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 2rjf_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLGP 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.493 176.519 -0.044 0.000 1.175 206 W CA 0.000 57.311 57.345 -0.056 0.000 1.226 206 W CB 0.000 29.391 29.460 -0.115 0.000 1.126 207 S N 2.384 117.637 115.700 -0.744 0.000 2.588 207 S HA 0.424 4.892 4.470 -0.003 0.000 0.275 207 S C -0.051 173.827 174.600 -1.202 0.000 1.130 207 S CA -0.840 56.960 58.200 -0.667 0.000 0.855 207 S CB 1.352 64.425 63.200 -0.212 0.000 1.116 207 S HN 0.713 nan 8.310 nan 0.000 0.472 208 W N 0.974 121.891 121.300 -0.639 0.000 2.338 208 W HA -0.052 4.606 4.660 -0.003 0.000 0.304 208 W C 2.050 178.459 176.519 -0.183 0.000 1.212 208 W CA 1.521 58.693 57.345 -0.289 0.000 1.264 208 W CB -0.073 29.411 29.460 0.041 0.000 1.142 208 W HN 0.825 nan 8.180 nan 0.000 0.512 209 E N -0.625 119.621 120.200 0.077 0.000 2.110 209 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 209 E C 2.164 178.745 176.600 -0.033 0.000 0.988 209 E CA 1.596 58.016 56.400 0.033 0.000 0.804 209 E CB -0.733 28.972 29.700 0.008 0.000 0.745 209 E HN -0.016 nan 8.360 nan 0.000 0.458 210 S N -0.683 114.933 115.700 -0.141 0.000 2.357 210 S HA -0.123 4.345 4.470 -0.003 0.000 0.221 210 S C 1.683 176.219 174.600 -0.106 0.000 1.031 210 S CA 0.770 58.877 58.200 -0.154 0.000 0.982 210 S CB -0.346 62.703 63.200 -0.251 0.000 0.853 210 S HN 0.346 nan 8.310 nan 0.000 0.458 211 Y N 2.424 122.519 120.300 -0.341 0.000 2.114 211 Y HA -0.074 4.474 4.550 -0.003 0.000 0.284 211 Y C 1.906 177.824 175.900 0.030 0.000 1.143 211 Y CA 1.356 59.359 58.100 -0.161 0.000 1.135 211 Y CB -0.647 37.693 38.460 -0.200 0.000 0.980 211 Y HN 0.162 nan 8.280 nan 0.000 0.499 212 L N 0.054 121.313 121.223 0.061 0.000 2.043 212 L HA -0.268 4.070 4.340 -0.003 0.000 0.212 212 L C 2.580 179.413 176.870 -0.061 0.000 1.075 212 L CA 2.004 56.851 54.840 0.011 0.000 0.752 212 L CB -0.656 41.481 42.059 0.131 0.000 0.891 212 L HN 0.326 nan 8.230 nan 0.000 0.432 213 E N 0.410 120.584 120.200 -0.043 0.000 2.051 213 E HA -0.242 4.106 4.350 -0.003 0.000 0.192 213 E C 1.993 178.555 176.600 -0.065 0.000 0.991 213 E CA 1.580 57.953 56.400 -0.045 0.000 0.799 213 E CB 0.100 29.782 29.700 -0.031 0.000 0.748 213 E HN 0.594 nan 8.360 nan 0.000 0.449 214 E N 0.128 120.277 120.200 -0.084 0.000 2.110 214 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 214 E C 1.983 178.515 176.600 -0.114 0.000 0.988 214 E CA 0.716 57.072 56.400 -0.074 0.000 0.804 214 E CB -0.015 29.667 29.700 -0.029 0.000 0.745 214 E HN 0.164 nan 8.360 nan 0.000 0.458 215 Q N 0.681 120.348 119.800 -0.222 0.000 2.403 215 Q HA 0.050 4.389 4.340 -0.003 0.000 0.203 215 Q C -0.163 175.774 176.000 -0.105 0.000 0.932 215 Q CA 0.185 55.863 55.803 -0.209 0.000 0.945 215 Q CB 0.176 28.669 28.738 -0.409 0.000 1.045 215 Q HN 0.248 nan 8.270 nan 0.000 0.511 216 K N 0.358 120.710 120.400 -0.081 0.000 3.540 216 K HA -0.198 4.120 4.320 -0.003 0.000 0.274 216 K C -0.211 176.371 176.600 -0.030 0.000 0.890 216 K CA 0.514 56.776 56.287 -0.042 0.000 0.701 216 K CB -1.620 30.865 32.500 -0.025 0.000 1.523 216 K HN 0.236 nan 8.250 nan 0.000 0.450 217 A N 0.862 123.660 122.820 -0.035 0.000 2.313 217 A HA 0.881 5.199 4.320 -0.003 0.000 0.323 217 A C 0.051 177.657 177.584 0.037 0.000 1.133 217 A CA -0.947 51.094 52.037 0.008 0.000 0.847 217 A CB 0.873 19.883 19.000 0.016 0.000 1.308 217 A HN 0.438 nan 8.150 nan 0.000 0.475 218 I N -1.960 118.643 120.570 0.055 0.000 2.740 218 I HA 0.746 4.915 4.170 -0.003 0.000 0.303 218 I C 0.066 176.216 176.117 0.056 0.000 1.044 218 I CA -0.607 60.720 61.300 0.045 0.000 1.064 218 I CB 2.305 40.323 38.000 0.029 0.000 1.249 218 I HN 0.602 nan 8.210 nan 0.000 0.433 219 T N 1.743 116.294 114.554 -0.004 0.000 2.889 219 T HA 0.684 5.032 4.350 -0.003 0.000 0.291 219 T C 0.394 175.119 174.700 0.042 0.000 0.995 219 T CA -0.565 61.508 62.100 -0.045 0.000 1.092 219 T CB 1.293 70.014 68.868 -0.245 0.000 0.954 219 T HN 0.979 nan 8.240 nan 0.000 0.506 220 A N 4.654 127.557 122.820 0.139 0.000 2.561 220 A HA 0.384 4.703 4.320 -0.003 0.000 0.251 220 A C -2.069 175.650 177.584 0.225 0.000 1.062 220 A CA -0.938 51.227 52.037 0.215 0.000 0.761 220 A CB -1.024 18.239 19.000 0.438 0.000 0.986 220 A HN 0.706 nan 8.150 nan 0.000 0.510 221 P HA 0.107 nan 4.420 nan 0.000 0.268 221 P C 1.218 178.644 177.300 0.210 0.000 1.205 221 P CA -0.384 62.771 63.100 0.091 0.000 0.771 221 P CB 0.617 32.327 31.700 0.016 0.000 0.858 222 V N 2.382 122.397 119.914 0.168 0.000 2.363 222 V HA -0.313 3.805 4.120 -0.003 0.000 0.254 222 V C 2.134 178.364 176.094 0.227 0.000 1.074 222 V CA 2.754 65.168 62.300 0.190 0.000 1.069 222 V CB -1.506 30.351 31.823 0.057 0.000 0.659 222 V HN 0.749 nan 8.190 nan 0.000 0.455 223 S N -0.586 115.178 115.700 0.107 0.000 2.555 223 S HA 0.025 4.493 4.470 -0.003 0.000 0.230 223 S C 1.649 176.243 174.600 -0.010 0.000 0.978 223 S CA 0.912 59.143 58.200 0.052 0.000 0.934 223 S CB -0.496 62.711 63.200 0.012 0.000 0.766 223 S HN 0.598 nan 8.310 nan 0.000 0.533 224 L N -0.618 120.551 121.223 -0.089 0.000 2.418 224 L HA 0.315 4.654 4.340 -0.003 0.000 0.218 224 L C 0.180 176.805 176.870 -0.408 0.000 1.125 224 L CA 0.181 54.745 54.840 -0.461 0.000 0.835 224 L CB -0.272 41.133 42.059 -1.090 0.000 0.953 224 L HN 0.263 nan 8.230 nan 0.000 0.454 225 F N -0.439 119.488 119.950 -0.039 0.000 2.403 225 F HA 0.284 4.810 4.527 -0.002 0.000 0.326 225 F C 0.839 176.678 175.800 0.064 0.000 1.081 225 F CA -1.034 57.018 58.000 0.086 0.000 1.041 225 F CB 0.529 39.594 39.000 0.108 0.000 1.234 225 F HN -0.144 nan 8.300 nan 0.000 0.503 226 Q N 1.454 121.414 119.800 0.267 0.000 2.392 226 Q HA -0.009 4.329 4.340 -0.003 0.000 0.262 226 Q C 0.731 176.838 176.000 0.179 0.000 1.003 226 Q CA 0.137 56.047 55.803 0.179 0.000 0.888 226 Q CB 0.482 29.308 28.738 0.147 0.000 1.260 226 Q HN 0.602 nan 8.270 nan 0.000 0.435 227 D N 0.859 121.338 120.400 0.131 0.000 2.149 227 D HA -0.189 4.449 4.640 -0.003 0.000 0.194 227 D C 1.675 178.045 176.300 0.117 0.000 1.001 227 D CA 2.110 56.175 54.000 0.108 0.000 0.849 227 D CB -0.106 40.747 40.800 0.087 0.000 0.939 227 D HN 0.656 nan 8.370 nan 0.000 0.449 228 S N 0.232 116.010 115.700 0.130 0.000 2.399 228 S HA -0.202 4.267 4.470 -0.003 0.000 0.231 228 S C 1.816 176.538 174.600 0.204 0.000 1.022 228 S CA 0.905 59.199 58.200 0.158 0.000 0.983 228 S CB -0.416 62.863 63.200 0.132 0.000 0.803 228 S HN 0.350 nan 8.310 nan 0.000 0.480 229 Q N 0.644 120.552 119.800 0.180 0.000 2.311 229 Q HA 0.271 4.609 4.340 -0.003 0.000 0.203 229 Q C 2.297 178.394 176.000 0.163 0.000 0.954 229 Q CA 1.063 56.966 55.803 0.166 0.000 0.885 229 Q CB -0.254 28.584 28.738 0.167 0.000 0.963 229 Q HN 0.790 nan 8.270 nan 0.000 0.471 230 A N 0.331 123.239 122.820 0.147 0.000 2.014 230 A HA 0.107 4.425 4.320 -0.003 0.000 0.210 230 A C 0.968 178.629 177.584 0.128 0.000 1.188 230 A CA -0.222 51.867 52.037 0.086 0.000 0.731 230 A CB 0.183 19.215 19.000 0.053 0.000 0.858 230 A HN 0.186 nan 8.150 nan 0.000 0.464 231 V N 2.201 122.155 119.914 0.068 0.000 2.540 231 V HA 0.222 4.340 4.120 -0.003 0.000 0.297 231 V C 1.388 177.320 176.094 -0.271 0.000 1.024 231 V CA 1.598 63.800 62.300 -0.163 0.000 1.105 231 V CB 1.115 32.834 31.823 -0.174 0.000 0.938 231 V HN 0.669 nan 8.190 nan 0.000 0.482 232 T N 1.633 115.927 114.554 -0.433 0.000 2.986 232 T HA 0.127 4.476 4.350 -0.003 0.000 0.264 232 T C 1.117 175.579 174.700 -0.397 0.000 0.964 232 T CA 0.637 62.438 62.100 -0.498 0.000 0.895 232 T CB -0.310 68.330 68.868 -0.379 0.000 1.163 232 T HN 0.902 nan 8.240 nan 0.000 0.517 233 H N 0.280 119.204 119.070 -0.243 0.000 2.539 233 H HA 0.367 4.921 4.556 -0.003 0.000 0.269 233 H C -0.458 174.774 175.328 -0.161 0.000 0.980 233 H CA -0.804 55.139 56.048 -0.175 0.000 1.152 233 H CB -0.039 29.663 29.762 -0.100 0.000 1.407 233 H HN 0.130 nan 8.280 nan 0.000 0.564 234 N N 2.556 121.264 118.700 0.013 0.000 2.514 234 N HA 0.085 4.823 4.740 -0.003 0.000 0.277 234 N C -0.126 175.391 175.510 0.011 0.000 1.126 234 N CA -0.215 52.862 53.050 0.045 0.000 0.978 234 N CB 1.394 39.930 38.487 0.083 0.000 1.106 234 N HN 0.191 nan 8.380 nan 0.000 0.461 235 K N 1.161 121.624 120.400 0.106 0.000 2.154 235 K HA 0.141 4.460 4.320 -0.003 0.000 0.264 235 K C 0.159 176.906 176.600 0.245 0.000 1.008 235 K CA -0.442 55.922 56.287 0.128 0.000 0.937 235 K CB 0.551 33.090 32.500 0.064 0.000 1.002 235 K HN 0.414 nan 8.250 nan 0.000 0.469 236 N N 0.971 119.811 118.700 0.233 0.000 2.415 236 N HA 0.096 4.834 4.740 -0.003 0.000 0.246 236 N C 0.603 176.145 175.510 0.053 0.000 1.078 236 N CA 0.056 53.208 53.050 0.170 0.000 0.942 236 N CB 0.724 39.310 38.487 0.165 0.000 1.140 236 N HN 0.664 nan 8.380 nan 0.000 0.501 237 G N 2.611 111.366 108.800 -0.076 0.000 2.880 237 G HA2 0.022 3.980 3.960 -0.003 0.000 0.209 237 G HA3 0.022 3.980 3.960 -0.003 0.000 0.209 237 G C 0.242 174.966 174.900 -0.293 0.000 1.157 237 G CA -0.172 44.810 45.100 -0.197 0.000 0.779 237 G HN 0.467 nan 8.290 nan 0.000 0.539 238 F N 1.280 121.137 119.950 -0.155 0.000 2.471 238 F HA 0.438 4.963 4.527 -0.003 0.000 0.353 238 F C 0.612 176.352 175.800 -0.099 0.000 1.113 238 F CA -0.075 57.829 58.000 -0.161 0.000 1.262 238 F CB 1.070 39.944 39.000 -0.211 0.000 1.146 238 F HN -0.267 nan 8.300 nan 0.000 0.578 239 K N 3.350 123.815 120.400 0.108 0.000 2.371 239 K HA 0.417 4.735 4.320 -0.003 0.000 0.251 239 K C -0.745 175.880 176.600 0.042 0.000 0.934 239 K CA -0.877 55.439 56.287 0.047 0.000 0.798 239 K CB 2.114 34.624 32.500 0.016 0.000 1.204 239 K HN 0.524 nan 8.250 nan 0.000 0.427 240 L N 1.495 122.726 121.223 0.013 0.000 2.678 240 L HA -0.095 4.243 4.340 -0.003 0.000 0.285 240 L C 1.415 178.291 176.870 0.010 0.000 1.233 240 L CA 1.304 56.141 54.840 -0.005 0.000 0.920 240 L CB -0.567 41.483 42.059 -0.015 0.000 1.176 240 L HN 1.083 nan 8.230 nan 0.000 0.495 241 G N 2.619 111.426 108.800 0.011 0.000 2.199 241 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.254 241 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.254 241 G C 0.340 175.281 174.900 0.069 0.000 0.982 241 G CA -0.130 44.991 45.100 0.034 0.000 0.632 241 G HN 0.508 nan 8.290 nan 0.000 0.529 242 M N 0.918 120.565 119.600 0.079 0.000 2.248 242 M HA 0.260 4.739 4.480 -0.003 0.000 0.345 242 M C 0.750 177.145 176.300 0.159 0.000 1.243 242 M CA 0.893 56.264 55.300 0.119 0.000 1.090 242 M CB 0.451 33.135 32.600 0.140 0.000 1.683 242 M HN 0.094 nan 8.290 nan 0.000 0.450 243 K N 3.798 124.319 120.400 0.201 0.000 2.123 243 K HA 0.832 5.150 4.320 -0.003 0.000 0.259 243 K C -0.889 175.868 176.600 0.261 0.000 0.960 243 K CA -0.655 55.812 56.287 0.301 0.000 0.872 243 K CB 1.504 34.303 32.500 0.499 0.000 1.079 243 K HN 0.580 nan 8.250 nan 0.000 0.440 244 L N -1.930 119.491 121.223 0.330 0.000 2.828 244 L HA 0.538 4.876 4.340 -0.003 0.000 0.264 244 L C -1.368 175.705 176.870 0.338 0.000 