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 3eyb_1_D DATA FIRST_RESID 266 DATA SEQUENCE DMPVEKIQEA EMAVEPXXXX XXXXXXXXXX XXXXXXDKQL VTLVEWAKRI DATA SEQUENCE PHFSDLPIDD QVILLRAGWN ELLIAAFSHR SIDVKDGILL ASGLHVHRSS DATA SEQUENCE AHQAGVGTIF DRVLTELVAK MRDMKMDKTE LGCLRAIVLF NPDAKGLTDP DATA SEQUENCE SLVESLREKV YASLEEYCKQ QYPEQPGRFA KLLLRLPALR SIGLKCLEHL DATA SEQUENCE FFFKLIGDTP IDTFLMEML 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 266 D HA 0.000 nan 4.640 nan 0.000 0.175 266 D C 0.000 176.383 176.300 0.138 0.000 2.045 266 D CA 0.000 54.050 54.000 0.083 0.000 0.868 266 D CB 0.000 40.827 40.800 0.046 0.000 0.688 267 M N 1.384 121.022 119.600 0.063 0.000 1.986 267 M HA 0.464 4.944 4.480 -0.000 0.000 0.247 267 M C -2.941 173.372 176.300 0.022 0.000 0.851 267 M CA -2.228 53.106 55.300 0.058 0.000 0.785 267 M CB 1.860 34.486 32.600 0.044 0.000 1.554 267 M HN 0.295 nan 8.290 nan 0.000 0.361 268 P HA 0.180 nan 4.420 nan 0.000 0.287 268 P C 1.040 178.328 177.300 -0.021 0.000 1.294 268 P CA -0.420 62.678 63.100 -0.003 0.000 0.776 268 P CB 0.917 32.611 31.700 -0.010 0.000 0.889 269 V N 2.076 121.975 119.914 -0.025 0.000 2.469 269 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 269 V C 1.904 177.938 176.094 -0.100 0.000 1.064 269 V CA 1.948 64.196 62.300 -0.086 0.000 1.066 269 V CB -1.404 30.316 31.823 -0.172 0.000 0.667 269 V HN 0.486 nan 8.190 nan 0.000 0.461 270 E N 2.143 122.311 120.200 -0.054 0.000 2.268 270 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 270 E C 2.173 178.747 176.600 -0.043 0.000 0.995 270 E CA 1.908 58.284 56.400 -0.039 0.000 0.836 270 E CB -0.738 28.959 29.700 -0.005 0.000 0.763 270 E HN 0.717 nan 8.360 nan 0.000 0.491 271 K N 1.623 121.993 120.400 -0.050 0.000 2.155 271 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 271 K C 2.216 178.766 176.600 -0.083 0.000 1.052 271 K CA 1.085 57.334 56.287 -0.063 0.000 0.948 271 K CB -0.863 31.595 32.500 -0.071 0.000 0.728 271 K HN 0.181 nan 8.250 nan 0.000 0.448 272 I N 1.201 121.722 120.570 -0.082 0.000 2.252 272 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 272 I C 3.460 179.550 176.117 -0.046 0.000 1.102 272 I CA 1.676 62.925 61.300 -0.085 0.000 1.385 272 I CB -0.360 37.604 38.000 -0.060 0.000 1.064 272 I HN 0.549 nan 8.210 nan 0.000 0.414 273 Q N 0.898 120.664 119.800 -0.057 0.000 2.096 273 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 273 Q C 2.229 178.225 176.000 -0.007 0.000 0.982 273 Q CA 2.490 58.272 55.803 -0.037 0.000 0.850 273 Q CB -1.645 27.061 28.738 -0.053 0.000 0.901 273 Q HN 0.687 nan 8.270 nan 0.000 0.422 274 E N 0.336 120.524 120.200 -0.019 0.000 2.077 274 E HA 0.150 4.499 4.350 -0.000 0.000 0.193 274 E C 2.487 179.085 176.600 -0.004 0.000 0.989 274 E CA 2.098 58.491 56.400 -0.011 0.000 0.800 274 E CB -1.027 28.658 29.700 -0.025 0.000 0.746 274 E HN 1.097 nan 8.360 nan 0.000 0.452 275 A N 1.032 123.830 122.820 -0.036 0.000 1.865 275 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 275 A C 2.221 179.891 177.584 0.143 0.000 1.191 275 A CA 1.882 53.883 52.037 -0.060 0.000 0.623 275 A CB -0.335 18.493 19.000 -0.286 0.000 0.826 275 A HN 0.431 nan 8.150 nan 0.000 0.444 276 E N -0.731 119.589 120.200 0.199 0.000 2.070 276 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 276 E C 2.117 178.784 176.600 0.112 0.000 1.004 276 E CA 1.399 57.925 56.400 0.211 0.000 0.805 276 E CB -0.374 29.385 29.700 0.099 0.000 0.744 276 E HN 0.523 nan 8.360 nan 0.000 0.451 277 M N -0.126 119.516 119.600 0.071 0.000 2.123 277 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 277 M C 2.364 178.695 176.300 0.052 0.000 1.069 277 M CA 1.110 56.439 55.300 0.049 0.000 1.133 277 M CB -1.366 31.255 32.600 0.034 0.000 1.356 277 M HN 0.031 nan 8.290 nan 0.000 0.415 278 A N -0.027 122.825 122.820 0.053 0.000 2.093 278 A HA -0.041 4.279 4.320 -0.000 0.000 0.222 278 A C 2.056 179.677 177.584 0.062 0.000 1.162 278 A CA 2.149 54.214 52.037 0.047 0.000 0.655 278 A CB -1.213 17.807 19.000 0.033 0.000 0.805 278 A HN 0.455 nan 8.150 nan 0.000 0.461 279 V N -1.972 117.995 119.914 0.088 0.000 3.427 279 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 279 V C 0.801 176.924 176.094 0.048 0.000 1.412 279 V CA 0.987 63.336 62.300 0.081 0.000 1.086 279 V CB -1.229 30.673 31.823 0.132 0.000 0.964 279 V HN 0.556 nan 8.190 nan 0.000 0.439 280 E N 1.401 121.627 120.200 0.044 0.000 2.366 280 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 280 E C -0.789 175.829 176.600 0.030 0.000 1.015 280 E CA -0.441 55.978 56.400 0.032 0.000 0.906 280 E CB -1.108 28.613 29.700 0.036 0.000 0.979 280 E HN 1.014 nan 8.360 nan 0.000 0.443 303 K N 1.011 121.451 120.400 0.066 0.000 2.211 303 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 303 K C 2.099 178.747 176.600 0.081 0.000 1.050 303 K CA 0.999 57.335 56.287 0.082 0.000 0.945 303 K CB 0.114 32.649 32.500 0.057 0.000 0.732 303 K HN 0.304 nan 8.250 nan 0.000 0.451 304 Q N 0.742 120.581 119.800 0.066 0.000 2.045 304 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 304 Q C 2.164 178.226 176.000 0.104 0.000 0.991 304 Q CA 1.510 57.356 55.803 0.070 0.000 0.851 304 Q CB -0.337 28.442 28.738 0.069 0.000 0.911 304 Q HN 0.321 nan 8.270 nan 0.000 0.418 305 L N 0.057 121.365 121.223 0.141 0.000 2.079 305 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 305 L C 2.434 179.399 176.870 0.158 0.000 1.081 305 L CA 0.729 55.676 54.840 0.179 0.000 0.752 305 L CB -0.536 41.668 42.059 0.241 0.000 0.896 305 L HN 0.109 nan 8.230 nan 0.000 0.433 306 V N -0.056 119.950 119.914 0.152 0.000 2.255 306 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 306 V C 2.796 178.941 176.094 0.086 0.000 1.051 306 V CA 2.548 64.907 62.300 0.099 0.000 1.018 306 V CB -0.831 31.048 31.823 0.093 0.000 0.641 306 V HN 0.706 nan 8.190 nan 0.000 0.445 307 T N -1.866 112.738 114.554 0.084 0.000 2.915 307 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 307 T C 1.936 176.701 174.700 0.108 0.000 1.071 307 T CA 1.216 63.364 62.100 0.081 0.000 1.132 307 T CB -0.273 68.628 68.868 0.056 0.000 0.878 307 T HN 0.319 nan 8.240 nan 0.000 0.479 308 L N 0.456 121.737 121.223 0.096 0.000 2.093 308 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 308 L C 2.772 179.754 176.870 0.188 0.000 1.085 308 L CA 1.198 56.108 54.840 0.116 0.000 0.755 308 L CB -0.403 41.711 42.059 0.092 0.000 0.904 308 L HN 0.247 nan 8.230 nan 0.000 0.435 309 V N 0.332 120.326 119.914 0.133 0.000 2.358 309 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 309 V C 2.986 179.136 176.094 0.094 0.000 1.047 309 V CA 2.131 64.496 62.300 0.108 0.000 1.035 309 V CB -0.843 31.023 31.823 0.072 0.000 0.658 309 V HN 0.630 nan 8.190 nan 0.000 0.452 310 E N -0.942 119.315 120.200 0.095 0.000 2.110 310 E HA -0.359 3.990 4.350 -0.000 0.000 0.193 310 E C 1.748 178.393 176.600 0.075 0.000 0.988 310 E CA 1.777 58.220 56.400 0.072 0.000 0.804 310 E CB -1.072 28.669 29.700 0.069 0.000 0.745 310 E HN 0.818 nan 8.360 nan 0.000 0.458 311 W N 0.916 122.178 121.300 -0.064 0.000 2.353 311 W HA -0.019 4.641 4.660 -0.000 0.000 0.319 311 W C 2.735 179.162 176.519 -0.153 0.000 1.207 