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 2v9p_1_D DATA FIRST_RESID 301 DATA SEQUENCE TLNESXXXXK FDFGTMVQWA YDHKYAEESK IAYEYALAAG SDSNARAFLA DATA SEQUENCE TNSQAKHVKD CATMVRHYLR AETQALSMPA YIKARCKLAT GEGSWKSILT DATA SEQUENCE FFNYQNIELI TFINALKLWL KGIPKKNCLA FIGPPNTGKS MLCNSLIHFL DATA SEQUENCE GGSVLSFANH KSHFWLASLA DTRAALVDDA THACWRYFDT YLRNALDGYP DATA SEQUENCE VSIDRKHKAA VQIKAPPLLV TSNIDVQAED RYLYLHSRVQ TFRFEQPCTX DATA SEQUENCE ESGEQPFNIT DADWKSFFVR LWGRLDLID 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.715 174.700 0.025 0.000 1.109 301 T CA 0.000 62.130 62.100 0.050 0.000 1.349 301 T CB 0.000 68.915 68.868 0.078 0.000 0.612 302 L N 2.027 123.252 121.223 0.003 0.000 2.349 302 L HA 0.554 4.894 4.340 0.000 0.000 0.278 302 L C 0.223 177.094 176.870 0.001 0.000 0.996 302 L CA -0.983 53.857 54.840 -0.001 0.000 0.825 302 L CB 1.632 43.683 42.059 -0.013 0.000 1.243 302 L HN 0.683 nan 8.230 nan 0.000 0.412 303 N N 1.341 120.046 118.700 0.008 0.000 2.203 303 N HA 0.089 4.829 4.740 0.000 0.000 0.207 303 N C 0.131 175.632 175.510 -0.016 0.000 1.130 303 N CA 0.052 53.109 53.050 0.012 0.000 0.861 303 N CB 1.219 39.720 38.487 0.023 0.000 1.005 303 N HN 0.664 nan 8.380 nan 0.000 0.507 304 E N -0.123 120.065 120.200 -0.020 0.000 2.678 304 E HA 0.533 4.883 4.350 0.000 0.000 0.204 304 E C -0.682 175.899 176.600 -0.032 0.000 0.743 304 E CA -0.434 55.947 56.400 -0.031 0.000 1.082 304 E CB 1.419 31.105 29.700 -0.023 0.000 1.721 304 E HN -0.134 nan 8.360 nan 0.000 0.390 311 F N 2.187 122.155 119.950 0.030 0.000 2.529 311 F HA 0.317 4.844 4.527 0.000 0.000 0.365 311 F C -0.270 175.562 175.800 0.054 0.000 1.102 311 F CA 0.411 58.434 58.000 0.038 0.000 1.271 311 F CB 0.882 39.886 39.000 0.006 0.000 1.120 311 F HN 0.736 nan 8.300 nan 0.000 0.579 312 D N 5.344 125.301 120.400 -0.738 0.000 2.425 312 D HA 0.132 4.772 4.640 0.000 0.000 0.240 312 D C 0.531 176.260 176.300 -0.952 0.000 1.080 312 D CA -0.474 53.166 54.000 -0.599 0.000 0.836 312 D CB 0.589 41.227 40.800 -0.269 0.000 1.125 312 D HN 0.427 nan 8.370 nan 0.000 0.525 313 F N 3.736 123.277 119.950 -0.682 0.000 2.069 313 F HA 0.008 4.535 4.527 0.000 0.000 0.298 313 F C 2.124 177.824 175.800 -0.166 0.000 1.113 313 F CA 2.299 60.112 58.000 -0.310 0.000 1.214 313 F CB -0.519 38.541 39.000 0.100 0.000 0.978 313 F HN 0.528 nan 8.300 nan 0.000 0.474 314 G N -0.827 107.927 108.800 -0.076 0.000 2.505 314 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 314 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 314 G C 1.614 176.420 174.900 -0.155 0.000 1.145 314 G CA 1.676 46.719 45.100 -0.096 0.000 0.761 314 G HN 0.435 nan 8.290 nan 0.000 0.571 315 T N 0.643 115.097 114.554 -0.167 0.000 2.746 315 T HA -0.127 4.223 4.350 0.000 0.000 0.267 315 T C 2.259 176.936 174.700 -0.037 0.000 1.039 315 T CA 1.436 63.488 62.100 -0.080 0.000 1.142 315 T CB -0.189 68.629 68.868 -0.083 0.000 0.866 315 T HN 0.339 nan 8.240 nan 0.000 0.444 316 M N 1.209 120.688 119.600 -0.202 0.000 2.117 316 M HA -0.105 4.375 4.480 0.000 0.000 0.262 316 M C 2.076 178.289 176.300 -0.146 0.000 1.065 316 M CA 1.497 56.605 55.300 -0.319 0.000 1.114 316 M CB -0.286 32.010 32.600 -0.506 0.000 1.361 316 M HN 0.087 nan 8.290 nan 0.000 0.408 317 V N 0.545 120.291 119.914 -0.280 0.000 2.295 317 V HA -0.278 3.842 4.120 0.000 0.000 0.246 317 V C 2.364 178.502 176.094 0.074 0.000 1.049 317 V CA 2.175 64.395 62.300 -0.133 0.000 1.024 317 V CB -1.231 30.474 31.823 -0.197 0.000 0.648 317 V HN 0.550 nan 8.190 nan 0.000 0.447 318 Q N -0.266 119.565 119.800 0.051 0.000 2.062 318 Q HA -0.291 4.049 4.340 0.000 0.000 0.209 318 Q C 1.882 178.007 176.000 0.209 0.000 0.996 318 Q CA 2.830 58.691 55.803 0.098 0.000 0.859 318 Q CB -0.694 28.082 28.738 0.064 0.000 0.920 318 Q HN 0.722 nan 8.270 nan 0.000 0.415 319 W N 0.311 121.645 121.300 0.057 0.000 2.311 319 W HA -0.276 4.384 4.660 -0.000 0.000 0.326 319 W C 2.188 178.800 176.519 0.156 0.000 1.239 319 W CA 3.035 60.466 57.345 0.144 0.000 1.258 319 W CB -0.981 28.577 29.460 0.163 0.000 1.165 319 W HN 0.221 nan 8.180 nan 0.000 0.466 320 A N -0.576 122.319 122.820 0.126 0.000 1.917 320 A HA -0.295 4.025 4.320 0.000 0.000 0.219 320 A C 1.948 179.437 177.584 -0.158 0.000 1.182 320 A CA 1.920 53.857 52.037 -0.166 0.000 0.633 320 A CB -1.760 17.326 19.000 0.142 0.000 0.819 320 A HN 0.693 nan 8.150 nan 0.000 0.448 321 Y N 1.237 121.483 120.300 -0.091 0.000 2.097 321 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 321 Y C 1.970 177.761 175.900 -0.182 0.000 1.152 321 Y CA 2.181 60.230 58.100 -0.084 0.000 1.136 321 Y CB -0.255 38.185 38.460 -0.033 0.000 0.975 321 Y HN 0.368 nan 8.280 nan 0.000 0.498 322 D N -0.674 119.632 120.400 -0.158 0.000 2.116 322 D HA -0.226 4.414 4.640 0.000 0.000 0.193 322 D C 1.711 177.659 176.300 -0.587 0.000 0.998 322 D CA 1.945 55.751 54.000 -0.325 0.000 0.836 322 D CB -0.672 40.018 40.800 -0.183 0.000 0.951 322 D HN 0.599 nan 8.370 nan 0.000 0.449 323 H N 0.758 119.368 119.070 -0.766 0.000 2.543 323 H HA 0.062 4.618 4.556 0.000 0.000 0.269 323 H C 0.402 175.133 175.328 -0.995 0.000 1.005 323 H CA 0.297 55.703 56.048 -1.071 0.000 1.146 323 H CB 0.393 29.022 29.762 -1.887 0.000 1.353 323 H HN 0.013 nan 8.280 nan 0.000 0.595 324 K N -0.066 119.980 120.400 -0.589 0.000 2.975 324 K HA -0.245 4.075 4.320 0.000 0.000 0.257 324 K C -0.720 175.766 176.600 -0.191 0.000 1.005 324 K CA 0.679 56.736 56.287 -0.384 0.000 0.738 324 K CB -2.684 29.625 32.500 -0.319 0.000 1.236 324 K HN 0.574 nan 8.250 nan 0.000 0.483 325 Y N -0.150 120.043 120.300 -0.178 0.000 2.436 325 Y HA 0.260 4.810 4.550 0.000 0.000 0.343 325 Y C 1.469 177.334 175.900 -0.058 0.000 1.008 325 Y CA -0.255 57.770 58.100 -0.126 0.000 1.241 325 Y CB 0.947 39.286 38.460 -0.202 0.000 1.153 325 Y HN 0.204 nan 8.280 nan 0.000 0.521 326 A N 2.634 125.536 122.820 0.137 0.000 2.469 326 A HA 0.136 4.456 4.320 0.000 0.000 0.245 326 A C 0.044 177.670 177.584 0.071 0.000 1.221 326 A CA -0.098 51.990 52.037 0.084 0.000 0.946 326 A CB 0.273 19.307 19.000 0.056 0.000 1.049 326 A HN 0.636 nan 8.150 nan 0.000 0.529 327 E N 0.269 120.515 120.200 0.078 0.000 2.191 327 E HA 0.408 4.758 4.350 0.000 0.000 0.263 327 E C 0.317 176.951 176.600 0.056 0.000 0.881 327 E CA -0.414 56.018 56.400 0.054 0.000 0.757 327 E CB 0.893 30.619 29.700 0.043 0.000 1.147 327 E HN 0.246 nan 8.360 nan 0.000 0.414 328 E N 1.918 122.151 120.200 0.055 0.000 2.065 328 E HA -0.259 4.091 4.350 0.000 0.000 0.201 328 E C 1.315 177.960 176.600 0.076 0.000 1.016 328 E CA 2.360 58.801 56.400 0.070 0.000 0.818 328 E CB 0.053 29.790 29.700 0.060 0.000 0.749 328 E HN 0.700 nan 8.360 nan 0.000 0.453 329 S N 1.041 116.774 115.700 0.054 0.000 2.353 329 S HA -0.247 4.223 4.470 0.000 0.000 0.222 329 S C 1.899 176.542 174.600 0.073 0.000 1.035 329 S CA 1.521 59.754 58.200 0.055 0.000 1.025 329 S CB -0.344 62.864 63.200 0.012 0.000 0.902 329 S HN 0.179 nan 8.310 nan 0.000 0.440 330 K N 1.264 121.679 120.400 0.026 0.000 2.044 330 K HA -0.089 4.231 4.320 0.000 0.000 0.210 330 K C 2.079 178.679 176.600 0.000 0.000 1.049 330 K CA 1.547 57.815 56.287 -0.031 0.000 0.927 330 K CB -0.426 31.979 32.500 -0.159 0.000 0.713 330 K HN 0.344 nan 8.250 nan 0.000 0.443 331 I N 0.750 121.363 120.570 0.071 0.000 2.163 331 I HA -0.328 3.842 4.170 0.000 0.000 0.243 331 I C 2.483 178.707 176.117 0.179 0.000 1.085 331 I CA 1.401 62.828 61.300 0.212 0.000 1.347 331 I CB -0.427 37.687 38.000 0.189 0.000 1.044 331 I HN 0.327 nan 8.210 nan 0.000 0.408 332 A N 0.098 123.001 122.820 0.139 0.000 1.858 332 A HA -0.288 4.032 4.320 0.000 0.000 0.216 332 A C 2.308 180.000 177.584 0.179 0.000 1.190 332 A CA 1.749 53.879 52.037 0.156 0.000 0.617 332 A CB -1.159 17.971 19.000 0.216 0.000 0.827 332 A HN 0.503 nan 8.150 nan 0.000 0.443 333 Y N 0.501 120.838 120.300 0.061 0.000 2.145 333 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 333 Y C 2.360 178.281 175.900 0.035 0.000 1.145 333 Y CA 2.380 60.504 58.100 0.041 0.000 1.148 333 Y CB -0.362 38.103 38.460 0.010 0.000 0.981 333 Y HN 0.367 nan 8.280 nan 0.000 0.507 334 E N -0.868 119.336 120.200 0.006 0.000 2.106 334 E HA -0.210 4.140 4.350 0.000 0.000 0.192 334 E C 1.993 178.605 176.600 0.021 0.000 0.984 334 E CA 1.369 57.763 56.400 -0.009 0.000 0.806 334 E CB -0.731 29.000 29.700 0.053 0.000 0.750 334 E HN 0.615 nan 8.360 nan 0.000 0.458 335 Y N 0.072 120.203 120.300 -0.282 0.000 2.220 335 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 335 Y C 2.079 177.697 175.900 -0.471 0.000 1.129 335 Y CA 1.299 58.928 58.100 -0.786 0.000 1.161 335 Y CB -0.630 37.202 38.460 -1.048 0.000 0.997 335 Y HN 0.096 nan 8.280 nan 0.000 0.522 336 A N -0.163 122.541 122.820 -0.193 0.000 2.024 336 A HA -0.170 4.150 4.320 0.000 0.000 0.220 336 A C 2.269 179.721 177.584 -0.221 0.000 1.164 336 A CA 1.731 53.697 52.037 -0.118 0.000 0.643 336 A CB -1.024 17.988 19.000 0.020 0.000 0.806 336 A HN 0.532 nan 8.150 nan 0.000 0.451 337 L N -1.054 119.989 121.223 -0.301 0.000 2.044 337 L HA -0.125 4.215 4.340 0.000 0.000 0.205 337 L C 2.970 179.701 176.870 -0.232 0.000 1.075 337 L CA 0.942 55.621 54.840 -0.269 