F CB -0.915 37.732 39.000 -0.588 0.000 1.056 380 F HN 0.230 nan 8.300 nan 0.000 0.529 381 S N -0.883 114.878 115.700 0.101 0.000 2.469 381 S HA -0.186 4.289 4.470 0.008 0.000 0.238 381 S C 1.808 176.501 174.600 0.156 0.000 0.998 381 S CA 1.360 59.726 58.200 0.276 0.000 0.957 381 S CB -1.149 62.212 63.200 0.268 0.000 0.764 381 S HN 0.470 nan 8.310 nan 0.000 0.514 382 T N -1.008 113.598 114.554 0.086 0.000 3.122 382 T HA 0.417 4.772 4.350 0.008 0.000 0.250 382 T C 0.343 175.094 174.700 0.086 0.000 1.067 382 T CA -0.494 61.644 62.100 0.064 0.000 0.966 382 T CB -0.464 68.416 68.868 0.021 0.000 1.002 382 T HN 0.343 nan 8.240 nan 0.000 0.542 383 M N 1.883 121.563 119.600 0.134 0.000 2.264 383 M HA 0.453 4.938 4.480 0.008 0.000 0.352 383 M C -0.197 176.190 176.300 0.144 0.000 1.173 383 M CA -0.430 54.972 55.300 0.170 0.000 1.075 383 M CB 1.648 34.407 32.600 0.264 0.000 1.621 383 M HN 0.038 nan 8.290 nan 0.000 0.457 384 E N 4.335 124.603 120.200 0.114 0.000 2.267 384 E HA 0.383 4.738 4.350 0.008 0.000 0.248 384 E C -2.576 174.029 176.600 0.008 0.000 0.899 384 E CA -1.752 54.683 56.400 0.059 0.000 0.764 384 E CB 1.853 31.581 29.700 0.047 0.000 1.227 384 E HN 0.260 nan 8.360 nan 0.000 0.421 385 P HA 0.137 nan 4.420 nan 0.000 0.281 385 P C -0.641 176.525 177.300 -0.222 0.000 1.286 385 P CA 0.001 62.944 63.100 -0.262 0.000 0.772 385 P CB 0.405 31.760 31.700 -0.576 0.000 0.862 386 E N 2.621 122.727 120.200 -0.156 0.000 2.261 386 E HA 0.418 4.773 4.350 0.008 0.000 0.308 386 E C -0.038 176.494 176.600 -0.114 0.000 1.400 386 E CA -0.204 56.139 56.400 -0.094 0.000 1.542 386 E CB -0.092 29.586 29.700 -0.037 0.000 1.369 386 E HN 0.438 nan 8.360 nan 0.000 0.493 387 A N 1.661 124.374 122.820 -0.178 0.000 2.540 387 A HA 0.513 4.837 4.320 0.008 0.000 0.291 387 A C -2.570 174.957 177.584 -0.096 0.000 1.083 387 A CA -1.192 50.773 52.037 -0.121 0.000 0.650 387 A CB 0.784 19.712 19.000 -0.119 0.000 1.292 387 A HN 0.163 nan 8.150 nan 0.000 0.435 388 P HA 0.415 nan 4.420 nan 0.000 0.302 388 P C -1.069 176.330 177.300 0.166 0.000 1.301 388 P CA 0.032 63.176 63.100 0.074 0.000 0.745 388 P CB 0.225 31.975 31.700 0.082 0.000 1.331 389 D N -0.761 119.724 120.400 0.141 0.000 2.253 389 D HA 0.442 5.087 4.640 0.008 0.000 0.249 389 D C -0.258 176.125 176.300 0.140 0.000 1.049 389 D CA -0.114 53.986 54.000 0.167 0.000 0.929 389 D CB 0.499 41.354 40.800 0.091 0.000 1.176 389 D HN 0.186 nan 8.370 nan 0.000 0.437 390 L N 1.639 122.922 121.223 0.101 0.000 2.313 390 L HA 0.302 4.647 4.340 0.008 0.000 0.283 390 L C 0.020 176.887 176.870 -0.005 0.000 1.013 390 L CA -1.178 53.662 54.840 0.000 0.000 0.816 390 L CB 1.357 43.333 42.059 -0.137 0.000 1.236 390 L HN 0.373 nan 8.230 nan 0.000 0.419 391 D N 1.427 121.824 120.400 -0.005 0.000 2.390 391 D HA 0.005 4.650 4.640 0.008 0.000 0.236 391 D C 1.079 177.369 176.300 -0.016 0.000 1.189 391 D CA -0.581 53.416 54.000 -0.006 0.000 0.887 391 D CB 1.114 41.912 40.800 -0.004 0.000 1.198 391 D HN 0.317 nan 8.370 nan 0.000 0.444 392 L N 2.243 123.459 121.223 -0.012 0.000 2.043 392 L HA -0.209 4.136 4.340 0.008 0.000 0.212 392 L C 1.979 178.839 176.870 -0.016 0.000 1.075 392 L CA 1.513 56.344 54.840 -0.015 0.000 0.752 392 L CB -0.366 41.687 42.059 -0.010 0.000 0.891 392 L HN 0.607 nan 8.230 nan 0.000 0.432 393 V N -0.396 119.510 119.914 -0.013 0.000 2.219 393 V HA -0.340 3.784 4.120 0.008 0.000 0.248 393 V C 2.661 178.744 176.094 -0.018 0.000 1.053 393 V CA 2.184 64.477 62.300 -0.012 0.000 1.009 393 V CB -0.724 31.093 31.823 -0.010 0.000 0.636 393 V HN 0.528 nan 8.190 nan 0.000 0.445 394 E N -0.235 119.950 120.200 -0.025 0.000 2.171 394 E HA -0.226 4.129 4.350 0.008 0.000 0.197 394 E C 2.056 178.627 176.600 -0.047 0.000 0.997 394 E CA 1.675 58.052 56.400 -0.037 0.000 0.810 394 E CB -0.201 29.471 29.700 -0.047 0.000 0.738 394 E HN 0.662 nan 8.360 nan 0.000 0.467 395 I N 0.264 120.806 120.570 -0.046 0.000 2.133 395 I HA -0.247 3.928 4.170 0.008 0.000 0.238 395 I C 2.668 178.776 176.117 -0.016 0.000 1.074 395 I CA 1.356 62.629 61.300 -0.045 0.000 1.342 395 I CB -0.481 37.494 38.000 -0.042 0.000 1.053 395 I HN 0.093 nan 8.210 nan 0.000 0.404 396 E N 1.073 121.268 120.200 -0.007 0.000 2.130 396 E HA -0.344 4.011 4.350 0.008 0.000 0.196 396 E C 2.191 178.793 176.600 0.004 0.000 0.998 396 E CA 1.743 58.147 56.400 0.006 0.000 0.806 396 E CB -0.084 29.618 29.700 0.004 0.000 0.738 396 E HN 0.477 nan 8.360 nan 0.000 0.459 397 Q N 0.034 119.831 119.800 -0.006 0.000 2.046 397 Q HA -0.165 4.180 4.340 0.008 0.000 0.200 397 Q C 1.905 177.901 176.000 -0.008 0.000 0.975 397 Q CA 1.347 57.145 55.803 -0.007 0.000 0.836 397 Q CB 0.113 28.843 28.738 -0.014 0.000 0.896 397 Q HN 0.031 nan 8.270 nan 0.000 0.428 398 K N 0.084 120.474 120.400 -0.016 0.000 2.211 398 K HA -0.105 4.220 4.320 0.008 0.000 0.203 398 K C 2.153 178.751 176.600 -0.003 0.000 1.050 398 K CA 0.810 57.086 56.287 -0.017 0.000 0.945 398 K CB -0.665 31.814 32.500 -0.036 0.000 0.732 398 K HN 0.343 nan 8.250 nan 0.000 0.451 399 C N 1.347 120.653 119.300 0.011 0.000 2.473 399 C HA -0.102 4.363 4.460 0.008 0.000 0.279 399 C C 2.582 177.579 174.990 0.012 0.000 1.250 399 C CA 1.060 60.092 59.018 0.022 0.000 1.713 399 C CB -0.469 27.301 27.740 0.050 0.000 2.066 399 C HN 0.473 nan 8.230 nan 0.000 0.474 400 E N 0.728 120.936 120.200 0.014 0.000 2.065 400 E HA -0.160 4.195 4.350 0.008 0.000 0.201 400 E C 2.216 178.824 176.600 0.014 0.000 1.016 400 E CA 2.053 58.462 56.400 0.014 0.000 0.818 400 E CB -0.561 29.146 29.700 0.011 0.000 0.749 400 E HN 0.665 nan 8.360 nan 0.000 0.453 401 A N -0.045 122.783 122.820 0.013 0.000 1.869 401 A HA -0.260 4.065 4.320 0.008 0.000 0.218 401 A C 2.533 180.140 177.584 0.039 0.000 1.203 401 A CA 2.351 54.403 52.037 0.024 0.000 0.638 401 A CB -1.106 17.900 19.000 0.010 0.000 0.831 401 A HN 0.184 nan 8.150 nan 0.000 0.450 402 V N -0.028 119.888 119.914 0.004 0.000 2.287 402 V HA -0.206 3.919 4.120 0.008 0.000 0.248 402 V C 2.816 178.881 176.094 -0.049 0.000 1.053 402 V CA 2.039 64.315 62.300 -0.041 0.000 1.027 402 V CB -1.748 30.015 31.823 -0.100 0.000 0.646 402 V HN 0.646 nan 8.190 nan 0.000 0.447 403 G N -0.519 108.266 108.800 -0.025 0.000 2.450 403 G HA2 -0.312 3.653 3.960 0.008 0.000 0.220 403 G HA3 -0.312 3.653 3.960 0.008 0.000 0.220 403 G C 1.658 176.554 174.900 -0.006 0.000 1.130 403 G CA 1.139 46.231 45.100 -0.013 0.000 0.760 403 G HN 0.529 nan 8.290 nan 0.000 0.557 404 K N -0.886 119.525 120.400 0.018 0.000 2.186 404 K HA 0.144 4.469 4.320 0.008 0.000 0.202 404 K C 1.968 178.579 176.600 0.018 0.000 1.052 404 K CA 0.207 56.504 56.287 0.017 0.000 0.965 404 K CB -0.208 32.309 32.500 0.029 0.000 0.746 404 K HN 0.238 nan 8.250 nan 0.000 0.457 405 F N 1.646 121.562 119.950 -0.057 0.000 2.074 405 F HA -0.197 4.335 4.527 0.009 0.000 0.293 405 F C 2.199 177.963 175.800 -0.060 0.000 1.116 405 F CA 2.256 60.234 58.000 -0.037 0.000 1.212 405 F CB -0.828 38.171 39.000 -0.002 0.000 0.998 405 F HN 0.102 nan 8.300 nan 0.000 0.471 406 T N -1.226 113.283 114.554 -0.076 0.000 2.699 406 T HA -0.286 4.068 4.350 0.008 0.000 0.268 406 T C 1.939 176.542 174.700 -0.162 0.000 1.036 406 T CA 1.727 63.702 62.100 -0.208 0.000 1.147 406 T CB -0.573 68.065 68.868 -0.383 0.000 0.862 406 T HN 0.163 nan 8.240 nan 0.000 0.446 407 K N 2.383 122.717 120.400 -0.111 0.000 2.057 407 K HA 0.198 4.523 4.320 0.008 0.000 0.207 407 K C 2.464 178.997 176.600 -0.112 0.000 1.049 407 K CA 1.501 57.748 56.287 -0.067 0.000 0.931 407 K CB -1.149 31.329 32.500 -0.037 0.000 0.714 407 K HN 0.415 nan 8.250 