311 W CA 2.632 59.918 57.345 -0.099 0.000 1.291 311 W CB -0.371 29.022 29.460 -0.112 0.000 1.159 311 W HN 0.358 nan 8.180 nan 0.000 0.478 312 A N 0.719 123.403 122.820 -0.227 0.000 1.908 312 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 312 A C 1.956 179.271 177.584 -0.448 0.000 1.181 312 A CA 2.165 53.753 52.037 -0.748 0.000 0.627 312 A CB -0.877 17.595 19.000 -0.881 0.000 0.818 312 A HN 0.417 nan 8.150 nan 0.000 0.445 313 K N -0.679 119.667 120.400 -0.090 0.000 2.113 313 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 313 K C 1.981 178.550 176.600 -0.052 0.000 1.047 313 K CA 1.696 58.020 56.287 0.063 0.000 0.928 313 K CB -0.191 32.340 32.500 0.051 0.000 0.716 313 K HN 0.410 nan 8.250 nan 0.000 0.446 314 R N 0.220 120.606 120.500 -0.190 0.000 2.313 314 R HA 0.075 4.415 4.340 -0.000 0.000 0.199 314 R C -0.064 176.062 176.300 -0.290 0.000 0.958 314 R CA -0.035 55.939 56.100 -0.210 0.000 1.047 314 R CB 0.103 30.286 30.300 -0.195 0.000 0.955 314 R HN 0.015 nan 8.270 nan 0.000 0.481 315 I N 2.298 122.632 120.570 -0.393 0.000 2.416 315 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 315 I C -2.088 173.983 176.117 -0.077 0.000 1.051 315 I CA -2.851 58.254 61.300 -0.324 0.000 1.375 315 I CB 0.767 38.437 38.000 -0.550 0.000 1.407 315 I HN -0.247 nan 8.210 nan 0.000 0.516 316 P HA -0.033 nan 4.420 nan 0.000 0.258 316 P C -0.225 177.045 177.300 -0.050 0.000 1.172 316 P CA 0.902 63.885 63.100 -0.195 0.000 0.762 316 P CB 0.043 31.630 31.700 -0.187 0.000 0.764 317 H N -0.433 118.677 119.070 0.066 0.000 4.291 317 H HA -0.252 4.304 4.556 -0.000 0.000 0.127 317 H C 1.005 176.398 175.328 0.108 0.000 0.703 317 H CA 0.980 57.052 56.048 0.040 0.000 1.250 317 H CB -2.215 27.522 29.762 -0.042 0.000 0.705 317 H HN 0.413 nan 8.280 nan 0.000 0.553 318 F N 2.124 122.188 119.950 0.190 0.000 2.065 318 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 318 F C 2.241 178.105 175.800 0.107 0.000 1.112 318 F CA 2.243 60.377 58.000 0.223 0.000 1.212 318 F CB -0.387 38.684 39.000 0.119 0.000 0.975 318 F HN 0.137 nan 8.300 nan 0.000 0.476 319 S N -0.090 115.616 115.700 0.010 0.000 2.469 319 S HA -0.180 4.289 4.470 -0.000 0.000 0.238 319 S C 1.297 175.836 174.600 -0.103 0.000 0.998 319 S CA 1.232 59.374 58.200 -0.096 0.000 0.957 319 S CB -0.479 62.723 63.200 0.003 0.000 0.764 319 S HN 0.465 nan 8.310 nan 0.000 0.514 320 D N 0.589 120.962 120.400 -0.044 0.000 2.363 320 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 320 D C 0.197 176.451 176.300 -0.076 0.000 0.994 320 D CA 0.130 54.113 54.000 -0.029 0.000 0.890 320 D CB -0.176 40.652 40.800 0.047 0.000 0.906 320 D HN 0.212 nan 8.370 nan 0.000 0.530 321 L N 2.303 123.439 121.223 -0.144 0.000 2.426 321 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 321 L C -1.933 174.846 176.870 -0.150 0.000 1.169 321 L CA -1.813 52.932 54.840 -0.157 0.000 0.836 321 L CB 0.129 42.042 42.059 -0.245 0.000 1.112 321 L HN -0.141 nan 8.230 nan 0.000 0.465 322 P HA -0.057 nan 4.420 nan 0.000 0.266 322 P C 0.941 178.184 177.300 -0.096 0.000 1.195 322 P CA -0.039 63.014 63.100 -0.078 0.000 0.768 322 P CB 0.676 32.347 31.700 -0.049 0.000 0.838 323 I N 2.338 122.859 120.570 -0.082 0.000 2.361 323 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 323 I C 1.431 177.518 176.117 -0.050 0.000 1.133 323 I CA 1.731 62.982 61.300 -0.083 0.000 1.413 323 I CB -0.527 37.439 38.000 -0.057 0.000 1.073 323 I HN 0.189 nan 8.210 nan 0.000 0.424 324 D N 0.545 120.928 120.400 -0.029 0.000 2.178 324 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 324 D C 1.700 178.005 176.300 0.007 0.000 0.974 324 D CA 1.258 55.256 54.000 -0.004 0.000 0.841 324 D CB -0.259 40.541 40.800 0.000 0.000 0.953 324 D HN 0.405 nan 8.370 nan 0.000 0.478 325 D N 0.423 120.818 120.400 -0.010 0.000 2.149 325 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 325 D C 2.058 178.373 176.300 0.026 0.000 0.972 325 D CA 0.562 54.571 54.000 0.015 0.000 0.835 325 D CB -0.190 40.613 40.800 0.005 0.000 0.966 325 D HN 0.243 nan 8.370 nan 0.000 0.476 326 Q N 0.061 119.813 119.800 -0.081 0.000 2.096 326 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 326 Q C 2.200 178.299 176.000 0.165 0.000 0.982 326 Q CA 0.947 56.687 55.803 -0.106 0.000 0.850 326 Q CB -0.021 28.516 28.738 -0.335 0.000 0.901 326 Q HN 0.166 nan 8.270 nan 0.000 0.422 327 V N 0.838 120.808 119.914 0.093 0.000 2.295 327 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 327 V C 2.125 178.294 176.094 0.125 0.000 1.049 327 V CA 1.629 63.995 62.300 0.109 0.000 1.024 327 V CB -0.413 31.448 31.823 0.063 0.000 0.648 327 V HN 0.369 nan 8.190 nan 0.000 0.447 328 I N -0.563 120.071 120.570 0.108 0.000 2.163 328 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 328 I C 2.354 178.559 176.117 0.146 0.000 1.085 328 I CA 1.664 63.029 61.300 0.109 0.000 1.347 328 I CB -0.317 37.736 38.000 0.088 0.000 1.044 328 I HN 0.268 nan 8.210 nan 0.000 0.408 329 L N 0.070 121.408 121.223 0.192 0.000 2.046 329 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 329 L C 2.542 179.532 176.870 0.201 0.000 1.077 329 L CA 1.380 56.353 54.840 0.222 0.000 0.747 329 L CB -0.466 41.795 42.059 0.336 0.000 0.896 329 L HN 0.307 nan 8.230 nan 0.000 0.432 330 L N -0.691 120.669 121.223 0.228 0.000 2.056 330 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 330 L C 2.786 179.780 176.870 0.207 0.000 1.078 330 L CA 1.051 56.010 54.840 0.199 0.000 0.749 330 L CB -0.397 41.786 42.059 0.206 0.000 0.901 330 L HN 0.235 nan 8.230 nan 0.000 0.433 331 R N 0.033 120.632 120.500 0.164 0.000 2.120 331 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 331 R C 2.241 178.668 176.300 0.212 0.000 1.123 331 R CA 1.332 57.513 56.100 0.135 0.000 0.975 331 R CB -0.111 30.233 30.300 0.074 0.000 0.866 331 R HN 0.350 nan 8.270 nan 0.000 0.446 332 A N -0.678 122.253 122.820 0.186 0.000 1.898 332 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 332 A C 2.087 179.780 177.584 0.183 0.000 1.183 332 A CA 1.369 53.512 52.037 0.176 0.000 0.622 332 A CB -0.513 18.564 19.000 0.128 0.000 0.824 332 A HN 0.505 nan 8.150 nan 0.000 0.444 333 G N -2.034 106.863 108.800 0.162 0.000 2.887 333 G HA2 0.051 4.011 3.960 -0.000 0.000 0.211 333 G HA3 0.051 4.011 3.960 -0.000 0.000 0.211 333 G C 1.130 176.053 174.900 0.038 0.000 1.152 333 G CA 0.609 45.748 45.100 0.066 0.000 0.769 333 G HN 0.753 nan 8.290 nan 0.000 0.541 334 W N 3.723 125.004 121.300 -0.032 0.000 2.275 334 W HA -0.357 4.303 4.660 -0.000 0.000 0.321 334 W C 1.980 178.452 176.519 -0.079 0.000 1.269 334 W CA 2.240 59.557 57.345 -0.047 0.000 1.274 334 W CB -0.295 29.160 29.460 -0.008 0.000 1.141 334 W HN 0.287 nan 8.180 nan 0.000 0.493 335 N N 0.436 118.493 118.700 -1.072 0.000 2.250 335 N HA -0.174 4.566 4.740 -0.000 0.000 0.181 335 N C 1.451 176.545 175.510 -0.693 0.000 1.017 335 N CA 2.056 54.267 53.050 -1.398 0.000 0.866 335 N CB -1.215 36.353 38.487 -1.532 0.000 0.985 335 N HN 0.532 nan 8.380 nan 0.000 0.429 336 E N 0.611 120.531 120.200 -0.468 0.000 2.107 336 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 336 E C 2.141 178.514 176.600 -0.378 0.000 0.982 336 E CA 