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 1g9t_1_B DATA FIRST_RESID 305 DATA SEQUENCE MKHTVEVMIP EAEIKARIAE LGRQITERYK DSGSDMVLVG LLRGSFMFMA DATA SEQUENCE DLCREVQVSH EVDFMTASSX XXXXXXXRDL KILKDLDEDI RGKDVLIVED DATA SEQUENCE IIDSGNTLSK VREILSLREP KSLAICTLLD KPSRREVNVP VEFIGFSIPD DATA SEQUENCE EFVVGYGIDY AQRYRHLPYI GKVILLD 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 305 M HA 0.000 nan 4.480 nan 0.000 0.227 305 M C 0.000 176.514 176.300 0.357 0.000 1.140 305 M CA 0.000 55.510 55.300 0.350 0.000 0.988 305 M CB 0.000 32.718 32.600 0.197 0.000 1.302 306 K N 0.882 121.470 120.400 0.313 0.000 6.536 306 K HA 0.196 4.516 4.320 -0.000 0.000 0.703 306 K C -1.083 175.646 176.600 0.214 0.000 1.892 306 K CA 1.531 57.904 56.287 0.144 0.000 1.651 306 K CB -2.837 29.725 32.500 0.104 0.000 1.852 306 K HN 1.794 nan 8.250 nan 0.000 0.324 307 H N -1.916 117.204 119.070 0.083 0.000 2.888 307 H HA 0.824 5.380 4.556 -0.000 0.000 0.267 307 H C -0.119 175.222 175.328 0.022 0.000 1.482 307 H CA -0.018 56.057 56.048 0.045 0.000 1.165 307 H CB 0.665 30.458 29.762 0.052 0.000 1.866 307 H HN 1.499 nan 8.280 nan 0.000 0.599 308 T N -1.458 113.132 114.554 0.060 0.000 2.816 308 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 308 T C -1.177 173.517 174.700 -0.011 0.000 1.230 308 T CA -0.728 61.365 62.100 -0.011 0.000 1.007 308 T CB 1.758 70.609 68.868 -0.027 0.000 1.289 308 T HN 0.493 nan 8.240 nan 0.000 0.508 309 V N 1.760 121.630 119.914 -0.075 0.000 2.531 309 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 309 V C -0.349 175.705 176.094 -0.067 0.000 1.034 309 V CA -0.835 61.377 62.300 -0.146 0.000 0.865 309 V CB 1.459 33.096 31.823 -0.311 0.000 0.995 309 V HN 1.119 nan 8.190 nan 0.000 0.424 310 E N 3.704 123.860 120.200 -0.072 0.000 2.227 310 E HA 0.701 5.051 4.350 -0.000 0.000 0.268 310 E C -1.133 175.417 176.600 -0.084 0.000 0.907 310 E CA -0.909 55.444 56.400 -0.079 0.000 0.786 310 E CB 2.235 31.889 29.700 -0.078 0.000 1.191 310 E HN 0.294 nan 8.360 nan 0.000 0.411 311 V N 3.895 123.685 119.914 -0.206 0.000 2.599 311 V HA -0.074 4.046 4.120 -0.000 0.000 0.300 311 V C 0.847 176.863 176.094 -0.129 0.000 1.034 311 V CA 0.548 62.680 62.300 -0.279 0.000 1.115 311 V CB 0.593 32.127 31.823 -0.481 0.000 0.934 311 V HN 0.919 nan 8.190 nan 0.000 0.485 312 M N 4.767 124.327 119.600 -0.066 0.000 2.999 312 M HA 0.404 4.884 4.480 -0.000 0.000 0.246 312 M C 0.237 176.471 176.300 -0.110 0.000 1.478 312 M CA 0.984 56.236 55.300 -0.080 0.000 1.243 312 M CB 0.715 33.271 32.600 -0.074 0.000 1.213 312 M HN 0.455 nan 8.290 nan 0.000 0.564 313 I N 2.368 122.858 120.570 -0.133 0.000 2.428 313 I HA 0.358 4.527 4.170 -0.000 0.000 0.279 313 I C -2.397 173.649 176.117 -0.118 0.000 1.040 313 I CA -2.097 59.073 61.300 -0.217 0.000 1.171 313 I CB 1.034 38.726 38.000 -0.514 0.000 1.312 313 I HN 0.004 nan 8.210 nan 0.000 0.470 314 P HA -0.082 nan 4.420 nan 0.000 0.266 314 P C 0.944 178.257 177.300 0.022 0.000 1.193 314 P CA 0.238 63.320 63.100 -0.030 0.000 0.770 314 P CB 0.756 32.430 31.700 -0.043 0.000 0.836 315 E N 3.225 123.485 120.200 0.099 0.000 2.114 315 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 315 E C 1.645 178.296 176.600 0.085 0.000 1.008 315 E CA 1.810 58.283 56.400 0.121 0.000 0.810 315 E CB -0.404 29.400 29.700 0.174 0.000 0.739 315 E HN 0.482 nan 8.360 nan 0.000 0.456 316 A N 0.865 123.725 122.820 0.068 0.000 1.972 316 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 316 A C 2.076 179.703 177.584 0.072 0.000 1.169 316 A CA 1.446 53.522 52.037 0.065 0.000 0.635 316 A CB -0.367 18.661 19.000 0.048 0.000 0.810 316 A HN 0.246 nan 8.150 nan 0.000 0.446 317 E N -0.031 120.210 120.200 0.068 0.000 2.072 317 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 317 E C 1.996 178.711 176.600 0.192 0.000 0.982 317 E CA 0.712 57.181 56.400 0.116 0.000 0.803 317 E CB -0.302 29.462 29.700 0.107 0.000 0.755 317 E HN 0.711 nan 8.360 nan 0.000 0.453 318 I N 1.132 121.767 120.570 0.108 0.000 2.163 318 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 318 I C 2.660 178.862 176.117 0.142 0.000 1.085 318 I CA 1.298 62.658 61.300 0.100 0.000 1.347 318 I CB -0.326 37.556 38.000 -0.195 0.000 1.044 318 I HN 0.074 nan 8.210 nan 0.000 0.408 319 K N 1.413 121.884 120.400 0.118 0.000 2.032 319 K HA -0.242 4.077 4.320 -0.000 0.000 0.209 319 K C 2.230 178.895 176.600 0.108 0.000 1.048 319 K CA 1.810 58.172 56.287 0.124 0.000 0.927 319 K CB -0.181 32.383 32.500 0.107 0.000 0.712 319 K HN 0.298 nan 8.250 nan 0.000 0.441 320 A N 1.275 124.154 122.820 0.097 0.000 1.883 320 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 320 A C 2.144 179.760 177.584 0.054 0.000 1.186 320 A CA 1.935 54.014 52.037 0.071 0.000 0.624 320 A CB -0.609 18.430 19.000 0.066 0.000 0.822 320 A HN 0.379 nan 8.150 nan 0.000 0.444 321 R N 0.029 120.567 120.500 0.064 0.000 2.092 321 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 321 R C 1.790 178.105 176.300 0.026 0.000 1.119 321 R CA 1.627 57.703 56.100 -0.039 0.000 0.970 321 R CB -0.614 29.552 30.300 -0.224 0.000 0.864 321 R HN 0.574 nan 8.270 nan 0.000 0.440 322 I N 0.160 120.798 120.570 0.114 0.000 2.315 322 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 322 I C 2.230 178.399 176.117 0.087 0.000 1.117 322 I CA 1.107 62.501 61.300 0.157 0.000 1.404 322 I CB -0.409 37.727 38.000 0.227 0.000 1.071 322 I HN 0.295 nan 8.210 nan 0.000 0.419 323 A N 0.692 123.554 122.820 0.070 0.000 1.877 323 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 323 A C 2.220 179.824 177.584 0.033 0.000 1.186 323 A CA 2.093 54.157 52.037 0.046 0.000 0.620 323 A CB -0.539 18.488 19.000 0.045 0.000 0.822 323 A HN 0.398 nan 8.150 nan 0.000 0.443 324 E N 0.393 120.609 120.200 0.028 0.000 2.051 324 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 324 E C 1.829 178.453 176.600 0.040 0.000 0.991 324 E CA 1.448 57.861 56.400 0.022 0.000 0.799 324 E CB -0.524 29.175 29.700 -0.001 0.000 0.748 324 E HN 0.586 nan 8.360 nan 0.000 