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 3nqx_1_A DATA FIRST_RESID 205 DATA SEQUENCE ANATGPGGNL KTGKYLYGTD FDSLDVSQSG NTcSMNNANV RTINLNGGTS DATA SEQUENCE GSSAYSFTcP ENTFKEINGA YSPLNDAHFF GNVIFNMYND WLGTAPLSFQ DATA SEQUENCE LQMRVHYSSN YENAFWDGSA MTFGDGQNTF YPLVSLDVSA HEVSHGFTEQ DATA SEQUENCE NSGLIYNGKP GGLNEAFSDM AGEAAEFYMK GSNDWLVGKD IFKGNGALRY DATA SEQUENCE MNNPTQDGRS IDNQSNYYSG MDVHYSSGVY NKAFYNLATT PGWDTQKAFI DATA SEQUENCE VMARANQLYW SAGVGWDLAG NGVMDAACDL NYDPNDVKAA LAAVGVNSN 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.617 177.584 0.055 0.000 1.274 205 A CA 0.000 52.052 52.037 0.025 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 206 N N 0.167 118.906 118.700 0.065 0.000 2.430 206 N HA 0.777 5.493 4.740 -0.041 0.000 0.292 206 N C -0.270 175.316 175.510 0.127 0.000 1.051 206 N CA 0.507 53.617 53.050 0.101 0.000 0.917 206 N CB 1.818 40.362 38.487 0.096 0.000 1.164 206 N HN 1.138 nan 8.380 nan 0.000 0.484 207 A N 0.462 123.391 122.820 0.181 0.000 2.479 207 A HA 0.840 5.136 4.320 -0.041 0.000 0.296 207 A C -0.137 177.579 177.584 0.219 0.000 1.121 207 A CA -0.552 51.633 52.037 0.246 0.000 0.743 207 A CB 1.030 20.292 19.000 0.435 0.000 1.323 207 A HN 0.623 nan 8.150 nan 0.000 0.415 208 T N -2.151 112.525 114.554 0.204 0.000 2.888 208 T HA 0.945 5.271 4.350 -0.041 0.000 0.288 208 T C 0.052 174.832 174.700 0.132 0.000 1.063 208 T CA -0.316 61.889 62.100 0.174 0.000 1.010 208 T CB 1.670 70.619 68.868 0.135 0.000 1.214 208 T HN 2.536 nan 8.240 nan 0.000 0.533 209 G N 0.492 109.377 108.800 0.141 0.000 2.350 209 G HA2 0.449 4.385 3.960 -0.041 0.000 0.304 209 G HA3 0.449 4.385 3.960 -0.041 0.000 0.304 209 G C -3.519 171.432 174.900 0.086 0.000 1.421 209 G CA -0.821 44.326 45.100 0.078 0.000 0.934 209 G HN 0.733 nan 8.290 nan 0.000 0.632 210 P HA 0.560 nan 4.420 nan 0.000 0.274 210 P C 0.388 177.613 177.300 -0.125 0.000 1.246 210 P CA 0.378 63.399 63.100 -0.131 0.000 0.795 210 P CB 1.814 33.417 31.700 -0.162 0.000 1.006 211 G N -1.897 106.632 108.800 -0.453 0.000 2.721 211 G HA2 0.643 4.579 3.960 -0.041 0.000 0.296 211 G HA3 0.643 4.579 3.960 -0.041 0.000 0.296 211 G C -0.366 173.920 174.900 -1.023 0.000 1.383 211 G CA -0.237 44.555 45.100 -0.512 0.000 0.788 211 G HN 0.793 nan 8.290 nan 0.000 0.500 212 G N -0.161 108.246 108.800 -0.655 0.000 2.632 212 G HA2 0.349 4.284 3.960 -0.041 0.000 0.224 212 G HA3 0.349 4.284 3.960 -0.041 0.000 0.224 212 G C -0.346 174.462 174.900 -0.153 0.000 1.341 212 G CA 0.792 45.685 45.100 -0.344 0.000 0.880 212 G HN 2.410 nan 8.290 nan 0.000 0.566 213 N N -2.527 116.079 118.700 -0.158 0.000 3.277 213 N HA 0.542 5.258 4.740 -0.041 0.000 0.278 213 N C 1.025 176.369 175.510 -0.277 0.000 1.544 213 N CA -0.222 52.553 53.050 -0.459 0.000 0.869 213 N CB 0.199 38.244 38.487 -0.737 0.000 1.584 213 N HN 0.643 nan 8.380 nan 0.000 0.564 214 L N -0.594 120.397 121.223 -0.386 0.000 2.081 214 L HA -0.127 4.189 4.340 -0.041 0.000 0.212 214 L C 2.397 179.235 176.870 -0.052 0.000 1.080 214 L CA 1.640 56.426 54.840 -0.090 0.000 0.754 214 L CB -0.381 41.692 42.059 0.024 0.000 0.893 214 L HN 0.720 nan 8.230 nan 0.000 0.433 215 K N -0.117 120.165 120.400 -0.197 0.000 2.031 215 K HA -0.161 4.135 4.320 -0.041 0.000 0.205 215 K C 2.182 178.795 176.600 0.022 0.000 1.049 215 K CA 1.781 58.058 56.287 -0.016 0.000 0.939 215 K CB -0.056 32.479 32.500 0.058 0.000 0.717 215 K HN 0.375 nan 8.250 nan 0.000 0.438 216 T N -2.138 112.414 114.554 -0.004 0.000 2.904 216 T HA 0.120 4.446 4.350 -0.041 0.000 0.267 216 T C 0.918 175.700 174.700 0.136 0.000 1.059 216 T CA 0.549 62.710 62.100 0.103 0.000 1.137 216 T CB -0.535 68.419 68.868 0.143 0.000 0.879 216 T HN 0.459 nan 8.240 nan 0.000 0.467 217 G N 1.164 110.027 108.800 0.105 0.000 2.722 217 G HA2 -0.141 3.794 3.960 -0.041 0.000 0.686 217 G HA3 -0.141 3.794 3.960 -0.041 0.000 0.686 217 G C -0.646 174.311 174.900 0.096 0.000 1.282 217 G CA -0.419 44.746 45.100 0.109 0.000 0.817 217 G HN 0.687 nan 8.290 nan 0.000 0.605 218 K N 0.683 121.053 120.400 -0.049 0.000 2.448 218 K HA 0.452 4.747 4.320 -0.041 0.000 0.278 218 K C 0.414 176.889 176.600 -0.208 0.000 1.009 218 K CA 0.178 56.224 56.287 -0.401 0.000 0.995 218 K CB 0.105 32.069 32.500 -0.893 0.000 0.917 218 K HN 0.819 nan 8.250 nan 0.000 0.481 219 Y N 1.055 121.258 120.300 -0.162 0.000 2.638 219 Y HA 0.601 5.127 4.550 -0.041 0.000 0.339 219 Y C -1.343 174.413 175.900 -0.240 0.000 1.084 219 Y CA -1.497 56.508 58.100 -0.157 0.000 1.068 219 Y CB 1.014 39.469 38.460 -0.008 0.000 1.294 219 Y HN 0.228 nan 8.280 nan 0.000 0.480 220 L N 2.547 123.779 121.223 0.015 0.000 2.349 220 L HA 0.424 4.740 4.340 -0.041 0.000 0.278 220 L C -1.301 175.522 176.870 -0.077 0.000 0.996 220 L CA -0.859 53.935 54.840 -0.077 0.000 0.825 220 L CB 1.456 43.479 42.059 -0.059 0.000 1.243 220 L HN 0.682 nan 8.230 nan 0.000 0.412 221 Y N 1.967 122.324 120.300 0.095 0.000 2.544 221 Y HA 0.293 4.818 4.550 -0.041 0.000 0.330 221 Y C 1.446 177.380 175.900 0.057 0.000 1.136 221 Y CA 1.238 59.364 58.100 0.043 0.000 1.417 221 Y CB 0.977 39.421 38.460 -0.026 0.000 1.229 221 Y HN 0.878 nan 8.280 nan 0.000 0.532 222 G N 1.726 110.656 108.800 0.217 0.000 2.195 222 G HA2 -0.278 3.657 3.960 -0.041 0.000 0.224 222 G HA3 -0.278 3.657 3.960 -0.041 0.000 0.224 222 G C 0.607 175.548 174.900 0.069 0.000 0.990 222 G CA 0.506 45.690 45.100 0.140 0.000 0.639 222 G HN 0.663 nan 8.290 nan 0.000 0.514 223 T N -0.670 113.903 114.554 0.031 0.000 3.409 223 T HA 0.175 4.501 4.350 -0.041 0.000 0.242 223 T C 1.444 176.082 174.700 -0.103 0.000 1.000 223 T CA 0.820 62.903 62.100 -0.029 0.000 1.180 223 T CB 0.022 68.868 68.868 -0.037 0.000 1.210 223 T HN 0.107 nan 8.240 nan 0.000 0.373 224 D N 0.297 120.592 120.400 -0.175 0.000 2.194 224 D HA 0.160 4.776 4.640 -0.041 0.000 0.204 224 D C -0.025 175.830 176.300 -0.741 0.000 0.964 224 D CA 0.966 54.706 54.000 -0.433 0.000 0.846 224 D CB 0.326 40.852 40.800 -0.456 0.000 0.962 224 D HN 0.281 nan 8.370 nan 0.000 0.490 225 F N 0.180 120.031 119.950 -0.165 0.000 2.640 225 F HA 0.204 4.706 4.527 -0.041 0.000 0.324 225 F C 0.521 176.353 175.800 0.053 0.000 1.077 225 F CA -1.439 56.497 58.000 -0.107 0.000 0.965 225 F CB 1.038 39.838 39.000 -0.333 0.000 1.351 225 F HN -0.382 nan 8.300 nan 0.000 0.487 226 D N 0.577 121.218 120.400 0.402 0.000 2.370 226 D HA 0.108 4.723 4.640 -0.041 0.000 0.235 226 D C -0.076 176.477 176.300 0.421 0.000 1.228 226 D CA 0.310 54.534 54.000 0.372 0.000 0.884 226 D CB 0.721 41.767 40.800 0.410 0.000 1.201 226 D HN 0.529 nan 8.370 nan 0.000 0.456 227 S N 0.878 116.762 115.700 0.307 0.000 2.600 227 S HA 0.292 4.737 4.470 -0.041 0.000 0.265 227 S C 0.395 175.171 174.600 0.293 0.000 1.325 227 S CA -0.936 57.431 58.200 0.278 0.000 1.002 227 S CB 0.351 63.667 63.200 0.192 0.000 0.921 227 S HN 0.418 nan 8.310 nan 0.000 0.554 228 L N 1.243 122.598 121.223 0.219 0.000 2.439 228 L HA 0.277 4.593 4.340 -0.041 0.000 0.269 228 L C 0.392 177.377 176.870 0.192 0.000 1.179 228 L CA -0.293 54.666 54.840 0.199 0.000 0.828 228 L CB 0.125 42.291 42.059 0.178 0.000 1.106 228 L HN 0.707 nan 8.230 nan 0.000 0.467 229 D N 2.749 123.252 120.400 0.171 0.000 2.443 229 D HA 0.394 5.009 4.640 -0.041 0.000 0.221 229 D C -0.680 175.753 176.300 0.222 0.000 1.097 229 D CA -0.278 53.801 54.000 0.132 0.000 0.865 229 D CB 0.892 41.712 40.800 0.034 0.000 1.034 229 D HN 0.244 nan 8.370 nan 0.000 0.511 230 V N 1.036 121.040 119.914 0.150 0.000 3.046 230 V HA 0.798 4.893 4.120 -0.041 0.000 0.316 230 V C 0.002 176.106 176.094 0.017 0.000 1.104 230 V CA -0.970 61.385 62.300 0.092 0.000 1.006 230 V CB 1.473 33.326 31.823 0.051 0.000 1.058 230 V HN 0.487 nan 8.190 nan 0.000 0.440 231 S N 1.438 117.120 115.700 -0.030 0.000 2.541 231 S HA 0.655 5.100 4.470 -0.041 0.000 0.283 231 S C -0.511 174.028 174.600 -0.101 0.000 1.196 231 S CA -0.543 57.627 58.200 -0.050 0.000 1.062 231 S CB 1.374 64.548 63.200 -0.043 0.000 1.009 231 S HN 1.086 nan 8.310 nan 0.000 0.502 232 Q N 1.165 120.913 119.800 -0.086 0.000 2.337 232 Q HA 0.566 4.882 4.340 -0.041 0.000 0.270 232 Q C -1.464 174.483 176.000 -0.089 0.000 1.043 232 Q CA -0.435 55.301 55.803 -0.111 0.000 0.794 232 Q CB 1.872 30.556 28.738 -0.090 0.000 1.281 232 Q HN 0.791 nan 8.270 nan 0.000 0.446 233 S N 2.926 118.564 115.700 -0.104 0.000 2.605 233 S HA 0.711 5.157 4.470 -0.041 0.000 0.308 233 S C 0.362 174.913 174.600 -0.081 0.000 1.113 233 S CA 0.538 58.690 58.200 -0.080 0.000 1.049 233 S CB 0.857 64.009 63.200 -0.080 0.000 1.001 233 S HN 1.113 nan 8.310 nan 0.000 0.480 234 G N 5.160 113.924 108.800 -0.061 0.000 2.629 234 G HA2 -0.347 3.588 3.960 -0.041 0.000 0.313 234 G HA3 -0.347 3.588 3.960 -0.041 0.000 0.313 234 G C 0.402 175.263 174.900 -0.064 0.000 1.217 234 G CA 0.809 45.876 45.100 -0.055 0.000 0.994 234 G HN 0.837 nan 8.290 nan 0.000 0.549 235 N N 1.018 119.676 118.700 -0.071 0.000 2.275 235 N HA 0.361 5.077 4.740 -0.041 0.000 0.236 235 N C -0.270 175.165 175.510 -0.123 0.000 1.154 235 N CA 0.805 53.809 53.050 -0.077 0.000 0.866 235 N CB 0.446 38.905 38.487 -0.047 0.000 1.093 235 N HN 0.547 nan 8.380 nan 0.000 0.515 236 T N -0.046 114.412 114.554 -0.161 0.000 2.794 236 T HA 0.414 4.739 4.350 -0.041 0.000 0.280 236 T C -0.664 173.828 174.700 -0.346 0.000 0.987 236 T CA -0.306 61.645 62.100 -0.248 0.000 0.993 236 T CB 1.061 69.811 68.868 -0.196 0.000 0.939 236 T HN 0.046 nan 8.240 nan 0.000 0.449 237 c N 2.759 120.991 118.600 -0.615 0.000 2.382 237 c HA 0.760 5.306 4.570 -0.041 0.000 0.327 237 c C 0.408 174.069 174.090 -0.716 0.000 1.250 237 c CA -0.572 55.319 56.329 -0.731 0.000 1.707 237 c CB 0.960 42.769 42.510 -1.168 0.000 2.272 237 c HN 0.894 nan 8.230 nan 0.000 0.506 238 S N 2.849 118.322 115.700 -0.380 0.000 2.502 238 S HA 0.440 4.886 4.470 -0.041 0.000 0.304 238 S C -0.203 174.310 174.600 -0.145 0.000 1.097 238 S CA -0.503 57.558 58.200 -0.231 0.000 1.045 238 S CB 1.219 64.324 63.200 -0.158 0.000 1.019 238 S HN 0.696 nan 8.310 nan 0.000 0.481 239 M N 3.712 123.243 119.600 -0.114 0.000 3.596 239 M HA 0.184 4.640 4.480 -0.041 0.000 0.212 239 M C -0.078 176.120 176.300 -0.171 0.000 1.519 239 M CA 0.141 55.212 55.300 -0.382 0.000 1.670 239 M CB -1.247 31.129 32.600 -0.373 0.000 1.113 239 M HN 0.506 nan 8.290 nan 0.000 0.565 240 N N 2.235 120.922 118.700 -0.023 0.000 2.519 240 N HA 0.313 5.028 4.740 -0.041 0.000 0.291 240 N C -1.499 174.064 175.510 0.088 0.000 1.107 240 N CA -0.590 52.508 53.050 0.081 0.000 0.904 240 N CB 1.477 39.980 38.487 0.026 0.000 1.500 240 N HN 0.569 nan 8.380 nan 0.000 0.510 241 N N 1.639 120.403 118.700 0.107 0.000 