0.472 56.654 56.400 -0.363 0.000 0.809 336 E CB -0.061 29.492 29.700 -0.246 0.000 0.756 336 E HN 0.316 nan 8.360 nan 0.000 0.459 337 L N 0.594 121.605 121.223 -0.353 0.000 2.046 337 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 337 L C 2.423 179.025 176.870 -0.446 0.000 1.077 337 L CA 1.033 55.636 54.840 -0.395 0.000 0.747 337 L CB -0.333 41.518 42.059 -0.347 0.000 0.896 337 L HN 0.158 nan 8.230 nan 0.000 0.432 338 L N -0.788 120.186 121.223 -0.414 0.000 2.109 338 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 338 L C 2.436 178.964 176.870 -0.570 0.000 1.086 338 L CA 1.024 55.650 54.840 -0.356 0.000 0.760 338 L CB -0.265 41.658 42.059 -0.227 0.000 0.910 338 L HN 0.193 nan 8.230 nan 0.000 0.437 339 I N -0.095 120.026 120.570 -0.748 0.000 2.252 339 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 339 I C 2.809 178.226 176.117 -1.167 0.000 1.102 339 I CA 1.148 61.644 61.300 -1.339 0.000 1.385 339 I CB -0.429 37.107 38.000 -0.773 0.000 1.064 339 I HN 0.186 nan 8.210 nan 0.000 0.414 340 A N 0.835 123.263 122.820 -0.654 0.000 1.883 340 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 340 A C 2.545 179.899 177.584 -0.384 0.000 1.186 340 A CA 2.069 53.841 52.037 -0.442 0.000 0.624 340 A CB -0.971 17.819 19.000 -0.350 0.000 0.822 340 A HN 0.435 nan 8.150 nan 0.000 0.444 341 A N 0.197 122.770 122.820 -0.412 0.000 1.841 341 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 341 A C 2.040 179.539 177.584 -0.141 0.000 1.199 341 A CA 2.050 53.921 52.037 -0.277 0.000 0.621 341 A CB -1.158 17.671 19.000 -0.284 0.000 0.835 341 A HN 1.137 nan 8.150 nan 0.000 0.445 342 F N 0.584 120.463 119.950 -0.119 0.000 2.171 342 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 342 F C 2.154 177.899 175.800 -0.091 0.000 1.090 342 F CA 1.198 59.141 58.000 -0.095 0.000 1.293 342 F CB -1.388 37.556 39.000 -0.094 0.000 1.013 342 F HN 0.099 nan 8.300 nan 0.000 0.486 343 S N 0.112 115.748 115.700 -0.106 0.000 2.353 343 S HA -0.277 4.193 4.470 -0.000 0.000 0.222 343 S C 2.061 176.650 174.600 -0.018 0.000 1.035 343 S CA 1.499 59.674 58.200 -0.042 0.000 1.025 343 S CB -0.932 62.154 63.200 -0.191 0.000 0.902 343 S HN 0.665 nan 8.310 nan 0.000 0.440 344 H N 1.687 120.692 119.070 -0.109 0.000 2.321 344 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 344 H C 2.397 177.701 175.328 -0.039 0.000 1.087 344 H CA 1.863 57.865 56.048 -0.076 0.000 1.319 344 H CB -0.237 29.470 29.762 -0.093 0.000 1.379 344 H HN 0.272 nan 8.280 nan 0.000 0.501 345 R N 0.341 120.893 120.500 0.086 0.000 2.249 345 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 345 R C 1.572 177.853 176.300 -0.031 0.000 1.121 345 R CA 1.397 57.522 56.100 0.042 0.000 0.997 345 R CB 0.074 30.417 30.300 0.071 0.000 0.867 345 R HN 0.166 nan 8.270 nan 0.000 0.465 346 S N 0.021 115.696 115.700 -0.041 0.000 2.535 346 S HA 0.125 4.595 4.470 -0.000 0.000 0.214 346 S C 1.508 176.059 174.600 -0.082 0.000 0.980 346 S CA -0.192 57.974 58.200 -0.057 0.000 0.907 346 S CB 0.117 63.299 63.200 -0.030 0.000 0.790 346 S HN 0.264 nan 8.310 nan 0.000 0.510 347 I N 2.230 122.719 120.570 -0.135 0.000 2.181 347 I HA -0.324 3.845 4.170 -0.000 0.000 0.247 347 I C 2.082 178.147 176.117 -0.086 0.000 1.081 347 I CA 1.490 62.705 61.300 -0.143 0.000 1.340 347 I CB -0.178 37.672 38.000 -0.251 0.000 1.036 347 I HN 0.292 nan 8.210 nan 0.000 0.417 348 D N 0.080 120.436 120.400 -0.074 0.000 2.120 348 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 348 D C 0.826 177.119 176.300 -0.012 0.000 0.972 348 D CA 0.577 54.556 54.000 -0.035 0.000 0.837 348 D CB 0.005 40.790 40.800 -0.024 0.000 0.989 348 D HN 0.051 nan 8.370 nan 0.000 0.469 349 V N 2.506 122.409 119.914 -0.018 0.000 2.625 349 V HA -0.124 3.996 4.120 -0.000 0.000 0.305 349 V C 0.877 176.990 176.094 0.031 0.000 1.055 349 V CA 0.607 62.910 62.300 0.004 0.000 1.209 349 V CB 0.106 31.880 31.823 -0.081 0.000 0.877 349 V HN 0.001 nan 8.190 nan 0.000 0.489 350 K N 3.004 123.452 120.400 0.079 0.000 2.155 350 K HA 0.215 4.535 4.320 -0.000 0.000 0.237 350 K C 0.906 177.591 176.600 0.143 0.000 1.040 350 K CA 0.091 56.432 56.287 0.090 0.000 0.912 350 K CB 0.222 32.774 32.500 0.086 0.000 1.137 350 K HN 0.913 nan 8.250 nan 0.000 0.498 351 D N -1.870 118.621 120.400 0.152 0.000 4.508 351 D HA -0.215 4.425 4.640 -0.000 0.000 0.178 351 D C 0.529 176.977 176.300 0.246 0.000 0.644 351 D CA 2.284 56.421 54.000 0.227 0.000 1.244 351 D CB -1.371 39.649 40.800 0.367 0.000 0.727 351 D HN 0.680 nan 8.370 nan 0.000 0.495 352 G N -0.092 108.861 108.800 0.256 0.000 3.414 352 G HA2 0.578 4.538 3.960 -0.000 0.000 0.189 352 G HA3 0.578 4.538 3.960 -0.000 0.000 0.189 352 G C 0.148 175.070 174.900 0.038 0.000 1.329 352 G CA 0.488 45.762 45.100 0.289 0.000 0.851 352 G HN 0.941 nan 8.290 nan 0.000 0.671 353 I N -1.968 118.591 120.570 -0.018 0.000 2.892 353 I HA 0.826 4.996 4.170 -0.000 0.000 0.306 353 I C -1.432 174.489 176.117 -0.326 0.000 1.078 353 I CA -1.305 59.899 61.300 -0.160 0.000 1.032 353 I CB 2.371 40.260 38.000 -0.185 0.000 1.229 353 I HN 0.382 nan 8.210 nan 0.000 0.435 354 L N 5.261 126.337 121.223 -0.246 0.000 2.349 354 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 354 L C -1.203 175.604 176.870 -0.104 0.000 0.996 354 L CA -0.381 54.325 54.840 -0.224 0.000 0.825 354 L CB 1.370 43.317 42.059 -0.187 0.000 1.243 354 L HN 0.690 nan 8.230 nan 0.000 0.412 355 L N 4.233 125.392 121.223 -0.108 0.000 2.439 355 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 355 L C 1.648 178.514 176.870 -0.008 0.000 1.153 355 L CA -0.061 54.748 54.840 -0.052 0.000 0.808 355 L CB 1.159 43.166 42.059 -0.087 0.000 1.126 355 L HN 0.872 nan 8.230 nan 0.000 0.460 356 A N 0.901 123.731 122.820 0.016 0.000 1.940 356 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 356 A C 2.063 179.654 177.584 0.012 0.000 1.176 356 A CA 1.920 53.966 52.037 0.016 0.000 0.631 356 A CB -0.732 18.278 19.000 0.017 0.000 0.814 356 A HN 0.852 nan 8.150 nan 0.000 0.446 357 S N -1.316 114.388 115.700 0.006 0.000 2.653 357 S HA 0.306 4.776 4.470 -0.000 0.000 0.233 357 S C 1.492 176.097 174.600 0.008 0.000 0.970 357 S CA 1.015 59.219 58.200 0.006 0.000 0.947 357 S CB -0.848 62.351 63.200 -0.001 0.000 0.771 357 S HN 1.908 nan 8.310 nan 0.000 0.538 358 G N -0.153 108.652 108.800 0.008 0.000 2.196 358 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.268 358 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.268 358 G C 0.432 175.346 174.900 0.023 0.000 0.975 358 G CA 0.301 45.412 45.100 0.018 0.000 0.648 358 G HN 1.520 nan 8.290 nan 0.000 0.538 359 L N 0.885 122.109 121.223 0.002 0.000 2.559 359 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 359 L C 0.853 177.727 176.870 0.006 0.000 1.205 359 L CA 0.550 55.392 54.840 0.002 0.000 0.907 359 L CB 0.046 42.087 42.059 -0.031 0.000 1.153 359 L HN 0.603 nan 8.230 nan 0.000 0.490 360 H N 3.406 122.419 119.070 -0.094 0.000 2.685 360 H HA 0.500 5.056 4.556 -0.000 0.000 0.307 360 H C 0.493 175.698 175.328 -0.205 0.000 1.017 360 H CA -0.131 55.820 56.048 -0.163 0.000 1.237 360 H CB 1.663 31.307 29.762 -0.196 0.000 1.409 360 H HN 0.440 nan 8.280 nan 