0.449 325 L N -0.254 120.997 121.223 0.048 0.000 2.012 325 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 325 L C 2.531 179.402 176.870 0.001 0.000 1.073 325 L CA 1.413 56.295 54.840 0.071 0.000 0.748 325 L CB -1.025 41.093 42.059 0.098 0.000 0.891 325 L HN 0.354 nan 8.230 nan 0.000 0.431 326 G N -0.037 108.755 108.800 -0.014 0.000 2.476 326 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 326 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 326 G C 1.704 176.588 174.900 -0.027 0.000 1.164 326 G CA 0.825 45.896 45.100 -0.049 0.000 0.768 326 G HN 0.318 nan 8.290 nan 0.000 0.560 327 R N -0.041 120.465 120.500 0.009 0.000 2.083 327 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 327 R C 2.837 179.165 176.300 0.046 0.000 1.137 327 R CA 1.605 57.719 56.100 0.024 0.000 0.951 327 R CB -0.452 29.865 30.300 0.030 0.000 0.851 327 R HN 0.466 nan 8.270 nan 0.000 0.434 328 Q N 0.514 120.361 119.800 0.079 0.000 2.050 328 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 328 Q C 2.270 178.377 176.000 0.180 0.000 0.980 328 Q CA 1.447 57.355 55.803 0.174 0.000 0.840 328 Q CB -0.155 28.769 28.738 0.310 0.000 0.898 328 Q HN 0.373 nan 8.270 nan 0.000 0.424 329 I N 0.365 120.914 120.570 -0.034 0.000 2.163 329 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 329 I C 2.242 178.408 176.117 0.081 0.000 1.085 329 I CA 1.303 62.503 61.300 -0.167 0.000 1.347 329 I CB -0.588 37.156 38.000 -0.428 0.000 1.044 329 I HN 0.249 nan 8.210 nan 0.000 0.408 330 T N -0.089 114.475 114.554 0.016 0.000 2.665 330 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 330 T C 1.795 176.544 174.700 0.082 0.000 1.035 330 T CA 1.884 64.010 62.100 0.043 0.000 1.151 330 T CB -0.273 68.605 68.868 0.016 0.000 0.862 330 T HN 0.301 nan 8.240 nan 0.000 0.438 331 E N 1.124 121.368 120.200 0.073 0.000 2.051 331 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 331 E C 2.241 178.867 176.600 0.043 0.000 0.991 331 E CA 1.223 57.657 56.400 0.057 0.000 0.799 331 E CB -0.205 29.528 29.700 0.055 0.000 0.748 331 E HN 0.247 nan 8.360 nan 0.000 0.449 332 R N -1.324 119.211 120.500 0.059 0.000 2.152 332 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 332 R C 1.082 177.194 176.300 -0.312 0.000 1.117 332 R CA 1.553 57.593 56.100 -0.101 0.000 0.981 332 R CB -0.232 30.047 30.300 -0.036 0.000 0.870 332 R HN 0.349 nan 8.270 nan 0.000 0.451 333 Y N -0.651 119.658 120.300 0.016 0.000 2.432 333 Y HA 0.172 4.722 4.550 -0.000 0.000 0.252 333 Y C 1.503 177.402 175.900 -0.003 0.000 1.097 333 Y CA -0.021 58.078 58.100 -0.001 0.000 1.250 333 Y CB 0.146 38.587 38.460 -0.032 0.000 1.245 333 Y HN 0.019 nan 8.280 nan 0.000 0.522 334 K N 0.207 120.684 120.400 0.129 0.000 2.189 334 K HA -0.221 4.098 4.320 -0.000 0.000 0.207 334 K C 0.127 176.762 176.600 0.059 0.000 1.046 334 K CA 2.288 58.622 56.287 0.079 0.000 0.928 334 K CB -0.247 32.285 32.500 0.052 0.000 0.720 334 K HN 0.215 nan 8.250 nan 0.000 0.458 335 D N 0.503 120.930 120.400 0.045 0.000 2.340 335 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 335 D C 1.364 177.684 176.300 0.034 0.000 1.081 335 D CA 0.164 54.182 54.000 0.030 0.000 0.842 335 D CB 0.691 41.499 40.800 0.013 0.000 0.934 335 D HN 0.246 nan 8.370 nan 0.000 0.511 336 S N -0.050 115.685 115.700 0.058 0.000 2.368 336 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 336 S C 1.881 176.512 174.600 0.051 0.000 1.030 336 S CA 2.116 60.354 58.200 0.064 0.000 0.999 336 S CB -0.054 63.222 63.200 0.125 0.000 0.844 336 S HN 0.471 nan 8.310 nan 0.000 0.459 337 G N 0.357 109.187 108.800 0.050 0.000 2.640 337 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.226 337 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.226 337 G C 0.530 175.451 174.900 0.035 0.000 1.222 337 G CA 0.709 45.831 45.100 0.036 0.000 0.729 337 G HN 1.421 nan 8.290 nan 0.000 0.516 338 S N 1.537 117.261 115.700 0.040 0.000 2.606 338 S HA 0.474 4.944 4.470 -0.000 0.000 0.257 338 S C -0.067 174.552 174.600 0.032 0.000 1.327 338 S CA 0.079 58.299 58.200 0.034 0.000 0.984 338 S CB 0.974 64.196 63.200 0.037 0.000 0.941 338 S HN 0.423 nan 8.310 nan 0.000 0.576 339 D N 0.814 121.226 120.400 0.020 0.000 2.399 339 D HA 0.221 4.861 4.640 -0.000 0.000 0.241 339 D C -0.168 176.133 176.300 0.003 0.000 1.133 339 D CA 0.461 54.467 54.000 0.010 0.000 0.890 339 D CB 0.521 41.322 40.800 0.002 0.000 1.201 339 D HN 0.595 nan 8.370 nan 0.000 0.432 340 M N 1.870 121.464 119.600 -0.010 0.000 2.530 340 M HA 0.478 4.958 4.480 -0.000 0.000 0.307 340 M C -1.795 174.480 176.300 -0.041 0.000 1.161 340 M CA -0.893 54.372 55.300 -0.060 0.000 0.903 340 M CB 2.235 34.761 32.600 -0.123 0.000 1.711 340 M HN 0.158 nan 8.290 nan 0.000 0.451 341 V N 6.259 126.119 119.914 -0.091 0.000 2.711 341 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 341 V C -1.607 174.404 176.094 -0.138 0.000 1.097 341 V CA -0.656 61.601 62.300 -0.071 0.000 0.906 341 V CB 2.219 34.004 31.823 -0.063 0.000 1.015 341 V HN 0.892 nan 8.190 nan 0.000 0.427 342 L N 6.899 128.040 121.223 -0.135 0.000 2.281 342 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 342 L C -0.353 176.381 176.870 -0.226 0.000 1.074 342 L CA -0.628 54.083 54.840 -0.214 0.000 0.817 342 L CB 1.512 43.419 42.059 -0.252 0.000 1.168 342 L HN 0.414 nan 8.230 nan 0.000 0.434 343 V N 3.043 122.844 119.914 -0.187 0.000 2.333 343 V HA 0.426 4.546 4.120 -0.000 0.000 0.274 343 V C 0.768 176.772 176.094 -0.150 0.000 1.028 343 V CA -0.407 61.784 62.300 -0.181 0.000 0.851 343 V CB 1.354 33.125 31.823 -0.087 0.000 1.000 343 V HN 0.887 nan 8.190 nan 0.000 0.456 344 G N 4.629 113.282 108.800 -0.246 0.000 2.367 344 G HA2 0.575 4.535 3.960 -0.000 0.000 0.314 344 G HA3 0.575 4.535 3.960 -0.000 0.000 0.314 344 G C -1.026 174.009 174.900 0.224 0.000 1.130 344 G CA -0.565 44.542 45.100 0.011 0.000 0.864 344 G HN 0.462 nan 8.290 nan 0.000 0.486 345 L N 2.383 123.743 121.223 0.229 0.000 2.259 345 L HA 0.329 4.668 4.340 -0.000 0.000 0.288 345 L C 0.040 177.050 176.870 0.233 0.000 