0.000 0.747 337 L CB -0.538 41.337 42.059 -0.307 0.000 0.903 337 L HN 0.398 nan 8.230 nan 0.000 0.435 338 A N 0.117 122.752 122.820 -0.308 0.000 2.234 338 A HA -0.141 4.179 4.320 0.000 0.000 0.216 338 A C 2.420 179.780 177.584 -0.373 0.000 1.167 338 A CA 1.364 53.192 52.037 -0.348 0.000 0.698 338 A CB -0.592 18.070 19.000 -0.563 0.000 0.779 338 A HN 0.430 nan 8.150 nan 0.000 0.475 339 A N -0.411 122.199 122.820 -0.351 0.000 2.019 339 A HA 0.109 4.429 4.320 0.000 0.000 0.219 339 A C 2.304 179.794 177.584 -0.157 0.000 1.164 339 A CA 1.709 53.593 52.037 -0.255 0.000 0.644 339 A CB -1.126 17.770 19.000 -0.174 0.000 0.805 339 A HN 0.707 nan 8.150 nan 0.000 0.449 340 G N -0.323 108.400 108.800 -0.130 0.000 2.422 340 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 340 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 340 G C 1.282 176.139 174.900 -0.071 0.000 1.146 340 G CA 1.546 46.596 45.100 -0.083 0.000 0.769 340 G HN 1.122 nan 8.290 nan 0.000 0.547 341 S N -1.056 114.594 115.700 -0.084 0.000 2.902 341 S HA 0.376 4.846 4.470 0.000 0.000 0.250 341 S C -0.871 173.684 174.600 -0.075 0.000 1.046 341 S CA -0.462 57.702 58.200 -0.060 0.000 1.069 341 S CB 0.797 63.976 63.200 -0.035 0.000 0.967 341 S HN 0.095 nan 8.310 nan 0.000 0.530 342 D N 1.402 121.732 120.400 -0.118 0.000 2.763 342 D HA 0.320 4.960 4.640 0.000 0.000 0.235 342 D C 0.965 177.192 176.300 -0.122 0.000 1.334 342 D CA -0.123 53.796 54.000 -0.135 0.000 0.950 342 D CB 2.106 42.761 40.800 -0.243 0.000 1.433 342 D HN 0.103 nan 8.370 nan 0.000 0.580 343 S N 3.324 118.988 115.700 -0.061 0.000 2.402 343 S HA -0.183 4.287 4.470 0.000 0.000 0.229 343 S C 1.589 176.194 174.600 0.009 0.000 1.021 343 S CA 1.000 59.185 58.200 -0.025 0.000 0.974 343 S CB -0.117 63.080 63.200 -0.005 0.000 0.800 343 S HN 0.461 nan 8.310 nan 0.000 0.484 344 N N 2.396 121.101 118.700 0.008 0.000 2.188 344 N HA 0.079 4.819 4.740 0.000 0.000 0.184 344 N C 1.765 177.383 175.510 0.180 0.000 1.018 344 N CA 1.470 54.586 53.050 0.111 0.000 0.858 344 N CB -0.710 37.828 38.487 0.084 0.000 0.989 344 N HN 0.529 nan 8.380 nan 0.000 0.426 345 A N 0.171 122.879 122.820 -0.187 0.000 1.969 345 A HA -0.039 4.281 4.320 0.000 0.000 0.218 345 A C 2.243 179.778 177.584 -0.083 0.000 1.169 345 A CA 0.993 52.740 52.037 -0.483 0.000 0.635 345 A CB -0.469 17.872 19.000 -1.098 0.000 0.810 345 A HN 0.302 nan 8.150 nan 0.000 0.445 346 R N -0.534 119.931 120.500 -0.058 0.000 2.075 346 R HA -0.057 4.283 4.340 0.000 0.000 0.232 346 R C 2.341 178.671 176.300 0.049 0.000 1.126 346 R CA 1.234 57.329 56.100 -0.009 0.000 0.963 346 R CB -0.316 29.970 30.300 -0.024 0.000 0.858 346 R HN 0.467 nan 8.270 nan 0.000 0.435 347 A N 0.283 123.171 122.820 0.113 0.000 1.930 347 A HA -0.193 4.127 4.320 0.000 0.000 0.217 347 A C 1.932 179.574 177.584 0.096 0.000 1.175 347 A CA 1.166 53.289 52.037 0.144 0.000 0.627 347 A CB -0.752 18.391 19.000 0.238 0.000 0.815 347 A HN 0.520 nan 8.150 nan 0.000 0.443 348 F N 0.801 120.744 119.950 -0.012 0.000 2.120 348 F HA -0.177 4.350 4.527 0.000 0.000 0.300 348 F C 1.610 177.288 175.800 -0.204 0.000 1.095 348 F CA 1.865 59.666 58.000 -0.331 0.000 1.249 348 F CB -0.216 38.736 39.000 -0.080 0.000 0.995 348 F HN 0.137 nan 8.300 nan 0.000 0.480 349 L N -0.303 120.829 121.223 -0.152 0.000 2.552 349 L HA 0.041 4.381 4.340 0.000 0.000 0.227 349 L C 2.367 179.123 176.870 -0.189 0.000 1.146 349 L CA 0.585 55.294 54.840 -0.218 0.000 0.858 349 L CB -0.811 41.224 42.059 -0.040 0.000 0.969 349 L HN 0.289 nan 8.230 nan 0.000 0.451 350 A N -0.554 122.174 122.820 -0.153 0.000 2.044 350 A HA 0.064 4.384 4.320 0.000 0.000 0.213 350 A C 1.343 178.853 177.584 -0.122 0.000 1.169 350 A CA 0.513 52.488 52.037 -0.103 0.000 0.724 350 A CB -0.348 18.626 19.000 -0.044 0.000 0.840 350 A HN 0.369 nan 8.150 nan 0.000 0.463 351 T N -1.346 113.096 114.554 -0.187 0.000 2.900 351 T HA 0.146 4.496 4.350 0.000 0.000 0.307 351 T C 0.492 175.096 174.700 -0.160 0.000 1.065 351 T CA -0.194 61.813 62.100 -0.154 0.000 1.105 351 T CB 0.533 69.290 68.868 -0.184 0.000 0.979 351 T HN 0.277 nan 8.240 nan 0.000 0.544 352 N N 0.544 119.191 118.700 -0.088 0.000 2.412 352 N HA 0.002 4.742 4.740 0.000 0.000 0.184 352 N C 0.928 176.388 175.510 -0.084 0.000 1.101 352 N CA 0.364 53.364 53.050 -0.084 0.000 0.881 352 N CB 0.257 38.712 38.487 -0.053 0.000 0.969 352 N HN 0.780 nan 8.380 nan 0.000 0.459 353 S N -0.215 115.446 115.700 -0.065 0.000 2.601 353 S HA 0.142 4.612 4.470 0.000 0.000 0.244 353 S C 1.311 175.884 174.600 -0.046 0.000 1.001 353 S CA -0.523 57.625 58.200 -0.086 0.000 0.984 353 S CB 0.322 63.446 63.200 -0.126 0.000 0.842 353 S HN 0.154 nan 8.310 nan 0.000 0.474 354 Q N 2.112 121.852 119.800 -0.099 0.000 2.118 354 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 354 Q C 2.359 178.396 176.000 0.061 0.000 0.998 354 Q CA 1.826 57.513 55.803 -0.194 0.000 0.872 354 Q CB -0.827 27.517 28.738 -0.657 0.000 0.925 354 Q HN 0.739 nan 8.270 nan 0.000 0.414 355 A N 1.824 124.640 122.820 -0.007 0.000 1.917 355 A HA -0.277 4.043 4.320 0.000 0.000 0.219 355 A C 2.123 179.726 177.584 0.032 0.000 1.182 355 A CA 1.926 53.981 52.037 0.029 0.000 0.633 355 A CB -0.606 18.387 19.000 -0.013 0.000 0.819 355 A HN 0.341 nan 8.150 nan 0.000 0.448 356 K N -1.437 118.929 120.400 -0.056 0.000 2.057 356 K HA -0.191 4.129 4.320 0.000 0.000 0.206 356 K C 1.954 178.525 176.600 -0.048 0.000 1.050 356 K CA 1.369 57.584 56.287 -0.120 0.000 0.935 356 K CB -0.368 31.974 32.500 -0.264 0.000 0.715 356 K HN 0.655 nan 8.250 nan 0.000 0.439 357 H N 0.358 119.522 119.070 0.157 0.000 2.353 357 H HA -0.100 4.456 4.556 0.000 0.000 0.300 357 H C 2.340 177.908 175.328 0.401 0.000 1.090 357 H CA 1.586 57.851 56.048 0.362 0.000 1.327 357 H CB -0.301 29.711 29.762 0.416 0.000 1.383 357 H HN 0.034 nan 8.280 nan 0.000 0.508 358 V N 1.400 121.569 119.914 0.426 0.000 2.287 358 V HA -0.270 3.850 4.120 0.000 0.000 0.248 358 V C 2.655 178.870 176.094 0.202 0.000 1.053 358 V CA 2.065 64.530 62.300 0.274 0.000 1.027 358 V CB -0.470 31.502 31.823 0.250 0.000 0.646 358 V HN 0.339 nan 8.190 nan 0.000 0.447 359 K N -0.077 120.416 120.400 0.154 0.000 2.002 359 K HA -0.237 4.083 4.320 0.000 0.000 0.209 359 K C 1.891 178.553 176.600 0.104 0.000 1.048 359 K CA 2.098 58.435 56.287 0.083 0.000 0.930 359 K CB -0.273 32.239 32.500 0.020 0.000 0.714 359 K HN 0.433 nan 8.250 nan 0.000 0.438 360 D N 0.485 120.980 120.400 0.158 0.000 2.144 360 D HA -0.157 4.483 4.640 0.000 0.000 0.200 360 D C 1.988 178.559 176.300 0.451 0.000 0.978 360 D CA 0.771 54.900 54.000 0.215 0.000 0.833 360 D CB -0.657 40.165 40.800 0.037 0.000 0.961 360 D HN 0.280 nan 8.370 nan 0.000 0.470 361 C N 1.004 120.613 119.300 0.513 0.000 2.413 361 C HA -0.137 4.323 4.460 0.000 0.000 0.277 361 C C 2.903 177.977 174.990 0.141 0.000 1.228 361 C CA 1.531 60.698 59.018 0.249 0.000 1.731 361 C CB -1.056 26.750 27.740 0.111 0.000 2.042 361 C HN 0.370 nan 8.230 nan 0.000 0.468 362 A N -0.406 122.483 122.820 0.116 0.000 1.908 362 A HA -0.165 4.155 4.320 0.000 0.000 0.218 362 A C 2.239 179.813 177.584 -0.016 0.000 1.181 362 A CA 2.689 54.760 52.037 0.056 0.000 0.627 362 A CB -1.289 17.740 19.000 0.049 0.000 0.818 362 A HN 0.674 nan 8.150 nan 0.000 0.445 363 T N -0.528 114.002 114.554 -0.039 0.000 2.684 363 T HA -0.205 4.145 4.350 0.000 0.000 0.267 363 T C 1.904 176.403 174.700 -0.335 0.000 1.036 363 T CA 1.933 63.904 62.100 -0.216 0.000 1.148 363 T CB -0.289 68.493 68.868 -0.143 0.000 0.863 363 T HN 0.318 nan 8.240 nan 0.000 0.436 364 M N 0.905 120.460 119.600 -0.076 0.000 2.132 364 M HA 0.001 4.481 4.480 0.000 0.000 0.263 364 M C 2.261 178.433 176.300 -0.214 0.000 1.065 364 M CA 1.029 56.264 55.300 -0.107 0.000 1.122 364 M CB -0.771 31.886 32.600 0.095 0.000 1.365 364 M HN 0.076 nan 8.290 nan 0.000 0.411 365 V N -0.160 119.759 119.914 0.008 0.000 2.261 365 V HA -0.310 3.810 4.120 0.000 0.000 0.246 365 V C 2.377 178.535 176.094 0.108 0.000 1.047 365 V CA 1.912 64.309 62.300 0.161 0.000 1.015 365 V CB -0.687 31.229 31.823 0.155 0.000 0.642 365 V HN 0.427 nan 8.190 nan 0.000 0.446 366 R N -1.103 119.393 120.500 -0.006 0.000 2.119 366 R HA -0.212 4.128 4.340 0.000 0.000 0.246 366 R C 2.329 178.637 176.300 0.013 0.000 1.146 366 R CA 1.878 57.964 56.100 -0.024 0.000 0.962 366 R CB -0.619 29.617 30.300 -0.107 0.000 0.863 366 R HN 0.593 nan 8.270 nan 0.000 0.442 367 H N -0.300 118.733 119.070 -0.061 0.000 2.265 367 H HA -0.184 4.372 4.556 0.000 0.000 0.295 367 H C 2.063 177.386 175.328 -0.009 0.000 1.084 367 H CA 1.818 57.803 56.048 -0.105 0.000 1.261 367 H CB -0.822 28.775 29.762 -0.275 0.000 1.360 367 H HN 0.384 nan 8.280 nan 0.000 0.487 368 Y N 0.363 120.784 120.300 0.202 0.000 2.145 368 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 368 Y C 2.951 178.945 175.900 0.157 0.000 1.145 368 Y CA 0.299 58.478 58.100 0.131 0.000 1.148 368 Y CB -0.240 38.274 38.460 0.089 0.000 0.981 368 Y HN 0.030 nan 8.280 nan 0.000 0.507 369 L N -0.303 121.122 121.223 0.337 0.000 2.027 369 L HA -0.227 4.113 4.340 0.000 0.000 0.206 369 L C 2.674 179.636 176.870 0.153 0.000 1.074 369 L CA 1.277 56.254 