0.000 0.488 361 V N 4.598 124.489 119.914 -0.037 0.000 2.231 361 V HA -0.069 4.051 4.120 -0.000 0.000 0.240 361 V C 0.199 176.385 176.094 0.154 0.000 1.039 361 V CA 1.459 63.802 62.300 0.073 0.000 0.998 361 V CB -0.560 31.340 31.823 0.129 0.000 0.639 361 V HN 0.901 nan 8.190 nan 0.000 0.451 362 H N -1.735 117.461 119.070 0.211 0.000 5.602 362 H HA -0.087 4.469 4.556 -0.000 0.000 0.687 362 H C 1.071 176.348 175.328 -0.085 0.000 1.564 362 H CA 0.598 56.734 56.048 0.147 0.000 1.258 362 H CB -0.335 29.491 29.762 0.108 0.000 3.576 362 H HN 0.235 nan 8.280 nan 0.000 0.562 363 R N 1.855 122.464 120.500 0.181 0.000 2.090 363 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 363 R C 1.982 178.274 176.300 -0.012 0.000 1.110 363 R CA 1.910 58.051 56.100 0.068 0.000 0.973 363 R CB 0.094 30.545 30.300 0.252 0.000 0.869 363 R HN 0.587 nan 8.270 nan 0.000 0.440 364 S N -0.317 115.369 115.700 -0.024 0.000 2.368 364 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 364 S C 2.083 176.630 174.600 -0.088 0.000 1.029 364 S CA 1.317 59.480 58.200 -0.062 0.000 0.988 364 S CB -0.530 62.617 63.200 -0.088 0.000 0.838 364 S HN 0.405 nan 8.310 nan 0.000 0.462 365 S N 2.732 118.375 115.700 -0.094 0.000 2.374 365 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 365 S C 2.102 176.520 174.600 -0.302 0.000 1.037 365 S CA 1.504 59.639 58.200 -0.110 0.000 1.024 365 S CB -1.034 62.168 63.200 0.003 0.000 0.861 365 S HN 0.821 nan 8.310 nan 0.000 0.456 366 A N 0.731 123.221 122.820 -0.549 0.000 1.969 366 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 366 A C 2.069 179.244 177.584 -0.682 0.000 1.169 366 A CA 1.330 52.794 52.037 -0.956 0.000 0.635 366 A CB -0.957 17.195 19.000 -1.413 0.000 0.810 366 A HN 0.810 nan 8.150 nan 0.000 0.445 367 H N -0.823 118.001 119.070 -0.410 0.000 2.436 367 H HA -0.029 4.527 4.556 -0.000 0.000 0.294 367 H C 2.057 177.247 175.328 -0.231 0.000 1.048 367 H CA 1.453 57.344 56.048 -0.262 0.000 1.353 367 H CB 0.084 29.749 29.762 -0.162 0.000 1.414 367 H HN 0.655 nan 8.280 nan 0.000 0.536 368 Q N 0.390 120.124 119.800 -0.110 0.000 2.170 368 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 368 Q C 2.238 178.142 176.000 -0.159 0.000 0.976 368 Q CA 1.003 56.742 55.803 -0.107 0.000 0.858 368 Q CB 0.101 28.788 28.738 -0.085 0.000 0.907 368 Q HN 0.332 nan 8.270 nan 0.000 0.433 369 A N -0.117 122.522 122.820 -0.300 0.000 2.235 369 A HA 0.219 4.539 4.320 -0.000 0.000 0.208 369 A C 1.509 178.908 177.584 -0.308 0.000 1.172 369 A CA 0.812 52.647 52.037 -0.336 0.000 0.786 369 A CB -0.480 18.119 19.000 -0.669 0.000 0.804 369 A HN 0.474 nan 8.150 nan 0.000 0.479 370 G N -1.462 107.169 108.800 -0.281 0.000 2.148 370 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 370 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 370 G C 0.719 175.441 174.900 -0.296 0.000 0.981 370 G CA 0.859 45.833 45.100 -0.210 0.000 0.670 370 G HN 1.698 nan 8.290 nan 0.000 0.528 371 V N -1.757 117.873 119.914 -0.475 0.000 3.039 371 V HA 0.708 4.828 4.120 -0.000 0.000 0.369 371 V C 1.839 177.690 176.094 -0.404 0.000 1.344 371 V CA 0.945 62.971 62.300 -0.456 0.000 1.270 371 V CB -0.033 31.462 31.823 -0.546 0.000 1.284 371 V HN 0.720 nan 8.190 nan 0.000 0.518 372 G N 1.482 109.937 108.800 -0.575 0.000 2.421 372 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 372 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 372 G C 1.307 175.955 174.900 -0.421 0.000 1.171 372 G CA 1.713 46.170 45.100 -1.073 0.000 0.775 372 G HN 0.483 nan 8.290 nan 0.000 0.543 373 T N 1.436 115.876 114.554 -0.190 0.000 2.635 373 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 373 T C 2.408 177.113 174.700 0.008 0.000 1.040 373 T CA 1.424 63.501 62.100 -0.038 0.000 1.156 373 T CB -0.226 68.625 68.868 -0.028 0.000 0.863 373 T HN 0.269 nan 8.240 nan 0.000 0.430 374 I N -0.095 120.488 120.570 0.021 0.000 2.252 374 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 374 I C 2.065 178.282 176.117 0.167 0.000 1.102 374 I CA 1.138 62.489 61.300 0.085 0.000 1.385 374 I CB -0.403 37.678 38.000 0.135 0.000 1.064 374 I HN 0.121 nan 8.210 nan 0.000 0.414 375 F N 1.972 121.967 119.950 0.074 0.000 2.126 375 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 375 F C 2.118 177.960 175.800 0.069 0.000 1.096 375 F CA 1.886 59.947 58.000 0.102 0.000 1.255 375 F CB -0.247 38.747 39.000 -0.010 0.000 0.997 375 F HN 0.078 nan 8.300 nan 0.000 0.479 376 D N -0.296 120.228 120.400 0.206 0.000 2.144 376 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 376 D C 2.390 178.714 176.300 0.039 0.000 0.984 376 D CA 1.047 55.137 54.000 0.151 0.000 0.834 376 D CB -0.280 40.632 40.800 0.186 0.000 0.955 376 D HN 0.276 nan 8.370 nan 0.000 0.465 377 R N 0.185 120.696 120.500 0.018 0.000 2.091 377 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 377 R C 2.340 178.603 176.300 -0.061 0.000 1.136 377 R CA 0.827 56.915 56.100 -0.021 0.000 0.959 377 R CB -0.483 29.803 30.300 -0.025 0.000 0.856 377 R HN 0.107 nan 8.270 nan 0.000 0.437 378 V N 1.703 121.559 119.914 -0.096 0.000 2.287 378 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 378 V C 2.319 178.332 176.094 -0.134 0.000 1.053 378 V CA 1.819 64.039 62.300 -0.133 0.000 1.027 378 V CB -0.486 31.236 31.823 -0.169 0.000 0.646 378 V HN 0.309 nan 8.190 nan 0.000 0.447 379 L N -0.778 120.354 121.223 -0.152 0.000 2.093 379 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 379 L C 2.516 179.358 176.870 -0.048 0.000 1.085 379 L CA 1.764 56.548 54.840 -0.094 0.000 0.755 379 L CB -0.841 41.190 42.059 -0.046 0.000 0.904 379 L HN 0.335 nan 8.230 nan 0.000 0.435 380 T N -1.003 113.530 114.554 -0.035 0.000 2.939 380 T HA -0.059 4.291 4.350 -0.000 0.000 0.254 380 T C 1.705 176.383 174.700 -0.035 0.000 1.041 380 T CA 0.906 62.993 62.100 -0.021 0.000 1.142 380 T CB 0.153 69.018 68.868 -0.005 0.000 0.874 380 T HN 0.316 nan 8.240 nan 0.000 0.452 381 E N 0.132 120.304 120.200 -0.047 0.000 2.250 381 E HA 0.202 4.552 4.350 -0.000 0.000 0.192 381 E C 1.662 178.221 176.600 -0.069 0.000 0.986 381 E CA 0.416 56.783 56.400 -0.055 0.000 0.849 381 E CB 0.274 29.940 29.700 -0.056 0.000 0.797 381 E HN 0.362 nan 8.360 nan 0.000 0.482 382 L N -0.673 120.502 121.223 -0.080 0.000 2.670 382 L HA 0.050 4.390 4.340 -0.000 0.000 0.177 382 L C 2.213 179.036 176.870 -0.078 0.000 1.181 382 L CA 0.097 54.883 54.840 -0.091 0.000 0.856 382 L CB -0.495 41.488 42.059 -0.126 0.000 1.205 382 L HN -0.067 nan 8.230 nan 0.000 0.506 383 V N 1.066 120.934 119.914 -0.078 0.000 2.219 383 V HA -0.358 3.761 4.120 -0.000 0.000 0.248 383 V C 2.811 178.867 176.094 -0.063 0.000 1.053 383 V CA 2.271 64.529 62.300 -0.071 0.000 1.009 383 V CB -1.297 30.487 31.823 -0.065 0.000 0.636 383 V HN 0.513 nan 8.190 nan 0.000 0.445 384 A N -0.143 122.647 122.820 -0.050 0.000 1.892 384 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 384 A C 2.260 179.819 177.584 -0.042 0.000 1.188 384 A CA 2.141 54.155 52.037 -0.039 0.000 0.631 384 A CB -0.501 18.482 19.000 -0.027 0.000 0.822 384 A HN 0.484 nan 8.150 nan 0.000 0.447 385 K N -0.880 119.492 120.400 -0.046 0.000 2.057 385 