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 2wtc_1_A DATA FIRST_RESID 211 DATA SEQUENCE VYPKALRDEY IMSKTLGSXX XXEVKLAFER KTCKKVAIKI ISKXXXXXXX DATA SEQUENCE XXXXXPALNV ETEIEILKKL NHPCIIKIKN FFDAEDYYIV LELMEGGELF DATA SEQUENCE DKVVGNKRLK EATCKLYFYQ MLLAVQYLHE NGIIHRDLKP ENVLLSSQEE DATA SEQUENCE DCLIKITDFG HSKILXXTSL MRTLCGTPTY LAPEVLVSVG TAGYNRAVDC DATA SEQUENCE WSLGVILFIC LSGYPPFSEH RTQVSLKDQI TSGKYNFIPE VWAEVSEKAL DATA SEQUENCE DLVKKLLVVD PKARFTTEEA LRHPWLQDED MKRKFQDLLS EENESTALPQ DATA SEQUENCE VL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.916 176.094 -0.297 0.000 1.182 211 V CA 0.000 62.108 62.300 -0.320 0.000 1.235 211 V CB 0.000 31.734 31.823 -0.149 0.000 1.184 212 Y N 1.060 121.325 120.300 -0.059 0.000 2.301 212 Y HA 0.716 5.264 4.550 -0.003 0.000 0.325 212 Y C -1.947 173.827 175.900 -0.210 0.000 1.203 212 Y CA -2.122 55.877 58.100 -0.168 0.000 1.255 212 Y CB 0.184 38.472 38.460 -0.286 0.000 1.232 212 Y HN 0.476 nan 8.280 nan 0.000 0.501 213 P HA -0.093 nan 4.420 nan 0.000 0.268 213 P C 0.533 177.731 177.300 -0.170 0.000 1.189 213 P CA 0.043 63.047 63.100 -0.159 0.000 0.771 213 P CB 0.796 32.340 31.700 -0.261 0.000 0.822 214 K N 1.900 122.229 120.400 -0.118 0.000 2.097 214 K HA -0.154 4.164 4.320 -0.003 0.000 0.205 214 K C 1.814 178.327 176.600 -0.144 0.000 1.050 214 K CA 1.544 57.771 56.287 -0.100 0.000 0.938 214 K CB -0.461 32.003 32.500 -0.059 0.000 0.718 214 K HN 0.495 nan 8.250 nan 0.000 0.442 215 A N 1.112 123.829 122.820 -0.173 0.000 1.969 215 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 215 A C 1.949 179.270 177.584 -0.439 0.000 1.169 215 A CA 1.127 53.065 52.037 -0.166 0.000 0.635 215 A CB -0.416 18.565 19.000 -0.031 0.000 0.810 215 A HN 0.357 nan 8.150 nan 0.000 0.445 216 L N -0.308 120.437 121.223 -0.797 0.000 2.007 216 L HA 0.004 4.342 4.340 -0.003 0.000 0.205 216 L C 2.246 178.886 176.870 -0.382 0.000 1.073 216 L CA 1.944 56.157 54.840 -1.046 0.000 0.744 216 L CB -0.871 40.520 42.059 -1.113 0.000 0.898 216 L HN 0.308 nan 8.230 nan 0.000 0.435 217 R N -0.297 120.036 120.500 -0.279 0.000 2.211 217 R HA -0.231 4.107 4.340 -0.003 0.000 0.240 217 R C 1.846 178.088 176.300 -0.098 0.000 1.144 217 R CA 1.592 57.614 56.100 -0.130 0.000 0.992 217 R CB -0.508 29.752 30.300 -0.067 0.000 0.869 217 R HN 0.564 nan 8.270 nan 0.000 0.462 218 D N -0.040 120.287 120.400 -0.122 0.000 2.224 218 D HA -0.114 4.524 4.640 -0.003 0.000 0.205 218 D C 1.239 177.468 176.300 -0.117 0.000 0.965 218 D CA 0.977 54.922 54.000 -0.091 0.000 0.852 218 D CB 0.349 41.107 40.800 -0.069 0.000 0.947 218 D HN 0.293 nan 8.370 nan 0.000 0.494 219 E N -1.849 118.244 120.200 -0.178 0.000 2.434 219 E HA 0.073 4.421 4.350 -0.003 0.000 0.207 219 E C -0.389 175.813 176.600 -0.662 0.000 0.929 219 E CA 0.087 56.227 56.400 -0.433 0.000 1.001 219 E CB 0.913 30.248 29.700 -0.607 0.000 1.016 219 E HN 0.294 nan 8.360 nan 0.000 0.502 220 Y N -0.051 120.227 120.300 -0.037 0.000 2.576 220 Y HA 0.461 5.009 4.550 -0.003 0.000 0.346 220 Y C -0.137 175.736 175.900 -0.045 0.000 1.018 220 Y CA -0.971 57.111 58.100 -0.029 0.000 1.050 220 Y CB 1.709 40.131 38.460 -0.064 0.000 1.280 220 Y HN -0.182 nan 8.280 nan 0.000 0.474 221 I N 4.071 124.757 120.570 0.194 0.000 2.437 221 I HA 0.237 4.405 4.170 -0.003 0.000 0.279 221 I C -0.853 175.345 176.117 0.135 0.000 1.028 221 I CA -0.624 60.766 61.300 0.150 0.000 1.142 221 I CB 0.763 38.882 38.000 0.199 0.000 1.266 221 I HN 0.464 nan 8.210 nan 0.000 0.461 222 M N 3.959 123.541 119.600 -0.031 0.000 2.269 222 M HA 0.125 4.603 4.480 -0.003 0.000 0.350 222 M C 0.540 176.859 176.300 0.030 0.000 1.429 222 M CA 0.785 56.002 55.300 -0.138 0.000 1.063 222 M CB 0.530 32.823 32.600 -0.512 0.000 1.841 222 M HN 0.542 nan 8.290 nan 0.000 0.455 223 S N 2.761 118.473 115.700 0.020 0.000 3.124 223 S HA 0.481 4.949 4.470 -0.003 0.000 0.234 223 S C 0.039 174.675 174.600 0.060 0.000 1.045 223 S CA -0.674 57.579 58.200 0.089 0.000 1.200 223 S CB 0.897 64.156 63.200 0.099 0.000 1.186 223 S HN 0.705 nan 8.310 nan 0.000 0.617 224 K N 0.355 120.786 120.400 0.052 0.000 2.143 224 K HA 0.314 4.632 4.320 -0.003 0.000 0.239 224 K C -0.505 176.116 176.600 0.035 0.000 1.048 224 K CA -0.267 56.050 56.287 0.051 0.000 0.867 224 K CB -0.447 32.082 32.500 0.048 0.000 1.088 224 K HN 0.384 nan 8.250 nan 0.000 0.510 225 T N 0.755 115.334 114.554 0.042 0.000 2.922 225 T HA 0.308 4.656 4.350 -0.003 0.000 0.285 225 T C 0.915 175.629 174.700 0.023 0.000 1.005 225 T CA -0.697 61.426 62.100 0.037 0.000 1.061 225 T CB 0.841 69.736 68.868 0.045 0.000 1.007 225 T HN 0.579 nan 8.240 nan 0.000 0.502 226 L N 0.308 121.541 121.223 0.017 0.000 2.806 226 L HA 0.477 4.815 4.340 -0.003 0.000 0.242 226 L C 1.146 178.023 176.870 0.012 0.000 1.068 226 L CA -0.151 54.697 54.840 0.012 0.000 0.923 226 L CB 0.449 42.509 42.059 0.002 0.000 1.364 226 L HN 0.783 nan 8.230 nan 0.000 0.511 227 G N -0.546 108.260 108.800 0.011 0.000 2.682 227 G HA2 0.635 4.593 3.960 -0.003 0.000 0.290 227 G HA3 0.635 4.593 3.960 -0.003 0.000 0.290 227 G C -1.361 173.541 174.900 0.004 0.000 1.425 227 G CA 0.031 45.132 45.100 0.002 0.000 0.807 227 G HN 0.005 nan 8.290 nan 0.000 0.482 234 V N 3.932 123.863 119.914 0.028 0.000 2.448 234 V HA 0.474 4.592 4.120 -0.003 0.000 0.295 234 V C -0.327 175.781 176.094 0.025 0.000 1.025 234 V CA -0.580 61.736 62.300 0.026 0.000 0.859 234 V CB 1.732 33.564 31.823 0.015 0.000 0.988 234 V HN 0.493 nan 8.190 nan 0.000 0.431 235 K N 3.350 123.763 120.400 0.022 0.000 2.208 235 K HA 0.603 4.921 4.320 -0.003 0.000 0.247 235 K C -0.934 175.634 176.600 -0.054 0.000 0.953 235 K CA -0.973 55.316 56.287 0.003 0.000 0.837 235 K CB 2.459 34.973 32.500 0.023 0.000 1.131 235 K HN 0.451 nan 8.250 nan 0.000 0.431 236 L N 1.723 122.899 121.223 -0.078 0.000 2.371 236 L HA 0.494 4.832 4.340 -0.003 0.000 0.272 236 L C -0.870 175.858 176.870 -0.237 0.000 1.124 236 L CA 0.501 55.241 54.840 -0.166 0.000 0.816 236 L CB 0.995 42.951 42.059 -0.172 0.000 1.129 236 L HN 0.785 nan 8.230 nan 0.000 0.448 237 A N 3.766 126.382 122.820 -0.340 0.000 2.587 237 A HA 0.774 5.092 4.320 -0.003 0.000 0.293 237 A C -1.627 175.698 177.584 -0.432 0.000 1.087 237 A CA -0.536 51.320 52.037 -0.302 0.000 0.692 237 A CB 0.858 19.762 19.000 -0.161 0.000 1.291 237 A HN 0.530 nan 8.150 nan 0.000 0.407 238 F N 0.584 120.590 119.950 0.095 0.000 2.469 238 F HA 0.475 5.000 4.527 -0.003 0.000 0.332 238 F C 0.631 176.535 175.800 0.173 0.000 1.103 238 F CA -0.360 57.706 58.000 0.109 0.000 0.979 238 F CB 1.880 40.912 39.000 0.054 0.000 1.137 238 F HN 0.671 nan 8.300 nan 0.000 0.463 239 E N 3.621 124.019 120.200 0.330 0.000 2.257 239 E HA 0.139 4.487 4.350 -0.003 0.000 0.278 239 E C 0.850 177.466 176.600 0.028 0.000 1.049 239 E CA -0.192 56.288 56.400 0.133 0.000 0.876 239 E CB 0.683 30.473 29.700 0.149 0.000 1.035 239 E HN 0.670 nan 8.360 nan 0.000 0.419 240 R N 3.481 123.927 120.500 -0.090 0.000 2.096 240 R HA -0.208 4.130 4.340 -0.003 0.000 0.240 240 R C 2.154 178.426 176.300 -0.047 0.000 1.139 240 R CA 1.767 57.832 56.100 -0.059 0.000 0.952 240 R CB -0.169 30.073 30.300 -0.096 0.000 0.854 240 R HN 0.492 nan 8.270 nan 0.000 0.436 241 K N -0.029 120.328 120.400 -0.072 0.000 2.089 241 K HA -0.187 4.131 4.320 -0.003 0.000 0.210 241 K C 1.716 178.308 176.600 -0.013 0.000 1.048 241 K CA 2.147 58.408 56.287 -0.043 0.000 0.926 241 K CB 0.051 32.521 32.500 -0.049 0.000 0.714 241 K HN 0.407 nan 8.250 nan 0.000 0.448 242 T N -5.006 109.552 114.554 0.007 0.000 2.986 242 T HA 0.092 4.440 4.350 -0.003 0.000 0.264 242 T C 0.792 175.519 174.700 0.045 0.000 0.964 242 T CA 0.226 62.341 62.100 0.026 0.000 0.895 242 T CB -0.221 68.670 68.868 0.038 0.000 1.163 242 T HN 0.301 nan 8.240 nan 0.000 0.517 243 C N 2.113 121.450 119.300 0.063 0.000 4.432 243 C HA -0.079 4.379 4.460 -0.003 0.000 0.294 243 C C 0.137 175.227 174.990 0.168 0.000 1.398 243 C CA 0.032 59.105 59.018 0.092 0.000 1.988 243 C CB -2.443 25.311 27.740 0.022 0.000 1.251 243 C HN 0.506 nan 8.230 nan 0.000 0.791 244 K N 0.915 121.421 120.400 0.175 0.000 2.110 244 K HA 0.499 4.817 4.320 -0.003 0.000 0.263 244 K C 0.193 176.911 176.600 0.197 0.000 0.975 244 K CA -0.206 56.182 56.287 0.169 0.000 0.895 244 K CB 0.945 33.509 32.500 0.107 0.000 1.060 244 K HN 0.447 nan 8.250 nan 0.000 0.448 245 K N 1.210 121.687 120.400 0.128 0.000 2.298 245 K HA 0.265 4.583 4.320 -0.003 0.000 0.280 245 K C 0.206 176.777 176.600 -0.049 0.000 1.032 245 K CA -0.483 55.769 56.287 -0.060 0.000 0.958 245 K CB 0.814 33.251 32.500 -0.104 0.000 0.978 245 K HN 0.421 nan 8.250 nan 0.000 0.472 246 V N -1.450 118.400 119.914 -0.107 0.000 3.141 246 V HA 0.848 4.966 4.120 -0.003 0.000 0.312 246 V C -0.884 175.140 176.094 -0.118 0.000 1.157 246 V CA -1.267 60.993 62.300 -0.066 0.000 1.041 246 V CB 1.796 33.608 31.823 -0.019 0.000 1.071 246 V HN 0.763 nan 8.190 nan 0.000 0.441 247 A N 2.375 125.147 122.820 -0.081 0.000 2.317 247 A HA 0.899 5.217 4.320 -0.003 0.000 0.327 247 A C -0.559 176.984 177.584 -0.069 0.000 1.178 247 A CA -0.695 51.298 52.037 -0.073 0.000 0.817 247 A CB 0.594 19.573 19.000 -0.035 0.000 1.189 247 A HN 0.886 nan 8.150 nan 0.000 0.489 248 I N 2.429 122.962 120.570 -0.061 0.000 2.382 248 I HA 0.303 4.471 4.170 -0.003 0.000 0.286 248 I C 0.098 176.244 176.117 0.049 0.000 1.002 248 I CA -0.516 60.774 61.300 -0.017 0.000 1.135 248 I CB 1.702 39.671 38.000 -0.053 0.000 1.288 248 I HN 0.637 nan 8.210 nan 0.000 0.448 249 K N 7.709 128.151 120.400 0.070 0.000 2.258 249 K HA 0.558 4.876 4.320 -0.003 0.000 0.284 249 K C -0.876 175.760 176.600 0.060 0.000 1.051 249 K CA -0.415 55.909 56.287 0.062 0.000 0.923 249 K CB 0.935 33.466 32.500 0.053 0.000 1.046 249 K HN 0.567 nan 8.250 nan 0.000 0.474 250 I N 5.601 126.174 120.570 0.005 0.000 2.412 250 I HA 0.388 4.556 4.170 -0.003 0.000 0.296 250 I C -0.251 175.824 176.117 -0.070 0.000 0.987 250 I CA -0.914 60.304 61.300 -0.137 0.000 1.180 250 I CB 1.430 39.336 38.000 -0.157 0.000 1.340 250 I HN 0.443 nan 8.210 nan 0.000 0.455 251 I N 4.749 125.285 120.570 -0.057 0.000 2.531 251 I HA 0.168 4.336 4.170 -0.003 0.000 0.283 251 I C 0.074 176.269 176.117 0.129 0.000 1.083 251 I CA -0.358 60.975 61.300 0.055 0.000 1.071 251 I CB 1.892 39.951 38.000 0.098 0.000 1.210 251 I HN 0.625 nan 8.210 nan 0.000 0.450 252 S N 5.327 121.061 115.700 0.057 0.000 2.592 252 S HA 0.493 4.961 4.470 -0.003 0.000 0.271 252 S C -0.036 174.633 174.600 0.115 0.000 1.326 252 S CA -0.774 57.451 58.200 0.041 0.000 1.024 252 S CB 1.222 64.424 63.200 0.005 0.000 0.921 252 S HN 0.503 nan 8.310 nan 0.000 0.527 267 A N 0.500 123.321 122.820 0.002 0.000 1.971 267 A HA -0.096 4.222 4.320 -0.003 0.000 0.222 267 A C 2.485 179.987 177.584 -0.136 0.000 1.182 267 A CA 3.621 55.621 52.037 -0.061 0.000 0.649 267 A CB -1.489 17.579 19.000 0.113 0.000 0.818 267 A HN 0.434 nan 8.150 nan 0.000 0.458 268 L N -0.621 120.549 121.223 -0.088 0.000 1.994 268 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 268 L C 2.253 179.043 176.870 -0.134 0.000 1.071 268 L CA 2.965 57.752 54.840 -0.088 0.000 0.745 268 L CB -2.120 39.904 42.059 -0.057 0.000 0.892 268 L HN 0.574 nan 8.230 nan 0.000 0.431 269 N N 0.017 118.623 118.700 -0.156 0.000 2.192 269 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 269 N C 1.712 177.084 175.510 -0.229 0.000 1.013 269 N CA 1.618 54.553 53.050 -0.191 0.000 0.863 269 N CB -0.475 37.879 38.487 -0.222 0.000 0.990 269 N HN 0.528 nan 8.380 nan 0.000 0.430 270 V N 0.846 120.580 119.914 -0.300 0.000 2.426 270 V HA -0.061 4.058 4.120 -0.003 0.000 0.242 270 V C 2.634 178.519 176.094 -0.347 0.000 1.036 270 V CA 1.913 63.983 62.300 -0.382 0.000 1.044 270 V CB -1.116 30.319 31.823 -0.646 0.000 0.688 270 V HN 0.392 nan 8.190 nan 0.000 0.462 271 E N 0.881 120.917 120.200 -0.273 0.000 2.187 271 E HA -0.357 3.991 4.350 -0.003 0.000 0.199 271 E C 2.205 178.692 176.600 -0.189 0.000 1.004 271 E CA 2.453 58.732 56.400 -0.202 0.000 0.813 271 E CB -1.118 nan 29.700 nan 0.000 0.736 271 E HN 0.859 nan 8.360 nan 0.000 0.468 272 T N -2.643 111.808 114.554 -0.172 0.000 2.953 272 T HA 0.018 4.366 4.350 -0.003 0.000 0.247 272 T C 2.036 176.647 174.700 -0.148 0.000 1.029 272 T CA 1.213 63.231 62.100 -0.137 0.000 1.144 272 T CB -0.013 68.793 68.868 -0.103 0.000 0.870 272 T HN 0.500 nan 8.240 nan 0.000 0.446 273 E N 0.507 120.614 120.200 -0.155 0.000 2.114 273 E HA -0.178 4.170 4.350 -0.003 0.000 0.199 273 E C 1.933 178.421 176.600 -0.187 0.000 1.008 273 E CA 1.508 57.831 56.400 -0.128 0.000 0.810 273 E CB -0.280 29.351 29.700 -0.115 0.000 0.739 273 E HN 0.477 nan 8.360 nan 0.000 0.456 274 I N 1.492 121.901 120.570 -0.268 0.000 2.163 274 I HA -0.195 3.973 4.170 -0.003 0.000 0.240 274 I C 2.834 178.816 176.117 -0.224 0.000 1.081 274 I CA 2.074 63.188 61.300 -0.310 0.000 1.353 274 I CB -1.302 36.377 38.000 -0.536 0.000 1.054 274 I HN 0.319 nan 8.210 nan 0.000 0.407 275 E N 0.571 120.652 120.200 -0.199 0.000 2.160 275 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 275 E C 2.045 178.563 176.600 -0.136 0.000 0.991 275 E CA 1.922 58.236 56.400 -0.144 0.000 0.810 275 E CB -1.054 28.575 29.700 -0.118 0.000 0.742 275 E HN 0.578 nan 8.360 nan 0.000 0.466 276 I N -0.314 120.160 120.570 -0.160 0.000 2.188 276 I HA -0.095 4.073 4.170 -0.003 0.000 0.237 276 I C 2.763 178.741 176.117 -0.231 0.000 1.073 276 I CA 0.854 62.040 61.300 -0.190 0.000 1.359 276 I CB -0.325 37.542 38.000 -0.221 0.000 1.083 276 I HN 0.190 nan 8.210 nan 0.000 0.412 277 L N 0.804 121.860 121.223 -0.277 0.000 2.034 277 L HA -0.314 4.024 4.340 -0.003 0.000 0.217 277 L C 2.647 179.429 176.870 -0.146 0.000 1.077 277 L CA 1.725 56.416 54.840 -0.248 0.000 0.769 277 L CB -0.721 41.222 42.059 -0.194 0.000 0.890 277 L HN 0.250 nan 8.230 nan 0.000 0.435 278 K N 0.096 120.421 120.400 -0.125 0.000 2.113 278 K HA -0.240 4.078 4.320 -0.003 0.000 0.208 278 K C 2.389 178.952 176.600 -0.062 0.000 1.047 278 K CA 2.112 58.349 56.287 -0.083 0.000 0.928 278 K CB -0.223 32.227 32.500 -0.083 0.000 0.716 278 K HN 0.379 nan 8.250 nan 0.000 0.446 279 K N 1.024 121.380 120.400 -0.073 0.000 2.361 279 K HA 0.117 4.435 4.320 -0.003 0.000 0.196 279 K C 0.991 177.583 176.600 -0.012 0.000 1.039 279 K CA 0.504 56.764 56.287 -0.046 0.000 1.001 279 K CB -0.355 32.109 32.500 -0.059 0.000 0.795 279 K HN 0.045 nan 8.250 nan 0.000 0.495 280 L N 0.950 122.159 121.223 -0.024 0.000 2.418 280 L HA 0.379 4.717 4.340 -0.003 0.000 0.265 280 L C -0.349 176.584 176.870 0.105 0.000 1.143 280 L CA -0.787 54.102 54.840 0.083 0.000 0.809 280 L CB 1.262 43.332 42.059 0.018 0.000 1.124 280 L HN 0.322 nan 8.230 nan 0.000 0.456 281 N N 1.363 120.180 118.700 0.195 0.000 2.732 281 N HA 0.258 4.996 4.740 -0.003 0.000 0.247 281 N C -1.443 173.962 175.510 -0.176 0.000 1.305 281 N CA -0.279 52.785 53.050 0.025 0.000 0.762 281 N CB 0.449 38.961 38.487 0.042 0.000 1.361 281 N HN 0.577 nan 8.380 nan 0.000 0.545 282 H N 2.025 120.908 119.070 -0.311 0.000 3.085 282 H HA 0.317 4.871 4.556 -0.003 0.000 0.356 282 H C -2.276 172.935 175.328 -0.193 0.000 1.178 282 H CA -1.195 54.596 56.048 -0.429 0.000 1.214 282 H CB 2.477 31.740 29.762 -0.832 0.000 1.881 282 H HN 0.150 nan 8.280 nan 0.000 0.538 283 P HA -0.057 nan 4.420 nan 0.000 0.219 283 P C 0.620 177.953 177.300 0.055 0.000 1.146 283 P CA 1.166 64.186 63.100 -0.134 0.000 0.808 283 P CB 0.211 31.798 31.700 -0.189 0.000 0.779 284 C N -0.996 118.452 119.300 0.247 0.000 2.760 284 C HA 0.408 4.866 4.460 -0.003 0.000 0.293 284 C C 0.686 175.771 174.990 0.158 0.000 1.383 284 C CA -0.522 58.615 59.018 0.198 0.000 1.771 284 C CB -1.379 26.468 27.740 0.179 0.000 2.353 284 C HN 0.100 nan 8.230 nan 0.000 0.578 285 I N 0.720 121.385 120.570 0.159 0.000 2.498 285 I HA 0.342 4.510 4.170 -0.003 0.000 0.290 285 I C -0.309 175.876 176.117 0.114 0.000 1.032 285 I CA -0.809 60.589 61.300 0.163 0.000 1.073 285 I CB 1.554 39.658 38.000 0.173 0.000 1.251 285 I HN -0.100 nan 8.210 nan 0.000 0.426 286 I N 5.953 126.610 120.570 0.145 0.000 2.710 286 I HA -0.026 4.142 4.170 -0.003 0.000 0.286 286 I C 0.182 176.326 176.117 0.045 0.000 1.181 286 I CA 0.640 61.998 61.300 0.096 0.000 1.430 286 I CB 0.090 38.165 38.000 0.125 0.000 1.367 286 I HN 0.464 nan 8.210 nan 0.000 0.577 287 K N 6.952 127.367 120.400 0.025 0.000 2.110 287 K HA 0.496 4.814 4.320 -0.003 0.000 0.263 287 K C -0.472 176.130 176.600 0.003 0.000 0.975 287 K CA -0.676 55.613 56.287 0.002 0.000 0.895 287 K CB 1.482 33.983 32.500 0.002 0.000 1.060 287 K HN 0.572 nan 8.250 nan 0.000 0.448 288 I N 1.993 122.555 120.570 -0.012 0.000 2.440 288 I HA 0.102 4.270 4.170 -0.003 0.000 0.294 288 I C 0.238 176.361 176.117 0.009 0.000 0.995 288 I CA -0.015 61.283 61.300 -0.005 0.000 1.306 288 I CB 0.839 38.822 38.000 -0.029 0.000 1.407 288 I HN 0.633 nan 8.210 nan 0.000 0.501 289 K N 3.901 124.316 120.400 0.025 0.000 2.399 289 K HA 0.255 4.573 4.320 -0.003 0.000 0.196 289 K C -0.198 176.437 176.600 0.059 0.000 1.117 289 K CA -0.069 56.247 56.287 0.048 0.000 0.965 289 K CB 0.378 32.920 32.500 0.069 0.000 0.983 289 K HN 0.577 nan 8.250 nan 0.000 0.531 290 N N -0.764 117.958 118.700 0.038 0.000 3.322 290 N HA 0.205 4.943 4.740 -0.003 0.000 0.233 290 N C -2.154 173.353 175.510 -0.004 0.000 1.399 290 N CA -0.655 52.387 53.050 -0.014 0.000 0.894 290 N CB 1.059 39.558 38.487 0.019 0.000 1.440 290 N HN -0.070 nan 8.380 nan 0.000 0.503 291 F N 1.313 121.036 119.950 -0.378 0.000 2.591 291 F HA 0.712 5.237 4.527 -0.003 0.000 0.309 291 F C -1.686 173.795 175.800 -0.532 0.000 1.098 291 F CA -0.680 57.152 58.000 -0.279 0.000 0.937 291 F CB 1.166 40.097 39.000 -0.116 0.000 1.250 291 F HN 0.360 nan 8.300 nan 0.000 0.447 292 F N 4.298 123.828 119.950 -0.700 0.000 2.496 292 F HA 0.237 4.762 4.527 -0.003 0.000 0.341 292 F C -0.492 174.866 175.800 -0.737 0.000 1.134 292 F CA -0.857 56.797 58.000 -0.575 0.000 0.968 292 F CB 1.169 40.084 39.000 -0.143 0.000 1.205 292 F HN 0.341 nan 8.300 nan 0.000 0.436 293 D N 3.391 123.445 120.400 -0.576 0.000 2.393 293 D HA 0.582 5.220 4.640 -0.003 0.000 0.232 293 D C -0.328 175.920 176.300 -0.086 0.000 1.192 293 D CA 0.456 54.311 54.000 -0.241 0.000 0.882 293 D CB 0.929 41.702 40.800 -0.045 0.000 1.038 293 D HN 0.631 nan 8.370 nan 0.000 0.499 294 A N 3.586 126.349 122.820 -0.095 0.000 3.955 294 A HA 0.336 4.654 4.320 -0.003 0.000 0.175 294 A C 1.266 178.786 177.584 -0.107 0.000 0.682 294 A CA -0.313 51.702 52.037 -0.036 0.000 0.834 294 A CB 0.302 19.353 19.000 0.085 0.000 1.657 294 A HN 0.396 nan 8.150 nan 0.000 0.820 295 E N 0.032 120.210 120.200 -0.036 0.000 2.118 295 E HA -0.113 4.235 4.350 -0.003 0.000 0.195 295 E C -0.351 176.163 176.600 -0.143 0.000 0.992 295 E CA 1.459 57.821 56.400 -0.064 0.000 0.804 295 E CB 0.013 29.707 29.700 -0.010 0.000 0.741 295 E HN 0.527 nan 8.360 nan 0.000 0.458 296 D N -2.159 118.158 120.400 -0.138 0.000 2.654 296 D HA 0.238 4.876 4.640 -0.003 0.000 0.255 296 D C -0.910 175.170 176.300 -0.367 0.000 1.101 296 D CA -0.515 53.313 54.000 -0.285 0.000 1.116 296 D CB 0.551 41.188 40.800 -0.271 0.000 1.348 296 D HN -0.101 nan 8.370 nan 0.000 0.609 297 Y N -0.275 119.933 120.300 -0.153 0.000 2.341 297 Y HA 0.405 4.953 4.550 -0.003 0.000 0.337 297 Y C -0.567 175.245 175.900 -0.147 0.000 1.014 297 Y CA -0.696 57.407 58.100 0.004 0.000 1.111 297 Y CB 1.113 39.686 38.460 0.188 0.000 1.194 297 Y HN 0.106 nan 8.280 nan 0.000 0.462 298 Y N 3.658 124.130 120.300 0.287 0.000 2.328 298 Y HA 0.590 5.138 4.550 -0.003 0.000 0.336 298 Y C -0.516 175.576 175.900 0.320 0.000 0.960 298 Y CA -0.855 57.394 58.100 0.249 0.000 1.134 298 Y CB 1.254 39.843 38.460 0.214 0.000 1.166 298 Y HN 0.415 nan 8.280 nan 0.000 0.464 299 I N 4.209 124.995 120.570 0.360 0.000 2.418 299 I HA 0.398 4.566 4.170 -0.003 0.000 0.287 299 I C -1.000 175.200 