54.840 0.227 0.000 0.745 369 L CB -0.519 41.630 42.059 0.150 0.000 0.898 369 L HN 0.189 nan 8.230 nan 0.000 0.433 370 R N 0.386 120.963 120.500 0.129 0.000 2.080 370 R HA -0.217 4.123 4.340 0.000 0.000 0.236 370 R C 2.331 178.686 176.300 0.092 0.000 1.137 370 R CA 1.775 57.930 56.100 0.091 0.000 0.943 370 R CB -0.325 30.027 30.300 0.088 0.000 0.846 370 R HN 0.338 nan 8.270 nan 0.000 0.431 371 A N 1.453 124.346 122.820 0.122 0.000 1.940 371 A HA -0.238 4.082 4.320 0.000 0.000 0.219 371 A C 1.964 179.604 177.584 0.093 0.000 1.176 371 A CA 1.901 53.999 52.037 0.102 0.000 0.631 371 A CB -0.597 18.479 19.000 0.126 0.000 0.814 371 A HN 0.763 nan 8.150 nan 0.000 0.446 372 E N -1.385 118.889 120.200 0.123 0.000 2.158 372 E HA -0.091 4.259 4.350 0.000 0.000 0.191 372 E C 1.679 178.340 176.600 0.102 0.000 0.982 372 E CA 1.367 57.833 56.400 0.109 0.000 0.823 372 E CB -0.682 29.101 29.700 0.138 0.000 0.766 372 E HN 0.375 nan 8.360 nan 0.000 0.468 373 T N 1.120 115.736 114.554 0.103 0.000 2.777 373 T HA -0.103 4.247 4.350 0.000 0.000 0.266 373 T C 1.813 176.507 174.700 -0.010 0.000 1.040 373 T CA 1.261 63.416 62.100 0.091 0.000 1.141 373 T CB -0.070 68.843 68.868 0.075 0.000 0.868 373 T HN 0.173 nan 8.240 nan 0.000 0.444 374 Q N 0.706 120.500 119.800 -0.011 0.000 2.172 374 Q HA 0.130 4.470 4.340 0.000 0.000 0.200 374 Q C 2.639 178.627 176.000 -0.021 0.000 0.964 374 Q CA 1.143 56.922 55.803 -0.040 0.000 0.855 374 Q CB -0.488 28.238 28.738 -0.019 0.000 0.918 374 Q HN 0.567 nan 8.270 nan 0.000 0.444 375 A N 0.765 123.592 122.820 0.013 0.000 1.969 375 A HA -0.044 4.276 4.320 0.000 0.000 0.218 375 A C 0.982 178.580 177.584 0.024 0.000 1.169 375 A CA 0.439 52.487 52.037 0.019 0.000 0.635 375 A CB -0.158 18.862 19.000 0.032 0.000 0.810 375 A HN 0.166 nan 8.150 nan 0.000 0.445 376 L N 1.391 122.640 121.223 0.043 0.000 2.416 376 L HA 0.217 4.557 4.340 0.000 0.000 0.272 376 L C 1.164 178.058 176.870 0.040 0.000 1.161 376 L CA 0.173 55.056 54.840 0.071 0.000 0.845 376 L CB -0.010 42.144 42.059 0.158 0.000 1.119 376 L HN 0.433 nan 8.230 nan 0.000 0.464 377 S N 2.301 118.031 115.700 0.049 0.000 2.617 377 S HA 0.137 4.607 4.470 0.000 0.000 0.259 377 S C 1.131 175.763 174.600 0.054 0.000 1.301 377 S CA -0.529 57.687 58.200 0.027 0.000 0.984 377 S CB 0.721 63.941 63.200 0.034 0.000 0.954 377 S HN 0.572 nan 8.310 nan 0.000 0.572 378 M N 1.698 121.305 119.600 0.012 0.000 2.086 378 M HA 0.101 4.581 4.480 0.000 0.000 0.261 378 M C -1.396 174.963 176.300 0.097 0.000 1.067 378 M CA 1.131 56.450 55.300 0.031 0.000 1.116 378 M CB -1.993 30.585 32.600 -0.037 0.000 1.348 378 M HN 0.525 nan 8.290 nan 0.000 0.407 379 P HA -0.110 nan 4.420 nan 0.000 0.213 379 P C 1.235 178.717 177.300 0.303 0.000 1.170 379 P CA 2.464 65.647 63.100 0.138 0.000 0.902 379 P CB -0.439 31.342 31.700 0.136 0.000 0.789 380 A N -1.718 121.232 122.820 0.218 0.000 1.986 380 A HA -0.257 4.063 4.320 0.000 0.000 0.220 380 A C 2.334 180.007 177.584 0.149 0.000 1.171 380 A CA 1.735 53.877 52.037 0.174 0.000 0.640 380 A CB -1.922 17.151 19.000 0.122 0.000 0.811 380 A HN 0.191 nan 8.150 nan 0.000 0.451 381 Y N 0.225 120.544 120.300 0.032 0.000 2.133 381 Y HA -0.130 4.420 4.550 0.000 0.000 0.287 381 Y C 2.029 177.902 175.900 -0.045 0.000 1.134 381 Y CA 1.737 59.823 58.100 -0.023 0.000 1.133 381 Y CB -0.296 38.133 38.460 -0.052 0.000 0.987 381 Y HN 0.246 nan 8.280 nan 0.000 0.502 382 I N 0.342 120.927 120.570 0.026 0.000 2.264 382 I HA -0.344 3.826 4.170 0.000 0.000 0.248 382 I C 2.535 178.648 176.117 -0.006 0.000 1.111 382 I CA 1.664 62.913 61.300 -0.084 0.000 1.382 382 I CB -0.435 37.569 38.000 0.007 0.000 1.060 382 I HN 0.192 nan 8.210 nan 0.000 0.418 383 K N 1.104 121.595 120.400 0.152 0.000 2.020 383 K HA -0.247 4.073 4.320 0.000 0.000 0.212 383 K C 2.197 178.753 176.600 -0.073 0.000 1.050 383 K CA 1.857 58.175 56.287 0.052 0.000 0.929 383 K CB -0.206 32.332 32.500 0.063 0.000 0.714 383 K HN 0.327 nan 8.250 nan 0.000 0.443 384 A N 1.132 123.866 122.820 -0.142 0.000 1.972 384 A HA -0.138 4.182 4.320 0.000 0.000 0.219 384 A C 1.958 179.363 177.584 -0.297 0.000 1.169 384 A CA 1.192 53.108 52.037 -0.202 0.000 0.635 384 A CB -0.362 18.510 19.000 -0.214 0.000 0.810 384 A HN 0.214 nan 8.150 nan 0.000 0.446 385 R N -0.561 119.662 120.500 -0.462 0.000 2.092 385 R HA -0.064 4.276 4.340 0.000 0.000 0.231 385 R C 2.156 178.222 176.300 -0.390 0.000 1.119 385 R CA 1.337 57.063 56.100 -0.624 0.000 0.970 385 R CB -1.611 28.063 30.300 -1.044 0.000 0.864 385 R HN 0.612 nan 8.270 nan 0.000 0.440 386 C N 1.097 120.343 119.300 -0.090 0.000 2.446 386 C HA -0.009 4.451 4.460 0.000 0.000 0.277 386 C C 2.678 177.725 174.990 0.095 0.000 1.275 386 C CA 0.335 59.478 59.018 0.210 0.000 1.727 386 C CB -0.536 27.345 27.740 0.235 0.000 2.010 386 C HN 0.446 nan 8.230 nan 0.000 0.486 387 K N 0.565 120.959 120.400 -0.010 0.000 2.152 387 K HA -0.119 4.201 4.320 0.000 0.000 0.206 387 K C 1.928 178.512 176.600 -0.027 0.000 1.048 387 K CA 1.245 57.516 56.287 -0.026 0.000 0.933 387 K CB -0.373 32.090 32.500 -0.062 0.000 0.721 387 K HN 0.502 nan 8.250 nan 0.000 0.447 388 L N 0.668 121.852 121.223 -0.064 0.000 2.131 388 L HA -0.003 4.337 4.340 0.000 0.000 0.206 388 L C 0.913 177.788 176.870 0.009 0.000 1.087 388 L CA 0.238 55.037 54.840 -0.068 0.000 0.767 388 L CB -0.244 41.724 42.059 -0.151 0.000 0.917 388 L HN 0.070 nan 8.230 nan 0.000 0.441 389 A N -0.072 122.802 122.820 0.089 0.000 2.462 389 A HA 0.390 4.710 4.320 0.000 0.000 0.243 389 A C 0.200 177.869 177.584 0.141 0.000 1.076 389 A CA 0.308 52.459 52.037 0.190 0.000 0.773 389 A CB 0.087 19.322 19.000 0.391 0.000 1.010 389 A HN 0.390 nan 8.150 nan 0.000 0.493 390 T N -1.089 113.544 114.554 0.131 0.000 2.865 390 T HA 0.882 5.232 4.350 0.000 0.000 0.294 390 T C 0.097 174.853 174.700 0.093 0.000 1.119 390 T CA -0.094 62.063 62.100 0.094 0.000 1.007 390 T CB 1.455 70.360 68.868 0.062 0.000 1.225 390 T HN 2.606 nan 8.240 nan 0.000 0.515 391 G N 0.475 109.316 108.800 0.068 0.000 2.525 391 G HA2 0.158 4.118 3.960 0.000 0.000 0.685 391 G HA3 0.158 4.118 3.960 0.000 0.000 0.685 391 G C -1.297 173.632 174.900 0.049 0.000 1.290 391 G CA -1.026 44.106 45.100 0.053 0.000 0.915 391 G HN 0.846 nan 8.290 nan 0.000 0.548 392 E N 0.167 120.386 120.200 0.030 0.000 2.316 392 E HA 0.548 4.898 4.350 0.000 0.000 0.275 392 E C 0.652 177.263 176.600 0.018 0.000 1.029 392 E CA 0.859 57.272 56.400 0.021 0.000 0.871 392 E CB 1.272 30.973 29.700 0.002 0.000 1.022 392 E HN 1.416 nan 8.360 nan 0.000 0.418 393 G N 0.300 109.114 108.800 0.023 0.000 2.698 393 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 393 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 393 G C -1.243 173.667 174.900 0.017 0.000 1.437 393 G CA -0.398 44.712 45.100 0.016 0.000 0.852 393 G HN 0.367 nan 8.290 nan 0.000 0.499 394 S N -0.292 115.397 115.700 -0.018 0.000 2.533 394 S HA 0.489 4.959 4.470 0.000 0.000 0.271 394 S C 0.444 175.022 174.600 -0.036 0.000 1.143 394 S CA -0.478 57.701 58.200 -0.035 0.000 0.891 394 S CB 0.785 63.886 63.200 -0.166 0.000 1.105 394 S HN 1.119 nan 8.310 nan 0.000 0.468 395 W N 4.204 125.512 121.300 0.013 0.000 2.525 395 W HA 0.036 4.696 4.660 -0.000 0.000 0.259 395 W C 0.687 177.231 176.519 0.041 0.000 1.253 395 W CA 0.498 57.875 57.345 0.053 0.000 1.262 395 W CB -0.748 28.776 29.460 0.107 0.000 1.122 395 W HN 0.671 nan 8.180 nan 0.000 0.607 396 K N 1.239 121.186 120.400 -0.754 0.000 2.147 396 K HA -0.123 4.197 4.320 0.000 0.000 0.205 396 K C 2.409 178.853 176.600 -0.260 0.000 1.049 396 K CA 1.994 57.870 56.287 -0.686 0.000 0.936 396 K CB -0.261 31.814 32.500 -0.708 0.000 0.722 396 K HN -0.059 nan 8.250 nan 0.000 0.446 397 S N 1.200 116.783 115.700 -0.194 0.000 2.365 397 S HA -0.176 4.294 4.470 0.000 0.000 0.225 397 S C 1.915 176.475 174.600 -0.067 0.000 1.039 397 S CA 1.395 59.526 58.200 -0.115 0.000 1.033 397 S CB -0.290 62.817 63.200 -0.156 0.000 0.887 397 S HN 0.213 nan 8.310 nan 0.000 0.447 398 I N 0.838 121.345 120.570 -0.105 0.000 2.163 398 I HA -0.166 4.004 4.170 0.000 0.000 0.240 398 I C 2.339 178.589 176.117 0.221 0.000 1.081 398 I CA 0.776 62.045 61.300 -0.051 0.000 1.353 398 I CB -0.433 37.434 38.000 -0.221 0.000 1.054 398 I HN 0.222 nan 8.210 nan 0.000 0.407 399 L N 0.678 122.040 121.223 0.232 0.000 1.971 399 L HA -0.258 4.082 4.340 0.000 0.000 0.215 399 L C 2.535 179.505 176.870 0.166 0.000 1.072 399 L CA 2.420 57.410 54.840 0.250 0.000 0.758 399 L CB -1.071 41.086 42.059 0.164 0.000 0.889 399 L HN 0.223 nan 8.230 nan 0.000 0.433 400 T N -0.305 114.299 114.554 0.083 0.000 2.685 400 T HA -0.294 4.056 4.350 0.000 0.000 0.268 400 T C 1.615 176.381 174.700 0.110 0.000 1.034 400 T CA 2.152 64.318 62.100 0.110 0.000 1.149 400 T CB -0.771 68.173 68.868 0.127 0.000 0.860 400 T HN 0.439 nan 8.240 nan 0.000 0.449 401 F N 0.952 120.830 119.950 -0.121 0.000 2.084 401 F HA 0.038 4.565 4.527 0.000 0.000 0.296 401 F C 1.838 177.355 175.800 -0.472 0.000 1.111 401 F CA 0.788 58.493 58.000 -0.491 0.000 1.224 401 F CB -0.580 38.059 39.000 -0.601 0.000 0.991 401 F HN 0.065 nan 8.300 nan 0.000 0.471 402 F N 0.891 120.662 119.950 -0.298 0.000 2.134 402 F HA -0.213 4.314 4.527 0.000 0.000 0.299 402 F C 2.218 177.857 175.800 -0.269 0.000 1.097 402 F CA 1.798 59.601 58.000 -0.328 0.000 1.264 402 F CB -1.124 37.824 39.000 -0.088 0.000 1.001 402 F HN -0.014 nan 8.300 nan 0.000 0.479 403 N N -1.029 117.696 118.700 0.042 0.000 2.166 403 N HA -0.244 4.496 4.740 0.000 0.000 0.186 403 N C 1.695 177.159 175.510 -0.076 0.000 1.019 403 N CA 1.118 54.176 53.050 0.013 0.000 0.856 403 N CB -0.660 37.865 38.487 0.062 0.000 0.993 403 N HN 0.310 nan 8.380 nan 0.000 0.426 404 Y N 1.256 121.368 120.300 -0.314 0.000 2.293 404 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 404 Y C 1.326 176.936 175.900 -0.482 0.000 1.137 404 Y CA 1.234 59.105 58.100 -0.383 0.000 1.202 404 Y CB 0.014 38.129 38.460 -0.575 0.000 0.990 404 Y HN 0.055 nan 8.280 nan 0.000 0.537 405 Q N 1.143 120.500 119.800 -0.738 0.000 2.322 405 Q HA 0.014 4.354 4.340 0.000 0.000 0.203 405 Q C -0.208 175.594 176.000 -0.330 0.000 0.923 405 Q CA 0.328 55.707 55.803 -0.706 0.000 0.949 405 Q CB -0.624 27.480 28.738 -1.056 0.000 1.039 405 Q HN 0.586 nan 8.270 nan 0.000 0.496 406 N N 0.577 119.130 118.700 -0.245 0.000 2.727 406 N HA -0.215 4.525 4.740 0.000 0.000 0.249 406 N C -0.721 174.791 175.510 0.003 0.000 1.048 406 N CA 0.707 53.697 53.050 -0.100 0.000 0.714 406 N CB -1.331 37.093 38.487 -0.104 0.000 0.959 406 N HN 0.347 nan 8.380 nan 0.000 0.544 407 I N 0.713 121.324 120.570 0.068 0.000 2.466 407 I HA 0.146 4.316 4.170 0.000 0.000 0.289 407 I C 0.500 176.726 176.117 0.181 0.000 1.026 407 I CA -0.715 60.702 61.300 0.194 0.000 1.078 407 I CB 1.826 40.077 38.000 0.417 0.000 1.249 407 I HN -0.132 nan 8.210 nan 0.000 0.429 408 E N 5.076 125.360 120.200 0.140 0.000 2.376 408 E HA -0.008 4.342 4.350 0.000 0.000 0.266 408 E C 0.729 177.390 176.600 0.101 0.000 1.009 408 E CA -0.162 56.305 56.400 0.112 0.000 0.902 408 E CB 1.566 31.318 29.700 0.087 0.000 0.972 408 E HN 0.472 nan 8.360 nan 0.000 0.439 409 L N 4.238 125.514 121.223 0.089 0.000 2.131 409 L HA -0.158 4.182 4.340 0.000 0.000 0.210 409 L C 2.054 178.965 176.870 0.068 0.000 1.092 409 L CA 1.350 56.215 54.840 0.041 0.000 0.759 409 L CB -0.287 41.869 42.059 0.163 0.000 0.903 409 L HN 0.689 nan 8.230 nan 0.000 0.435 410 I N -1.271 119.340 120.570 0.070 0.000 2.286 410 I HA -0.344 3.826 4.170 0.000 0.000 0.248 410 I C 2.043 178.202 176.117 0.070 0.000 1.115 410 I CA 1.668 62.996 61.300 0.047 0.000 1.392 410 I CB -0.159 37.860 38.000 0.031 0.000 1.065 410 I HN 0.341 nan 8.210 nan 0.000 0.418 411 T N 0.803 115.425 114.554 0.114 0.000 2.720 411 T HA -0.263 4.087 4.350 0.000 0.000 0.268 411 T C 1.587 176.466 174.700 0.298 0.000 1.037 411 T CA 1.921 64.127 62.100 0.176 0.000 1.144 411 T CB -0.571 68.427 68.868 0.217 0.000 0.864 411 T HN 0.421 nan 8.240 nan 0.000 0.444 412 F N 1.692 121.689 119.950 0.079 0.000 2.113 412 F HA 0.061 4.588 4.527 -0.000 0.000 0.297 412 F C 1.942 177.757 175.800 0.025 0.000 1.103 412 F CA 0.455 58.419 58.000 -0.061 0.000 1.248 412 F CB -0.612 37.953 39.000 -0.725 0.000 0.999 412 F HN 0.062 nan 8.300 nan 0.000 0.475 413 I N 0.730 121.231 120.570 -0.116 0.000 2.118 413 I HA -0.410 3.760 4.170 0.000 0.000 0.241 413 I C 2.203 178.247 176.117 -0.122 0.000 1.070 413 I CA 1.598 62.802 61.300 -0.160 0.000 1.327 413 I CB -0.783 37.172 38.000 -0.074 0.000 1.034 413 I HN 0.181 nan 8.210 nan 0.000 0.405 414 N N 1.088 119.765 118.700 -0.038 0.000 2.061 414 N HA -0.193 4.547 4.740 0.000 0.000 0.193 414 N C 1.893 177.410 175.510 0.012 0.000 1.030 414 N CA 1.881 54.926 53.050 -0.007 0.000 0.856 414 N CB -0.547 37.950 38.487 0.018 0.000 1.023 414 N HN 0.427 nan 8.380 nan 0.000 0.424 415 A N 0.938 123.789 122.820 0.051 0.000 1.877 415 A HA -0.074 4.246 4.320 0.000 0.000 0.216 415 A C 2.304 179.931 177.584 0.070 0.000 1.186 415 A CA 1.002 53.104 52.037 0.109 0.000 0.620 415 A CB -0.789 18.394 19.000 0.304 0.000 0.822 415 A HN 0.236 nan 8.150 nan 0.000 0.443 416 L N 0.219 121.366 121.223 -0.127 0.000 2.046 416 L HA -0.155 4.185 4.340 0.000 0.000 0.208 416 L C 2.396 179.333 176.870 0.112 0.000 1.077 416 L CA 2.650 57.435 54.840 -0.093 0.000 0.747 416 L CB -0.493 41.273 42.059 -0.488 0.000 0.896 416 L HN 0.514 nan 8.230 nan 0.000 0.432 417 K N -0.926 119.486 120.400 0.021 0.000 2.074 417 K HA -0.201 4.119 4.320 0.000 0.000 0.209 417 K C 1.820 178.455 176.600 0.058 0.000 1.048 417 K CA 1.753 58.057 56.287 0.029 0.000 0.926 417 K CB -0.090 32.398 32.500 -0.021 0.000 0.713 417 K HN 0.326 nan 8.250 nan 0.000 0.444 418 L N -0.550 120.722 121.223 0.081 0.000 2.127 418 L HA -0.094 4.246 4.340 0.000 0.000 0.203 418 L C 2.312 179.253 176.870 0.119 0.000 1.080 418 L CA 1.229 56.113 54.840 0.074 0.000 0.768 418 L CB -1.616 40.483 42.059 0.067 0.000 0.924 418 L HN 0.430 nan 8.230 nan 0.000 0.444 419 W N 1.464 122.762 121.300 -0.004 0.000 2.321 419 W HA -0.229 4.431 4.660 -0.000 0.000 0.306 419 W C 2.384 178.908 176.519 0.008 0.000 1.217 419 W CA 1.571 58.924 57.345 0.014 0.000 1.257 419 W CB -0.242 29.248 29.460 0.050 0.000 1.145 419 W HN -0.002 nan 8.180 nan 0.000 0.509 420 L N 0.489 121.807 121.223 0.158 0.000 2.141 420 L HA -0.190 4.150 4.340 0.000 0.000 0.209 420 L C 2.332 179.123 176.870 -0.130 0.000 1.094 420 L CA 1.503 56.330 54.840 -0.023 0.000 0.763 420 L CB -0.714 41.431 42.059 0.143 0.000 0.908 420 L HN -0.100 nan 8.230 nan 0.000 0.437 421 K N 0.077 120.428 120.400 -0.082 0.000 2.432 421 K HA 0.068 4.388 4.320 0.000 0.000 0.196 421 K C 1.048 177.563 176.600 -0.142 0.000 1.038 421 K CA 0.577 56.806 56.287 -0.097 0.000 0.986 421 K CB -0.034 32.430 32.500 -0.060 0.000 0.782 421 K HN 0.372 nan 8.250 nan 0.000 0.485 422 G N 2.539 111.221 108.800 -0.198 0.000 2.314 422 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 422 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 422 G C -0.042 174.752 174.900 -0.176 0.000 1.059 422 G CA -0.127 44.833 45.100 -0.235 0.000 0.982 422 G HN 0.249 nan 8.290 nan 0.000 0.505 423 I N 0.954 121.450 120.570 -0.125 0.000 2.496 423 I HA 0.170 4.340 4.170 0.000 0.000 0.285 423 I C -1.427 174.604 176.117 -0.143 0.000 1.080 423 I CA -2.085 59.148 61.300 -0.113 0.000 1.404 423 I CB 0.905 38.870 38.000 -0.058 0.000 1.403 423 I HN -0.028 nan 8.210 nan 0.000 0.539 424 P HA -0.081 nan 4.420 nan 0.000 0.263 424 P C 0.433 177.664 177.300 -0.116 0.000 1.175 424 P CA 0.784 63.704 63.100 -0.299 0.000 0.761 424 P CB 0.344 31.811 31.700 -0.390 0.000 0.794 425 K N 1.600 121.958 120.400 -0.070 0.000 3.495 425 K HA -0.254 4.066 4.320 0.000 0.000 0.315 425 K C 0.888 177.505 176.600 0.028 0.000 1.301 425 K CA 2.076 58.370 56.287 0.012 0.000 0.985 425 K CB -2.762 29.761 32.500 0.038 0.000 1.244 425 K HN 0.576 nan 8.250 nan 0.000 0.433 426 K N -0.814 119.597 120.400 0.019 0.000 2.469 426 K HA 0.205 4.525 4.320 0.000 0.000 0.204 426 K C 0.863 177.549 176.600 0.144 0.000 1.047 426 K CA 0.359 56.691 56.287 0.075 0.000 1.072 426 K CB 0.310 32.844 32.500 0.057 0.000 0.863 426 K HN 0.531 nan 8.250 nan 0.000 0.530 427 N N 0.462 119.211 118.700 0.083 0.000 2.383 427 N HA -0.028 4.712 4.740 0.000 0.000 0.192 427 N C -0.983 174.669 175.510 0.237 0.000 1.141 427 N CA 0.024 53.093 53.050 0.031 0.000 0.851 427 N CB 0.310 38.742 38.487 -0.092 0.000 0.976 427 N HN 0.099 nan 8.380 nan 0.000 0.465 428 C N 0.918 120.439 119.300 0.369 0.000 2.505 428 C HA 0.480 4.940 4.460 0.000 0.000 0.342 428 C C -1.312 173.837 174.990 0.264 0.000 1.121 428 C CA -1.054 58.178 59.018 0.357 0.000 1.306 428 C CB -0.643 27.199 27.740 0.170 0.000 1.897 428 C HN 0.179 nan 8.230 nan 0.000 0.446 429 L N 5.854 127.192 121.223 0.192 0.000 2.287 429 L HA 0.760 5.100 4.340 0.000 0.000 0.287 429 L C 0.433 177.325 176.870 0.037 0.000 1.022 429 L CA -0.211 54.641 54.840 0.020 0.000 0.814 429 L CB 1.410 43.381 42.059 -0.147 0.000 1.217 429 L HN 0.777 nan 8.230 nan 0.000 0.420 430 A N 3.520 126.313 122.820 -0.045 0.000 2.330 430 A HA 0.813 5.133 4.320 0.000 0.000 0.327 430 A C -1.102 176.344 177.584 -0.231 0.000 1.155 430 A CA -0.328 51.725 52.037 0.026 0.000 0.803 430 A CB 0.570 19.666 19.000 0.160 0.000 1.208 430 A HN 0.530 nan 8.150 nan 0.000 0.477 431 F N 1.867 121.806 119.950 -0.018 0.000 2.411 431 F HA 0.627 5.154 4.527 -0.000 0.000 0.352 431 F C 0.052 175.768 175.800 -0.140 0.000 1.123 431 F CA -0.216 57.655 58.000 -0.216 0.000 1.044 431 F CB 1.589 40.339 39.000 -0.418 0.000 1.135 431 F HN 0.324 nan 8.300 nan 0.000 0.461 432 I N 2.215 122.762 120.570 -0.038 0.000 2.569 432 I HA 0.813 4.983 4.170 0.000 0.000 0.290 432 I C -0.101 176.048 176.117 0.053 0.000 1.088 432 I CA -0.325 60.993 61.300 0.029 0.000 1.047 432 I CB 2.199 40.199 38.000 -0.001 0.000 1.237 432 I HN 0.730 nan 8.210 nan 0.000 0.421 433 G N 5.921 114.772 108.800 0.085 0.000 2.313 433 G HA2 0.297 4.257 3.960 0.000 0.000 0.296 433 G HA3 0.297 4.257 3.960 0.000 0.000 0.296 433 G C -3.357 171.602 174.900 0.099 0.000 1.356 433 G CA -0.726 44.435 45.100 0.101 0.000 0.833 433 G HN 0.270 nan 8.290 nan 0.000 0.552 434 P HA 0.295 nan 4.420 nan 0.000 0.271 434 P C -2.533 174.823 177.300 0.094 0.000 1.233 434 P CA -0.933 62.215 63.100 0.080 0.000 0.789 