1.106 244 L CA -1.234 53.755 54.840 0.249 0.000 0.955 244 L CB 1.420 43.682 42.059 0.338 0.000 1.558 244 L HN 0.428 nan 8.230 nan 0.000 0.386 245 E N -0.666 119.679 120.200 0.241 0.000 2.212 245 E HA 0.781 5.129 4.350 -0.003 0.000 0.268 245 E C -0.682 176.031 176.600 0.189 0.000 0.902 245 E CA -0.814 55.760 56.400 0.290 0.000 0.779 245 E CB 2.253 32.187 29.700 0.391 0.000 1.172 245 E HN 0.949 nan 8.360 nan 0.000 0.409 246 G N 1.369 110.327 108.800 0.265 0.000 2.646 246 G HA2 0.448 4.406 3.960 -0.003 0.000 0.291 246 G HA3 0.448 4.406 3.960 -0.003 0.000 0.291 246 G C -1.098 173.951 174.900 0.248 0.000 1.445 246 G CA -0.886 44.327 45.100 0.189 0.000 0.814 246 G HN 0.414 nan 8.290 nan 0.000 0.495 247 I N 0.941 121.557 120.570 0.076 0.000 2.634 247 I HA 0.095 4.263 4.170 -0.003 0.000 0.284 247 I C 0.051 176.168 176.117 0.002 0.000 1.124 247 I CA -0.132 61.133 61.300 -0.058 0.000 1.417 247 I CB 1.058 38.975 38.000 -0.138 0.000 1.396 247 I HN 0.356 nan 8.210 nan 0.000 0.571 248 D N 8.787 129.248 120.400 0.103 0.000 2.339 248 D HA 0.106 4.745 4.640 -0.003 0.000 0.256 248 D C -1.704 174.506 176.300 -0.151 0.000 1.214 248 D CA -2.095 51.925 54.000 0.033 0.000 0.877 248 D CB 1.314 42.193 40.800 0.131 0.000 1.111 248 D HN 0.166 nan 8.370 nan 0.000 0.478 249 P HA -0.131 nan 4.420 nan 0.000 0.219 249 P C 0.884 178.060 177.300 -0.207 0.000 1.146 249 P CA 1.005 63.922 63.100 -0.305 0.000 0.808 249 P CB 0.304 31.740 31.700 -0.439 0.000 0.779 250 Q N -1.740 117.906 119.800 -0.257 0.000 2.424 250 Q HA 0.007 4.345 4.340 -0.003 0.000 0.204 250 Q C 0.033 175.682 176.000 -0.585 0.000 0.933 250 Q CA 0.805 56.384 55.803 -0.373 0.000 0.929 250 Q CB -0.166 28.320 28.738 -0.419 0.000 1.037 250 Q HN 0.550 nan 8.270 nan 0.000 0.511 251 H N -0.661 118.354 119.070 -0.091 0.000 2.538 251 H HA 0.198 4.753 4.556 -0.003 0.000 0.239 251 H C -1.944 173.407 175.328 0.037 0.000 1.401 251 H CA -1.488 54.551 56.048 -0.015 0.000 1.499 251 H CB 1.171 30.941 29.762 0.012 0.000 1.624 251 H HN -0.065 nan 8.280 nan 0.000 0.524 252 P HA -0.156 nan 4.420 nan 0.000 0.228 252 P C 1.432 178.883 177.300 0.252 0.000 1.151 252 P CA 1.120 64.348 63.100 0.213 0.000 0.770 252 P CB 0.372 32.215 31.700 0.239 0.000 0.786 253 S N -2.907 112.877 115.700 0.139 0.000 2.528 253 S HA 0.128 4.596 4.470 -0.003 0.000 0.219 253 S C 0.837 175.460 174.600 0.039 0.000 0.985 253 S CA 0.098 58.356 58.200 0.096 0.000 0.914 253 S CB -0.613 62.633 63.200 0.077 0.000 0.776 253 S HN 0.009 nan 8.310 nan 0.000 0.526 254 M N 1.141 120.747 119.600 0.010 0.000 2.472 254 M HA 0.508 4.987 4.480 -0.003 0.000 0.331 254 M C -1.552 174.668 176.300 -0.134 0.000 1.170 254 M CA -0.701 54.597 55.300 -0.004 0.000 1.009 254 M CB 1.723 34.387 32.600 0.106 0.000 1.672 254 M HN 0.126 nan 8.290 nan 0.000 0.453 255 Y N 0.947 121.322 120.300 0.126 0.000 2.393 255 Y HA 0.639 5.187 4.550 -0.003 0.000 0.341 255 Y C -0.922 174.942 175.900 -0.059 0.000 0.988 255 Y CA -0.513 57.698 58.100 0.185 0.000 1.078 255 Y CB 1.402 39.997 38.460 0.225 0.000 1.203 255 Y HN 0.467 nan 8.280 nan 0.000 0.453 256 F N 1.721 121.783 119.950 0.187 0.000 2.611 256 F HA 0.570 5.096 4.527 -0.003 0.000 0.324 256 F C -0.404 175.415 175.800 0.032 0.000 1.061 256 F CA -1.172 56.877 58.000 0.082 0.000 0.954 256 F CB 1.398 40.539 39.000 0.235 0.000 1.301 256 F HN 0.194 nan 8.300 nan 0.000 0.482 257 I N 3.288 123.924 120.570 0.110 0.000 2.452 257 I HA 0.164 4.332 4.170 -0.003 0.000 0.287 257 I C -0.681 175.512 176.117 0.127 0.000 1.079 257 I CA 0.348 61.688 61.300 0.067 0.000 1.387 257 I CB 0.190 38.023 38.000 -0.278 0.000 1.404 257 I HN 0.217 nan 8.210 nan 0.000 0.522 258 L N 5.980 127.283 121.223 0.133 0.000 2.354 258 L HA 0.607 4.945 4.340 -0.003 0.000 0.269 258 L C -0.293 176.624 176.870 0.078 0.000 1.005 258 L CA -0.601 54.230 54.840 -0.015 0.000 0.819 258 L CB 2.252 44.216 42.059 -0.158 0.000 1.311 258 L HN 0.453 nan 8.230 nan 0.000 0.423 259 T N 0.772 115.353 114.554 0.044 0.000 2.863 259 T HA 0.369 4.717 4.350 -0.003 0.000 0.285 259 T C -0.307 174.366 174.700 -0.045 0.000 1.009 259 T CA -0.481 61.665 62.100 0.076 0.000 0.989 259 T CB 2.240 71.204 68.868 0.161 0.000 1.004 259 T HN 0.176 nan 8.240 nan 0.000 0.455 260 V N 3.083 122.963 119.914 -0.056 0.000 2.421 260 V HA 0.287 4.405 4.120 -0.003 0.000 0.271 260 V C 1.165 177.180 176.094 -0.131 0.000 1.031 260 V CA 0.196 62.411 62.300 -0.141 0.000 1.032 260 V CB 0.175 31.951 31.823 -0.078 0.000 1.009 260 V HN 1.152 nan 8.190 nan 0.000 0.477 261 A N 4.416 127.109 122.820 -0.211 0.000 2.063 261 A HA 0.306 4.624 4.320 -0.003 0.000 0.211 261 A C 0.782 178.246 177.584 -0.200 0.000 1.177 261 A CA 0.342 52.264 52.037 -0.191 0.000 0.759 261 A CB 0.271 19.141 19.000 -0.216 0.000 0.857 261 A HN 0.756 nan 8.150 nan 0.000 0.468 262 E N -1.320 118.718 120.200 -0.270 0.000 2.375 262 E HA 0.518 4.866 4.350 -0.003 0.000 0.280 262 E C -2.171 174.328 176.600 -0.168 0.000 0.972 262 E CA -0.484 55.795 56.400 -0.201 0.000 0.782 262 E CB 2.204 31.760 29.700 -0.240 0.000 1.229 262 E HN -0.040 nan 8.360 nan 0.000 0.439 263 V N 2.290 122.196 119.914 -0.013 0.000 2.588 263 V HA 0.480 4.598 4.120 -0.003 0.000 0.304 263 V C -0.950 175.232 176.094 0.145 0.000 1.042 263 V CA -0.731 61.607 62.300 0.064 0.000 0.877 263 V CB 1.569 33.414 31.823 0.037 0.000 0.996 263 V HN 0.803 nan 8.190 nan 0.000 0.425 264 C N 5.127 124.574 119.300 0.244 0.000 2.478 264 C HA 0.728 5.187 4.460 -0.003 0.000 0.334 264 C C 1.129 176.178 174.990 0.098 0.000 1.106 264 C CA 0.516 59.587 59.018 0.089 0.000 1.363 264 C CB -0.444 27.276 27.740 -0.034 0.000 1.941 264 C HN 1.528 nan 8.230 nan 0.000 0.436 265 G N 4.666 113.486 108.800 0.033 0.000 2.629 265 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.313 265 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.313 265 G C 0.273 175.251 174.900 0.130 0.000 1.217 265 G CA 1.258 46.385 45.100 0.045 0.000 0.994 265 G HN 1.171 nan 8.290 nan 0.000 0.549 266 Y N 3.985 124.248 120.300 -0.063 0.000 2.571 266 Y HA 0.534 5.082 4.550 -0.003 0.000 0.275 266 Y C 1.429 177.417 175.900 0.147 0.000 1.179 266 Y CA 0.060 58.151 58.100 -0.014 0.000 1.242 266 Y CB -0.004 38.352 38.460 -0.173 0.000 1.126 266 Y HN 0.400 nan 8.280 nan 0.000 0.524 267 R N 0.726 121.360 120.500 0.223 0.000 2.832 267 R HA 0.745 5.084 4.340 -0.003 0.000 0.271 267 R C -1.423 175.029 176.300 0.254 0.000 0.996 267 R CA -1.068 55.194 56.100 0.270 0.000 0.977 267 R CB 2.043 32.607 30.300 0.438 0.000 1.168 267 R HN 0.156 nan 8.270 nan 0.000 0.482 268 L N -1.718 119.595 121.223 0.151 0.000 2.409 268 L HA 0.687 5.026 4.340 -0.003 0.000 0.262 268 L C -0.707 175.893 176.870 -0.451 0.000 0.992 268 L CA -1.191 53.567 54.840 -0.137 0.000 0.817 268 L CB 2.188 44.025 42.059 -0.370 0.000 1.350 268 L HN 0.469 nan 8.230 nan 0.000 0.411 269 R N 2.057 121.980 120.500 -0.961 0.000 2.346 269 R HA 0.783 5.121 4.340 -0.003 0.000 0.311 269 R C -1.534 174.286 176.300 -0.800 0.000 0.983 269 R CA -0.507 54.807 56.100 -1.308 0.000 0.880 269 R CB 1.262 30.479 30.300 -1.806 0.000 1.100 269 R HN 0.774 nan 8.270 nan 0.000 0.453 270 L N 3.295 124.003 121.223 -0.859 0.000 2.334 270 L HA 0.423 4.761 4.340 -0.003 0.000 0.276 270 L C -0.635 175.942 176.870 -0.488 0.000 1.014 270 L CA -1.019 53.381 54.840 -0.733 0.000 0.815 270 L CB 1.788 43.169 42.059 -1.130 0.000 1.268 270 L HN 0.684 nan 8.230 nan 0.000 0.428 271 H N 1.813 120.683 119.070 -0.334 0.000 2.495 271 H HA 0.451 5.006 4.556 -0.003 0.000 0.348 271 H C -1.327 173.971 175.328 -0.050 0.000 1.113 271 H CA -0.592 55.393 56.048 -0.105 0.000 1.195 271 H CB 1.194 30.929 29.762 -0.044 0.000 1.521 271 H HN 0.267 nan 8.280 nan 0.000 0.509 272 F N 3.264 122.921 119.950 -0.489 0.000 2.438 272 F HA 0.121 4.646 4.527 -0.003 0.000 0.360 272 F C 0.328 175.945 175.800 -0.305 0.000 1.118 272 F CA -0.481 57.362 58.000 -0.262 0.000 1.164 272 F CB 0.265 39.129 39.000 -0.226 0.000 1.131 272 F HN 0.589 nan 8.300 nan 0.000 0.527 273 D N 2.561 123.042 120.400 0.135 0.000 2.520 273 D HA 0.289 4.927 4.640 -0.003 0.000 0.243 273 D C 1.121 177.537 176.300 0.195 0.000 1.160 273 D CA 1.664 55.799 54.000 0.226 0.000 0.877 273 D CB 0.671 41.615 40.800 0.241 0.000 1.150 273 D HN 0.816 nan 8.370 nan 0.000 0.494 274 G N 1.206 110.101 108.800 0.158 0.000 2.234 274 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.235 274 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.235 274 G C 0.018 174.792 174.900 -0.209 0.000 0.997 274 G CA -0.145 44.927 45.100 -0.046 0.000 0.623 274 G HN 0.455 nan 8.290 nan 0.000 0.514 275 Y N 0.863 121.221 120.300 0.096 0.000 2.596 275 Y HA 0.736 5.284 4.550 -0.003 0.000 0.326 275 Y C 1.082 177.081 175.900 0.165 0.000 1.167 275 Y CA -0.183 57.965 58.100 0.081 0.000 1.246 275 Y CB 1.279 39.718 38.460 -0.035 0.000 1.347 275 Y HN 0.163 nan 8.280 nan 0.000 0.515 276 S N 1.253 117.178 115.700 0.375 0.000 2.560 276 S HA -0.036 4.432 4.470 -0.003 0.000 0.284 276 S C 1.184 175.957 174.600 0.287 0.000 1.327 276 S CA -0.470 57.883 58.200 0.256 0.000 1.055 276 S CB 0.364 63.625 63.200 0.103 0.000 0.868 276 S HN 0.779 nan 8.310 nan 0.000 0.506 277 E N 2.883 123.251 120.200 0.280 0.000 2.409 277 E HA -0.135 4.213 4.350 -0.003 0.000 0.198 277 E C 1.960 178.630 176.600 0.115 0.000 1.024 277 E CA 1.232 57.797 56.400 0.276 0.000 0.861 277 E CB -1.205 28.571 29.700 0.127 0.000 0.788 277 E HN 0.783 nan 8.360 nan 0.000 0.521 278 C N 0.370 119.650 119.300 -0.033 0.000 2.449 278 C HA 0.074 4.532 4.460 -0.003 0.000 0.283 278 C C 1.921 176.792 174.990 -0.199 0.000 1.453 278 C CA 0.133 59.064 59.018 -0.145 0.000 1.779 278 C CB -1.414 26.195 27.740 -0.219 0.000 1.779 278 C HN 0.291 nan 8.230 nan 0.000 0.546 279 H N 0.442 119.569 119.070 0.096 0.000 2.539 279 H HA 0.232 4.786 4.556 -0.003 0.000 0.269 279 H C -0.193 175.330 175.328 0.326 0.000 0.980 279 H CA 0.228 56.335 56.048 0.099 0.000 1.152 279 H CB -0.313 29.370 29.762 -0.132 0.000 1.407 279 H HN 0.545 nan 8.280 nan 0.000 0.564 280 D N 1.360 121.958 120.400 0.330 0.000 2.400 280 D HA 0.158 4.796 4.640 -0.003 0.000 0.238 280 D C 0.405 176.864 176.300 0.264 0.000 1.157 280 D CA 0.453 54.594 54.000 0.235 0.000 0.889 280 D CB 0.535 41.372 40.800 0.061 0.000 1.199 280 D HN 0.210 nan 8.370 nan 0.000 0.436 281 F N -1.933 117.967 119.950 -0.083 0.000 2.668 281 F HA 0.667 5.193 4.527 -0.003 0.000 0.309 281 F C -1.671 174.046 175.800 -0.137 0.000 1.117 281 F CA -1.454 56.532 58.000 -0.022 0.000 0.951 281 F CB 0.940 39.965 39.000 0.040 0.000 1.323 281 F HN 0.161 nan 8.300 nan 0.000 0.451 282 W N 2.410 123.731 121.300 0.035 0.000 2.520 282 W HA 0.720 5.378 4.660 -0.003 0.000 0.323 282 W C -0.749 175.765 176.519 -0.008 0.000 1.062 282 W CA -0.834 56.469 57.345 -0.070 0.000 1.215 282 W CB 1.997 31.462 29.460 0.009 0.000 1.340 282 W HN 0.573 nan 8.180 nan 0.000 0.516 283 V N 0.027 120.011 119.914 0.116 0.000 3.102 283 V HA 0.587 4.705 4.120 -0.003 0.000 0.312 