3.201 241 N HA 0.475 5.191 4.740 -0.041 0.000 0.344 241 N C 0.459 175.948 175.510 -0.035 0.000 1.465 241 N CA -0.738 52.327 53.050 0.024 0.000 0.731 241 N CB 0.904 39.399 38.487 0.012 0.000 1.677 241 N HN 0.309 nan 8.380 nan 0.000 0.631 242 A N -0.028 122.739 122.820 -0.087 0.000 1.972 242 A HA -0.141 4.155 4.320 -0.041 0.000 0.219 242 A C 1.446 178.932 177.584 -0.165 0.000 1.169 242 A CA 1.368 53.343 52.037 -0.105 0.000 0.635 242 A CB -0.691 18.239 19.000 -0.116 0.000 0.810 242 A HN 0.706 nan 8.150 nan 0.000 0.446 243 N N -1.452 117.069 118.700 -0.298 0.000 2.368 243 N HA 0.169 4.885 4.740 -0.041 0.000 0.178 243 N C -0.434 174.955 175.510 -0.203 0.000 1.076 243 N CA 0.623 53.395 53.050 -0.463 0.000 0.889 243 N CB 1.034 38.793 38.487 -1.214 0.000 1.040 243 N HN 0.221 nan 8.380 nan 0.000 0.463 244 V N 0.838 120.685 119.914 -0.111 0.000 2.808 244 V HA 0.425 4.521 4.120 -0.041 0.000 0.308 244 V C -0.475 175.705 176.094 0.142 0.000 1.099 244 V CA -1.011 61.292 62.300 0.005 0.000 0.920 244 V CB 3.234 34.990 31.823 -0.111 0.000 1.014 244 V HN 0.013 nan 8.190 nan 0.000 0.425 245 R N 1.677 122.284 120.500 0.178 0.000 2.621 245 R HA 0.785 5.100 4.340 -0.041 0.000 0.292 245 R C -1.257 175.174 176.300 0.219 0.000 0.969 245 R CA -0.246 55.972 56.100 0.197 0.000 0.887 245 R CB 2.254 32.628 30.300 0.124 0.000 1.180 245 R HN 0.775 nan 8.270 nan 0.000 0.450 246 T N 5.102 119.780 114.554 0.207 0.000 2.824 246 T HA 0.495 4.820 4.350 -0.041 0.000 0.282 246 T C -0.367 174.426 174.700 0.154 0.000 0.993 246 T CA -0.480 61.732 62.100 0.187 0.000 0.967 246 T CB 1.007 69.998 68.868 0.204 0.000 0.960 246 T HN 0.421 nan 8.240 nan 0.000 0.441 247 I N 3.230 123.882 120.570 0.138 0.000 2.465 247 I HA 0.364 4.509 4.170 -0.041 0.000 0.291 247 I C -0.241 175.954 176.117 0.130 0.000 1.014 247 I CA -0.989 60.396 61.300 0.142 0.000 1.093 247 I CB 1.846 39.916 38.000 0.117 0.000 1.267 247 I HN 0.445 nan 8.210 nan 0.000 0.431 248 N N 6.620 125.423 118.700 0.171 0.000 2.437 248 N HA 0.268 4.984 4.740 -0.041 0.000 0.243 248 N C 0.346 175.970 175.510 0.189 0.000 1.041 248 N CA -0.088 53.071 53.050 0.182 0.000 0.940 248 N CB 0.857 39.463 38.487 0.199 0.000 1.133 248 N HN 0.599 nan 8.380 nan 0.000 0.506 249 L N 2.073 123.415 121.223 0.200 0.000 2.492 249 L HA 0.113 4.428 4.340 -0.041 0.000 0.223 249 L C 0.346 177.304 176.870 0.146 0.000 1.132 249 L CA -0.066 54.871 54.840 0.162 0.000 0.850 249 L CB -0.403 41.759 42.059 0.172 0.000 0.966 249 L HN 0.585 nan 8.230 nan 0.000 0.454 250 N N 1.200 120.019 118.700 0.199 0.000 2.714 250 N HA -0.218 4.498 4.740 -0.041 0.000 0.252 250 N C 1.133 176.692 175.510 0.081 0.000 1.014 250 N CA 1.000 54.135 53.050 0.141 0.000 0.735 250 N CB -1.158 37.396 38.487 0.111 0.000 0.924 250 N HN 0.628 nan 8.380 nan 0.000 0.540 251 G N -2.527 106.325 108.800 0.087 0.000 2.189 251 G HA2 -0.263 3.673 3.960 -0.041 0.000 0.267 251 G HA3 -0.263 3.673 3.960 -0.041 0.000 0.267 251 G C 0.659 175.531 174.900 -0.047 0.000 0.975 251 G CA 1.093 46.207 45.100 0.023 0.000 0.644 251 G HN 0.881 nan 8.290 nan 0.000 0.537 252 G N -1.502 107.275 108.800 -0.039 0.000 2.583 252 G HA2 0.646 4.582 3.960 -0.041 0.000 0.280 252 G HA3 0.646 4.582 3.960 -0.041 0.000 0.280 252 G C 1.042 175.840 174.900 -0.169 0.000 1.376 252 G CA 0.989 46.035 45.100 -0.090 0.000 1.043 252 G HN 1.112 nan 8.290 nan 0.000 0.538 253 T N -3.647 110.832 114.554 -0.126 0.000 2.985 253 T HA 0.316 4.642 4.350 -0.041 0.000 0.254 253 T C 1.217 175.961 174.700 0.073 0.000 1.021 253 T CA 1.058 63.125 62.100 -0.054 0.000 0.957 253 T CB -0.249 68.576 68.868 -0.071 0.000 1.047 253 T HN 1.081 nan 8.240 nan 0.000 0.511 254 S N 0.550 116.273 115.700 0.039 0.000 2.813 254 S HA -0.050 4.395 4.470 -0.041 0.000 0.631 254 S C 0.988 175.619 174.600 0.053 0.000 3.178 254 S CA 0.382 58.610 58.200 0.048 0.000 3.497 254 S CB -1.483 61.750 63.200 0.055 0.000 0.324 254 S HN 1.134 nan 8.310 nan 0.000 1.724 255 G N -0.174 108.658 108.800 0.054 0.000 2.543 255 G HA2 0.534 4.470 3.960 -0.041 0.000 0.267 255 G HA3 0.534 4.470 3.960 -0.041 0.000 0.267 255 G C 0.585 175.510 174.900 0.042 0.000 1.406 255 G CA 0.244 45.369 45.100 0.042 0.000 1.048 255 G HN 1.612 nan 8.290 nan 0.000 0.548 256 S N -2.014 113.704 115.700 0.030 0.000 2.846 256 S HA 0.333 4.778 4.470 -0.041 0.000 0.249 256 S C 0.479 175.101 174.600 0.036 0.000 1.028 256 S CA 0.172 58.389 58.200 0.029 0.000 1.043 256 S CB 0.280 63.482 63.200 0.004 0.000 0.990 256 S HN 0.567 nan 8.310 nan 0.000 0.564 257 S N 2.108 117.833 115.700 0.041 0.000 2.523 257 S HA 0.684 5.130 4.470 -0.041 0.000 0.275 257 S C 0.488 175.124 174.600 0.060 0.000 1.281 257 S CA -0.271 57.951 58.200 0.037 0.000 1.050 257 S CB 0.575 63.791 63.200 0.027 0.000 0.937 257 S HN 0.764 nan 8.310 nan 0.000 0.492 258 A N 4.632 127.480 122.820 0.046 0.000 2.477 258 A HA 0.255 4.551 4.320 -0.041 0.000 0.246 258 A C -0.248 177.385 177.584 0.081 0.000 1.078 258 A CA -0.200 51.875 52.037 0.064 0.000 0.770 258 A CB -0.251 18.763 19.000 0.023 0.000 1.011 258 A HN 0.931 nan 8.150 nan 0.000 0.494 259 Y N 3.461 123.772 120.300 0.019 0.000 2.620 259 Y HA 0.303 4.829 4.550 -0.040 0.000 0.330 259 Y C 0.691 176.630 175.900 0.065 0.000 1.186 259 Y CA 0.753 58.880 58.100 0.044 0.000 1.467 259 Y CB 0.360 38.864 38.460 0.073 0.000 1.262 259 Y HN 0.754 nan 8.280 nan 0.000 0.550 260 S N 6.840 122.128 115.700 -0.685 0.000 2.566 260 S HA 0.879 5.325 4.470 -0.041 0.000 0.298 260 S C -1.117 173.090 174.600 -0.654 0.000 1.083 260 S CA -0.696 57.164 58.200 -0.568 0.000 0.978 260 S CB 1.803 64.802 63.200 -0.334 0.000 1.073 260 S HN 0.803 nan 8.310 nan 0.000 0.491 261 F N -1.981 117.667 119.950 -0.504 0.000 2.686 261 F HA 0.700 5.203 4.527 -0.041 0.000 0.311 261 F C -0.717 174.991 175.800 -0.154 0.000 1.128 261 F CA -1.116 56.696 58.000 -0.314 0.000 0.946 261 F CB 0.734 39.616 39.000 -0.197 0.000 1.336 261 F HN 0.466 nan 8.300 nan 0.000 0.457 262 T N 1.827 116.410 114.554 0.049 0.000 2.870 262 T HA 0.278 4.604 4.350 -0.041 0.000 0.300 262 T C 0.053 174.789 174.700 0.060 0.000 0.989 262 T CA -0.254 61.834 62.100 -0.020 0.000 1.139 262 T CB 0.155 69.040 68.868 0.028 0.000 0.920 262 T HN 0.753 nan 8.240 nan 0.000 0.537 263 c N 5.834 124.381 118.600 -0.089 0.000 2.700 263 c HA 0.232 4.778 4.570 -0.041 0.000 0.397 263 c C -0.215 173.928 174.090 0.089 0.000 1.301 263 c CA -1.011 55.312 56.329 -0.009 0.000 2.219 263 c CB -0.046 42.414 42.510 -0.085 0.000 2.699 263 c HN 0.723 nan 8.230 nan 0.000 0.669 264 P HA 0.086 nan 4.420 nan 0.000 0.267 264 P C -0.153 177.334 177.300 0.311 0.000 1.289 264 P CA 0.698 63.904 63.100 0.176 0.000 0.866 264 P CB 0.304 32.072 31.700 0.112 0.000 1.309 265 E N 0.938 121.316 120.200 0.295 0.000 2.176 265 E HA 0.248 4.574 4.350 -0.041 0.000 0.267 265 E C -0.939 175.724 176.600 0.106 0.000 0.893 265 E CA -0.758 55.757 56.400 0.193 0.000 0.761 265 E CB 1.002 30.769 29.700 0.111 0.000 1.133 265 E HN -0.099 nan 8.360 nan 0.000 0.409 266 N N 3.087 121.653 118.700 -0.223 0.000 2.424 266 N HA 0.111 4.827 4.740 -0.041 0.000 0.271 266 N C -0.095 175.333 175.510 -0.137 0.000 0.985 266 N CA -0.096 52.681 53.050 -0.456 0.000 0.921 266 N CB 1.277 39.069 38.487 -1.158 0.000 1.149 266 N HN 0.557 nan 8.380 nan 0.000 0.492 267 T N 0.567 115.117 114.554 -0.007 0.000 3.084 267 T HA 0.171 4.497 4.350 -0.041 0.000 0.270 267 T C 0.185 174.926 174.700 0.067 0.000 1.008 267 T CA -0.388 61.728 62.100 0.027 0.000 0.900 267 T CB -0.429 68.461 68.868 0.036 0.000 1.084 267 T HN 0.333 nan 8.240 nan 0.000 0.538 268 F N 4.025 123.958 119.950 -0.029 0.000 2.445 268 F HA 0.495 4.997 4.527 -0.041 0.000 0.359 268 F C 0.269 176.034 175.800 -0.059 0.000 1.101 268 F CA -0.574 57.415 58.000 -0.018 0.000 1.177 268 F CB 0.574 39.608 39.000 0.058 0.000 1.110 268 F HN 0.190 nan 8.300 nan 0.000 0.522 269 K N 4.167 124.301 120.400 -0.444 0.000 2.512 269 K HA 0.432 4.728 4.320 -0.041 0.000 0.263 269 K C -1.448 174.958 176.600 -0.323 0.000 0.966 269 K CA -1.040 54.847 56.287 -0.667 0.000 0.851 269 K CB 1.601 33.199 32.500 -1.504 0.000 1.395 269 K HN 0.493 nan 8.250 nan 0.000 0.440 270 E N 1.660 121.724 120.200 -0.227 0.000 2.324 270 E HA 0.260 4.586 4.350 -0.041 0.000 0.271 270 E C -0.761 175.728 176.600 -0.185 0.000 1.028 270 E CA -0.133 56.174 56.400 -0.155 0.000 0.890 270 E CB 0.853 30.510 29.700 -0.072 0.000 1.004 270 E HN 0.431 nan 8.360 nan 0.000 0.431 271 I N 3.007 123.488 120.570 -0.149 0.000 2.710 271 I HA 0.122 4.268 4.170 -0.041 0.000 0.290 271 I C -0.819 175.272 176.117 -0.044 0.000 1.318 271 I CA -0.451 60.789 61.300 -0.100 0.000 1.045 271 I CB 1.567 39.505 38.000 -0.104 0.000 1.307 271 I HN 0.504 nan 8.210 nan 0.000 0.424 272 N N 5.180 123.869 118.700 -0.019 0.000 2.714 272 N HA -0.194 4.522 4.740 -0.041 0.000 0.252 272 N C 0.635 176.202 175.510 0.094 0.000 1.014 272 N CA 1.886 54.953 53.050 0.028 0.000 0.735 272 N CB -0.863 37.658 38.487 0.056 0.000 0.924 272 N HN 1.349 nan 8.380 nan 0.000 0.540 273 G N -2.841 105.960 108.800 0.002 0.000 2.199 273 G HA2 -0.052 3.883 3.960 -0.041 0.000 0.254 273 G HA3 -0.052 3.883 3.960 -0.041 0.000 0.254 273 G C 0.307 174.995 174.900 -0.353 0.000 0.982 273 G CA 0.763 45.854 45.100 -0.016 0.000 0.632 273 G HN 1.363 nan 8.290 nan 0.000 0.529 274 A N -0.964 121.669 122.820 -0.311 0.000 2.282 274 A HA 0.843 5.139 4.320 -0.041 0.000 0.319 274 A C 0.537 177.787 177.584 -0.557 0.000 1.121 274 A CA -0.031 51.736 52.037 -0.451 0.000 0.836 274 A CB 0.728 19.635 19.000 -0.155 0.000 1.146 274 A HN 0.476 nan 8.150 nan 0.000 0.494 275 Y N 0.231 120.446 120.300 -0.141 0.000 2.441 275 Y HA 0.318 4.844 4.550 -0.041 0.000 0.288 275 Y C 1.267 177.085 175.900 -0.137 0.000 1.118 275 Y CA 0.957 58.965 58.100 -0.152 0.000 1.215 275 Y CB 0.565 38.902 38.460 -0.206 0.000 1.118 275 Y HN 0.553 nan 8.280 nan 0.000 0.547 276 S N -0.318 115.379 115.700 -0.005 0.000 2.441 276 S HA 0.273 4.719 4.470 -0.041 0.000 0.187 276 S C -2.644 171.928 174.600 -0.047 0.000 0.917 276 S CA -0.938 57.246 58.200 -0.028 0.000 1.078 276 S CB 0.398 63.585 63.200 -0.021 0.000 1.379 276 S HN -0.176 nan 8.310 nan 0.000 0.399 277 P HA -0.093 nan 4.420 nan 0.000 0.217 277 P C 1.528 178.715 177.300 -0.189 0.000 1.148 277 P CA 0.888 63.914 63.100 -0.123 0.000 0.828 277 P CB 0.130 31.735 31.700 -0.160 0.000 0.783 278 L N -0.933 120.176 121.223 -0.190 0.000 1.989 278 L HA -0.243 4.073 4.340 -0.041 0.000 0.211 278 L C 2.182 178.979 176.870 -0.122 0.000 1.071 278 L CA 1.866 56.593 54.840 -0.189 0.000 0.749 278 L CB -1.028 40.860 42.059 -0.284 0.000 0.890 278 L HN 0.046 nan 8.230 nan 0.000 0.431 279 N