176.117 0.138 0.000 1.008 299 I CA -0.920 60.550 61.300 0.284 0.000 1.104 299 I CB 1.579 39.699 38.000 0.199 0.000 1.264 299 I HN 0.240 nan 8.210 nan 0.000 0.438 300 V N 7.587 127.549 119.914 0.080 0.000 2.394 300 V HA 0.513 4.631 4.120 -0.003 0.000 0.282 300 V C -0.038 176.054 176.094 -0.003 0.000 1.031 300 V CA -0.401 61.880 62.300 -0.031 0.000 0.881 300 V CB 1.232 32.961 31.823 -0.157 0.000 0.982 300 V HN 0.471 nan 8.190 nan 0.000 0.451 301 L N 2.759 123.976 121.223 -0.010 0.000 2.350 301 L HA 0.566 4.904 4.340 -0.003 0.000 0.260 301 L C 0.251 177.124 176.870 0.005 0.000 1.015 301 L CA -0.884 53.961 54.840 0.009 0.000 0.821 301 L CB 1.769 43.842 42.059 0.023 0.000 1.370 301 L HN 0.481 nan 8.230 nan 0.000 0.416 302 E N 1.072 121.281 120.200 0.016 0.000 2.565 302 E HA -0.020 4.328 4.350 -0.003 0.000 0.268 302 E C -0.906 175.698 176.600 0.007 0.000 1.000 302 E CA 0.222 56.631 56.400 0.015 0.000 0.964 302 E CB 0.697 30.409 29.700 0.019 0.000 0.955 302 E HN 0.221 nan 8.360 nan 0.000 0.459 303 L N 3.942 125.166 121.223 0.001 0.000 2.272 303 L HA 0.227 4.565 4.340 -0.003 0.000 0.289 303 L C -0.828 176.043 176.870 0.002 0.000 1.032 303 L CA -0.326 54.509 54.840 -0.008 0.000 0.810 303 L CB 0.991 43.033 42.059 -0.028 0.000 1.205 303 L HN 0.415 nan 8.230 nan 0.000 0.422 304 M N 4.441 124.044 119.600 0.005 0.000 2.108 304 M HA 0.260 4.738 4.480 -0.003 0.000 0.354 304 M C 0.883 177.188 176.300 0.008 0.000 1.229 304 M CA 0.273 55.578 55.300 0.008 0.000 1.081 304 M CB 0.949 33.555 32.600 0.010 0.000 1.606 304 M HN 0.641 nan 8.290 nan 0.000 0.467 305 E N 1.921 122.128 120.200 0.012 0.000 2.250 305 E HA 0.045 4.393 4.350 -0.003 0.000 0.192 305 E C 1.613 178.226 176.600 0.023 0.000 0.986 305 E CA 0.700 57.110 56.400 0.017 0.000 0.849 305 E CB 0.208 29.921 29.700 0.021 0.000 0.797 305 E HN 0.982 nan 8.360 nan 0.000 0.482 306 G N 1.380 110.193 108.800 0.022 0.000 2.679 306 G HA2 0.155 4.113 3.960 -0.003 0.000 0.212 306 G HA3 0.155 4.113 3.960 -0.003 0.000 0.212 306 G C 0.898 175.817 174.900 0.033 0.000 1.137 306 G CA 0.384 45.502 45.100 0.030 0.000 0.787 306 G HN 0.450 nan 8.290 nan 0.000 0.534 307 G N -0.028 108.789 108.800 0.027 0.000 2.562 307 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.250 307 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.250 307 G C -0.200 174.724 174.900 0.039 0.000 1.269 307 G CA -0.098 45.023 45.100 0.036 0.000 0.919 307 G HN 0.528 nan 8.290 nan 0.000 0.574 308 E N -0.399 119.840 120.200 0.065 0.000 2.349 308 E HA 0.426 4.774 4.350 -0.003 0.000 0.265 308 E C 1.263 177.926 176.600 0.106 0.000 1.064 308 E CA -0.543 55.909 56.400 0.087 0.000 0.886 308 E CB 1.383 31.157 29.700 0.123 0.000 1.036 308 E HN 0.477 nan 8.360 nan 0.000 0.413 309 L N 2.392 123.675 121.223 0.099 0.000 2.313 309 L HA -0.023 4.315 4.340 -0.003 0.000 0.214 309 L C 1.536 178.493 176.870 0.145 0.000 1.119 309 L CA 1.281 56.181 54.840 0.101 0.000 0.809 309 L CB -0.443 41.661 42.059 0.074 0.000 0.933 309 L HN 0.684 nan 8.230 nan 0.000 0.449 310 F N 0.269 120.240 119.950 0.036 0.000 2.134 310 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 310 F C 2.027 177.851 175.800 0.039 0.000 1.097 310 F CA 1.830 59.853 58.000 0.038 0.000 1.264 310 F CB -0.186 38.833 39.000 0.031 0.000 1.001 310 F HN 0.168 nan 8.300 nan 0.000 0.479 311 D N 0.446 121.026 120.400 0.299 0.000 2.309 311 D HA -0.136 4.502 4.640 -0.003 0.000 0.212 311 D C 1.826 178.139 176.300 0.023 0.000 0.968 311 D CA 0.826 54.932 54.000 0.177 0.000 0.882 311 D CB -0.191 40.719 40.800 0.183 0.000 0.918 311 D HN 0.375 nan 8.370 nan 0.000 0.503 312 K N 0.454 120.864 120.400 0.017 0.000 2.400 312 K HA 0.028 4.346 4.320 -0.003 0.000 0.194 312 K C 1.745 178.317 176.600 -0.047 0.000 1.033 312 K CA 0.283 56.580 56.287 0.015 0.000 1.021 312 K CB 0.988 33.540 32.500 0.087 0.000 0.808 312 K HN 0.220 nan 8.250 nan 0.000 0.505 313 V N -3.409 116.419 119.914 -0.143 0.000 3.485 313 V HA 0.218 4.336 4.120 -0.003 0.000 0.280 313 V C 0.768 176.700 176.094 -0.270 0.000 1.495 313 V CA -0.511 61.687 62.300 -0.170 0.000 1.018 313 V CB 0.318 32.059 31.823 -0.136 0.000 0.818 313 V HN -0.144 nan 8.190 nan 0.000 0.436 314 V N 3.147 122.792 119.914 -0.448 0.000 2.872 314 V HA 0.541 4.659 4.120 -0.003 0.000 0.307 314 V C 1.328 177.305 176.094 -0.195 0.000 1.072 314 V CA 1.384 63.398 62.300 -0.477 0.000 1.148 314 V CB 0.403 31.869 31.823 -0.596 0.000 0.954 314 V HN 1.751 nan 8.190 nan 0.000 0.490 315 G N 6.391 115.115 108.800 -0.127 0.000 2.342 315 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.267 315 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.267 315 G C 0.256 175.116 174.900 -0.066 0.000 0.922 315 G CA 0.381 45.439 45.100 -0.069 0.000 1.342 315 G HN 1.340 nan 8.290 nan 0.000 0.430 316 N N -0.731 117.936 118.700 -0.057 0.000 2.584 316 N HA -0.203 4.535 4.740 -0.003 0.000 0.247 316 N C 1.060 176.538 175.510 -0.053 0.000 1.103 316 N CA 1.989 55.016 53.050 -0.039 0.000 0.769 316 N CB -0.207 38.263 38.487 -0.027 0.000 1.033 316 N HN 0.852 nan 8.380 nan 0.000 0.553 317 K N 0.765 121.125 120.400 -0.067 0.000 2.230 317 K HA 0.203 4.521 4.320 -0.003 0.000 0.253 317 K C 0.918 177.474 176.600 -0.075 0.000 1.008 317 K CA 0.124 56.373 56.287 -0.064 0.000 0.910 317 K CB 0.655 33.119 32.500 -0.061 0.000 0.994 317 K HN 0.362 nan 8.250 nan 0.000 0.495 318 R N 0.268 120.723 120.500 -0.074 0.000 2.566 318 R HA 0.348 4.686 4.340 -0.003 0.000 0.271 318 R C -1.560 174.690 176.300 -0.082 0.000 1.071 318 R CA -1.027 55.016 56.100 -0.095 0.000 0.915 318 R CB 0.321 30.542 30.300 -0.131 0.000 1.228 318 R HN 0.115 nan 8.270 nan 0.000 0.449 319 L N 2.647 123.821 121.223 -0.082 0.000 2.375 319 L HA 0.343 4.681 4.340 -0.003 0.000 0.271 319 L C 0.483 177.298 176.870 -0.092 0.000 1.107 319 L CA -0.357 54.435 54.840 -0.078 0.000 0.806 319 L CB 0.985 42.994 42.059 -0.082 0.000 1.146 319 L HN 0.660 nan 8.230 nan 0.000 0.447 320 K N 1.408 121.757 120.400 -0.084 0.000 2.436 320 K HA 0.007 4.325 4.320 -0.003 0.000 0.275 320 K C 0.764 177.332 176.600 -0.053 0.000 0.999 320 K CA -0.095 56.151 56.287 -0.068 0.000 0.980 320 K CB 0.740 33.207 32.500 -0.054 0.000 0.919 320 K HN 0.712 nan 8.250 nan 0.000 0.484 321 E N 2.741 122.935 120.200 -0.011 0.000 2.114 321 E HA -0.317 4.031 4.350 -0.003 0.000 0.199 321 E C 1.748 178.400 176.600 0.086 0.000 1.008 321 E CA 2.012 58.462 56.400 0.083 0.000 0.810 321 E CB -0.197 29.583 29.700 0.133 0.000 0.739 321 E HN 0.802 nan 8.360 nan 0.000 0.456 322 A N -0.172 122.652 122.820 0.007 0.000 1.972 322 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 322 A C 2.356 179.877 177.584 -0.104 0.000 1.169 322 A CA 1.938 53.947 52.037 -0.045 0.000 0.635 322 A CB -0.744 18.229 19.000 -0.045 0.000 0.810 322 A HN 0.366 nan 8.150 nan 0.000 0.446 323 T N -1.071 113.393 114.554 -0.150 0.000 2.857 323 T HA -0.129 4.219 4.350 -0.003 0.000 0.266 323 T C 1.891 176.336 174.700 -0.424 0.000 1.048 323 T CA 1.417 63.311 62.100 -0.342 0.000 1.139 323 T CB -0.544 68.080 68.868 -0.407 0.000 0.874 323 T HN 0.596 nan 8.240 nan 0.000 0.455 324 C N 1.355 120.560 119.300 -0.158 0.000 2.429 324 C HA 0.009 4.467 4.460 -0.003 0.000 0.277 324 C C 2.714 177.825 174.990 0.202 0.000 1.262 324 C CA 0.427 59.479 59.018 0.057 0.000 1.733 324 C CB -0.717 27.137 27.740 0.190 0.000 2.010 324 C HN 0.551 nan 8.230 nan 0.000 0.483 325 K N 0.358 120.776 120.400 0.030 0.000 2.097 325 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 325 K C 1.969 178.509 176.600 -0.099 0.000 1.049 325 K CA 1.117 57.178 56.287 -0.378 0.000 0.933 325 K CB -0.292 31.716 32.500 -0.820 0.000 0.717 325 K HN 0.331 nan 8.250 nan 0.000 0.442 326 L N 0.650 121.844 121.223 -0.048 0.000 1.994 326 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 326 L C 2.072 179.113 176.870 0.286 0.000 1.071 326 L CA 1.765 56.654 54.840 0.082 0.000 0.745 326 L CB -0.761 41.340 42.059 0.071 0.000 0.892 326 L HN 0.190 nan 8.230 nan 0.000 0.431 327 Y N -1.280 119.085 120.300 0.107 0.000 2.145 327 Y HA -0.257 4.291 4.550 -0.004 0.000 0.286 327 Y C 2.550 178.531 175.900 0.135 0.000 1.145 327 Y CA 1.194 59.362 58.100 0.114 0.000 1.148 327 Y CB -1.406 37.135 38.460 0.135 0.000 0.981 327 Y HN 0.232 nan 8.280 nan 0.000 0.507 328 F N -0.535 119.563 119.950 0.246 0.000 2.171 328 F HA -0.250 4.275 4.527 -0.003 0.000 0.300 328 F C 2.507 178.380 175.800 0.123 0.000 1.090 328 F CA 1.033 59.148 58.000 0.191 0.000 1.293 328 F CB -0.865 38.319 39.000 0.306 0.000 1.013 328 F HN 0.073 nan 8.300 nan 0.000 0.486 329 Y N 1.339 121.636 120.300 -0.005 0.000 2.128 329 Y HA -0.304 4.244 4.550 -0.004 0.000 0.284 329 Y C 2.386 178.107 175.900 -0.300 0.000 1.154 329 Y CA 2.299 60.292 58.100 -0.179 0.000 1.149 329 Y CB -0.877 37.451 38.460 -0.220 0.000 0.976 329 Y HN 0.237 nan 8.280 nan 0.000 0.505 330 Q N -0.632 118.941 119.800 -0.378 0.000 2.084 330 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 330 Q C 2.390 178.191 176.000 -0.332 0.000 0.978 330 Q CA 1.895 57.428 55.803 -0.450 0.000 0.844 330 Q CB -0.267 28.338 28.738 -0.221 0.000 0.898 330 Q HN 0.542 nan 8.270 nan 0.000 0.426 331 M N 0.368 119.798 119.600 -0.283 0.000 2.082 331 M HA -0.226 4.252 4.480 -0.003 0.000 0.258 331 M C 2.166 178.210 176.300 -0.427 0.000 1.069 331 M CA 1.544 56.649 55.300 -0.325 0.000 1.102 331 M CB -0.361 32.038 32.600 -0.335 0.000 1.336 331 M HN 0.234 nan 8.290 nan 0.000 0.404 332 L N -0.142 120.751 121.223 -0.549 0.000 2.017 332 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 332 L C 2.368 179.026 176.870 -0.353 0.000 1.073 332 L CA 1.120 55.690 54.840 -0.449 0.000 0.745 332 L CB -0.611 41.220 42.059 -0.379 0.000 0.894 332 L HN 0.326 nan 8.230 nan 0.000 0.432 333 L N -0.492 120.481 121.223 -0.418 0.000 1.989 333 L HA -0.254 4.084 4.340 -0.003 0.000 0.211 333 L C 2.917 179.581 176.870 -0.342 0.000 1.071 333 L CA 1.385 56.025 54.840 -0.333 0.000 0.749 333 