nan 0.000 0.440 408 A N 0.949 123.663 122.820 -0.178 0.000 1.851 408 A HA -0.188 4.137 4.320 0.008 0.000 0.216 408 A C 2.351 179.783 177.584 -0.253 0.000 1.195 408 A CA 2.102 54.016 52.037 -0.205 0.000 0.622 408 A CB -0.744 18.114 19.000 -0.237 0.000 0.831 408 A HN 0.537 nan 8.150 nan 0.000 0.444 409 M N -0.500 118.845 119.600 -0.426 0.000 2.213 409 M HA -0.195 4.290 4.480 0.008 0.000 0.263 409 M C 1.749 177.979 176.300 -0.116 0.000 1.062 409 M CA 2.503 57.606 55.300 -0.328 0.000 1.105 409 M CB -0.334 32.011 32.600 -0.425 0.000 1.385 409 M HN 0.590 nan 8.290 nan 0.000 0.417 410 D N 0.178 120.535 120.400 -0.072 0.000 2.084 410 D HA -0.227 4.418 4.640 0.008 0.000 0.194 410 D C 1.440 177.734 176.300 -0.010 0.000 0.990 410 D CA 1.950 55.958 54.000 0.014 0.000 0.826 410 D CB -0.026 40.796 40.800 0.037 0.000 0.971 410 D HN 0.343 nan 8.370 nan 0.000 0.453 411 D N -0.490 119.887 120.400 -0.038 0.000 2.133 411 D HA -0.121 4.524 4.640 0.008 0.000 0.195 411 D C 2.086 178.359 176.300 -0.044 0.000 0.997 411 D CA 1.454 55.432 54.000 -0.035 0.000 0.840 411 D CB -0.801 39.972 40.800 -0.045 0.000 0.947 411 D HN 0.412 nan 8.370 nan 0.000 0.452 412 G N 0.300 109.058 108.800 -0.071 0.000 2.402 412 G HA2 -0.171 3.794 3.960 0.008 0.000 0.216 412 G HA3 -0.171 3.794 3.960 0.008 0.000 0.216 412 G C 1.812 176.672 174.900 -0.067 0.000 1.162 412 G CA 0.613 45.665 45.100 -0.080 0.000 0.777 412 G HN 0.263 nan 8.290 nan 0.000 0.539 413 V N 0.550 120.435 119.914 -0.047 0.000 2.667 413 V HA -0.062 4.063 4.120 0.008 0.000 0.252 413 V C 2.624 178.706 176.094 -0.019 0.000 1.065 413 V CA 1.594 63.881 62.300 -0.022 0.000 1.083 413 V CB -0.242 31.608 31.823 0.046 0.000 0.692 413 V HN 0.332 nan 8.190 nan 0.000 0.468 414 K N -0.067 120.327 120.400 -0.010 0.000 2.211 414 K HA -0.191 4.134 4.320 0.008 0.000 0.203 414 K C 2.141 178.731 176.600 -0.018 0.000 1.050 414 K CA 1.350 57.632 56.287 -0.008 0.000 0.945 414 K CB 0.024 32.527 32.500 0.005 0.000 0.732 414 K HN 0.576 nan 8.250 nan 0.000 0.451 415 E N 1.223 121.408 120.200 -0.025 0.000 2.042 415 E HA -0.085 4.270 4.350 0.008 0.000 0.189 415 E C 2.064 178.646 176.600 -0.029 0.000 0.974 415 E CA 0.236 56.622 56.400 -0.024 0.000 0.806 415 E CB 0.049 29.733 29.700 -0.027 0.000 0.769 415 E HN 0.163 nan 8.360 nan 0.000 0.451 416 L N 1.100 122.297 121.223 -0.042 0.000 2.089 416 L HA -0.250 4.095 4.340 0.008 0.000 0.213 416 L C 2.413 179.254 176.870 -0.049 0.000 1.079 416 L CA 1.100 55.910 54.840 -0.050 0.000 0.758 416 L CB -0.161 41.861 42.059 -0.061 0.000 0.891 416 L HN 0.331 nan 8.230 nan 0.000 0.433 417 L N -1.406 119.781 121.223 -0.059 0.000 2.072 417 L HA -0.192 4.153 4.340 0.008 0.000 0.205 417 L C 2.452 179.303 176.870 -0.032 0.000 1.079 417 L CA 1.566 56.354 54.840 -0.086 0.000 0.752 417 L CB -0.670 41.308 42.059 -0.136 0.000 0.906 417 L HN 0.262 nan 8.230 nan 0.000 0.436 418 T N -0.231 114.316 114.554 -0.013 0.000 2.737 418 T HA -0.148 4.207 4.350 0.008 0.000 0.265 418 T C 1.945 176.666 174.700 0.034 0.000 1.038 418 T CA 1.633 63.740 62.100 0.011 0.000 1.144 418 T CB -0.395 68.479 68.868 0.009 0.000 0.866 418 T HN 0.299 nan 8.240 nan 0.000 0.434 419 V N 0.891 120.822 119.914 0.029 0.000 2.407 419 V HA 0.023 4.148 4.120 0.008 0.000 0.248 419 V C 2.631 178.785 176.094 0.099 0.000 1.055 419 V CA 1.855 64.186 62.300 0.053 0.000 1.049 419 V CB -1.731 30.105 31.823 0.021 0.000 0.662 419 V HN 0.459 nan 8.190 nan 0.000 0.455 420 G N -0.386 108.459 108.800 0.074 0.000 2.433 420 G HA2 -0.324 3.641 3.960 0.008 0.000 0.216 420 G HA3 -0.324 3.641 3.960 0.008 0.000 0.216 420 G C 1.562 176.599 174.900 0.229 0.000 1.186 420 G CA 1.078 46.254 45.100 0.128 0.000 0.779 420 G HN 0.544 nan 8.290 nan 0.000 0.543 421 Q N 0.478 120.370 119.800 0.152 0.000 2.170 421 Q HA -0.066 4.279 4.340 0.008 0.000 0.203 421 Q C 2.267 178.362 176.000 0.158 0.000 0.976 421 Q CA 1.984 57.868 55.803 0.136 0.000 0.858 421 Q CB -0.361 28.396 28.738 0.031 0.000 0.907 421 Q HN 0.695 nan 8.270 nan 0.000 0.433 422 E N -1.608 118.678 120.200 0.143 0.000 2.107 422 E HA -0.229 4.126 4.350 0.008 0.000 0.191 422 E C 1.635 178.350 176.600 0.191 0.000 0.982 422 E CA 0.953 57.434 56.400 0.135 0.000 0.809 422 E CB -0.132 29.633 29.700 0.108 0.000 0.756 422 E HN 0.562 nan 8.360 nan 0.000 0.459 423 H N -0.282 118.869 119.070 0.135 0.000 2.363 423 H HA -0.129 4.431 4.556 0.007 0.000 0.301 423 H C 1.649 177.091 175.328 0.191 0.000 1.074 423 H CA 1.837 57.967 56.048 0.137 0.000 1.354 423 H CB -0.384 29.445 29.762 0.113 0.000 1.397 423 H HN 0.316 nan 8.280 nan 0.000 0.516 424 W N 2.483 123.792 121.300 0.013 0.000 2.311 424 W HA -0.246 4.415 4.660 0.002 0.000 0.326 424 W C 2.246 178.726 176.519 -0.065 0.000 1.239 424 W CA 2.186 59.506 57.345 -0.041 0.000 1.258 424 W CB -0.858 28.607 29.460 0.007 0.000 1.165 424 W HN 0.290 nan 8.180 nan 0.000 0.466 425 K N 0.464 121.076 120.400 0.355 0.000 2.228 425 K HA -0.260 4.064 4.320 0.008 0.000 0.205 425 K C 2.378 179.050 176.600 0.119 0.000 1.045 425 K CA 1.874 58.272 56.287 0.185 0.000 0.931 425 K CB -0.395 32.156 32.500 0.085 0.000 0.727 425 K HN 0.105 nan 8.250 nan 0.000 0.458 426 R N -0.466 120.075 120.500 0.069 0.000 2.173 426 R HA 0.014 4.359 4.340 0.008 0.000 0.208 426 R C 1.659 177.947 176.300 -0.021 0.000 1.035 426 R CA 0.919 57.030 56.100 0.017 0.000 1.004 426 R CB 0.035 30.342 30.300 0.012 0.000 0.917 426 R HN 0.276 nan 8.270 nan 0.000 0.462 427 C N -0.154 119.093 119.300 -0.088 0.000 2.563 427 C HA 0.081 4.546 4.460 0.008 0.000 0.268 427 C C 2.207 177.195 174.990 -0.004 0.000 1.365 427 C CA 0.850 59.813 59.018 -0.092 0.000 1.754 427 C CB -0.150 27.443 27.740 -0.246 0.000 1.932 427 C HN 0.603 nan 8.230 nan 0.000 0.536 428 T N -2.768 111.823 114.554 0.062 0.000 3.069 428 T HA 0.361 4.716 4.350 0.008 0.000 0.252 428 T C 1.089 175.844 174.700 0.092 0.000 1.053 428 T CA 0.933 63.093 62.100 0.100 0.000 0.964 428 T CB 0.305 69.300 68.868 0.213 0.000 1.005 428 T HN 0.466 nan 8.240 nan 0.000 0.532 429 G N 2.331 111.177 108.800 0.077 0.000 2.477 429 G HA2 0.361 4.326 3.960 0.008 0.000 0.197 429 G HA3 0.361 4.326 3.960 0.008 0.000 0.197 429 G C -1.293 173.639 174.900 0.054 0.000 1.860 429 G CA -0.082 45.056 45.100 0.063 0.000 0.714 429 G HN 0.240 nan 8.290 nan 0.000 0.782 430 P HA -0.034 nan 4.420 nan 0.000 0.218 430 P C 2.045 179.359 177.300 0.024 0.000 1.149 430 P CA 0.722 63.839 63.100 0.028 0.000 0.817 430 P CB 0.166 31.878 31.700 0.020 0.000 0.785 431 L N 0.779 122.026 121.223 0.041 0.000 2.046 431 L HA 0.020 4.365 4.340 0.008 0.000 0.208 431 L C -0.677 176.268 176.870 0.126 0.000 1.077 431 L CA 2.392 57.262 54.840 0.049 0.000 0.747 431 L CB -2.198 39.923 42.059 0.104 0.000 0.896 431 L HN -0.014 nan 8.230 nan 0.000 0.432 432 P HA -0.144 nan 4.420 nan 0.000 0.216 432 P C 1.372 178.780 177.300 0.180 0.000 1.153 432 P CA 1.522 64.766 63.100 0.239 0.000 0.844 432 P CB -0.014 31.779 31.700 0.156 0.000 0.787 433 K N -0.256 120.204 120.400 0.099 0.000 2.160 433 K HA -0.237 4.088 4.320 0.008 0.000 0.206 433 K C 2.083 178.710 176.600 0.046 0.000 1.047 433 K CA 1.549 57.876 56.287 0.066 0.000 0.930 433 K CB -0.324 32.198 32.500 0.038 0.000 0.720 433 K HN 0.179 nan 8.250 nan 0.000 0.450 434 E N 0.326 120.526 120.200 0.000 0.000 2.007 434 E HA -0.169 4.186 4.350 0.008 0.000 0.194 434 E C 1.663 178.243 176.600 -0.032 0.000 0.999 434 E CA 1.418 57.766 56.400 -0.086 0.000 0.811 434 E CB -0.188 29.367 29.700 -0.242 0.000 0.762 434 E HN 0.333 nan 8.360 nan 0.000 0.450 435 Y N 0.377 120.723 120.300 0.076 0.000 2.446 435 Y HA -0.238 