1.051 345 L CA -0.648 54.315 54.840 0.206 0.000 0.824 345 L CB 0.998 43.145 42.059 0.148 0.000 1.206 345 L HN 0.236 nan 8.230 nan 0.000 0.429 346 L N 3.373 124.728 121.223 0.219 0.000 2.452 346 L HA 0.190 4.530 4.340 -0.000 0.000 0.267 346 L C 1.627 178.568 176.870 0.117 0.000 1.188 346 L CA 0.448 55.379 54.840 0.151 0.000 0.821 346 L CB 0.311 42.410 42.059 0.067 0.000 1.102 346 L HN 0.521 nan 8.230 nan 0.000 0.470 347 R N 1.011 121.576 120.500 0.109 0.000 2.080 347 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 347 R C 1.948 178.407 176.300 0.266 0.000 1.107 347 R CA 1.048 57.225 56.100 0.127 0.000 0.980 347 R CB -0.685 29.663 30.300 0.081 0.000 0.879 347 R HN 0.962 nan 8.270 nan 0.000 0.439 348 G N -0.051 108.878 108.800 0.215 0.000 2.728 348 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.224 348 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.224 348 G C 1.275 176.293 174.900 0.197 0.000 1.123 348 G CA 1.739 46.961 45.100 0.204 0.000 0.755 348 G HN 0.518 nan 8.290 nan 0.000 0.622 349 S N 0.562 116.412 115.700 0.250 0.000 2.593 349 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 349 S C 1.899 176.650 174.600 0.251 0.000 0.966 349 S CA 0.707 59.074 58.200 0.279 0.000 0.914 349 S CB -0.463 62.929 63.200 0.320 0.000 0.776 349 S HN 0.652 nan 8.310 nan 0.000 0.523 350 F N 1.545 121.575 119.950 0.132 0.000 2.095 350 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 350 F C 2.234 178.066 175.800 0.053 0.000 1.104 350 F CA 1.453 59.486 58.000 0.054 0.000 1.232 350 F CB -0.603 38.324 39.000 -0.121 0.000 0.987 350 F HN 0.275 nan 8.300 nan 0.000 0.475 351 M N -0.584 118.262 119.600 -1.258 0.000 2.099 351 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 351 M C 2.253 178.337 176.300 -0.360 0.000 1.067 351 M CA 1.805 56.548 55.300 -0.928 0.000 1.124 351 M CB -0.473 31.309 32.600 -1.364 0.000 1.353 351 M HN 0.328 nan 8.290 nan 0.000 0.410 352 F N 1.094 120.854 119.950 -0.317 0.000 2.126 352 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 352 F C 2.114 177.966 175.800 0.086 0.000 1.096 352 F CA 1.984 60.057 58.000 0.122 0.000 1.255 352 F CB -0.678 38.457 39.000 0.226 0.000 0.997 352 F HN 0.245 nan 8.300 nan 0.000 0.479 353 M N 0.866 120.442 119.600 -0.039 0.000 2.117 353 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 353 M C 2.277 178.556 176.300 -0.035 0.000 1.065 353 M CA 2.121 57.357 55.300 -0.107 0.000 1.114 353 M CB -1.131 31.549 32.600 0.135 0.000 1.361 353 M HN 0.150 nan 8.290 nan 0.000 0.408 354 A N 0.222 123.070 122.820 0.047 0.000 1.859 354 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 354 A C 1.916 179.521 177.584 0.035 0.000 1.198 354 A CA 2.419 54.492 52.037 0.060 0.000 0.629 354 A CB -1.386 17.648 19.000 0.057 0.000 0.830 354 A HN 0.600 nan 8.150 nan 0.000 0.446 355 D N -0.615 119.815 120.400 0.049 0.000 2.097 355 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 355 D C 1.882 178.200 176.300 0.030 0.000 0.989 355 D CA 1.294 55.346 54.000 0.087 0.000 0.827 355 D CB -0.620 40.308 40.800 0.214 0.000 0.966 355 D HN 0.308 nan 8.370 nan 0.000 0.456 356 L N 1.302 122.484 121.223 -0.068 0.000 1.990 356 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 356 L C 2.588 179.373 176.870 -0.143 0.000 1.072 356 L CA 1.963 56.690 54.840 -0.188 0.000 0.755 356 L CB -0.760 40.959 42.059 -0.566 0.000 0.889 356 L HN 0.346 nan 8.230 nan 0.000 0.432 357 C N -0.985 118.247 119.300 -0.113 0.000 2.410 357 C HA -0.113 4.347 4.460 -0.000 0.000 0.281 357 C C 2.625 177.658 174.990 0.072 0.000 1.318 357 C CA 0.792 59.814 59.018 0.007 0.000 1.776 357 C CB -1.648 26.174 27.740 0.137 0.000 1.942 357 C HN 0.525 nan 8.230 nan 0.000 0.508 358 R N 0.753 121.273 120.500 0.033 0.000 2.193 358 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 358 R C 2.062 178.380 176.300 0.030 0.000 1.055 358 R CA 0.947 57.070 56.100 0.039 0.000 0.995 358 R CB -0.203 30.119 30.300 0.036 0.000 0.893 358 R HN 0.570 nan 8.270 nan 0.000 0.459 359 E N 0.005 120.209 120.200 0.006 0.000 2.479 359 E HA 0.039 4.388 4.350 -0.000 0.000 0.193 359 E C -0.322 176.263 176.600 -0.025 0.000 1.049 359 E CA 0.255 56.654 56.400 -0.001 0.000 0.870 359 E CB 0.614 30.314 29.700 -0.000 0.000 0.944 359 E HN -0.007 nan 8.360 nan 0.000 0.492 360 V N 3.363 123.251 119.914 -0.043 0.000 2.339 360 V HA 0.042 4.162 4.120 -0.000 0.000 0.261 360 V C 0.632 176.728 176.094 0.002 0.000 1.058 360 V CA -0.178 62.069 62.300 -0.089 0.000 0.897 360 V CB 0.991 32.636 31.823 -0.296 0.000 1.052 360 V HN -0.021 nan 8.190 nan 0.000 0.480 361 Q N 3.379 123.182 119.800 0.005 0.000 2.600 361 Q HA 0.147 4.487 4.340 -0.000 0.000 0.276 361 Q C -0.129 175.894 176.000 0.038 0.000 1.006 361 Q CA 0.240 56.060 55.803 0.028 0.000 0.942 361 Q CB 0.416 29.167 28.738 0.021 0.000 1.383 361 Q HN 0.631 nan 8.270 nan 0.000 0.414 362 V N -1.676 118.274 119.914 0.060 0.000 2.610 362 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 362 V C -0.269 175.916 176.094 0.152 0.000 1.067 362 V CA -0.836 61.505 62.300 0.068 0.000 0.894 362 V CB 2.086 33.932 31.823 0.038 0.000 1.015 362 V HN 0.240 nan 8.190 nan 0.000 0.432 363 S N 6.981 122.736 115.700 0.092 0.000 2.810 363 S HA 0.154 4.624 4.470 -0.000 0.000 0.329 363 S C -0.123 174.539 174.600 0.103 0.000 1.231 363 S CA 1.177 59.409 58.200 0.053 0.000 1.042 363 S CB -0.576 62.630 63.200 0.010 0.000 0.756 363 S HN 1.608 nan 8.310 nan 0.000 0.504 364 H N 1.923 120.948 119.070 -0.075 0.000 2.981 364 H HA 0.520 5.076 4.556 -0.000 0.000 0.327 364 H C -1.246 174.026 175.328 -0.093 0.000 1.342 364 H CA -1.088 54.901 56.048 -0.099 0.000 1.123 364 H CB 0.418 30.092 29.762 -0.147 0.000 1.851 364 H HN 0.595 nan 8.280 nan 0.000 0.531 365 E N 0.502 120.676 120.200 -0.043 0.000 2.227 365 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 365 E C -0.757 175.807 176.600 -0.061 0.000 0.990 365 E CA -1.331 55.011 56.400 -0.097 0.000 0.856 365 E CB 2.851 32.514 29.700 -0.061 0.000 1.159 365 E HN 0.247 nan 8.360 nan 0.000 0.401 366 V N 