434 P CB -0.275 31.464 31.700 0.066 0.000 0.951 435 P HA -0.073 nan 4.420 nan 0.000 0.267 435 P C 0.031 177.388 177.300 0.096 0.000 1.201 435 P CA 0.593 63.744 63.100 0.086 0.000 0.775 435 P CB -0.138 31.605 31.700 0.071 0.000 0.854 436 N N -0.618 118.143 118.700 0.103 0.000 2.756 436 N HA -0.117 4.623 4.740 0.000 0.000 0.248 436 N C 0.123 175.720 175.510 0.145 0.000 1.062 436 N CA 1.425 54.542 53.050 0.111 0.000 0.696 436 N CB -2.020 36.522 38.487 0.091 0.000 0.946 436 N HN 0.642 nan 8.380 nan 0.000 0.548 437 T N -4.163 110.500 114.554 0.181 0.000 3.228 437 T HA 0.469 4.819 4.350 0.000 0.000 0.278 437 T C 1.155 176.060 174.700 0.341 0.000 1.014 437 T CA 0.479 62.714 62.100 0.224 0.000 0.904 437 T CB 0.644 69.649 68.868 0.228 0.000 1.110 437 T HN 0.693 nan 8.240 nan 0.000 0.541 438 G N 2.168 111.136 108.800 0.280 0.000 2.179 438 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 438 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 438 G C 0.794 175.860 174.900 0.278 0.000 1.010 438 G CA 0.755 45.995 45.100 0.234 0.000 0.736 438 G HN 0.602 nan 8.290 nan 0.000 0.513 439 K N 0.169 120.753 120.400 0.306 0.000 1.973 439 K HA -0.005 4.315 4.320 0.000 0.000 0.210 439 K C 2.707 179.310 176.600 0.005 0.000 1.045 439 K CA 1.607 58.000 56.287 0.176 0.000 0.937 439 K CB -0.384 32.200 32.500 0.140 0.000 0.721 439 K HN 0.272 nan 8.250 nan 0.000 0.438 440 S N 1.169 116.886 115.700 0.028 0.000 2.383 440 S HA -0.158 4.312 4.470 0.000 0.000 0.229 440 S C 1.806 176.383 174.600 -0.038 0.000 1.030 440 S CA 1.118 59.317 58.200 -0.002 0.000 1.002 440 S CB -0.199 63.016 63.200 0.025 0.000 0.829 440 S HN 0.269 nan 8.310 nan 0.000 0.467 441 M N 1.316 120.887 119.600 -0.048 0.000 2.163 441 M HA -0.163 4.317 4.480 0.000 0.000 0.258 441 M C 2.157 178.363 176.300 -0.156 0.000 1.071 441 M CA 1.843 57.078 55.300 -0.108 0.000 1.093 441 M CB -0.986 31.519 32.600 -0.158 0.000 1.285 441 M HN 0.392 nan 8.290 nan 0.000 0.420 442 L N 0.298 121.378 121.223 -0.238 0.000 2.027 442 L HA -0.207 4.133 4.340 0.000 0.000 0.206 442 L C 2.587 179.361 176.870 -0.159 0.000 1.074 442 L CA 1.853 56.539 54.840 -0.256 0.000 0.745 442 L CB -0.811 41.034 42.059 -0.357 0.000 0.898 442 L HN 0.477 nan 8.230 nan 0.000 0.433 443 C N -0.071 119.069 119.300 -0.267 0.000 2.413 443 C HA -0.143 4.317 4.460 0.000 0.000 0.276 443 C C 2.638 177.590 174.990 -0.063 0.000 1.248 443 C CA 1.026 59.911 59.018 -0.222 0.000 1.742 443 C CB -1.419 26.199 27.740 -0.203 0.000 2.017 443 C HN 0.619 nan 8.230 nan 0.000 0.481 444 N N 1.113 119.800 118.700 -0.022 0.000 2.188 444 N HA -0.112 4.628 4.740 0.000 0.000 0.184 444 N C 2.005 177.573 175.510 0.097 0.000 1.018 444 N CA 1.869 54.943 53.050 0.041 0.000 0.858 444 N CB -0.358 38.148 38.487 0.030 0.000 0.989 444 N HN 0.671 nan 8.380 nan 0.000 0.426 445 S N 0.883 116.648 115.700 0.109 0.000 2.382 445 S HA -0.116 4.354 4.470 0.000 0.000 0.228 445 S C 2.036 176.790 174.600 0.256 0.000 1.027 445 S CA 0.656 59.004 58.200 0.247 0.000 0.991 445 S CB -0.511 62.881 63.200 0.319 0.000 0.823 445 S HN 0.208 nan 8.310 nan 0.000 0.469 446 L N 1.282 122.516 121.223 0.017 0.000 2.044 446 L HA 0.180 4.520 4.340 0.000 0.000 0.205 446 L C 2.256 179.058 176.870 -0.113 0.000 1.075 446 L CA 1.393 55.945 54.840 -0.480 0.000 0.747 446 L CB -0.702 41.012 42.059 -0.574 0.000 0.903 446 L HN 0.213 nan 8.230 nan 0.000 0.435 447 I N -0.258 120.321 120.570 0.016 0.000 2.208 447 I HA -0.327 3.843 4.170 0.000 0.000 0.245 447 I C 2.602 178.783 176.117 0.106 0.000 1.097 447 I CA 1.634 62.986 61.300 0.088 0.000 1.363 447 I CB -1.306 36.753 38.000 0.099 0.000 1.051 447 I HN 0.533 nan 8.210 nan 0.000 0.413 448 H N 0.319 119.427 119.070 0.063 0.000 2.293 448 H HA -0.267 4.289 4.556 0.000 0.000 0.300 448 H C 2.312 177.693 175.328 0.089 0.000 1.082 448 H CA 2.182 58.279 56.048 0.081 0.000 1.308 448 H CB -0.437 29.390 29.762 0.109 0.000 1.375 448 H HN 0.240 nan 8.280 nan 0.000 0.495 449 F N 1.439 121.438 119.950 0.082 0.000 2.120 449 F HA -0.192 4.335 4.527 0.000 0.000 0.300 449 F C 2.295 178.042 175.800 -0.088 0.000 1.095 449 F CA 1.292 59.306 58.000 0.023 0.000 1.249 449 F CB -0.561 38.461 39.000 0.036 0.000 0.995 449 F HN 0.095 nan 8.300 nan 0.000 0.480 450 L N -0.096 121.044 121.223 -0.139 0.000 2.492 450 L HA 0.158 4.498 4.340 0.000 0.000 0.223 450 L C 1.710 178.529 176.870 -0.086 0.000 1.132 450 L CA 0.650 55.392 54.840 -0.163 0.000 0.850 450 L CB -0.991 41.118 42.059 0.082 0.000 0.966 450 L HN 0.422 nan 8.230 nan 0.000 0.454 451 G N 0.338 109.061 108.800 -0.128 0.000 2.198 451 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 451 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 451 G C 0.548 175.459 174.900 0.020 0.000 1.025 451 G CA 0.056 45.105 45.100 -0.084 0.000 0.769 451 G HN 0.508 nan 8.290 nan 0.000 0.507 452 G N -0.533 108.291 108.800 0.040 0.000 2.621 452 G HA2 0.728 4.688 3.960 0.000 0.000 0.271 452 G HA3 0.728 4.688 3.960 0.000 0.000 0.271 452 G C 0.482 175.412 174.900 0.050 0.000 1.236 452 G CA 0.720 45.853 45.100 0.056 0.000 0.958 452 G HN 1.693 nan 8.290 nan 0.000 0.512 453 S N -1.947 113.785 115.700 0.053 0.000 2.607 453 S HA 0.653 5.123 4.470 0.000 0.000 0.303 453 S C -0.717 173.929 174.600 0.077 0.000 1.086 453 S CA -0.754 57.481 58.200 0.058 0.000 0.995 453 S CB 1.965 65.190 63.200 0.042 0.000 1.084 453 S HN 0.534 nan 8.310 nan 0.000 0.507 454 V N 2.537 122.503 119.914 0.086 0.000 2.439 454 V HA 0.398 4.518 4.120 0.000 0.000 0.282 454 V C -0.211 175.956 176.094 0.123 0.000 1.039 454 V CA -0.703 61.660 62.300 0.105 0.000 0.913 454 V CB 0.949 32.834 31.823 0.103 0.000 0.983 454 V HN 0.790 nan 8.190 nan 0.000 0.460 455 L N 3.555 124.871 121.223 0.156 0.000 2.307 455 L HA 0.509 4.849 4.340 0.000 0.000 0.282 455 L C 0.245 177.310 176.870 0.325 0.000 1.051 455 L CA -0.105 54.868 54.840 0.223 0.000 0.804 455 L CB 1.668 43.835 42.059 0.180 0.000 1.197 455 L HN 0.549 nan 8.230 nan 0.000 0.431 456 S N 2.035 117.964 115.700 0.382 0.000 2.520 456 S HA 0.203 4.673 4.470 0.000 0.000 0.324 456 S C 0.460 175.226 174.600 0.276 0.000 1.069 456 S CA -0.548 57.824 58.200 0.288 0.000 1.121 456 S CB 0.632 63.930 63.200 0.163 0.000 0.971 456 S HN 0.528 nan 8.310 nan 0.000 0.463 457 F N 3.777 123.759 119.950 0.053 0.000 2.494 457 F HA -0.070 4.457 4.527 0.000 0.000 0.298 457 F C 2.045 177.682 175.800 -0.272 0.000 1.106 457 F CA 0.917 58.746 58.000 -0.285 0.000 1.452 457 F CB -0.225 38.631 39.000 -0.240 0.000 1.085 457 F HN 0.695 nan 8.300 nan 0.000 0.569 458 A N 0.081 122.783 122.820 -0.198 0.000 2.024 458 A HA -0.202 4.118 4.320 0.000 0.000 0.220 458 A C 1.677 179.029 177.584 -0.386 0.000 1.164 458 A CA 1.761 53.647 52.037 -0.251 0.000 0.643 458 A CB -0.618 18.321 19.000 -0.103 0.000 0.806 458 A HN 0.458 nan 8.150 nan 0.000 0.451 459 N N -0.186 118.285 118.700 -0.382 0.000 2.276 459 N HA -0.007 4.733 4.740 0.000 0.000 0.212 459 N C 1.071 176.144 175.510 -0.728 0.000 1.127 459 N CA 0.550 53.376 53.050 -0.374 0.000 0.834 459 N CB -0.312 38.138 38.487 -0.063 0.000 1.014 459 N HN 0.860 nan 8.380 nan 0.000 0.491 460 H N 0.139 118.405 119.070 -1.340 0.000 2.524 460 H HA 0.138 4.694 4.556 0.000 0.000 0.282 460 H C 0.663 175.335 175.328 -1.094 0.000 1.016 460 H CA 0.630 55.429 56.048 -2.081 0.000 1.270 460 H CB 0.287 28.510 29.762 -2.564 0.000 1.394 460 H HN -0.060 nan 8.280 nan 0.000 0.568 461 K N 1.287 120.951 120.400 -1.227 0.000 2.504 461 K HA 0.019 4.339 4.320 0.000 0.000 0.195 461 K C 0.815 177.183 176.600 -0.386 0.000 1.036 461 K CA 0.097 55.971 56.287 -0.688 0.000 0.984 461 K CB 0.236 32.367 32.500 -0.614 0.000 0.788 461 K HN 0.147 nan 8.250 nan 0.000 0.488 462 S N 0.326 115.811 115.700 -0.357 0.000 2.585 462 S HA 0.114 4.584 4.470 0.000 0.000 0.277 462 S C 1.118 175.651 174.600 -0.111 0.000 1.241 462 S CA -0.708 57.329 58.200 -0.271 0.000 1.041 462 S CB 0.672 63.797 63.200 -0.125 0.000 0.987 462 S HN 0.236 nan 8.310 nan 0.000 0.512 463 H N 3.878 122.780 119.070 -0.280 0.000 2.423 463 H HA 0.016 4.572 4.556 -0.000 0.000 0.297 463 H C 0.748 175.858 175.328 -0.362 0.000 1.075 463 H CA 1.147 56.925 56.048 -0.450 0.000 1.342 463 H CB -0.390 28.842 29.762 -0.883 0.000 1.395 463 H HN 0.669 nan 8.280 nan 0.000 0.530 464 F N 0.853 120.895 119.950 0.152 0.000 2.692 464 F HA 0.047 4.574 4.527 -0.000 0.000 0.303 464 F C 1.814 177.687 175.800 0.122 0.000 1.114 464 F CA -0.794 57.264 58.000 0.096 0.000 1.361 464 F CB -0.397 38.618 39.000 0.025 0.000 1.063 464 F HN 0.310 nan 8.300 nan 0.000 0.550 465 W N 0.405 121.744 121.300 0.066 0.000 2.699 465 W HA 0.047 4.707 4.660 0.000 0.000 0.249 465 W C 0.309 176.873 176.519 0.076 0.000 1.280 465 W CA 0.548 57.919 57.345 0.043 0.000 1.345 465 W CB -0.911 28.529 29.460 -0.034 0.000 1.128 465 W HN 0.168 nan 8.180 nan 0.000 0.642 466 L N 1.480 122.451 121.223 -0.420 0.000 2.607 466 L HA 0.244 4.584 4.340 0.000 0.000 0.228 466 L C 2.657 179.443 176.870 -0.139 0.000 1.123 466 L CA 0.368 54.937 54.840 -0.451 0.000 0.890 466 L CB -0.705 41.065 42.059 -0.483 0.000 1.103 466 L HN -0.099 nan 8.230 nan 0.000 0.468 467 A N 0.598 123.414 122.820 -0.006 0.000 2.084 467 A HA -0.216 4.104 