283 V C -0.431 175.681 176.094 0.030 0.000 1.135 283 V CA -1.561 60.772 62.300 0.055 0.000 1.022 283 V CB 1.523 33.301 31.823 -0.075 0.000 1.056 283 V HN 0.631 nan 8.190 nan 0.000 0.436 284 N N 1.024 119.737 118.700 0.021 0.000 2.467 284 N HA 0.577 5.316 4.740 -0.003 0.000 0.262 284 N C 1.146 176.489 175.510 -0.278 0.000 1.234 284 N CA -0.055 52.974 53.050 -0.036 0.000 0.952 284 N CB 1.359 39.933 38.487 0.145 0.000 1.158 284 N HN 0.996 nan 8.380 nan 0.000 0.463 285 A N 1.054 123.516 122.820 -0.596 0.000 2.121 285 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 285 A C 1.230 178.641 177.584 -0.288 0.000 1.154 285 A CA 1.054 52.760 52.037 -0.552 0.000 0.679 285 A CB -0.558 18.031 19.000 -0.685 0.000 0.795 285 A HN 0.815 nan 8.150 nan 0.000 0.458 286 N N -0.225 118.349 118.700 -0.209 0.000 2.276 286 N HA 0.044 4.783 4.740 -0.003 0.000 0.212 286 N C 0.183 175.694 175.510 0.002 0.000 1.127 286 N CA 0.522 53.597 53.050 0.041 0.000 0.834 286 N CB -0.600 38.048 38.487 0.268 0.000 1.014 286 N HN 0.124 nan 8.380 nan 0.000 0.491 287 S N 1.878 117.530 115.700 -0.081 0.000 2.552 287 S HA 0.101 4.570 4.470 -0.003 0.000 0.289 287 S C -1.265 173.261 174.600 -0.123 0.000 1.304 287 S CA -0.883 57.257 58.200 -0.100 0.000 1.063 287 S CB 0.687 63.800 63.200 -0.144 0.000 0.848 287 S HN 0.229 nan 8.310 nan 0.000 0.499 288 P HA 0.145 nan 4.420 nan 0.000 0.249 288 P C -0.136 176.941 177.300 -0.372 0.000 1.229 288 P CA 0.358 63.343 63.100 -0.192 0.000 0.788 288 P CB 0.112 31.727 31.700 -0.141 0.000 1.072 289 D N 0.440 120.618 120.400 -0.370 0.000 2.340 289 D HA 0.151 4.790 4.640 -0.003 0.000 0.217 289 D C 0.992 177.018 176.300 -0.457 0.000 1.081 289 D CA 0.178 53.929 54.000 -0.415 0.000 0.842 289 D CB 0.600 41.238 40.800 -0.271 0.000 0.934 289 D HN 0.391 nan 8.370 nan 0.000 0.511 290 I N -2.050 118.169 120.570 -0.586 0.000 2.569 290 I HA 0.478 4.646 4.170 -0.003 0.000 0.296 290 I C -0.691 174.950 176.117 -0.794 0.000 1.028 290 I CA -0.773 60.264 61.300 -0.438 0.000 1.082 290 I CB 2.337 40.278 38.000 -0.097 0.000 1.264 290 I HN -0.256 nan 8.210 nan 0.000 0.429 291 H N 3.181 122.026 119.070 -0.375 0.000 2.895 291 H HA 0.522 5.076 4.556 -0.003 0.000 0.373 291 H C -2.749 171.874 175.328 -1.175 0.000 1.174 291 H CA -1.896 53.581 56.048 -0.952 0.000 1.144 291 H CB 2.314 31.243 29.762 -1.388 0.000 1.793 291 H HN 0.434 nan 8.280 nan 0.000 0.551 292 P HA 0.098 nan 4.420 nan 0.000 0.271 292 P C -0.253 176.821 177.300 -0.375 0.000 1.218 292 P CA -0.381 62.136 63.100 -0.971 0.000 0.780 292 P CB 0.447 31.742 31.700 -0.674 0.000 0.901 293 A N 2.085 124.635 122.820 -0.451 0.000 2.591 293 A HA 0.315 4.633 4.320 -0.003 0.000 0.244 293 A C 1.544 178.867 177.584 -0.435 0.000 1.031 293 A CA 1.099 52.637 52.037 -0.832 0.000 0.767 293 A CB -1.722 16.328 19.000 -1.584 0.000 0.942 293 A HN 0.932 nan 8.150 nan 0.000 0.514 294 G N 1.400 110.178 108.800 -0.037 0.000 2.213 294 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.226 294 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.226 294 G C 0.827 175.782 174.900 0.092 0.000 0.992 294 G CA 0.918 46.081 45.100 0.105 0.000 0.632 294 G HN 1.478 nan 8.290 nan 0.000 0.511 295 W N 1.909 123.201 121.300 -0.013 0.000 2.358 295 W HA 0.021 4.679 4.660 -0.003 0.000 0.303 295 W C 2.340 178.821 176.519 -0.064 0.000 1.208 295 W CA 2.851 60.144 57.345 -0.086 0.000 1.274 295 W CB -0.518 28.851 29.460 -0.152 0.000 1.138 295 W HN 0.544 nan 8.180 nan 0.000 0.515 296 F N 1.891 121.860 119.950 0.032 0.000 2.161 296 F HA -0.227 4.298 4.527 -0.003 0.000 0.300 296 F C 1.993 177.655 175.800 -0.229 0.000 1.089 296 F CA 1.965 59.842 58.000 -0.205 0.000 1.282 296 F CB -1.368 37.673 39.000 0.068 0.000 1.010 296 F HN 0.140 nan 8.300 nan 0.000 0.485 297 E N 0.984 120.495 120.200 -1.148 0.000 2.299 297 E HA -0.066 4.283 4.350 -0.003 0.000 0.193 297 E C 1.546 177.854 176.600 -0.486 0.000 0.998 297 E CA 1.042 56.886 56.400 -0.928 0.000 0.851 297 E CB -0.377 28.736 29.700 -0.978 0.000 0.795 297 E HN 0.531 nan 8.360 nan 0.000 0.492 298 K N -0.379 119.759 120.400 -0.437 0.000 2.367 298 K HA 0.114 4.432 4.320 -0.003 0.000 0.194 298 K C 0.936 177.335 176.600 -0.337 0.000 1.027 298 K CA 1.060 57.166 56.287 -0.302 0.000 1.075 298 K CB 0.683 33.058 32.500 -0.209 0.000 0.845 298 K HN 0.308 nan 8.250 nan 0.000 0.529 299 T N -4.314 109.947 114.554 -0.489 0.000 3.058 299 T HA 0.224 4.572 4.350 -0.003 0.000 0.278 299 T C 1.083 175.441 174.700 -0.570 0.000 0.974 299 T CA 0.187 61.975 62.100 -0.520 0.000 0.893 299 T CB 0.966 69.330 68.868 -0.839 0.000 1.138 299 T HN 0.153 nan 8.240 nan 0.000 0.529 300 G N 1.377 109.879 108.800 -0.497 0.000 2.142 300 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.225 300 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.225 300 G C -0.373 174.177 174.900 -0.583 0.000 1.015 300 G CA -0.075 44.752 45.100 -0.455 0.000 0.716 300 G HN 0.806 nan 8.290 nan 0.000 0.508 301 H N -0.101 118.822 119.070 -0.245 0.000 2.499 301 H HA 0.611 5.165 4.556 -0.003 0.000 0.340 301 H C 0.342 175.731 175.328 0.101 0.000 1.148 301 H CA -0.583 55.396 56.048 -0.115 0.000 1.215 301 H CB 1.095 30.611 29.762 -0.409 0.000 1.529 301 H HN 0.145 nan 8.280 nan 0.000 0.510 302 K N 1.948 122.505 120.400 0.262 0.000 2.234 302 K HA 0.233 4.551 4.320 -0.003 0.000 0.282 302 K C -0.878 175.796 176.600 0.123 0.000 1.039 302 K CA -0.742 55.661 56.287 0.192 0.000 0.928 302 K CB 1.400 33.968 32.500 0.114 0.000 1.039 302 K HN 0.188 nan 8.250 nan 0.000 0.470 303 L N 3.507 124.645 121.223 -0.143 0.000 2.282 303 L HA 0.127 4.466 4.340 -0.003 0.000 0.288 303 L C -0.472 176.123 176.870 -0.458 0.000 1.033 303 L CA -0.225 54.360 54.840 -0.424 0.000 0.807 303 L CB 1.349 42.761 42.059 -1.077 0.000 1.209 303 L HN 0.430 nan 8.230 nan 0.000 0.423 304 Q N 6.823 126.288 119.800 -0.557 0.000 2.293 304 Q HA 0.320 4.658 4.340 -0.003 0.000 0.263 304 Q C -2.217 173.425 176.000 -0.598 0.000 1.002 304 Q CA -1.695 53.718 55.803 -0.649 0.000 0.910 304 Q CB 0.616 28.631 28.738 -1.205 0.000 1.185 304 Q HN 0.463 nan 8.270 nan 0.000 0.401 305 P HA 0.265 nan 4.420 nan 0.000 0.275 305 P C -2.494 174.565 177.300 -0.402 0.000 1.266 305 P CA -1.611 61.076 63.100 -0.688 0.000 0.793 305 P CB -0.386 31.019 31.700 -0.492 0.000 1.074 306 P HA 0.042 nan 4.420 nan 0.000 0.268 306 P C -0.010 177.255 177.300 -0.058 0.000 1.208 306 P CA 0.147 63.113 63.100 -0.223 0.000 0.777 306 P CB 0.156 31.646 31.700 -0.349 0.000 0.875 307 K N 1.662 121.908 120.400 -0.257 0.000 2.511 307 K HA 0.163 4.481 4.320 -0.003 0.000 0.280 307 K C 1.161 177.714 176.600 -0.079 0.000 1.008 307 K CA 1.110 57.150 56.287 -0.412 0.000 1.050 307 K CB -0.802 31.073 32.500 -1.042 0.000 0.889 307 K HN 0.748 nan 8.250 nan 0.000 0.484 308 G N 2.794 111.583 108.800 -0.019 0.000 2.234 308 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.235 308 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.235 308 G C -0.388 174.526 174.900 0.024 0.000 0.997 308 G CA -0.002 45.099 45.100 0.001 0.000 0.623 308 G HN 0.622 nan 8.290 nan 0.000 0.514 309 Y N 1.773 122.041 120.300 -0.052 0.000 2.304 309 Y HA 0.538 5.086 4.550 -0.003 0.000 0.327 309 Y C 1.034 176.913 175.900 -0.034 0.000 1.209 309 Y CA -0.466 57.617 58.100 -0.028 0.000 1.299 309 Y CB 0.792 39.232 38.460 -0.034 0.000 1.249 309 Y HN -0.142 nan 8.280 nan 0.000 0.519 310 K N 2.440 122.918 120.400 0.129 0.000 2.218 310 K HA 0.083 4.402 4.320 -0.003 0.000 0.276 310 K C -0.373 176.293 176.600 0.109 0.000 1.022 310 K CA -0.449 55.888 56.287 0.083 0.000 0.946 310 K CB 1.132 33.663 32.500 0.051 0.000 1.000 310 K HN 0.708 nan 8.250 nan 0.000 0.468 311 E N 2.165 122.391 120.200 0.044 0.000 2.324 311 E HA -0.063 4.286 4.350 -0.003 0.000 0.271 311 E C -0.316 176.325 176.600 0.068 0.000 1.028 311 E CA 0.366 56.784 56.400 0.031 0.000 0.890 311 E CB 0.357 30.040 29.700 -0.028 0.000 1.004 311 E HN 0.471 nan 8.360 nan 0.000 0.431 312 E N 2.108 122.372 120.200 0.107 0.000 3.803 312 E HA -0.198 4.151 4.350 -0.003 0.000 0.242 312 E C 0.661 177.328 176.600 0.112 0.000 0.590 312 E CA 1.422 57.882 56.400 0.099 0.000 2.498 312 E CB -1.041 28.699 29.700 0.066 0.000 1.609 312 E HN 0.807 nan 8.360 nan 0.000 0.670 313 E N 0.770 121.055 120.200 0.141 0.000 2.481 313 E HA 0.101 4.449 4.350 -0.003 0.000 0.198 313 E C 0.235 176.987 176.600 0.253 0.000 1.027 313 E CA -0.336 56.156 56.400 0.154 0.000 0.900 313 E CB 0.104 29.874 29.700 0.117 0.000 0.993 313 E HN 0.077 nan 8.360 nan 0.000 0.482 314 F N 2.719 122.722 119.950 0.088 0.000 2.410 314 F HA 0.362 4.887 4.527 -0.003 0.000 0.349 314 F C -0.481 175.298 175.800 -0.036 0.000 1.117 314 F CA -0.555 57.420 58.000 -0.042 0.000 1.104 314 F CB 1.362 40.164 39.000 -0.329 0.000 1.122 314 F HN 0.012 nan 8.300 nan 0.000 0.483 315 S N 4.317 119.490 115.700 -0.878 0.000 2.548 315 S HA 0.280 4.749 4.470 -0.003 0.000 0.286 315 S C 0.158 174.208 174.600 -0.918 0.000 1.098 315 S CA -0.872 56.947 58.200 -0.636 0.000 0.930 315 S CB 0.845 63.953 63.200 -0.153 0.000 1.070 315 S HN 0.911 nan 8.310 nan 0.000 0.480 316 W N 1.905 122.977 121.300 -0.381 0.000 2.338 316 W HA -0.138 4.520 4.660 -0.003 0.000 0.304 316 W C 2.950 179.457 176.519 -0.021 0.000 1.212 316 W CA 1.918 59.215 57.345 -0.081 0.000 1.264 316 W CB -0.213 29.349 29.460 0.169 0.000 1.142 316 W HN 0.948 nan 8.180 nan 0.000 0.512 317 S N -0.418 115.416 115.700 0.224 0.000 2.402 317 S HA -0.277 4.192 4.470 -0.003 0.000 0.229 317 S C 1.757 176.417 174.600 0.100 0.000 1.021 317 S CA 1.376 59.672 58.200 0.160 0.000 0.974 317 S CB -0.691 62.577 63.200 0.113 0.000 0.800 317 S HN 0.492 nan 8.310 nan 0.000 0.484 318 Q N -0.358 119.467 119.800 0.041 0.000 2.123 318 Q HA -0.118 4.220 4.340 -0.003 0.000 0.199 318 Q C 1.979 178.031 176.000 0.087 0.000 0.966 318 Q CA 1.261 57.089 55.803 0.041 0.000 0.845 318 Q CB -0.485 28.259 28.738 0.010 0.000 0.907 318 Q HN 0.671 nan 8.270 nan 0.000 0.439 319 Y N 0.585 120.815 120.300 -0.116 0.000 2.242 319 Y HA -0.095 4.453 4.550 -0.003 0.000 0.291 319 Y C 1.601 177.562 175.900 0.101 0.000 1.137 319 Y CA 1.346 59.417 58.100 -0.047 0.000 1.181 319 Y CB -0.042 38.284 38.460 -0.224 0.000 0.989 319 Y HN 0.127 nan 8.280 nan 0.000 0.527 320 L N -0.315 121.009 121.223 0.167 0.000 2.131 320 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 320 L C 2.685 179.570 176.870 0.025 0.000 1.092 320 L CA 1.632 56.535 54.840 0.105 0.000 0.759 320 L CB -0.534 41.649 42.059 0.205 0.000 0.903 320 L HN 0.112 nan 8.230 nan 0.000 0.435 321 R N -0.159 120.365 120.500 0.040 0.000 2.066 321 R HA -0.126 4.212 4.340 -0.003 0.000 0.232 321 R C 2.456 178.757 176.300 0.001 0.000 1.131 321 R CA 1.666 57.781 56.100 0.026 0.000 0.955 321 R CB -0.056 30.267 30.300 0.039 0.000 0.851 321 R HN 0.200 nan 8.270 nan 0.000 0.432 322 S N -0.277 115.419 115.700 -0.007 0.000 2.356 322 S HA -0.129 4.339 4.470 -0.003 0.000 0.223 322 S C 1.863 176.424 174.600 -0.065 0.000 1.032 322 