2.017 121.863 119.914 -0.113 0.000 2.409 366 V HA 0.259 4.379 4.120 -0.000 0.000 0.290 366 V C -0.712 175.231 176.094 -0.252 0.000 1.017 366 V CA -0.661 61.530 62.300 -0.182 0.000 0.841 366 V CB 1.561 33.289 31.823 -0.158 0.000 1.003 366 V HN 0.619 nan 8.190 nan 0.000 0.426 367 D N 2.696 122.885 120.400 -0.351 0.000 2.490 367 D HA 0.637 5.277 4.640 -0.000 0.000 0.232 367 D C -1.322 174.677 176.300 -0.503 0.000 1.053 367 D CA -0.237 53.603 54.000 -0.268 0.000 0.914 367 D CB 2.439 43.173 40.800 -0.111 0.000 1.431 367 D HN 0.224 nan 8.370 nan 0.000 0.483 368 F N 0.775 120.735 119.950 0.018 0.000 2.579 368 F HA 0.565 5.091 4.527 -0.000 0.000 0.324 368 F C 0.357 176.172 175.800 0.025 0.000 1.058 368 F CA -0.836 57.180 58.000 0.028 0.000 0.944 368 F CB 2.138 41.159 39.000 0.035 0.000 1.245 368 F HN 0.047 nan 8.300 nan 0.000 0.477 369 M N 1.576 121.314 119.600 0.231 0.000 2.531 369 M HA 0.516 4.996 4.480 -0.000 0.000 0.286 369 M C -1.578 174.804 176.300 0.137 0.000 1.232 369 M CA -0.339 55.043 55.300 0.137 0.000 0.877 369 M CB 2.534 35.185 32.600 0.084 0.000 1.726 369 M HN 0.628 nan 8.290 nan 0.000 0.463 370 T N 2.460 117.071 114.554 0.095 0.000 2.965 370 T HA 0.826 5.176 4.350 -0.000 0.000 0.306 370 T C -1.428 173.307 174.700 0.059 0.000 0.991 370 T CA -0.374 61.774 62.100 0.080 0.000 1.001 370 T CB 0.899 69.805 68.868 0.064 0.000 0.984 370 T HN 0.821 nan 8.240 nan 0.000 0.446 371 A N 3.639 126.494 122.820 0.059 0.000 2.340 371 A HA 0.807 5.127 4.320 -0.000 0.000 0.331 371 A C 0.511 178.121 177.584 0.042 0.000 1.140 371 A CA -0.675 51.390 52.037 0.046 0.000 0.801 371 A CB 1.087 20.114 19.000 0.047 0.000 1.234 371 A HN 1.398 nan 8.150 nan 0.000 0.469 372 S N 1.616 117.336 115.700 0.033 0.000 2.533 372 S HA 0.375 4.845 4.470 -0.000 0.000 0.282 372 S C 0.490 175.109 174.600 0.031 0.000 1.304 372 S CA 0.210 58.427 58.200 0.029 0.000 1.063 372 S CB 0.754 63.968 63.200 0.023 0.000 0.881 372 S HN 1.033 nan 8.310 nan 0.000 0.493 383 D N 0.800 121.207 120.400 0.011 0.000 2.350 383 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 383 D C -0.124 176.185 176.300 0.015 0.000 1.119 383 D CA -0.202 53.805 54.000 0.012 0.000 0.886 383 D CB 1.566 42.373 40.800 0.011 0.000 1.195 383 D HN 0.413 nan 8.370 nan 0.000 0.437 384 L N 2.514 123.747 121.223 0.017 0.000 2.315 384 L HA 0.226 4.566 4.340 -0.000 0.000 0.283 384 L C -0.449 176.434 176.870 0.020 0.000 1.089 384 L CA -0.145 54.707 54.840 0.020 0.000 0.833 384 L CB 0.038 42.111 42.059 0.023 0.000 1.170 384 L HN 0.140 nan 8.230 nan 0.000 0.442 385 K N 4.827 125.240 120.400 0.021 0.000 2.267 385 K HA 0.558 4.878 4.320 -0.000 0.000 0.246 385 K C -0.942 175.673 176.600 0.024 0.000 0.954 385 K CA -0.571 55.728 56.287 0.020 0.000 0.824 385 K CB 1.833 34.343 32.500 0.017 0.000 1.167 385 K HN 0.388 nan 8.250 nan 0.000 0.431 386 I N 4.314 124.898 120.570 0.024 0.000 2.337 386 I HA 0.084 4.253 4.170 -0.000 0.000 0.291 386 I C 0.856 176.988 176.117 0.025 0.000 1.046 386 I CA 0.149 61.465 61.300 0.027 0.000 1.324 386 I CB 0.062 38.078 38.000 0.026 0.000 1.409 386 I HN 0.595 nan 8.210 nan 0.000 0.494 387 L N 4.482 125.722 121.223 0.028 0.000 2.307 387 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 387 L C 0.608 177.492 176.870 0.024 0.000 1.099 387 L CA 0.612 55.466 54.840 0.023 0.000 0.816 387 L CB -0.197 41.875 42.059 0.022 0.000 0.952 387 L HN 0.472 nan 8.230 nan 0.000 0.455 388 K N 0.236 120.656 120.400 0.033 0.000 2.656 388 K HA 0.231 4.550 4.320 -0.000 0.000 0.253 388 K C -1.258 175.369 176.600 0.046 0.000 1.002 388 K CA -0.324 55.985 56.287 0.036 0.000 0.880 388 K CB 1.117 33.641 32.500 0.040 0.000 1.232 388 K HN -0.202 nan 8.250 nan 0.000 0.456 389 D N 2.252 122.675 120.400 0.038 0.000 2.433 389 D HA 0.198 4.837 4.640 -0.000 0.000 0.255 389 D C -0.194 176.132 176.300 0.043 0.000 1.226 389 D CA -0.395 53.628 54.000 0.037 0.000 1.015 389 D CB 0.779 41.596 40.800 0.027 0.000 1.091 389 D HN 0.407 nan 8.370 nan 0.000 0.527 390 L N 1.636 122.880 121.223 0.035 0.000 2.467 390 L HA 0.012 4.352 4.340 -0.000 0.000 0.270 390 L C 1.484 178.370 176.870 0.027 0.000 1.205 390 L CA 0.623 55.481 54.840 0.031 0.000 0.828 390 L CB 0.241 42.308 42.059 0.013 0.000 1.101 390 L HN 0.367 nan 8.230 nan 0.000 0.479 391 D N 0.097 120.514 120.400 0.028 0.000 2.216 391 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 391 D C 0.202 176.509 176.300 0.012 0.000 0.960 391 D CA 0.722 54.736 54.000 0.023 0.000 0.861 391 D CB 0.563 41.381 40.800 0.031 0.000 0.985 391 D HN 0.459 nan 8.370 nan 0.000 0.493 392 E N 1.392 121.594 120.200 0.004 0.000 2.227 392 E HA 0.207 4.556 4.350 -0.000 0.000 0.268 392 E C -0.272 176.326 176.600 -0.004 0.000 0.990 392 E CA -0.494 55.905 56.400 -0.003 0.000 0.856 392 E CB 1.221 30.914 29.700 -0.011 0.000 1.159 392 E HN 0.002 nan 8.360 nan 0.000 0.401 393 D N 1.300 121.698 120.400 -0.003 0.000 2.339 393 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 393 D C 1.178 177.476 176.300 -0.005 0.000 1.115 393 D CA -0.040 53.960 54.000 -0.001 0.000 0.917 393 D CB 1.041 41.842 40.800 0.001 0.000 1.192 393 D HN 0.429 nan 8.370 nan 0.000 0.428 394 I N -1.967 118.601 120.570 -0.002 0.000 4.240 394 I HA 0.218 4.388 4.170 -0.000 0.000 0.331 394 I C 0.770 176.889 176.117 0.003 0.000 1.381 394 I CA -0.561 60.737 61.300 -0.003 0.000 1.136 394 I CB 0.410 38.406 38.000 -0.005 0.000 1.137 394 I HN 0.001 nan 8.210 nan 0.000 0.411 395 R N 2.525 123.028 120.500 0.005 0.000 2.538 395 R HA 0.197 4.537 4.340 -0.000 0.000 0.282 395 R C 1.260 177.566 176.300 0.010 0.000 1.009 395 R CA 1.487 57.592 56.100 0.009 0.000 1.063 395 R CB 0.208 30.512 30.300 0.008 0.000 0.945 395 R HN 0.596 nan 8.270 nan 0.000 0.414 396 G N 2.974 111.782 108.800 0.014 0.000 2.166 396 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 396 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 396 G C -0.305 174.607 174.900 0.020 0.000 0.986 396 G CA 0.781 45.891 45.100 0.017 0.000 0.683 396 G HN 0.576 nan 8.290 nan 0.000 0.527 397 