N -0.454 118.181 118.700 -0.108 0.000 2.043 279 N HA -0.220 4.496 4.740 -0.041 0.000 0.193 279 N C 1.416 176.788 175.510 -0.231 0.000 1.037 279 N CA 1.435 54.415 53.050 -0.117 0.000 0.851 279 N CB -0.124 38.369 38.487 0.010 0.000 1.027 279 N HN 0.322 nan 8.380 nan 0.000 0.422 280 D N 0.842 121.129 120.400 -0.188 0.000 2.123 280 D HA -0.125 4.491 4.640 -0.041 0.000 0.196 280 D C 1.950 177.935 176.300 -0.525 0.000 0.992 280 D CA 0.973 54.678 54.000 -0.492 0.000 0.833 280 D CB -0.355 40.283 40.800 -0.270 0.000 0.954 280 D HN 0.283 nan 8.370 nan 0.000 0.455 281 A N 0.329 123.004 122.820 -0.242 0.000 1.877 281 A HA -0.239 4.056 4.320 -0.041 0.000 0.216 281 A C 2.082 179.634 177.584 -0.053 0.000 1.186 281 A CA 1.949 53.891 52.037 -0.159 0.000 0.620 281 A CB -0.870 18.032 19.000 -0.164 0.000 0.822 281 A HN 0.276 nan 8.150 nan 0.000 0.443 282 H N -1.881 117.108 119.070 -0.135 0.000 2.357 282 H HA -0.081 4.451 4.556 -0.040 0.000 0.301 282 H C 1.664 176.929 175.328 -0.105 0.000 1.082 282 H CA 1.878 57.880 56.048 -0.076 0.000 1.342 282 H CB -0.387 29.352 29.762 -0.039 0.000 1.389 282 H HN 0.451 nan 8.280 nan 0.000 0.511 283 F N -0.053 119.657 119.950 -0.400 0.000 2.075 283 F HA -0.185 4.318 4.527 -0.041 0.000 0.297 283 F C 1.905 177.574 175.800 -0.220 0.000 1.113 283 F CA 1.682 59.399 58.000 -0.470 0.000 1.218 283 F CB -0.659 37.827 39.000 -0.857 0.000 0.984 283 F HN 0.180 nan 8.300 nan 0.000 0.472 284 F N -0.120 119.847 119.950 0.028 0.000 2.171 284 F HA -0.102 4.402 4.527 -0.038 0.000 0.300 284 F C 2.665 178.400 175.800 -0.107 0.000 1.090 284 F CA 0.485 58.463 58.000 -0.036 0.000 1.293 284 F CB -1.236 37.761 39.000 -0.005 0.000 1.013 284 F HN 0.087 nan 8.300 nan 0.000 0.486 285 G N 0.387 109.222 108.800 0.059 0.000 2.440 285 G HA2 -0.281 3.655 3.960 -0.041 0.000 0.218 285 G HA3 -0.281 3.655 3.960 -0.041 0.000 0.218 285 G C 1.525 176.406 174.900 -0.032 0.000 1.154 285 G CA 1.019 46.133 45.100 0.024 0.000 0.767 285 G HN 0.262 nan 8.290 nan 0.000 0.552 286 N N 0.243 118.835 118.700 -0.181 0.000 2.142 286 N HA -0.097 4.618 4.740 -0.041 0.000 0.186 286 N C 2.405 177.863 175.510 -0.087 0.000 1.023 286 N CA 1.281 54.220 53.050 -0.185 0.000 0.852 286 N CB -0.253 38.018 38.487 -0.361 0.000 0.998 286 N HN 0.185 nan 8.380 nan 0.000 0.424 287 V N 2.041 121.859 119.914 -0.161 0.000 2.332 287 V HA -0.209 3.886 4.120 -0.041 0.000 0.248 287 V C 2.297 178.362 176.094 -0.048 0.000 1.055 287 V CA 1.336 63.601 62.300 -0.057 0.000 1.038 287 V CB -0.392 31.417 31.823 -0.024 0.000 0.651 287 V HN 0.210 nan 8.190 nan 0.000 0.450 288 I N -0.912 119.637 120.570 -0.036 0.000 2.252 288 I HA -0.244 3.902 4.170 -0.041 0.000 0.245 288 I C 2.303 178.408 176.117 -0.019 0.000 1.102 288 I CA 1.819 63.084 61.300 -0.058 0.000 1.385 288 I CB -0.463 37.549 38.000 0.020 0.000 1.064 288 I HN 0.318 nan 8.210 nan 0.000 0.414 289 F N 2.221 122.122 119.950 -0.082 0.000 2.091 289 F HA -0.306 4.197 4.527 -0.040 0.000 0.299 289 F C 2.371 178.109 175.800 -0.104 0.000 1.103 289 F CA 1.893 59.852 58.000 -0.069 0.000 1.228 289 F CB -0.368 38.592 39.000 -0.067 0.000 0.984 289 F HN 0.080 nan 8.300 nan 0.000 0.477 290 N N 0.348 119.056 118.700 0.014 0.000 2.244 290 N HA -0.193 4.523 4.740 -0.041 0.000 0.183 290 N C 2.022 177.187 175.510 -0.576 0.000 1.016 290 N CA 1.430 54.430 53.050 -0.083 0.000 0.866 290 N CB -0.494 38.089 38.487 0.160 0.000 0.980 290 N HN 0.463 nan 8.380 nan 0.000 0.430 291 M N -0.312 118.631 119.600 -1.096 0.000 2.065 291 M HA -0.231 4.224 4.480 -0.041 0.000 0.259 291 M C 1.640 177.329 176.300 -1.018 0.000 1.069 291 M CA 1.661 55.832 55.300 -1.882 0.000 1.110 291 M CB -0.237 31.319 32.600 -1.740 0.000 1.328 291 M HN 0.029 nan 8.290 nan 0.000 0.405 292 Y N 0.200 120.107 120.300 -0.654 0.000 2.181 292 Y HA -0.249 4.277 4.550 -0.040 0.000 0.288 292 Y C 2.374 178.064 175.900 -0.350 0.000 1.146 292 Y CA 2.128 59.983 58.100 -0.407 0.000 1.164 292 Y CB -0.592 37.628 38.460 -0.400 0.000 0.982 292 Y HN 0.452 nan 8.280 nan 0.000 0.515 293 N N -0.011 118.472 118.700 -0.362 0.000 2.142 293 N HA -0.162 4.554 4.740 -0.041 0.000 0.186 293 N C 1.241 176.689 175.510 -0.103 0.000 1.023 293 N CA 1.766 54.633 53.050 -0.305 0.000 0.852 293 N CB -0.202 37.986 38.487 -0.499 0.000 0.998 293 N HN 0.166 nan 8.380 nan 0.000 0.424 294 D N -1.154 119.182 120.400 -0.107 0.000 2.123 294 D HA -0.085 4.530 4.640 -0.041 0.000 0.200 294 D C 1.281 177.737 176.300 0.260 0.000 0.976 294 D CA 0.770 54.819 54.000 0.082 0.000 0.831 294 D CB -0.227 40.657 40.800 0.140 0.000 0.974 294 D HN 0.418 nan 8.370 nan 0.000 0.469 295 W N 0.203 121.463 121.300 -0.067 0.000 2.630 295 W HA 0.279 4.915 4.660 -0.041 0.000 0.271 295 W C 1.842 178.346 176.519 -0.025 0.000 1.244 295 W CA 0.086 57.415 57.345 -0.027 0.000 1.353 295 W CB -0.411 29.021 29.460 -0.047 0.000 1.080 295 W HN -0.041 nan 8.180 nan 0.000 0.594 296 L N -0.848 120.484 121.223 0.182 0.000 2.701 296 L HA 0.383 4.698 4.340 -0.041 0.000 0.238 296 L C 1.548 178.468 176.870 0.084 0.000 1.106 296 L CA 0.660 55.572 54.840 0.121 0.000 0.898 296 L CB -0.482 41.659 42.059 0.137 0.000 1.188 296 L HN 0.080 nan 8.230 nan 0.000 0.508 297 G N 1.343 110.180 108.800 0.061 0.000 2.176 297 G HA2 -0.262 3.674 3.960 -0.041 0.000 0.252 297 G HA3 -0.262 3.674 3.960 -0.041 0.000 0.252 297 G C 0.168 175.080 174.900 0.020 0.000 1.024 297 G CA 0.658 45.781 45.100 0.037 0.000 0.755 297 G HN 0.337 nan 8.290 nan 0.000 0.507 298 T N -1.268 113.287 114.554 0.002 0.000 2.982 298 T HA 0.761 5.087 4.350 -0.041 0.000 0.321 298 T C 0.337 174.971 174.700 -0.109 0.000 1.229 298 T CA 0.795 62.892 62.100 -0.006 0.000 1.044 298 T CB 1.241 70.147 68.868 0.062 0.000 1.184 298 T HN 1.792 nan 8.240 nan 0.000 0.477 299 A N 4.859 127.601 122.820 -0.130 0.000 2.483 299 A HA 0.484 4.780 4.320 -0.041 0.000 0.238 299 A C -1.191 176.292 177.584 -0.168 0.000 1.070 299 A CA -0.774 51.127 52.037 -0.227 0.000 0.770 299 A CB -0.146 18.909 19.000 0.092 0.000 1.008 299 A HN 0.730 nan 8.150 nan 0.000 0.497 300 P HA 0.012 nan 4.420 nan 0.000 0.219 300 P C -0.017 177.145 177.300 -0.229 0.000 1.150 300 P CA 1.155 63.970 63.100 -0.475 0.000 0.814 300 P CB 0.016 31.190 31.700 -0.877 0.000 0.787 301 L N -1.280 119.807 121.223 -0.227 0.000 2.333 301 L HA 0.326 4.642 4.340 -0.041 0.000 0.263 301 L C 1.381 178.049 176.870 -0.337 0.000 1.014 301 L CA -0.608 54.007 54.840 -0.376 0.000 0.820 301 L CB 1.814 43.559 42.059 -0.522 0.000 1.352 301 L HN -0.281 nan 8.230 nan 0.000 0.421 302 S N -0.230 115.185 115.700 -0.475 0.000 2.607 302 S HA 0.107 4.552 4.470 -0.041 0.000 0.224 302 S C 0.007 174.569 174.600 -0.064 0.000 0.969 302 S CA 0.063 58.131 58.200 -0.219 0.000 0.927 302 S CB -0.588 62.542 63.200 -0.117 0.000 0.772 302 S HN 0.436 nan 8.310 nan 0.000 0.533 303 F N -1.201 118.810 119.950 0.101 0.000 2.664 303 F HA 0.593 5.096 4.527 -0.040 0.000 0.317 303 F C -0.404 175.465 175.800 0.114 0.000 1.108 303 F CA -1.888 56.171 58.000 0.098 0.000 0.957 303 F CB 0.711 39.767 39.000 0.092 0.000 1.365 303 F HN -0.096 nan 8.300 nan 0.000 0.475 304 Q N 1.208 121.245 119.800 0.394 0.000 2.304 304 Q HA 0.191 4.507 4.340 -0.041 0.000 0.301 304 Q C -0.952 175.255 176.000 0.344 0.000 1.063 304 Q CA -0.380 55.580 55.803 0.262 0.000 0.947 304 Q CB 0.599 29.439 28.738 0.170 0.000 1.201 304 Q HN 0.653 nan 8.270 nan 0.000 0.389 305 L N 3.900 125.270 121.223 0.243 0.000 2.462 305 L HA 0.046 4.362 4.340 -0.041 0.000 0.272 305 L C 0.164 177.175 176.870 0.235 0.000 1.166 305 L CA 1.070 56.067 54.840 0.260 0.000 0.880 305 L CB 0.672 42.847 42.059 0.193 0.000 1.142 305 L HN 0.595 nan 8.230 nan 0.000 0.473 306 Q N 4.008 123.966 119.800 0.264 0.000 2.357 306 Q HA 0.420 4.736 4.340 -0.041 0.000 0.266 306 Q C -1.282 174.846 176.000 0.214 0.000 1.021 306 Q CA -0.713 55.209 55.803 0.199 0.000 0.784 306 Q CB 1.048 29.871 28.738 0.143 0.000 1.243 306 Q HN 0.451 nan 8.270 nan 0.000 0.465 307 M N 3.817 123.549 119.600 0.220 0.000 2.113 307 M HA 0.404 4.860 4.480 -0.041 0.000 0.352 307 M C -0.667 175.764 176.300 0.218 0.000 1.170 307 M CA 0.009 55.477 55.300 0.279 0.000 1.053 307 M CB 0.972 33.711 32.600 0.230 0.000 1.601 307 M HN 0.481 nan 8.290 nan 0.000 0.459 308 R N 1.986 122.619 120.500 0.223 0.000 2.310 308 R HA 0.673 4.988 4.340 -0.041 0.000 0.324 308 R C -0.354 176.062 176.300 0.193 0.000 0.955 308 R CA -0.615 55.571 56.100 0.143 0.000 0.830 308 R CB 1.922 32.253 30.300 0.051 0.000 1.154 308 R HN 0.599 nan 8.270 nan 0.000 0.458 309 V N 1.241 121.220 119.914 0.109 0.000 3.113 309 V HA 0.427 4.522 4.120 -0.041 0.000 0.316 309 V C -0.119 175.985 176.094 0.016 0.000 1.125 309 V CA -0.505 61.802 62.300 0.012 0.000 1.026 309 V CB 1.653 33.353 31.823 -0.205 0.000 1.080 309 V HN 0.996 nan 8.190 nan 0.000 0.444 310 H N 0.100 119.277 119.070 0.178 0.000 2.826 310 H HA -0.205 4.326 4.556 -0.040 0.000 0.306 310 H C -0.565 174.863 175.328 0.166 0.000 1.235 310 H CA 1.210 57.347 56.048 0.149 0.000 1.150 310 H CB -2.208 27.619 29.762 0.108 0.000 1.409 310 H HN 0.943 nan 8.280 nan 0.000 0.420 311 Y N 1.293 121.686 120.300 0.155 0.000 2.496 311 Y HA 0.307 4.833 4.550 -0.040 0.000 0.334 311 Y C 1.213 177.148 175.900 0.058 0.000 1.080 311 Y CA 1.267 59.408 58.100 0.068 0.000 1.355 311 Y CB 0.536 38.989 38.460 -0.011 0.000 1.193 311 Y HN 0.565 nan 8.280 nan 0.000 0.523 312 S N 3.097 118.511 115.700 -0.476 0.000 3.245 312 S HA -0.270 4.175 4.470 -0.041 0.000 0.631 312 S C -0.432 174.128 174.600 -0.066 0.000 2.821 312 S CA 0.799 58.760 58.200 -0.399 0.000 3.266 312 S CB -1.558 61.241 63.200 -0.667 0.000 0.314 312 S HN 1.301 nan 8.310 nan 0.000 1.621 313 S N 0.833 116.537 115.700 0.006 0.000 2.557 313 S HA 0.632 5.078 4.470 -0.041 0.000 0.291 313 S C -0.250 174.437 174.600 0.146 0.000 1.116 313 S CA 0.331 58.573 58.200 0.070 0.000 0.992 313 S CB 0.701 63.919 63.200 0.030 0.000 1.028 313 S HN 0.925 nan 8.310 nan 0.000 0.484 314 N N 1.939 120.728 118.700 0.149 0.000 2.708 314 N HA -0.231 4.484 4.740 -0.041 0.000 0.249 314 N C -1.016 174.627 175.510 0.222 0.000 1.097 314 N CA 0.893 54.034 53.050 0.151 0.000 0.710 314 N CB -1.565 36.980 38.487 0.097 0.000 1.032 314 N HN 0.752 nan 8.380 nan 0.000 0.551 315 Y N 1.354 121.749 120.300 0.158 0.000 2.452 315 Y HA 0.104 4.630 4.550 -0.040 0.000 0.348 315 Y C 0.834 176.866 175.900 0.220 0.000 0.985 315 Y CA -0.278 57.951 58.100 0.214 0.000 1.214 315 Y CB 0.573 39.231 38.460 0.330 0.000 1.136 315 Y HN -0.033 nan 8.280 nan 0.000 0.523 316 E N 5.393 125.469 120.200 -0.205 0.000 2.368 316 E HA 0.077 4.402 4.350 -0.041 0.000 0.283 316 E C -0.856 175.622 176.600 -0.203 0.000 1.476 