S CA 1.897 60.091 58.200 -0.011 0.000 1.005 322 S CB -0.211 63.018 63.200 0.047 0.000 0.867 322 S HN 0.680 nan 8.310 nan 0.000 0.449 323 T N -0.853 113.598 114.554 -0.172 0.000 3.081 323 T HA 0.128 4.476 4.350 -0.003 0.000 0.255 323 T C 0.540 175.194 174.700 -0.077 0.000 1.113 323 T CA -0.066 61.933 62.100 -0.167 0.000 1.082 323 T CB -0.159 68.507 68.868 -0.337 0.000 0.939 323 T HN 0.187 nan 8.240 nan 0.000 0.506 324 R N 0.631 121.103 120.500 -0.048 0.000 3.516 324 R HA -0.115 4.223 4.340 -0.003 0.000 0.271 324 R C 0.234 176.534 176.300 0.000 0.000 1.098 324 R CA 0.770 56.863 56.100 -0.012 0.000 0.732 324 R CB -2.857 27.440 30.300 -0.005 0.000 1.152 324 R HN 0.761 nan 8.270 nan 0.000 0.455 325 A N 0.585 123.408 122.820 0.004 0.000 2.269 325 A HA 0.577 4.895 4.320 -0.003 0.000 0.327 325 A C 0.225 177.849 177.584 0.066 0.000 1.112 325 A CA -0.499 51.559 52.037 0.036 0.000 0.865 325 A CB 1.208 20.236 19.000 0.047 0.000 1.227 325 A HN 0.283 nan 8.150 nan 0.000 0.498 326 Q N 0.755 120.597 119.800 0.071 0.000 2.282 326 Q HA 0.614 4.953 4.340 -0.003 0.000 0.260 326 Q C -0.395 175.653 176.000 0.080 0.000 0.964 326 Q CA -0.757 55.084 55.803 0.064 0.000 0.880 326 Q CB 1.604 30.368 28.738 0.043 0.000 1.286 326 Q HN 0.990 nan 8.270 nan 0.000 0.445 327 A N 2.797 125.642 122.820 0.042 0.000 2.488 327 A HA 0.486 4.805 4.320 -0.003 0.000 0.249 327 A C 0.197 177.802 177.584 0.035 0.000 1.083 327 A CA 0.301 52.328 52.037 -0.018 0.000 0.768 327 A CB 0.046 18.943 19.000 -0.171 0.000 1.017 327 A HN 0.903 nan 8.150 nan 0.000 0.496 328 A N 5.253 128.139 122.820 0.110 0.000 2.566 328 A HA 0.443 4.761 4.320 -0.003 0.000 0.245 328 A C -1.838 175.830 177.584 0.140 0.000 1.056 328 A CA -0.627 51.492 52.037 0.136 0.000 0.757 328 A CB -0.628 18.566 19.000 0.323 0.000 0.979 328 A HN 0.692 nan 8.150 nan 0.000 0.508 329 P HA 0.113 nan 4.420 nan 0.000 0.269 329 P C 0.245 177.597 177.300 0.088 0.000 1.215 329 P CA -0.162 62.954 63.100 0.027 0.000 0.780 329 P CB 0.648 32.361 31.700 0.021 0.000 0.898 330 K N 0.967 121.453 120.400 0.144 0.000 2.147 330 K HA -0.168 4.151 4.320 -0.003 0.000 0.205 330 K C 1.964 178.699 176.600 0.226 0.000 1.049 330 K CA 1.330 57.743 56.287 0.210 0.000 0.936 330 K CB -0.475 32.107 32.500 0.137 0.000 0.722 330 K HN 0.676 nan 8.250 nan 0.000 0.446 331 H N 0.725 119.862 119.070 0.112 0.000 2.545 331 H HA -0.009 4.545 4.556 -0.003 0.000 0.282 331 H C 1.586 176.903 175.328 -0.019 0.000 1.020 331 H CA 0.624 56.708 56.048 0.059 0.000 1.243 331 H CB -0.253 29.519 29.762 0.016 0.000 1.377 331 H HN 0.174 nan 8.280 nan 0.000 0.581 332 L N -0.102 120.718 121.223 -0.671 0.000 2.376 332 L HA 0.041 4.379 4.340 -0.003 0.000 0.219 332 L C 0.197 176.764 176.870 -0.505 0.000 1.133 332 L CA 0.306 54.656 54.840 -0.817 0.000 0.816 332 L CB -0.197 40.943 42.059 -1.533 0.000 0.933 332 L HN 0.031 nan 8.230 nan 0.000 0.449 333 F N -0.712 119.172 119.950 -0.110 0.000 2.405 333 F HA 0.119 4.644 4.527 -0.003 0.000 0.355 333 F C 1.219 177.013 175.800 -0.010 0.000 1.121 333 F CA -0.591 57.394 58.000 -0.026 0.000 1.112 333 F CB 1.134 40.101 39.000 -0.055 0.000 1.126 333 F HN -0.281 nan 8.300 nan 0.000 0.481 334 V N -0.165 119.827 119.914 0.130 0.000 2.759 334 V HA -0.065 4.053 4.120 -0.003 0.000 0.256 334 V C 0.738 176.892 176.094 0.100 0.000 1.080 334 V CA 1.306 63.670 62.300 0.107 0.000 1.101 334 V CB -0.260 31.613 31.823 0.082 0.000 0.698 334 V HN 0.590 nan 8.190 nan 0.000 0.477 335 S N -0.047 115.705 115.700 0.087 0.000 2.669 335 S HA 0.505 4.973 4.470 -0.003 0.000 0.315 335 S C 0.107 174.750 174.600 0.071 0.000 1.106 335 S CA -0.524 57.718 58.200 0.071 0.000 1.107 335 S CB 1.242 64.462 63.200 0.032 0.000 0.990 335 S HN 0.615 nan 8.310 nan 0.000 0.471 336 Q N 2.275 122.078 119.800 0.006 0.000 2.139 336 Q HA 0.307 4.645 4.340 -0.003 0.000 0.219 336 Q C 0.053 176.041 176.000 -0.020 0.000 0.805 336 Q CA -0.183 55.555 55.803 -0.108 0.000 1.024 336 Q CB 0.781 29.296 28.738 -0.373 0.000 1.163 336 Q HN 0.801 nan 8.270 nan 0.000 0.485 337 S N -0.220 115.565 115.700 0.141 0.000 3.586 337 S HA -0.201 4.267 4.470 -0.003 0.000 0.309 337 S C 0.170 174.878 174.600 0.179 0.000 1.195 337 S CA 0.898 59.221 58.200 0.204 0.000 0.895 337 S CB -1.582 61.786 63.200 0.279 0.000 0.983 337 S HN 0.656 nan 8.310 nan 0.000 0.563 338 H N -0.591 118.578 119.070 0.164 0.000 2.586 338 H HA 0.274 4.828 4.556 -0.003 0.000 0.273 338 H C 0.809 176.204 175.328 0.110 0.000 0.997 338 H CA 0.170 56.291 56.048 0.121 0.000 1.177 338 H CB 0.569 30.397 29.762 0.110 0.000 1.471 338 H HN 0.267 nan 8.280 nan 0.000 0.538 339 S N 1.749 117.583 115.700 0.222 0.000 2.687 339 S HA 0.206 4.674 4.470 -0.003 0.000 0.283 339 S C -2.231 172.462 174.600 0.154 0.000 1.170 339 S CA -1.401 56.901 58.200 0.170 0.000 1.008 339 S CB 1.115 64.405 63.200 0.150 0.000 1.026 339 S HN 0.111 nan 8.310 nan 0.000 0.541 340 P HA 0.125 nan 4.420 nan 0.000 0.263 340 P C -2.418 174.970 177.300 0.147 0.000 1.175 340 P CA -0.780 62.397 63.100 0.129 0.000 0.761 340 P CB -0.755 31.015 31.700 0.117 0.000 0.794 341 P HA 0.162 nan 4.420 nan 0.000 0.272 341 P C -2.474 174.940 177.300 0.190 0.000 1.240 341 P CA -1.594 61.612 63.100 0.176 0.000 0.791 341 P CB -0.762 31.035 31.700 0.162 0.000 0.978 342 P HA 0.126 nan 4.420 nan 0.000 0.270 342 P C -0.148 177.316 177.300 0.272 0.000 1.242 342 P CA -0.214 63.029 63.100 0.238 0.000 0.768 342 P CB 0.126 31.995 31.700 0.282 0.000 0.820 343 L N 3.976 125.363 121.223 0.273 0.000 2.462 343 L HA 0.273 4.611 4.340 -0.003 0.000 0.272 343 L C 1.620 178.620 176.870 0.216 0.000 1.166 343 L CA 1.847 56.863 54.840 0.294 0.000 0.880 343 L CB -0.680 41.596 42.059 0.362 0.000 1.142 343 L HN 0.841 nan 8.230 nan 0.000 0.473 344 G N 3.349 112.187 108.800 0.064 0.000 2.217 344 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.246 344 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.246 344 G C 0.220 174.783 174.900 -0.562 0.000 0.990 344 G CA 0.010 44.845 45.100 -0.441 0.000 0.627 344 G HN 0.420 nan 8.290 nan 0.000 0.522 345 F N 2.615 122.360 119.950 -0.340 0.000 2.308 345 F HA 0.555 5.080 4.527 -0.004 0.000 0.370 345 F C 0.596 176.245 175.800 -0.252 0.000 1.100 345 F CA -0.577 57.146 58.000 -0.462 0.000 1.108 345 F CB 1.283 39.787 39.000 -0.826 0.000 1.293 345 F HN -0.030 nan 8.300 nan 0.000 0.478 346 Q N 2.178 121.920 119.800 -0.096 0.000 2.257 346 Q HA 0.406 4.745 4.340 -0.003 0.000 0.262 346 Q C -0.326 175.659 176.000 -0.025 0.000 0.997 346 Q CA -1.095 54.691 55.803 -0.028 0.000 0.873 346 Q CB 2.920 31.636 28.738 -0.038 0.000 1.312 346 Q HN 0.295 nan 8.270 nan 0.000 0.450 347 V N 1.440 121.361 119.914 0.013 0.000 2.625 347 V HA 0.050 4.168 4.120 -0.003 0.000 0.305 347 V C 1.411 177.500 176.094 -0.007 0.000 1.055 347 V CA 2.069 64.377 62.300 0.013 0.000 1.209 347 V CB -0.309 31.525 31.823 0.019 0.000 0.877 347 V HN 1.151 nan 8.190 nan 0.000 0.489 348 G N 3.745 112.543 108.800 -0.003 0.000 2.213 348 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.226 348 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.226 348 G C 0.132 175.029 174.900 -0.005 0.000 0.992 348 G CA 0.095 45.195 45.100 -0.001 0.000 0.632 348 G HN 0.541 nan 8.290 nan 0.000 0.511 349 M N 0.657 120.236 119.600 -0.035 0.000 2.228 349 M HA 0.454 4.932 4.480 -0.003 0.000 0.326 349 M C 0.629 176.918 176.300 -0.019 0.000 1.122 349 M CA 0.435 55.697 55.300 -0.063 0.000 1.161 349 M CB 0.810 33.317 32.600 -0.156 0.000 1.437 349 M HN 0.058 nan 8.290 nan 0.000 0.465 350 K N 2.306 122.699 120.400 -0.011 0.000 2.267 350 K HA 0.864 5.182 4.320 -0.003 0.000 0.246 350 K C -1.098 175.485 176.600 -0.028 0.000 0.954 350 K CA -0.742 55.597 56.287 0.086 0.000 0.824 350 K CB 2.098 34.767 32.500 0.282 0.000 1.167 350 K HN 0.639 nan 8.250 nan 0.000 0.431 351 L N -2.348 118.927 121.223 0.086 0.000 2.801 351 L HA 0.553 4.891 4.340 -0.003 0.000 0.264 351 L C -1.421 175.594 176.870 0.242 0.000 1.086 351 L CA -1.179 53.712 54.840 0.084 0.000 0.920 351 L CB 1.714 43.928 42.059 0.258 0.000 1.529 351 L HN 0.457 nan 8.230 nan 0.000 0.399 352 E N 0.427 120.766 120.200 0.232 0.000 2.179 352 E HA 0.764 5.112 4.350 -0.003 0.000 0.275 352 E C -0.986 175.760 176.600 0.242 0.000 0.945 352 E CA -0.901 55.698 56.400 0.332 0.000 0.792 352 E CB 2.221 32.164 29.700 0.405 0.000 1.125 352 E HN 0.779 nan 8.360 nan 0.000 0.397 353 A N 2.245 125.220 122.820 0.259 0.000 2.414 353 A HA 0.463 4.781 4.320 -0.003 0.000 0.306 353 A C -0.555 177.306 177.584 0.461 0.000 1.054 353 A CA -0.741 51.473 52.037 0.294 0.000 0.724 353 A CB 1.200 20.253 19.000 0.089 0.000 1.267 353 A HN 0.400 nan 8.150 nan 0.000 0.418 354 V N 2.356 122.529 119.914 0.432 0.000 2.599 354 V HA 0.050 4.168 4.120 -0.003 0.000 0.300 354 V C 0.363 176.680 176.094 0.372 0.000 1.034 354 V CA 0.167 62.676 62.300 0.350 0.000 1.115 354 V CB 0.719 32.749 31.823 0.345 0.000 0.934 354 V HN 0.876 nan 8.190 nan 0.000 0.485 355 D N 4.784 125.203 120.400 0.032 0.000 2.352 355 D HA 0.138 4.776 4.640 -0.003 0.000 0.245 355 D C 1.286 177.492 176.300 -0.156 0.000 1.224 355 D CA -0.223 53.599 54.000 -0.297 0.000 0.879 355 D CB 0.657 41.032 40.800 -0.710 0.000 1.057 355 D HN 0.442 nan 8.370 nan 0.000 0.491 356 R N 3.182 123.603 120.500 -0.131 0.000 2.237 356 R HA -0.037 4.302 4.340 -0.003 0.000 0.219 356 R C 1.581 177.780 176.300 -0.168 0.000 1.080 356 R CA 0.772 56.718 56.100 -0.257 0.000 0.995 356 R CB 0.065 30.049 30.300 -0.527 0.000 0.875 356 R HN 0.514 nan 8.270 nan 0.000 0.462 357 M N -0.013 119.522 119.600 -0.108 0.000 2.514 357 M HA 0.012 4.491 4.480 -0.003 0.000 0.258 357 M C -0.005 176.239 176.300 -0.093 0.000 1.119 357 M CA 0.829 56.086 55.300 -0.072 0.000 1.111 357 M CB 0.519 33.121 32.600 0.004 0.000 1.390 357 M HN -0.012 nan 8.290 nan 0.000 0.475 358 N N 0.341 118.950 118.700 -0.151 0.000 2.733 358 N HA 0.195 4.934 4.740 -0.003 0.000 0.271 358 N C -2.325 173.103 175.510 -0.137 0.000 1.720 358 N CA -0.685 52.269 53.050 -0.160 0.000 0.803 358 N CB 0.903 39.246 38.487 -0.239 0.000 1.208 358 N HN 0.041 nan 8.380 nan 0.000 0.498 359 P HA -0.082 nan 4.420 nan 0.000 0.230 359 P C 1.226 178.518 177.300 -0.014 0.000 1.158 359 P CA 0.872 63.940 63.100 -0.053 0.000 0.769 359 P CB 0.185 31.853 31.700 -0.052 0.000 0.807 360 S N -1.191 114.490 115.700 -0.031 0.000 2.555 360 S HA 0.023 4.491 4.470 -0.003 0.000 0.230 360 S C 0.808 175.406 174.600 -0.003 0.000 0.978 360 S CA 0.046 58.240 58.200 -0.009 0.000 0.934 360 S CB -0.923 62.264 63.200 -0.023 0.000 0.766 360 S HN 0.086 nan 8.310 nan 0.000 0.533 361 L N 1.990 123.192 121.223 -0.035 0.000 2.307 361 L HA 0.599 4.937 4.340 -0.003 0.000 0.284 361 L C -0.887 175.996 176.870 0.023 0.000 1.023 361 L CA -0.920 53.893 54.840 -0.046 0.000 0.810 361 L CB 1.916 43.878 42.059 -0.161 0.000 1.231 361 L HN -0.029 nan 8.230 nan 0.000 0.423 362 V N 2.028 121.997 119.914 0.092 0.000 2.417 362 V HA 0.498 4.616 4.120 -0.003 0.000 0.291 362 V C -0.207 