L CB -0.885 40.955 42.059 -0.366 0.000 0.890 333 L HN 0.270 nan 8.230 nan 0.000 0.431 334 A N -0.291 122.314 122.820 -0.358 0.000 1.865 334 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 334 A C 2.319 179.770 177.584 -0.223 0.000 1.191 334 A CA 2.200 54.019 52.037 -0.364 0.000 0.623 334 A CB -0.957 17.934 19.000 -0.182 0.000 0.826 334 A HN 0.214 nan 8.150 nan 0.000 0.444 335 V N -0.021 119.738 119.914 -0.259 0.000 2.453 335 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 335 V C 2.703 178.525 176.094 -0.453 0.000 1.048 335 V CA 2.144 64.238 62.300 -0.343 0.000 1.049 335 V CB -0.784 30.803 31.823 -0.395 0.000 0.672 335 V HN 0.779 nan 8.190 nan 0.000 0.457 336 Q N -0.665 118.949 119.800 -0.311 0.000 2.096 336 Q HA -0.293 4.045 4.340 -0.003 0.000 0.204 336 Q C 2.251 178.197 176.000 -0.089 0.000 0.982 336 Q CA 2.426 58.116 55.803 -0.188 0.000 0.850 336 Q CB -0.344 28.329 28.738 -0.108 0.000 0.901 336 Q HN 0.740 nan 8.270 nan 0.000 0.422 337 Y N 1.090 121.253 120.300 -0.228 0.000 2.097 337 Y HA -0.283 4.264 4.550 -0.004 0.000 0.282 337 Y C 1.866 177.720 175.900 -0.078 0.000 1.152 337 Y CA 2.037 60.031 58.100 -0.177 0.000 1.136 337 Y CB -0.542 37.683 38.460 -0.392 0.000 0.975 337 Y HN 0.123 nan 8.280 nan 0.000 0.498 338 L N -0.606 120.503 121.223 -0.190 0.000 2.013 338 L HA -0.345 3.993 4.340 -0.003 0.000 0.212 338 L C 2.526 179.394 176.870 -0.003 0.000 1.073 338 L CA 2.104 56.870 54.840 -0.123 0.000 0.753 338 L CB -1.009 41.115 42.059 0.109 0.000 0.890 338 L HN 0.422 nan 8.230 nan 0.000 0.432 339 H N -0.522 118.485 119.070 -0.105 0.000 2.387 339 H HA -0.142 4.411 4.556 -0.004 0.000 0.299 339 H C 2.156 177.416 175.328 -0.114 0.000 1.090 339 H CA 0.949 56.944 56.048 -0.087 0.000 1.332 339 H CB 0.189 29.915 29.762 -0.059 0.000 1.386 339 H HN 0.451 nan 8.280 nan 0.000 0.516 340 E N 0.550 120.743 120.200 -0.012 0.000 2.204 340 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 340 E C 1.113 177.648 176.600 -0.108 0.000 0.990 340 E CA 0.487 56.853 56.400 -0.057 0.000 0.821 340 E CB 0.116 29.783 29.700 -0.054 0.000 0.750 340 E HN 0.451 nan 8.360 nan 0.000 0.477 341 N N -0.134 118.454 118.700 -0.187 0.000 2.276 341 N HA 0.032 4.770 4.740 -0.003 0.000 0.212 341 N C 0.326 175.760 175.510 -0.126 0.000 1.127 341 N CA 0.532 53.462 53.050 -0.200 0.000 0.834 341 N CB 1.292 39.562 38.487 -0.362 0.000 1.014 341 N HN 0.164 nan 8.380 nan 0.000 0.491 342 G N 1.554 110.301 108.800 -0.088 0.000 2.221 342 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.265 342 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.265 342 G C -0.086 174.783 174.900 -0.051 0.000 1.041 342 G CA 0.061 45.118 45.100 -0.072 0.000 0.807 342 G HN 0.337 nan 8.290 nan 0.000 0.502 343 I N 0.055 120.615 120.570 -0.017 0.000 2.509 343 I HA 0.537 4.705 4.170 -0.003 0.000 0.293 343 I C 0.210 176.406 176.117 0.131 0.000 1.020 343 I CA -1.150 60.176 61.300 0.043 0.000 1.088 343 I CB 1.919 39.950 38.000 0.052 0.000 1.267 343 I HN -0.048 nan 8.210 nan 0.000 0.430 344 I N 5.084 125.719 120.570 0.108 0.000 2.410 344 I HA 0.203 4.371 4.170 -0.003 0.000 0.286 344 I C 1.027 177.245 176.117 0.169 0.000 1.009 344 I CA -0.580 60.803 61.300 0.139 0.000 1.111 344 I CB 1.583 39.603 38.000 0.033 0.000 1.262 344 I HN 0.699 nan 8.210 nan 0.000 0.443 345 H N 7.136 126.279 119.070 0.122 0.000 2.299 345 H HA -0.026 4.528 4.556 -0.003 0.000 0.302 345 H C 1.043 176.376 175.328 0.008 0.000 1.078 345 H CA 2.027 58.082 56.048 0.011 0.000 1.323 345 H CB 0.455 30.161 29.762 -0.094 0.000 1.381 345 H HN 0.616 nan 8.280 nan 0.000 0.498 346 R N -0.675 119.957 120.500 0.221 0.000 3.922 346 R HA -0.198 4.140 4.340 -0.003 0.000 0.447 346 R C -0.428 175.940 176.300 0.114 0.000 1.035 346 R CA 1.255 57.431 56.100 0.127 0.000 1.289 346 R CB -1.479 28.860 30.300 0.065 0.000 1.906 346 R HN 0.366 nan 8.270 nan 0.000 0.540 347 D N 0.302 120.873 120.400 0.285 0.000 2.992 347 D HA 0.226 4.864 4.640 -0.003 0.000 0.372 347 D C -0.679 175.731 176.300 0.185 0.000 1.374 347 D CA -0.211 53.884 54.000 0.158 0.000 0.769 347 D CB 0.379 41.194 40.800 0.025 0.000 1.215 347 D HN 0.104 nan 8.370 nan 0.000 0.473 348 L N 1.572 122.830 121.223 0.059 0.000 2.369 348 L HA 0.381 4.719 4.340 -0.003 0.000 0.279 348 L C 0.371 177.235 176.870 -0.011 0.000 1.108 348 L CA 0.277 55.040 54.840 -0.127 0.000 0.852 348 L CB 0.545 42.508 42.059 -0.160 0.000 1.169 348 L HN -0.048 nan 8.230 nan 0.000 0.452 349 K N 3.627 124.024 120.400 -0.005 0.000 2.533 349 K HA 0.366 4.684 4.320 -0.003 0.000 0.272 349 K C -2.086 174.557 176.600 0.073 0.000 0.985 349 K CA -1.654 54.667 56.287 0.057 0.000 0.876 349 K CB 1.739 34.282 32.500 0.071 0.000 1.452 349 K HN -0.020 nan 8.250 nan 0.000 0.439 350 P HA -0.258 nan 4.420 nan 0.000 0.218 350 P C 0.522 177.931 177.300 0.183 0.000 1.146 350 P CA 1.420 64.621 63.100 0.168 0.000 0.820 350 P CB 0.219 32.058 31.700 0.231 0.000 0.778 351 E N -2.099 118.200 120.200 0.166 0.000 2.489 351 E HA 0.022 4.370 4.350 -0.003 0.000 0.193 351 E C 0.674 177.299 176.600 0.042 0.000 1.057 351 E CA 0.398 56.853 56.400 0.092 0.000 0.866 351 E CB -0.625 29.045 29.700 -0.050 0.000 0.916 351 E HN 0.247 nan 8.360 nan 0.000 0.500 352 N N 0.843 119.563 118.700 0.033 0.000 2.236 352 N HA 0.095 4.833 4.740 -0.003 0.000 0.196 352 N C -0.515 174.986 175.510 -0.015 0.000 1.114 352 N CA 0.089 53.146 53.050 0.011 0.000 0.859 352 N CB 1.243 39.730 38.487 -0.000 0.000 0.982 352 N HN -0.031 nan 8.380 nan 0.000 0.493 353 V N 2.053 121.965 119.914 -0.002 0.000 2.398 353 V HA 0.444 4.562 4.120 -0.003 0.000 0.286 353 V C 0.023 176.109 176.094 -0.013 0.000 1.026 353 V CA -0.688 61.600 62.300 -0.021 0.000 0.868 353 V CB 1.740 33.549 31.823 -0.023 0.000 0.982 353 V HN -0.041 nan 8.190 nan 0.000 0.443 354 L N 5.311 126.520 121.223 -0.024 0.000 2.342 354 L HA 0.664 5.002 4.340 -0.003 0.000 0.271 354 L C -0.996 175.836 176.870 -0.063 0.000 1.008 354 L CA -0.811 54.016 54.840 -0.021 0.000 0.818 354 L CB 1.924 43.986 42.059 0.006 0.000 1.296 354 L HN 0.366 nan 8.230 nan 0.000 0.427 355 L N 0.699 121.886 121.223 -0.061 0.000 2.317 355 L HA 0.319 4.657 4.340 -0.003 0.000 0.281 355 L C 1.185 178.039 176.870 -0.028 0.000 1.024 355 L CA 0.095 54.882 54.840 -0.087 0.000 0.810 355 L CB 1.873 43.878 42.059 -0.091 0.000 1.240 355 L HN 0.753 nan 8.230 nan 0.000 0.427 356 S N 0.214 115.904 115.700 -0.017 0.000 2.447 356 S HA 0.011 4.479 4.470 -0.003 0.000 0.233 356 S C 0.754 175.364 174.600 0.018 0.000 1.006 356 S CA 0.701 58.905 58.200 0.007 0.000 0.957 356 S CB -0.128 63.082 63.200 0.016 0.000 0.773 356 S HN 0.793 nan 8.310 nan 0.000 0.507 357 S N -0.697 115.018 115.700 0.025 0.000 2.790 357 S HA 0.388 4.856 4.470 -0.003 0.000 0.292 357 S C 0.032 174.659 174.600 0.045 0.000 1.197 357 S CA -0.773 57.448 58.200 0.035 0.000 0.851 357 S CB 0.631 63.854 63.200 0.038 0.000 1.217 357 S HN 0.151 nan 8.310 nan 0.000 0.526 358 Q N 0.107 119.936 119.800 0.048 0.000 2.354 358 Q HA 0.174 4.512 4.340 -0.003 0.000 0.203 358 Q C -0.317 175.722 176.000 0.065 0.000 0.933 358 Q CA 0.270 56.105 55.803 0.054 0.000 0.901 358 Q CB -0.119 28.646 28.738 0.045 0.000 1.007 358 Q HN 0.607 nan 8.270 nan 0.000 0.495 359 E N 2.107 122.345 120.200 0.064 0.000 2.481 359 E HA -0.134 4.214 4.350 -0.003 0.000 0.263 359 E C 0.722 177.388 176.600 0.111 0.000 0.992 359 E CA 0.493 56.938 56.400 0.074 0.000 0.938 359 E CB 0.388 30.129 29.700 0.069 0.000 0.933 359 E HN 0.437 nan 8.360 nan 0.000 0.453 360 E N 0.962 121.231 120.200 0.114 0.000 2.489 360 E HA -0.026 4.322 4.350 -0.003 0.000 0.193 360 E C -0.584 176.133 176.600 0.195 0.000 1.057 360 E CA 0.079 56.584 56.400 0.174 0.000 0.866 360 E CB 0.210 29.969 29.700 0.099 0.000 0.916 360 E HN 0.129 nan 8.360 nan 0.000 0.500 361 D N 1.900 122.388 120.400 0.146 0.000 2.505 361 D HA 0.191 4.829 4.640 -0.003 0.000 0.242 361 D C -0.801 175.594 176.300 0.158 0.000 1.136 361 D CA -0.266 53.823 54.000 0.149 0.000 0.954 361 D CB 0.639 41.491 40.800 0.088 0.000 1.002 361 D HN 0.342 nan 8.370 nan 0.000 0.512 362 C N -0.373 119.057 119.300 0.218 0.000 3.285 362 C HA 0.639 5.097 4.460 -0.003 0.000 0.320 362 C C -0.325 174.754 174.990 0.147 0.000 1.411 362 C CA -1.145 57.959 59.018 0.144 0.000 1.429 362 C CB 0.521 28.317 27.740 0.094 0.000 1.812 362 C HN 0.286 nan 8.230 nan 0.000 0.454 363 L N 2.016 123.298 121.223 0.098 0.000 2.371 363 L HA 0.512 4.850 4.340 -0.003 0.000 0.272 363 L C 0.089 176.961 176.870 0.004 0.000 1.124 363 L CA -0.170 54.733 54.840 0.106 0.000 0.816 363 L CB 1.154 43.270 42.059 0.096 0.000 1.129 363 L HN 0.784 nan 8.230 nan 0.000 0.448 364 I N 0.427 120.984 120.570 -0.022 0.000 2.750 364 I HA 0.567 4.735 4.170 -0.003 0.000 0.308 364 I C -0.761 175.345 176.117 -0.019 0.000 1.016 364 I CA -0.614 60.627 61.300 -0.099 0.000 1.098 364 I CB 1.612 39.473 38.000 -0.232 0.000 1.279 364 I HN 0.392 nan 8.210 nan 0.000 0.454 365 K N 4.528 124.919 120.400 -0.016 0.000 2.468 365 K HA 0.581 4.899 4.320 -0.003 0.000 0.252 365 K C -1.339 175.282 176.600 0.036 0.000 0.932 365 K CA -0.795 55.512 56.287 0.033 0.000 0.794 365 K CB 2.077 34.608 32.500 0.052 0.000 1.241 365 K HN 0.435 nan 8.250 nan 0.000 0.428 366 I N 1.729 122.340 120.570 0.069 0.000 2.519 366 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 366 I C 0.806 177.039 176.117 0.192 0.000 1.047 366 I CA 0.200 61.535 61.300 0.058 0.000 1.381 366 I CB 1.019 39.047 38.000 0.045 0.000 1.417 366 I HN 0.675 nan 8.210 nan 0.000 0.540 367 T N 2.847 117.465 114.554 0.106 0.000 2.778 367 T HA 0.352 4.700 4.350 -0.003 0.000 0.293 367 T C -1.175 173.569 174.700 0.074 0.000 1.144 367 T CA -0.335 61.875 62.100 0.185 0.000 1.010 367 T CB 1.068 70.012 68.868 0.128 0.000 1.325 367 T HN 0.714 nan 8.240 nan 0.000 0.515 368 D N 0.400 120.863 120.400 0.106 0.000 3.437 368 D HA -0.144 4.494 4.640 -0.003 0.000 0.243 368 D C -0.392 175.758 176.300 -0.250 0.000 1.104 