4.320 4.550 0.014 0.000 0.287 435 Y C 2.481 178.450 175.900 0.115 0.000 1.159 435 Y CA 1.227 59.408 58.100 0.134 0.000 1.297 435 Y CB -0.049 38.548 38.460 0.228 0.000 0.974 435 Y HN 0.233 nan 8.280 nan 0.000 0.557 436 Q N 0.330 120.262 119.800 0.220 0.000 2.123 436 Q HA -0.132 4.213 4.340 0.008 0.000 0.196 436 Q C 1.917 177.966 176.000 0.083 0.000 0.958 436 Q CA 0.945 56.834 55.803 0.144 0.000 0.841 436 Q CB 0.125 28.930 28.738 0.110 0.000 0.915 436 Q HN 0.396 nan 8.270 nan 0.000 0.455 437 K N 0.163 120.590 120.400 0.045 0.000 2.097 437 K HA -0.099 4.226 4.320 0.008 0.000 0.205 437 K C 1.992 178.584 176.600 -0.014 0.000 1.050 437 K CA 1.129 57.421 56.287 0.007 0.000 0.938 437 K CB -0.009 32.482 32.500 -0.015 0.000 0.718 437 K HN 0.224 nan 8.250 nan 0.000 0.442 438 I N 0.578 121.128 120.570 -0.033 0.000 2.090 438 I HA -0.216 3.959 4.170 0.008 0.000 0.236 438 I C 2.537 178.613 176.117 -0.068 0.000 1.064 438 I CA 1.582 62.818 61.300 -0.107 0.000 1.324 438 I CB -0.933 36.924 38.000 -0.239 0.000 1.044 438 I HN 0.298 nan 8.210 nan 0.000 0.399 439 G N 1.039 109.852 108.800 0.022 0.000 2.507 439 G HA2 -0.244 3.721 3.960 0.008 0.000 0.221 439 G HA3 -0.244 3.721 3.960 0.008 0.000 0.221 439 G C 1.732 176.669 174.900 0.061 0.000 1.119 439 G CA 0.823 45.990 45.100 0.111 0.000 0.751 439 G HN 0.232 nan 8.290 nan 0.000 0.574 440 K N 0.589 121.011 120.400 0.035 0.000 2.098 440 K HA 0.229 4.554 4.320 0.008 0.000 0.203 440 K C 2.924 179.517 176.600 -0.011 0.000 1.051 440 K CA 0.927 57.224 56.287 0.017 0.000 0.957 440 K CB -0.755 31.755 32.500 0.016 0.000 0.738 440 K HN 0.236 nan 8.250 nan 0.000 0.447 441 A N 2.014 124.819 122.820 -0.025 0.000 1.883 441 A HA -0.154 4.171 4.320 0.008 0.000 0.217 441 A C 2.358 179.906 177.584 -0.059 0.000 1.186 441 A CA 1.382 53.392 52.037 -0.045 0.000 0.624 441 A CB -0.780 18.188 19.000 -0.054 0.000 0.822 441 A HN 0.160 nan 8.150 nan 0.000 0.444 442 L N -0.965 120.230 121.223 -0.046 0.000 1.994 442 L HA -0.275 4.069 4.340 0.008 0.000 0.208 442 L C 2.952 179.792 176.870 -0.051 0.000 1.071 442 L CA 1.848 56.665 54.840 -0.039 0.000 0.745 442 L CB -0.722 41.346 42.059 0.014 0.000 0.892 442 L HN 0.493 nan 8.230 nan 0.000 0.431 443 Q N -0.477 119.312 119.800 -0.019 0.000 2.181 443 Q HA -0.204 4.141 4.340 0.008 0.000 0.205 443 Q C 2.412 178.377 176.000 -0.058 0.000 0.980 443 Q CA 1.842 57.631 55.803 -0.023 0.000 0.862 443 Q CB -0.179 28.561 28.738 0.004 0.000 0.905 443 Q HN 0.636 nan 8.270 nan 0.000 0.429 444 S N 0.568 116.227 115.700 -0.068 0.000 2.371 444 S HA -0.136 4.339 4.470 0.008 0.000 0.224 444 S C 1.925 176.436 174.600 -0.148 0.000 1.029 444 S CA 0.695 58.847 58.200 -0.079 0.000 0.978 444 S CB -0.347 62.816 63.200 -0.061 0.000 0.833 444 S HN 0.295 nan 8.310 nan 0.000 0.466 445 L N 2.319 123.411 121.223 -0.218 0.000 2.012 445 L HA 0.078 4.423 4.340 0.008 0.000 0.210 445 L C 2.799 179.266 176.870 -0.671 0.000 1.073 445 L CA 1.925 56.501 54.840 -0.441 0.000 0.748 445 L CB -1.280 40.512 42.059 -0.445 0.000 0.891 445 L HN 0.403 nan 8.230 nan 0.000 0.431 446 A N -1.776 120.794 122.820 -0.416 0.000 1.908 446 A HA -0.241 4.084 4.320 0.008 0.000 0.218 446 A C 2.281 179.790 177.584 -0.125 0.000 1.181 446 A CA 2.387 54.276 52.037 -0.246 0.000 0.627 446 A CB -1.262 17.701 19.000 -0.062 0.000 0.818 446 A HN 0.524 nan 8.150 nan 0.000 0.445 447 T N -0.368 114.121 114.554 -0.108 0.000 2.759 447 T HA -0.123 4.232 4.350 0.008 0.000 0.269 447 T C 1.846 176.532 174.700 -0.023 0.000 1.042 447 T CA 1.615 63.689 62.100 -0.042 0.000 1.140 447 T CB -0.378 68.467 68.868 -0.038 0.000 0.864 447 T HN 0.190 nan 8.240 nan 0.000 0.455 448 V N 0.653 120.517 119.914 -0.083 0.000 2.358 448 V HA -0.080 4.045 4.120 0.008 0.000 0.246 448 V C 2.052 178.243 176.094 0.162 0.000 1.047 448 V CA 1.499 63.797 62.300 -0.002 0.000 1.035 448 V CB -0.796 30.998 31.823 -0.048 0.000 0.658 448 V HN 0.546 nan 8.190 nan 0.000 0.452 449 F N 1.327 121.293 119.950 0.027 0.000 2.102 449 F HA -0.230 4.302 4.527 0.009 0.000 0.298 449 F C 2.837 178.662 175.800 0.042 0.000 1.105 449 F CA 1.210 59.229 58.000 0.032 0.000 1.239 449 F CB -0.541 38.482 39.000 0.038 0.000 0.991 449 F HN 0.346 nan 8.300 nan 0.000 0.474 450 S N -0.183 115.655 115.700 0.231 0.000 2.465 450 S HA -0.201 4.274 4.470 0.008 0.000 0.241 450 S C 1.738 176.403 174.600 0.108 0.000 1.000 450 S CA 1.274 59.558 58.200 0.141 0.000 0.964 450 S CB -0.763 62.491 63.200 0.090 0.000 0.763 450 S HN 0.413 nan 8.310 nan 0.000 0.512 451 S N 1.338 117.103 115.700 0.109 0.000 2.548 451 S HA 0.045 4.520 4.470 0.008 0.000 0.215 451 S C 1.889 176.544 174.600 0.091 0.000 0.976 451 S CA 0.563 58.813 58.200 0.082 0.000 0.908 451 S CB -0.519 62.720 63.200 0.065 0.000 0.781 451 S HN 0.764 nan 8.310 nan 0.000 0.519 452 S N 2.177 117.950 115.700 0.121 0.000 2.368 452 S HA 0.045 4.520 4.470 0.008 0.000 0.226 452 S C 1.891 176.555 174.600 0.107 0.000 1.044 452 S CA 1.453 59.721 58.200 0.112 0.000 1.062 452 S CB -1.755 61.515 63.200 0.117 0.000 0.931 452 S HN 1.855 nan 8.310 nan 0.000 0.440 453 G N 0.116 108.984 108.800 0.114 0.000 2.204 453 G HA2 -0.261 3.704 3.960 0.008 0.000 0.244 453 G HA3 -0.261 3.704 3.960 0.008 0.000 0.244 453 G C -0.321 174.654 174.900 0.126 0.000 1.062 453 G CA 0.204 45.359 45.100 0.092 0.000 0.798 453 G HN 0.949 nan 8.290 nan 0.000 0.496 454 Y N 1.833 122.137 120.300 0.006 0.000 2.326 454 Y HA 0.587 5.142 4.550 0.008 0.000 0.337 454 Y C 0.641 176.539 175.900 -0.004 0.000 1.023 454 Y CA -1.255 56.843 58.100 -0.005 0.000 1.143 454 Y CB 0.887 39.335 38.460 -0.020 0.000 1.183 454 Y HN 0.350 nan 8.280 nan 0.000 0.485 455 Q N 3.887 123.369 119.800 -0.530 0.000 2.395 455 Q HA 0.273 4.618 4.340 0.008 0.000 0.271 455 Q C 0.836 176.340 176.000 -0.827 0.000 1.026 455 Q CA 0.937 56.440 55.803 -0.499 0.000 0.900 455 Q CB 0.587 29.106 28.738 -0.366 0.000 1.266 455 Q HN 1.117 nan 8.270 nan 0.000 0.430 456 G N 1.443 110.005 108.800 -0.397 0.000 2.204 456 G HA2 -0.226 3.739 3.960 0.008 0.000 0.244 456 G HA3 -0.226 3.739 3.960 0.008 0.000 0.244 456 G C -0.362 174.495 174.900 -0.071 0.000 1.062 456 G CA 0.441 45.380 45.100 -0.269 0.000 0.798 456 G HN 0.717 nan 8.290 nan 0.000 0.496 457 E N -2.438 117.754 120.200 -0.013 0.000 2.388 457 E HA 0.778 5.133 4.350 0.008 0.000 0.280 457 E C 0.243 176.870 176.600 0.046 0.000 1.019 457 E CA -0.337 56.108 56.400 0.074 0.000 0.806 457 E CB 1.194 31.000 29.700 0.178 0.000 1.246 457 E HN 0.572 nan 8.360 nan 0.000 0.443 458 T N -0.906 113.677 114.554 0.049 0.000 3.704 458 T HA -0.068 4.287 4.350 0.008 0.000 0.314 458 T C 0.858 175.574 174.700 0.027 0.000 0.871 458 T CA 0.222 62.343 62.100 0.036 0.000 1.055 458 T CB -0.924 67.953 68.868 0.015 0.000 1.091 458 T HN 0.415 nan 8.240 nan 0.000 0.619 459 D N 1.183 121.594 120.400 0.018 0.000 2.178 459 D HA 0.060 4.705 4.640 0.008 0.000 0.202 459 D C 1.847 178.135 176.300 -0.019 0.000 0.974 459 D CA 0.953 54.950 54.000 -0.005 0.000 0.841 459 D CB -0.123 40.676 40.800 -0.002 0.000 0.953 459 D HN 0.274 nan 8.370 nan 0.000 0.478 460 L N 0.721 121.962 121.223 0.030 0.000 2.023 460 L HA -0.052 4.293 4.340 0.008 0.000 0.205 460 L C 1.600 178.511 176.870 0.068 0.000 1.073 460 L CA 1.556 56.431 54.840 0.059 0.000 0.745 460 L CB -0.801 41.341 42.059 0.138 0.000 0.900 460 L HN 0.011 nan 8.230 nan 0.000 0.435 461 N N 0.141 118.912 118.700 0.118 0.000 2.334 461 N HA -0.207 4.538 4.740 0.008 0.000 0.187 461 N C 1.208 176.739 175.510 0.036 0.000 1.016 461 N CA 1.557 54.681 53.050 0.123 0.000 0.879 461 N CB -0.432 38.135 38.487 0.133 0.000 0.965 461 N