175.978 176.094 0.151 0.000 1.024 362 V CA -0.401 62.013 62.300 0.189 0.000 0.861 362 V CB 1.609 33.613 31.823 0.301 0.000 0.985 362 V HN 0.900 nan 8.190 nan 0.000 0.436 363 C N 3.257 122.685 119.300 0.214 0.000 2.994 363 C HA 0.624 5.082 4.460 -0.003 0.000 0.304 363 C C 0.110 175.204 174.990 0.173 0.000 1.273 363 C CA -1.063 58.041 59.018 0.142 0.000 1.537 363 C CB 1.711 29.563 27.740 0.186 0.000 2.001 363 C HN 0.567 nan 8.230 nan 0.000 0.471 364 V N 2.227 122.125 119.914 -0.027 0.000 2.529 364 V HA 0.469 4.587 4.120 -0.003 0.000 0.292 364 V C 0.630 176.784 176.094 0.101 0.000 1.028 364 V CA 0.931 63.213 62.300 -0.031 0.000 1.074 364 V CB 0.321 31.774 31.823 -0.618 0.000 0.958 364 V HN 1.154 nan 8.190 nan 0.000 0.481 365 A N 4.622 127.550 122.820 0.181 0.000 2.569 365 A HA 0.922 5.240 4.320 -0.003 0.000 0.290 365 A C -0.616 177.025 177.584 0.096 0.000 1.136 365 A CA -0.593 51.407 52.037 -0.062 0.000 0.710 365 A CB 2.165 20.902 19.000 -0.438 0.000 1.303 365 A HN 0.656 nan 8.150 nan 0.000 0.413 366 S N -0.668 115.043 115.700 0.019 0.000 2.549 366 S HA 0.537 5.006 4.470 -0.003 0.000 0.280 366 S C -0.874 173.745 174.600 0.032 0.000 1.109 366 S CA -0.507 57.748 58.200 0.092 0.000 0.905 366 S CB 1.764 65.067 63.200 0.172 0.000 1.081 366 S HN 0.804 nan 8.310 nan 0.000 0.477 367 V N 3.174 123.102 119.914 0.023 0.000 2.439 367 V HA 0.226 4.344 4.120 -0.003 0.000 0.271 367 V C 1.376 177.482 176.094 0.019 0.000 1.040 367 V CA 0.257 62.567 62.300 0.017 0.000 1.002 367 V CB 0.261 32.066 31.823 -0.030 0.000 1.000 367 V HN 1.150 nan 8.190 nan 0.000 0.477 368 T N -0.793 113.762 114.554 0.002 0.000 3.044 368 T HA 0.242 4.590 4.350 -0.003 0.000 0.260 368 T C 0.088 174.802 174.700 0.024 0.000 1.019 368 T CA -0.099 61.995 62.100 -0.010 0.000 0.921 368 T CB 0.300 69.129 68.868 -0.065 0.000 1.053 368 T HN 0.565 nan 8.240 nan 0.000 0.533 369 D N 0.007 120.435 120.400 0.047 0.000 2.706 369 D HA 0.477 5.115 4.640 -0.003 0.000 0.225 369 D C -1.845 174.631 176.300 0.294 0.000 1.241 369 D CA -0.421 53.696 54.000 0.194 0.000 0.784 369 D CB 2.413 43.357 40.800 0.240 0.000 1.521 369 D HN 0.013 nan 8.370 nan 0.000 0.461 370 V N 2.351 122.518 119.914 0.420 0.000 2.569 370 V HA 0.571 4.689 4.120 -0.003 0.000 0.301 370 V C -0.640 175.745 176.094 0.484 0.000 1.044 370 V CA -0.684 61.879 62.300 0.439 0.000 0.874 370 V CB 1.934 33.933 31.823 0.293 0.000 1.002 370 V HN 0.451 nan 8.190 nan 0.000 0.424 371 V N 4.176 124.396 119.914 0.510 0.000 2.488 371 V HA 0.473 4.591 4.120 -0.003 0.000 0.293 371 V C 0.181 176.443 176.094 0.280 0.000 1.027 371 V CA -0.424 62.119 62.300 0.405 0.000 0.862 371 V CB 1.168 33.212 31.823 0.368 0.000 1.008 371 V HN 1.015 nan 8.190 nan 0.000 0.428 372 D N 3.255 123.801 120.400 0.243 0.000 3.608 372 D HA -0.273 4.365 4.640 -0.003 0.000 0.152 372 D C 1.610 178.023 176.300 0.188 0.000 0.971 372 D CA 2.127 56.241 54.000 0.190 0.000 1.072 372 D CB -0.706 40.184 40.800 0.151 0.000 0.507 372 D HN 0.841 nan 8.370 nan 0.000 0.520 373 S N 0.937 116.727 115.700 0.149 0.000 2.593 373 S HA 0.207 4.675 4.470 -0.003 0.000 0.217 373 S C 0.780 175.457 174.600 0.129 0.000 0.966 373 S CA 0.330 58.612 58.200 0.138 0.000 0.914 373 S CB 0.383 63.644 63.200 0.101 0.000 0.776 373 S HN 0.311 nan 8.310 nan 0.000 0.523 374 R N 0.210 120.809 120.500 0.166 0.000 2.892 374 R HA 0.742 5.080 4.340 -0.003 0.000 0.265 374 R C -1.163 175.350 176.300 0.354 0.000 1.025 374 R CA -0.929 55.246 56.100 0.126 0.000 0.982 374 R CB 1.319 31.701 30.300 0.137 0.000 1.185 374 R HN 0.405 nan 8.270 nan 0.000 0.484 375 F N -0.776 119.334 119.950 0.266 0.000 2.613 375 F HA 0.608 5.133 4.527 -0.004 0.000 0.314 375 F C -1.412 174.294 175.800 -0.157 0.000 1.075 375 F CA -1.583 56.492 58.000 0.125 0.000 0.945 375 F CB 0.935 39.913 39.000 -0.036 0.000 1.310 375 F HN 0.222 nan 8.300 nan 0.000 0.467 376 L N 2.759 123.752 121.223 -0.384 0.000 2.282 376 L HA 0.720 5.058 4.340 -0.003 0.000 0.288 376 L C -1.071 175.619 176.870 -0.301 0.000 1.033 376 L CA -0.602 53.749 54.840 -0.814 0.000 0.807 376 L CB 1.450 42.746 42.059 -1.270 0.000 1.209 376 L HN 0.613 nan 8.230 nan 0.000 0.423 377 V N 5.058 124.739 119.914 -0.389 0.000 2.407 377 V HA 0.340 4.458 4.120 -0.003 0.000 0.278 377 V C -0.663 175.169 176.094 -0.438 0.000 1.037 377 V CA -0.505 61.552 62.300 -0.406 0.000 0.900 377 V CB 1.026 32.434 31.823 -0.693 0.000 0.983 377 V HN 0.882 nan 8.190 nan 0.000 0.459 378 H N 4.248 123.062 119.070 -0.427 0.000 2.538 378 H HA 0.571 5.125 4.556 -0.003 0.000 0.353 378 H C -1.350 173.759 175.328 -0.367 0.000 1.109 378 H CA -0.966 54.928 56.048 -0.257 0.000 1.192 378 H CB 1.324 31.036 29.762 -0.083 0.000 1.555 378 H HN 0.444 nan 8.280 nan 0.000 0.518 379 F N 3.178 122.778 119.950 -0.584 0.000 2.375 379 F HA 0.176 4.701 4.527 -0.004 0.000 0.362 379 F C 0.176 175.774 175.800 -0.336 0.000 1.129 379 F CA -0.736 57.078 58.000 -0.311 0.000 1.154 379 F CB 0.354 39.212 39.000 -0.238 0.000 1.205 379 F HN 0.559 nan 8.300 nan 0.000 0.513 380 D N 2.753 123.153 120.400 0.001 0.000 2.586 380 D HA -0.111 4.527 4.640 -0.003 0.000 0.234 380 D C 0.982 177.365 176.300 0.139 0.000 1.132 380 D CA 1.052 55.138 54.000 0.144 0.000 0.860 380 D CB 0.085 41.023 40.800 0.230 0.000 1.159 380 D HN 0.563 nan 8.370 nan 0.000 0.490 381 N N 0.379 119.166 118.700 0.145 0.000 2.753 381 N HA -0.214 4.524 4.740 -0.003 0.000 0.251 381 N C -1.260 174.153 175.510 -0.161 0.000 1.097 381 N CA 0.803 53.849 53.050 -0.007 0.000 0.786 381 N CB -0.812 37.611 38.487 -0.107 0.000 1.137 381 N HN 0.491 nan 8.380 nan 0.000 0.566 382 W N 0.665 121.999 121.300 0.057 0.000 2.671 382 W HA 0.400 5.059 4.660 -0.002 0.000 0.360 382 W C 0.571 177.231 176.519 0.235 0.000 1.128 382 W CA -0.608 56.791 57.345 0.091 0.000 1.184 382 W CB 0.282 29.702 29.460 -0.068 0.000 1.415 382 W HN 0.014 nan 8.180 nan 0.000 0.604 383 D N 0.421 121.189 120.400 0.614 0.000 2.358 383 D HA -0.053 4.585 4.640 -0.003 0.000 0.244 383 D C 0.535 177.117 176.300 0.470 0.000 1.163 383 D CA 0.086 54.355 54.000 0.448 0.000 0.945 383 D CB 1.130 42.118 40.800 0.313 0.000 1.152 383 D HN 0.388 nan 8.370 nan 0.000 0.451 384 D N 0.594 121.214 120.400 0.365 0.000 2.350 384 D HA -0.116 4.522 4.640 -0.003 0.000 0.216 384 D C 1.722 178.172 176.300 0.250 0.000 0.968 384 D CA 1.182 55.393 54.000 0.352 0.000 0.894 384 D CB -0.262 40.683 40.800 0.242 0.000 0.909 384 D HN 0.650 nan 8.370 nan 0.000 0.520 385 T N -2.093 112.543 114.554 0.137 0.000 3.051 385 T HA -0.146 4.203 4.350 -0.003 0.000 0.269 385 T C 1.602 176.239 174.700 -0.105 0.000 1.127 385 T CA 0.507 62.576 62.100 -0.052 0.000 1.107 385 T CB -0.462 68.279 68.868 -0.211 0.000 0.898 385 T HN 0.173 nan 8.240 nan 0.000 0.517 386 Y N 1.427 121.799 120.300 0.120 0.000 2.511 386 Y HA 0.249 4.798 4.550 -0.003 0.000 0.279 386 Y C 0.722 176.805 175.900 0.304 0.000 1.157 386 Y CA -1.050 57.122 58.100 0.121 0.000 1.300 386 Y CB -0.263 38.190 38.460 -0.011 0.000 1.052 386 Y HN 0.194 nan 8.280 nan 0.000 0.529 387 D N 0.320 120.943 120.400 0.372 0.000 2.400 387 D HA 0.100 4.738 4.640 -0.003 0.000 0.238 387 D C -0.476 175.938 176.300 0.190 0.000 1.157 387 D CA 0.633 54.755 54.000 0.203 0.000 0.889 387 D CB 0.403 41.259 40.800 0.094 0.000 1.199 387 D HN 0.256 nan 8.370 nan 0.000 0.436 388 Y N -2.493 117.801 120.300 -0.010 0.000 2.581 388 Y HA 0.559 5.107 4.550 -0.003 0.000 0.337 388 Y C -1.514 174.285 175.900 -0.168 0.000 1.108 388 Y CA -1.674 56.406 58.100 -0.033 0.000 1.033 388 Y CB 0.371 38.851 38.460 0.033 0.000 1.318 388 Y HN 0.278 nan 8.280 nan 0.000 0.459 389 W N 1.052 122.440 121.300 0.147 0.000 2.313 389 W HA 0.658 5.316 4.660 -0.003 0.000 0.328 389 W C -0.495 175.988 176.519 -0.061 0.000 1.197 389 W CA 0.032 57.366 57.345 -0.018 0.000 1.235 389 W CB 1.628 31.076 29.460 -0.021 0.000 1.158 389 W HN 0.785 nan 8.180 nan 0.000 0.578 390 C N 2.136 121.364 119.300 -0.120 0.000 3.288 390 C HA 0.451 4.909 4.460 -0.003 0.000 0.318 390 C C -0.706 173.817 174.990 -0.779 0.000 1.356 390 C CA -0.542 58.217 59.018 -0.433 0.000 1.359 390 C CB 1.415 28.653 27.740 -0.836 0.000 1.688 390 C HN 0.733 nan 8.230 nan 0.000 0.467 391 D N 0.267 120.343 120.400 -0.540 0.000 2.585 391 D HA 0.540 5.178 4.640 -0.003 0.000 0.254 391 D C -2.436 173.703 176.300 -0.269 0.000 1.067 391 D CA -1.363 52.365 54.000 -0.453 0.000 1.090 391 D CB 0.387 41.091 40.800 -0.159 0.000 1.408 391 D HN 0.115 nan 8.370 nan 0.000 0.554 392 P HA -0.090 nan 4.420 nan 0.000 0.221 392 P C 0.875 178.206 177.300 0.050 0.000 1.145 392 P CA 1.555 64.614 63.100 -0.069 0.000 0.795 392 P CB 0.039 31.795 31.700 0.094 0.000 0.775 393 S N -3.038 112.678 115.700 0.025 0.000 2.556 393 S HA 0.103 4.571 4.470 -0.003 0.000 0.216 393 S C 0.964 175.549 174.600 -0.025 0.000 0.970 393 S CA -0.360 57.862 58.200 0.037 0.000 0.912 393 S CB -0.828 62.397 63.200 0.042 0.000 0.790 393 S HN 0.011 nan 8.310 nan 0.000 0.504 394 S N 3.775 119.454 115.700 -0.035 0.000 2.575 394 S HA 0.139 4.608 4.470 -0.003 0.000 0.295 394 S C -1.221 173.262 174.600 -0.194 0.000 1.267 394 S CA -0.932 57.229 58.200 -0.065 0.000 1.074 394 S CB 0.619 63.846 63.200 0.046 0.000 0.829 394 S HN 0.281 nan 8.310 nan 0.000 0.497 395 P HA -0.026 nan 4.420 nan 0.000 0.234 395 P C 0.037 176.914 177.300 -0.706 0.000 1.167 395 P CA 0.995 63.689 63.100 -0.677 0.000 0.763 395 P CB -0.126 30.910 31.700 -1.105 0.000 0.835 396 Y N 0.109 120.300 120.300 -0.181 0.000 2.457 396 Y HA 0.255 4.804 4.550 -0.002 0.000 0.263 396 Y C 1.548 177.351 175.900 -0.163 0.000 1.164 396 Y CA -0.550 57.489 58.100 -0.102 0.000 1.274 396 Y CB -0.235 38.236 38.460 0.019 0.000 1.097 396 Y HN -0.040 nan 8.280 nan 0.000 0.523 397 I N -2.846 117.562 120.570 -0.271 0.000 2.785 397 I HA 0.640 4.808 4.170 -0.003 0.000 0.302 397 I C -0.762 174.955 176.117 -0.666 0.000 1.069 397 I CA -0.898 60.307 61.300 -0.157 0.000 1.045 397 I CB 2.433 40.606 38.000 0.289 0.000 1.236 397 I HN -0.165 nan 8.210 nan 0.000 0.429 398 H N 1.640 120.626 119.070 -0.140 0.000 3.046 398 H HA 0.465 5.020 4.556 -0.003 0.000 0.361 398 H C -2.823 172.029 175.328 -0.793 0.000 1.235 398 H CA -1.429 54.216 56.048 -0.671 0.000 1.146 398 H CB 2.379 31.613 29.762 -0.881 0.000 1.859 398 H HN 0.437 nan 8.280 nan 0.000 0.548 399 P HA 0.007 nan 4.420 nan 0.000 0.272 399 P C 0.179 177.316 177.300 -0.271 0.000 1.240 399 P CA -0.445 62.231 63.100 -0.707 0.000 0.791 399 P CB 0.904 32.204 31.700 -0.667 0.000 0.978 400 V N 1.632 121.309 119.914 -0.394 0.000 2.583 400 V HA 0.138 4.256 4.120 -0.003 0.000 0.302 400 V C 1.813 177.706 176.094 -0.334 0.000 1.033 400 V CA 2.366 64.251 62.300 -0.690 0.000 1.194 400 V CB -0.876 30.281 31.823 -1.110 0.000 0.879 400 V HN 1.102 nan 8.190 nan 0.000 0.482 401 G N 4.551 113.305 108.800 -0.077 0.000 2.179 401 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.220 401 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.220 401 G C 0.499 175.467 174.900 0.112 