368 D CA 0.466 54.470 54.000 0.007 0.000 1.009 368 D CB -1.372 39.452 40.800 0.040 0.000 0.937 368 D HN 0.440 nan 8.370 nan 0.000 0.417 369 F N 0.184 120.054 119.950 -0.132 0.000 2.664 369 F HA 0.330 4.856 4.527 -0.003 0.000 0.301 369 F C 2.319 177.971 175.800 -0.246 0.000 1.126 369 F CA 0.276 58.127 58.000 -0.248 0.000 1.373 369 F CB 0.322 39.231 39.000 -0.151 0.000 1.042 369 F HN 0.361 nan 8.300 nan 0.000 0.535 370 G N -0.123 108.574 108.800 -0.173 0.000 2.469 370 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 370 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 370 G C 1.432 176.092 174.900 -0.400 0.000 1.150 370 G CA 0.940 45.837 45.100 -0.338 0.000 0.763 370 G HN 0.430 nan 8.290 nan 0.000 0.561 371 H N 0.235 119.222 119.070 -0.138 0.000 2.551 371 H HA 0.224 4.779 4.556 -0.003 0.000 0.271 371 H C 0.837 176.103 175.328 -0.104 0.000 0.984 371 H CA 0.167 56.149 56.048 -0.109 0.000 1.164 371 H CB 0.151 29.856 29.762 -0.095 0.000 1.437 371 H HN 0.198 nan 8.280 nan 0.000 0.550 372 S N 1.823 117.497 115.700 -0.044 0.000 2.558 372 S HA 0.010 4.478 4.470 -0.003 0.000 0.288 372 S C 0.736 175.343 174.600 0.013 0.000 1.318 372 S CA 0.198 58.396 58.200 -0.004 0.000 1.056 372 S CB 1.554 64.799 63.200 0.075 0.000 0.853 372 S HN 0.386 nan 8.310 nan 0.000 0.505 373 K N 1.722 122.134 120.400 0.021 0.000 2.106 373 K HA 0.552 4.870 4.320 -0.003 0.000 0.246 373 K C -0.971 175.630 176.600 0.001 0.000 0.987 373 K CA -0.579 55.711 56.287 0.005 0.000 0.904 373 K CB 0.502 33.002 32.500 0.001 0.000 1.071 373 K HN 0.568 nan 8.250 nan 0.000 0.453 374 I N 4.677 125.238 120.570 -0.015 0.000 2.468 374 I HA 0.173 4.341 4.170 -0.003 0.000 0.285 374 I C 0.100 176.198 176.117 -0.032 0.000 1.039 374 I CA -0.809 60.477 61.300 -0.024 0.000 1.074 374 I CB 1.518 39.500 38.000 -0.031 0.000 1.228 374 I HN 0.589 nan 8.210 nan 0.000 0.436 379 S N 1.616 117.313 115.700 -0.006 0.000 2.335 379 S HA 0.051 4.519 4.470 -0.003 0.000 0.216 379 S C 1.833 176.432 174.600 -0.001 0.000 1.032 379 S CA 1.388 59.585 58.200 -0.004 0.000 1.000 379 S CB -0.441 62.756 63.200 -0.004 0.000 0.928 379 S HN 0.302 nan 8.310 nan 0.000 0.434 380 L N 2.255 123.478 121.223 0.001 0.000 1.990 380 L HA -0.216 4.122 4.340 -0.003 0.000 0.213 380 L C 2.959 179.831 176.870 0.004 0.000 1.072 380 L CA 2.808 57.650 54.840 0.004 0.000 0.755 380 L CB -1.245 40.817 42.059 0.005 0.000 0.889 380 L HN 0.441 nan 8.230 nan 0.000 0.432 381 M N -0.960 118.641 119.600 0.002 0.000 2.113 381 M HA -0.317 4.161 4.480 -0.003 0.000 0.255 381 M C 2.674 178.975 176.300 0.002 0.000 1.073 381 M CA 4.075 59.376 55.300 0.001 0.000 1.091 381 M CB -2.423 30.175 32.600 -0.003 0.000 1.309 381 M HN 0.510 nan 8.290 nan 0.000 0.407 382 R N -0.477 120.024 120.500 0.001 0.000 2.061 382 R HA -0.086 4.252 4.340 -0.003 0.000 0.230 382 R C 2.409 178.713 176.300 0.007 0.000 1.140 382 R CA 2.524 58.625 56.100 0.003 0.000 0.940 382 R CB -2.224 28.077 30.300 0.001 0.000 0.839 382 R HN 0.782 nan 8.270 nan 0.000 0.429 383 T N 1.704 116.262 114.554 0.007 0.000 2.718 383 T HA -0.227 4.121 4.350 -0.003 0.000 0.266 383 T C 1.961 176.670 174.700 0.015 0.000 1.033 383 T CA 1.636 63.744 62.100 0.012 0.000 1.151 383 T CB -0.417 68.458 68.868 0.012 0.000 0.853 383 T HN 0.338 nan 8.240 nan 0.000 0.466 384 L N 0.846 122.076 121.223 0.011 0.000 1.943 384 L HA -0.103 4.235 4.340 -0.003 0.000 0.215 384 L C 1.933 178.810 176.870 0.011 0.000 1.074 384 L CA 1.371 56.217 54.840 0.011 0.000 0.759 384 L CB -0.727 41.337 42.059 0.008 0.000 0.888 384 L HN 0.477 nan 8.230 nan 0.000 0.433 385 C N 0.566 119.872 119.300 0.010 0.000 3.031 385 C HA 0.560 5.018 4.460 -0.003 0.000 0.489 385 C C 0.804 175.802 174.990 0.014 0.000 1.020 385 C CA -0.597 58.427 59.018 0.010 0.000 1.104 385 C CB -2.255 25.490 27.740 0.007 0.000 1.470 385 C HN 0.518 nan 8.230 nan 0.000 0.583 386 G N 1.299 110.110 108.800 0.018 0.000 2.677 386 G HA2 0.599 4.557 3.960 -0.003 0.000 0.283 386 G HA3 0.599 4.557 3.960 -0.003 0.000 0.283 386 G C -0.820 174.100 174.900 0.034 0.000 1.221 386 G CA -0.385 44.731 45.100 0.026 0.000 0.851 386 G HN 0.329 nan 8.290 nan 0.000 0.504 387 T N 2.413 117.001 114.554 0.057 0.000 2.992 387 T HA 0.414 4.762 4.350 -0.003 0.000 0.299 387 T C -1.865 172.878 174.700 0.073 0.000 1.027 387 T CA -0.904 61.240 62.100 0.075 0.000 1.001 387 T CB 1.355 70.315 68.868 0.153 0.000 1.005 387 T HN 0.194 nan 8.240 nan 0.000 0.599 388 P HA 0.014 nan 4.420 nan 0.000 0.237 388 P C 1.537 178.817 177.300 -0.033 0.000 1.178 388 P CA 0.370 63.475 63.100 0.009 0.000 0.766 388 P CB -0.136 31.560 31.700 -0.006 0.000 0.876 389 T N -0.919 113.581 114.554 -0.091 0.000 2.684 389 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 389 T C 0.878 175.328 174.700 -0.417 0.000 1.032 389 T CA 1.779 63.701 62.100 -0.296 0.000 1.155 389 T CB -0.889 67.712 68.868 -0.446 0.000 0.857 389 T HN 0.283 nan 8.240 nan 0.000 0.457 390 Y N -0.577 119.721 120.300 -0.003 0.000 2.481 390 Y HA 0.460 5.008 4.550 -0.003 0.000 0.247 390 Y C 0.325 176.223 175.900 -0.004 0.000 1.151 390 Y CA -1.031 57.067 58.100 -0.003 0.000 1.238 390 Y CB 0.263 38.721 38.460 -0.003 0.000 1.179 390 Y HN 0.078 nan 8.280 nan 0.000 0.524 391 L N 2.027 123.311 121.223 0.101 0.000 2.477 391 L HA 0.383 4.721 4.340 -0.003 0.000 0.272 391 L C 0.627 177.520 176.870 0.038 0.000 1.157 391 L CA -0.712 54.166 54.840 0.063 0.000 0.889 391 L CB -0.445 41.638 42.059 0.039 0.000 1.158 391 L HN 0.199 nan 8.230 nan 0.000 0.473 392 A N 7.522 130.364 122.820 0.037 0.000 2.483 392 A HA 0.368 4.686 4.320 -0.003 0.000 0.238 392 A C -1.484 176.106 177.584 0.011 0.000 1.070 392 A CA -0.689 51.362 52.037 0.022 0.000 0.770 392 A CB -0.470 18.542 19.000 0.020 0.000 1.008 392 A HN 0.786 nan 8.150 nan 0.000 0.497 393 P HA -0.230 nan 4.420 nan 0.000 0.213 393 P C 1.378 178.677 177.300 -0.002 0.000 1.170 393 P CA 1.673 64.772 63.100 -0.001 0.000 0.902 393 P CB -0.072 31.626 31.700 -0.003 0.000 0.789 394 E N 0.060 120.258 120.200 -0.002 0.000 2.284 394 E HA -0.164 4.184 4.350 -0.003 0.000 0.200 394 E C 1.686 178.284 176.600 -0.003 0.000 1.008 394 E CA 1.548 57.945 56.400 -0.004 0.000 0.829 394 E CB -1.395 28.302 29.700 -0.005 0.000 0.744 394 E HN 0.145 nan 8.360 nan 0.000 0.491 395 V N 1.412 121.326 119.914 0.001 0.000 2.379 395 V HA -0.162 3.956 4.120 -0.003 0.000 0.243 395 V C 2.677 178.772 176.094 0.002 0.000 1.035 395 V CA 1.194 63.495 62.300 0.002 0.000 1.035 395 V CB -0.575 31.252 31.823 0.007 0.000 0.673 395 V HN 0.129 nan 8.190 nan 0.000 0.457 396 L N 0.005 121.229 121.223 0.001 0.000 2.042 396 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 396 L C 2.501 179.369 176.870 -0.004 0.000 1.076 396 L CA 1.155 55.994 54.840 -0.000 0.000 0.749 396 L CB -0.838 41.220 42.059 -0.002 0.000 0.893 396 L HN 0.178 nan 8.230 nan 0.000 0.432 397 V N -0.165 119.746 119.914 -0.006 0.000 2.490 397 V HA -0.266 3.852 4.120 -0.003 0.000 0.250 397 V C 2.727 178.814 176.094 -0.011 0.000 1.061 397 V CA 1.934 64.227 62.300 -0.011 0.000 1.064 397 V CB -0.501 31.314 31.823 -0.013 0.000 0.670 397 V HN 0.665 nan 8.190 nan 0.000 0.461 398 S N -0.346 115.349 115.700 -0.008 0.000 2.474 398 S HA -0.130 4.338 4.470 -0.003 0.000 0.235 398 S C 1.882 176.482 174.600 -0.001 0.000 0.997 398 S CA 1.453 59.649 58.200 -0.007 0.000 0.949 398 S CB -0.294 62.903 63.200 -0.004 0.000 0.766 398 S HN 0.334 nan 8.310 nan 0.000 0.517 399 V N 2.170 122.085 119.914 0.001 0.000 2.343 399 V HA -0.068 4.050 4.120 -0.003 0.000 0.247 399 V C 2.979 179.079 176.094 0.010 0.000 1.051 399 V CA 1.860 64.165 62.300 0.008 0.000 1.036 399 V CB -1.725 30.102 31.823 0.007 0.000 0.654 399 V HN 0.663 nan 8.190 nan 0.000 0.451 400 G N 0.201 108.997 108.800 -0.006 0.000 2.469 400 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 400 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 400 G C 1.624 176.500 174.900 -0.040 0.000 1.136 400 G CA 1.821 46.909 45.100 -0.021 0.000 0.759 400 G HN 0.605 nan 8.290 nan 0.000 0.562 401 T N -1.725 112.808 114.554 -0.034 0.000 3.014 401 T HA 0.577 4.925 4.350 -0.003 0.000 0.250 401 T C 1.376 176.107 174.700 0.051 0.000 1.060 401 T CA 0.441 62.510 62.100 -0.051 0.000 1.040 401 T CB 0.128 68.962 68.868 -0.057 0.000 0.971 401 T HN 0.454 nan 8.240 nan 0.000 0.497 402 A N 1.126 123.980 122.820 0.056 0.000 2.587 402 A HA 0.450 4.768 4.320 -0.003 0.000 0.233 402 A C 1.688 179.360 177.584 0.147 0.000 1.049 402 A CA 0.533 52.615 52.037 0.075 0.000 0.754 402 A CB -1.143 17.883 19.000 0.043 0.000 0.977 402 A HN 1.614 nan 8.150 nan 0.000 0.509 403 G N 0.102 108.963 108.800 0.101 0.000 2.132 403 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.228 403 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.228 403 G C -0.013 174.884 174.900 -0.006 0.000 1.000 403 G CA 0.777 45.904 45.100 0.044 0.000 0.693 403 G HN 1.011 nan 8.290 nan 0.000 0.515 404 Y N 0.169 120.448 120.300 -0.035 0.000 2.715 404 Y HA 0.265 4.814 4.550 -0.002 0.000 0.255 404 Y C 1.720 177.596 175.900 -0.041 0.000 1.139 404 Y CA -0.230 57.851 58.100 -0.032 0.000 1.151 404 Y CB 0.345 38.797 38.460 -0.014 0.000 1.201 404 Y HN 0.189 nan 8.280 nan 0.000 0.556 405 N N 0.629 119.340 118.700 0.020 0.000 2.244 405 N HA -0.159 4.579 4.740 -0.003 0.000 0.183 405 N C 1.918 177.408 175.510 -0.035 0.000 1.016 405 N CA 1.245 54.292 53.050 -0.004 0.000 0.866 405 N CB -0.188 38.282 38.487 -0.028 0.000 0.980 405 N HN 0.500 nan 8.380 nan 0.000 0.430 406 R N 0.762 121.176 120.500 -0.142 0.000 2.159 406 R HA 0.064 4.402 4.340 -0.003 0.000 0.237 406 R C 1.862 178.160 176.300 -0.004 0.000 1.131 406 R CA 1.336 57.274 56.100 -0.270 0.000 0.982 406 R CB -0.676 29.177 30.300 -0.745 0.000 0.868 406 R HN 0.074 nan 8.270 nan 0.000 0.453 407 A N 1.921 124.779 122.820 0.063 0.000 2.148 407 A HA -0.146 4.172 4.320 -0.003 0.000 0.222 407 A C 2.346 180.050 177.584 0.200 0.000 1.161 407 A CA 1.772 53.912 