316 E CA -0.081 56.320 56.400 0.001 0.000 1.786 316 E CB -0.252 29.548 29.700 0.168 0.000 1.518 316 E HN 0.626 nan 8.360 nan 0.000 0.456 317 N N 0.059 118.500 118.700 -0.432 0.000 3.046 317 N HA 0.531 5.247 4.740 -0.041 0.000 0.243 317 N C -2.056 173.430 175.510 -0.040 0.000 1.452 317 N CA -0.484 52.355 53.050 -0.352 0.000 0.882 317 N CB 1.553 39.737 38.487 -0.504 0.000 1.425 317 N HN 0.056 nan 8.380 nan 0.000 0.517 318 A N 0.258 123.090 122.820 0.020 0.000 2.587 318 A HA 0.858 5.154 4.320 -0.041 0.000 0.293 318 A C -1.785 175.836 177.584 0.060 0.000 1.087 318 A CA -0.521 51.462 52.037 -0.090 0.000 0.692 318 A CB 0.692 19.578 19.000 -0.190 0.000 1.291 318 A HN 0.857 nan 8.150 nan 0.000 0.407 319 F N -1.827 117.997 119.950 -0.209 0.000 2.719 319 F HA 0.717 5.219 4.527 -0.041 0.000 0.309 319 F C -1.275 174.517 175.800 -0.012 0.000 1.138 319 F CA -1.229 56.735 58.000 -0.061 0.000 0.943 319 F CB 1.003 39.958 39.000 -0.076 0.000 1.304 319 F HN 0.846 nan 8.300 nan 0.000 0.445 320 W N 4.223 125.601 121.300 0.129 0.000 2.469 320 W HA 0.446 5.082 4.660 -0.039 0.000 0.320 320 W C -1.069 175.541 176.519 0.153 0.000 1.086 320 W CA -0.561 56.836 57.345 0.086 0.000 1.211 320 W CB 2.032 31.568 29.460 0.127 0.000 1.298 320 W HN 0.854 nan 8.180 nan 0.000 0.525 321 D N 2.167 122.180 120.400 -0.645 0.000 2.535 321 D HA 0.223 4.839 4.640 -0.041 0.000 0.229 321 D C 1.275 177.099 176.300 -0.793 0.000 1.238 321 D CA 0.186 53.882 54.000 -0.508 0.000 0.824 321 D CB 0.220 40.928 40.800 -0.154 0.000 1.045 321 D HN 0.750 nan 8.370 nan 0.000 0.500 322 G N -0.403 107.395 108.800 -1.670 0.000 2.234 322 G HA2 -0.313 3.623 3.960 -0.041 0.000 0.235 322 G HA3 -0.313 3.623 3.960 -0.041 0.000 0.235 322 G C 1.145 175.635 174.900 -0.684 0.000 0.997 322 G CA 0.436 45.022 45.100 -0.857 0.000 0.623 322 G HN 0.385 nan 8.290 nan 0.000 0.514 323 S N -0.799 114.362 115.700 -0.898 0.000 2.818 323 S HA 0.734 5.179 4.470 -0.041 0.000 0.251 323 S C 0.657 175.103 174.600 -0.257 0.000 1.083 323 S CA 1.374 59.288 58.200 -0.478 0.000 0.871 323 S CB 0.905 63.876 63.200 -0.383 0.000 0.831 323 S HN 1.836 nan 8.310 nan 0.000 0.470 324 A N 0.961 123.566 122.820 -0.358 0.000 2.593 324 A HA 0.850 5.146 4.320 -0.041 0.000 0.290 324 A C -1.843 175.769 177.584 0.046 0.000 1.126 324 A CA -0.621 51.415 52.037 -0.003 0.000 0.695 324 A CB 0.847 19.824 19.000 -0.037 0.000 1.290 324 A HN 0.134 nan 8.150 nan 0.000 0.414 325 M N 1.321 121.002 119.600 0.136 0.000 2.205 325 M HA 0.575 5.031 4.480 -0.041 0.000 0.344 325 M C 0.116 176.181 176.300 -0.392 0.000 1.085 325 M CA -0.023 55.248 55.300 -0.048 0.000 1.001 325 M CB 1.760 34.480 32.600 0.200 0.000 1.626 325 M HN 0.798 nan 8.290 nan 0.000 0.442 326 T N 2.358 116.328 114.554 -0.974 0.000 2.863 326 T HA 0.847 5.172 4.350 -0.041 0.000 0.285 326 T C -1.500 172.485 174.700 -1.193 0.000 1.009 326 T CA -0.521 60.970 62.100 -1.014 0.000 0.989 326 T CB 0.642 68.903 68.868 -1.011 0.000 1.004 326 T HN 0.345 nan 8.240 nan 0.000 0.455 327 F N 2.005 121.825 119.950 -0.217 0.000 2.536 327 F HA 0.629 5.132 4.527 -0.042 0.000 0.322 327 F C 0.946 176.824 175.800 0.129 0.000 1.144 327 F CA -0.830 57.148 58.000 -0.035 0.000 0.924 327 F CB 1.997 40.986 39.000 -0.018 0.000 1.181 327 F HN 0.897 nan 8.300 nan 0.000 0.438 328 G N 1.028 110.087 108.800 0.430 0.000 2.599 328 G HA2 0.148 4.084 3.960 -0.041 0.000 0.264 328 G HA3 0.148 4.084 3.960 -0.041 0.000 0.264 328 G C 0.229 175.341 174.900 0.354 0.000 1.200 328 G CA -0.451 44.974 45.100 0.542 0.000 0.896 328 G HN 0.642 nan 8.290 nan 0.000 0.536 329 D N -0.104 120.494 120.400 0.329 0.000 2.349 329 D HA 0.193 4.809 4.640 -0.041 0.000 0.215 329 D C 1.722 178.149 176.300 0.212 0.000 1.016 329 D CA 1.223 55.375 54.000 0.254 0.000 0.870 329 D CB 0.162 41.102 40.800 0.233 0.000 0.917 329 D HN 0.856 nan 8.370 nan 0.000 0.524 330 G N 0.965 109.900 108.800 0.224 0.000 2.750 330 G HA2 -0.305 3.631 3.960 -0.041 0.000 0.228 330 G HA3 -0.305 3.631 3.960 -0.041 0.000 0.228 330 G C 0.105 175.079 174.900 0.124 0.000 1.367 330 G CA 0.398 45.618 45.100 0.200 0.000 0.871 330 G HN 0.323 nan 8.290 nan 0.000 0.560 331 Q N -2.683 117.153 119.800 0.059 0.000 1.781 331 Q HA 0.143 4.458 4.340 -0.041 0.000 0.148 331 Q C 1.643 177.591 176.000 -0.087 0.000 0.510 331 Q CA 0.361 56.163 55.803 -0.001 0.000 0.807 331 Q CB -0.192 28.555 28.738 0.015 0.000 0.939 331 Q HN 0.488 nan 8.270 nan 0.000 0.252 332 N N -0.756 117.871 118.700 -0.122 0.000 2.516 332 N HA 0.115 4.831 4.740 -0.041 0.000 0.197 332 N C 1.267 176.577 175.510 -0.334 0.000 1.064 332 N CA 1.275 54.205 53.050 -0.201 0.000 0.866 332 N CB 0.459 38.855 38.487 -0.151 0.000 1.255 332 N HN 0.156 nan 8.380 nan 0.000 0.447 333 T N 0.545 114.872 114.554 -0.378 0.000 2.851 333 T HA 0.134 4.460 4.350 -0.041 0.000 0.262 333 T C 0.136 174.287 174.700 -0.914 0.000 1.043 333 T CA 1.076 62.742 62.100 -0.724 0.000 1.140 333 T CB 0.013 68.383 68.868 -0.831 0.000 0.872 333 T HN -0.020 nan 8.240 nan 0.000 0.446 334 F N -0.696 119.115 119.950 -0.233 0.000 2.561 334 F HA 0.548 5.050 4.527 -0.042 0.000 0.321 334 F C -0.182 175.507 175.800 -0.184 0.000 1.065 334 F CA -2.097 55.805 58.000 -0.162 0.000 0.934 334 F CB 0.937 39.939 39.000 0.004 0.000 1.215 334 F HN -0.022 nan 8.300 nan 0.000 0.471 335 Y N 0.975 121.388 120.300 0.189 0.000 2.279 335 Y HA 0.212 4.737 4.550 -0.041 0.000 0.350 335 Y C -1.892 174.095 175.900 0.144 0.000 1.288 335 Y CA -1.558 56.610 58.100 0.113 0.000 1.547 335 Y CB -0.304 38.200 38.460 0.074 0.000 1.381 335 Y HN 0.301 nan 8.280 nan 0.000 0.630 336 P HA -0.090 nan 4.420 nan 0.000 0.261 336 P C -0.370 177.042 177.300 0.187 0.000 1.173 336 P CA 0.547 63.769 63.100 0.203 0.000 0.760 336 P CB 0.350 32.137 31.700 0.144 0.000 0.783 337 L N 3.732 125.063 121.223 0.179 0.000 2.713 337 L HA -0.005 4.311 4.340 -0.041 0.000 0.245 337 L C 0.448 177.401 176.870 0.138 0.000 1.169 337 L CA 0.643 55.570 54.840 0.145 0.000 0.962 337 L CB -0.391 41.713 42.059 0.074 0.000 1.161 337 L HN 0.147 nan 8.230 nan 0.000 0.427 338 V N -0.309 119.622 119.914 0.029 0.000 2.162 338 V HA 0.209 4.304 4.120 -0.041 0.000 0.255 338 V C 0.729 176.896 176.094 0.123 0.000 1.304 338 V CA -0.289 61.937 62.300 -0.122 0.000 1.198 338 V CB -0.521 31.181 31.823 -0.202 0.000 1.333 338 V HN 0.460 nan 8.190 nan 0.000 0.493 339 S N 2.779 118.510 115.700 0.052 0.000 2.722 339 S HA 0.548 4.994 4.470 -0.041 0.000 0.292 339 S C 0.752 175.094 174.600 -0.430 0.000 1.135 339 S CA -0.707 57.461 58.200 -0.055 0.000 1.003 339 S CB 2.055 65.232 63.200 -0.040 0.000 1.067 339 S HN 0.274 nan 8.310 nan 0.000 0.546 340 L N 1.325 121.909 121.223 -1.065 0.000 2.012 340 L HA -0.077 4.238 4.340 -0.041 0.000 0.210 340 L C 2.028 178.643 176.870 -0.425 0.000 1.073 340 L CA 2.655 56.822 54.840 -1.121 0.000 0.748 340 L CB -1.303 40.126 42.059 -1.051 0.000 0.891 340 L HN 0.957 nan 8.230 nan 0.000 0.431 341 D N -1.516 118.715 120.400 -0.281 0.000 2.149 341 D HA -0.141 4.474 4.640 -0.041 0.000 0.201 341 D C 1.986 178.268 176.300 -0.029 0.000 0.972 341 D CA 1.483 55.398 54.000 -0.141 0.000 0.835 341 D CB -0.903 39.832 40.800 -0.109 0.000 0.966 341 D HN 0.272 nan 8.370 nan 0.000 0.476 342 V N 0.649 120.561 119.914 -0.003 0.000 2.453 342 V HA -0.175 3.921 4.120 -0.041 0.000 0.247 342 V C 2.643 178.893 176.094 0.260 0.000 1.048 342 V CA 1.612 63.976 62.300 0.106 0.000 1.049 342 V CB -0.555 31.321 31.823 0.088 0.000 0.672 342 V HN 0.202 nan 8.190 nan 0.000 0.457 343 S N 0.606 116.414 115.700 0.181 0.000 2.359 343 S HA -0.225 4.221 4.470 -0.041 0.000 0.224 343 S C 2.250 176.974 174.600 0.208 0.000 1.035 343 S CA 1.610 59.967 58.200 0.262 0.000 1.018 343 S CB -0.539 62.709 63.200 0.080 0.000 0.876 343 S HN 0.657 nan 8.310 nan 0.000 0.448 344 A N 0.930 123.788 122.820 0.064 0.000 1.902 344 A HA -0.186 4.110 4.320 -0.041 0.000 0.217 344 A C 1.834 179.432 177.584 0.023 0.000 1.181 344 A CA 2.127 54.167 52.037 0.005 0.000 0.623 344 A CB -1.060 17.868 19.000 -0.120 0.000 0.818 344 A HN 0.691 nan 8.150 nan 0.000 0.443 345 H N -0.289 118.756 119.070 -0.041 0.000 2.319 345 H HA -0.146 4.385 4.556 -0.042 0.000 0.297 345 H C 2.000 177.285 175.328 -0.072 0.000 1.097 345 H CA 2.084 58.088 56.048 -0.073 0.000 1.285 345 H CB 0.137 29.894 29.762 -0.009 0.000 1.368 345 H HN 0.414 nan 8.280 nan 0.000 0.495 346 E N 0.052 120.418 120.200 0.276 0.000 2.072 346 E HA -0.100 4.225 4.350 -0.041 0.000 0.190 346 E C 2.664 179.335 176.600 0.119 0.000 0.982 346 E CA 0.933 57.504 56.400 0.284 0.000 0.803 346 E CB -0.526 29.311 29.700 0.229 0.000 0.755 346 E HN 0.370 nan 8.360 nan 0.000 0.453 347 V N 1.783 121.752 119.914 0.092 0.000 2.282 347 V HA -0.266 3.830 4.120 -0.041 0.000 0.249 347 V C 2.293 178.250 176.094 -0.227 0.000 1.057 347 V CA 2.120 64.391 62.300 -0.049 0.000 1.032 347 V CB -0.620 31.204 31.823 0.003 0.000 0.645 347 V HN 0.191 nan 8.190 nan 0.000 0.447 348 S N -1.783 113.844 115.700 -0.122 0.000 2.447 348 S HA -0.148 4.298 4.470 -0.041 0.000 0.233 348 S C 1.803 176.366 174.600 -0.061 0.000 1.006 348 S CA 0.657 58.859 58.200 0.004 0.000 0.957 348 S CB -0.408 62.850 63.200 0.097 0.000 0.773 348 S HN 0.647 nan 8.310 nan 0.000 0.507 349 H N 1.138 120.077 119.070 -0.217 0.000 2.387 349 H HA -0.014 4.517 4.556 -0.041 0.000 0.299 349 H C 2.515 177.385 175.328 -0.763 0.000 1.090 349 H CA 1.305 57.150 56.048 -0.339 0.000 1.332 349 H CB -0.809 28.807 29.762 -0.244 0.000 1.386 349 H HN 0.473 nan 8.280 nan 0.000 0.516 350 G N 0.143 108.156 108.800 -1.313 0.000 2.404 350 G HA2 -0.263 3.673 3.960 -0.041 0.000 0.215 350 G HA3 -0.263 3.673 3.960 -0.041 0.000 0.215 350 G C 1.719 176.298 174.900 -0.536 0.000 1.174 350 G CA 0.524 44.729 45.100 -1.492 0.000 0.780 350 G HN 0.361 nan 8.290 nan 0.000 0.537 351 F N 2.129 121.776 119.950 -0.505 0.000 2.065 351 F HA -0.149 4.354 4.527 -0.041 0.000 0.298 351 F C 2.878 178.545 175.800 -0.222 0.000 1.112 351 F CA 2.290 60.093 58.000 -0.328 0.000 1.212 351 F CB -0.591 38.256 39.000 -0.256 0.000 0.975 351 F HN 0.118 nan 8.300 nan 0.000 0.476 352 T N -0.138 114.365 114.554 -0.086 0.000 2.708 352 T HA -0.270 4.055 4.350 -0.041 0.000 0.266 352 T C 1.857 176.464 174.700 -0.154 0.000 1.037 352 T CA 1.658 63.669 62.100 -0.148 0.000 1.146 352 T CB -0.474 68.412 68.868 0.031 0.000 0.865 352 T HN 0.476 nan 8.240 nan 0.000 0.435 353 E N 0.852 120.996 120.200 -0.094 0.000 2.130 353 E HA -0.212 4.114 4.350 -0.041 0.000 0.196 353 E C 1.906 178.467 176.600 -0.064 0.000 0.998 353 E CA 1.205 57.602 56.400 -0.005 0.000 0.806 353 E CB -0.031 29.754 29.700 0.142 0.000 0.738 353 E HN 0.570 nan 8.360 nan 0.000 