4.320 0.000 0.000 0.221 467 A C 2.417 180.014 177.584 0.022 0.000 1.161 467 A CA 2.143 54.215 52.037 0.059 0.000 0.653 467 A CB -0.404 18.671 19.000 0.126 0.000 0.802 467 A HN 0.515 nan 8.150 nan 0.000 0.457 468 S N 0.056 115.756 115.700 -0.001 0.000 2.461 468 S HA 0.037 4.507 4.470 0.000 0.000 0.228 468 S C 1.590 176.179 174.600 -0.019 0.000 1.005 468 S CA 0.942 59.142 58.200 -0.001 0.000 0.942 468 S CB -0.513 62.692 63.200 0.009 0.000 0.776 468 S HN 0.522 nan 8.310 nan 0.000 0.514 469 L N 1.164 122.364 121.223 -0.038 0.000 2.265 469 L HA -0.030 4.310 4.340 0.000 0.000 0.215 469 L C 2.787 179.635 176.870 -0.036 0.000 1.117 469 L CA 1.033 55.846 54.840 -0.045 0.000 0.782 469 L CB -0.789 41.236 42.059 -0.056 0.000 0.914 469 L HN 0.432 nan 8.230 nan 0.000 0.441 470 A N -0.556 122.255 122.820 -0.016 0.000 2.168 470 A HA -0.125 4.195 4.320 0.000 0.000 0.215 470 A C 1.510 179.086 177.584 -0.013 0.000 1.152 470 A CA 1.477 53.510 52.037 -0.006 0.000 0.716 470 A CB -0.186 18.824 19.000 0.017 0.000 0.794 470 A HN 0.373 nan 8.150 nan 0.000 0.465 471 D N -1.427 118.962 120.400 -0.019 0.000 2.766 471 D HA 0.076 4.716 4.640 0.000 0.000 0.284 471 D C 1.148 177.416 176.300 -0.054 0.000 1.050 471 D CA 1.357 55.345 54.000 -0.021 0.000 0.945 471 D CB -0.744 40.057 40.800 0.002 0.000 1.272 471 D HN 0.428 nan 8.370 nan 0.000 0.482 472 T N -0.802 113.718 114.554 -0.057 0.000 2.828 472 T HA 0.341 4.691 4.350 0.000 0.000 0.290 472 T C 0.969 175.572 174.700 -0.163 0.000 1.019 472 T CA -0.483 61.566 62.100 -0.085 0.000 1.031 472 T CB 1.662 70.507 68.868 -0.038 0.000 1.001 472 T HN -0.216 nan 8.240 nan 0.000 0.531 473 R N 0.196 120.552 120.500 -0.240 0.000 2.334 473 R HA 0.534 4.874 4.340 0.000 0.000 0.212 473 R C 0.411 176.567 176.300 -0.241 0.000 0.897 473 R CA 0.132 56.018 56.100 -0.357 0.000 1.056 473 R CB -0.223 29.613 30.300 -0.773 0.000 1.046 473 R HN 0.855 nan 8.270 nan 0.000 0.513 474 A N 0.002 122.755 122.820 -0.111 0.000 2.604 474 A HA 0.795 5.115 4.320 0.000 0.000 0.295 474 A C -1.625 175.996 177.584 0.060 0.000 1.067 474 A CA -0.259 51.766 52.037 -0.021 0.000 0.683 474 A CB 1.732 20.815 19.000 0.138 0.000 1.281 474 A HN 0.097 nan 8.150 nan 0.000 0.407 475 A N 0.881 123.776 122.820 0.125 0.000 2.549 475 A HA 0.789 5.109 4.320 0.000 0.000 0.297 475 A C -1.420 176.261 177.584 0.161 0.000 1.061 475 A CA -0.352 51.752 52.037 0.112 0.000 0.690 475 A CB 1.334 20.366 19.000 0.054 0.000 1.287 475 A HN 2.004 nan 8.150 nan 0.000 0.402 476 L N 2.424 123.726 121.223 0.132 0.000 2.385 476 L HA 0.824 5.164 4.340 0.000 0.000 0.273 476 L C -1.731 175.213 176.870 0.124 0.000 0.990 476 L CA -0.791 54.127 54.840 0.129 0.000 0.821 476 L CB 1.897 44.023 42.059 0.111 0.000 1.279 476 L HN 0.467 nan 8.230 nan 0.000 0.412 477 V N 3.607 123.586 119.914 0.109 0.000 2.357 477 V HA 0.347 4.467 4.120 0.000 0.000 0.284 477 V C -0.748 175.383 176.094 0.063 0.000 1.018 477 V CA -0.432 61.942 62.300 0.124 0.000 0.841 477 V CB 1.590 33.511 31.823 0.164 0.000 0.991 477 V HN 0.680 nan 8.190 nan 0.000 0.437 478 D N 3.378 123.824 120.400 0.077 0.000 2.193 478 D HA 0.340 4.980 4.640 0.000 0.000 0.244 478 D C -0.086 176.236 176.300 0.037 0.000 1.064 478 D CA 0.198 54.231 54.000 0.055 0.000 0.845 478 D CB 0.832 41.672 40.800 0.065 0.000 1.148 478 D HN 0.628 nan 8.370 nan 0.000 0.464 479 D N 1.876 122.290 120.400 0.023 0.000 2.848 479 D HA -0.159 4.481 4.640 0.000 0.000 0.245 479 D C -0.784 175.484 176.300 -0.052 0.000 1.122 479 D CA 0.450 54.459 54.000 0.014 0.000 0.769 479 D CB -0.701 40.122 40.800 0.038 0.000 1.025 479 D HN 0.445 nan 8.370 nan 0.000 0.423 480 A N 1.519 124.245 122.820 -0.157 0.000 2.476 480 A HA 0.414 4.734 4.320 0.000 0.000 0.275 480 A C 1.312 178.731 177.584 -0.275 0.000 1.133 480 A CA 0.539 52.325 52.037 -0.418 0.000 0.797 480 A CB 0.313 18.705 19.000 -1.013 0.000 1.081 480 A HN 0.363 nan 8.150 nan 0.000 0.510 481 T N 0.330 114.756 114.554 -0.214 0.000 2.771 481 T HA 0.211 4.561 4.350 0.000 0.000 0.290 481 T C 1.151 175.854 174.700 0.005 0.000 1.005 481 T CA 0.032 62.102 62.100 -0.051 0.000 0.944 481 T CB 0.225 69.117 68.868 0.040 0.000 1.147 481 T HN 0.603 nan 8.240 nan 0.000 0.534 482 H N 0.038 119.226 119.070 0.197 0.000 2.357 482 H HA 0.039 4.595 4.556 0.000 0.000 0.301 482 H C 2.604 178.077 175.328 0.242 0.000 1.082 482 H CA 1.730 57.966 56.048 0.313 0.000 1.342 482 H CB -0.784 29.157 29.762 0.298 0.000 1.389 482 H HN 0.776 nan 8.280 nan 0.000 0.511 483 A N 0.279 123.259 122.820 0.267 0.000 1.917 483 A HA -0.222 4.098 4.320 0.000 0.000 0.219 483 A C 2.861 180.409 177.584 -0.061 0.000 1.182 483 A CA 1.674 53.829 52.037 0.196 0.000 0.633 483 A CB -1.352 17.807 19.000 0.264 0.000 0.819 483 A HN 0.566 nan 8.150 nan 0.000 0.448 484 C N -1.874 117.126 119.300 -0.499 0.000 2.462 484 C HA -0.123 4.337 4.460 0.000 0.000 0.278 484 C C 2.432 177.152 174.990 -0.451 0.000 1.253 484 C CA 1.086 59.373 59.018 -1.217 0.000 1.713 484 C CB -1.664 25.351 27.740 -1.208 0.000 2.049 484 C HN 0.758 nan 8.230 nan 0.000 0.477 485 W N 0.492 121.717 121.300 -0.124 0.000 2.338 485 W HA -0.091 4.569 4.660 0.000 0.000 0.304 485 W C 2.938 179.500 176.519 0.072 0.000 1.212 485 W CA 1.406 58.690 57.345 -0.101 0.000 1.264 485 W CB -0.426 28.647 29.460 -0.645 0.000 1.142 485 W HN 0.272 nan 8.180 nan 0.000 0.512 486 R N -0.823 119.936 120.500 0.431 0.000 2.081 486 R HA -0.233 4.107 4.340 0.000 0.000 0.235 486 R C 2.130 178.628 176.300 0.330 0.000 1.131 486 R CA 1.929 58.297 56.100 0.447 0.000 0.960 486 R CB -0.980 29.560 30.300 0.401 0.000 0.856 486 R HN 0.268 nan 8.270 nan 0.000 0.436 487 Y N 0.278 120.663 120.300 0.142 0.000 2.128 487 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 487 Y C 1.846 177.864 175.900 0.197 0.000 1.154 487 Y CA 1.791 60.000 58.100 0.181 0.000 1.149 487 Y CB -0.360 38.115 38.460 0.025 0.000 0.976 487 Y HN -0.052 nan 8.280 nan 0.000 0.505 488 F N 0.565 120.735 119.950 0.368 0.000 2.095 488 F HA -0.218 4.309 4.527 0.000 0.000 0.298 488 F C 2.417 178.335 175.800 0.196 0.000 1.104 488 F CA 1.987 60.154 58.000 0.277 0.000 1.232 488 F CB -1.146 37.986 39.000 0.220 0.000 0.987 488 F HN 0.163 nan 8.300 nan 0.000 0.475 489 D N -0.400 120.247 120.400 0.412 0.000 2.106 489 D HA -0.168 4.472 4.640 0.000 0.000 0.191 489 D C 2.054 178.418 176.300 0.106 0.000 0.997 489 D CA 2.225 56.396 54.000 0.284 0.000 0.834 489 D CB -0.392 40.619 40.800 0.352 0.000 0.956 489 D HN 0.205 nan 8.370 nan 0.000 0.448 490 T N -1.492 113.051 114.554 -0.019 0.000 2.737 490 T HA -0.117 4.233 4.350 0.000 0.000 0.265 490 T C 1.482 175.891 174.700 -0.486 0.000 1.038 490 T CA 1.356 63.250 62.100 -0.344 0.000 1.144 490 T CB -0.395 68.106 68.868 -0.613 0.000 0.866 490 T HN 0.293 nan 8.240 nan 0.000 0.434 491 Y N -0.649 119.557 120.300 -0.157 0.000 2.483 491 Y HA 0.418 4.968 4.550 -0.000 0.000 0.258 491 Y C 1.150 177.032 175.900 -0.030 0.000 1.083 491 Y CA -0.149 57.840 58.100 -0.185 0.000 1.283 491 Y CB 0.771 38.930 38.460 -0.501 0.000 1.178 491 Y HN 0.001 nan 8.280 nan 0.000 0.515 492 L N 0.081 121.432 121.223 0.213 0.000 3.291 492 L HA 0.301 4.641 4.340 0.000 0.000 0.307 492 L C 1.047 178.079 176.870 0.270 0.000 1.303 492 L CA 0.261 55.280 54.840 0.299 0.000 0.949 492 L CB 0.141 42.512 42.059 0.521 0.000 1.375 492 L HN 0.207 nan 8.230 nan 0.000 0.596 493 R N 1.208 121.820 120.500 0.186 0.000 2.070 493 R HA -0.164 4.176 4.340 0.000 0.000 0.233 493 R C 1.908 178.310 176.300 0.169 0.000 1.137 493 R CA 2.128 58.328 56.100 0.165 0.000 0.945 493 R CB 0.060 30.426 30.300 0.110 0.000 0.845 493 R HN 0.528 nan 8.270 nan 0.000 0.430 494 N N 0.661 119.461 118.700 0.166 0.000 2.309 494 N HA -0.102 4.638 4.740 0.000 0.000 0.182 494 N C 1.443 177.075 175.510 0.203 0.000 1.018 494 N CA 1.517 54.703 53.050 0.228 0.000 0.876 494 N CB -0.401 38.191 38.487 0.175 0.000 0.972 494 N HN 0.197 nan 8.380 nan 0.000 0.434 495 A N 1.238 124.152 122.820 0.157 0.000 1.929 495 A HA 0.120 4.440 4.320 0.000 0.000 0.216 495 A C 2.337 179.969 177.584 0.080 0.000 1.176 495 A CA 0.636 52.740 52.037 0.113 0.000 0.628 495 A CB -0.735 18.341 19.000 0.127 0.000 0.816 495 A HN 0.264 nan 8.150 nan 0.000 0.444 496 L N -0.300 120.985 121.223 0.103 0.000 2.191 496 L HA -0.181 4.159 4.340 0.000 0.000 0.212 496 L C 1.490 178.390 176.870 0.050 0.000 1.103 496 L CA 1.215 56.093 54.840 0.062 0.000 0.769 496 L CB -0.551 41.555 42.059 0.078 0.000 0.908 496 L HN 0.309 nan 8.230 nan 0.000 0.438 497 D N 0.056 120.494 120.400 0.063 0.000 2.317 497 D HA 0.000 4.640 4.640 0.000 0.000 0.211 497 D C 1.591 177.787 176.300 -0.173 0.000 0.966 497 D CA 1.080 55.069 54.000 -0.019 0.000 0.876 497 D CB 0.092 40.953 40.800 0.102 0.000 0.927 497 D HN 0.353 nan 8.370 nan 0.000 0.519 498 G N 0.398 109.139 108.800 -0.098 0.000 2.198 498 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 498 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 498 G C -0.140 174.652 174.900 -0.179 0.000 1.042 498 G CA -0.088 44.925 45.100 -0.146 0.000 0.791 498 G HN 0.231 nan 8.290 nan 0.000 0.502 499 Y N -0.004 120.290 120.300 -0.010 0.000 2.298 499 Y HA 0.483 5.033 4.550 0.000 0.000 0.329 499 Y