52.037 0.173 0.000 0.662 407 A CB -0.603 18.523 19.000 0.210 0.000 0.799 407 A HN 0.393 nan 8.150 nan 0.000 0.466 408 V N -3.490 116.515 119.914 0.151 0.000 2.951 408 V HA -0.036 4.082 4.120 -0.003 0.000 0.255 408 V C 1.370 177.602 176.094 0.229 0.000 1.088 408 V CA 1.758 64.154 62.300 0.161 0.000 1.109 408 V CB -0.407 31.460 31.823 0.073 0.000 0.724 408 V HN 0.356 nan 8.190 nan 0.000 0.471 409 D N 0.021 120.560 120.400 0.231 0.000 2.289 409 D HA 0.018 4.656 4.640 -0.003 0.000 0.207 409 D C 2.001 178.424 176.300 0.205 0.000 0.966 409 D CA 1.359 55.490 54.000 0.217 0.000 0.868 409 D CB 0.141 41.097 40.800 0.261 0.000 0.943 409 D HN 0.583 nan 8.370 nan 0.000 0.514 410 C N 0.364 119.817 119.300 0.255 0.000 2.475 410 C HA -0.022 4.436 4.460 -0.003 0.000 0.279 410 C C 2.474 177.617 174.990 0.255 0.000 1.322 410 C CA -0.587 58.576 59.018 0.241 0.000 1.734 410 C CB -0.798 27.099 27.740 0.263 0.000 2.005 410 C HN 0.508 nan 8.230 nan 0.000 0.495 411 W N 2.133 123.495 121.300 0.103 0.000 2.315 411 W HA -0.217 4.439 4.660 -0.007 0.000 0.323 411 W C 2.255 178.822 176.519 0.080 0.000 1.233 411 W CA 2.162 59.551 57.345 0.073 0.000 1.267 411 W CB -0.712 28.770 29.460 0.036 0.000 1.160 411 W HN 0.284 nan 8.180 nan 0.000 0.474 412 S N 1.344 117.198 115.700 0.257 0.000 2.383 412 S HA -0.204 4.264 4.470 -0.003 0.000 0.229 412 S C 1.905 176.548 174.600 0.070 0.000 1.030 412 S CA 1.607 59.892 58.200 0.141 0.000 1.002 412 S CB -0.686 62.610 63.200 0.159 0.000 0.829 412 S HN 0.278 nan 8.310 nan 0.000 0.467 413 L N 0.921 122.214 121.223 0.116 0.000 2.056 413 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 413 L C 2.773 179.777 176.870 0.223 0.000 1.078 413 L CA 1.160 56.136 54.840 0.227 0.000 0.749 413 L CB -1.160 41.046 42.059 0.244 0.000 0.901 413 L HN 0.424 nan 8.230 nan 0.000 0.433 414 G N -0.245 108.577 108.800 0.037 0.000 2.459 414 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 414 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 414 G C 1.584 176.362 174.900 -0.204 0.000 1.183 414 G CA 1.024 46.032 45.100 -0.154 0.000 0.776 414 G HN 0.179 nan 8.290 nan 0.000 0.552 415 V N 1.347 121.094 119.914 -0.278 0.000 2.324 415 V HA -0.226 3.892 4.120 -0.003 0.000 0.250 415 V C 2.816 178.893 176.094 -0.029 0.000 1.060 415 V CA 1.789 63.976 62.300 -0.189 0.000 1.042 415 V CB -0.439 31.300 31.823 -0.140 0.000 0.650 415 V HN 0.416 nan 8.190 nan 0.000 0.450 416 I N -0.722 119.864 120.570 0.027 0.000 2.179 416 I HA -0.234 3.934 4.170 -0.003 0.000 0.242 416 I C 2.432 178.585 176.117 0.059 0.000 1.088 416 I CA 1.377 62.728 61.300 0.084 0.000 1.357 416 I CB -0.463 37.625 38.000 0.146 0.000 1.051 416 I HN 0.322 nan 8.210 nan 0.000 0.409 417 L N 0.696 121.904 121.223 -0.025 0.000 2.079 417 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 417 L C 2.261 179.041 176.870 -0.150 0.000 1.081 417 L CA 1.747 56.434 54.840 -0.255 0.000 0.752 417 L CB -0.885 40.721 42.059 -0.754 0.000 0.896 417 L HN 0.133 nan 8.230 nan 0.000 0.433 418 F N 0.103 119.920 119.950 -0.221 0.000 2.010 418 F HA -0.280 4.244 4.527 -0.005 0.000 0.296 418 F C 2.337 178.018 175.800 -0.198 0.000 1.146 418 F CA 2.348 60.264 58.000 -0.140 0.000 1.181 418 F CB -0.299 38.567 39.000 -0.223 0.000 0.965 418 F HN 0.039 nan 8.300 nan 0.000 0.480 419 I N -0.212 120.490 120.570 0.220 0.000 2.181 419 I HA -0.473 3.695 4.170 -0.003 0.000 0.247 419 I C 2.592 178.659 176.117 -0.083 0.000 1.081 419 I CA 1.556 62.885 61.300 0.048 0.000 1.340 419 I CB -1.054 36.974 38.000 0.046 0.000 1.036 419 I HN 0.373 nan 8.210 nan 0.000 0.417 420 C N 0.592 119.853 119.300 -0.064 0.000 2.413 420 C HA -0.158 4.300 4.460 -0.003 0.000 0.278 420 C C 2.775 177.659 174.990 -0.177 0.000 1.224 420 C CA 0.718 59.692 59.018 -0.073 0.000 1.732 420 C CB -1.017 26.725 27.740 0.004 0.000 2.050 420 C HN 0.459 nan 8.230 nan 0.000 0.463 421 L N 1.302 122.360 121.223 -0.275 0.000 2.046 421 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 421 L C 2.734 179.219 176.870 -0.642 0.000 1.077 421 L CA 2.154 56.745 54.840 -0.415 0.000 0.747 421 L CB -0.645 41.135 42.059 -0.464 0.000 0.896 421 L HN 0.575 nan 8.230 nan 0.000 0.432 422 S N -1.598 113.610 115.700 -0.820 0.000 2.398 422 S HA 0.189 4.657 4.470 -0.003 0.000 0.220 422 S C 1.580 175.970 174.600 -0.350 0.000 1.046 422 S CA 0.710 58.368 58.200 -0.904 0.000 0.953 422 S CB 0.831 63.248 63.200 -1.305 0.000 0.856 422 S HN 0.455 nan 8.310 nan 0.000 0.506 423 G N 0.184 108.854 108.800 -0.217 0.000 2.380 423 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.197 423 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.197 423 G C -0.055 174.878 174.900 0.054 0.000 1.001 423 G CA -0.040 45.020 45.100 -0.067 0.000 0.668 423 G HN 1.077 nan 8.290 nan 0.000 0.483 424 Y N 0.400 120.691 120.300 -0.015 0.000 2.536 424 Y HA 0.849 5.396 4.550 -0.005 0.000 0.347 424 Y C -2.744 173.323 175.900 0.280 0.000 1.000 424 Y CA -3.047 55.112 58.100 0.098 0.000 1.051 424 Y CB 1.602 40.123 38.460 0.102 0.000 1.259 424 Y HN 0.038 nan 8.280 nan 0.000 0.468 425 P HA 0.129 nan 4.420 nan 0.000 0.271 425 P C -2.402 174.764 177.300 -0.223 0.000 1.216 425 P CA -1.332 61.764 63.100 -0.007 0.000 0.771 425 P CB 1.468 33.220 31.700 0.087 0.000 0.864 426 P HA 0.013 nan 4.420 nan 0.000 0.218 426 P C -0.188 176.525 177.300 -0.978 0.000 1.152 426 P CA 1.358 63.500 63.100 -1.597 0.000 0.826 426 P CB 0.015 30.363 31.700 -2.253 0.000 0.790 427 F N -0.054 119.817 119.950 -0.131 0.000 2.564 427 F HA 0.360 4.883 4.527 -0.006 0.000 0.361 427 F C 0.747 176.582 175.800 0.060 0.000 1.161 427 F CA -0.810 57.206 58.000 0.026 0.000 1.198 427 F CB 0.193 39.230 39.000 0.062 0.000 1.424 427 F HN -0.182 nan 8.300 nan 0.000 0.517 428 S N -0.420 115.403 115.700 0.205 0.000 2.786 428 S HA 0.536 5.005 4.470 -0.003 0.000 0.307 428 S C 0.401 175.108 174.600 0.178 0.000 1.121 428 S CA -0.827 57.487 58.200 0.191 0.000 0.975 428 S CB 1.799 65.114 63.200 0.192 0.000 1.220 428 S HN 0.524 nan 8.310 nan 0.000 0.550 429 E N -0.669 119.628 120.200 0.163 0.000 2.501 429 E HA 0.098 4.446 4.350 -0.003 0.000 0.200 429 E C -0.746 175.945 176.600 0.152 0.000 1.016 429 E CA -0.078 56.402 56.400 0.135 0.000 0.921 429 E CB 0.069 29.833 29.700 0.107 0.000 1.034 429 E HN 0.659 nan 8.360 nan 0.000 0.468 430 H N 1.927 121.038 119.070 0.068 0.000 3.017 430 H HA 0.106 4.660 4.556 -0.003 0.000 0.276 430 H C -0.347 175.003 175.328 0.037 0.000 1.062 430 H CA 0.291 56.369 56.048 0.049 0.000 1.486 430 H CB -0.305 29.488 29.762 0.053 0.000 1.507 430 H HN -0.015 nan 8.280 nan 0.000 0.508 431 R N 2.278 122.631 120.500 -0.245 0.000 3.144 431 R HA -0.167 4.171 4.340 -0.003 0.000 0.255 431 R C -0.821 175.421 176.300 -0.097 0.000 0.949 431 R CA 0.997 56.952 56.100 -0.241 0.000 0.649 431 R CB -1.960 28.092 30.300 -0.413 0.000 1.229 431 R HN 0.795 nan 8.270 nan 0.000 0.440 432 T N -1.691 112.842 114.554 -0.034 0.000 3.289 432 T HA 0.248 4.596 4.350 -0.003 0.000 0.370 432 T C -0.180 174.529 174.700 0.016 0.000 1.546 432 T CA -0.719 61.381 62.100 0.000 0.000 1.144 432 T CB 1.731 70.617 68.868 0.030 0.000 1.379 432 T HN 0.312 nan 8.240 nan 0.000 0.478 433 Q N 1.767 121.576 119.800 0.015 0.000 2.319 433 Q HA 0.337 4.675 4.340 -0.003 0.000 0.209 433 Q C 0.710 176.725 176.000 0.025 0.000 0.884 433 Q CA -0.070 55.743 55.803 0.017 0.000 0.938 433 Q CB 1.172 29.915 28.738 0.009 0.000 1.098 433 Q HN 0.513 nan 8.270 nan 0.000 0.517 434 V N 1.851 121.785 119.914 0.033 0.000 2.530 434 V HA 0.195 4.313 4.120 -0.003 0.000 0.282 434 V C 0.346 176.472 176.094 0.052 0.000 1.048 434 V CA -0.397 61.927 62.300 0.040 0.000 0.997 434 V CB 1.057 32.908 31.823 0.047 0.000 0.987 434 V HN 0.439 nan 8.190 nan 0.000 0.477 435 S N 6.309 122.035 115.700 0.043 0.000 2.589 435 S HA -0.000 4.468 4.470 -0.003 0.000 0.256 435 S C 0.793 175.432 174.600 0.064 0.000 1.383 435 S CA 0.491 58.718 58.200 0.044 0.000 0.983 435 S CB 0.554 63.770 63.200 0.028 0.000 0.908 435 S HN 0.911 nan 8.310 nan 0.000 0.572 436 L N 1.014 122.273 121.223 0.060 0.000 2.127 436 L HA 0.203 4.541 4.340 -0.003 0.000 0.203 436 L C 2.535 179.425 176.870 0.035 0.000 1.080 436 L CA 1.846 56.731 54.840 0.077 0.000 0.768 436 L CB -1.285 40.819 42.059 0.076 0.000 0.924 436 L HN 0.977 nan 8.230 nan 0.000 0.444 437 K N -0.752 119.652 120.400 0.006 0.000 2.160 437 K HA -0.227 4.091 4.320 -0.003 0.000 0.206 437 K C 1.389 177.972 176.600 -0.027 0.000 1.047 437 K CA 1.954 58.223 56.287 -0.029 0.000 0.930 437 K CB -0.073 32.411 32.500 -0.028 0.000 0.720 437 K HN 0.338 nan 8.250 nan 0.000 0.450 438 D N 0.408 120.813 120.400 0.009 0.000 2.183 438 D HA -0.073 4.565 4.640 -0.003 0.000 0.205 438 D C 1.982 178.316 176.300 0.056 0.000 0.962 438 D CA 0.797 54.809 54.000 0.020 0.000 0.849 438 D CB -0.011 40.803 40.800 0.024 0.000 0.978 438 D HN 0.347 nan 8.370 nan 0.000 0.488 439 Q N 0.227 120.093 119.800 0.110 0.000 2.096 439 Q HA -0.123 4.215 4.340 -0.003 0.000 0.204 439 Q C 2.309 178.429 176.000 0.200 0.000 0.982 439 Q CA 0.986 56.935 55.803 0.243 0.000 0.850 439 Q CB 0.039 29.019 28.738 0.403 0.000 0.901 439 Q HN 0.350 nan 8.270 nan 0.000 0.422 440 I N 0.604 121.127 120.570 -0.078 0.000 2.233 440 I HA -0.224 3.944 4.170 -0.003 0.000 0.243 440 I C 2.701 178.701 176.117 -0.194 0.000 1.093 440 I CA 1.537 62.610 61.300 -0.379 0.000 1.380 440 I CB -0.604 37.137 38.000 -0.431 0.000 1.067 440 I HN 0.366 nan 8.210 nan 0.000 0.413 441 T N -1.338 113.133 114.554 -0.138 0.000 2.708 441 T HA -0.204 4.144 4.350 -0.003 0.000 0.266 441 T C 2.081 176.762 174.700 -0.032 0.000 1.037 441 T CA 1.571 63.602 62.100 -0.116 0.000 1.146 441 T CB -0.844 67.969 68.868 -0.093 0.000 0.865 441 T HN 0.428 nan 8.240 nan 0.000 0.435 442 S N 1.495 117.208 115.700 0.023 0.000 2.383 442 S HA 0.148 4.616 4.470 -0.003 0.000 0.229 442 S C 2.268 176.947 174.600 0.131 0.000 1.030 442 S CA 1.645 59.884 58.200 0.065 0.000 1.002 442 S CB -1.292 