0.459 354 Q N -0.560 119.137 119.800 -0.172 0.000 2.403 354 Q HA 0.095 4.410 4.340 -0.041 0.000 0.203 354 Q C 0.748 176.572 176.000 -0.293 0.000 0.932 354 Q CA -0.103 55.581 55.803 -0.198 0.000 0.945 354 Q CB 0.480 29.084 28.738 -0.224 0.000 1.045 354 Q HN 0.257 nan 8.270 nan 0.000 0.511 355 N N -0.571 117.908 118.700 -0.368 0.000 2.374 355 N HA 0.001 4.716 4.740 -0.041 0.000 0.127 355 N C 1.504 176.873 175.510 -0.235 0.000 1.501 355 N CA 0.802 53.609 53.050 -0.404 0.000 1.119 355 N CB -0.345 37.699 38.487 -0.739 0.000 1.122 355 N HN 0.013 nan 8.380 nan 0.000 0.346 356 S N 0.237 115.815 115.700 -0.203 0.000 2.402 356 S HA -0.055 4.391 4.470 -0.041 0.000 0.233 356 S C 1.467 176.055 174.600 -0.021 0.000 1.030 356 S CA 1.638 59.809 58.200 -0.047 0.000 1.003 356 S CB -0.816 62.448 63.200 0.106 0.000 0.813 356 S HN 0.820 nan 8.310 nan 0.000 0.477 357 G N 1.221 109.997 108.800 -0.040 0.000 2.198 357 G HA2 -0.254 3.682 3.960 -0.041 0.000 0.260 357 G HA3 -0.254 3.682 3.960 -0.041 0.000 0.260 357 G C -0.036 174.882 174.900 0.031 0.000 1.025 357 G CA 0.222 45.321 45.100 -0.001 0.000 0.769 357 G HN 0.641 nan 8.290 nan 0.000 0.507 358 L N 0.444 121.692 121.223 0.041 0.000 2.706 358 L HA 0.050 4.365 4.340 -0.041 0.000 0.282 358 L C 1.822 178.738 176.870 0.075 0.000 1.219 358 L CA 0.413 55.275 54.840 0.038 0.000 0.935 358 L CB 0.074 42.148 42.059 0.025 0.000 1.204 358 L HN 0.457 nan 8.230 nan 0.000 0.491 359 I N 0.807 121.407 120.570 0.051 0.000 2.779 359 I HA -0.031 4.114 4.170 -0.041 0.000 0.285 359 I C 0.068 176.263 176.117 0.129 0.000 1.134 359 I CA -0.266 61.083 61.300 0.082 0.000 1.398 359 I CB 0.240 38.264 38.000 0.039 0.000 1.404 359 I HN 0.392 nan 8.210 nan 0.000 0.587 360 Y N 4.238 124.540 120.300 0.002 0.000 2.928 360 Y HA 0.374 4.900 4.550 -0.039 0.000 0.390 360 Y C -0.239 175.660 175.900 -0.001 0.000 1.101 360 Y CA -0.389 57.710 58.100 -0.001 0.000 1.777 360 Y CB -0.515 37.943 38.460 -0.004 0.000 1.720 360 Y HN 0.820 nan 8.280 nan 0.000 0.484 361 N N -0.185 118.467 118.700 -0.080 0.000 2.504 361 N HA 0.519 5.234 4.740 -0.041 0.000 0.268 361 N C 0.030 175.488 175.510 -0.085 0.000 1.184 361 N CA 0.283 53.285 53.050 -0.079 0.000 0.875 361 N CB 1.126 39.607 38.487 -0.010 0.000 1.630 361 N HN 0.456 nan 8.380 nan 0.000 0.486 362 G N 2.088 110.857 108.800 -0.051 0.000 2.575 362 G HA2 -0.346 3.590 3.960 -0.041 0.000 0.267 362 G HA3 -0.346 3.590 3.960 -0.041 0.000 0.267 362 G C 0.505 175.290 174.900 -0.193 0.000 1.264 362 G CA 0.539 45.616 45.100 -0.039 0.000 0.935 362 G HN 0.720 nan 8.290 nan 0.000 0.568 363 K N 1.359 121.440 120.400 -0.533 0.000 2.026 363 K HA -0.060 4.236 4.320 -0.041 0.000 0.208 363 K C -0.157 176.233 176.600 -0.350 0.000 1.048 363 K CA 1.931 57.650 56.287 -0.947 0.000 0.929 363 K CB -0.729 30.738 32.500 -1.722 0.000 0.713 363 K HN 0.345 nan 8.250 nan 0.000 0.439 364 P HA -0.161 nan 4.420 nan 0.000 0.216 364 P C 1.337 178.585 177.300 -0.088 0.000 1.150 364 P CA 1.669 64.668 63.100 -0.168 0.000 0.837 364 P CB -0.253 31.364 31.700 -0.137 0.000 0.786 365 G N -0.217 108.525 108.800 -0.098 0.000 2.402 365 G HA2 -0.178 3.757 3.960 -0.041 0.000 0.216 365 G HA3 -0.178 3.757 3.960 -0.041 0.000 0.216 365 G C 1.841 176.666 174.900 -0.124 0.000 1.162 365 G CA 0.861 45.869 45.100 -0.153 0.000 0.777 365 G HN 0.357 nan 8.290 nan 0.000 0.539 366 G N 0.855 109.665 108.800 0.016 0.000 2.440 366 G HA2 -0.176 3.759 3.960 -0.041 0.000 0.218 366 G HA3 -0.176 3.759 3.960 -0.041 0.000 0.218 366 G C 1.740 176.720 174.900 0.134 0.000 1.154 366 G CA 1.085 46.289 45.100 0.173 0.000 0.767 366 G HN 0.403 nan 8.290 nan 0.000 0.552 367 L N 1.165 122.458 121.223 0.116 0.000 2.093 367 L HA 0.007 4.322 4.340 -0.041 0.000 0.208 367 L C 2.312 179.144 176.870 -0.064 0.000 1.085 367 L CA 1.946 56.686 54.840 -0.166 0.000 0.755 367 L CB -0.683 41.096 42.059 -0.466 0.000 0.904 367 L HN 0.219 nan 8.230 nan 0.000 0.435 368 N N -0.171 118.542 118.700 0.021 0.000 2.043 368 N HA -0.235 4.481 4.740 -0.041 0.000 0.193 368 N C 1.746 177.403 175.510 0.245 0.000 1.037 368 N CA 1.656 54.814 53.050 0.180 0.000 0.851 368 N CB -0.063 38.581 38.487 0.262 0.000 1.027 368 N HN 0.383 nan 8.380 nan 0.000 0.422 369 E N 0.719 121.038 120.200 0.200 0.000 2.058 369 E HA -0.116 4.209 4.350 -0.041 0.000 0.194 369 E C 1.896 178.564 176.600 0.113 0.000 0.997 369 E CA 1.153 57.668 56.400 0.191 0.000 0.801 369 E CB -0.566 29.174 29.700 0.066 0.000 0.746 369 E HN 0.470 nan 8.360 nan 0.000 0.450 370 A N 0.682 123.563 122.820 0.102 0.000 1.902 370 A HA -0.191 4.105 4.320 -0.041 0.000 0.217 370 A C 2.130 179.750 177.584 0.059 0.000 1.181 370 A CA 1.406 53.499 52.037 0.092 0.000 0.623 370 A CB -0.901 18.161 19.000 0.102 0.000 0.818 370 A HN 0.310 nan 8.150 nan 0.000 0.443 371 F N 1.226 121.175 119.950 -0.003 0.000 2.126 371 F HA -0.178 4.324 4.527 -0.042 0.000 0.299 371 F C 2.552 178.330 175.800 -0.036 0.000 1.096 371 F CA 1.886 59.917 58.000 0.052 0.000 1.255 371 F CB -0.332 38.783 39.000 0.192 0.000 0.997 371 F HN 0.195 nan 8.300 nan 0.000 0.479 372 S N 0.078 115.670 115.700 -0.179 0.000 2.368 372 S HA -0.192 4.253 4.470 -0.041 0.000 0.225 372 S C 1.585 175.970 174.600 -0.358 0.000 1.030 372 S CA 1.409 59.285 58.200 -0.540 0.000 0.999 372 S CB -0.428 61.940 63.200 -1.387 0.000 0.844 372 S HN 0.448 nan 8.310 nan 0.000 0.459 373 D N 1.344 121.676 120.400 -0.113 0.000 2.144 373 D HA -0.042 4.573 4.640 -0.041 0.000 0.199 373 D C 1.869 178.084 176.300 -0.142 0.000 0.984 373 D CA 0.982 55.008 54.000 0.044 0.000 0.834 373 D CB -0.285 40.595 40.800 0.133 0.000 0.955 373 D HN 0.398 nan 8.370 nan 0.000 0.465 374 M N 0.502 119.892 119.600 -0.350 0.000 2.117 374 M HA -0.131 4.324 4.480 -0.041 0.000 0.262 374 M C 2.345 178.264 176.300 -0.635 0.000 1.065 374 M CA 1.477 56.343 55.300 -0.723 0.000 1.114 374 M CB -0.253 31.687 32.600 -1.101 0.000 1.361 374 M HN -0.036 nan 8.290 nan 0.000 0.408 375 A N 0.656 123.076 122.820 -0.667 0.000 1.933 375 A HA -0.055 4.241 4.320 -0.041 0.000 0.218 375 A C 2.362 179.606 177.584 -0.566 0.000 1.175 375 A CA 1.899 53.420 52.037 -0.860 0.000 0.628 375 A CB -1.510 17.159 19.000 -0.553 0.000 0.814 375 A HN 0.567 nan 8.150 nan 0.000 0.444 376 G N -0.424 108.187 108.800 -0.315 0.000 2.418 376 G HA2 -0.191 3.745 3.960 -0.041 0.000 0.217 376 G HA3 -0.191 3.745 3.960 -0.041 0.000 0.217 376 G C 1.385 176.163 174.900 -0.203 0.000 1.158 376 G CA 0.983 45.965 45.100 -0.196 0.000 0.771 376 G HN 0.484 nan 8.290 nan 0.000 0.545 377 E N 1.002 121.099 120.200 -0.171 0.000 2.072 377 E HA -0.041 4.284 4.350 -0.041 0.000 0.191 377 E C 2.927 179.464 176.600 -0.105 0.000 0.985 377 E CA 0.988 57.308 56.400 -0.132 0.000 0.801 377 E CB -0.660 29.024 29.700 -0.027 0.000 0.750 377 E HN 0.356 nan 8.360 nan 0.000 0.452 378 A N 1.649 124.346 122.820 -0.206 0.000 1.908 378 A HA -0.117 4.178 4.320 -0.041 0.000 0.218 378 A C 2.433 179.915 177.584 -0.169 0.000 1.181 378 A CA 2.147 54.082 52.037 -0.169 0.000 0.627 378 A CB -0.579 17.930 19.000 -0.817 0.000 0.818 378 A HN 0.269 nan 8.150 nan 0.000 0.445 379 A N -0.286 122.336 122.820 -0.329 0.000 1.902 379 A HA -0.162 4.133 4.320 -0.041 0.000 0.217 379 A C 1.915 179.448 177.584 -0.085 0.000 1.181 379 A CA 1.652 53.538 52.037 -0.250 0.000 0.623 379 A CB -0.515 18.324 19.000 -0.269 0.000 0.818 379 A HN 0.638 nan 8.150 nan 0.000 0.443 380 E N -1.435 118.710 120.200 -0.091 0.000 2.051 380 E HA -0.179 4.146 4.350 -0.041 0.000 0.192 380 E C 1.759 178.373 176.600 0.023 0.000 0.991 380 E CA 1.321 57.684 56.400 -0.062 0.000 0.799 380 E CB -0.274 29.368 29.700 -0.097 0.000 0.748 380 E HN 0.676 nan 8.360 nan 0.000 0.449 381 F N 0.351 120.279 119.950 -0.038 0.000 2.134 381 F HA -0.250 4.255 4.527 -0.037 0.000 0.299 381 F C 2.226 178.113 175.800 0.145 0.000 1.097 381 F CA 1.540 59.575 58.000 0.059 0.000 1.264 381 F CB -0.300 38.781 39.000 0.136 0.000 1.001 381 F HN 0.044 nan 8.300 nan 0.000 0.479 382 Y N -0.033 120.355 120.300 0.147 0.000 2.128 382 Y HA -0.318 4.207 4.550 -0.042 0.000 0.284 382 Y C 2.584 178.422 175.900 -0.104 0.000 1.154 382 Y CA 2.292 60.363 58.100 -0.048 0.000 1.149 382 Y CB -0.331 37.785 38.460 -0.573 0.000 0.976 382 Y HN 0.174 nan 8.280 nan 0.000 0.505 383 M N 0.105 119.619 119.600 -0.143 0.000 2.193 383 M HA -0.059 4.397 4.480 -0.041 0.000 0.265 383 M C 1.938 178.151 176.300 -0.144 0.000 1.071 383 M CA 2.310 57.510 55.300 -0.167 0.000 1.140 383 M CB 0.029 32.632 32.600 0.005 0.000 1.369 383 M HN 0.236 nan 8.290 nan 0.000 0.423 384 K N -0.900 119.421 120.400 -0.133 0.000 2.440 384 K HA 0.402 4.698 4.320 -0.041 0.000 0.207 384 K C 1.044 177.515 176.600 -0.214 0.000 1.112 384 K CA 0.698 56.917 56.287 -0.114 0.000 1.036 384 K CB -0.130 32.345 32.500 -0.043 0.000 0.935 384 K HN 0.658 nan 8.250 nan 0.000 0.564 385 G N 0.458 109.018 108.800 -0.400 0.000 2.162 385 G HA2 -0.199 3.737 3.960 -0.041 0.000 0.260 385 G HA3 -0.199 3.737 3.960 -0.041 0.000 0.260 385 G C 0.289 174.831 174.900 -0.598 0.000 0.976 385 G CA 1.306 45.999 45.100 -0.677 0.000 0.655 385 G HN 1.812 nan 8.290 nan 0.000 0.533 386 S N -1.184 114.345 115.700 -0.284 0.000 2.596 386 S HA 0.778 5.223 4.470 -0.041 0.000 0.270 386 S C -0.896 173.709 174.600 0.008 0.000 1.155 386 S CA 0.102 58.286 58.200 -0.026 0.000 0.827 386 S CB 2.165 65.349 63.200 -0.027 0.000 1.130 386 S HN 1.714 nan 8.310 nan 0.000 0.467 387 N N -1.151 117.521 118.700 -0.047 0.000 2.825 387 N HA 0.593 5.309 4.740 -0.041 0.000 0.253 387 N C -0.879 174.404 175.510 -0.378 0.000 1.426 387 N CA -0.659 52.256 53.050 -0.227 0.000 0.851 387 N CB 1.176 39.467 38.487 -0.325 0.000 1.470 387 N HN 0.541 nan 8.380 nan 0.000 0.517 388 D N -1.388 118.809 120.400 -0.338 0.000 2.441 388 D HA 0.062 4.678 4.640 -0.041 0.000 0.210 388 D C -0.397 175.893 176.300 -0.017 0.000 1.102 388 D CA -0.246 53.662 54.000 -0.152 0.000 0.840 388 D CB -0.544 40.244 40.800 -0.021 0.000 0.990 388 D HN 0.805 nan 8.370 nan 0.000 0.505 389 W N 0.195 121.570 121.300 0.125 0.000 2.869 389 W HA -0.209 4.444 4.660 -0.011 0.000 0.285 389 W C -0.620 175.926 176.519 0.044 0.000 1.098 389 W CA -0.285 57.135 57.345 0.125 0.000 0.571 389 W CB -2.084 27.468 29.460 0.153 0.000 2.131 389 W HN 0.012 nan 8.180 nan 0.000 1.367 390 L N 0.781 122.078 121.223 0.122 0.000 2.305 390 L HA 0.567 4.883 4.340 -0.041 0.000 0.284 390 L C 0.513 177.345 176.870 -0.063 0.000 1.013 390 L CA -1.240 53.584 54.840 -0.027 0.000 0.819 390 L CB 1.180 43.212 42.059 -0.045 0.000 1.227 390 L HN -0.326 nan 8.230 nan 0.000 0.417 391 V N 2.671 122.517 119.914 -0.114 0.000 2.408 391 V HA 0.334 4.429 4.120 -0.041 0.000 0.267 391 V C 