0.000 0.990 401 G CA 0.544 45.689 45.100 0.074 0.000 0.646 401 G HN 0.902 nan 8.290 nan 0.000 0.517 402 W N 0.746 122.016 121.300 -0.050 0.000 2.333 402 W HA -0.092 4.566 4.660 -0.003 0.000 0.316 402 W C 2.551 179.035 176.519 -0.059 0.000 1.215 402 W CA 2.775 60.071 57.345 -0.082 0.000 1.278 402 W CB -0.690 28.694 29.460 -0.127 0.000 1.154 402 W HN 0.350 nan 8.180 nan 0.000 0.486 403 C N 0.295 119.680 119.300 0.142 0.000 2.376 403 C HA -0.319 4.139 4.460 -0.003 0.000 0.275 403 C C 2.768 177.656 174.990 -0.171 0.000 1.200 403 C CA 1.921 60.893 59.018 -0.077 0.000 1.756 403 C CB -1.606 26.230 27.740 0.160 0.000 2.050 403 C HN 0.637 nan 8.230 nan 0.000 0.460 404 Q N 1.000 120.781 119.800 -0.032 0.000 2.045 404 Q HA -0.236 4.102 4.340 -0.003 0.000 0.206 404 Q C 2.102 178.029 176.000 -0.122 0.000 0.991 404 Q CA 1.973 57.754 55.803 -0.038 0.000 0.851 404 Q CB -0.243 28.521 28.738 0.042 0.000 0.911 404 Q HN 0.597 nan 8.270 nan 0.000 0.418 405 K N -0.582 119.717 120.400 -0.167 0.000 2.209 405 K HA -0.129 4.190 4.320 -0.003 0.000 0.204 405 K C 2.041 178.453 176.600 -0.314 0.000 1.048 405 K CA 1.137 57.300 56.287 -0.207 0.000 0.940 405 K CB 0.109 32.490 32.500 -0.198 0.000 0.729 405 K HN 0.327 nan 8.250 nan 0.000 0.451 406 Q N -0.639 118.858 119.800 -0.505 0.000 2.425 406 Q HA 0.035 4.374 4.340 -0.003 0.000 0.204 406 Q C 0.936 176.738 176.000 -0.329 0.000 0.933 406 Q CA 0.687 56.156 55.803 -0.557 0.000 0.939 406 Q CB 0.598 28.704 28.738 -1.053 0.000 1.044 406 Q HN 0.496 nan 8.270 nan 0.000 0.513 407 G N 1.703 110.361 108.800 -0.237 0.000 2.249 407 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.273 407 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.273 407 G C 0.100 174.918 174.900 -0.137 0.000 1.036 407 G CA 0.468 45.478 45.100 -0.149 0.000 0.824 407 G HN 0.099 nan 8.290 nan 0.000 0.504 408 K N 0.372 120.668 120.400 -0.173 0.000 2.138 408 K HA 0.510 4.828 4.320 -0.003 0.000 0.263 408 K C -2.349 174.222 176.600 -0.048 0.000 0.965 408 K CA -2.019 54.200 56.287 -0.114 0.000 0.868 408 K CB 1.593 33.994 32.500 -0.164 0.000 1.083 408 K HN 0.008 nan 8.250 nan 0.000 0.443 409 P HA 0.119 nan 4.420 nan 0.000 0.271 409 P C -0.831 176.475 177.300 0.011 0.000 1.216 409 P CA -0.575 62.519 63.100 -0.009 0.000 0.776 409 P CB 0.494 32.184 31.700 -0.016 0.000 0.881 410 L N 2.917 124.136 121.223 -0.007 0.000 2.295 410 L HA 0.443 4.781 4.340 -0.003 0.000 0.285 410 L C -0.333 176.450 176.870 -0.144 0.000 1.035 410 L CA 0.169 54.988 54.840 -0.034 0.000 0.806 410 L CB 1.196 43.237 42.059 -0.031 0.000 1.214 410 L HN 0.252 nan 8.230 nan 0.000 0.426 411 T N 7.214 121.677 114.554 -0.151 0.000 2.728 411 T HA 0.420 4.768 4.350 -0.003 0.000 0.296 411 T C -2.417 172.071 174.700 -0.352 0.000 0.940 411 T CA -0.876 61.117 62.100 -0.178 0.000 1.013 411 T CB 0.724 69.526 68.868 -0.111 0.000 0.912 411 T HN 0.511 nan 8.240 nan 0.000 0.484 412 P HA 0.338 nan 4.420 nan 0.000 0.279 412 P C -2.751 174.270 177.300 -0.466 0.000 1.282 412 P CA -1.888 60.650 63.100 -0.937 0.000 0.788 412 P CB -0.493 30.598 31.700 -1.014 0.000 1.139 413 P HA 0.011 nan 4.420 nan 0.000 0.267 413 P C 0.021 177.240 177.300 -0.134 0.000 1.201 413 P CA 0.238 63.247 63.100 -0.151 0.000 0.775 413 P CB 0.037 31.695 31.700 -0.069 0.000 0.854 414 Q N 2.018 121.551 119.800 -0.444 0.000 2.283 414 Q HA -0.130 4.208 4.340 -0.003 0.000 0.301 414 Q C 0.021 175.805 176.000 -0.360 0.000 1.063 414 Q CA 0.442 55.779 55.803 -0.776 0.000 0.952 414 Q CB -0.372 27.329 28.738 -1.729 0.000 1.166 414 Q HN 0.395 nan 8.270 nan 0.000 0.381 415 D N 2.443 122.703 120.400 -0.232 0.000 2.751 415 D HA -0.273 4.365 4.640 -0.003 0.000 0.233 415 D C -1.381 174.893 176.300 -0.043 0.000 1.149 415 D CA 0.756 54.684 54.000 -0.119 0.000 0.682 415 D CB -1.320 39.391 40.800 -0.148 0.000 1.068 415 D HN 0.582 nan 8.370 nan 0.000 0.429 416 Y N 0.064 120.292 120.300 -0.119 0.000 2.620 416 Y HA 0.310 4.858 4.550 -0.002 0.000 0.330 416 Y C -1.781 174.103 175.900 -0.026 0.000 1.186 416 Y CA -1.462 56.599 58.100 -0.064 0.000 1.467 416 Y CB 0.693 39.106 38.460 -0.080 0.000 1.262 416 Y HN -0.008 nan 8.280 nan 0.000 0.550 417 P HA 0.073 nan 4.420 nan 0.000 0.270 417 P C -0.981 176.275 177.300 -0.073 0.000 1.242 417 P CA 0.253 63.230 63.100 -0.205 0.000 0.768 417 P CB 0.367 31.921 31.700 -0.244 0.000 0.820 418 D N 4.345 124.759 120.400 0.023 0.000 3.437 418 D HA -0.115 4.523 4.640 -0.003 0.000 0.243 418 D C -1.688 174.731 176.300 0.199 0.000 1.104 418 D CA 0.062 54.110 54.000 0.080 0.000 1.009 418 D CB -0.516 40.315 40.800 0.052 0.000 0.937 418 D HN 0.218 nan 8.370 nan 0.000 0.417 419 P HA 0.030 nan 4.420 nan 0.000 0.231 419 P C 0.612 177.973 177.300 0.102 0.000 1.168 419 P CA 0.770 63.981 63.100 0.186 0.000 0.779 419 P CB 0.204 31.954 31.700 0.084 0.000 0.844 420 D N -1.188 119.263 120.400 0.086 0.000 2.317 420 D HA -0.066 4.572 4.640 -0.003 0.000 0.211 420 D C 1.190 177.532 176.300 0.070 0.000 0.966 420 D CA 0.656 54.690 54.000 0.057 0.000 0.876 420 D CB -0.673 40.151 40.800 0.041 0.000 0.927 420 D HN 0.073 nan 8.370 nan 0.000 0.519 421 N N 0.078 118.839 118.700 0.101 0.000 2.235 421 N HA 0.054 4.793 4.740 -0.003 0.000 0.209 421 N C -0.389 175.163 175.510 0.069 0.000 1.122 421 N CA -0.310 52.787 53.050 0.079 0.000 0.845 421 N CB 0.004 38.537 38.487 0.077 0.000 1.004 421 N HN 0.158 nan 8.380 nan 0.000 0.499 422 F N 2.134 122.027 119.950 -0.095 0.000 2.612 422 F HA -0.031 4.495 4.527 -0.003 0.000 0.389 422 F C 0.413 176.097 175.800 -0.193 0.000 1.055 422 F CA -0.398 57.429 58.000 -0.289 0.000 1.232 422 F CB 0.380 39.038 39.000 -0.570 0.000 1.044 422 F HN 0.001 nan 8.300 nan 0.000 0.560 423 C N 8.118 126.864 119.300 -0.924 0.000 2.346 423 C HA 0.273 4.732 4.460 -0.003 0.000 0.326 423 C C 1.072 175.652 174.990 -0.683 0.000 1.224 423 C CA -1.128 57.583 59.018 -0.511 0.000 1.408 423 C CB -0.840 26.782 27.740 -0.195 0.000 2.089 423 C HN 1.144 nan 8.230 nan 0.000 0.456 424 W N 2.740 123.751 121.300 -0.482 0.000 2.318 424 W HA -0.151 4.506 4.660 -0.004 0.000 0.313 424 W C 2.374 178.842 176.519 -0.086 0.000 1.221 424 W CA 1.891 59.117 57.345 -0.199 0.000 1.266 424 W CB 0.296 29.789 29.460 0.055 0.000 1.150 424 W HN 0.790 nan 8.180 nan 0.000 0.496 425 E N 0.221 120.539 120.200 0.196 0.000 2.204 425 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 425 E C 1.702 178.346 176.600 0.074 0.000 0.989 425 E CA 1.250 57.721 56.400 0.119 0.000 0.824 425 E CB -0.601 29.140 29.700 0.069 0.000 0.756 425 E HN 0.196 nan 8.360 nan 0.000 0.477 426 K N 0.908 121.323 120.400 0.025 0.000 2.062 426 K HA -0.159 4.159 4.320 -0.003 0.000 0.205 426 K C 1.992 178.645 176.600 0.087 0.000 1.051 426 K CA 0.855 57.160 56.287 0.029 0.000 0.941 426 K CB -0.630 31.870 32.500 0.001 0.000 0.719 426 K HN 0.149 nan 8.250 nan 0.000 0.440 427 Y N 0.872 121.122 120.300 -0.083 0.000 2.200 427 Y HA -0.080 4.469 4.550 -0.003 0.000 0.290 427 Y C 1.570 177.553 175.900 0.139 0.000 1.137 427 Y CA 1.629 59.739 58.100 0.017 0.000 1.163 427 Y CB -0.177 38.195 38.460 -0.147 0.000 0.988 427 Y HN -0.001 nan 8.280 nan 0.000 0.518 428 L N 0.078 121.404 121.223 0.170 0.000 2.042 428 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 428 L C 2.612 179.473 176.870 -0.014 0.000 1.076 428 L CA 2.031 56.915 54.840 0.073 0.000 0.749 428 L CB -0.697 41.441 42.059 0.132 0.000 0.893 428 L HN 0.295 nan 8.230 nan 0.000 0.432 429 E N 0.804 121.010 120.200 0.010 0.000 2.051 429 E HA -0.262 4.086 4.350 -0.003 0.000 0.192 429 E C 1.989 178.573 176.600 -0.026 0.000 0.991 429 E CA 1.638 58.035 56.400 -0.005 0.000 0.799 429 E CB -0.007 29.700 29.700 0.010 0.000 0.748 429 E HN 0.668 nan 8.360 nan 0.000 0.449 430 E N 0.018 120.202 120.200 -0.027 0.000 2.153 430 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 430 E C 1.790 178.344 176.600 -0.076 0.000 0.988 430 E CA 1.683 58.066 56.400 -0.030 0.000 0.811 430 E CB -0.483 29.230 29.700 0.020 0.000 0.746 430 E HN 0.268 nan 8.360 nan 0.000 0.466 431 T N -2.860 111.597 114.554 -0.162 0.000 3.107 431 T HA 0.332 4.681 4.350 -0.003 0.000 0.249 431 T C 1.429 176.071 174.700 -0.095 0.000 1.096 431 T CA 0.169 62.166 62.100 -0.171 0.000 1.012 431 T CB 0.282 68.945 68.868 -0.342 0.000 0.977 431 T HN 0.396 nan 8.240 nan 0.000 0.527 432 G N 1.125 109.885 108.800 -0.067 0.000 2.283 432 G HA2 0.002 3.960 3.960 -0.003 0.000 0.280 432 G HA3 0.002 3.960 3.960 -0.003 0.000 0.280 432 G C 0.182 175.059 174.900 -0.039 0.000 1.029 432 G CA 0.054 45.130 45.100 -0.041 0.000 0.840 432 G HN 1.201 nan 8.290 nan 0.000 0.505 433 A N -0.756 122.037 122.820 -0.046 0.000 2.330 433 A HA 0.978 5.297 4.320 -0.003 0.000 0.329 433 A C 0.389 177.961 177.584 -0.020 0.000 1.135 433 A CA 0.475 52.495 52.037 -0.029 0.000 0.817 433 A CB 1.521 20.507 19.000 -0.023 0.000 1.269 433 A HN 1.779 nan 8.150 nan 0.000 0.469 434 S N 0.005 115.686 115.700 -0.032 0.000 2.607 434 S HA 0.787 5.255 4.470 -0.003 0.000 0.303 434 S C 0.038 174.583 174.600 -0.091 0.000 1.086 434 S CA -0.154 58.014 58.200 -0.053 0.000 0.995 434 S CB 1.500 64.664 63.200 -0.060 0.000 1.084 434 S HN 1.872 nan 8.310 nan 0.000 0.507 435 A N 1.510 124.246 122.820 -0.139 0.000 2.477 435 A HA 0.498 4.816 4.320 -0.003 0.000 0.246 435 A C 0.303 177.747 177.584 -0.233 0.000 1.078 435 A CA -0.565 51.340 52.037 -0.220 0.000 0.770 435 A CB -0.355 18.480 19.000 -0.275 0.000 1.011 435 A HN 0.980 nan 8.150 nan 0.000 0.494 436 V N 5.484 125.233 119.914 -0.274 0.000 2.584 436 V HA 0.050 4.168 4.120 -0.003 0.000 0.303 436 V C -1.550 174.314 176.094 -0.383 0.000 1.035 436 V CA -0.480 61.547 62.300 -0.456 0.000 1.172 436 V CB -0.142 31.272 31.823 -0.682 0.000 0.896 436 V HN 0.857 nan 8.190 nan 0.000 0.486 437 P HA 0.113 nan 4.420 nan 0.000 0.269 437 P C 0.889 177.934 177.300 -0.425 0.000 1.209 437 P CA -0.056 62.732 63.100 -0.519 0.000 0.776 437 P CB 0.653 31.861 31.700 -0.820 0.000 0.876 438 T N 1.352 115.806 114.554 -0.166 0.000 2.788 438 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 438 T C 1.547 176.316 174.700 0.114 0.000 1.044 438 T CA 1.368 63.478 62.100 0.017 0.000 1.139 438 T CB -0.599 68.274 68.868 0.008 0.000 0.867 438 T HN 0.641 nan 8.240 nan 0.000 0.454 439 W N 2.074 123.433 121.300 0.098 0.000 2.341 439 W HA -0.049 4.609 4.660 -0.004 0.000 0.283 439 W C 1.974 178.553 176.519 0.100 0.000 1.215 439 W CA 0.654 58.052 57.345 0.088 0.000 1.211 439 W CB -0.944 28.541 29.460 0.042 0.000 1.131 439 W HN 0.261 nan 8.180 nan 0.000 0.552 440 A N 0.551 123.109 122.820 -0.435 0.000 2.119 440 A HA 0.069 4.387 4.320 -0.003 0.000 0.217 440 A C 0.395 177.933 177.584 -0.076 0.000 1.153 440 A CA 0.222 51.953 52.037 -0.511 0.000 0.692 440 A CB -1.031 17.182 19.000 -1.311 0.000 0.799 440 A HN 0.185 nan 8.150 nan 0.000 0.458 441 F N 1.270 121.243 119.950 0.040 0.000 2.420 441 F HA 0.363 4.889 4.527 -0.002 0.000 0.352 441 F C 0.546 176.438 175.800 0.153 0.000 1.108 441 F CA -0.226 57.873 58.000 0.164 