K N 0.080 120.491 120.400 0.018 0.000 2.221 397 K HA 0.479 4.799 4.320 -0.000 0.000 0.243 397 K C -0.991 175.626 176.600 0.028 0.000 0.968 397 K CA -1.036 55.261 56.287 0.017 0.000 0.846 397 K CB 1.226 33.726 32.500 0.001 0.000 1.141 397 K HN 0.011 nan 8.250 nan 0.000 0.434 398 D N 1.820 122.240 120.400 0.034 0.000 2.316 398 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 398 D C -0.639 175.640 176.300 -0.035 0.000 1.171 398 D CA -0.103 53.936 54.000 0.064 0.000 0.856 398 D CB 1.355 42.248 40.800 0.155 0.000 1.090 398 D HN 0.028 nan 8.370 nan 0.000 0.476 399 V N 3.677 123.587 119.914 -0.007 0.000 2.435 399 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 399 V C 0.238 176.298 176.094 -0.056 0.000 1.030 399 V CA -0.816 61.453 62.300 -0.051 0.000 0.881 399 V CB 2.301 34.115 31.823 -0.015 0.000 0.983 399 V HN 0.396 nan 8.190 nan 0.000 0.445 400 L N 6.198 127.341 121.223 -0.134 0.000 2.366 400 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 400 L C -0.359 176.460 176.870 -0.086 0.000 1.010 400 L CA -0.444 54.325 54.840 -0.118 0.000 0.879 400 L CB 0.997 42.883 42.059 -0.288 0.000 1.228 400 L HN 0.588 nan 8.230 nan 0.000 0.439 401 I N 4.375 124.939 120.570 -0.010 0.000 2.683 401 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 401 I C -0.092 176.041 176.117 0.026 0.000 1.175 401 I CA 0.094 61.399 61.300 0.008 0.000 1.429 401 I CB 1.120 39.148 38.000 0.046 0.000 1.371 401 I HN 0.235 nan 8.210 nan 0.000 0.569 402 V N 6.009 125.936 119.914 0.022 0.000 2.407 402 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 402 V C -0.219 175.987 176.094 0.186 0.000 1.018 402 V CA -0.477 61.864 62.300 0.068 0.000 0.842 402 V CB 1.619 33.390 31.823 -0.086 0.000 0.996 402 V HN 0.695 nan 8.190 nan 0.000 0.426 403 E N 2.755 123.129 120.200 0.290 0.000 2.336 403 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 403 E C 0.411 177.207 176.600 0.327 0.000 0.906 403 E CA -0.537 56.026 56.400 0.272 0.000 0.781 403 E CB 1.834 31.639 29.700 0.175 0.000 1.261 403 E HN 0.633 nan 8.360 nan 0.000 0.436 404 D N 2.740 123.269 120.400 0.215 0.000 2.162 404 D HA 0.022 4.662 4.640 -0.000 0.000 0.203 404 D C 0.738 177.028 176.300 -0.017 0.000 0.967 404 D CA 0.635 54.684 54.000 0.082 0.000 0.840 404 D CB 0.516 41.381 40.800 0.109 0.000 0.972 404 D HN 0.355 nan 8.370 nan 0.000 0.482 405 I N -1.005 119.589 120.570 0.040 0.000 2.842 405 I HA 0.392 4.562 4.170 -0.000 0.000 0.297 405 I C -2.053 174.090 176.117 0.043 0.000 1.380 405 I CA -1.161 60.152 61.300 0.022 0.000 1.018 405 I CB 2.646 40.653 38.000 0.011 0.000 1.311 405 I HN -0.082 nan 8.210 nan 0.000 0.439 406 I N 6.490 127.083 120.570 0.037 0.000 2.436 406 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 406 I C -0.981 175.150 176.117 0.025 0.000 1.010 406 I CA -0.137 61.187 61.300 0.039 0.000 1.098 406 I CB 1.274 39.303 38.000 0.049 0.000 1.266 406 I HN 0.801 nan 8.210 nan 0.000 0.434 407 D N 3.587 123.999 120.400 0.019 0.000 3.041 407 D HA 0.002 4.642 4.640 -0.000 0.000 0.201 407 D C 1.597 177.901 176.300 0.007 0.000 1.432 407 D CA 0.992 54.997 54.000 0.008 0.000 1.469 407 D CB -0.587 40.212 40.800 -0.002 0.000 1.051 407 D HN 0.397 nan 8.370 nan 0.000 0.203 408 S N -0.187 115.516 115.700 0.005 0.000 2.400 408 S HA 0.073 4.543 4.470 -0.000 0.000 0.232 408 S C 2.047 176.653 174.600 0.011 0.000 1.025 408 S CA 1.917 60.120 58.200 0.004 0.000 0.993 408 S CB -1.184 62.018 63.200 0.003 0.000 0.808 408 S HN 1.315 nan 8.310 nan 0.000 0.478 409 G N 1.233 110.043 108.800 0.018 0.000 2.148 409 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 409 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 409 G C 0.492 175.406 174.900 0.024 0.000 0.981 409 G CA 0.522 45.636 45.100 0.023 0.000 0.670 409 G HN 0.653 nan 8.290 nan 0.000 0.528 410 N N -0.324 118.389 118.700 0.022 0.000 2.092 410 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 410 N C 2.255 177.781 175.510 0.027 0.000 1.040 410 N CA 1.526 54.589 53.050 0.021 0.000 0.845 410 N CB -0.280 38.217 38.487 0.017 0.000 1.017 410 N HN 0.314 nan 8.380 nan 0.000 0.426 411 T N 2.144 116.717 114.554 0.032 0.000 2.622 411 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 411 T C 1.891 176.617 174.700 0.042 0.000 1.047 411 T CA 0.856 62.979 62.100 0.038 0.000 1.159 411 T CB -0.385 68.510 68.868 0.045 0.000 0.863 411 T HN 0.023 nan 8.240 nan 0.000 0.422 412 L N 1.301 122.553 121.223 0.048 0.000 2.081 412 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 412 L C 2.748 179.644 176.870 0.043 0.000 1.080 412 L CA 1.527 56.398 54.840 0.052 0.000 0.754 412 L CB -1.668 40.425 42.059 0.058 0.000 0.893 412 L HN 0.289 nan 8.230 nan 0.000 0.433 413 S N -1.062 114.659 115.700 0.036 0.000 2.351 413 S HA -0.190 4.280 4.470 -0.000 0.000 0.220 413 S C 2.102 176.719 174.600 0.028 0.000 1.035 413 S CA 1.196 59.414 58.200 0.030 0.000 1.031 413 S CB 0.025 63.240 63.200 0.024 0.000 0.928 413 S HN 0.287 nan 8.310 nan 0.000 0.433 414 K N 0.870 121.287 120.400 0.028 0.000 2.057 414 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 414 K C 2.201 178.818 176.600 0.029 0.000 1.050 414 K CA 1.047 57.349 56.287 0.026 0.000 0.935 414 K CB -1.192 31.323 32.500 0.024 0.000 0.715 414 K HN 0.364 nan 8.250 nan 0.000 0.439 415 V N 1.292 121.226 119.914 0.034 0.000 2.332 415 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 415 V C 2.606 178.720 176.094 0.034 0.000 1.055 415 V CA 1.882 64.204 62.300 0.036 0.000 1.038 415 V CB -0.471 31.378 31.823 0.044 0.000 0.651 415 V HN 0.327 nan 8.190 nan 0.000 0.450 416 R N -0.126 120.396 120.500 0.035 0.000 2.096 416 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 416 R C 2.285 178.603 176.300 0.029 0.000 1.127 416 R CA 1.760 57.881 56.100 0.035 0.000 0.968 416 R CB -0.133 30.190 30.300 0.038 0.000 0.861 416 R HN 0.653 nan 8.270 nan 0.000 0.440 417 E N 0.216 120.432 120.200 0.026 0.000 2.072 417 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 417 E C 2.008 178.621 176.600 0.021 0.000 0.985 417 E CA 