1.096 177.144 176.094 -0.077 0.000 1.047 391 V CA 0.455 62.718 62.300 -0.063 0.000 0.937 391 V CB 0.709 32.520 31.823 -0.019 0.000 0.999 391 V HN 1.100 nan 8.190 nan 0.000 0.472 392 G N 4.188 112.975 108.800 -0.022 0.000 2.160 392 G HA2 -0.335 3.600 3.960 -0.041 0.000 0.251 392 G HA3 -0.335 3.600 3.960 -0.041 0.000 0.251 392 G C 1.061 176.033 174.900 0.120 0.000 1.008 392 G CA 0.680 45.813 45.100 0.054 0.000 0.724 392 G HN 0.810 nan 8.290 nan 0.000 0.514 393 K N -0.032 120.395 120.400 0.045 0.000 2.074 393 K HA -0.189 4.107 4.320 -0.041 0.000 0.209 393 K C 1.809 178.527 176.600 0.195 0.000 1.048 393 K CA 1.929 58.274 56.287 0.098 0.000 0.926 393 K CB -0.177 32.353 32.500 0.050 0.000 0.713 393 K HN 0.344 nan 8.250 nan 0.000 0.444 394 D N 0.429 120.914 120.400 0.142 0.000 2.264 394 D HA -0.116 4.500 4.640 -0.041 0.000 0.208 394 D C 1.472 177.902 176.300 0.217 0.000 0.966 394 D CA 1.143 55.230 54.000 0.145 0.000 0.864 394 D CB 0.038 40.893 40.800 0.092 0.000 0.933 394 D HN 0.517 nan 8.370 nan 0.000 0.499 395 I N -3.853 116.909 120.570 0.321 0.000 4.081 395 I HA 0.257 4.403 4.170 -0.041 0.000 0.333 395 I C -0.118 176.392 176.117 0.656 0.000 1.413 395 I CA -0.814 60.770 61.300 0.473 0.000 1.110 395 I CB -0.344 37.848 38.000 0.320 0.000 1.082 395 I HN -0.298 nan 8.210 nan 0.000 0.402 396 F N 3.604 123.790 119.950 0.394 0.000 2.391 396 F HA 0.507 5.012 4.527 -0.037 0.000 0.359 396 F C 0.673 176.564 175.800 0.150 0.000 1.122 396 F CA -0.603 57.550 58.000 0.254 0.000 1.120 396 F CB 0.652 39.756 39.000 0.173 0.000 1.142 396 F HN -0.105 nan 8.300 nan 0.000 0.483 397 K N 5.097 125.217 120.400 -0.466 0.000 2.401 397 K HA 0.443 4.739 4.320 -0.041 0.000 0.278 397 K C 0.630 177.071 176.600 -0.264 0.000 1.018 397 K CA 0.612 56.650 56.287 -0.416 0.000 0.981 397 K CB 0.303 32.410 32.500 -0.654 0.000 0.933 397 K HN 1.017 nan 8.250 nan 0.000 0.477 398 G N 2.562 111.353 108.800 -0.015 0.000 2.584 398 G HA2 -0.294 3.642 3.960 -0.041 0.000 0.229 398 G HA3 -0.294 3.642 3.960 -0.041 0.000 0.229 398 G C -0.606 174.405 174.900 0.185 0.000 1.320 398 G CA -0.489 44.643 45.100 0.053 0.000 0.891 398 G HN 0.807 nan 8.290 nan 0.000 0.573 399 N N 1.186 119.999 118.700 0.188 0.000 2.430 399 N HA 0.502 5.217 4.740 -0.041 0.000 0.265 399 N C 0.611 176.320 175.510 0.333 0.000 1.100 399 N CA 0.983 54.164 53.050 0.219 0.000 0.961 399 N CB 0.413 38.990 38.487 0.150 0.000 1.075 399 N HN 2.036 nan 8.380 nan 0.000 0.478 400 G N 1.608 110.602 108.800 0.323 0.000 2.318 400 G HA2 0.332 4.267 3.960 -0.041 0.000 0.367 400 G HA3 0.332 4.267 3.960 -0.041 0.000 0.367 400 G C -1.691 173.208 174.900 -0.002 0.000 1.260 400 G CA -0.289 44.976 45.100 0.274 0.000 1.055 400 G HN 0.898 nan 8.290 nan 0.000 0.484 401 A N -2.058 120.358 122.820 -0.674 0.000 2.588 401 A HA 0.874 5.170 4.320 -0.041 0.000 0.290 401 A C 0.773 177.486 177.584 -1.453 0.000 1.136 401 A CA 0.518 51.982 52.037 -0.954 0.000 0.681 401 A CB 1.080 19.688 19.000 -0.655 0.000 1.282 401 A HN 2.189 nan 8.150 nan 0.000 0.421 402 L N -0.192 120.581 121.223 -0.749 0.000 2.027 402 L HA 0.231 4.547 4.340 -0.041 0.000 0.206 402 L C 0.885 177.584 176.870 -0.284 0.000 1.074 402 L CA 1.912 56.547 54.840 -0.343 0.000 0.745 402 L CB -0.355 41.768 42.059 0.107 0.000 0.898 402 L HN 0.674 nan 8.230 nan 0.000 0.433 403 R N -2.380 117.908 120.500 -0.354 0.000 2.808 403 R HA 0.397 4.713 4.340 -0.041 0.000 0.272 403 R C -1.672 174.367 176.300 -0.436 0.000 0.995 403 R CA -0.644 55.328 56.100 -0.214 0.000 0.917 403 R CB 1.408 31.726 30.300 0.031 0.000 1.217 403 R HN -0.096 nan 8.270 nan 0.000 0.471 404 Y N 1.607 121.916 120.300 0.015 0.000 2.555 404 Y HA 0.251 4.776 4.550 -0.043 0.000 0.326 404 Y C 1.084 176.991 175.900 0.011 0.000 0.984 404 Y CA -0.540 57.566 58.100 0.010 0.000 1.298 404 Y CB 1.335 39.776 38.460 -0.031 0.000 1.094 404 Y HN 0.449 nan 8.280 nan 0.000 0.500 405 M N 0.802 120.500 119.600 0.163 0.000 2.296 405 M HA -0.161 4.294 4.480 -0.041 0.000 0.265 405 M C 1.522 177.756 176.300 -0.110 0.000 1.064 405 M CA 1.250 56.627 55.300 0.127 0.000 1.109 405 M CB -0.082 32.710 32.600 0.320 0.000 1.396 405 M HN 0.625 nan 8.290 nan 0.000 0.430 406 N N -0.335 118.224 118.700 -0.234 0.000 2.467 406 N HA -0.078 4.638 4.740 -0.041 0.000 0.184 406 N C -0.111 175.127 175.510 -0.453 0.000 1.106 406 N CA 0.708 53.282 53.050 -0.795 0.000 0.892 406 N CB -0.118 37.814 38.487 -0.925 0.000 0.969 406 N HN 0.252 nan 8.380 nan 0.000 0.454 407 N N -0.737 117.853 118.700 -0.184 0.000 2.926 407 N HA 0.233 4.948 4.740 -0.041 0.000 0.201 407 N C -2.521 172.974 175.510 -0.025 0.000 1.419 407 N CA -0.872 52.108 53.050 -0.117 0.000 0.838 407 N CB 0.706 39.114 38.487 -0.131 0.000 1.534 407 N HN -0.219 nan 8.380 nan 0.000 0.569 408 P HA -0.099 nan 4.420 nan 0.000 0.216 408 P C 1.155 178.494 177.300 0.064 0.000 1.150 408 P CA 1.350 64.496 63.100 0.076 0.000 0.843 408 P CB 0.305 32.037 31.700 0.054 0.000 0.787 409 T N -1.097 113.458 114.554 0.002 0.000 3.098 409 T HA -0.150 4.175 4.350 -0.041 0.000 0.266 409 T C 1.731 176.392 174.700 -0.064 0.000 1.145 409 T CA 0.704 62.793 62.100 -0.018 0.000 1.092 409 T CB -0.586 68.265 68.868 -0.027 0.000 0.908 409 T HN 0.242 nan 8.240 nan 0.000 0.526 410 Q N 1.238 120.961 119.800 -0.129 0.000 2.226 410 Q HA -0.164 4.152 4.340 -0.041 0.000 0.204 410 Q C 1.561 177.400 176.000 -0.268 0.000 0.975 410 Q CA 1.639 57.246 55.803 -0.326 0.000 0.866 410 Q CB -0.009 28.304 28.738 -0.708 0.000 0.915 410 Q HN 0.598 nan 8.270 nan 0.000 0.440 411 D N -1.726 118.673 120.400 -0.003 0.000 2.363 411 D HA 0.020 4.635 4.640 -0.041 0.000 0.226 411 D C 1.081 177.398 176.300 0.029 0.000 1.020 411 D CA 0.867 54.947 54.000 0.134 0.000 0.892 411 D CB -0.258 40.701 40.800 0.265 0.000 0.900 411 D HN 0.378 nan 8.370 nan 0.000 0.531 412 G N 0.414 109.196 108.800 -0.030 0.000 2.168 412 G HA2 -0.397 3.538 3.960 -0.041 0.000 0.263 412 G HA3 -0.397 3.538 3.960 -0.041 0.000 0.263 412 G C 1.185 176.021 174.900 -0.107 0.000 0.977 412 G CA 0.662 45.730 45.100 -0.053 0.000 0.659 412 G HN 0.485 nan 8.290 nan 0.000 0.533 413 R N -0.650 119.755 120.500 -0.160 0.000 2.663 413 R HA 0.307 4.622 4.340 -0.041 0.000 0.199 413 R C 1.241 177.361 176.300 -0.301 0.000 0.870 413 R CA 0.669 56.532 56.100 -0.396 0.000 1.040 413 R CB -0.069 29.678 30.300 -0.922 0.000 1.524 413 R HN 0.240 nan 8.270 nan 0.000 0.643 414 S N 1.508 117.163 115.700 -0.076 0.000 2.614 414 S HA 0.443 4.889 4.470 -0.041 0.000 0.265 414 S C 0.338 174.984 174.600 0.076 0.000 1.303 414 S CA -0.587 57.677 58.200 0.107 0.000 1.000 414 S CB 0.637 63.955 63.200 0.198 0.000 0.935 414 S HN 0.277 nan 8.310 nan 0.000 0.551 415 I N -0.943 119.694 120.570 0.112 0.000 2.863 415 I HA 0.655 4.800 4.170 -0.041 0.000 0.311 415 I C -0.247 175.901 176.117 0.052 0.000 1.026 415 I CA -0.868 60.484 61.300 0.086 0.000 1.077 415 I CB 1.653 39.731 38.000 0.131 0.000 1.262 415 I HN 0.557 nan 8.210 nan 0.000 0.461 416 D N 0.403 120.817 120.400 0.023 0.000 2.556 416 D HA 0.199 4.814 4.640 -0.041 0.000 0.237 416 D C -0.520 175.756 176.300 -0.040 0.000 1.296 416 D CA -0.105 53.881 54.000 -0.024 0.000 0.807 416 D CB 0.028 40.807 40.800 -0.034 0.000 1.084 416 D HN 0.585 nan 8.370 nan 0.000 0.510 417 N N 0.882 119.585 118.700 0.005 0.000 2.324 417 N HA 0.037 4.753 4.740 -0.041 0.000 0.285 417 N C 0.302 175.876 175.510 0.108 0.000 1.076 417 N CA -0.216 52.843 53.050 0.016 0.000 0.864 417 N CB 2.319 40.820 38.487 0.024 0.000 1.632 417 N HN -0.023 nan 8.380 nan 0.000 0.478 418 Q N 1.408 121.287 119.800 0.131 0.000 2.197 418 Q HA -0.170 4.146 4.340 -0.041 0.000 0.207 418 Q C 1.369 177.545 176.000 0.293 0.000 0.984 418 Q CA 2.466 58.471 55.803 0.336 0.000 0.869 418 Q CB 0.070 29.003 28.738 0.324 0.000 0.906 418 Q HN 0.707 nan 8.270 nan 0.000 0.426 419 S N -0.207 115.601 115.700 0.179 0.000 2.440 419 S HA -0.101 4.344 4.470 -0.041 0.000 0.238 419 S C 1.233 175.937 174.600 0.172 0.000 1.010 419 S CA 1.167 59.457 58.200 0.150 0.000 0.972 419 S CB -0.130 63.127 63.200 0.095 0.000 0.774 419 S HN 0.432 nan 8.310 nan 0.000 0.501 420 N N 0.050 118.869 118.700 0.197 0.000 2.280 420 N HA 0.167 4.883 4.740 -0.041 0.000 0.192 420 N C -0.240 175.414 175.510 0.241 0.000 1.109 420 N CA -0.126 53.041 53.050 0.194 0.000 0.855 420 N CB -0.054 38.521 38.487 0.147 0.000 0.974 420 N HN 0.617 nan 8.380 nan 0.000 0.482 421 Y N 2.022 122.422 120.300 0.167 0.000 2.497 421 Y HA 0.113 4.637 4.550 -0.043 0.000 0.334 421 Y C -0.399 175.556 175.900 0.091 0.000 1.199 421 Y CA -0.441 57.713 58.100 0.091 0.000 1.425 421 Y CB 0.218 38.736 38.460 0.098 0.000 1.291 421 Y HN 0.065 nan 8.280 nan 0.000 0.562 422 Y N 0.771 120.543 120.300 -0.880 0.000 2.553 422 Y HA 0.623 5.149 4.550 -0.041 0.000 0.347 422 Y C -0.605 174.676 175.900 -1.032 0.000 1.019 422 Y CA -1.803 55.886 58.100 -0.686 0.000 1.032 422 Y CB 0.540 38.831 38.460 -0.283 0.000 1.284 422 Y HN 0.472 nan 8.280 nan 0.000 0.466 423 S N 1.453 116.990 115.700 -0.272 0.000 2.537 423 S HA 0.402 4.847 4.470 -0.041 0.000 0.286 423 S C 1.103 175.696 174.600 -0.012 0.000 1.299 423 S CA 0.885 59.019 58.200 -0.110 0.000 1.067 423 S CB 0.249 63.478 63.200 0.048 0.000 0.864 423 S HN 1.669 nan 8.310 nan 0.000 0.494 424 G N 2.807 111.585 108.800 -0.038 0.000 2.234 424 G HA2 -0.263 3.673 3.960 -0.041 0.000 0.235 424 G HA3 -0.263 3.673 3.960 -0.041 0.000 0.235 424 G C 0.181 175.064 174.900 -0.029 0.000 0.997 424 G CA 0.054 45.170 45.100 0.028 0.000 0.623 424 G HN 0.667 nan 8.290 nan 0.000 0.514 425 M N 2.381 121.777 119.600 -0.340 0.000 2.251 425 M HA 0.216 4.672 4.480 -0.041 0.000 0.343 425 M C 0.336 176.577 176.300 -0.099 0.000 1.245 425 M CA 0.144 55.184 55.300 -0.433 0.000 1.061 425 M CB 0.307 32.377 32.600 -0.883 0.000 1.723 425 M HN 0.298 nan 8.290 nan 0.000 0.449 426 D N 3.635 124.042 120.400 0.013 0.000 2.493 426 D HA -0.018 4.598 4.640 -0.041 0.000 0.240 426 D C 1.258 177.503 176.300 -0.091 0.000 1.142 426 D CA 0.012 53.985 54.000 -0.045 0.000 0.872 426 D CB 1.016 41.724 40.800 -0.153 0.000 1.173 426 D HN 0.636 nan 8.370 nan 0.000 0.467 427 V N 2.770 122.576 119.914 -0.180 0.000 2.568 427 V HA -0.237 3.859 4.120 -0.041 0.000 0.253 427 V C 1.480 177.423 176.094 -0.251 0.000 1.072 427 V CA 1.478 63.622 62.300 -0.261 0.000 1.084 427 V CB -1.086 30.373 31.823 -0.607 0.000 0.676 427 V HN 0.542 nan 8.190 nan 0.000 0.469 428 H N -1.300 117.654 119.070 -0.194 0.000 2.555 428 H HA 0.182 4.714 4.556 -0.041 0.000 0.269 428 H C 1.642 176.939 175.328 -0.052 0.000 0.988 428 H CA 1.671 57.633 56.048 -0.145 0.000 1.178 428 H CB -0.320 29.303 29.762 -0.231 0.000 1.373 428 H HN 0.619 