C -1.522 174.371 175.900 -0.011 0.000 1.293 499 Y CA -2.159 55.935 58.100 -0.009 0.000 1.388 499 Y CB 0.514 38.975 38.460 0.002 0.000 1.309 499 Y HN -0.003 nan 8.280 nan 0.000 0.544 500 P HA 0.043 nan 4.420 nan 0.000 0.264 500 P C -1.187 176.163 177.300 0.083 0.000 1.183 500 P CA 0.317 63.476 63.100 0.098 0.000 0.763 500 P CB 0.264 32.010 31.700 0.076 0.000 0.807 501 V N -0.240 119.707 119.914 0.055 0.000 3.078 501 V HA 0.615 4.735 4.120 0.000 0.000 0.311 501 V C -0.344 175.770 176.094 0.032 0.000 1.138 501 V CA -0.919 61.410 62.300 0.048 0.000 1.007 501 V CB 2.197 34.054 31.823 0.057 0.000 1.045 501 V HN 0.342 nan 8.190 nan 0.000 0.432 502 S N 3.269 118.987 115.700 0.030 0.000 2.409 502 S HA 0.577 5.047 4.470 0.000 0.000 0.308 502 S C -0.319 174.297 174.600 0.026 0.000 1.080 502 S CA -0.583 57.632 58.200 0.026 0.000 1.081 502 S CB -0.510 62.703 63.200 0.021 0.000 1.009 502 S HN 0.554 nan 8.310 nan 0.000 0.502 503 I N 4.320 124.907 120.570 0.028 0.000 2.325 503 I HA 0.283 4.453 4.170 0.000 0.000 0.291 503 I C 0.417 176.571 176.117 0.061 0.000 1.019 503 I CA -0.590 60.727 61.300 0.029 0.000 1.302 503 I CB 1.102 39.113 38.000 0.018 0.000 1.401 503 I HN 0.519 nan 8.210 nan 0.000 0.485 504 D N 7.004 127.449 120.400 0.074 0.000 2.264 504 D HA 0.339 4.979 4.640 0.000 0.000 0.250 504 D C -0.112 176.386 176.300 0.329 0.000 1.113 504 D CA -0.078 54.013 54.000 0.152 0.000 0.871 504 D CB 0.934 41.761 40.800 0.044 0.000 1.167 504 D HN 0.375 nan 8.370 nan 0.000 0.447 505 R N 2.937 123.654 120.500 0.361 0.000 2.740 505 R HA 0.296 4.636 4.340 0.000 0.000 0.282 505 R C 1.169 177.519 176.300 0.083 0.000 0.969 505 R CA -0.833 55.424 56.100 0.262 0.000 0.918 505 R CB 1.995 32.364 30.300 0.114 0.000 1.175 505 R HN 0.319 nan 8.270 nan 0.000 0.464 506 K N 0.710 120.850 120.400 -0.433 0.000 1.970 506 K HA -0.210 4.110 4.320 0.000 0.000 0.225 506 K C 1.536 177.772 176.600 -0.606 0.000 1.045 506 K CA 1.917 57.479 56.287 -1.209 0.000 1.002 506 K CB -0.160 31.724 32.500 -1.026 0.000 0.743 506 K HN 0.532 nan 8.250 nan 0.000 0.445 507 H N 0.292 119.209 119.070 -0.254 0.000 2.395 507 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 507 H C 0.512 175.814 175.328 -0.044 0.000 1.070 507 H CA 0.901 56.874 56.048 -0.125 0.000 1.356 507 H CB 0.283 29.987 29.762 -0.097 0.000 1.401 507 H HN 0.101 nan 8.280 nan 0.000 0.524 508 K N 0.523 120.972 120.400 0.082 0.000 2.332 508 K HA 0.404 4.724 4.320 0.000 0.000 0.246 508 K C 0.127 176.781 176.600 0.089 0.000 1.066 508 K CA -0.184 56.153 56.287 0.084 0.000 0.898 508 K CB 0.419 32.968 32.500 0.082 0.000 1.192 508 K HN 0.080 nan 8.250 nan 0.000 0.509 509 A N 0.294 123.163 122.820 0.082 0.000 2.302 509 A HA 0.513 4.833 4.320 0.000 0.000 0.285 509 A C -0.201 177.436 177.584 0.088 0.000 1.105 509 A CA -0.435 51.650 52.037 0.080 0.000 0.816 509 A CB 0.420 19.455 19.000 0.058 0.000 1.067 509 A HN 0.689 nan 8.150 nan 0.000 0.489 510 A N 0.379 123.252 122.820 0.088 0.000 2.520 510 A HA 0.454 4.774 4.320 0.000 0.000 0.235 510 A C 0.113 177.731 177.584 0.057 0.000 1.065 510 A CA 0.179 52.264 52.037 0.080 0.000 0.764 510 A CB 0.047 19.083 19.000 0.061 0.000 1.002 510 A HN 1.715 nan 8.150 nan 0.000 0.502 511 V N 2.010 121.955 119.914 0.051 0.000 2.680 511 V HA 0.467 4.587 4.120 0.000 0.000 0.309 511 V C -0.253 175.857 176.094 0.028 0.000 1.052 511 V CA -0.579 61.743 62.300 0.037 0.000 0.908 511 V CB 1.776 33.620 31.823 0.036 0.000 1.001 511 V HN 1.038 nan 8.190 nan 0.000 0.431 512 Q N 5.263 125.076 119.800 0.021 0.000 2.314 512 Q HA 0.702 5.042 4.340 0.000 0.000 0.259 512 Q C -1.152 174.856 176.000 0.014 0.000 0.951 512 Q CA -0.198 55.616 55.803 0.018 0.000 0.909 512 Q CB 1.524 30.272 28.738 0.017 0.000 1.236 512 Q HN 0.795 nan 8.270 nan 0.000 0.444 513 I N 1.959 122.537 120.570 0.012 0.000 3.004 513 I HA 0.336 4.506 4.170 0.000 0.000 0.305 513 I C -1.411 174.706 176.117 -0.000 0.000 1.312 513 I CA -0.943 60.358 61.300 0.001 0.000 0.992 513 I CB 1.963 39.958 38.000 -0.008 0.000 1.282 513 I HN 0.498 nan 8.210 nan 0.000 0.449 514 K N 4.663 125.054 120.400 -0.016 0.000 2.378 514 K HA 0.365 4.685 4.320 0.000 0.000 0.288 514 K C -0.282 176.288 176.600 -0.049 0.000 1.057 514 K CA -0.170 56.101 56.287 -0.027 0.000 0.971 514 K CB 0.867 33.336 32.500 -0.051 0.000 0.975 514 K HN 0.653 nan 8.250 nan 0.000 0.475 515 A N 7.356 130.156 122.820 -0.034 0.000 2.545 515 A HA 0.149 4.469 4.320 0.000 0.000 0.253 515 A C -2.052 175.471 177.584 -0.102 0.000 1.074 515 A CA -0.968 51.041 52.037 -0.046 0.000 0.760 515 A CB -0.329 18.666 19.000 -0.009 0.000 1.005 515 A HN 0.551 nan 8.150 nan 0.000 0.506 516 P HA 0.240 nan 4.420 nan 0.000 0.272 516 P C -2.716 174.440 177.300 -0.239 0.000 1.230 516 P CA -1.573 61.412 63.100 -0.192 0.000 0.788 516 P CB -0.445 31.157 31.700 -0.164 0.000 0.949 517 P HA 0.074 nan 4.420 nan 0.000 0.263 517 P C -0.389 176.812 177.300 -0.165 0.000 1.175 517 P CA 0.837 63.494 63.100 -0.738 0.000 0.761 517 P CB 0.213 30.835 31.700 -1.797 0.000 0.794 518 L N 3.598 124.983 121.223 0.270 0.000 2.346 518 L HA 0.486 4.826 4.340 0.000 0.000 0.274 518 L C -0.430 176.810 176.870 0.618 0.000 1.007 518 L CA -0.643 54.440 54.840 0.405 0.000 0.818 518 L CB 1.232 43.390 42.059 0.165 0.000 1.284 518 L HN 0.177 nan 8.230 nan 0.000 0.424 519 L N 3.947 125.399 121.223 0.381 0.000 2.346 519 L HA 0.718 5.058 4.340 0.000 0.000 0.276 519 L C -1.099 175.863 176.870 0.153 0.000 1.006 519 L CA -0.900 54.089 54.840 0.248 0.000 0.817 519 L CB 2.161 44.331 42.059 0.185 0.000 1.272 519 L HN 0.246 nan 8.230 nan 0.000 0.421 520 V N 0.488 120.499 119.914 0.161 0.000 2.709 520 V HA 0.551 4.671 4.120 0.000 0.000 0.308 520 V C -0.030 176.167 176.094 0.172 0.000 1.062 520 V CA -0.621 61.727 62.300 0.080 0.000 0.901 520 V CB 2.229 34.038 31.823 -0.023 0.000 1.003 520 V HN 0.870 nan 8.190 nan 0.000 0.425 521 T N 0.357 114.977 114.554 0.110 0.000 2.888 521 T HA 0.847 5.197 4.350 0.000 0.000 0.284 521 T C -0.424 174.343 174.700 0.111 0.000 1.017 521 T CA -0.671 61.508 62.100 0.132 0.000 1.022 521 T CB 1.816 70.736 68.868 0.086 0.000 1.013 521 T HN 0.871 nan 8.240 nan 0.000 0.465 522 S N 0.680 116.473 115.700 0.154 0.000 2.565 522 S HA 0.332 4.802 4.470 0.000 0.000 0.274 522 S C -0.101 174.588 174.600 0.149 0.000 1.144 522 S CA -0.838 57.469 58.200 0.177 0.000 0.849 522 S CB 1.059 64.497 63.200 0.397 0.000 1.103 522 S HN 0.841 nan 8.310 nan 0.000 0.455 523 N N 1.441 120.213 118.700 0.120 0.000 2.463 523 N HA 0.249 4.989 4.740 0.000 0.000 0.181 523 N C -0.230 175.324 175.510 0.074 0.000 1.078 523 N CA 0.502 53.607 53.050 0.091 0.000 0.902 523 N CB 0.089 38.622 38.487 0.077 0.000 0.970 523 N HN 0.472 nan 8.380 nan 0.000 0.451 524 I N 0.723 121.350 120.570 0.094 0.000 2.304 524 I HA 0.055 4.225 4.170 0.000 0.000 0.291 524 I C -0.389 175.685 176.117 -0.073 0.000 1.018 524 I CA -0.632 60.671 61.300 0.004 0.000 1.260 524 I CB 1.062 39.008 38.000 -0.090 0.000 1.390 524 I HN -0.079 nan 8.210 nan 0.000 0.475 525 D N 6.190 126.545 120.400 -0.075 0.000 2.402 525 D HA 0.090 4.730 4.640 0.000 0.000 0.235 525 D C 1.150 177.337 176.300 -0.188 0.000 1.226 525 D CA -0.273 53.652 54.000 -0.125 0.000 0.918 525 D CB 1.155 41.913 40.800 -0.070 0.000 1.043 525 D HN 0.374 nan 8.370 nan 0.000 0.506 526 V N 2.180 121.861 119.914 -0.388 0.000 2.515 526 V HA -0.201 3.919 4.120 0.000 0.000 0.250 526 V C 1.835 177.868 176.094 -0.102 0.000 1.058 526 V CA 1.065 63.143 62.300 -0.369 0.000 1.064 526 V CB -0.556 30.781 31.823 -0.811 0.000 0.675 526 V HN 0.428 nan 8.190 nan 0.000 0.461 527 Q N 1.114 120.769 119.800 -0.241 0.000 2.167 527 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 527 Q C 2.340 178.049 176.000 -0.486 0.000 0.970 527 Q CA 1.945 57.462 55.803 -0.477 0.000 0.855 527 Q CB -0.398 28.132 28.738 -0.347 0.000 0.911 527 Q HN 0.782 nan 8.270 nan 0.000 0.438 528 A N 0.513 123.205 122.820 -0.213 0.000 2.178 528 A HA -0.007 4.313 4.320 0.000 0.000 0.211 528 A C 0.588 178.153 177.584 -0.032 0.000 1.157 528 A CA 0.090 52.052 52.037 -0.125 0.000 0.780 528 A CB 0.155 19.110 19.000 -0.076 0.000 0.828 528 A HN 0.114 nan 8.150 nan 0.000 0.476 529 E N 0.436 120.671 120.200 0.059 0.000 2.109 529 E HA 0.343 4.693 4.350 0.000 0.000 0.278 529 E C -0.328 176.359 176.600 0.145 0.000 0.954 529 E CA -0.298 56.167 56.400 0.108 0.000 0.779 529 E CB 0.963 30.780 29.700 0.196 0.000 1.093 529 E HN 0.307 nan 8.360 nan 0.000 0.401 530 D N 3.114 123.530 120.400 0.027 0.000 2.219 530 D HA -0.192 4.448 4.640 0.000 0.000 0.205 530 D C 1.584 177.798 176.300 -0.143 0.000 0.970 530 D CA 0.800 54.787 54.000 -0.022 0.000 0.851 530 D CB 0.011 40.782 40.800 -0.048 0.000 0.943 530 D HN 0.461 nan 8.370 nan 0.000 0.488 531 R N 0.298 120.666 120.500 -0.220 0.000 2.276 531 R HA -0.073 4.267 4.340 0.000 0.000 0.203 531 R C 0.471 176.525 176.300 -0.409 0.000 1.017 531 R CA 0.678 56.573 56.100 -0.342 0.000 1.010 531 R CB -0.489 29.546 30.300 -0.442 0.000 0.900 531 R HN 0.292 nan 8.270 nan 0.000 0.469 532 Y N 1.002 121.256 120.300 -0.078 0.000 2.708 532 Y HA 0.115 4.665 4.550 -0.000 0.000 0.287 532 Y C 1.596 177.243 175.900 -0.422 0.000 1.145 532 