1.064 57.477 56.400 0.022 0.000 0.801 417 E CB -0.020 29.691 29.700 0.020 0.000 0.750 417 E HN 0.304 nan 8.360 nan 0.000 0.452 418 I N 1.271 121.854 120.570 0.022 0.000 2.163 418 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 418 I C 2.455 178.584 176.117 0.020 0.000 1.085 418 I CA 1.480 62.792 61.300 0.020 0.000 1.347 418 I CB -1.044 36.970 38.000 0.023 0.000 1.044 418 I HN 0.182 nan 8.210 nan 0.000 0.408 419 L N 0.734 121.970 121.223 0.021 0.000 2.156 419 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 419 L C 2.773 179.654 176.870 0.019 0.000 1.095 419 L CA 1.381 56.233 54.840 0.019 0.000 0.770 419 L CB -0.608 41.463 42.059 0.020 0.000 0.914 419 L HN 0.341 nan 8.230 nan 0.000 0.439 420 S N 0.233 115.946 115.700 0.021 0.000 2.399 420 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 420 S C 1.941 176.552 174.600 0.018 0.000 1.022 420 S CA 0.795 59.008 58.200 0.021 0.000 0.983 420 S CB -0.704 62.510 63.200 0.022 0.000 0.803 420 S HN 0.375 nan 8.310 nan 0.000 0.480 421 L N 0.935 122.167 121.223 0.016 0.000 2.189 421 L HA -0.061 4.278 4.340 -0.000 0.000 0.214 421 L C 2.561 179.439 176.870 0.013 0.000 1.097 421 L CA 1.266 56.114 54.840 0.014 0.000 0.764 421 L CB -0.455 41.612 42.059 0.013 0.000 0.900 421 L HN 0.342 nan 8.230 nan 0.000 0.436 422 R N 0.240 120.748 120.500 0.013 0.000 2.325 422 R HA 0.053 4.393 4.340 -0.000 0.000 0.214 422 R C -0.276 176.032 176.300 0.012 0.000 0.961 422 R CA -0.087 56.020 56.100 0.012 0.000 1.086 422 R CB -0.169 30.138 30.300 0.011 0.000 1.037 422 R HN 0.277 nan 8.270 nan 0.000 0.493 423 E N 1.174 121.382 120.200 0.014 0.000 2.246 423 E HA -0.157 4.193 4.350 -0.000 0.000 0.173 423 E C -2.348 174.262 176.600 0.017 0.000 1.532 423 E CA -0.119 56.290 56.400 0.015 0.000 0.672 423 E CB -0.666 29.042 29.700 0.013 0.000 1.078 423 E HN 0.331 nan 8.360 nan 0.000 0.338 424 P HA 0.003 nan 4.420 nan 0.000 0.279 424 P C 0.312 177.630 177.300 0.031 0.000 1.252 424 P CA -0.349 62.764 63.100 0.023 0.000 0.811 424 P CB 1.179 32.893 31.700 0.023 0.000 1.035 425 K N 0.959 121.380 120.400 0.036 0.000 2.211 425 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 425 K C 0.352 176.986 176.600 0.057 0.000 1.047 425 K CA 1.196 57.509 56.287 0.044 0.000 0.935 425 K CB -0.004 32.526 32.500 0.050 0.000 0.728 425 K HN 0.680 nan 8.250 nan 0.000 0.452 426 S N -1.295 114.448 115.700 0.073 0.000 2.565 426 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 426 S C -1.270 173.390 174.600 0.099 0.000 1.144 426 S CA -1.234 57.021 58.200 0.092 0.000 0.849 426 S CB 1.260 64.540 63.200 0.133 0.000 1.103 426 S HN 0.058 nan 8.310 nan 0.000 0.455 427 L N 1.385 122.667 121.223 0.097 0.000 2.409 427 L HA 0.877 5.217 4.340 -0.000 0.000 0.272 427 L C -0.401 176.540 176.870 0.119 0.000 0.980 427 L CA -0.508 54.387 54.840 0.091 0.000 0.826 427 L CB 1.756 43.851 42.059 0.061 0.000 1.268 427 L HN 1.194 nan 8.230 nan 0.000 0.407 428 A N 4.751 127.660 122.820 0.149 0.000 2.566 428 A HA 0.858 5.178 4.320 -0.000 0.000 0.292 428 A C -1.370 176.318 177.584 0.173 0.000 1.112 428 A CA -0.513 51.641 52.037 0.196 0.000 0.707 428 A CB 1.840 21.051 19.000 0.352 0.000 1.302 428 A HN 0.582 nan 8.150 nan 0.000 0.409 429 I N 0.024 120.713 120.570 0.199 0.000 2.569 429 I HA 0.523 4.692 4.170 -0.000 0.000 0.296 429 I C -0.795 175.485 176.117 0.272 0.000 1.028 429 I CA -0.573 60.834 61.300 0.179 0.000 1.082 429 I CB 2.005 40.084 38.000 0.133 0.000 1.264 429 I HN 0.658 nan 8.210 nan 0.000 0.429 430 C N 4.376 123.816 119.300 0.233 0.000 2.381 430 C HA 0.688 5.148 4.460 -0.000 0.000 0.328 430 C C -0.202 175.004 174.990 0.359 0.000 1.190 430 C CA -0.087 59.111 59.018 0.300 0.000 1.369 430 C CB 0.737 28.568 27.740 0.152 0.000 2.029 430 C HN 0.872 nan 8.230 nan 0.000 0.448 431 T N 4.889 119.636 114.554 0.323 0.000 2.861 431 T HA 0.390 4.739 4.350 -0.000 0.000 0.287 431 T C 0.685 175.411 174.700 0.045 0.000 1.003 431 T CA -0.492 61.750 62.100 0.236 0.000 0.977 431 T CB 1.191 70.138 68.868 0.131 0.000 0.996 431 T HN 0.776 nan 8.240 nan 0.000 0.448 432 L N 5.557 126.522 121.223 -0.429 0.000 1.994 432 L HA 0.361 4.701 4.340 -0.000 0.000 0.208 432 L C 0.189 176.977 176.870 -0.137 0.000 1.071 432 L CA 1.842 56.283 54.840 -0.663 0.000 0.745 432 L CB -0.259 41.084 42.059 -1.193 0.000 0.892 432 L HN 0.610 nan 8.230 nan 0.000 0.431 433 L N -0.188 120.971 121.223 -0.107 0.000 2.346 433 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 433 L C -1.204 175.677 176.870 0.018 0.000 1.007 433 L CA -0.777 54.059 54.840 -0.005 0.000 0.818 433 L CB 1.673 43.706 42.059 -0.044 0.000 1.284 433 L HN -0.009 nan 8.230 nan 0.000 0.424 434 D N 1.925 122.348 120.400 0.039 0.000 2.629 434 D HA 0.263 4.903 4.640 -0.000 0.000 0.250 434 D C -0.864 175.451 176.300 0.024 0.000 1.126 434 D CA -0.462 53.557 54.000 0.032 0.000 0.852 434 D CB 1.683 42.503 40.800 0.034 0.000 1.335 434 D HN 0.276 nan 8.370 nan 0.000 0.518 435 K N 4.899 125.309 120.400 0.016 0.000 2.533 435 K HA 0.272 4.592 4.320 -0.000 0.000 0.207 435 K C -1.899 174.704 176.600 0.006 0.000 1.052 435 K CA -1.820 54.472 56.287 0.008 0.000 1.030 435 K CB 1.525 34.025 32.500 0.001 0.000 1.522 435 K HN 0.216 nan 8.250 nan 0.000 0.543 436 P HA -0.288 nan 4.420 nan 0.000 0.216 436 P C 1.258 178.559 177.300 0.000 0.000 1.157 436 P CA 1.490 64.593 63.100 0.004 0.000 0.880 436 P CB 0.186 31.888 31.700 0.003 0.000 0.791 437 S N -1.191 114.508 115.700 -0.002 0.000 2.493 437 S HA -0.137 4.333 4.470 -0.000 0.000 0.243 437 S C 1.641 176.236 174.600 -0.007 0.000 0.991 437 S CA 0.931 59.129 58.200 -0.005 0.000 0.957 437 S CB -0.833 62.363 63.200 -0.006 0.000 0.756 437 S HN 0.177 nan 8.310 nan 0.000 0.521 438 R N -0.148 120.348 120.500 -0.007 0.000 2.437 438 R HA 0.313 4.653 4.340 -0.000 0.000 0.257 438 R C 0.029 176.326 176.300 -0.005 0.000 0.927 438 R CA -0.487 55.608 56.100 -0.009 0.000 1.078 438 R CB 0.193 30.484 30.300 -0.014 0.000 1.161 438 R HN 0.149 nan 8.270 nan 0.000 0.529 439 R N 1.966 122.466 120.500 -0.001 0.000 