HN 0.530 nan 8.380 nan 0.000 0.438 462 D N 0.962 121.352 120.400 -0.017 0.000 2.120 462 D HA 0.043 4.688 4.640 0.008 0.000 0.202 462 D C 1.976 178.198 176.300 -0.130 0.000 0.972 462 D CA 0.763 54.729 54.000 -0.056 0.000 0.837 462 D CB -0.232 40.531 40.800 -0.062 0.000 0.989 462 D HN 0.170 nan 8.370 nan 0.000 0.469 463 A N 1.174 123.830 122.820 -0.274 0.000 1.908 463 A HA -0.167 4.158 4.320 0.008 0.000 0.218 463 A C 2.361 179.736 177.584 -0.348 0.000 1.181 463 A CA 1.022 52.673 52.037 -0.643 0.000 0.627 463 A CB -0.773 17.348 19.000 -1.466 0.000 0.818 463 A HN 0.166 nan 8.150 nan 0.000 0.445 464 I N -0.821 119.728 120.570 -0.036 0.000 2.058 464 I HA -0.257 3.918 4.170 0.008 0.000 0.235 464 I C 2.641 178.828 176.117 0.116 0.000 1.053 464 I CA 1.931 63.355 61.300 0.206 0.000 1.313 464 I CB -0.987 37.126 38.000 0.189 0.000 1.039 464 I HN 0.247 nan 8.210 nan 0.000 0.396 465 T N 0.387 114.970 114.554 0.048 0.000 2.714 465 T HA -0.214 4.141 4.350 0.008 0.000 0.268 465 T C 1.760 176.485 174.700 0.043 0.000 1.036 465 T CA 1.492 63.611 62.100 0.033 0.000 1.148 465 T CB -0.253 68.621 68.868 0.011 0.000 0.856 465 T HN 0.305 nan 8.240 nan 0.000 0.462 466 E N 0.767 120.981 120.200 0.025 0.000 2.107 466 E HA 0.067 4.422 4.350 0.008 0.000 0.191 466 E C 2.565 179.217 176.600 0.087 0.000 0.982 466 E CA 0.950 57.367 56.400 0.029 0.000 0.809 466 E CB -0.555 29.134 29.700 -0.019 0.000 0.756 466 E HN 0.537 nan 8.360 nan 0.000 0.459 467 A N 1.227 124.142 122.820 0.159 0.000 1.908 467 A HA -0.107 4.218 4.320 0.008 0.000 0.218 467 A C 2.476 180.229 177.584 0.281 0.000 1.181 467 A CA 2.019 54.214 52.037 0.264 0.000 0.627 467 A CB -1.132 18.106 19.000 0.397 0.000 0.818 467 A HN 0.335 nan 8.150 nan 0.000 0.445 468 G N -0.230 108.694 108.800 0.207 0.000 2.433 468 G HA2 -0.249 3.716 3.960 0.008 0.000 0.216 468 G HA3 -0.249 3.716 3.960 0.008 0.000 0.216 468 G C 1.659 176.663 174.900 0.172 0.000 1.186 468 G CA 1.117 46.329 45.100 0.187 0.000 0.779 468 G HN 0.589 nan 8.290 nan 0.000 0.543 469 K N -0.114 120.351 120.400 0.109 0.000 2.097 469 K HA -0.059 4.266 4.320 0.008 0.000 0.206 469 K C 2.688 179.325 176.600 0.062 0.000 1.049 469 K CA 1.511 57.842 56.287 0.074 0.000 0.933 469 K CB -0.300 32.226 32.500 0.044 0.000 0.717 469 K HN 0.208 nan 8.250 nan 0.000 0.442 470 T N 0.287 114.876 114.554 0.058 0.000 2.821 470 T HA -0.132 4.223 4.350 0.008 0.000 0.267 470 T C 1.489 176.136 174.700 -0.088 0.000 1.046 470 T CA 1.150 63.234 62.100 -0.027 0.000 1.139 470 T CB -0.256 68.579 68.868 -0.054 0.000 0.871 470 T HN 0.227 nan 8.240 nan 0.000 0.454 471 Y N 1.368 121.685 120.300 0.028 0.000 2.263 471 Y HA -0.023 4.532 4.550 0.008 0.000 0.292 471 Y C 2.535 178.454 175.900 0.032 0.000 1.130 471 Y CA 0.949 59.067 58.100 0.031 0.000 1.179 471 Y CB -0.044 38.471 38.460 0.091 0.000 0.998 471 Y HN 0.269 nan 8.280 nan 0.000 0.532 472 E N 0.029 120.336 120.200 0.178 0.000 2.118 472 E HA -0.236 4.119 4.350 0.008 0.000 0.195 472 E C 1.813 178.452 176.600 0.064 0.000 0.992 472 E CA 1.506 57.979 56.400 0.123 0.000 0.804 472 E CB -0.065 29.691 29.700 0.093 0.000 0.741 472 E HN 0.609 nan 8.360 nan 0.000 0.458 473 E N 0.229 120.441 120.200 0.020 0.000 2.152 473 E HA -0.121 4.233 4.350 0.008 0.000 0.192 473 E C 2.021 178.596 176.600 -0.042 0.000 0.983 473 E CA 0.618 57.011 56.400 -0.011 0.000 0.818 473 E CB 0.016 29.699 29.700 -0.030 0.000 0.758 473 E HN 0.332 nan 8.360 nan 0.000 0.467 474 I N 1.123 121.629 120.570 -0.106 0.000 2.546 474 I HA -0.176 3.999 4.170 0.008 0.000 0.255 474 I C 2.485 178.524 176.117 -0.129 0.000 1.163 474 I CA 0.494 61.672 61.300 -0.203 0.000 1.457 474 I CB -0.273 37.458 38.000 -0.448 0.000 1.092 474 I HN 0.064 nan 8.210 nan 0.000 0.434 475 A N 0.517 123.337 122.820 -0.000 0.000 1.898 475 A HA -0.164 4.161 4.320 0.008 0.000 0.216 475 A C 2.522 180.159 177.584 0.088 0.000 1.181 475 A CA 2.076 54.188 52.037 0.125 0.000 0.620 475 A CB -0.614 18.494 19.000 0.180 0.000 0.819 475 A HN 0.356 nan 8.150 nan 0.000 0.442 476 S N -0.448 115.285 115.700 0.055 0.000 2.345 476 S HA -0.123 4.352 4.470 0.008 0.000 0.220 476 S C 1.869 176.490 174.600 0.036 0.000 1.031 476 S CA 1.387 59.612 58.200 0.042 0.000 0.996 476 S CB -0.520 62.698 63.200 0.030 0.000 0.882 476 S HN 0.410 nan 8.310 nan 0.000 0.445 477 L N 1.676 122.922 121.223 0.038 0.000 2.043 477 L HA -0.136 4.209 4.340 0.008 0.000 0.212 477 L C 2.247 179.180 176.870 0.105 0.000 1.075 477 L CA 1.457 56.343 54.840 0.076 0.000 0.752 477 L CB -0.572 41.548 42.059 0.102 0.000 0.891 477 L HN 0.131 nan 8.230 nan 0.000 0.432 478 V N -0.619 119.375 119.914 0.133 0.000 2.244 478 V HA -0.283 3.842 4.120 0.008 0.000 0.244 478 V C 2.554 178.641 176.094 -0.012 0.000 1.042 478 V CA 1.705 64.087 62.300 0.136 0.000 1.006 478 V CB -1.124 30.829 31.823 0.217 0.000 0.641 478 V HN 0.560 nan 8.190 nan 0.000 0.446 479 A N -1.082 121.756 122.820 0.031 0.000 2.225 479 A HA -0.195 4.130 4.320 0.008 0.000 0.215 479 A C 2.039 179.603 177.584 -0.034 0.000 1.164 479 A CA 1.625 53.667 52.037 0.010 0.000 0.710 479 A CB -0.383 18.648 19.000 0.052 0.000 0.780 479 A HN 0.636 nan 8.150 nan 0.000 0.473 480 E N -1.271 118.888 120.200 -0.067 0.000 2.624 480 E HA 0.073 4.428 4.350 0.008 0.000 0.210 480 E C 1.121 177.615 176.600 -0.177 0.000 0.997 480 E CA -0.182 56.166 56.400 -0.086 0.000 0.999 480 E CB 0.044 29.720 29.700 -0.039 0.000 1.040 480 E HN 0.496 nan 8.360 nan 0.000 0.469 481 Q N -0.067 119.554 119.800 -0.298 0.000 2.165 481 Q HA 0.055 4.400 4.340 0.008 0.000 0.197 481 Q C -1.054 174.680 176.000 -0.442 0.000 0.952 481 Q CA 0.558 56.096 55.803 -0.442 0.000 0.848 481 Q CB -0.618 27.615 28.738 -0.842 0.000 0.931 481 Q HN 0.292 nan 8.270 nan 0.000 0.470 482 P HA -0.175 nan 4.420 nan 0.000 0.218 482 P C 0.575 177.468 177.300 -0.679 0.000 1.146 482 P CA 1.511 64.124 63.100 -0.811 0.000 0.820 482 P CB -0.070 30.715 31.700 -1.523 0.000 0.778 483 K N -0.664 119.483 120.400 -0.422 0.000 2.515 483 K HA -0.052 4.273 4.320 0.008 0.000 0.196 483 K C 1.408 177.854 176.600 -0.256 0.000 1.038 483 K CA 0.854 56.985 56.287 -0.259 0.000 0.967 483 K CB -0.077 32.341 32.500 -0.138 0.000 0.780 483 K HN 0.259 nan 8.250 nan 0.000 0.483 484 K N -0.092 120.194 120.400 -0.190 0.000 2.380 484 K HA -0.007 4.317 4.320 0.008 0.000 0.198 484 K C 0.231 176.935 176.600 0.172 0.000 1.070 484 K CA 0.731 57.012 56.287 -0.010 0.000 1.040 484 K CB 0.677 33.156 32.500 -0.036 0.000 0.903 484 K HN 0.157 nan 8.250 nan 0.000 0.549 485 D N -0.898 119.551 120.400 0.082 0.000 2.548 485 D HA -0.095 4.550 4.640 0.008 0.000 0.223 485 D C 1.455 177.942 176.300 0.312 0.000 1.346 485 D CA -0.439 53.754 54.000 0.322 0.000 1.318 485 D CB -0.596 40.316 40.800 0.187 0.000 1.669 485 D HN -0.101 nan 8.370 nan 0.000 0.416 486 L N 1.269 122.571 121.223 0.131 0.000 2.051 486 L HA -0.193 4.152 4.340 0.008 0.000 0.214 486 L C 2.298 179.147 176.870 -0.034 0.000 1.076 486 L CA 2.086 56.911 54.840 -0.025 0.000 0.758 486 L CB -0.967 40.932 42.059 -0.266 0.000 0.890 486 L HN 0.370 nan 8.230 nan 0.000 0.433 487 H N -1.023 117.911 119.070 -0.227 0.000 2.319 487 H HA -0.252 4.309 4.556 0.007 0.000 0.297 487 H C 2.134 177.400 175.328 -0.104 0.000 1.097 487 H CA 2.663 58.661 56.048 -0.083 0.000 1.285 487 H CB -0.313 29.257 29.762 -0.320 0.000 1.368 487 H HN 0.408 nan 8.280 nan 0.000 0.495 488 F N 0.348 120.402 119.950 0.174 0.000 2.146 488 F HA -0.127 4.406 4.527 0.010 0.000 0.298 488 F C 2.738 178.536 175.800 -0.003 0.000 1.096 488 F CA 0.723 58.783 58.000 0.100 0.000 1.275 488 F CB -0.856 38.236 39.000 0.154 