61.952 63.200 0.073 0.000 0.829 442 S HN 1.604 nan 8.310 nan 0.000 0.467 443 G N -0.258 108.683 108.800 0.235 0.000 2.217 443 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.246 443 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.246 443 G C 0.163 175.370 174.900 0.512 0.000 0.990 443 G CA 0.248 45.601 45.100 0.422 0.000 0.627 443 G HN 0.725 nan 8.290 nan 0.000 0.522 444 K N 0.800 121.379 120.400 0.297 0.000 2.315 444 K HA 0.518 4.836 4.320 -0.003 0.000 0.291 444 K C -0.027 176.646 176.600 0.123 0.000 1.074 444 K CA 0.012 56.338 56.287 0.066 0.000 0.936 444 K CB -0.446 32.058 32.500 0.007 0.000 1.049 444 K HN 0.689 nan 8.250 nan 0.000 0.471 445 Y N -0.436 119.860 120.300 -0.007 0.000 2.360 445 Y HA 0.460 5.008 4.550 -0.003 0.000 0.337 445 Y C 0.368 176.225 175.900 -0.072 0.000 1.039 445 Y CA -2.025 55.871 58.100 -0.340 0.000 1.109 445 Y CB 0.613 38.577 38.460 -0.826 0.000 1.201 445 Y HN 0.482 nan 8.280 nan 0.000 0.458 446 N N 3.176 121.924 118.700 0.079 0.000 2.348 446 N HA -0.148 4.590 4.740 -0.003 0.000 0.286 446 N C -1.534 174.298 175.510 0.536 0.000 1.371 446 N CA 0.294 53.484 53.050 0.234 0.000 0.966 446 N CB -0.499 38.140 38.487 0.253 0.000 1.356 446 N HN 0.674 nan 8.380 nan 0.000 0.490 447 F N 5.715 125.800 119.950 0.225 0.000 2.334 447 F HA 0.469 4.995 4.527 -0.001 0.000 0.367 447 F C -0.394 175.556 175.800 0.250 0.000 1.115 447 F CA -1.327 56.852 58.000 0.298 0.000 1.116 447 F CB 0.338 39.359 39.000 0.036 0.000 1.230 447 F HN 0.314 nan 8.300 nan 0.000 0.484 448 I N 9.830 130.304 120.570 -0.160 0.000 2.282 448 I HA 0.231 4.399 4.170 -0.003 0.000 0.290 448 I C -1.670 174.178 176.117 -0.448 0.000 1.090 448 I CA -1.776 59.331 61.300 -0.323 0.000 1.231 448 I CB 1.087 38.920 38.000 -0.280 0.000 1.434 448 I HN 0.468 nan 8.210 nan 0.000 0.487 449 P HA -0.108 nan 4.420 nan 0.000 0.225 449 P C 0.988 178.227 177.300 -0.102 0.000 1.148 449 P CA 0.974 63.807 63.100 -0.445 0.000 0.779 449 P CB 0.350 31.904 31.700 -0.244 0.000 0.780 450 E N -0.532 119.593 120.200 -0.124 0.000 2.028 450 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 450 E C 2.010 178.567 176.600 -0.071 0.000 0.988 450 E CA 1.118 57.470 56.400 -0.081 0.000 0.799 450 E CB -1.233 28.407 29.700 -0.100 0.000 0.755 450 E HN 0.009 nan 8.360 nan 0.000 0.447 451 V N -0.441 119.407 119.914 -0.110 0.000 2.295 451 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 451 V C 1.771 177.756 176.094 -0.183 0.000 1.049 451 V CA 1.747 63.942 62.300 -0.176 0.000 1.024 451 V CB -0.678 30.996 31.823 -0.248 0.000 0.648 451 V HN 0.397 nan 8.190 nan 0.000 0.447 452 W N 0.085 121.352 121.300 -0.055 0.000 2.525 452 W HA 0.104 4.766 4.660 0.002 0.000 0.259 452 W C 2.466 178.993 176.519 0.013 0.000 1.253 452 W CA 0.828 58.175 57.345 0.003 0.000 1.262 452 W CB -0.270 29.303 29.460 0.189 0.000 1.122 452 W HN 0.190 nan 8.180 nan 0.000 0.607 453 A N 0.440 123.372 122.820 0.187 0.000 2.067 453 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 453 A C 1.671 179.295 177.584 0.067 0.000 1.158 453 A CA 1.390 53.500 52.037 0.121 0.000 0.661 453 A CB -0.481 18.559 19.000 0.066 0.000 0.801 453 A HN 0.422 nan 8.150 nan 0.000 0.452 454 E N -0.355 119.858 120.200 0.021 0.000 2.358 454 E HA 0.056 4.404 4.350 -0.003 0.000 0.195 454 E C -0.253 176.344 176.600 -0.006 0.000 1.010 454 E CA 0.181 56.572 56.400 -0.014 0.000 0.856 454 E CB -0.022 29.639 29.700 -0.064 0.000 0.795 454 E HN 0.382 nan 8.360 nan 0.000 0.504 455 V N 2.088 122.018 119.914 0.027 0.000 2.481 455 V HA 0.081 4.199 4.120 -0.003 0.000 0.286 455 V C 0.513 176.655 176.094 0.079 0.000 1.042 455 V CA -0.793 61.531 62.300 0.040 0.000 0.928 455 V CB 1.596 33.452 31.823 0.056 0.000 0.986 455 V HN 0.184 nan 8.190 nan 0.000 0.462 456 S N 3.338 119.068 115.700 0.050 0.000 2.572 456 S HA 0.195 4.663 4.470 -0.003 0.000 0.267 456 S C 1.267 175.874 174.600 0.011 0.000 1.361 456 S CA 0.635 58.865 58.200 0.050 0.000 1.009 456 S CB 1.117 64.377 63.200 0.099 0.000 0.888 456 S HN 1.026 nan 8.310 nan 0.000 0.553 457 E N 1.764 121.973 120.200 0.016 0.000 2.112 457 E HA -0.022 4.326 4.350 -0.003 0.000 0.190 457 E C 1.879 178.459 176.600 -0.034 0.000 0.979 457 E CA 1.426 57.815 56.400 -0.019 0.000 0.814 457 E CB -0.843 28.855 29.700 -0.004 0.000 0.762 457 E HN 0.855 nan 8.360 nan 0.000 0.460 458 K N 0.027 120.447 120.400 0.034 0.000 2.032 458 K HA -0.054 4.264 4.320 -0.003 0.000 0.209 458 K C 2.564 179.138 176.600 -0.044 0.000 1.048 458 K CA 1.293 57.657 56.287 0.129 0.000 0.927 458 K CB -0.290 32.380 32.500 0.283 0.000 0.712 458 K HN 0.379 nan 8.250 nan 0.000 0.441 459 A N 1.284 123.833 122.820 -0.453 0.000 1.828 459 A HA -0.190 4.128 4.320 -0.003 0.000 0.215 459 A C 2.112 179.274 177.584 -0.704 0.000 1.203 459 A CA 1.543 52.868 52.037 -1.185 0.000 0.614 459 A CB -0.904 17.416 19.000 -1.133 0.000 0.844 459 A HN 0.289 nan 8.150 nan 0.000 0.445 460 L N 0.461 121.431 121.223 -0.422 0.000 2.137 460 L HA -0.238 4.100 4.340 -0.003 0.000 0.213 460 L C 1.898 178.517 176.870 -0.419 0.000 1.085 460 L CA 2.909 57.487 54.840 -0.436 0.000 0.760 460 L CB -0.738 41.087 42.059 -0.390 0.000 0.893 460 L HN 0.574 nan 8.230 nan 0.000 0.434 461 D N -1.258 118.972 120.400 -0.285 0.000 2.117 461 D HA -0.239 4.399 4.640 -0.003 0.000 0.197 461 D C 2.073 178.187 176.300 -0.311 0.000 0.987 461 D CA 1.443 55.328 54.000 -0.193 0.000 0.829 461 D CB -0.102 40.717 40.800 0.030 0.000 0.961 461 D HN 0.342 nan 8.370 nan 0.000 0.460 462 L N 0.003 120.921 121.223 -0.508 0.000 2.005 462 L HA -0.066 4.272 4.340 -0.003 0.000 0.207 462 L C 2.265 178.832 176.870 -0.505 0.000 1.072 462 L CA 1.344 55.754 54.840 -0.717 0.000 0.744 462 L CB -0.790 40.770 42.059 -0.831 0.000 0.895 462 L HN 0.029 nan 8.230 nan 0.000 0.433 463 V N 0.327 119.936 119.914 -0.509 0.000 2.317 463 V HA -0.378 3.740 4.120 -0.003 0.000 0.251 463 V C 2.663 178.501 176.094 -0.427 0.000 1.065 463 V CA 2.260 64.290 62.300 -0.449 0.000 1.049 463 V CB -1.005 30.539 31.823 -0.464 0.000 0.651 463 V HN 0.488 nan 8.190 nan 0.000 0.450 464 K N -0.010 120.135 120.400 -0.426 0.000 2.148 464 K HA -0.140 4.178 4.320 -0.003 0.000 0.204 464 K C 2.105 178.533 176.600 -0.286 0.000 1.050 464 K CA 1.186 57.265 56.287 -0.347 0.000 0.942 464 K CB -0.182 32.147 32.500 -0.285 0.000 0.724 464 K HN 0.470 nan 8.250 nan 0.000 0.446 465 K N 0.468 120.640 120.400 -0.379 0.000 2.361 465 K HA 0.075 4.393 4.320 -0.003 0.000 0.196 465 K C 1.882 178.312 176.600 -0.283 0.000 1.039 465 K CA 0.288 56.291 56.287 -0.473 0.000 1.001 465 K CB 0.233 32.103 32.500 -1.051 0.000 0.795 465 K HN 0.046 nan 8.250 nan 0.000 0.495 466 L N 0.287 121.392 121.223 -0.197 0.000 2.298 466 L HA 0.045 4.383 4.340 -0.003 0.000 0.209 466 L C 1.242 178.072 176.870 -0.066 0.000 1.084 466 L CA 0.432 55.253 54.840 -0.031 0.000 0.816 466 L CB 0.113 42.157 42.059 -0.025 0.000 0.967 466 L HN 0.076 nan 8.230 nan 0.000 0.460 467 L N 1.141 122.227 121.223 -0.228 0.000 2.939 467 L HA 0.148 4.486 4.340 -0.003 0.000 0.239 467 L C -0.324 176.610 176.870 0.107 0.000 1.325 467 L CA -0.419 54.216 54.840 -0.343 0.000 1.170 467 L CB -0.059 41.665 42.059 -0.558 0.000 1.538 467 L HN -0.036 nan 8.230 nan 0.000 0.452 468 V N 0.114 120.163 119.914 0.224 0.000 2.530 468 V HA 0.024 4.142 4.120 -0.003 0.000 0.282 468 V C 1.470 177.789 176.094 0.376 0.000 1.048 468 V CA -0.099 62.354 62.300 0.255 0.000 0.997 468 V CB 1.971 33.887 31.823 0.155 0.000 0.987 468 V HN 0.169 nan 8.190 nan 0.000 0.477 469 V N 2.624 122.696 119.914 0.264 0.000 2.295 469 V HA -0.126 3.992 4.120 -0.003 0.000 0.246 469 V C 1.201 177.304 176.094 0.016 0.000 1.049 469 V CA 1.664 64.023 62.300 0.097 0.000 1.024 469 V CB -0.349 31.503 31.823 0.049 0.000 0.648 469 V HN 1.025 nan 8.190 nan 0.000 0.447 470 D N 0.547 120.972 120.400 0.042 0.000 2.346 470 D HA 0.079 4.717 4.640 -0.003 0.000 0.260 470 D C -1.622 174.701 176.300 0.038 0.000 1.252 470 D CA -2.173 51.832 54.000 0.009 0.000 0.895 470 D CB 1.574 42.377 40.800 0.006 0.000 1.097 470 D HN 0.138 nan 8.370 nan 0.000 0.489 471 P HA -0.095 nan 4.420 nan 0.000 0.220 471 P C 0.897 178.256 177.300 0.098 0.000 1.148 471 P CA 1.048 64.197 63.100 0.083 0.000 0.803 471 P CB 0.258 31.994 31.700 0.060 0.000 0.782 472 K N -0.440 119.901 120.400 -0.098 0.000 2.217 472 K HA 0.054 4.372 4.320 -0.003 0.000 0.202 472 K C 2.012 178.634 176.600 0.037 0.000 1.051 472 K CA 1.340 57.489 56.287 -0.231 0.000 0.952 472 K CB -0.381 31.851 32.500 -0.447 0.000 0.736 472 K HN 0.082 nan 8.250 nan 0.000 0.453 473 A N 1.504 124.362 122.820 0.064 0.000 1.984 473 A HA -0.023 4.295 4.320 -0.003 0.000 0.214 473 A C 1.176 178.885 177.584 0.207 0.000 1.173 473 A CA -0.024 52.086 52.037 0.123 0.000 0.673 473 A CB -0.158 18.894 19.000 0.087 0.000 0.830 473 A HN 0.143 nan 8.150 nan 0.000 0.453 474 R N -0.731 119.898 120.500 0.214 0.000 2.740 474 R HA 0.040 4.378 4.340 -0.003 0.000 0.263 474 R C -0.938 175.593 176.300 0.385 0.000 0.997 474 R CA -0.162 56.103 56.100 0.275 0.000 1.108 474 R CB -0.025 30.440 30.300 0.275 0.000 0.969 474 R HN 0.214 nan 8.270 nan 0.000 0.431 475 F N 1.803 121.833 119.950 0.133 0.000 2.518 475 F HA 0.019 4.545 4.527 -0.002 0.000 0.359 475 F C 1.081 176.966 175.800 0.141 0.000 1.118 475 F CA 0.131 58.208 58.000 0.128 0.000 1.287 475 F CB 0.833 39.900 39.000 0.112 0.000 1.132 475 F HN 0.554 nan 8.300 nan 0.000 0.587 476 T N -1.072 113.546 114.554 0.107 0.000 2.824 476 T HA 0.228 4.576 4.350 -0.003 0.000 0.277 476 T C 1.344 176.084 174.700 0.067 0.000 0.975 476 T CA 0.027 62.182 62.100 0.091 0.000 0.966 476 T CB 0.951 69.833 68.868 0.024 0.000 1.054 476 T HN 0.642 nan 8.240 nan 0.000 0.533 477 T N -0.610 113.986 114.554 0.070 0.000 2.803 477 T HA -0.139 4.209 4.350 -0.003 0.000 0.269 477 T C 1.474 176.173 174.700 -0.002 0.000 1.052 477 T CA 1.609 63.717 62.100 0.015 0.000 1.136 477 T CB -0.593 68.241 68.868 -0.056 0.000 0.864 477 T HN 0.747 nan 