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 385 K C 1.987 178.559 176.600 -0.046 0.000 1.050 385 K CA 1.523 57.783 56.287 -0.045 0.000 0.935 385 K CB -0.581 31.891 32.500 -0.048 0.000 0.715 385 K HN 0.584 nan 8.250 nan 0.000 0.439 386 M N 0.358 119.928 119.600 -0.049 0.000 2.108 386 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 386 M C 2.425 178.688 176.300 -0.062 0.000 1.066 386 M CA 1.599 56.873 55.300 -0.044 0.000 1.107 386 M CB -0.159 32.410 32.600 -0.052 0.000 1.356 386 M HN 0.068 nan 8.290 nan 0.000 0.406 387 R N 0.305 120.763 120.500 -0.071 0.000 2.070 387 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 387 R C 1.678 177.950 176.300 -0.047 0.000 1.137 387 R CA 1.977 58.037 56.100 -0.066 0.000 0.945 387 R CB -0.406 29.859 30.300 -0.057 0.000 0.845 387 R HN 0.403 nan 8.270 nan 0.000 0.430 388 D N 0.786 121.162 120.400 -0.040 0.000 2.158 388 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 388 D C 1.788 178.064 176.300 -0.039 0.000 0.995 388 D CA 1.879 55.860 54.000 -0.033 0.000 0.846 388 D CB -0.077 40.706 40.800 -0.030 0.000 0.941 388 D HN 0.486 nan 8.370 nan 0.000 0.456 389 M N -0.588 118.983 119.600 -0.049 0.000 2.428 389 M HA 0.174 4.654 4.480 -0.000 0.000 0.239 389 M C -0.299 175.949 176.300 -0.086 0.000 1.121 389 M CA 0.084 55.343 55.300 -0.069 0.000 1.019 389 M CB 0.214 32.771 32.600 -0.072 0.000 1.485 389 M HN -0.353 nan 8.290 nan 0.000 0.484 390 K N 2.450 122.816 120.400 -0.056 0.000 4.418 390 K HA -0.132 4.188 4.320 -0.000 0.000 0.285 390 K C -0.397 176.189 176.600 -0.023 0.000 0.874 390 K CA 0.452 56.719 56.287 -0.035 0.000 0.844 390 K CB -1.177 31.314 32.500 -0.015 0.000 1.691 390 K HN 0.624 nan 8.250 nan 0.000 0.433 391 M N 2.152 121.763 119.600 0.018 0.000 2.252 391 M HA -0.041 4.439 4.480 -0.000 0.000 0.348 391 M C 0.089 176.511 176.300 0.203 0.000 1.334 391 M CA 0.248 55.600 55.300 0.087 0.000 1.071 391 M CB 0.392 33.079 32.600 0.146 0.000 1.763 391 M HN 0.199 nan 8.290 nan 0.000 0.452 392 D N 3.491 123.996 120.400 0.175 0.000 2.423 392 D HA -0.021 4.619 4.640 -0.000 0.000 0.238 392 D C 0.707 177.065 176.300 0.097 0.000 1.142 392 D CA 0.192 54.323 54.000 0.218 0.000 0.884 392 D CB 0.849 41.834 40.800 0.308 0.000 1.199 392 D HN 0.446 nan 8.370 nan 0.000 0.438 393 K N 0.421 120.856 120.400 0.059 0.000 2.113 393 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 393 K C 1.644 178.194 176.600 -0.083 0.000 1.047 393 K CA 1.643 57.876 56.287 -0.090 0.000 0.928 393 K CB -0.316 32.185 32.500 0.002 0.000 0.716 393 K HN 0.391 nan 8.250 nan 0.000 0.446 394 T N 0.519 115.053 114.554 -0.034 0.000 2.777 394 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 394 T C 1.335 175.950 174.700 -0.142 0.000 1.040 394 T CA 1.598 63.607 62.100 -0.152 0.000 1.141 394 T CB -0.182 68.476 68.868 -0.350 0.000 0.868 394 T HN 0.410 nan 8.240 nan 0.000 0.444 395 E N 0.664 120.851 120.200 -0.021 0.000 2.208 395 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 395 E C 2.067 178.659 176.600 -0.014 0.000 0.988 395 E CA 0.375 56.798 56.400 0.039 0.000 0.828 395 E CB -0.199 29.587 29.700 0.144 0.000 0.763 395 E HN 0.226 nan 8.360 nan 0.000 0.478 396 L N 1.081 122.246 121.223 -0.097 0.000 1.994 396 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 396 L C 2.268 179.082 176.870 -0.094 0.000 1.071 396 L CA 2.338 57.072 54.840 -0.177 0.000 0.745 396 L CB -1.036 40.745 42.059 -0.464 0.000 0.892 396 L HN 0.108 nan 8.230 nan 0.000 0.431 397 G N -1.029 107.744 108.800 -0.045 0.000 2.513 397 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 397 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 397 G C 1.568 176.539 174.900 0.119 0.000 1.160 397 G CA 1.279 46.440 45.100 0.100 0.000 0.767 397 G HN 0.580 nan 8.290 nan 0.000 0.571 398 C N 0.022 119.352 119.300 0.051 0.000 2.446 398 C HA 0.149 4.609 4.460 -0.000 0.000 0.277 398 C C 2.899 177.952 174.990 0.105 0.000 1.275 398 C CA 0.372 59.441 59.018 0.085 0.000 1.727 398 C CB -1.129 26.662 27.740 0.085 0.000 2.010 398 C HN 0.430 nan 8.230 nan 0.000 0.486 399 L N 0.490 121.749 121.223 0.059 0.000 2.017 399 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 399 L C 2.923 179.802 176.870 0.015 0.000 1.073 399 L CA 1.649 56.506 54.840 0.028 0.000 0.745 399 L CB -0.625 41.421 42.059 -0.023 0.000 0.894 399 L HN 0.352 nan 8.230 nan 0.000 0.432 400 R N -0.264 120.233 120.500 -0.006 0.000 2.105 400 R HA -0.152 4.187 4.340 -0.000 0.000 0.239 400 R C 2.342 178.738 176.300 0.161 0.000 1.135 400 R CA 1.306 57.388 56.100 -0.030 0.000 0.967 400 R CB -0.469 29.697 30.300 -0.224 0.000 0.861 400 R HN 0.374 nan 8.270 nan 0.000 0.442 401 A N 1.154 124.103 122.820 0.215 0.000 1.929 401 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 401 A C 2.130 179.724 177.584 0.016 0.000 1.176 401 A CA 0.912 52.968 52.037 0.032 0.000 0.628 401 A CB -0.357 18.658 19.000 0.026 0.000 0.816 401 A HN 0.155 nan 8.150 nan 0.000 0.444 402 I N -0.459 120.194 120.570 0.138 0.000 2.163 402 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 402 I C 2.348 178.538 176.117 0.123 0.000 1.085 402 I CA 1.272 62.688 61.300 0.194 0.000 1.347 402 I CB -0.307 37.805 38.000 0.187 0.000 1.044 402 I HN 0.156 nan 8.210 nan 0.000 0.408 403 V N 0.759 120.700 119.914 0.045 0.000 2.407 403 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 403 V C 2.333 178.425 176.094 -0.003 0.000 1.055 403 V CA 1.848 64.151 62.300 0.005 0.000 1.049 403 V CB -0.399 31.390 31.823 -0.056 0.000 0.662 403 V HN 0.404 nan 8.190 nan 0.000 0.455 404 L N -0.658 120.525 121.223 -0.067 0.000 2.072 404 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 404 L C 1.260 178.060 176.870 -0.116 0.000 1.079 404 L CA 1.642 56.389 54.840 -0.154 0.000 0.752 404 L CB -0.362 41.508 42.059 -0.315 0.000 0.906 404 L HN 0.259 nan 8.230 nan 0.000 0.436 405 F N 1.255 121.282 119.950 0.128 0.000 2.666 405 F HA 0.155 4.682 4.527 -0.000 0.000 0.362 405 F C 0.532 176.397 175.800 0.109 0.000 1.190 405 F CA -0.672 57.406 58.000 0.129 0.000 1.328 405 F CB -0.779 38.285 39.000 0.108 0.000 1.682 405 F HN 0.126 nan 8.300 nan 0.000 0.623 406 N N 3.769 122.612 118.700 0.238 0.000 2.415 406 N HA 0.117 4.857 4.740 -0.000 0.000 0.246 406 N C -1.517 174.087 175.510 0.156 0.000 1.078 406 N CA -2.460 50.690 53.050 0.166 0.000 0.942 406 N CB 1.014 39.569 38.487 0.113 0.000 1.140 406 N HN 0.054 nan 8.380 nan 0.000 0.501 407 P HA -0.004 nan 4.420 nan 0.000 0.230 407 P C -0.141 177.209 177.300 0.084 0.000 1.158 407 P CA 0.748 63.912 63.100 0.108 0.000 0.769 407 P CB 0.557 32.315 31.700 0.095 0.000 0.807 408 D N 0.066 120.514 120.400 0.080 0.000 2.349 408 D HA 0.094 4.734 4.640 -0.000 0.000 0.215 408 D C 0.928 177.266 176.300 0.063 0.000 1.016 408 D CA 0.153 54.190 54.000 0.062 0.000 0.870 408 D CB -0.118 40.714 40.800 0.052 0.000 0.917 408 D HN 0.114 nan 8.370 nan 0.000 0.524 409 A N 1.690 124.557 122.820 0.078 0.000 2.524 409 A HA 0.035 4.355 4.320 -0.000 0.000 0.250 409 A C 0.662 178.286 177.584 0.067 0.000 1.078 409 A CA -0.026 52.058 52.037 0.079 0.000 0.761 409 A CB 0.353 19.414 19.000 0.100 0.000 1.012 409 A HN -0.168 nan 8.150 nan 0.000 0.500 410 K N 1.488 121.924 