0.000 1.162 441 F CB 1.003 40.048 39.000 0.076 0.000 1.118 441 F HN -0.111 nan 8.300 nan 0.000 0.510 442 K N 2.625 123.192 120.400 0.280 0.000 2.208 442 K HA 0.517 4.835 4.320 -0.003 0.000 0.247 442 K C -0.754 175.942 176.600 0.159 0.000 0.953 442 K CA -0.958 55.451 56.287 0.203 0.000 0.837 442 K CB 2.205 34.804 32.500 0.166 0.000 1.131 442 K HN 0.449 nan 8.250 nan 0.000 0.431 443 V N -0.184 119.813 119.914 0.139 0.000 2.488 443 V HA 0.341 4.459 4.120 -0.003 0.000 0.277 443 V C 0.248 176.402 176.094 0.101 0.000 1.046 443 V CA -0.564 61.806 62.300 0.116 0.000 0.986 443 V CB 0.615 32.507 31.823 0.114 0.000 0.989 443 V HN 0.661 nan 8.190 nan 0.000 0.475 444 R N 6.882 127.435 120.500 0.088 0.000 2.221 444 R HA 0.485 4.823 4.340 -0.003 0.000 0.327 444 R C -2.318 174.095 176.300 0.188 0.000 1.033 444 R CA -1.802 54.364 56.100 0.109 0.000 0.887 444 R CB 1.151 31.477 30.300 0.043 0.000 1.057 444 R HN 0.765 nan 8.270 nan 0.000 0.455 445 P HA 0.195 nan 4.420 nan 0.000 0.271 445 P C -2.603 174.751 177.300 0.091 0.000 1.218 445 P CA -1.288 61.871 63.100 0.098 0.000 0.780 445 P CB 0.200 31.935 31.700 0.058 0.000 0.901 446 P HA 0.054 nan 4.420 nan 0.000 0.269 446 P C 0.020 177.253 177.300 -0.112 0.000 1.215 446 P CA 0.190 63.156 63.100 -0.224 0.000 0.780 446 P CB -0.019 31.486 31.700 -0.325 0.000 0.898 447 H N -1.844 117.224 119.070 -0.004 0.000 2.730 447 H HA 0.361 4.916 4.556 -0.002 0.000 0.376 447 H C 0.026 175.327 175.328 -0.044 0.000 1.299 447 H CA -0.362 55.697 56.048 0.019 0.000 1.447 447 H CB 0.004 29.880 29.762 0.191 0.000 1.493 447 H HN 0.136 nan 8.280 nan 0.000 0.619 448 S N 0.354 116.063 115.700 0.016 0.000 2.741 448 S HA 0.193 4.661 4.470 -0.003 0.000 0.247 448 S C -0.749 173.805 174.600 -0.077 0.000 1.050 448 S CA -0.573 57.587 58.200 -0.067 0.000 1.025 448 S CB -0.485 62.635 63.200 -0.133 0.000 0.897 448 S HN 0.375 nan 8.310 nan 0.000 0.508 449 F N 2.194 122.278 119.950 0.223 0.000 2.529 449 F HA 0.337 4.861 4.527 -0.004 0.000 0.365 449 F C 0.425 176.275 175.800 0.084 0.000 1.102 449 F CA -0.293 57.742 58.000 0.058 0.000 1.271 449 F CB 0.338 39.267 39.000 -0.120 0.000 1.120 449 F HN 0.044 nan 8.300 nan 0.000 0.579 450 L N 3.191 124.538 121.223 0.207 0.000 2.342 450 L HA 0.479 4.818 4.340 -0.003 0.000 0.271 450 L C -0.545 176.389 176.870 0.107 0.000 1.008 450 L CA -1.439 53.478 54.840 0.128 0.000 0.818 450 L CB 1.656 43.757 42.059 0.069 0.000 1.296 450 L HN 0.178 nan 8.230 nan 0.000 0.427 451 V N 3.476 123.433 119.914 0.072 0.000 2.681 451 V HA -0.099 4.019 4.120 -0.003 0.000 0.306 451 V C 0.613 176.735 176.094 0.047 0.000 1.077 451 V CA 0.945 63.268 62.300 0.039 0.000 1.224 451 V CB 0.011 31.848 31.823 0.023 0.000 0.879 451 V HN 1.035 nan 8.190 nan 0.000 0.494 452 N N 1.110 119.841 118.700 0.051 0.000 2.938 452 N HA -0.177 4.561 4.740 -0.003 0.000 0.195 452 N C 0.078 175.650 175.510 0.103 0.000 0.990 452 N CA 1.129 54.224 53.050 0.075 0.000 1.020 452 N CB -1.074 37.449 38.487 0.059 0.000 0.986 452 N HN 0.668 nan 8.380 nan 0.000 0.575 453 M N 1.646 121.311 119.600 0.108 0.000 2.248 453 M HA 0.049 4.527 4.480 -0.003 0.000 0.345 453 M C 0.576 176.979 176.300 0.170 0.000 1.243 453 M CA 0.975 56.357 55.300 0.137 0.000 1.090 453 M CB 0.526 33.226 32.600 0.167 0.000 1.683 453 M HN -0.099 nan 8.290 nan 0.000 0.450 454 K N 4.426 124.945 120.400 0.198 0.000 2.110 454 K HA 0.790 5.108 4.320 -0.003 0.000 0.263 454 K C -0.652 176.082 176.600 0.224 0.000 0.975 454 K CA -0.591 55.870 56.287 0.291 0.000 0.895 454 K CB 1.265 34.052 32.500 0.479 0.000 1.060 454 K HN 0.624 nan 8.250 nan 0.000 0.448 455 L N -2.113 119.312 121.223 0.336 0.000 2.816 455 L HA 0.552 4.890 4.340 -0.003 0.000 0.262 455 L C -1.373 175.755 176.870 0.431 0.000 1.106 455 L CA -1.220 53.801 54.840 0.301 0.000 0.973 455 L CB 1.613 43.878 42.059 0.344 0.000 1.570 455 L HN 0.436 nan 8.230 nan 0.000 0.379 456 E N 0.312 120.706 120.200 0.323 0.000 2.187 456 E HA 0.759 5.107 4.350 -0.003 0.000 0.268 456 E C -1.150 175.557 176.600 0.179 0.000 0.896 456 E CA -0.900 55.685 56.400 0.309 0.000 0.766 456 E CB 2.334 32.234 29.700 0.333 0.000 1.142 456 E HN 0.776 nan 8.360 nan 0.000 0.408 457 A N 2.282 125.226 122.820 0.207 0.000 2.422 457 A HA 0.448 4.767 4.320 -0.003 0.000 0.302 457 A C -0.483 177.214 177.584 0.189 0.000 1.041 457 A CA -0.719 51.430 52.037 0.187 0.000 0.708 457 A CB 1.173 20.293 19.000 0.200 0.000 1.257 457 A HN 0.400 nan 8.150 nan 0.000 0.414 458 V N 2.507 122.461 119.914 0.067 0.000 2.644 458 V HA -0.026 4.092 4.120 -0.003 0.000 0.305 458 V C 0.563 176.693 176.094 0.060 0.000 1.053 458 V CA 0.353 62.639 62.300 -0.023 0.000 1.186 458 V CB 0.373 32.161 31.823 -0.057 0.000 0.895 458 V HN 0.883 nan 8.190 nan 0.000 0.490 459 D N 4.472 124.789 120.400 -0.139 0.000 2.339 459 D HA 0.106 4.744 4.640 -0.003 0.000 0.256 459 D C 1.179 177.363 176.300 -0.194 0.000 1.214 459 D CA -0.044 53.832 54.000 -0.207 0.000 0.877 459 D CB 0.682 41.146 40.800 -0.560 0.000 1.111 459 D HN 0.434 nan 8.370 nan 0.000 0.478 460 R N 2.696 123.049 120.500 -0.245 0.000 2.235 460 R HA 0.025 4.363 4.340 -0.003 0.000 0.213 460 R C 1.607 177.781 176.300 -0.210 0.000 1.059 460 R CA 0.686 56.592 56.100 -0.323 0.000 0.997 460 R CB 0.395 30.332 30.300 -0.604 0.000 0.884 460 R HN 0.395 nan 8.270 nan 0.000 0.462 461 R N -0.631 119.752 120.500 -0.196 0.000 2.254 461 R HA 0.077 4.416 4.340 -0.003 0.000 0.195 461 R C 0.417 176.630 176.300 -0.146 0.000 0.957 461 R CA 0.302 56.313 56.100 -0.148 0.000 1.024 461 R CB 0.249 30.468 30.300 -0.135 0.000 0.952 461 R HN -0.039 nan 8.270 nan 0.000 0.484 462 N N 0.327 118.912 118.700 -0.192 0.000 2.725 462 N HA 0.141 4.879 4.740 -0.003 0.000 0.248 462 N C -2.421 172.980 175.510 -0.182 0.000 1.402 462 N CA -1.693 51.258 53.050 -0.163 0.000 0.766 462 N CB 1.450 39.801 38.487 -0.227 0.000 1.223 462 N HN -0.163 nan 8.380 nan 0.000 0.515 463 P HA 0.053 nan 4.420 nan 0.000 0.234 463 P C 1.025 178.014 177.300 -0.519 0.000 1.167 463 P CA 0.361 63.353 63.100 -0.180 0.000 0.763 463 P CB 0.241 31.953 31.700 0.019 0.000 0.835 464 A N -0.479 122.048 122.820 -0.489 0.000 2.076 464 A HA -0.069 4.249 4.320 -0.003 0.000 0.220 464 A C 1.146 178.440 177.584 -0.483 0.000 1.160 464 A CA 0.926 52.502 52.037 -0.769 0.000 0.653 464 A CB -0.990 17.912 19.000 -0.163 0.000 0.801 464 A HN 0.196 nan 8.150 nan 0.000 0.455 465 L N -0.282 120.735 121.223 -0.343 0.000 2.334 465 L HA 0.570 4.908 4.340 -0.003 0.000 0.275 465 L C -0.608 176.096 176.870 -0.276 0.000 1.036 465 L CA -0.509 54.177 54.840 -0.256 0.000 0.807 465 L CB 1.619 43.497 42.059 -0.302 0.000 1.231 465 L HN 0.096 nan 8.230 nan 0.000 0.438 466 I N 2.295 122.739 120.570 -0.210 0.000 2.509 466 I HA 0.478 4.646 4.170 -0.003 0.000 0.293 466 I C -0.344 175.643 176.117 -0.217 0.000 1.020 466 I CA -0.550 60.628 61.300 -0.204 0.000 1.088 466 I CB 1.996 39.879 38.000 -0.194 0.000 1.267 466 I HN 0.572 nan 8.210 nan 0.000 0.430 467 R N 3.939 124.294 120.500 -0.243 0.000 2.803 467 R HA 0.605 4.944 4.340 -0.003 0.000 0.276 467 R C -1.128 175.145 176.300 -0.045 0.000 0.978 467 R CA -1.092 54.830 56.100 -0.296 0.000 0.939 467 R CB 2.477 32.339 30.300 -0.730 0.000 1.179 467 R HN 0.264 nan 8.270 nan 0.000 0.472 468 V N 2.084 121.915 119.914 -0.138 0.000 2.540 468 V HA 0.189 4.307 4.120 -0.003 0.000 0.297 468 V C 0.347 176.566 176.094 0.209 0.000 1.024 468 V CA 0.499 62.788 62.300 -0.019 0.000 1.105 468 V CB 0.654 32.231 31.823 -0.410 0.000 0.938 468 V HN 0.895 nan 8.190 nan 0.000 0.482 469 A N 4.702 127.715 122.820 0.321 0.000 2.430 469 A HA 0.916 5.234 4.320 -0.003 0.000 0.300 469 A C -0.385 177.336 177.584 0.229 0.000 1.124 469 A CA -0.581 51.592 52.037 0.225 0.000 0.766 469 A CB 2.047 21.116 19.000 0.116 0.000 1.328 469 A HN 0.686 nan 8.150 nan 0.000 0.424 470 S N -0.652 115.121 115.700 0.121 0.000 2.548 470 S HA 0.540 5.009 4.470 -0.003 0.000 0.286 470 S C -0.746 173.847 174.600 -0.012 0.000 1.098 470 S CA -0.525 57.755 58.200 0.133 0.000 0.930 470 S CB 1.763 65.094 63.200 0.218 0.000 1.070 470 S HN 0.701 nan 8.310 nan 0.000 0.480 471 V N 2.905 122.804 119.914 -0.027 0.000 2.415 471 V HA 0.156 4.274 4.120 -0.003 0.000 0.267 471 V C 1.262 177.298 176.094 -0.097 0.000 1.042 471 V CA 0.153 62.377 62.300 -0.127 0.000 1.000 471 V CB 0.713 32.494 31.823 -0.070 0.000 1.015 471 V HN 0.975 nan 8.190 nan 0.000 0.478 472 E N 3.288 123.377 120.200 -0.185 0.000 2.190 472 E HA 0.030 4.378 4.350 -0.003 0.000 0.191 472 E C 0.420 176.920 176.600 -0.166 0.000 0.978 472 E CA 0.794 57.100 56.400 -0.156 0.000 0.839 472 E CB 0.348 29.933 29.700 -0.192 0.000 0.787 472 E HN 0.825 nan 8.360 nan 0.000 0.473 473 D N -1.524 118.734 120.400 -0.237 0.000 2.710 473 D HA 0.290 4.928 4.640 -0.003 0.000 0.276 473 D C -1.597 174.665 176.300 -0.064 0.000 1.267 473 D CA -0.132 53.792 54.000 -0.127 0.000 0.772 473 D CB 1.681 42.425 40.800 -0.093 0.000 1.299 473 D HN -0.064 nan 8.370 nan 0.000 0.421 474 V N -1.857 118.183 119.914 0.211 0.000 3.114 474 V HA 0.898 5.016 4.120 -0.003 0.000 0.308 474 V C -0.488 175.863 176.094 0.429 0.000 1.168 474 V CA -0.583 61.932 62.300 0.357 0.000 1.015 474 V CB 2.033 34.043 31.823 0.312 0.000 1.050 474 V HN 0.622 nan 8.190 nan 0.000 0.433 475 E N 0.216 120.659 120.200 0.405 0.000 2.442 475 E HA 0.395 4.743 4.350 -0.003 0.000 0.261 475 E C -0.343 176.279 176.600 0.036 0.000 0.935 475 E CA -0.654 55.839 56.400 0.155 0.000 0.856 475 E CB 1.729 31.466 29.700 0.061 0.000 1.571 475 E HN 0.788 nan 8.360 nan 0.000 0.431 476 D N -0.071 120.253 120.400 -0.126 0.000 2.144 476 D HA -0.109 4.529 4.640 -0.003 0.000 0.199 476 D C 0.793 176.778 176.300 -0.526 0.000 0.984 476 D CA 1.448 55.194 54.000 -0.422 0.000 0.834 476 D CB 0.147 40.651 40.800 -0.494 0.000 0.955 476 D HN 0.315 nan 8.370 nan 0.000 0.465 477 H N -1.191 117.983 119.070 0.174 0.000 3.078 477 H HA 0.353 4.908 4.556 -0.002 0.000 0.263 477 H C 0.052 175.575 175.328 0.326 0.000 1.177 477 H CA -0.076 56.142 56.048 0.283 0.000 1.128 477 H CB 1.324 31.144 29.762 0.097 0.000 1.623 477 H HN 0.016 nan 8.280 nan 0.000 0.592 478 R N 0.968 121.730 120.500 0.437 0.000 2.771 478 R HA 0.606 4.944 4.340 -0.003 0.000 0.274 478 R C -0.531 175.968 176.300 0.330 0.000 0.987 478 R CA -0.831 55.468 56.100 0.331 0.000 0.908 478 R CB 2.808 33.336 30.300 0.380 0.000 1.213 478 R HN 0.029 nan 8.270 nan 0.000 0.468 479 I N -2.409 118.192 120.570 0.052 0.000 2.740 479 I HA 0.574 4.742 4.170 -0.003 0.000 0.303 479 I C -0.845 174.980 176.117 -0.487 0.000 1.044 479 I CA -1.039 60.141 61.300 -0.200 0.000 1.064 479 I CB 2.305 39.980 38.000 -0.541 0.000 1.249 479 I HN 0.334 nan 8.210 nan 0.000 0.433 480 K N 4.513 124.344 120.400 -0.948 0.000 2.213 480 K HA 0.506 4.824 4.320 -0.003 0.000 0.270 480 K C -1.154 174.936 176.600 -0.850 0.000 1.002 480 K CA -0.750 54.763 56.287 -1.290 0.000 0.868 480 K CB 1.228 32.661 32.500 -1.779 0.000 1.093 480 K HN 0.528 nan 8.250 nan 0.000 0.454 481 