nan 8.280 nan 0.000 0.588 429 Y N -1.201 119.209 120.300 0.184 0.000 2.559 429 Y HA -0.008 4.517 4.550 -0.042 0.000 0.279 429 Y C 2.480 178.459 175.900 0.133 0.000 1.117 429 Y CA 0.159 58.342 58.100 0.139 0.000 1.263 429 Y CB 0.358 38.880 38.460 0.104 0.000 1.230 429 Y HN 0.181 nan 8.280 nan 0.000 0.528 430 S N 0.112 115.990 115.700 0.297 0.000 2.481 430 S HA -0.164 4.281 4.470 -0.041 0.000 0.231 430 S C 1.881 176.641 174.600 0.266 0.000 0.996 430 S CA 0.903 59.334 58.200 0.386 0.000 0.942 430 S CB -0.786 62.765 63.200 0.584 0.000 0.768 430 S HN 0.441 nan 8.310 nan 0.000 0.520 431 S N 1.551 117.361 115.700 0.185 0.000 2.465 431 S HA 0.005 4.451 4.470 -0.041 0.000 0.241 431 S C 1.970 176.608 174.600 0.063 0.000 1.000 431 S CA 0.883 59.148 58.200 0.109 0.000 0.964 431 S CB -1.414 61.860 63.200 0.123 0.000 0.763 431 S HN 0.665 nan 8.310 nan 0.000 0.512 432 G N 1.451 110.304 108.800 0.088 0.000 2.462 432 G HA2 -0.117 3.818 3.960 -0.041 0.000 0.220 432 G HA3 -0.117 3.818 3.960 -0.041 0.000 0.220 432 G C 1.335 176.205 174.900 -0.051 0.000 1.121 432 G CA 0.936 46.068 45.100 0.053 0.000 0.758 432 G HN 0.498 nan 8.290 nan 0.000 0.559 433 V N -0.356 119.454 119.914 -0.174 0.000 2.237 433 V HA -0.204 3.891 4.120 -0.041 0.000 0.245 433 V C 2.313 178.173 176.094 -0.390 0.000 1.046 433 V CA 1.645 63.726 62.300 -0.366 0.000 1.007 433 V CB -0.759 30.606 31.823 -0.763 0.000 0.638 433 V HN 0.408 nan 8.190 nan 0.000 0.445 434 Y N 0.741 120.771 120.300 -0.451 0.000 2.352 434 Y HA -0.126 4.410 4.550 -0.024 0.000 0.292 434 Y C 2.537 178.410 175.900 -0.045 0.000 1.136 434 Y CA 1.420 59.364 58.100 -0.259 0.000 1.227 434 Y CB -0.317 37.971 38.460 -0.286 0.000 0.991 434 Y HN 0.302 nan 8.280 nan 0.000 0.545 435 N N 0.172 118.928 118.700 0.092 0.000 2.084 435 N HA -0.178 4.538 4.740 -0.041 0.000 0.190 435 N C 1.820 177.412 175.510 0.136 0.000 1.030 435 N CA 1.351 54.494 53.050 0.154 0.000 0.849 435 N CB -0.295 38.272 38.487 0.133 0.000 1.012 435 N HN 0.126 nan 8.380 nan 0.000 0.423 436 K N 0.999 121.407 120.400 0.013 0.000 2.103 436 K HA 0.163 4.458 4.320 -0.041 0.000 0.204 436 K C 1.708 178.282 176.600 -0.044 0.000 1.052 436 K CA 1.000 57.269 56.287 -0.029 0.000 0.945 436 K CB -0.519 31.931 32.500 -0.084 0.000 0.722 436 K HN 0.110 nan 8.250 nan 0.000 0.443 437 A N 0.038 122.782 122.820 -0.125 0.000 1.908 437 A HA -0.145 4.151 4.320 -0.041 0.000 0.218 437 A C 2.160 179.690 177.584 -0.089 0.000 1.181 437 A CA 1.579 53.499 52.037 -0.195 0.000 0.627 437 A CB -0.915 17.832 19.000 -0.422 0.000 0.818 437 A HN 0.451 nan 8.150 nan 0.000 0.445 438 F N -0.809 119.089 119.950 -0.086 0.000 2.102 438 F HA -0.197 4.306 4.527 -0.040 0.000 0.298 438 F C 2.147 177.852 175.800 -0.159 0.000 1.105 438 F CA 1.835 59.824 58.000 -0.018 0.000 1.239 438 F CB -0.709 38.379 39.000 0.145 0.000 0.991 438 F HN 0.406 nan 8.300 nan 0.000 0.474 439 Y N 1.377 121.448 120.300 -0.383 0.000 2.128 439 Y HA -0.335 4.175 4.550 -0.067 0.000 0.284 439 Y C 2.339 177.816 175.900 -0.705 0.000 1.154 439 Y CA 2.249 59.779 58.100 -0.950 0.000 1.149 439 Y CB -0.801 37.167 38.460 -0.819 0.000 0.976 439 Y HN 0.057 nan 8.280 nan 0.000 0.505 440 N N 0.551 118.980 118.700 -0.453 0.000 2.069 440 N HA -0.207 4.508 4.740 -0.041 0.000 0.191 440 N C 1.801 176.976 175.510 -0.559 0.000 1.031 440 N CA 1.606 54.380 53.050 -0.459 0.000 0.852 440 N CB -0.848 37.482 38.487 -0.262 0.000 1.018 440 N HN 0.414 nan 8.380 nan 0.000 0.423 441 L N 1.135 122.019 121.223 -0.565 0.000 1.994 441 L HA -0.012 4.303 4.340 -0.041 0.000 0.208 441 L C 2.058 178.511 176.870 -0.695 0.000 1.071 441 L CA 1.741 56.149 54.840 -0.720 0.000 0.745 441 L CB -1.171 40.487 42.059 -0.669 0.000 0.892 441 L HN 0.163 nan 8.230 nan 0.000 0.431 442 A N -1.710 120.719 122.820 -0.651 0.000 2.070 442 A HA -0.185 4.111 4.320 -0.041 0.000 0.220 442 A C 2.074 179.485 177.584 -0.289 0.000 1.159 442 A CA 2.056 53.839 52.037 -0.423 0.000 0.656 442 A CB -1.092 17.680 19.000 -0.380 0.000 0.800 442 A HN 0.631 nan 8.150 nan 0.000 0.453 443 T N -3.899 110.370 114.554 -0.476 0.000 3.054 443 T HA 0.200 4.526 4.350 -0.041 0.000 0.255 443 T C 0.433 174.958 174.700 -0.293 0.000 1.035 443 T CA 0.412 62.265 62.100 -0.413 0.000 0.941 443 T CB -0.346 68.007 68.868 -0.858 0.000 1.026 443 T HN 0.162 nan 8.240 nan 0.000 0.533 444 T N 4.592 118.974 114.554 -0.287 0.000 2.907 444 T HA 0.378 4.704 4.350 -0.041 0.000 0.298 444 T C -2.641 172.072 174.700 0.022 0.000 1.017 444 T CA -1.041 60.957 62.100 -0.169 0.000 1.118 444 T CB 0.905 69.620 68.868 -0.256 0.000 0.948 444 T HN 0.098 nan 8.240 nan 0.000 0.531 445 P HA 0.193 nan 4.420 nan 0.000 0.262 445 P C 1.045 178.412 177.300 0.111 0.000 1.182 445 P CA 0.955 64.084 63.100 0.047 0.000 0.761 445 P CB 0.189 31.900 31.700 0.018 0.000 0.795 446 G N 0.341 109.162 108.800 0.034 0.000 2.175 446 G HA2 -0.205 3.731 3.960 -0.041 0.000 0.244 446 G HA3 -0.205 3.731 3.960 -0.041 0.000 0.244 446 G C -0.444 174.301 174.900 -0.258 0.000 0.982 446 G CA -0.610 44.438 45.100 -0.088 0.000 0.641 446 G HN 0.390 nan 8.290 nan 0.000 0.527 447 W N 1.139 122.318 121.300 -0.202 0.000 2.671 447 W HA 0.653 5.299 4.660 -0.023 0.000 0.360 447 W C 0.175 176.547 176.519 -0.245 0.000 1.128 447 W CA 0.294 57.478 57.345 -0.269 0.000 1.184 447 W CB 1.323 30.612 29.460 -0.284 0.000 1.415 447 W HN 0.347 nan 8.180 nan 0.000 0.604 448 D N -2.570 117.803 120.400 -0.044 0.000 2.677 448 D HA 0.283 4.898 4.640 -0.041 0.000 0.298 448 D C 0.379 176.472 176.300 -0.345 0.000 1.250 448 D CA -0.660 53.215 54.000 -0.208 0.000 0.888 448 D CB 0.454 41.099 40.800 -0.260 0.000 1.397 448 D HN 0.169 nan 8.370 nan 0.000 0.461 449 T N -0.688 113.485 114.554 -0.634 0.000 2.759 449 T HA -0.226 4.099 4.350 -0.041 0.000 0.269 449 T C 1.562 176.082 174.700 -0.301 0.000 1.042 449 T CA 2.098 63.915 62.100 -0.471 0.000 1.140 449 T CB -0.269 68.275 68.868 -0.540 0.000 0.864 449 T HN 0.544 nan 8.240 nan 0.000 0.455 450 Q N 0.890 120.303 119.800 -0.645 0.000 2.020 450 Q HA -0.135 4.181 4.340 -0.041 0.000 0.202 450 Q C 2.254 178.050 176.000 -0.339 0.000 0.982 450 Q CA 1.403 56.869 55.803 -0.563 0.000 0.838 450 Q CB -0.040 28.260 28.738 -0.729 0.000 0.899 450 Q HN 0.427 nan 8.270 nan 0.000 0.423 451 K N -0.101 120.130 120.400 -0.282 0.000 2.026 451 K HA -0.127 4.169 4.320 -0.041 0.000 0.208 451 K C 2.126 178.807 176.600 0.134 0.000 1.048 451 K CA 1.114 57.285 56.287 -0.194 0.000 0.929 451 K CB -0.198 32.024 32.500 -0.464 0.000 0.713 451 K HN 0.280 nan 8.250 nan 0.000 0.439 452 A N 1.035 123.982 122.820 0.211 0.000 1.902 452 A HA -0.186 4.110 4.320 -0.041 0.000 0.217 452 A C 1.996 179.877 177.584 0.495 0.000 1.181 452 A CA 1.231 53.425 52.037 0.263 0.000 0.623 452 A CB -0.689 18.180 19.000 -0.218 0.000 0.818 452 A HN 0.334 nan 8.150 nan 0.000 0.443 453 F N 0.598 120.793 119.950 0.408 0.000 2.134 453 F HA -0.128 4.373 4.527 -0.044 0.000 0.299 453 F C 1.965 177.898 175.800 0.221 0.000 1.097 453 F CA 1.530 59.751 58.000 0.369 0.000 1.264 453 F CB -0.248 38.923 39.000 0.285 0.000 1.001 453 F HN 0.177 nan 8.300 nan 0.000 0.479 454 I N -0.060 120.561 120.570 0.086 0.000 2.226 454 I HA -0.272 3.874 4.170 -0.041 0.000 0.245 454 I C 2.502 178.618 176.117 -0.002 0.000 1.100 454 I CA 1.415 62.704 61.300 -0.019 0.000 1.374 454 I CB -0.678 37.328 38.000 0.010 0.000 1.057 454 I HN 0.194 nan 8.210 nan 0.000 0.413 455 V N -1.346 118.650 119.914 0.137 0.000 2.343 455 V HA -0.269 3.827 4.120 -0.041 0.000 0.247 455 V C 2.434 178.566 176.094 0.063 0.000 1.051 455 V CA 1.499 63.900 62.300 0.169 0.000 1.036 455 V CB -0.661 31.370 31.823 0.346 0.000 0.654 455 V HN 0.283 nan 8.190 nan 0.000 0.451 456 M N 0.936 120.584 119.600 0.079 0.000 2.086 456 M HA -0.029 4.427 4.480 -0.041 0.000 0.261 456 M C 2.589 178.788 176.300 -0.169 0.000 1.067 456 M CA 2.442 57.780 55.300 0.064 0.000 1.116 456 M CB -1.531 31.236 32.600 0.278 0.000 1.348 456 M HN 0.569 nan 8.290 nan 0.000 0.407 457 A N -0.066 122.605 122.820 -0.248 0.000 1.902 457 A HA -0.205 4.091 4.320 -0.041 0.000 0.217 457 A C 2.347 179.835 177.584 -0.160 0.000 1.181 457 A CA 1.947 53.864 52.037 -0.199 0.000 0.623 457 A CB -0.773 17.967 19.000 -0.433 0.000 0.818 457 A HN 0.492 nan 8.150 nan 0.000 0.443 458 R N -0.412 120.001 120.500 -0.145 0.000 2.081 458 R HA -0.098 4.217 4.340 -0.041 0.000 0.235 458 R C 2.299 178.474 176.300 -0.208 0.000 1.131 458 R CA 1.416 57.450 56.100 -0.111 0.000 0.960 458 R CB -0.414 29.872 30.300 -0.023 0.000 0.856 458 R HN 0.440 nan 8.270 nan 0.000 0.436 459 A N 1.350 123.980 122.820 -0.318 0.000 1.908 459 A HA -0.233 4.062 4.320 -0.041 0.000 0.218 459 A C 1.984 178.893 177.584 -1.124 0.000 1.181 459 A CA 1.719 53.391 52.037 -0.609 0.000 0.627 459 A CB -0.856 17.643 19.000 -0.835 0.000 0.818 459 A HN 0.450 nan 8.150 nan 0.000 0.445 460 N N -0.214 117.748 118.700 -1.231 0.000 2.104 460 N HA -0.183 4.533 4.740 -0.041 0.000 0.190 460 N C 1.902 177.143 175.510 -0.448 0.000 1.024 460 N CA 1.936 54.487 53.050 -0.831 0.000 0.853 460 N CB -0.325 37.713 38.487 -0.748 0.000 1.008 460 N HN 0.691 nan 8.380 nan 0.000 0.424 461 Q N -0.942 118.637 119.800 -0.368 0.000 2.083 461 Q HA -0.025 4.290 4.340 -0.041 0.000 0.198 461 Q C 1.278 177.091 176.000 -0.311 0.000 0.969 461 Q CA 0.982 56.607 55.803 -0.297 0.000 0.838 461 Q CB 0.223 28.855 28.738 -0.176 0.000 0.900 461 Q HN 0.252 nan 8.270 nan 0.000 0.436 462 L N -2.595 118.385 121.223 -0.405 0.000 2.577 462 L HA 0.085 4.401 4.340 -0.041 0.000 0.225 462 L C 0.983 177.466 176.870 -0.645 0.000 1.053 462 L CA 0.951 55.431 54.840 -0.599 0.000 0.866 462 L CB 0.168 41.672 42.059 -0.926 0.000 1.132 462 L HN 0.106 nan 8.230 nan 0.000 0.486 463 Y N -2.982 117.217 120.300 -0.168 0.000 2.609 463 Y HA 0.169 4.696 4.550 -0.039 0.000 0.281 463 Y C 0.344 176.304 175.900 0.100 0.000 1.132 463 Y CA -1.097 56.969 58.100 -0.057 0.000 1.264 463 Y CB -0.102 38.319 38.460 -0.065 0.000 1.325 463 Y HN -0.136 nan 8.280 nan 0.000 0.514 464 W N 3.037 124.382 121.300 0.074 0.000 2.251 464 W HA 0.349 4.983 4.660 -0.043 0.000 0.327 464 W C 0.775 177.277 176.519 -0.028 0.000 1.361 464 W CA -0.953 56.398 57.345 0.010 0.000 1.234 464 W CB 0.046 29.479 29.460 -0.045 0.000 1.212 464 W HN -0.061 nan 8.180 nan 0.000 0.557 465 S N 1.104 116.924 115.700 0.199 0.000 2.713 465 S HA 0.680 5.126 4.470 -0.041 0.000 0.283 465 S C 1.039 175.672 174.600 0.054 0.000 1.161 465 S CA -0.241 58.013 58.200 0.091 0.000 0.999 465 S CB 1.699 64.935 63.200 0.059 0.000 1.039 465 S HN 0.532 nan 8.310 nan 0.000 0.548 466 A N 0.780 123.615 122.820 0.026 0.000 1.940 466 A HA 0.161 4.457 4.320 -0.041 0.000 0.219 