120.400 0.059 0.000 2.368 410 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 410 K C 1.084 177.712 176.600 0.047 0.000 1.035 410 K CA 0.898 57.213 56.287 0.048 0.000 0.973 410 K CB 0.733 33.258 32.500 0.043 0.000 0.957 410 K HN 1.593 nan 8.250 nan 0.000 0.474 411 G N 1.772 110.596 108.800 0.039 0.000 2.179 411 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 411 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 411 G C 0.047 174.967 174.900 0.034 0.000 0.990 411 G CA -0.459 44.661 45.100 0.034 0.000 0.646 411 G HN 0.454 nan 8.290 nan 0.000 0.517 412 L N 1.784 123.031 121.223 0.040 0.000 2.455 412 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 412 L C 2.351 179.235 176.870 0.024 0.000 1.174 412 L CA 0.522 55.385 54.840 0.039 0.000 0.869 412 L CB 0.806 42.896 42.059 0.050 0.000 1.130 412 L HN 0.424 nan 8.230 nan 0.000 0.474 413 T N -1.967 112.596 114.554 0.015 0.000 2.867 413 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 413 T C 0.602 175.304 174.700 0.003 0.000 1.057 413 T CA 0.785 62.889 62.100 0.006 0.000 1.136 413 T CB 0.014 68.880 68.868 -0.002 0.000 0.874 413 T HN 0.535 nan 8.240 nan 0.000 0.466 414 D N 1.627 122.030 120.400 0.005 0.000 2.429 414 D HA 0.289 4.928 4.640 -0.000 0.000 0.255 414 D C -1.966 174.338 176.300 0.007 0.000 1.257 414 D CA -2.316 51.684 54.000 -0.001 0.000 0.890 414 D CB 1.624 42.414 40.800 -0.016 0.000 1.267 414 D HN 0.004 nan 8.370 nan 0.000 0.521 415 P HA -0.128 nan 4.420 nan 0.000 0.216 415 P C 1.403 178.713 177.300 0.017 0.000 1.150 415 P CA 0.686 63.803 63.100 0.029 0.000 0.837 415 P CB 0.446 32.165 31.700 0.032 0.000 0.786 416 S N 0.085 115.786 115.700 0.003 0.000 2.370 416 S HA -0.155 4.314 4.470 -0.000 0.000 0.226 416 S C 1.949 176.529 174.600 -0.033 0.000 1.033 416 S CA 1.134 59.328 58.200 -0.010 0.000 1.011 416 S CB -1.139 62.053 63.200 -0.014 0.000 0.852 416 S HN 0.081 nan 8.310 nan 0.000 0.457 417 L N 1.330 122.527 121.223 -0.043 0.000 2.093 417 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 417 L C 2.147 178.955 176.870 -0.105 0.000 1.085 417 L CA 1.187 55.979 54.840 -0.081 0.000 0.755 417 L CB -0.377 41.634 42.059 -0.081 0.000 0.904 417 L HN 0.108 nan 8.230 nan 0.000 0.435 418 V N -0.308 119.576 119.914 -0.049 0.000 2.427 418 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 418 V C 2.493 178.568 176.094 -0.031 0.000 1.051 418 V CA 1.870 64.157 62.300 -0.021 0.000 1.048 418 V CB -0.518 31.363 31.823 0.096 0.000 0.666 418 V HN 0.612 nan 8.190 nan 0.000 0.456 419 E N 0.227 120.423 120.200 -0.006 0.000 2.077 419 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 419 E C 2.272 178.839 176.600 -0.055 0.000 0.989 419 E CA 1.802 58.210 56.400 0.014 0.000 0.800 419 E CB -0.216 29.502 29.700 0.031 0.000 0.746 419 E HN 0.536 nan 8.360 nan 0.000 0.452 420 S N 0.348 115.984 115.700 -0.107 0.000 2.382 420 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 420 S C 1.857 176.307 174.600 -0.250 0.000 1.027 420 S CA 0.960 59.064 58.200 -0.159 0.000 0.991 420 S CB -0.192 62.919 63.200 -0.149 0.000 0.823 420 S HN 0.291 nan 8.310 nan 0.000 0.469 421 L N 1.019 122.034 121.223 -0.348 0.000 2.093 421 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 421 L C 2.771 179.401 176.870 -0.400 0.000 1.085 421 L CA 1.164 55.670 54.840 -0.557 0.000 0.755 421 L CB -0.528 40.839 42.059 -1.153 0.000 0.904 421 L HN 0.290 nan 8.230 nan 0.000 0.435 422 R N 0.836 121.220 120.500 -0.193 0.000 2.083 422 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 422 R C 2.044 178.160 176.300 -0.306 0.000 1.137 422 R CA 1.842 57.974 56.100 0.054 0.000 0.951 422 R CB -0.172 30.255 30.300 0.211 0.000 0.851 422 R HN 0.378 nan 8.270 nan 0.000 0.434 423 E N 0.339 120.228 120.200 -0.517 0.000 2.070 423 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 423 E C 2.017 178.175 176.600 -0.738 0.000 1.004 423 E CA 1.970 57.758 56.400 -1.020 0.000 0.805 423 E CB 0.060 29.511 29.700 -0.415 0.000 0.744 423 E HN 0.383 nan 8.360 nan 0.000 0.451 424 K N 0.021 120.196 120.400 -0.375 0.000 2.211 424 K HA -0.091 4.228 4.320 -0.000 0.000 0.203 424 K C 2.062 178.583 176.600 -0.132 0.000 1.050 424 K CA 0.825 56.984 56.287 -0.214 0.000 0.945 424 K CB 0.120 32.527 32.500 -0.155 0.000 0.732 424 K HN 0.022 nan 8.250 nan 0.000 0.451 425 V N 1.171 121.022 119.914 -0.105 0.000 2.346 425 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 425 V C 2.185 178.353 176.094 0.123 0.000 1.037 425 V CA 1.574 63.909 62.300 0.059 0.000 1.029 425 V CB -0.561 31.379 31.823 0.194 0.000 0.663 425 V HN 0.303 nan 8.190 nan 0.000 0.454 426 Y N 1.174 121.583 120.300 0.182 0.000 2.200 426 Y HA 0.080 4.630 4.550 -0.000 0.000 0.290 426 Y C 2.414 178.416 175.900 0.170 0.000 1.137 426 Y CA 0.910 59.180 58.100 0.283 0.000 1.163 426 Y CB -1.627 37.056 38.460 0.373 0.000 0.988 426 Y HN 0.060 nan 8.280 nan 0.000 0.518 427 A N 0.475 123.400 122.820 0.175 0.000 1.883 427 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 427 A C 2.570 180.153 177.584 -0.002 0.000 1.186 427 A CA 2.308 54.383 52.037 0.062 0.000 0.624 427 A CB -1.473 17.527 19.000 -0.000 0.000 0.822 427 A HN 0.543 nan 8.150 nan 0.000 0.444 428 S N -0.772 114.941 115.700 0.021 0.000 2.370 428 S HA -0.125 4.344 4.470 -0.000 0.000 0.226 428 S C 1.926 176.574 174.600 0.081 0.000 1.033 428 S CA 1.372 59.594 58.200 0.038 0.000 1.011 428 S CB -0.449 62.770 63.200 0.032 0.000 0.852 428 S HN 0.501 nan 8.310 nan 0.000 0.457 429 L N 1.121 122.422 121.223 0.130 0.000 2.042 429 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 429 L C 2.573 179.528 176.870 0.141 0.000 1.076 429 L CA 2.298 57.267 54.840 0.214 0.000 0.749 429 L CB -0.657 41.633 42.059 0.383 0.000 0.893 429 L HN 0.556 nan 8.230 nan 0.000 0.432 430 E N -0.104 119.965 120.200 -0.218 0.000 2.028 430 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 430 E C 2.077 178.564 176.600 -0.189 0.000 0.988 430 E CA 1.678 57.717 56.400 -0.601 0.000 0.799 430 E CB -0.000 29.033 29.700 -1.112 0.000 0.755 430 E HN 0.544 nan 8.360 nan 0.000 0.447 431 E N 0.721 120.863 120.200 -0.098 0.000 2.065 431 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 431 E C 1.697 178.324 176.600 0.044 0.000 1.016 431 E CA 1.781 58.169 56.400 -0.021 0.000 0.818 431 E CB -1.504 28.196 29.700 0.001 0.000 0.749 431 E HN 0.617 nan 8.360 nan 0.000 0.453 432 Y N 0.162 120.454 120.300 -0.013 0.000 2.207 432 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 432 Y C 2.620 178.557 175.900 0.063 0.000 1.156 432 Y CA 1.785 59.899 58.100 0.024 0.000 1.182 432 Y CB -0.653 37.840 38.460 0.056 0.000 0.979 432 Y HN 0.386 nan 8.280 nan 0.000 0.521 433 C N 0.850 120.236 119.300 0.144 0.000 2.440 433 C HA -0.114 4.346 4.460 -0.000 0.000 0.278 433 C C 2.580 177.596 174.990 0.043 0.000 1.295 433 C CA 1.000 60.108 59.018 0.151 0.000 1.738 433 C CB -0.751 27.142 27.740 0.255 0.000 1.987 433 C HN 0.483 nan 8.230 nan 0.000 0.492 434 K N 0.656 121.050 120.400 -0.010 0.000 2.155 434 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 434 K C 1.968 178.523 176.600 -0.075 0.000 1.052 434 K CA 1.157 57.427 56.287 -0.027 0.000 0.948 434 K CB -0.434 32.046 32.500 -0.034 0.000 0.728 434 K HN 0.509 nan 8.250 nan 0.000 0.448 435 Q N 1.435 121.159 119.800 -0.126 0.000 2.049 435 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 435 Q C 2.065 177.899 176.000 -0.276 0.000 0.971 435 Q CA 1.760 57.462 55.803 -0.168 0.000 0.833 435 Q CB -0.032 28.616 28.738 -0.149 0.000 0.896 435 Q HN 0.210 nan 8.270 nan 0.000 0.434 436 Q N -1.332 118.181 119.800 -0.479 0.000 2.339 436 Q HA 0.031 4.370 4.340 -0.000 0.000 0.205 436 Q C -0.385 175.075 176.000 -0.899 0.000 0.925 436 Q CA 0.829 56.176 55.803 -0.761 0.000 0.898 436 Q CB 0.361 28.400 28.738 -1.166 0.000 1.013 436 Q HN 0.507 nan 8.270 nan 0.000 0.504 437 Y N -0.650 119.557 120.300 -0.157 0.000 2.480 437 Y HA 0.380 4.929 4.550 -0.000 0.000 0.356 437 Y C -1.993 173.879 175.900 -0.048 0.000 0.922 437 Y CA -2.134 55.920 58.100 -0.076 0.000 1.146 437 Y CB 1.169 39.604 38.460 -0.042 0.000 1.185 437 Y HN 0.191 nan 8.280 nan 0.000 0.624 438 P HA -0.127 nan 4.420 nan 0.000 0.223 438 P C 0.726 178.049 177.300 0.037 0.000 1.151 438 P CA 1.294 64.403 63.100 0.014 0.000 0.787 438 P CB 0.367 32.053 31.700 -0.023 0.000 0.788 439 E N -0.331 119.898 120.200 0.049 0.000 2.333 439 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 439 E C 0.636 177.269 176.600 0.055 0.000 1.010 439 E CA 0.971 57.401 56.400 0.050 0.000 0.841 439 E CB -0.753 28.983 29.700 0.060 0.000 0.757 439 E HN 0.455 nan 8.360 nan 0.000 0.508 440 Q N -0.345 119.500 119.800 0.075 0.000 2.798 440 Q HA 0.169 4.509 4.340 -0.000 0.000 0.250 440 Q C -2.059 173.980 176.000 0.065 0.000 1.006 440 Q CA -1.611 54.229 55.803 0.061 0.000 0.759 440 Q CB 1.387 30.158 28.738 0.055 0.000 1.201 440 Q HN -0.005 nan 8.270 nan 0.000 0.486 441 P HA -0.197 nan 4.420 nan 0.000 0.216 441 P C 0.968 178.311 177.300 0.073 0.000 1.154 441 P CA 1.315 64.448 63.100 0.054 0.000 0.865 441 P CB 0.270 31.993 31.700 0.039 0.000 0.789 442 G N -1.223 107.614 108.800 0.061 0.000 3.448 442 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.261 442 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.261 442 G C 1.345 176.285 174.900 0.067 0.000 1.173 442 G CA -0.299 44.840 45.100 0.064 0.000 0.835 442 G HN 0.158 nan 8.290 nan 0.000 0.534 443 R N -0.514 120.039 120.500 0.089 0.000 2.073 443 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 443 R C 1.951 178.333 176.300 0.135 0.000 1.120 443 R CA 0.721 56.866 56.100 0.075 0.000 0.967 443 R CB -0.291 30.044 30.300 0.059 0.000 0.862 443 R HN 0.329 nan 8.270 nan 0.000 0.436 444 F N 1.433 121.404 119.950 0.036 0.000 2.025 444 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 444 F C 2.156 177.966 175.800 0.016 0.000 1.132 444 F CA 1.815 59.843 58.000 0.046 0.000 1.191 444 F CB -0.966 38.069 39.000 0.057 0.000 0.963 444 F HN 0.099 nan 8.300 nan 0.000 0.481 445 A N 0.126 122.880 122.820 -0.109 0.000 1.917 445 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 445 A C 2.378 179.857 177.584 -0.174 0.000 1.182 445 A CA 2.208 54.107 52.037 -0.231 0.000 0.633 445 A CB -1.061 17.895 19.000 -0.073 0.000 0.819 445 A HN 0.549 nan 8.150 nan 0.000 0.448 446 K N -0.466 119.883 120.400 -0.084 0.000 2.097 446 K HA -0.103 4.216 4.320 -0.000 0.000 0.206 446 K C 1.899 178.446 176.600 -0.089 0.000 1.049 446 K CA 1.425 57.670 56.287 -0.070 0.000 0.933 446 K CB -0.292 32.186 32.500 -0.038 0.000 0.717 446 K HN 0.514 nan 8.250 nan 0.000 0.442 447 L N 0.548 121.717 121.223 -0.092 0.000 2.005 447 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 447 L C 2.301 179.086 176.870 -0.141 0.000 1.072 447 L CA 0.516 55.305 54.840 -0.085 0.000 0.744 447 L CB -0.479 41.566 42.059 -0.024 0.000 0.895 447 L HN 0.146 nan 8.230 nan 0.000 0.433 448 L N -0.232 120.837 121.223 -0.256 0.000 2.051 448 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 448 L C 2.248 179.011 176.870 -0.179 0.000 1.076 448 L CA 1.825 56.501 54.840 -0.272 0.000 0.758 448 L CB -0.881 40.908 42.059 -0.450 0.000 0.890 448 L HN 0.228 nan 8.230 nan 0.000 0.433 449 L N -1.531 119.599 121.223 -0.156 0.000 2.610 449 L HA -0.067 4.273 4.340 -0.000 0.000 0.232 449 L C 2.072 178.886 176.870 -0.093 0.000 1.149 449 L CA -0.012 54.760 54.840 -0.114 0.000 0.872 449 L CB -0.245 41.756 42.059 -0.097 0.000 0.992 449 L HN 0.126 nan 8.230 nan 0.000 0.447 450 R N -0.145 120.297 120.500 -0.096 0.000 2.299 450 R HA 0.066 4.406 4.340 -0.000 0.000 0.197 450 R C 1.875 178.119 176.300 -0.092 0.000 0.971 450 R CA 0.553 56.601 56.100 -0.087 0.000 1.030 450 R CB -0.056 30.195 30.300 -0.081 0.000 0.932 450 R HN 0.301 nan 8.270 nan 0.000 0.477 451 L N 0.019 121.186 121.223 -0.094 0.000 2.131 451 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 451 L C -0.811 176.011 176.870 -0.081 0.000 1.087 451 L CA 0.812 55.599 54.840 -0.088 0.000 0.767 451 L CB -0.972 41.039 42.059 -0.080 0.000 0.917 451 L HN 0.117 nan 8.230 nan 0.000 0.441 452 P HA -0.129 nan 4.420 nan 0.000 0.216 452 P C 1.535 178.793 177.300 -0.069 0.000 1.153 452 P CA 1.558 64.620 63.100 -0.064 0.000 0.848 452 P CB 0.044 31.710 31.700 -0.057 0.000 0.787 453 A N -0.215 122.561 122.820 -0.074 0.000 1.902 453 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 453 A C 2.109 179.632 177.584 -0.100 0.000 1.181 453 A CA 1.585 53.575 52.037 -0.079 0.000 0.623 453 A CB -1.712 17.242 19.000 -0.076 0.000 0.818 453 A HN 0.199 nan 8.150 nan 0.000 0.443 454 L N -0.493 120.661 121.223 -0.115 0.000 2.275 454 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 454 L C 2.238 179.021 176.870 -0.145 0.000 1.119 454 L CA 2.287 57.038 54.840 -0.149 0.000 0.790 454 L CB -0.495 41.468 42.059 -0.159 0.000 0.919 454 L HN 0.411 nan 8.230 nan 0.000 0.443 455 R N -1.052 119.382 120.500 -0.110 0.000 2.080 455 R HA 0.012 4.351 4.340 -0.000 0.000 0.222 455 R C 2.293 178.541 176.300 -0.086 0.000 1.107 455 R CA 1.629 57.673 56.100 -0.093 0.000 0.980 455 R CB -0.798 29.462 30.300 -0.066 0.000 0.879 455 R HN 0.350 nan 8.270 nan 0.000 0.439 456 S N 0.327 115.981 115.700 -0.077 0.000 2.365 456 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 456 S C 1.785 176.333 174.600 -0.088 0.000 1.037 456 S CA 1.771 59.931 58.200 -0.067 0.000 1.060 456 S CB -0.383 62.782 63.200 -0.058 0.000 0.974 456 S HN 0.271 nan 8.310 nan 0.000 0.427 457 I N 1.619 122.122 120.570 -0.112 0.000 2.151 457 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 457 I C 2.508 178.509 176.117 -0.194 0.000 1.080 457 I CA 1.542 62.753 61.300 -0.149 0.000 1.339 457 I CB -1.101 36.800 38.000 -0.164 0.000 1.039 457 I HN 0.397 nan 8.210 nan 0.000 0.409 458 G N 0.154 108.837 108.800 -0.195 0.000 2.476 458 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 458 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 458 G C 1.726 176.518 174.900 -0.181 0.000 1.164 458 G CA 1.015 45.978 45.100 -0.228 0.000 0.768 458 G HN 0.357 nan 8.290 nan 0.000 0.560 459 L N -0.414 120.742 121.223 -0.112 0.000 2.044 459 L HA 0.018 4.357 4.340 -0.000 0.000 0.205 459 L C 2.967 179.812 176.870 -0.041 0.000 1.075 459 L CA 1.246 56.052 54.840 -0.057 0.000 0.747 459 L CB -0.280 41.761 42.059 -0.030 0.000 0.903 459 L HN 0.147 nan 8.230 nan 0.000 0.435 460 K N -0.786 119.581 