0.000 1.008 488 F HN 0.157 nan 8.300 nan 0.000 0.480 489 L N -0.431 120.881 121.223 0.148 0.000 2.046 489 L HA -0.203 4.142 4.340 0.008 0.000 0.208 489 L C 2.174 179.027 176.870 -0.027 0.000 1.077 489 L CA 1.755 56.600 54.840 0.008 0.000 0.747 489 L CB -0.656 41.282 42.059 -0.203 0.000 0.896 489 L HN 0.037 nan 8.230 nan 0.000 0.432 490 M N -0.915 118.663 119.600 -0.036 0.000 2.077 490 M HA -0.144 4.341 4.480 0.008 0.000 0.261 490 M C 2.185 178.445 176.300 -0.066 0.000 1.070 490 M CA 1.433 56.696 55.300 -0.062 0.000 1.125 490 M CB -1.247 31.384 32.600 0.052 0.000 1.339 490 M HN 0.240 nan 8.290 nan 0.000 0.409 491 E N -0.102 120.063 120.200 -0.058 0.000 2.070 491 E HA -0.239 4.116 4.350 0.008 0.000 0.197 491 E C 2.252 178.888 176.600 0.060 0.000 1.004 491 E CA 1.456 57.862 56.400 0.010 0.000 0.805 491 E CB -1.036 28.615 29.700 -0.082 0.000 0.744 491 E HN 0.615 nan 8.360 nan 0.000 0.451 492 C N 1.853 121.179 119.300 0.045 0.000 2.413 492 C HA -0.112 4.352 4.460 0.008 0.000 0.276 492 C C 2.273 177.326 174.990 0.105 0.000 1.248 492 C CA 0.954 59.998 59.018 0.043 0.000 1.742 492 C CB -1.063 26.631 27.740 -0.077 0.000 2.017 492 C HN 0.336 nan 8.230 nan 0.000 0.481 493 N N -0.147 118.589 118.700 0.060 0.000 2.188 493 N HA -0.085 4.659 4.740 0.008 0.000 0.184 493 N C 1.602 177.149 175.510 0.061 0.000 1.018 493 N CA 1.243 54.351 53.050 0.098 0.000 0.858 493 N CB -0.730 37.752 38.487 -0.009 0.000 0.989 493 N HN 0.686 nan 8.380 nan 0.000 0.426 494 H N 1.234 120.327 119.070 0.038 0.000 2.293 494 H HA -0.076 4.485 4.556 0.007 0.000 0.300 494 H C 1.898 177.187 175.328 -0.065 0.000 1.082 494 H CA 1.204 57.246 56.048 -0.010 0.000 1.308 494 H CB -0.242 29.493 29.762 -0.045 0.000 1.375 494 H HN 0.418 nan 8.280 nan 0.000 0.495 495 E N 0.131 120.344 120.200 0.021 0.000 2.114 495 E HA -0.240 4.115 4.350 0.008 0.000 0.199 495 E C 1.804 178.031 176.600 -0.622 0.000 1.008 495 E CA 1.411 57.636 56.400 -0.293 0.000 0.810 495 E CB -0.130 29.399 29.700 -0.286 0.000 0.739 495 E HN 0.428 nan 8.360 nan 0.000 0.456 496 Y N 0.357 120.498 120.300 -0.264 0.000 2.314 496 Y HA -0.053 4.502 4.550 0.008 0.000 0.293 496 Y C 2.320 178.268 175.900 0.080 0.000 1.129 496 Y CA 1.095 59.153 58.100 -0.070 0.000 1.201 496 Y CB 0.021 38.618 38.460 0.227 0.000 0.999 496 Y HN -0.061 nan 8.280 nan 0.000 0.541 497 K N 0.350 120.859 120.400 0.181 0.000 2.147 497 K HA -0.140 4.184 4.320 0.008 0.000 0.205 497 K C 2.169 178.847 176.600 0.129 0.000 1.049 497 K CA 1.219 57.605 56.287 0.164 0.000 0.936 497 K CB -0.546 32.035 32.500 0.135 0.000 0.722 497 K HN 0.456 nan 8.250 nan 0.000 0.446 498 G N 0.456 109.270 108.800 0.023 0.000 2.414 498 G HA2 -0.211 3.754 3.960 0.008 0.000 0.215 498 G HA3 -0.211 3.754 3.960 0.008 0.000 0.215 498 G C 1.507 176.492 174.900 0.142 0.000 1.188 498 G CA 0.506 45.615 45.100 0.016 0.000 0.783 498 G HN 0.301 nan 8.290 nan 0.000 0.537 499 F N 0.596 120.630 119.950 0.141 0.000 2.126 499 F HA -0.058 4.475 4.527 0.010 0.000 0.299 499 F C 2.666 178.585 175.800 0.199 0.000 1.096 499 F CA 0.284 58.371 58.000 0.145 0.000 1.255 499 F CB -0.245 38.932 39.000 0.294 0.000 0.997 499 F HN 0.041 nan 8.300 nan 0.000 0.479 500 L N -0.092 121.434 121.223 0.505 0.000 2.046 500 L HA -0.152 4.193 4.340 0.008 0.000 0.208 500 L C 2.816 179.890 176.870 0.340 0.000 1.077 500 L CA 1.322 56.451 54.840 0.481 0.000 0.747 500 L CB -1.447 40.816 42.059 0.341 0.000 0.896 500 L HN 0.207 nan 8.230 nan 0.000 0.432 501 G N -0.884 108.047 108.800 0.218 0.000 2.516 501 G HA2 -0.237 3.728 3.960 0.008 0.000 0.221 501 G HA3 -0.237 3.728 3.960 0.008 0.000 0.221 501 G C 1.453 176.416 174.900 0.105 0.000 1.107 501 G CA 0.947 46.134 45.100 0.145 0.000 0.747 501 G HN 0.453 nan 8.290 nan 0.000 0.567 502 C N -0.367 118.966 119.300 0.055 0.000 2.495 502 C HA 0.230 4.695 4.460 0.008 0.000 0.275 502 C C 2.319 177.196 174.990 -0.188 0.000 1.392 502 C CA -0.258 58.703 59.018 -0.096 0.000 1.766 502 C CB -1.186 26.425 27.740 -0.214 0.000 1.933 502 C HN 0.445 nan 8.230 nan 0.000 0.519 503 F N 1.530 121.491 119.950 0.019 0.000 2.293 503 F HA -0.021 4.511 4.527 0.008 0.000 0.300 503 F C -0.149 175.651 175.800 -0.000 0.000 1.086 503 F CA 1.171 59.163 58.000 -0.012 0.000 1.375 503 F CB -1.933 37.045 39.000 -0.037 0.000 1.045 503 F HN 0.177 nan 8.300 nan 0.000 0.516 504 P HA -0.172 nan 4.420 nan 0.000 0.216 504 P C 1.019 178.365 177.300 0.076 0.000 1.153 504 P CA 1.798 64.961 63.100 0.104 0.000 0.858 504 P CB 0.038 31.787 31.700 0.082 0.000 0.789 505 D N -1.173 119.257 120.400 0.049 0.000 2.091 505 D HA -0.066 4.579 4.640 0.008 0.000 0.199 505 D C 2.043 178.380 176.300 0.061 0.000 0.980 505 D CA 0.908 54.932 54.000 0.041 0.000 0.831 505 D CB -0.820 39.987 40.800 0.012 0.000 0.987 505 D HN 0.138 nan 8.370 nan 0.000 0.460 506 I N 0.837 121.423 120.570 0.026 0.000 2.118 506 I HA -0.273 3.902 4.170 0.008 0.000 0.241 506 I C 2.429 178.584 176.117 0.063 0.000 1.070 506 I CA 1.087 62.415 61.300 0.046 0.000 1.327 506 I CB -0.379 37.573 38.000 -0.081 0.000 1.034 506 I HN -0.037 nan 8.210 nan 0.000 0.405 507 I N 0.935 121.541 120.570 0.062 0.000 2.286 507 I HA -0.189 3.986 4.170 0.008 0.000 0.248 507 I C 2.667 178.845 176.117 0.102 0.000 1.115 507 I CA 1.555 62.886 61.300 0.051 0.000 1.392 507 I CB -0.794 37.254 38.000 0.080 0.000 1.065 507 I HN 0.278 nan 8.210 nan 0.000 0.418 508 G N -0.017 108.842 108.800 0.098 0.000 2.448 508 G HA2 -0.193 3.772 3.960 0.008 0.000 0.219 508 G HA3 -0.193 3.772 3.960 0.008 0.000 0.219 508 G C 1.637 176.603 174.900 0.110 0.000 1.127 508 G CA 1.326 46.480 45.100 0.090 0.000 0.766 508 G HN 0.305 nan 8.290 nan 0.000 0.552 509 T N -0.303 114.344 114.554 0.154 0.000 2.896 509 T HA 0.017 4.371 4.350 0.008 0.000 0.263 509 T C 1.962 176.776 174.700 0.191 0.000 1.050 509 T CA 0.757 62.961 62.100 0.173 0.000 1.140 509 T CB -0.294 68.708 68.868 0.224 0.000 0.877 509 T HN 0.458 nan 8.240 nan 0.000 0.457 510 H N 0.948 120.046 119.070 0.047 0.000 2.395 510 H HA 0.076 4.638 4.556 0.009 0.000 0.299 510 H C 2.381 177.713 175.328 0.007 0.000 1.070 510 H CA 0.723 56.776 56.048 0.008 0.000 1.356 510 H CB 0.200 29.975 29.762 0.021 0.000 1.401 510 H HN 0.152 nan 8.280 nan 0.000 0.524 511 K N 0.485 120.979 120.400 0.157 0.000 2.063 511 K HA -0.096 4.229 4.320 0.008 0.000 0.208 511 K C 2.399 179.034 176.600 0.058 0.000 1.048 511 K CA 1.078 57.417 56.287 0.087 0.000 0.928 511 K CB -0.518 32.026 32.500 0.073 0.000 0.713 511 K HN 0.314 nan 8.250 nan 0.000 0.442 512 G N 0.951 109.788 108.800 0.061 0.000 2.408 512 G HA2 -0.213 3.752 3.960 0.008 0.000 0.217 512 G HA3 -0.213 3.752 3.960 0.008 0.000 0.217 512 G C 1.671 176.587 174.900 0.027 0.000 1.150 512 G CA 1.027 46.152 45.100 0.042 0.000 0.776 512 G HN 0.366 nan 8.290 nan 0.000 0.542 513 A N 0.870 123.700 122.820 0.017 0.000 1.877 513 A HA 0.052 4.377 4.320 0.008 0.000 0.216 513 A C 2.381 179.956 177.584 -0.015 0.000 1.186 513 A CA 1.265 53.293 52.037 -0.014 0.000 0.620 513 A CB -0.351 18.596 19.000 -0.089 0.000 0.822 513 A HN 0.369 nan 8.150 nan 0.000 0.443 514 I N -0.781 119.784 120.570 -0.008 0.000 2.394 514 I HA -0.215 3.960 4.170 0.008 0.000 0.251 514 I C 2.528 178.646 176.117 0.002 0.000 1.136 514 I CA 1.657 62.955 61.300 -0.004 0.000 1.425 514 I CB -0.292 37.714 38.000 0.009 0.000 1.079 514 I HN 0.537 nan 8.210 nan 0.000 0.425 515 E N 1.318 121.524 120.200 0.010 0.000 2.107 515 E HA -0.263 4.092 4.350 0.008 0.000 0.191 515 E C 2.035 178.638 176.600 0.006 0.000 0.982 515 E CA 1.014 57.420 56.400 0.010 0.000 0.809 515 E CB 0.169 29.879 29.700 0.016 0.000 