466 A C 1.814 179.390 177.584 -0.012 0.000 1.176 466 A CA 1.541 53.584 52.037 0.012 0.000 0.631 466 A CB -1.423 17.583 19.000 0.011 0.000 0.814 466 A HN 1.251 nan 8.150 nan 0.000 0.446 467 G N -1.301 107.486 108.800 -0.022 0.000 3.502 467 G HA2 0.385 4.321 3.960 -0.041 0.000 0.267 467 G HA3 0.385 4.321 3.960 -0.041 0.000 0.267 467 G C 0.184 175.035 174.900 -0.081 0.000 1.090 467 G CA 0.334 45.404 45.100 -0.050 0.000 0.795 467 G HN 0.337 nan 8.290 nan 0.000 0.535 468 V N 1.412 121.277 119.914 -0.081 0.000 2.673 468 V HA 0.516 4.611 4.120 -0.041 0.000 0.303 468 V C 1.185 177.176 176.094 -0.172 0.000 1.046 468 V CA 0.403 62.645 62.300 -0.096 0.000 1.126 468 V CB 0.724 32.508 31.823 -0.066 0.000 0.934 468 V HN 0.242 nan 8.190 nan 0.000 0.487 469 G N 5.547 114.255 108.800 -0.154 0.000 2.588 469 G HA2 0.204 4.139 3.960 -0.041 0.000 0.281 469 G HA3 0.204 4.139 3.960 -0.041 0.000 0.281 469 G C 0.303 175.160 174.900 -0.072 0.000 1.236 469 G CA -0.223 44.742 45.100 -0.226 0.000 0.969 469 G HN 0.845 nan 8.290 nan 0.000 0.504 470 W N -0.696 120.527 121.300 -0.128 0.000 2.381 470 W HA 0.043 4.684 4.660 -0.032 0.000 0.301 470 W C 2.063 178.629 176.519 0.078 0.000 1.205 470 W CA 0.913 58.267 57.345 0.014 0.000 1.285 470 W CB -0.664 28.856 29.460 0.099 0.000 1.133 470 W HN 0.441 nan 8.180 nan 0.000 0.521 471 D N 0.061 120.606 120.400 0.241 0.000 2.084 471 D HA -0.135 4.481 4.640 -0.041 0.000 0.194 471 D C 2.428 178.806 176.300 0.130 0.000 0.990 471 D CA 1.388 55.480 54.000 0.154 0.000 0.826 471 D CB -0.772 40.081 40.800 0.089 0.000 0.971 471 D HN 0.086 nan 8.370 nan 0.000 0.453 472 L N 0.520 121.799 121.223 0.093 0.000 2.093 472 L HA -0.079 4.236 4.340 -0.041 0.000 0.208 472 L C 2.477 179.427 176.870 0.134 0.000 1.085 472 L CA 0.854 55.747 54.840 0.088 0.000 0.755 472 L CB -0.382 41.711 42.059 0.056 0.000 0.904 472 L HN -0.028 nan 8.230 nan 0.000 0.435 473 A N 0.455 123.328 122.820 0.088 0.000 1.940 473 A HA -0.158 4.138 4.320 -0.041 0.000 0.219 473 A C 2.392 180.191 177.584 0.358 0.000 1.176 473 A CA 1.799 53.863 52.037 0.045 0.000 0.631 473 A CB -1.178 17.524 19.000 -0.497 0.000 0.814 473 A HN 0.448 nan 8.150 nan 0.000 0.446 474 G N -0.076 108.920 108.800 0.327 0.000 2.422 474 G HA2 -0.260 3.675 3.960 -0.041 0.000 0.218 474 G HA3 -0.260 3.675 3.960 -0.041 0.000 0.218 474 G C 1.339 176.360 174.900 0.202 0.000 1.146 474 G CA 1.095 46.385 45.100 0.317 0.000 0.769 474 G HN 0.551 nan 8.290 nan 0.000 0.547 475 N N 1.184 119.972 118.700 0.145 0.000 2.094 475 N HA -0.100 4.616 4.740 -0.041 0.000 0.191 475 N C 2.291 177.807 175.510 0.010 0.000 1.023 475 N CA 1.465 54.553 53.050 0.063 0.000 0.857 475 N CB -0.842 37.675 38.487 0.050 0.000 1.013 475 N HN 0.305 nan 8.380 nan 0.000 0.426 476 G N 0.326 109.196 108.800 0.116 0.000 2.422 476 G HA2 -0.177 3.759 3.960 -0.041 0.000 0.218 476 G HA3 -0.177 3.759 3.960 -0.041 0.000 0.218 476 G C 1.594 176.472 174.900 -0.038 0.000 1.146 476 G CA 0.909 46.014 45.100 0.008 0.000 0.769 476 G HN 0.228 nan 8.290 nan 0.000 0.547 477 V N 0.890 120.924 119.914 0.201 0.000 2.427 477 V HA -0.177 3.919 4.120 -0.041 0.000 0.248 477 V C 2.846 178.983 176.094 0.071 0.000 1.051 477 V CA 1.928 64.331 62.300 0.173 0.000 1.048 477 V CB -0.423 31.589 31.823 0.315 0.000 0.666 477 V HN 0.358 nan 8.190 nan 0.000 0.456 478 M N -0.238 119.382 119.600 0.034 0.000 2.117 478 M HA -0.171 4.285 4.480 -0.041 0.000 0.262 478 M C 2.038 178.302 176.300 -0.060 0.000 1.065 478 M CA 1.824 57.129 55.300 0.009 0.000 1.114 478 M CB -0.593 32.009 32.600 0.002 0.000 1.361 478 M HN 0.325 nan 8.290 nan 0.000 0.408 479 D N 0.683 120.951 120.400 -0.219 0.000 2.104 479 D HA -0.124 4.492 4.640 -0.041 0.000 0.194 479 D C 2.009 178.161 176.300 -0.247 0.000 0.994 479 D CA 1.766 55.537 54.000 -0.382 0.000 0.830 479 D CB -0.367 39.858 40.800 -0.959 0.000 0.959 479 D HN 0.338 nan 8.370 nan 0.000 0.452 480 A N 1.214 123.917 122.820 -0.194 0.000 1.908 480 A HA -0.135 4.160 4.320 -0.041 0.000 0.218 480 A C 2.346 179.974 177.584 0.075 0.000 1.181 480 A CA 2.635 54.720 52.037 0.080 0.000 0.627 480 A CB -0.835 18.233 19.000 0.113 0.000 0.818 480 A HN 0.256 nan 8.150 nan 0.000 0.445 481 A N -1.228 121.665 122.820 0.121 0.000 1.902 481 A HA -0.221 4.074 4.320 -0.041 0.000 0.217 481 A C 2.414 180.044 177.584 0.076 0.000 1.181 481 A CA 1.729 53.902 52.037 0.227 0.000 0.623 481 A CB -1.464 17.759 19.000 0.371 0.000 0.818 481 A HN 0.783 nan 8.150 nan 0.000 0.443 482 C N -0.189 119.132 119.300 0.035 0.000 2.413 482 C HA -0.153 4.282 4.460 -0.041 0.000 0.276 482 C C 2.310 177.269 174.990 -0.051 0.000 1.236 482 C CA 1.587 60.601 59.018 -0.007 0.000 1.735 482 C CB -1.418 26.313 27.740 -0.015 0.000 2.031 482 C HN 0.659 nan 8.230 nan 0.000 0.474 483 D N 0.439 120.818 120.400 -0.034 0.000 2.158 483 D HA -0.108 4.508 4.640 -0.041 0.000 0.197 483 D C 1.709 177.926 176.300 -0.137 0.000 0.995 483 D CA 1.311 55.286 54.000 -0.040 0.000 0.846 483 D CB -0.421 40.397 40.800 0.029 0.000 0.941 483 D HN 0.526 nan 8.370 nan 0.000 0.456 484 L N 0.211 121.282 121.223 -0.252 0.000 2.611 484 L HA 0.109 4.424 4.340 -0.041 0.000 0.229 484 L C -0.009 176.409 176.870 -0.754 0.000 1.137 484 L CA -0.083 54.438 54.840 -0.532 0.000 0.901 484 L CB -0.180 41.450 42.059 -0.714 0.000 1.098 484 L HN -0.037 nan 8.230 nan 0.000 0.456 485 N N -0.865 117.594 118.700 -0.402 0.000 2.747 485 N HA -0.212 4.503 4.740 -0.041 0.000 0.249 485 N C -0.756 174.647 175.510 -0.178 0.000 1.107 485 N CA 0.931 53.829 53.050 -0.253 0.000 0.707 485 N CB -1.453 36.914 38.487 -0.200 0.000 1.054 485 N HN 0.255 nan 8.380 nan 0.000 0.555 486 Y N 0.394 120.647 120.300 -0.078 0.000 2.488 486 Y HA 0.403 4.930 4.550 -0.039 0.000 0.325 486 Y C 0.983 176.907 175.900 0.040 0.000 1.204 486 Y CA -1.614 56.420 58.100 -0.110 0.000 1.229 486 Y CB 0.527 38.852 38.460 -0.226 0.000 1.274 486 Y HN -0.127 nan 8.280 nan 0.000 0.493 487 D N 3.199 123.778 120.400 0.298 0.000 2.352 487 D HA 0.154 4.770 4.640 -0.041 0.000 0.245 487 D C -1.779 174.696 176.300 0.292 0.000 1.224 487 D CA -2.196 51.949 54.000 0.242 0.000 0.879 487 D CB 1.148 42.071 40.800 0.205 0.000 1.057 487 D HN 0.187 nan 8.370 nan 0.000 0.491 488 P HA -0.103 nan 4.420 nan 0.000 0.222 488 P C 0.853 178.196 177.300 0.073 0.000 1.147 488 P CA 0.495 63.674 63.100 0.132 0.000 0.790 488 P CB 0.453 32.197 31.700 0.073 0.000 0.780 489 N N 0.369 119.110 118.700 0.068 0.000 2.205 489 N HA -0.130 4.586 4.740 -0.041 0.000 0.186 489 N C 1.255 176.760 175.510 -0.009 0.000 1.015 489 N CA 1.142 54.208 53.050 0.026 0.000 0.862 489 N CB -0.691 37.814 38.487 0.029 0.000 0.986 489 N HN 0.174 nan 8.380 nan 0.000 0.429 490 D N 0.061 120.470 120.400 0.016 0.000 2.144 490 D HA -0.054 4.561 4.640 -0.041 0.000 0.200 490 D C 2.038 178.162 176.300 -0.293 0.000 0.978 490 D CA 0.462 54.390 54.000 -0.120 0.000 0.833 490 D CB -0.138 40.642 40.800 -0.033 0.000 0.961 490 D HN 0.045 nan 8.370 nan 0.000 0.470 491 V N 1.016 120.793 119.914 -0.227 0.000 2.307 491 V HA -0.197 3.899 4.120 -0.041 0.000 0.245 491 V C 2.464 178.469 176.094 -0.147 0.000 1.045 491 V CA 1.334 63.495 62.300 -0.232 0.000 1.024 491 V CB -0.412 31.351 31.823 -0.100 0.000 0.651 491 V HN 0.145 nan 8.190 nan 0.000 0.449 492 K N 0.360 120.709 120.400 -0.084 0.000 2.044 492 K HA -0.242 4.054 4.320 -0.041 0.000 0.210 492 K C 2.188 178.732 176.600 -0.092 0.000 1.049 492 K CA 1.823 58.071 56.287 -0.065 0.000 0.927 492 K CB -0.339 32.140 32.500 -0.034 0.000 0.713 492 K HN 0.441 nan 8.250 nan 0.000 0.443 493 A N 0.845 123.599 122.820 -0.109 0.000 1.898 493 A HA -0.072 4.223 4.320 -0.041 0.000 0.216 493 A C 2.302 179.795 177.584 -0.153 0.000 1.181 493 A CA 1.778 53.746 52.037 -0.116 0.000 0.620 493 A CB -0.728 18.205 19.000 -0.111 0.000 0.819 493 A HN 0.481 nan 8.150 nan 0.000 0.442 494 A N -0.305 122.390 122.820 -0.209 0.000 1.940 494 A HA -0.053 4.242 4.320 -0.041 0.000 0.219 494 A C 2.172 179.623 177.584 -0.222 0.000 1.176 494 A CA 1.573 53.463 52.037 -0.245 0.000 0.631 494 A CB -0.555 18.245 19.000 -0.332 0.000 0.814 494 A HN 0.475 nan 8.150 nan 0.000 0.446 495 L N -1.059 120.040 121.223 -0.206 0.000 2.072 495 L HA -0.096 4.219 4.340 -0.041 0.000 0.205 495 L C 3.058 179.827 176.870 -0.169 0.000 1.079 495 L CA 0.896 55.600 54.840 -0.227 0.000 0.752 495 L CB -0.494 41.457 42.059 -0.179 0.000 0.906 495 L HN 0.403 nan 8.230 nan 0.000 0.436 496 A N 0.145 122.894 122.820 -0.119 0.000 1.972 496 A HA -0.153 4.143 4.320 -0.041 0.000 0.219 496 A C 2.443 179.976 177.584 -0.084 0.000 1.169 496 A CA 1.594 53.582 52.037 -0.082 0.000 0.635 496 A CB -0.617 18.345 19.000 -0.063 0.000 0.810 496 A HN 0.396 nan 8.150 nan 0.000 0.446 497 A N -0.281 122.476 122.820 -0.105 0.000 2.121 497 A HA 0.133 4.428 4.320 -0.041 0.000 0.218 497 A C 1.728 179.255 177.584 -0.096 0.000 1.154 497 A CA 1.565 53.546 52.037 -0.093 0.000 0.679 497 A CB -0.664 18.275 19.000 -0.103 0.000 0.795 497 A HN 1.190 nan 8.150 nan 0.000 0.458 498 V N -4.685 115.153 119.914 -0.128 0.000 3.214 498 V HA 0.587 4.682 4.120 -0.041 0.000 0.330 498 V C 1.050 177.086 176.094 -0.097 0.000 1.403 498 V CA 0.380 62.599 62.300 -0.134 0.000 1.143 498 V CB -0.791 30.903 31.823 -0.215 0.000 1.098 498 V HN 1.304 nan 8.190 nan 0.000 0.463 499 G N 0.349 109.112 108.800 -0.062 0.000 2.153 499 G HA2 -0.209 3.727 3.960 -0.041 0.000 0.252 499 G HA3 -0.209 3.727 3.960 -0.041 0.000 0.252 499 G C 0.041 174.943 174.900 0.004 0.000 0.994 499 G CA 0.249 45.340 45.100 -0.014 0.000 0.698 499 G HN 0.910 nan 8.290 nan 0.000 0.521 500 V N 1.404 121.288 119.914 -0.050 0.000 2.370 500 V HA 0.429 4.525 4.120 -0.041 0.000 0.279 500 V C -0.170 175.915 176.094 -0.015 0.000 1.029 500 V CA -1.051 61.239 62.300 -0.017 0.000 0.870 500 V CB 1.560 33.308 31.823 -0.125 0.000 0.984 500 V HN 0.331 nan 8.190 nan 0.000 0.451 501 N N 3.485 122.201 118.700 0.026 0.000 2.469 501 N HA 0.513 5.229 4.740 -0.041 0.000 0.253 501 N C -0.662 174.866 175.510 0.031 0.000 0.970 501 N CA -0.160 52.900 53.050 0.018 0.000 0.940 501 N CB 1.930 40.429 38.487 0.021 0.000 1.128 501 N HN 0.627 nan 8.380 nan 0.000 0.503 502 S N 1.716 117.428 115.700 0.021 0.000 2.632 502 S HA 0.624 5.069 4.470 -0.041 0.000 0.289 502 S C -0.458 174.153 174.600 0.018 0.000 1.115 502 S CA -0.879 57.340 58.200 0.033 0.000 0.889 502 S CB 2.176 65.407 63.200 0.052 0.000 1.116 502 S HN 0.464 nan 8.310 nan 0.000 0.486 503 N N 0.000 118.712 118.700 0.020 0.000 1.763 503 N HA 0.000 4.716 4.740 -0.041 0.000 0.220 503 N CA 0.000 53.055 53.050 0.009 0.000 0.885 503 N CB 0.000 38.492 38.487 0.008 0.000 1.341 503 N HN 0.000 nan 8.380 nan 0.000 0.667