8.240 nan 0.000 0.467 478 E N 1.560 121.746 120.200 -0.023 0.000 2.051 478 E HA -0.027 4.321 4.350 -0.003 0.000 0.189 478 E C 2.394 178.944 176.600 -0.082 0.000 0.979 478 E CA 1.088 57.467 56.400 -0.035 0.000 0.803 478 E CB -0.242 29.437 29.700 -0.035 0.000 0.761 478 E HN 0.673 nan 8.360 nan 0.000 0.451 479 E N 0.761 120.821 120.200 -0.233 0.000 2.153 479 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 479 E C 2.012 178.414 176.600 -0.330 0.000 0.988 479 E CA 0.929 57.014 56.400 -0.525 0.000 0.811 479 E CB -0.172 28.773 29.700 -1.258 0.000 0.746 479 E HN 0.266 nan 8.360 nan 0.000 0.466 480 A N 1.315 124.120 122.820 -0.026 0.000 1.897 480 A HA -0.086 4.232 4.320 -0.003 0.000 0.215 480 A C 2.175 179.946 177.584 0.312 0.000 1.181 480 A CA 0.781 53.029 52.037 0.351 0.000 0.620 480 A CB -0.478 18.743 19.000 0.368 0.000 0.821 480 A HN 0.125 nan 8.150 nan 0.000 0.443 481 L N -0.955 120.375 121.223 0.177 0.000 2.275 481 L HA -0.095 4.243 4.340 -0.003 0.000 0.215 481 L C 2.461 179.438 176.870 0.178 0.000 1.119 481 L CA 0.865 55.815 54.840 0.184 0.000 0.790 481 L CB -0.247 41.880 42.059 0.113 0.000 0.919 481 L HN 0.341 nan 8.230 nan 0.000 0.443 482 R N -1.911 118.676 120.500 0.145 0.000 2.300 482 R HA 0.035 4.373 4.340 -0.003 0.000 0.199 482 R C 0.726 177.138 176.300 0.187 0.000 0.920 482 R CA -0.165 56.008 56.100 0.121 0.000 1.046 482 R CB -0.145 30.187 30.300 0.054 0.000 0.984 482 R HN 0.278 nan 8.270 nan 0.000 0.493 483 H N 2.329 121.524 119.070 0.209 0.000 2.848 483 H HA 0.019 4.572 4.556 -0.005 0.000 0.341 483 H C -1.667 173.791 175.328 0.216 0.000 1.060 483 H CA -1.377 54.837 56.048 0.276 0.000 1.444 483 H CB 1.460 31.465 29.762 0.405 0.000 1.446 483 H HN -0.202 nan 8.280 nan 0.000 0.583 484 P HA -0.255 nan 4.420 nan 0.000 0.222 484 P C 1.352 178.761 177.300 0.182 0.000 1.157 484 P CA 1.782 64.831 63.100 -0.086 0.000 0.905 484 P CB -0.312 31.239 31.700 -0.249 0.000 0.792 485 W N -0.216 121.257 121.300 0.290 0.000 2.387 485 W HA -0.093 4.566 4.660 -0.001 0.000 0.272 485 W C 1.585 178.199 176.519 0.158 0.000 1.224 485 W CA 1.357 58.855 57.345 0.255 0.000 1.210 485 W CB -0.694 28.944 29.460 0.297 0.000 1.125 485 W HN -0.108 nan 8.180 nan 0.000 0.572 486 L N 0.620 121.947 121.223 0.175 0.000 2.693 486 L HA 0.136 4.474 4.340 -0.003 0.000 0.235 486 L C 0.690 177.501 176.870 -0.099 0.000 1.127 486 L CA -0.010 54.801 54.840 -0.048 0.000 0.914 486 L CB -0.284 41.859 42.059 0.142 0.000 1.193 486 L HN -0.309 nan 8.230 nan 0.000 0.502 487 Q N 1.407 121.183 119.800 -0.039 0.000 3.006 487 Q HA 0.184 4.522 4.340 -0.003 0.000 0.260 487 Q C -0.724 175.219 176.000 -0.094 0.000 1.356 487 Q CA 0.197 55.967 55.803 -0.055 0.000 1.070 487 Q CB 0.052 28.784 28.738 -0.010 0.000 1.507 487 Q HN 0.050 nan 8.270 nan 0.000 0.568 488 D N 0.737 121.039 120.400 -0.163 0.000 2.358 488 D HA 0.101 4.739 4.640 -0.003 0.000 0.253 488 D C 0.327 176.528 176.300 -0.165 0.000 1.288 488 D CA -0.325 53.575 54.000 -0.168 0.000 0.950 488 D CB 1.042 41.695 40.800 -0.245 0.000 1.197 488 D HN -0.030 nan 8.370 nan 0.000 0.550 489 E N 1.801 121.938 120.200 -0.105 0.000 2.338 489 E HA -0.076 4.272 4.350 -0.003 0.000 0.197 489 E C 0.853 177.411 176.600 -0.070 0.000 1.007 489 E CA 0.894 57.245 56.400 -0.081 0.000 0.849 489 E CB 0.360 30.031 29.700 -0.048 0.000 0.774 489 E HN 0.490 nan 8.360 nan 0.000 0.506 490 D N -0.338 120.017 120.400 -0.075 0.000 2.110 490 D HA -0.144 4.494 4.640 -0.003 0.000 0.202 490 D C 1.859 178.125 176.300 -0.057 0.000 0.975 490 D CA 0.754 54.722 54.000 -0.054 0.000 0.839 490 D CB -0.314 40.456 40.800 -0.050 0.000 0.996 490 D HN 0.222 nan 8.370 nan 0.000 0.464 491 M N 1.520 121.056 119.600 -0.105 0.000 2.106 491 M HA -0.209 4.269 4.480 -0.003 0.000 0.259 491 M C 1.626 177.877 176.300 -0.081 0.000 1.068 491 M CA 1.639 56.870 55.300 -0.114 0.000 1.100 491 M CB -0.304 32.161 32.600 -0.224 0.000 1.351 491 M HN -0.113 nan 8.290 nan 0.000 0.404 492 K N -0.882 119.423 120.400 -0.159 0.000 2.097 492 K HA -0.155 4.163 4.320 -0.003 0.000 0.205 492 K C 2.237 178.894 176.600 0.094 0.000 1.050 492 K CA 1.570 57.816 56.287 -0.068 0.000 0.938 492 K CB -0.353 32.055 32.500 -0.152 0.000 0.718 492 K HN 0.300 nan 8.250 nan 0.000 0.442 493 R N 1.871 122.388 120.500 0.028 0.000 2.081 493 R HA -0.115 4.223 4.340 -0.003 0.000 0.235 493 R C 2.070 178.401 176.300 0.051 0.000 1.131 493 R CA 1.924 58.043 56.100 0.032 0.000 0.960 493 R CB -0.393 29.910 30.300 0.005 0.000 0.856 493 R HN 0.271 nan 8.270 nan 0.000 0.436 494 K N -1.225 119.214 120.400 0.064 0.000 2.097 494 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 494 K C 2.023 178.705 176.600 0.137 0.000 1.049 494 K CA 2.033 58.367 56.287 0.079 0.000 0.933 494 K CB -0.392 32.152 32.500 0.073 0.000 0.717 494 K HN 0.469 nan 8.250 nan 0.000 0.442 495 F N 1.307 121.284 119.950 0.045 0.000 2.113 495 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 495 F C 2.278 178.113 175.800 0.057 0.000 1.103 495 F CA 0.939 58.990 58.000 0.086 0.000 1.248 495 F CB 0.002 39.109 39.000 0.178 0.000 0.999 495 F HN 0.035 nan 8.300 nan 0.000 0.475 496 Q N 1.227 120.969 119.800 -0.097 0.000 1.935 496 Q HA -0.272 4.066 4.340 -0.003 0.000 0.212 496 Q C 1.893 177.789 176.000 -0.174 0.000 1.008 496 Q CA 2.242 57.933 55.803 -0.187 0.000 0.868 496 Q CB -1.222 27.489 28.738 -0.044 0.000 0.946 496 Q HN 0.439 nan 8.270 nan 0.000 0.418 497 D N 0.353 120.707 120.400 -0.076 0.000 2.192 497 D HA -0.208 4.430 4.640 -0.003 0.000 0.189 497 D C 2.114 178.369 176.300 -0.075 0.000 1.007 497 D CA 1.102 55.068 54.000 -0.056 0.000 0.859 497 D CB -0.533 40.257 40.800 -0.016 0.000 0.936 497 D HN 0.192 nan 8.370 nan 0.000 0.447 498 L N -0.012 121.168 121.223 -0.071 0.000 2.079 498 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 498 L C 2.576 179.363 176.870 -0.139 0.000 1.081 498 L CA 0.558 55.361 54.840 -0.061 0.000 0.752 498 L CB -0.261 41.810 42.059 0.019 0.000 0.896 498 L HN 0.119 nan 8.230 nan 0.000 0.433 499 L N -0.608 120.441 121.223 -0.291 0.000 1.932 499 L HA -0.274 4.064 4.340 -0.003 0.000 0.217 499 L C 2.908 179.666 176.870 -0.187 0.000 1.077 499 L CA 1.972 56.617 54.840 -0.325 0.000 0.765 499 L CB -0.580 41.177 42.059 -0.503 0.000 0.888 499 L HN 0.421 nan 8.230 nan 0.000 0.433 500 S N -0.752 114.850 115.700 -0.163 0.000 2.380 500 S HA -0.353 4.115 4.470 -0.003 0.000 0.229 500 S C 1.791 176.345 174.600 -0.077 0.000 1.043 500 S CA 1.965 60.102 58.200 -0.106 0.000 1.038 500 S CB -0.750 62.399 63.200 -0.085 0.000 0.872 500 S HN 0.546 nan 8.310 nan 0.000 0.456 501 E N 1.215 121.373 120.200 -0.069 0.000 2.118 501 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 501 E C 2.222 178.798 176.600 -0.040 0.000 0.992 501 E CA 1.396 57.770 56.400 -0.044 0.000 0.804 501 E CB -0.285 29.395 29.700 -0.032 0.000 0.741 501 E HN 0.818 nan 8.360 nan 0.000 0.458 502 E N -0.072 120.097 120.200 -0.052 0.000 2.150 502 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 502 E C 1.479 178.053 176.600 -0.043 0.000 0.985 502 E CA 0.760 57.135 56.400 -0.041 0.000 0.814 502 E CB 0.081 29.752 29.700 -0.048 0.000 0.752 502 E HN 0.262 nan 8.360 nan 0.000 0.466 503 N N 0.851 119.517 118.700 -0.057 0.000 2.463 503 N HA -0.067 4.671 4.740 -0.003 0.000 0.181 503 N C 1.145 176.631 175.510 -0.039 0.000 1.078 503 N CA 0.406 53.424 53.050 -0.053 0.000 0.902 503 N CB 0.060 38.505 38.487 -0.070 0.000 0.970 503 N HN 0.297 nan 8.380 nan 0.000 0.451 504 E N 0.478 120.658 120.200 -0.034 0.000 2.219 504 E HA -0.110 4.238 4.350 -0.003 0.000 0.198 504 E C 1.527 178.117 176.600 -0.017 0.000 0.998 504 E CA 0.977 57.362 56.400 -0.024 0.000 0.818 504 E CB 0.066 29.754 29.700 -0.021 0.000 0.741 504 E HN 0.272 nan 8.360 nan 0.000 0.477 505 S N 0.055 115.746 115.700 -0.016 0.000 2.368 505 S HA -0.158 4.310 4.470 -0.003 0.000 0.225 505 S C 2.203 176.797 174.600 -0.010 0.000 1.030 505 S CA 1.708 59.903 58.200 -0.009 0.000 0.999 505 S CB -0.284 62.913 63.200 -0.005 0.000 0.844 505 S HN 0.491 nan 8.310 nan 0.000 0.459 506 T N -0.164 114.381 114.554 -0.015 0.000 3.069 506 T HA 0.460 4.808 4.350 -0.003 0.000 0.252 506 T C 0.582 175.271 174.700 -0.018 0.000 1.053 506 T CA 0.237 62.328 62.100 -0.015 0.000 0.964 506 T CB -0.193 68.663 68.868 -0.019 0.000 1.005 506 T HN 0.267 nan 8.240 nan 0.000 0.532 507 A N 3.471 126.279 122.820 -0.020 0.000 2.512 507 A HA 0.390 4.708 4.320 -0.003 0.000 0.278 507 A C 0.462 178.037 177.584 -0.016 0.000 1.128 507 A CA -0.122 51.902 52.037 -0.021 0.000 0.818 507 A CB -0.685 18.302 19.000 -0.022 0.000 1.044 507 A HN 0.526 nan 8.150 nan 0.000 0.526 508 L N 4.535 125.748 121.223 -0.016 0.000 2.349 508 L HA 0.300 4.638 4.340 -0.003 0.000 0.275 508 L C -1.853 175.010 176.870 -0.013 0.000 1.115 508 L CA -1.377 53.455 54.840 -0.013 0.000 0.820 508 L CB 0.625 42.677 42.059 -0.012 0.000 1.135 508 L HN 0.445 nan 8.230 nan 0.000 0.445 509 P HA 0.127 nan 4.420 nan 0.000 0.267 509 P C -0.810 176.484 177.300 -0.009 0.000 1.205 509 P CA -0.094 63.000 63.100 -0.010 0.000 0.765 509 P CB 0.481 32.176 31.700 -0.008 0.000 0.828 510 Q N 0.735 120.530 119.800 -0.010 0.000 2.496 510 Q HA 0.579 4.917 4.340 -0.003 0.000 0.286 510 Q C -0.922 175.073 176.000 -0.008 0.000 1.103 510 Q CA -1.349 54.448 55.803 -0.009 0.000 0.813 510 Q CB 0.764 29.496 28.738 -0.011 0.000 1.444 510 Q HN 0.040 nan 8.270 nan 0.000 0.443 511 V N 0.773 120.683 119.914 -0.007 0.000 2.673 511 V HA 0.297 4.415 4.120 -0.003 0.000 0.303 511 V C 0.856 176.947 176.094 -0.006 0.000 1.046 511 V CA 0.307 62.604 62.300 -0.006 0.000 1.126 511 V CB -0.064 31.756 31.823 -0.005 0.000 0.934 511 V HN 0.656 nan 8.190 nan 0.000 0.487 512 L N 0.000 121.220 121.223 -0.005 0.000 2.949 512 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 512 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 512 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 512 L HN 0.000 nan 8.230 nan 0.000 0.502