0.756 515 E HN 0.091 nan 8.360 nan 0.000 0.459 516 K N -0.070 120.333 120.400 0.005 0.000 2.365 516 K HA -0.016 4.309 4.320 0.008 0.000 0.199 516 K C 1.507 178.104 176.600 -0.005 0.000 1.045 516 K CA 0.537 56.826 56.287 0.002 0.000 0.962 516 K CB 0.157 32.661 32.500 0.006 0.000 0.759 516 K HN 0.023 nan 8.250 nan 0.000 0.469 517 V N 0.500 120.410 119.914 -0.008 0.000 3.406 517 V HA -0.027 4.098 4.120 0.008 0.000 0.263 517 V C 1.600 177.688 176.094 -0.010 0.000 1.172 517 V CA 0.998 63.290 62.300 -0.013 0.000 1.140 517 V CB -0.214 31.599 31.823 -0.017 0.000 0.784 517 V HN 0.249 nan 8.190 nan 0.000 0.467 518 K N 0.249 120.646 120.400 -0.005 0.000 2.167 518 K HA -0.067 4.258 4.320 0.008 0.000 0.203 518 K C 1.726 178.324 176.600 -0.004 0.000 1.052 518 K CA 0.965 57.250 56.287 -0.004 0.000 0.956 518 K CB 0.004 32.503 32.500 -0.001 0.000 0.735 518 K HN 0.540 nan 8.250 nan 0.000 0.451 519 E N 0.908 121.105 120.200 -0.004 0.000 2.511 519 E HA -0.090 4.265 4.350 0.008 0.000 0.196 519 E C 1.757 178.353 176.600 -0.007 0.000 1.066 519 E CA 0.566 56.964 56.400 -0.004 0.000 0.871 519 E CB 0.070 29.768 29.700 -0.003 0.000 0.863 519 E HN 0.280 nan 8.360 nan 0.000 0.520 520 S N 2.077 117.771 115.700 -0.009 0.000 2.392 520 S HA -0.294 4.181 4.470 0.008 0.000 0.225 520 S C 1.620 176.214 174.600 -0.010 0.000 1.041 520 S CA 1.507 59.700 58.200 -0.012 0.000 1.100 520 S CB -0.535 62.656 63.200 -0.014 0.000 1.029 520 S HN 0.152 nan 8.310 nan 0.000 0.424 521 D N 1.622 122.017 120.400 -0.008 0.000 2.126 521 D HA -0.158 4.487 4.640 0.008 0.000 0.190 521 D C 2.012 178.308 176.300 -0.006 0.000 1.001 521 D CA 1.477 55.473 54.000 -0.006 0.000 0.841 521 D CB -0.410 40.387 40.800 -0.005 0.000 0.949 521 D HN 0.332 nan 8.370 nan 0.000 0.446 522 K N 0.947 121.344 120.400 -0.005 0.000 2.113 522 K HA -0.143 4.182 4.320 0.008 0.000 0.208 522 K C 2.382 178.979 176.600 -0.005 0.000 1.047 522 K CA 0.721 57.006 56.287 -0.004 0.000 0.928 522 K CB -0.520 31.978 32.500 -0.003 0.000 0.716 522 K HN 0.229 nan 8.250 nan 0.000 0.446 523 L N -0.054 121.166 121.223 -0.006 0.000 1.993 523 L HA -0.164 4.181 4.340 0.008 0.000 0.206 523 L C 2.490 179.355 176.870 -0.007 0.000 1.074 523 L CA 0.823 55.659 54.840 -0.007 0.000 0.746 523 L CB -0.625 41.429 42.059 -0.009 0.000 0.896 523 L HN -0.134 nan 8.230 nan 0.000 0.435 524 V N 0.416 120.325 119.914 -0.009 0.000 2.439 524 V HA -0.373 3.751 4.120 0.008 0.000 0.253 524 V C 2.652 178.742 176.094 -0.007 0.000 1.074 524 V CA 1.997 64.292 62.300 -0.008 0.000 1.076 524 V CB -1.069 30.749 31.823 -0.009 0.000 0.664 524 V HN 0.534 nan 8.190 nan 0.000 0.461 525 A N 0.384 123.201 122.820 -0.006 0.000 1.930 525 A HA -0.126 4.199 4.320 0.008 0.000 0.215 525 A C 2.273 179.854 177.584 -0.004 0.000 1.176 525 A CA 1.726 53.761 52.037 -0.004 0.000 0.632 525 A CB -0.723 18.275 19.000 -0.004 0.000 0.819 525 A HN 0.625 nan 8.150 nan 0.000 0.445 526 T N -3.320 111.231 114.554 -0.004 0.000 3.284 526 T HA 0.194 4.549 4.350 0.008 0.000 0.252 526 T C 0.601 175.298 174.700 -0.004 0.000 1.144 526 T CA 0.774 62.872 62.100 -0.004 0.000 1.021 526 T CB -0.599 68.267 68.868 -0.003 0.000 0.984 526 T HN 0.473 nan 8.240 nan 0.000 0.545 527 S N 0.155 115.852 115.700 -0.005 0.000 3.473 527 S HA -0.181 4.294 4.470 0.008 0.000 0.339 527 S C 1.168 175.765 174.600 -0.006 0.000 1.148 527 S CA 1.104 59.300 58.200 -0.005 0.000 0.969 527 S CB -1.271 61.926 63.200 -0.005 0.000 0.936 527 S HN 0.590 nan 8.310 nan 0.000 0.530 528 K N 0.533 120.929 120.400 -0.007 0.000 2.098 528 K HA 0.304 4.629 4.320 0.008 0.000 0.203 528 K C 1.096 177.690 176.600 -0.010 0.000 1.051 528 K CA 1.445 57.727 56.287 -0.007 0.000 0.957 528 K CB 0.154 32.649 32.500 -0.007 0.000 0.738 528 K HN 0.832 nan 8.250 nan 0.000 0.447 529 I N -3.783 116.781 120.570 -0.011 0.000 3.457 529 I HA 0.476 4.651 4.170 0.008 0.000 0.307 529 I C -0.245 175.864 176.117 -0.013 0.000 1.138 529 I CA -1.197 60.095 61.300 -0.014 0.000 0.974 529 I CB 1.994 39.983 38.000 -0.018 0.000 1.324 529 I HN -0.104 nan 8.210 nan 0.000 0.485 530 T N -0.682 113.863 114.554 -0.015 0.000 2.950 530 T HA 0.376 4.731 4.350 0.008 0.000 0.288 530 T C 0.651 175.342 174.700 -0.015 0.000 1.035 530 T CA -0.667 61.425 62.100 -0.014 0.000 1.028 530 T CB 1.771 70.632 68.868 -0.013 0.000 1.109 530 T HN 0.703 nan 8.240 nan 0.000 0.514 531 L N 0.795 122.011 121.223 -0.012 0.000 2.081 531 L HA -0.078 4.267 4.340 0.008 0.000 0.212 531 L C 2.812 179.673 176.870 -0.015 0.000 1.080 531 L CA 1.787 56.619 54.840 -0.012 0.000 0.754 531 L CB -0.715 41.338 42.059 -0.009 0.000 0.893 531 L HN 0.750 nan 8.230 nan 0.000 0.433 532 Q N -0.634 119.156 119.800 -0.016 0.000 2.079 532 Q HA -0.193 4.152 4.340 0.008 0.000 0.200 532 Q C 1.879 177.863 176.000 -0.026 0.000 0.974 532 Q CA 1.721 57.513 55.803 -0.018 0.000 0.840 532 Q CB -0.170 28.558 28.738 -0.016 0.000 0.898 532 Q HN 0.589 nan 8.270 nan 0.000 0.430 533 D N 0.262 120.646 120.400 -0.027 0.000 2.117 533 D HA -0.160 4.485 4.640 0.008 0.000 0.197 533 D C 1.764 178.040 176.300 -0.040 0.000 0.987 533 D CA 0.832 54.810 54.000 -0.036 0.000 0.829 533 D CB 0.014 40.795 40.800 -0.032 0.000 0.961 533 D HN 0.080 nan 8.370 nan 0.000 0.460 534 K N 1.171 121.553 120.400 -0.030 0.000 2.002 534 K HA -0.145 4.180 4.320 0.008 0.000 0.209 534 K C 1.928 178.511 176.600 -0.029 0.000 1.048 534 K CA 1.226 57.496 56.287 -0.027 0.000 0.930 534 K CB -0.278 32.211 32.500 -0.019 0.000 0.714 534 K HN 0.213 nan 8.250 nan 0.000 0.438 535 Q N 0.193 119.979 119.800 -0.024 0.000 2.291 535 Q HA -0.108 4.237 4.340 0.008 0.000 0.206 535 Q C 1.825 177.808 176.000 -0.028 0.000 0.976 535 Q CA 0.980 56.772 55.803 -0.020 0.000 0.875 535 Q CB -0.066 28.664 28.738 -0.014 0.000 0.927 535 Q HN 0.327 nan 8.270 nan 0.000 0.450 536 N N 0.515 119.189 118.700 -0.043 0.000 2.109 536 N HA -0.053 4.692 4.740 0.008 0.000 0.188 536 N C 1.717 177.176 175.510 -0.086 0.000 1.034 536 N CA 1.067 54.078 53.050 -0.065 0.000 0.846 536 N CB -0.141 38.295 38.487 -0.084 0.000 1.010 536 N HN 0.260 nan 8.380 nan 0.000 0.425 537 M N 0.494 120.042 119.600 -0.088 0.000 2.143 537 M HA -0.179 4.305 4.480 0.008 0.000 0.258 537 M C 2.016 178.281 176.300 -0.058 0.000 1.071 537 M CA 1.260 56.506 55.300 -0.090 0.000 1.088 537 M CB -0.224 32.338 32.600 -0.063 0.000 1.360 537 M HN -0.055 nan 8.290 nan 0.000 0.404 538 V N 0.989 120.882 119.914 -0.036 0.000 2.239 538 V HA -0.258 3.866 4.120 0.008 0.000 0.242 538 V C 2.224 178.321 176.094 0.004 0.000 1.038 538 V CA 2.194 64.486 62.300 -0.014 0.000 1.002 538 V CB -0.896 30.923 31.823 -0.007 0.000 0.641 538 V HN 0.525 nan 8.190 nan 0.000 0.449 539 K N 0.627 121.031 120.400 0.006 0.000 2.211 539 K HA -0.191 4.134 4.320 0.008 0.000 0.204 539 K C 2.103 178.733 176.600 0.050 0.000 1.047 539 K CA 1.536 57.843 56.287 0.033 0.000 0.935 539 K CB -0.354 32.158 32.500 0.020 0.000 0.728 539 K HN 0.376 nan 8.250 nan 0.000 0.452 540 R N 0.742 121.246 120.500 0.008 0.000 2.075 540 R HA 0.009 4.354 4.340 0.008 0.000 0.226 540 R C 2.364 178.740 176.300 0.127 0.000 1.114 540 R CA 0.957 57.080 56.100 0.038 0.000 0.972 540 R CB -0.390 29.771 30.300 -0.231 0.000 0.869 540 R HN 0.076 nan 8.270 nan 0.000 0.437 541 V N 0.854 120.789 119.914 0.035 0.000 3.217 541 V HA -0.148 3.977 4.120 0.008 0.000 0.264 541 V C 2.208 178.277 176.094 -0.042 0.000 1.135 541 V CA 1.627 63.909 62.300 -0.031 0.000 1.142 541 V CB 0.142 31.935 31.823 -0.051 0.000 0.754 541 V HN 0.289 nan 8.190 nan 0.000 0.484 542 S N -0.018 115.705 115.700 0.038 0.000 2.357 542 S HA -0.120 4.355 4.470 0.008 0.000 