2.484 439 R HA -0.057 4.283 4.340 -0.000 0.000 0.293 439 R C 0.558 176.859 176.300 0.001 0.000 1.023 439 R CA 0.876 56.978 56.100 0.002 0.000 1.037 439 R CB 0.282 30.584 30.300 0.004 0.000 0.951 439 R HN 0.214 nan 8.270 nan 0.000 0.418 440 E N 1.879 122.081 120.200 0.003 0.000 2.332 440 E HA 0.106 4.456 4.350 -0.000 0.000 0.202 440 E C -0.375 176.227 176.600 0.004 0.000 0.877 440 E CA 0.200 56.601 56.400 0.002 0.000 0.979 440 E CB 0.744 30.445 29.700 0.001 0.000 0.969 440 E HN 0.217 nan 8.360 nan 0.000 0.495 441 V N 2.781 122.700 119.914 0.007 0.000 2.407 441 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 441 V C -0.500 175.600 176.094 0.010 0.000 1.018 441 V CA -0.999 61.306 62.300 0.009 0.000 0.842 441 V CB 1.176 33.006 31.823 0.012 0.000 0.996 441 V HN 0.117 nan 8.190 nan 0.000 0.426 442 N N 3.499 122.203 118.700 0.008 0.000 2.468 442 N HA 0.296 5.036 4.740 -0.000 0.000 0.265 442 N C -0.858 174.659 175.510 0.011 0.000 1.199 442 N CA 0.391 53.445 53.050 0.008 0.000 0.928 442 N CB 1.128 39.617 38.487 0.004 0.000 1.059 442 N HN 0.539 nan 8.380 nan 0.000 0.467 443 V N 5.462 125.385 119.914 0.014 0.000 2.733 443 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 443 V C -2.397 173.709 176.094 0.019 0.000 1.084 443 V CA -1.735 60.577 62.300 0.019 0.000 0.905 443 V CB 2.035 33.874 31.823 0.027 0.000 1.010 443 V HN 0.744 nan 8.190 nan 0.000 0.424 444 P HA 0.207 nan 4.420 nan 0.000 0.271 444 P C -0.877 176.440 177.300 0.027 0.000 1.233 444 P CA 0.151 63.259 63.100 0.013 0.000 0.764 444 P CB 1.139 32.844 31.700 0.008 0.000 0.825 445 V N 4.393 124.319 119.914 0.019 0.000 2.325 445 V HA 0.073 4.193 4.120 -0.000 0.000 0.280 445 V C 1.242 177.337 176.094 0.002 0.000 1.016 445 V CA -0.257 62.069 62.300 0.044 0.000 0.818 445 V CB 0.959 32.814 31.823 0.053 0.000 1.019 445 V HN 0.373 nan 8.190 nan 0.000 0.434 446 E N 3.199 123.397 120.200 -0.003 0.000 2.051 446 E HA -0.036 4.313 4.350 -0.000 0.000 0.192 446 E C -0.142 176.174 176.600 -0.472 0.000 0.991 446 E CA 1.683 57.933 56.400 -0.250 0.000 0.799 446 E CB 0.012 29.571 29.700 -0.235 0.000 0.748 446 E HN 0.622 nan 8.360 nan 0.000 0.449 447 F N -0.286 119.697 119.950 0.055 0.000 2.493 447 F HA 0.495 5.022 4.527 -0.000 0.000 0.329 447 F C -0.222 175.616 175.800 0.064 0.000 1.126 447 F CA -0.818 57.215 58.000 0.055 0.000 0.937 447 F CB 1.252 40.297 39.000 0.075 0.000 1.146 447 F HN -0.242 nan 8.300 nan 0.000 0.442 448 I N 1.782 122.452 120.570 0.166 0.000 2.499 448 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 448 I C 0.935 177.061 176.117 0.015 0.000 1.048 448 I CA -0.530 60.826 61.300 0.095 0.000 1.062 448 I CB 2.182 40.205 38.000 0.039 0.000 1.238 448 I HN 0.822 nan 8.210 nan 0.000 0.426 449 G N 5.870 114.670 108.800 0.000 0.000 2.394 449 G HA2 0.034 3.994 3.960 -0.000 0.000 0.214 449 G HA3 0.034 3.994 3.960 -0.000 0.000 0.214 449 G C 0.173 174.721 174.900 -0.587 0.000 1.176 449 G CA 0.872 45.852 45.100 -0.200 0.000 0.786 449 G HN 0.420 nan 8.290 nan 0.000 0.533 450 F N -0.941 118.974 119.950 -0.059 0.000 2.608 450 F HA 0.556 5.083 4.527 -0.000 0.000 0.309 450 F C -0.362 175.412 175.800 -0.043 0.000 1.103 450 F CA -0.891 57.077 58.000 -0.052 0.000 0.954 450 F CB 2.310 41.265 39.000 -0.075 0.000 1.267 450 F HN -0.223 nan 8.300 nan 0.000 0.444 451 S N 4.138 119.917 115.700 0.132 0.000 2.437 451 S HA 0.768 5.238 4.470 -0.000 0.000 0.305 451 S C -0.805 173.839 174.600 0.073 0.000 1.109 451 S CA -0.572 57.671 58.200 0.072 0.000 1.099 451 S CB 0.713 63.934 63.200 0.034 0.000 1.004 451 S HN 0.489 nan 8.310 nan 0.000 0.475 452 I N 2.110 122.709 120.570 0.047 0.000 2.934 452 I HA 0.750 4.920 4.170 -0.000 0.000 0.306 452 I C -2.907 173.217 176.117 0.013 0.000 1.110 452 I CA -2.763 58.554 61.300 0.028 0.000 1.019 452 I CB 1.117 39.123 38.000 0.010 0.000 1.227 452 I HN 0.325 nan 8.210 nan 0.000 0.434 453 P HA 0.092 nan 4.420 nan 0.000 0.275 453 P C -0.438 176.861 177.300 -0.003 0.000 1.266 453 P CA -0.096 63.004 63.100 0.001 0.000 0.793 453 P CB 0.535 32.235 31.700 -0.000 0.000 1.074 454 D N 0.895 121.290 120.400 -0.008 0.000 2.598 454 D HA 0.002 4.641 4.640 -0.000 0.000 0.231 454 D C -0.209 176.083 176.300 -0.012 0.000 1.127 454 D CA 0.399 54.389 54.000 -0.016 0.000 1.126 454 D CB -0.480 40.305 40.800 -0.025 0.000 1.124 454 D HN 0.099 nan 8.370 nan 0.000 0.485 455 E N 0.953 121.154 120.200 0.002 0.000 2.242 455 E HA 0.107 4.457 4.350 -0.000 0.000 0.275 455 E C -0.242 176.404 176.600 0.075 0.000 1.002 455 E CA -0.762 55.654 56.400 0.028 0.000 0.841 455 E CB 1.298 31.006 29.700 0.015 0.000 1.109 455 E HN 0.362 nan 8.360 nan 0.000 0.394 456 F N 3.781 123.671 119.950 -0.099 0.000 2.494 456 F HA 0.079 4.606 4.527 -0.000 0.000 0.351 456 F C 0.169 175.887 175.800 -0.136 0.000 1.205 456 F CA -0.737 57.178 58.000 -0.141 0.000 1.125 456 F CB 0.121 39.006 39.000 -0.191 0.000 1.268 456 F HN 0.109 nan 8.300 nan 0.000 0.593 457 V N 5.239 125.306 119.914 0.255 0.000 2.769 457 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 457 V C -0.623 175.521 176.094 0.082 0.000 1.058 457 V CA -0.525 61.819 62.300 0.075 0.000 0.952 457 V CB 1.271 33.105 31.823 0.018 0.000 1.019 457 V HN 0.522 nan 8.190 nan 0.000 0.445 458 V N -0.782 119.124 119.914 -0.012 0.000 3.182 458 V HA 1.108 5.228 4.120 -0.000 0.000 0.308 458 V C 0.269 176.347 176.094 -0.027 0.000 1.240 458 V CA -0.267 62.047 62.300 0.023 0.000 1.063 458 V CB 0.859 32.688 31.823 0.009 0.000 1.076 458 V HN 2.743 nan 8.190 nan 0.000 0.446 459 G N -0.575 108.226 108.800 0.002 0.000 2.707 459 G HA2 0.165 4.125 3.960 -0.000 0.000 0.686 459 G HA3 0.165 4.125 3.960 -0.000 0.000 0.686 459 G C -0.484 174.432 174.900 0.026 0.000 1.315 459 G CA 0.501 45.556 45.100 -0.074 0.000 0.832 459 G HN 2.557 nan 8.290 nan 0.000 0.573 460 Y N -0.472 119.727 120.300 -0.168 0.000 3.491 460 Y HA -0.090 4.460 4.550 -0.000 0.000 0.215 460 Y C 2.109 177.914 175.900 -0.158 0.000 1.219 460 Y CA 3.325 61.330 58.100 -0.159 0.000 1.485 460 Y CB -1.063 37.309 38.460 -0.147 