I N 4.042 124.008 120.570 -1.007 0.000 2.353 481 I HA 0.142 4.310 4.170 -0.003 0.000 0.293 481 I C -0.125 175.521 176.117 -0.785 0.000 0.992 481 I CA -0.515 60.222 61.300 -0.939 0.000 1.268 481 I CB 0.967 38.134 38.000 -1.388 0.000 1.387 481 I HN 0.669 nan 8.210 nan 0.000 0.478 482 H N 6.465 125.204 119.070 -0.551 0.000 2.466 482 H HA 0.469 5.023 4.556 -0.002 0.000 0.338 482 H C -1.327 173.837 175.328 -0.273 0.000 1.091 482 H CA -0.533 55.295 56.048 -0.366 0.000 1.207 482 H CB 0.943 30.620 29.762 -0.142 0.000 1.466 482 H HN 0.220 nan 8.280 nan 0.000 0.493 483 F N 3.339 122.953 119.950 -0.560 0.000 2.404 483 F HA 0.147 4.673 4.527 -0.002 0.000 0.359 483 F C 0.286 175.812 175.800 -0.457 0.000 1.134 483 F CA -0.764 57.000 58.000 -0.394 0.000 1.160 483 F CB -0.106 38.715 39.000 -0.297 0.000 1.186 483 F HN 0.595 nan 8.300 nan 0.000 0.526 484 D N 2.333 122.707 120.400 -0.042 0.000 2.662 484 D HA 0.276 4.915 4.640 -0.003 0.000 0.233 484 D C 1.260 177.601 176.300 0.068 0.000 1.129 484 D CA 1.853 55.897 54.000 0.073 0.000 0.851 484 D CB 0.379 41.287 40.800 0.180 0.000 1.152 484 D HN 0.852 nan 8.370 nan 0.000 0.507 485 G N 1.078 109.912 108.800 0.057 0.000 2.199 485 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.254 485 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.254 485 G C -0.048 174.714 174.900 -0.230 0.000 0.982 485 G CA -0.220 44.830 45.100 -0.083 0.000 0.632 485 G HN 0.448 nan 8.290 nan 0.000 0.529 486 W N 0.953 122.224 121.300 -0.049 0.000 2.436 486 W HA 0.701 5.359 4.660 -0.003 0.000 0.347 486 W C 1.079 177.671 176.519 0.122 0.000 1.136 486 W CA -0.067 57.302 57.345 0.039 0.000 1.286 486 W CB 1.035 30.522 29.460 0.045 0.000 1.253 486 W HN 0.251 nan 8.180 nan 0.000 0.617 487 S N 1.353 117.337 115.700 0.474 0.000 2.558 487 S HA -0.128 4.340 4.470 -0.003 0.000 0.293 487 S C 1.174 175.971 174.600 0.328 0.000 1.292 487 S CA -0.035 58.364 58.200 0.332 0.000 1.063 487 S CB 0.222 63.563 63.200 0.235 0.000 0.831 487 S HN 0.529 nan 8.310 nan 0.000 0.499 488 H N 3.699 122.938 119.070 0.282 0.000 2.545 488 H HA -0.016 4.539 4.556 -0.002 0.000 0.282 488 H C 2.093 177.481 175.328 0.099 0.000 1.020 488 H CA 1.066 57.242 56.048 0.212 0.000 1.243 488 H CB -0.529 29.267 29.762 0.056 0.000 1.377 488 H HN 0.824 nan 8.280 nan 0.000 0.581 489 G N -0.409 108.453 108.800 0.103 0.000 2.498 489 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 489 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 489 G C 0.873 175.695 174.900 -0.131 0.000 1.119 489 G CA 0.292 45.352 45.100 -0.066 0.000 0.766 489 G HN 0.382 nan 8.290 nan 0.000 0.552 490 Y N 0.875 121.274 120.300 0.164 0.000 2.482 490 Y HA 0.182 4.730 4.550 -0.003 0.000 0.270 490 Y C 0.586 176.569 175.900 0.138 0.000 1.152 490 Y CA -1.158 57.034 58.100 0.152 0.000 1.292 490 Y CB 0.002 38.561 38.460 0.164 0.000 1.070 490 Y HN 0.028 nan 8.280 nan 0.000 0.528 491 D N 1.471 121.985 120.400 0.190 0.000 2.548 491 D HA 0.111 4.749 4.640 -0.003 0.000 0.231 491 D C -0.348 175.947 176.300 -0.008 0.000 1.142 491 D CA 0.926 54.909 54.000 -0.029 0.000 0.866 491 D CB 0.173 40.978 40.800 0.008 0.000 1.190 491 D HN 0.195 nan 8.370 nan 0.000 0.469 492 F N -1.674 118.118 119.950 -0.263 0.000 2.654 492 F HA 0.583 5.109 4.527 -0.002 0.000 0.308 492 F C -1.340 174.257 175.800 -0.338 0.000 1.108 492 F CA -1.646 56.234 58.000 -0.199 0.000 0.957 492 F CB 0.620 39.546 39.000 -0.124 0.000 1.309 492 F HN 0.143 nan 8.300 nan 0.000 0.446 493 W N 3.396 124.692 121.300 -0.006 0.000 2.251 493 W HA 0.682 5.340 4.660 -0.004 0.000 0.329 493 W C -0.423 176.122 176.519 0.044 0.000 1.234 493 W CA -0.406 56.906 57.345 -0.055 0.000 1.228 493 W CB 1.207 30.659 29.460 -0.013 0.000 1.135 493 W HN 0.645 nan 8.180 nan 0.000 0.576 494 I N 2.435 123.116 120.570 0.184 0.000 2.775 494 I HA 0.121 4.290 4.170 -0.003 0.000 0.295 494 I C -0.899 175.273 176.117 0.091 0.000 1.287 494 I CA -0.890 60.467 61.300 0.095 0.000 1.029 494 I CB 1.410 39.415 38.000 0.008 0.000 1.282 494 I HN 0.217 nan 8.210 nan 0.000 0.426 495 D N 5.132 125.610 120.400 0.130 0.000 2.472 495 D HA 0.126 4.764 4.640 -0.003 0.000 0.237 495 D C 0.829 177.180 176.300 0.084 0.000 1.141 495 D CA 0.405 54.503 54.000 0.163 0.000 0.875 495 D CB 1.611 42.531 40.800 0.199 0.000 1.192 495 D HN 0.631 nan 8.370 nan 0.000 0.450 496 A N 2.321 125.178 122.820 0.062 0.000 2.066 496 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 496 A C 1.290 178.907 177.584 0.055 0.000 1.157 496 A CA 0.976 52.975 52.037 -0.064 0.000 0.670 496 A CB -0.095 18.862 19.000 -0.071 0.000 0.804 496 A HN 0.586 nan 8.150 nan 0.000 0.453 497 D N -1.480 118.989 120.400 0.116 0.000 2.325 497 D HA -0.052 4.586 4.640 -0.003 0.000 0.225 497 D C 0.460 176.802 176.300 0.070 0.000 1.096 497 D CA -0.328 53.735 54.000 0.105 0.000 0.844 497 D CB -0.878 39.982 40.800 0.101 0.000 0.925 497 D HN 0.471 nan 8.370 nan 0.000 0.513 498 H N 2.214 121.282 119.070 -0.003 0.000 2.964 498 H HA 0.025 4.579 4.556 -0.003 0.000 0.328 498 H C -1.337 173.948 175.328 -0.072 0.000 1.030 498 H CA -0.807 55.225 56.048 -0.027 0.000 1.445 498 H CB 1.589 31.332 29.762 -0.032 0.000 1.449 498 H HN -0.055 nan 8.280 nan 0.000 0.581 499 P HA -0.100 nan 4.420 nan 0.000 0.228 499 P C 0.166 177.381 177.300 -0.141 0.000 1.151 499 P CA 0.885 63.900 63.100 -0.142 0.000 0.770 499 P CB 0.413 32.033 31.700 -0.134 0.000 0.786 500 D N 0.141 120.591 120.400 0.084 0.000 2.427 500 D HA 0.180 4.818 4.640 -0.003 0.000 0.224 500 D C 0.839 176.962 176.300 -0.296 0.000 1.157 500 D CA 0.030 54.002 54.000 -0.048 0.000 0.828 500 D CB 0.039 40.932 40.800 0.157 0.000 0.974 500 D HN 0.379 nan 8.370 nan 0.000 0.498 501 I N -2.626 117.634 120.570 -0.517 0.000 2.689 501 I HA 0.540 4.708 4.170 -0.003 0.000 0.299 501 I C -0.641 175.028 176.117 -0.746 0.000 1.059 501 I CA -0.725 60.318 61.300 -0.428 0.000 1.055 501 I CB 2.465 40.382 38.000 -0.138 0.000 1.243 501 I HN -0.243 nan 8.210 nan 0.000 0.425 502 H N 2.308 121.262 119.070 -0.193 0.000 3.046 502 H HA 0.478 5.033 4.556 -0.003 0.000 0.361 502 H C -2.818 172.120 175.328 -0.650 0.000 1.235 502 H CA -1.586 54.087 56.048 -0.624 0.000 1.146 502 H CB 2.417 31.587 29.762 -0.987 0.000 1.859 502 H HN 0.406 nan 8.280 nan 0.000 0.548 503 P HA 0.148 nan 4.420 nan 0.000 0.274 503 P C -0.353 176.858 177.300 -0.149 0.000 1.237 503 P CA -0.469 62.258 63.100 -0.621 0.000 0.793 503 P CB 0.391 31.703 31.700 -0.646 0.000 0.977 504 A N 1.303 123.996 122.820 -0.212 0.000 2.567 504 A HA 0.381 4.700 4.320 -0.003 0.000 0.240 504 A C 1.494 178.948 177.584 -0.218 0.000 1.053 504 A CA 1.070 52.838 52.037 -0.449 0.000 0.755 504 A CB -1.650 16.574 19.000 -1.293 0.000 0.978 504 A HN 0.881 nan 8.150 nan 0.000 0.507 505 G N 1.239 110.085 108.800 0.075 0.000 2.259 505 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.217 505 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.217 505 G C 0.921 175.924 174.900 0.171 0.000 1.001 505 G CA 0.853 46.035 45.100 0.137 0.000 0.627 505 G HN 1.181 nan 8.290 nan 0.000 0.501 506 W N 1.004 122.296 121.300 -0.014 0.000 2.335 506 W HA -0.062 4.597 4.660 -0.002 0.000 0.311 506 W C 2.595 179.082 176.519 -0.052 0.000 1.213 506 W CA 2.737 60.031 57.345 -0.084 0.000 1.274 506 W CB -0.556 28.816 29.460 -0.148 0.000 1.148 506 W HN 0.351 nan 8.180 nan 0.000 0.498 507 C N -0.696 118.791 119.300 0.312 0.000 2.429 507 C HA -0.197 4.261 4.460 -0.003 0.000 0.277 507 C C 3.096 178.110 174.990 0.040 0.000 1.262 507 C CA 1.719 60.833 59.018 0.161 0.000 1.733 507 C CB -1.536 26.360 27.740 0.260 0.000 2.010 507 C HN 0.503 nan 8.230 nan 0.000 0.483 508 S N 0.115 115.878 115.700 0.105 0.000 2.356 508 S HA -0.175 4.293 4.470 -0.003 0.000 0.223 508 S C 1.866 176.449 174.600 -0.028 0.000 1.032 508 S CA 1.544 59.785 58.200 0.070 0.000 1.005 508 S CB -0.196 63.091 63.200 0.145 0.000 0.867 508 S HN 0.658 nan 8.310 nan 0.000 0.449 509 K N 0.056 120.405 120.400 -0.086 0.000 2.288 509 K HA -0.003 4.315 4.320 -0.003 0.000 0.201 509 K C 1.990 178.438 176.600 -0.252 0.000 1.048 509 K CA 1.484 57.682 56.287 -0.149 0.000 0.956 509 K CB -0.134 32.273 32.500 -0.156 0.000 0.746 509 K HN 0.631 nan 8.250 nan 0.000 0.461 510 T N -3.440 110.882 114.554 -0.387 0.000 3.060 510 T HA 0.186 4.534 4.350 -0.003 0.000 0.249 510 T C 1.257 175.824 174.700 -0.223 0.000 1.079 510 T CA 0.328 62.160 62.100 -0.446 0.000 1.013 510 T CB 0.621 68.954 68.868 -0.892 0.000 0.975 510 T HN 0.261 nan 8.240 nan 0.000 0.518 511 G N 1.193 109.909 108.800 -0.140 0.000 2.137 511 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.237 511 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.237 511 G C -0.162 174.711 174.900 -0.044 0.000 1.002 511 G CA 0.022 45.081 45.100 -0.069 0.000 0.702 511 G HN 0.803 nan 8.290 nan 0.000 0.515 512 H N 1.012 120.014 119.070 -0.113 0.000 2.502 512 H HA 0.447 5.002 4.556 -0.003 0.000 0.327 512 H C -2.231 173.074 175.328 -0.038 0.000 1.099 512 H CA -1.413 54.596 56.048 -0.064 0.000 1.323 512 H CB 1.597 31.338 29.762 -0.036 0.000 1.450 512 H HN 0.084 nan 8.280 nan 0.000 0.502 513 P HA -0.008 nan 4.420 nan 0.000 0.268 513 P C -0.804 176.578 177.300 0.136 0.000 1.205 513 P CA -0.259 62.850 63.100 0.014 0.000 0.771 513 P CB 0.599 32.244 31.700 -0.091 0.000 0.858 514 L N 3.281 124.515 121.223 0.019 0.000 2.322 514 L HA 0.317 4.655 4.340 -0.003 0.000 0.281 514 L C -0.487 176.243 176.870 -0.233 0.000 1.014 514 L CA -0.411 54.392 54.840 -0.062 0.000 0.815 514 L CB 1.279 43.307 42.059 -0.052 0.000 1.247 514 L HN 0.206 nan 8.230 nan 0.000 0.421 515 Q N 6.245 125.879 119.800 -0.277 0.000 2.295 515 Q HA 0.351 4.689 4.340 -0.003 0.000 0.259 515 Q C -2.247 173.401 176.000 -0.586 0.000 0.976 515 Q CA -1.902 53.685 55.803 -0.361 0.000 0.923 515 Q CB 0.619 29.182 28.738 -0.291 0.000 1.185 515 Q HN 0.452 nan 8.270 nan 0.000 0.410 516 P HA 0.151 nan 4.420 nan 0.000 0.272 516 P C -2.355 174.504 177.300 -0.734 0.000 1.230 516 P CA -1.313 61.006 63.100 -1.303 0.000 0.788 516 P CB -0.498 30.321 31.700 -1.469 0.000 0.949 517 P HA -0.061 nan 4.420 nan 0.000 0.266 517 P C -0.229 176.893 177.300 -0.297 0.000 1.186 517 P CA 0.105 62.999 63.100 -0.343 0.000 0.767 517 P CB 0.122 31.645 31.700 -0.294 0.000 0.820 518 L N 2.946 123.964 121.223 -0.342 0.000 2.462 518 L HA 0.464 4.802 4.340 -0.003 0.000 0.272 518 L C 0.541 177.213 176.870 -0.330 0.000 1.166 518 L CA 0.918 55.444 54.840 -0.523 0.000 0.880 518 L CB -0.507 40.826 42.059 -1.211 0.000 1.142 518 L HN 0.498 nan 8.230 nan 0.000 0.473 519 G N 4.778 113.429 108.800 -0.248 0.000 2.730 519 G HA2 0.726 4.684 3.960 -0.003 0.000 0.289 519 G HA3 0.726 4.684 3.960 -0.003 0.000 0.289 519 G C -2.412 172.410 174.900 -0.130 0.000 1.341 519 G CA -0.864 44.151 45.100 -0.141 0.000 0.932 519 G HN 0.701 nan 8.290 nan 0.000 0.481 520 P HA 0.000 nan 4.420 nan 0.000 0.216 520 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 520 P CB 0.000 31.677 31.700 -0.039 0.000 0.726