0.221 542 S C 1.875 176.605 174.600 0.217 0.000 1.031 542 S CA 1.708 59.962 58.200 0.091 0.000 0.982 542 S CB -0.380 62.927 63.200 0.178 0.000 0.853 542 S HN 0.615 nan 8.310 nan 0.000 0.458 543 I N 1.475 122.189 120.570 0.239 0.000 2.236 543 I HA -0.291 3.884 4.170 0.008 0.000 0.249 543 I C 2.595 178.822 176.117 0.183 0.000 1.102 543 I CA 1.643 63.109 61.300 0.277 0.000 1.365 543 I CB -0.437 37.707 38.000 0.240 0.000 1.051 543 I HN 0.405 nan 8.210 nan 0.000 0.420 544 M N -0.336 119.196 119.600 -0.114 0.000 2.080 544 M HA -0.231 4.254 4.480 0.008 0.000 0.260 544 M C 2.625 178.892 176.300 -0.055 0.000 1.068 544 M CA 1.939 56.956 55.300 -0.472 0.000 1.109 544 M CB -0.499 31.518 32.600 -0.971 0.000 1.342 544 M HN 0.213 nan 8.290 nan 0.000 0.405 545 S N -0.363 115.312 115.700 -0.040 0.000 2.359 545 S HA -0.188 4.287 4.470 0.008 0.000 0.224 545 S C 1.782 176.381 174.600 -0.002 0.000 1.035 545 S CA 1.494 59.690 58.200 -0.008 0.000 1.018 545 S CB -0.430 62.683 63.200 -0.145 0.000 0.876 545 S HN 0.444 nan 8.310 nan 0.000 0.448 546 Y N 1.456 121.776 120.300 0.033 0.000 2.207 546 Y HA -0.136 4.418 4.550 0.008 0.000 0.287 546 Y C 2.684 178.551 175.900 -0.055 0.000 1.156 546 Y CA 1.090 59.186 58.100 -0.007 0.000 1.182 546 Y CB -0.540 37.924 38.460 0.007 0.000 0.979 546 Y HN 0.393 nan 8.280 nan 0.000 0.521 547 A N -0.510 122.455 122.820 0.241 0.000 1.929 547 A HA -0.132 4.193 4.320 0.008 0.000 0.216 547 A C 2.103 179.806 177.584 0.199 0.000 1.176 547 A CA 1.346 53.527 52.037 0.239 0.000 0.628 547 A CB -0.902 18.480 19.000 0.636 0.000 0.816 547 A HN 0.414 nan 8.150 nan 0.000 0.444 548 L N 0.073 121.472 121.223 0.294 0.000 2.017 548 L HA -0.195 4.149 4.340 0.008 0.000 0.208 548 L C 2.484 179.401 176.870 0.078 0.000 1.073 548 L CA 2.372 57.352 54.840 0.232 0.000 0.745 548 L CB -0.802 41.393 42.059 0.227 0.000 0.894 548 L HN 0.512 nan 8.230 nan 0.000 0.432 549 Q N -0.606 119.202 119.800 0.013 0.000 2.124 549 Q HA -0.168 4.177 4.340 0.008 0.000 0.202 549 Q C 2.254 178.195 176.000 -0.099 0.000 0.977 549 Q CA 1.551 57.335 55.803 -0.032 0.000 0.850 549 Q CB -0.452 28.257 28.738 -0.048 0.000 0.901 549 Q HN 0.684 nan 8.270 nan 0.000 0.429 550 A N 1.131 123.781 122.820 -0.283 0.000 1.908 550 A HA -0.241 4.084 4.320 0.008 0.000 0.218 550 A C 2.030 179.306 177.584 -0.513 0.000 1.181 550 A CA 1.613 53.244 52.037 -0.677 0.000 0.627 550 A CB -0.383 17.673 19.000 -1.574 0.000 0.818 550 A HN 0.187 nan 8.150 nan 0.000 0.445 551 E N -0.504 119.614 120.200 -0.137 0.000 2.047 551 E HA -0.136 4.219 4.350 0.008 0.000 0.191 551 E C 2.073 178.835 176.600 0.269 0.000 0.987 551 E CA 1.163 57.752 56.400 0.315 0.000 0.799 551 E CB -0.352 29.581 29.700 0.388 0.000 0.752 551 E HN 0.437 nan 8.360 nan 0.000 0.449 552 M N 0.293 119.972 119.600 0.132 0.000 2.065 552 M HA -0.153 4.332 4.480 0.008 0.000 0.259 552 M C 2.069 178.422 176.300 0.089 0.000 1.069 552 M CA 1.457 56.774 55.300 0.028 0.000 1.110 552 M CB -1.533 31.029 32.600 -0.063 0.000 1.328 552 M HN 0.102 nan 8.290 nan 0.000 0.405 553 N N -0.638 118.145 118.700 0.138 0.000 2.258 553 N HA -0.226 4.519 4.740 0.008 0.000 0.187 553 N C 1.626 177.283 175.510 0.244 0.000 1.012 553 N CA 1.338 54.507 53.050 0.199 0.000 0.870 553 N CB -0.120 38.453 38.487 0.143 0.000 0.977 553 N HN 0.439 nan 8.380 nan 0.000 0.434 554 H N -1.507 117.675 119.070 0.186 0.000 2.448 554 H HA 0.044 4.605 4.556 0.008 0.000 0.292 554 H C 1.657 177.107 175.328 0.204 0.000 1.035 554 H CA 0.988 57.176 56.048 0.235 0.000 1.349 554 H CB -0.263 29.670 29.762 0.285 0.000 1.425 554 H HN 0.228 nan 8.280 nan 0.000 0.539 555 F N 0.810 120.785 119.950 0.042 0.000 2.014 555 F HA -0.196 4.335 4.527 0.007 0.000 0.295 555 F C 2.380 178.197 175.800 0.029 0.000 1.145 555 F CA 1.976 59.965 58.000 -0.019 0.000 1.178 555 F CB -0.699 38.269 39.000 -0.055 0.000 0.972 555 F HN 0.241 nan 8.300 nan 0.000 0.476 556 H N -0.526 118.632 119.070 0.146 0.000 2.357 556 H HA -0.187 4.374 4.556 0.008 0.000 0.296 556 H C 2.628 177.935 175.328 -0.034 0.000 1.108 556 H CA 1.597 57.638 56.048 -0.011 0.000 1.273 556 H CB -1.142 28.618 29.762 -0.005 0.000 1.367 556 H HN 0.356 nan 8.280 nan 0.000 0.498 557 S N 0.441 116.216 115.700 0.125 0.000 2.359 557 S HA -0.177 4.298 4.470 0.008 0.000 0.222 557 S C 1.999 176.606 174.600 0.012 0.000 1.038 557 S CA 1.574 59.809 58.200 0.059 0.000 1.051 557 S CB -0.081 63.124 63.200 0.008 0.000 0.944 557 S HN 0.484 nan 8.310 nan 0.000 0.433 558 N N 0.777 119.424 118.700 -0.089 0.000 2.270 558 N HA -0.081 4.664 4.740 0.008 0.000 0.181 558 N C 2.024 177.579 175.510 0.075 0.000 1.016 558 N CA 0.835 53.853 53.050 -0.053 0.000 0.870 558 N CB -0.380 37.994 38.487 -0.189 0.000 0.979 558 N HN 0.528 nan 8.380 nan 0.000 0.431 559 R N 1.585 122.074 120.500 -0.018 0.000 2.080 559 R HA -0.050 4.295 4.340 0.008 0.000 0.236 559 R C 2.201 178.550 176.300 0.083 0.000 1.137 559 R CA 1.163 57.245 56.100 -0.030 0.000 0.943 559 R CB -0.353 29.837 30.300 -0.184 0.000 0.846 559 R HN 0.094 nan 8.270 nan 0.000 0.431 560 I N 0.076 120.698 120.570 0.088 0.000 2.335 560 I HA -0.306 3.869 4.170 0.008 0.000 0.251 560 I C 2.220 178.395 176.117 0.096 0.000 1.129 560 I CA 1.451 62.805 61.300 0.090 0.000 1.402 560 I CB -0.344 37.697 38.000 0.069 0.000 1.069 560 I HN 0.340 nan 8.210 nan 0.000 0.424 561 Y N 1.549 121.853 120.300 0.007 0.000 2.206 561 Y HA -0.229 4.326 4.550 0.008 0.000 0.292 561 Y C 2.308 178.201 175.900 -0.012 0.000 1.123 561 Y CA 1.521 59.620 58.100 -0.002 0.000 1.142 561 Y CB -0.097 38.356 38.460 -0.012 0.000 1.006 561 Y HN 0.126 nan 8.280 nan 0.000 0.518 562 D N -0.326 120.227 120.400 0.256 0.000 2.092 562 D HA -0.252 4.393 4.640 0.008 0.000 0.193 562 D C 1.969 178.167 176.300 -0.169 0.000 0.994 562 D CA 2.043 56.091 54.000 0.080 0.000 0.828 562 D CB -0.681 40.154 40.800 0.058 0.000 0.963 562 D HN 0.452 nan 8.370 nan 0.000 0.450 563 Y N 0.719 120.978 120.300 -0.069 0.000 2.293 563 Y HA -0.156 4.399 4.550 0.007 0.000 0.291 563 Y C 2.195 178.046 175.900 -0.081 0.000 1.137 563 Y CA 0.984 59.028 58.100 -0.095 0.000 1.202 563 Y CB -0.221 38.157 38.460 -0.136 0.000 0.990 563 Y HN -0.049 nan 8.280 nan 0.000 0.537 564 N N -0.430 118.277 118.700 0.010 0.000 2.453 564 N HA -0.127 4.618 4.740 0.008 0.000 0.183 564 N C 1.329 176.764 175.510 -0.125 0.000 1.041 564 N CA 1.471 54.484 53.050 -0.062 0.000 0.900 564 N CB -0.027 38.391 38.487 -0.115 0.000 0.961 564 N HN 0.146 nan 8.380 nan 0.000 0.443 565 S N -1.272 114.326 115.700 -0.170 0.000 2.460 565 S HA 0.041 4.516 4.470 0.008 0.000 0.226 565 S C 1.894 176.454 174.600 -0.067 0.000 1.057 565 S CA 0.326 58.426 58.200 -0.166 0.000 0.948 565 S CB -0.322 62.749 63.200 -0.216 0.000 0.822 565 S HN 0.203 nan 8.310 nan 0.000 0.512 566 V N 2.958 122.849 119.914 -0.039 0.000 2.323 566 V HA -0.053 4.072 4.120 0.008 0.000 0.244 566 V C 1.885 178.031 176.094 0.087 0.000 1.041 566 V CA 1.416 63.728 62.300 0.020 0.000 1.025 566 V CB -0.541 31.285 31.823 0.005 0.000 0.656 566 V HN 0.481 nan 8.190 nan 0.000 0.451 567 I N -0.198 120.426 120.570 0.090 0.000 2.163 567 I HA -0.220 3.955 4.170 0.008 0.000 0.243 567 I C 2.813 179.001 176.117 0.119 0.000 1.085 567 I CA 1.854 63.237 61.300 0.139 0.000 1.347 567 I CB -0.677 37.391 38.000 0.114 0.000 1.044 567 I HN 0.248 nan 8.210 nan 0.000 0.408 568 R N 0.896 121.424 120.500 0.047 0.000 2.139 568 R HA -0.218 4.127 4.340 0.008 0.000 0.243 568 R C 2.251 178.562 176.300 0.019 0.000 1.145 568 R CA 1.597 57.706 56.100 0.015 0.000 0.976 568 R CB -0.456 29.825 30.300 -0.031 0.000 0.866 568 R HN 0.312 