0.000 1.450 460 Y HN 2.794 nan 8.280 nan 0.000 0.603 461 G N -0.776 107.962 108.800 -0.103 0.000 2.313 461 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.215 461 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.215 461 G C 0.241 175.202 174.900 0.100 0.000 1.023 461 G CA -0.184 44.905 45.100 -0.019 0.000 0.626 461 G HN 0.495 nan 8.290 nan 0.000 0.503 462 I N 3.515 124.136 120.570 0.086 0.000 2.416 462 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 462 I C 0.332 176.530 176.117 0.136 0.000 1.051 462 I CA -0.256 61.108 61.300 0.106 0.000 1.375 462 I CB 0.791 38.842 38.000 0.086 0.000 1.407 462 I HN 0.435 nan 8.210 nan 0.000 0.516 463 D N 6.625 127.125 120.400 0.166 0.000 2.392 463 D HA 0.226 4.866 4.640 -0.000 0.000 0.246 463 D C -1.301 175.197 176.300 0.330 0.000 1.013 463 D CA -0.499 53.624 54.000 0.205 0.000 0.993 463 D CB 2.427 43.311 40.800 0.141 0.000 1.219 463 D HN 0.603 nan 8.370 nan 0.000 0.538 464 Y N -0.193 120.224 120.300 0.195 0.000 2.344 464 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 464 Y C -0.346 175.639 175.900 0.141 0.000 1.067 464 Y CA -0.450 57.788 58.100 0.230 0.000 1.247 464 Y CB 0.585 39.212 38.460 0.278 0.000 1.113 464 Y HN 0.840 nan 8.280 nan 0.000 0.465 465 A N 3.426 126.280 122.820 0.057 0.000 2.578 465 A HA -0.073 4.247 4.320 -0.000 0.000 0.298 465 A C 0.690 178.203 177.584 -0.119 0.000 1.472 465 A CA 1.741 53.698 52.037 -0.133 0.000 0.734 465 A CB -2.535 16.212 19.000 -0.421 0.000 1.091 465 A HN 2.234 nan 8.150 nan 0.000 0.426 466 Q N -2.028 117.752 119.800 -0.032 0.000 2.452 466 Q HA -0.163 4.177 4.340 -0.000 0.000 0.318 466 Q C 0.102 176.041 176.000 -0.100 0.000 1.386 466 Q CA 2.948 58.727 55.803 -0.040 0.000 0.872 466 Q CB -2.186 26.526 28.738 -0.044 0.000 1.151 466 Q HN 1.973 nan 8.270 nan 0.000 0.417 467 R N -2.479 117.943 120.500 -0.130 0.000 2.734 467 R HA 0.648 4.988 4.340 -0.000 0.000 0.271 467 R C -0.007 176.110 176.300 -0.304 0.000 1.021 467 R CA -0.568 55.308 56.100 -0.373 0.000 0.893 467 R CB 0.824 30.665 30.300 -0.766 0.000 1.244 467 R HN 0.699 nan 8.270 nan 0.000 0.464 468 Y N -1.604 118.601 120.300 -0.159 0.000 4.899 468 Y HA -0.334 4.216 4.550 -0.000 0.000 0.241 468 Y C 1.512 177.208 175.900 -0.341 0.000 0.976 468 Y CA 0.987 58.896 58.100 -0.318 0.000 1.952 468 Y CB -1.619 36.765 38.460 -0.127 0.000 1.496 468 Y HN 0.668 nan 8.280 nan 0.000 0.545 469 R N 0.828 121.260 120.500 -0.114 0.000 2.193 469 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 469 R C 1.484 177.806 176.300 0.036 0.000 1.110 469 R CA 1.891 58.009 56.100 0.030 0.000 0.988 469 R CB -0.261 30.126 30.300 0.144 0.000 0.871 469 R HN 0.831 nan 8.270 nan 0.000 0.458 470 H N -2.405 116.712 119.070 0.078 0.000 2.529 470 H HA 0.195 4.751 4.556 -0.000 0.000 0.277 470 H C -0.360 174.961 175.328 -0.011 0.000 1.004 470 H CA -0.708 55.375 56.048 0.058 0.000 1.167 470 H CB 0.024 29.820 29.762 0.058 0.000 1.445 470 H HN -0.074 nan 8.280 nan 0.000 0.554 471 L N 3.783 124.860 121.223 -0.243 0.000 2.455 471 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 471 L C -1.122 175.621 176.870 -0.212 0.000 1.174 471 L CA -2.195 52.452 54.840 -0.322 0.000 0.869 471 L CB 0.922 42.600 42.059 -0.635 0.000 1.130 471 L HN 0.218 nan 8.230 nan 0.000 0.474 472 P HA -0.056 nan 4.420 nan 0.000 0.241 472 P C -0.758 176.669 177.300 0.212 0.000 1.191 472 P CA 0.705 63.879 63.100 0.123 0.000 0.771 472 P CB 0.059 31.867 31.700 0.180 0.000 0.929 473 Y N -1.993 118.380 120.300 0.122 0.000 2.602 473 Y HA 0.612 5.162 4.550 -0.000 0.000 0.342 473 Y C -0.141 175.743 175.900 -0.025 0.000 1.029 473 Y CA -2.431 55.678 58.100 0.015 0.000 1.080 473 Y CB 0.466 38.915 38.460 -0.019 0.000 1.284 473 Y HN -0.381 nan 8.280 nan 0.000 0.485 474 I N 2.704 123.311 120.570 0.061 0.000 2.352 474 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 474 I C 0.659 176.850 176.117 0.124 0.000 1.036 474 I CA 0.014 61.294 61.300 -0.033 0.000 1.336 474 I CB 0.416 38.302 38.000 -0.190 0.000 1.407 474 I HN 0.941 nan 8.210 nan 0.000 0.497 475 G N 5.916 114.750 108.800 0.056 0.000 2.509 475 G HA2 0.507 4.466 3.960 -0.000 0.000 0.328 475 G HA3 0.507 4.466 3.960 -0.000 0.000 0.328 475 G C -0.825 174.040 174.900 -0.059 0.000 1.194 475 G CA -0.619 44.533 45.100 0.086 0.000 0.967 475 G HN 0.548 nan 8.290 nan 0.000 0.488 476 K N 0.526 120.869 120.400 -0.095 0.000 2.358 476 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 476 K C -0.913 175.531 176.600 -0.260 0.000 0.956 476 K CA -0.577 55.624 56.287 -0.142 0.000 0.834 476 K CB 1.856 34.303 32.500 -0.087 0.000 1.102 476 K HN 0.196 nan 8.250 nan 0.000 0.431 477 V N 7.251 126.871 119.914 -0.488 0.000 2.397 477 V HA 0.036 4.156 4.120 -0.000 0.000 0.262 477 V C 1.572 177.409 176.094 -0.428 0.000 1.047 477 V CA 0.086 61.939 62.300 -0.745 0.000 1.003 477 V CB 0.312 30.949 31.823 -1.976 0.000 1.037 477 V HN 0.852 nan 8.190 nan 0.000 0.480 478 I N 4.140 124.589 120.570 -0.201 0.000 2.162 478 I HA -0.035 4.134 4.170 -0.000 0.000 0.238 478 I C 0.600 176.704 176.117 -0.021 0.000 1.076 478 I CA 0.764 62.017 61.300 -0.078 0.000 1.353 478 I CB 0.004 37.982 38.000 -0.036 0.000 1.063 478 I HN 0.491 nan 8.210 nan 0.000 0.408 479 L N 0.083 121.333 121.223 0.044 0.000 2.262 479 L HA -0.154 4.186 4.340 -0.000 0.000 0.667 479 L C -0.169 176.754 176.870 0.088 0.000 1.023 479 L CA -0.441 54.464 54.840 0.108 0.000 1.375 479 L CB -1.409 40.704 42.059 0.089 0.000 2.104 479 L HN 0.182 nan 8.230 nan 0.000 0.981 480 L N 0.066 121.345 121.223 0.094 0.000 2.479 480 L HA 0.884 5.224 4.340 -0.000 0.000 0.248 480 L C 0.751 177.660 176.870 0.064 0.000 1.205 480 L CA 0.851 55.727 54.840 0.059 0.000 0.817 480 L CB 0.424 42.509 42.059 0.042 0.000 1.162 480 L HN 0.698 nan 8.230 nan 0.000 0.486 481 D N 0.000 120.428 120.400 0.046 0.000 6.856 481 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 481 D CA 0.000 54.026 54.000 0.044 0.000 0.868 481 D CB 0.000 40.822 40.800 0.037 0.000 0.688 481 D HN 0.000 nan 8.370 nan 0.000 0.683