120.400 -0.054 0.000 2.097 460 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 460 K C 2.179 178.768 176.600 -0.018 0.000 1.049 460 K CA 1.380 57.667 56.287 -0.001 0.000 0.933 460 K CB -0.363 32.135 32.500 -0.004 0.000 0.717 460 K HN 0.313 nan 8.250 nan 0.000 0.442 461 C N 0.885 120.038 119.300 -0.245 0.000 2.403 461 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 461 C C 2.196 177.159 174.990 -0.044 0.000 1.248 461 C CA 0.650 59.374 59.018 -0.490 0.000 1.762 461 C CB -0.812 26.549 27.740 -0.632 0.000 2.014 461 C HN 0.450 nan 8.230 nan 0.000 0.486 462 L N 0.425 121.656 121.223 0.013 0.000 2.549 462 L HA -0.092 4.248 4.340 -0.000 0.000 0.229 462 L C 1.473 178.429 176.870 0.144 0.000 1.158 462 L CA 1.324 56.239 54.840 0.125 0.000 0.842 462 L CB -0.588 41.537 42.059 0.109 0.000 0.952 462 L HN 0.549 nan 8.230 nan 0.000 0.452 463 E N -1.706 118.572 120.200 0.130 0.000 2.569 463 E HA 0.189 4.539 4.350 -0.000 0.000 0.205 463 E C -0.423 176.007 176.600 -0.283 0.000 1.006 463 E CA -0.062 56.319 56.400 -0.031 0.000 0.985 463 E CB 0.422 30.061 29.700 -0.101 0.000 1.060 463 E HN 0.320 nan 8.360 nan 0.000 0.460 464 H N 0.572 119.822 119.070 0.301 0.000 2.934 464 H HA 0.102 4.658 4.556 -0.000 0.000 0.340 464 H C 0.335 175.870 175.328 0.345 0.000 1.008 464 H CA -0.710 55.531 56.048 0.322 0.000 1.317 464 H CB 1.736 31.744 29.762 0.411 0.000 1.670 464 H HN -0.004 nan 8.280 nan 0.000 0.516 465 L N 2.501 123.903 121.223 0.298 0.000 2.261 465 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 465 L C 2.224 179.252 176.870 0.265 0.000 1.114 465 L CA 1.162 56.149 54.840 0.245 0.000 0.777 465 L CB -1.086 41.054 42.059 0.134 0.000 0.910 465 L HN 0.559 nan 8.230 nan 0.000 0.440 466 F N -0.096 119.900 119.950 0.076 0.000 2.120 466 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 466 F C 2.132 177.894 175.800 -0.064 0.000 1.095 466 F CA 1.498 59.439 58.000 -0.097 0.000 1.249 466 F CB -0.477 38.309 39.000 -0.357 0.000 0.995 466 F HN 0.052 nan 8.300 nan 0.000 0.480 467 F N -1.009 119.064 119.950 0.206 0.000 2.546 467 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 467 F C 2.074 177.899 175.800 0.042 0.000 1.120 467 F CA 0.589 58.644 58.000 0.091 0.000 1.456 467 F CB -0.892 38.242 39.000 0.223 0.000 1.088 467 F HN 0.069 nan 8.300 nan 0.000 0.572 468 F N 1.712 121.731 119.950 0.114 0.000 2.202 468 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 468 F C 2.018 177.813 175.800 -0.009 0.000 1.082 468 F CA 1.681 59.731 58.000 0.083 0.000 1.313 468 F CB -0.373 38.658 39.000 0.051 0.000 1.024 468 F HN -0.169 nan 8.300 nan 0.000 0.495 469 K N 0.021 120.390 120.400 -0.051 0.000 2.283 469 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 469 K C 1.719 178.184 176.600 -0.226 0.000 1.048 469 K CA 1.242 57.422 56.287 -0.178 0.000 0.948 469 K CB -0.084 32.206 32.500 -0.350 0.000 0.742 469 K HN 0.391 nan 8.250 nan 0.000 0.458 470 L N -0.205 120.910 121.223 -0.180 0.000 2.425 470 L HA 0.198 4.538 4.340 -0.000 0.000 0.215 470 L C 1.817 178.675 176.870 -0.020 0.000 1.065 470 L CA 0.540 55.310 54.840 -0.117 0.000 0.842 470 L CB -0.022 41.985 42.059 -0.086 0.000 1.033 470 L HN 0.167 nan 8.230 nan 0.000 0.474 471 I N -3.733 116.830 120.570 -0.012 0.000 4.442 471 I HA 0.541 4.710 4.170 -0.000 0.000 0.331 471 I C 0.878 177.073 176.117 0.130 0.000 1.364 471 I CA -0.166 61.173 61.300 0.066 0.000 1.207 471 I CB 0.508 38.513 38.000 0.008 0.000 1.298 471 I HN 0.110 nan 8.210 nan 0.000 0.463 472 G N 3.056 111.671 108.800 -0.310 0.000 2.692 472 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 472 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 472 G C -0.595 174.224 174.900 -0.136 0.000 1.340 472 G CA 0.347 45.024 45.100 -0.704 0.000 0.896 472 G HN 0.758 nan 8.290 nan 0.000 0.570 473 D N -1.421 119.009 120.400 0.051 0.000 2.569 473 D HA 0.562 5.202 4.640 -0.000 0.000 0.266 473 D C 0.751 176.764 176.300 -0.480 0.000 1.164 473 D CA 0.168 54.257 54.000 0.148 0.000 1.071 473 D CB 0.336 41.288 40.800 0.253 0.000 1.183 473 D HN 0.900 nan 8.370 nan 0.000 0.613 474 T N -0.272 113.911 114.554 -0.618 0.000 2.867 474 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 474 T C -2.258 172.026 174.700 -0.694 0.000 0.989 474 T CA -0.981 60.440 62.100 -1.130 0.000 1.159 474 T CB -0.216 68.311 68.868 -0.567 0.000 0.928 474 T HN 0.145 nan 8.240 nan 0.000 0.538 475 P HA 0.155 nan 4.420 nan 0.000 0.266 475 P C -0.043 177.156 177.300 -0.168 0.000 1.195 475 P CA -0.391 62.502 63.100 -0.345 0.000 0.768 475 P CB 0.180 31.738 31.700 -0.237 0.000 0.838 476 I N -0.461 120.069 120.570 -0.067 0.000 2.385 476 I HA 0.249 4.419 4.170 -0.000 0.000 0.294 476 I C 0.511 176.664 176.117 0.060 0.000 0.988 476 I CA -0.366 60.926 61.300 -0.014 0.000 1.265 476 I CB 1.165 39.150 38.000 -0.025 0.000 1.388 476 I HN 0.162 nan 8.210 nan 0.000 0.480 477 D N 4.830 125.254 120.400 0.040 0.000 2.321 477 D HA -0.272 4.368 4.640 -0.000 0.000 0.194 477 D C 2.160 178.503 176.300 0.072 0.000 1.013 477 D CA 3.394 57.425 54.000 0.052 0.000 0.863 477 D CB -0.646 40.175 40.800 0.035 0.000 1.011 477 D HN 0.925 nan 8.370 nan 0.000 0.457 478 T N -0.126 114.470 114.554 0.071 0.000 2.624 478 T HA -0.293 4.057 4.350 -0.000 0.000 0.266 478 T C 1.946 176.717 174.700 0.119 0.000 1.050 478 T CA 2.286 64.433 62.100 0.079 0.000 1.163 478 T CB -0.991 67.923 68.868 0.077 0.000 0.861 478 T HN 0.107 nan 8.240 nan 0.000 0.443 479 F N 1.147 121.093 119.950 -0.006 0.000 2.075 479 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 479 F C 2.340 178.143 175.800 0.006 0.000 1.113 479 F CA 1.109 59.107 58.000 -0.003 0.000 1.218 479 F CB -0.401 38.590 39.000 -0.014 0.000 0.984 479 F HN 0.211 nan 8.300 nan 0.000 0.472 480 L N -0.612 120.676 121.223 0.107 0.000 2.042 480 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 480 L C 2.477 179.326 176.870 -0.035 0.000 1.076 480 L CA 1.471 56.323 54.840 0.020 0.000 0.749 480 L CB -0.578 41.532 42.059 0.085 0.000 0.893 480 L HN 0.249 nan 8.230 nan 0.000 0.432 481 M N 1.061 120.655 119.600 -0.009 0.000 2.419 481 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 481 M C 1.480 177.746 176.300 -0.056 0.000 1.073 481 M CA 1.805 57.094 55.300 -0.019 0.000 1.056 481 M CB -0.736 31.864 32.600 -0.000 0.000 1.394 481 M HN 0.262 nan 8.290 nan 0.000 0.444 482 E N -0.644 119.482 120.200 -0.123 0.000 2.594 482 E HA 0.405 4.755 4.350 -0.000 0.000 0.300 482 E C 1.052 177.580 176.600 -0.120 0.000 1.568 482 E CA 0.648 56.961 56.400 -0.144 0.000 1.811 482 E CB -1.482 28.090 29.700 -0.213 0.000 1.458 482 E HN 0.725 nan 8.360 nan 0.000 0.470 483 M N -0.610 118.958 119.600 -0.054 0.000 2.371 483 M HA 0.664 5.144 4.480 -0.000 0.000 0.246 483 M C 1.435 177.728 176.300 -0.011 0.000 1.103 483 M CA 0.937 56.235 55.300 -0.003 0.000 1.010 483 M CB -0.965 31.667 32.600 0.054 0.000 1.457 483 M HN 0.881 nan 8.290 nan 0.000 0.486 484 L N 0.000 121.205 121.223 -0.029 0.000 2.949 484 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 484 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 484 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 484 L HN 0.000 nan 8.230 nan 0.000 0.502