nan 8.270 nan 0.000 0.449 569 L N -0.331 120.912 121.223 0.033 0.000 2.095 569 L HA -0.114 4.231 4.340 0.008 0.000 0.204 569 L C 2.143 179.066 176.870 0.088 0.000 1.080 569 L CA 1.549 56.402 54.840 0.021 0.000 0.759 569 L CB -0.857 41.184 42.059 -0.029 0.000 0.914 569 L HN 0.090 nan 8.230 nan 0.000 0.439 570 Y N 0.142 120.462 120.300 0.035 0.000 2.128 570 Y HA -0.263 4.291 4.550 0.007 0.000 0.284 570 Y C 2.147 178.064 175.900 0.028 0.000 1.154 570 Y CA 2.172 60.303 58.100 0.051 0.000 1.149 570 Y CB -0.500 37.995 38.460 0.058 0.000 0.976 570 Y HN 0.197 nan 8.280 nan 0.000 0.505 571 L N 0.005 121.199 121.223 -0.048 0.000 1.970 571 L HA -0.264 4.081 4.340 0.008 0.000 0.212 571 L C 2.467 179.269 176.870 -0.114 0.000 1.071 571 L CA 2.035 56.803 54.840 -0.120 0.000 0.751 571 L CB -0.816 41.244 42.059 0.001 0.000 0.889 571 L HN 0.224 nan 8.230 nan 0.000 0.432 572 E N -0.408 119.760 120.200 -0.054 0.000 2.108 572 E HA -0.300 4.055 4.350 0.008 0.000 0.203 572 E C 2.323 178.887 176.600 -0.059 0.000 1.022 572 E CA 1.433 57.807 56.400 -0.042 0.000 0.823 572 E CB -0.119 29.564 29.700 -0.028 0.000 0.744 572 E HN 0.445 nan 8.360 nan 0.000 0.456 573 Q N 0.127 119.879 119.800 -0.081 0.000 2.079 573 Q HA -0.143 4.202 4.340 0.008 0.000 0.200 573 Q C 2.207 178.119 176.000 -0.146 0.000 0.974 573 Q CA 1.037 56.787 55.803 -0.088 0.000 0.840 573 Q CB -0.120 28.583 28.738 -0.058 0.000 0.898 573 Q HN 0.338 nan 8.270 nan 0.000 0.430 574 Q N 0.020 119.663 119.800 -0.262 0.000 2.002 574 Q HA -0.121 4.224 4.340 0.008 0.000 0.204 574 Q C 2.359 178.276 176.000 -0.139 0.000 0.988 574 Q CA 1.224 56.850 55.803 -0.294 0.000 0.843 574 Q CB -0.759 27.750 28.738 -0.383 0.000 0.908 574 Q HN 0.210 nan 8.270 nan 0.000 0.420 575 V N 1.682 121.563 119.914 -0.055 0.000 2.222 575 V HA -0.363 3.762 4.120 0.008 0.000 0.252 575 V C 2.463 178.567 176.094 0.017 0.000 1.060 575 V CA 2.470 64.784 62.300 0.023 0.000 1.027 575 V CB -0.876 30.953 31.823 0.010 0.000 0.644 575 V HN 0.472 nan 8.190 nan 0.000 0.448 576 Q N -1.463 118.337 119.800 -0.001 0.000 2.197 576 Q HA -0.261 4.084 4.340 0.008 0.000 0.207 576 Q C 2.080 178.097 176.000 0.028 0.000 0.984 576 Q CA 2.154 57.962 55.803 0.009 0.000 0.869 576 Q CB -0.336 28.405 28.738 0.006 0.000 0.906 576 Q HN 0.701 nan 8.270 nan 0.000 0.426 577 F N 0.210 120.043 119.950 -0.195 0.000 2.051 577 F HA -0.255 4.276 4.527 0.006 0.000 0.296 577 F C 1.746 177.433 175.800 -0.189 0.000 1.122 577 F CA 1.564 59.405 58.000 -0.265 0.000 1.201 577 F CB -0.842 37.876 39.000 -0.470 0.000 0.978 577 F HN 0.048 nan 8.300 nan 0.000 0.472 578 Y N 0.018 120.166 120.300 -0.255 0.000 2.224 578 Y HA -0.252 4.302 4.550 0.006 0.000 0.289 578 Y C 2.564 178.322 175.900 -0.237 0.000 1.146 578 Y CA 1.048 58.936 58.100 -0.353 0.000 1.182 578 Y CB -0.480 37.880 38.460 -0.167 0.000 0.983 578 Y HN 0.148 nan 8.280 nan 0.000 0.524 579 E N 0.121 120.329 120.200 0.014 0.000 2.085 579 E HA -0.166 4.189 4.350 0.008 0.000 0.194 579 E C 2.077 178.643 176.600 -0.056 0.000 0.994 579 E CA 2.102 58.494 56.400 -0.014 0.000 0.801 579 E CB -0.287 29.412 29.700 -0.001 0.000 0.743 579 E HN 0.274 nan 8.360 nan 0.000 0.453 580 T N 0.482 114.988 114.554 -0.079 0.000 2.737 580 T HA -0.082 4.273 4.350 0.008 0.000 0.265 580 T C 1.923 176.541 174.700 -0.136 0.000 1.038 580 T CA 1.340 63.389 62.100 -0.085 0.000 1.144 580 T CB -0.262 68.576 68.868 -0.049 0.000 0.866 580 T HN 0.141 nan 8.240 nan 0.000 0.434 581 I N 1.444 121.873 120.570 -0.235 0.000 2.163 581 I HA -0.238 3.937 4.170 0.008 0.000 0.243 581 I C 2.985 178.989 176.117 -0.187 0.000 1.085 581 I CA 1.254 62.393 61.300 -0.268 0.000 1.347 581 I CB -0.611 37.154 38.000 -0.393 0.000 1.044 581 I HN 0.208 nan 8.210 nan 0.000 0.408 582 A N 0.563 123.299 122.820 -0.140 0.000 1.892 582 A HA -0.318 4.007 4.320 0.008 0.000 0.218 582 A C 2.201 179.736 177.584 -0.082 0.000 1.188 582 A CA 2.362 54.341 52.037 -0.097 0.000 0.631 582 A CB -0.706 18.254 19.000 -0.066 0.000 0.822 582 A HN 0.447 nan 8.150 nan 0.000 0.447 583 E N 0.209 120.365 120.200 -0.073 0.000 2.153 583 E HA -0.166 4.189 4.350 0.008 0.000 0.194 583 E C 1.923 178.485 176.600 -0.064 0.000 0.988 583 E CA 1.776 58.143 56.400 -0.055 0.000 0.811 583 E CB -0.206 29.467 29.700 -0.045 0.000 0.746 583 E HN 0.648 nan 8.360 nan 0.000 0.466 584 K N -0.255 120.089 120.400 -0.094 0.000 2.057 584 K HA -0.073 4.252 4.320 0.008 0.000 0.206 584 K C 2.254 178.789 176.600 -0.109 0.000 1.050 584 K CA 1.184 57.408 56.287 -0.105 0.000 0.935 584 K CB -0.165 32.249 32.500 -0.144 0.000 0.715 584 K HN 0.204 nan 8.250 nan 0.000 0.439 585 L N 0.643 121.787 121.223 -0.131 0.000 1.988 585 L HA -0.148 4.197 4.340 0.008 0.000 0.207 585 L C 2.692 179.544 176.870 -0.030 0.000 1.071 585 L CA 1.146 55.922 54.840 -0.107 0.000 0.744 585 L CB -0.454 41.538 42.059 -0.112 0.000 0.893 585 L HN 0.168 nan 8.230 nan 0.000 0.433 586 R N -0.059 120.423 120.500 -0.029 0.000 2.244 586 R HA -0.285 4.060 4.340 0.008 0.000 0.252 586 R C 2.149 178.458 176.300 0.015 0.000 1.177 586 R CA 1.817 57.915 56.100 -0.003 0.000 1.004 586 R CB -0.061 30.230 30.300 -0.014 0.000 0.873 586 R HN 0.368 nan 8.270 nan 0.000 0.469 587 Q N -0.563 119.239 119.800 0.003 0.000 2.061 587 Q HA 0.074 4.419 4.340 0.008 0.000 0.195 587 Q C 2.010 178.034 176.000 0.040 0.000 0.967 587 Q CA 1.659 57.469 55.803 0.011 0.000 0.829 587 Q CB -0.037 28.695 28.738 -0.009 0.000 0.900 587 Q HN 0.453 nan 8.270 nan 0.000 0.450 588 A N 0.205 123.059 122.820 0.056 0.000 2.019 588 A HA -0.147 4.178 4.320 0.008 0.000 0.219 588 A C 1.903 179.647 177.584 0.266 0.000 1.164 588 A CA 1.123 53.234 52.037 0.124 0.000 0.644 588 A CB -0.646 18.442 19.000 0.146 0.000 0.805 588 A HN 0.429 nan 8.150 nan 0.000 0.449 589 L N 0.273 121.625 121.223 0.216 0.000 1.976 589 L HA -0.055 4.290 4.340 0.008 0.000 0.209 589 L C 1.865 178.897 176.870 0.270 0.000 1.071 589 L CA 2.510 57.507 54.840 0.261 0.000 0.746 589 L CB -0.892 41.233 42.059 0.110 0.000 0.890 589 L HN 0.219 nan 8.230 nan 0.000 0.432 590 S N -0.299 115.482 115.700 0.136 0.000 3.077 590 S HA -0.055 4.420 4.470 0.008 0.000 0.244 590 S C 1.479 176.113 174.600 0.057 0.000 1.013 590 S CA 0.526 58.779 58.200 0.088 0.000 1.121 590 S CB -0.684 62.544 63.200 0.046 0.000 0.847 590 S HN 0.398 nan 8.310 nan 0.000 0.514 591 R N -0.084 120.452 120.500 0.060 0.000 2.469 591 R HA 0.320 4.665 4.340 0.008 0.000 0.250 591 R C -0.827 175.344 176.300 -0.215 0.000 0.909 591 R CA 0.083 56.115 56.100 -0.114 0.000 1.050 591 R CB 0.310 30.470 30.300 -0.233 0.000 1.256 591 R HN 0.218 nan 8.270 nan 0.000 0.550 592 F N 3.473 123.440 119.950 0.028 0.000 2.385 592 F HA 0.444 4.976 4.527 0.008 0.000 0.360 592 F C -1.629 174.186 175.800 0.025 0.000 1.122 592 F CA -2.678 55.341 58.000 0.032 0.000 1.090 592 F CB 0.979 40.001 39.000 0.037 0.000 1.150 592 F HN -0.041 nan 8.300 nan 0.000 0.472 593 P HA 0.019 nan 4.420 nan 0.000 0.268 593 P C -0.353 177.013 177.300 0.110 0.000 1.205 593 P CA -0.155 63.007 63.100 0.104 0.000 0.771 593 P CB 1.162 32.903 31.700 0.069 0.000 0.858 594 V N 5.603 125.563 119.914 0.077 0.000 2.409 594 V HA -0.053 4.072 4.120 0.008 0.000 0.270 594 V C 1.184 177.306 176.094 0.047 0.000 1.019 594 V CA 0.658 62.993 62.300 0.058 0.000 1.066 594 V CB -1.642 30.206 31.823 0.041 0.000 1.021 594 V HN 0.742 nan 8.190 nan 0.000 0.476 595 M N 0.000 119.628 119.600 0.046 0.000 2.572 595 M HA 0.000 4.485 4.480 0.008 0.000 0.227 595 M CA 0.000 55.321 55.300 0.036 0.000 0.988 595 M CB 0.000 32.614 32.600 0.023 0.000 1.302 595 M HN 0.000 nan 8.290 nan 0.000 0.411