Y CA -0.822 57.208 58.100 -0.117 0.000 1.249 532 Y CB 0.534 38.944 38.460 -0.083 0.000 1.152 532 Y HN -0.030 nan 8.280 nan 0.000 0.532 533 L N -0.013 120.902 121.223 -0.514 0.000 2.034 533 L HA -0.317 4.023 4.340 0.000 0.000 0.217 533 L C 1.407 177.765 176.870 -0.853 0.000 1.077 533 L CA 2.231 56.464 54.840 -1.012 0.000 0.769 533 L CB -0.676 40.914 42.059 -0.783 0.000 0.890 533 L HN 0.356 nan 8.230 nan 0.000 0.435 534 Y N -1.265 118.892 120.300 -0.239 0.000 2.578 534 Y HA 0.010 4.560 4.550 0.000 0.000 0.297 534 Y C 1.986 177.860 175.900 -0.044 0.000 1.176 534 Y CA 0.157 58.195 58.100 -0.103 0.000 1.315 534 Y CB -0.085 38.354 38.460 -0.035 0.000 1.031 534 Y HN 0.221 nan 8.280 nan 0.000 0.524 535 L N -1.633 119.613 121.223 0.038 0.000 2.477 535 L HA -0.034 4.306 4.340 0.000 0.000 0.220 535 L C 1.802 178.733 176.870 0.102 0.000 1.106 535 L CA 0.389 55.283 54.840 0.091 0.000 0.851 535 L CB -0.399 41.707 42.059 0.079 0.000 0.994 535 L HN 0.391 nan 8.230 nan 0.000 0.462 536 H N -0.022 119.045 119.070 -0.006 0.000 2.353 536 H HA -0.172 4.384 4.556 0.000 0.000 0.298 536 H C 2.452 177.765 175.328 -0.025 0.000 1.103 536 H CA 1.516 57.537 56.048 -0.045 0.000 1.293 536 H CB 0.121 29.846 29.762 -0.061 0.000 1.372 536 H HN 0.395 nan 8.280 nan 0.000 0.501 537 S N 1.013 116.793 115.700 0.134 0.000 2.461 537 S HA -0.074 4.396 4.470 0.000 0.000 0.228 537 S C 1.744 176.387 174.600 0.072 0.000 1.005 537 S CA 0.664 58.916 58.200 0.087 0.000 0.942 537 S CB -0.053 63.200 63.200 0.088 0.000 0.776 537 S HN 0.537 nan 8.310 nan 0.000 0.514 538 R N 0.463 121.014 120.500 0.084 0.000 2.397 538 R HA 0.423 4.763 4.340 0.000 0.000 0.241 538 R C -0.662 175.683 176.300 0.075 0.000 0.914 538 R CA -0.142 56.006 56.100 0.080 0.000 1.071 538 R CB 0.181 30.540 30.300 0.098 0.000 1.116 538 R HN 0.266 nan 8.270 nan 0.000 0.524 539 V N 2.156 122.104 119.914 0.055 0.000 2.376 539 V HA 0.214 4.334 4.120 0.000 0.000 0.287 539 V C -0.590 175.487 176.094 -0.029 0.000 1.015 539 V CA -0.741 61.580 62.300 0.036 0.000 0.834 539 V CB 1.607 33.448 31.823 0.030 0.000 1.001 539 V HN 0.182 nan 8.190 nan 0.000 0.428 540 Q N 2.448 122.225 119.800 -0.037 0.000 2.294 540 Q HA 0.401 4.741 4.340 0.000 0.000 0.257 540 Q C -0.126 175.723 176.000 -0.251 0.000 0.955 540 Q CA -0.053 55.660 55.803 -0.150 0.000 0.936 540 Q CB 1.263 29.929 28.738 -0.119 0.000 1.188 540 Q HN 0.736 nan 8.270 nan 0.000 0.420 541 T N 3.468 117.817 114.554 -0.342 0.000 2.799 541 T HA 0.419 4.769 4.350 0.000 0.000 0.286 541 T C -0.715 173.661 174.700 -0.540 0.000 0.973 541 T CA -0.301 61.597 62.100 -0.338 0.000 1.035 541 T CB 0.283 69.008 68.868 -0.239 0.000 0.932 541 T HN 0.255 nan 8.240 nan 0.000 0.469 542 F N 2.384 122.094 119.950 -0.399 0.000 2.402 542 F HA 0.452 4.979 4.527 -0.000 0.000 0.355 542 F C 0.927 176.590 175.800 -0.228 0.000 1.123 542 F CA -1.064 56.761 58.000 -0.292 0.000 1.021 542 F CB 1.150 39.887 39.000 -0.438 0.000 1.160 542 F HN 0.223 nan 8.300 nan 0.000 0.451 543 R N 3.311 123.874 120.500 0.106 0.000 2.210 543 R HA 0.331 4.671 4.340 0.000 0.000 0.338 543 R C -1.339 175.181 176.300 0.368 0.000 1.062 543 R CA -0.350 55.826 56.100 0.127 0.000 0.902 543 R CB 0.396 30.731 30.300 0.059 0.000 1.050 543 R HN 0.322 nan 8.270 nan 0.000 0.461 544 F N 2.774 122.763 119.950 0.064 0.000 2.334 544 F HA 0.234 4.761 4.527 0.000 0.000 0.367 544 F C 1.102 176.883 175.800 -0.030 0.000 1.115 544 F CA -0.891 57.105 58.000 -0.007 0.000 1.116 544 F CB 1.295 40.318 39.000 0.038 0.000 1.230 544 F HN 0.496 nan 8.300 nan 0.000 0.484 545 E N 0.909 121.150 120.200 0.067 0.000 2.389 545 E HA 0.033 4.383 4.350 0.000 0.000 0.199 545 E C 0.277 176.843 176.600 -0.055 0.000 0.978 545 E CA 0.320 56.722 56.400 0.003 0.000 0.912 545 E CB 0.418 30.099 29.700 -0.031 0.000 0.907 545 E HN 0.460 nan 8.360 nan 0.000 0.494 546 Q N 1.930 121.627 119.800 -0.171 0.000 2.243 546 Q HA 0.308 4.648 4.340 0.000 0.000 0.252 546 Q C -2.267 173.746 176.000 0.022 0.000 0.909 546 Q CA -2.539 53.132 55.803 -0.221 0.000 0.922 546 Q CB 1.052 29.339 28.738 -0.752 0.000 1.215 546 Q HN 0.013 nan 8.270 nan 0.000 0.427 547 P HA 0.090 nan 4.420 nan 0.000 0.271 547 P C -0.266 177.231 177.300 0.329 0.000 1.216 547 P CA -0.063 63.156 63.100 0.199 0.000 0.771 547 P CB 0.736 32.526 31.700 0.151 0.000 0.864 548 C N 1.579 121.037 119.300 0.264 0.000 2.760 548 C HA 0.292 4.752 4.460 0.000 0.000 0.293 548 C C 1.242 176.340 174.990 0.180 0.000 1.383 548 C CA 0.240 59.439 59.018 0.301 0.000 1.771 548 C CB -0.959 26.973 27.740 0.320 0.000 2.353 548 C HN 0.659 nan 8.230 nan 0.000 0.578 552 S N 0.914 116.623 115.700 0.015 0.000 2.894 552 S HA 0.156 4.626 4.470 0.000 0.000 0.231 552 S C 0.890 175.490 174.600 0.000 0.000 0.971 552 S CA 0.568 58.774 58.200 0.010 0.000 1.005 552 S CB -0.797 62.410 63.200 0.013 0.000 0.799 552 S HN 0.491 nan 8.310 nan 0.000 0.527 553 G N 2.512 111.309 108.800 -0.004 0.000 2.632 553 G HA2 -0.033 3.927 3.960 0.000 0.000 0.183 553 G HA3 -0.033 3.927 3.960 0.000 0.000 0.183 553 G C 0.365 175.251 174.900 -0.022 0.000 1.592 553 G CA 0.048 45.140 45.100 -0.015 0.000 0.880 553 G HN 0.625 nan 8.290 nan 0.000 0.399 554 E N -0.459 119.719 120.200 -0.036 0.000 2.622 554 E HA 0.450 4.800 4.350 0.000 0.000 0.255 554 E C -0.486 176.085 176.600 -0.049 0.000 1.313 554 E CA -0.631 55.738 56.400 -0.052 0.000 1.011 554 E CB 0.370 30.021 29.700 -0.081 0.000 1.173 554 E HN 0.542 nan 8.360 nan 0.000 0.601 555 Q N -0.737 119.023 119.800 -0.067 0.000 2.490 555 Q HA 0.305 4.645 4.340 0.000 0.000 0.255 555 Q C -2.319 173.602 176.000 -0.132 0.000 0.997 555 Q CA -1.864 53.901 55.803 -0.062 0.000 0.709 555 Q CB 1.661 30.383 28.738 -0.028 0.000 1.255 555 Q HN 0.325 nan 8.270 nan 0.000 0.486 556 P HA -0.073 nan 4.420 nan 0.000 0.221 556 P C -0.581 176.366 177.300 -0.588 0.000 1.150 556 P CA 0.749 63.565 63.100 -0.474 0.000 0.800 556 P CB 0.183 31.451 31.700 -0.720 0.000 0.787 557 F N 0.780 120.632 119.950 -0.164 0.000 2.388 557 F HA 0.434 4.961 4.527 0.000 0.000 0.358 557 F C 0.569 176.217 175.800 -0.253 0.000 1.122 557 F CA -0.806 57.069 58.000 -0.207 0.000 1.056 557 F CB 0.829 39.725 39.000 -0.173 0.000 1.155 557 F HN -0.184 nan 8.300 nan 0.000 0.461 558 N N 4.256 122.900 118.700 -0.094 0.000 2.599 558 N HA 0.309 5.049 4.740 0.000 0.000 0.283 558 N C -1.613 173.808 175.510 -0.148 0.000 1.160 558 N CA -0.329 52.642 53.050 -0.132 0.000 0.869 558 N CB 0.879 39.305 38.487 -0.103 0.000 1.448 558 N HN 0.333 nan 8.380 nan 0.000 0.535 559 I N 2.673 123.130 120.570 -0.190 0.000 2.371 559 I HA 0.249 4.419 4.170 0.000 0.000 0.290 559 I C 1.152 177.221 176.117 -0.080 0.000 1.028 559 I CA -0.376 60.800 61.300 -0.207 0.000 1.345 559 I CB 0.659 38.467 38.000 -0.320 0.000 1.407 559 I HN 0.587 nan 8.210 nan 0.000 0.501 560 T N 0.744 115.261 114.554 -0.062 0.000 2.897 560 T HA 0.243 4.593 4.350 0.000 0.000 0.278 560 T C 0.841 175.650 174.700 0.181 0.000 0.981 560 T CA -0.591 61.536 62.100 0.046 0.000 0.973 560 T CB 1.744 70.628 68.868 0.028 0.000 1.092 560 T HN 0.444 nan 8.240 nan 0.000 0.543 561 D N 0.684 121.259 120.400 0.290 0.000 2.123 561 D HA -0.048 4.592 4.640 0.000 0.000 0.196 561 D C 2.336 178.834 176.300 0.331 0.000 0.992 561 D CA 1.784 56.067 54.000 0.471 0.000 0.833 561 D CB -0.813 40.284 40.800 0.495 0.000 0.954 561 D HN 0.741 nan 8.370 nan 0.000 0.455 562 A N 0.898 123.845 122.820 0.211 0.000 2.019 562 A HA -0.190 4.130 4.320 0.000 0.000 0.219 562 A C 1.733 179.379 177.584 0.103 0.000 1.164 562 A CA 1.611 53.743 52.037 0.159 0.000 0.644 562 A CB -0.307 18.758 19.000 0.109 0.000 0.805 562 A HN 0.049 nan 8.150 nan 0.000 0.449 563 D N -1.085 119.325 120.400 0.017 0.000 2.117 563 D HA -0.154 4.486 4.640 0.000 0.000 0.198 563 D C 1.663 177.900 176.300 -0.104 0.000 0.982 563 D CA 1.050 54.990 54.000 -0.099 0.000 0.828 563 D CB -0.394 40.236 40.800 -0.283 0.000 0.967 563 D HN 0.763 nan 8.370 nan 0.000 0.464 564 W N 1.588 122.833 121.300 -0.091 0.000 2.381 564 W HA -0.016 4.644 4.660 0.000 0.000 0.301 564 W C 2.500 178.922 176.519 -0.161 0.000 1.205 564 W CA 0.375 57.561 57.345 -0.266 0.000 1.285 564 W CB -0.077 28.888 29.460 -0.826 0.000 1.133 564 W HN -0.082 nan 8.180 nan 0.000 0.521 565 K N 0.438 120.873 120.400 0.058 0.000 2.044 565 K HA -0.270 4.050 4.320 0.000 0.000 0.210 565 K C 2.341 179.138 176.600 0.328 0.000 1.049 565 K CA 1.954 58.425 56.287 0.306 0.000 0.927 565 K CB -0.627 32.074 32.500 0.335 0.000 0.713 565 K HN 0.034 nan 8.250 nan 0.000 0.443 566 S N -0.146 115.714 115.700 0.267 0.000 2.370 566 S HA -0.203 4.267 4.470 0.000 0.000 0.226 566 S C 1.789 176.576 174.600 0.313 0.000 1.033 566 S CA 1.364 59.733 58.200 0.282 0.000 1.011 566 S CB -0.514 62.859 63.200 0.288 0.000 0.852 566 S HN 0.466 nan 8.310 nan 0.000 0.457 567 F N 0.946 121.006 119.950 0.183 0.000 2.075 567 F HA -0.005 4.522 4.527 0.000 0.000 0.297 567 F C 1.672 177.490 175.800 0.030 0.000 1.113 567 F CA 1.814 59.866 58.000 0.087 0.000 1.218 567 F CB -0.575 38.436 39.000 0.019 0.000 0.984 567 F HN 0.275 nan 8.300 nan 0.000 0.472 568 F N -0.289 119.913 119.950 0.420 0.000 2.146 568 F HA -0.148 4.379 4.527 0.000 0.000 0.298 568 F C 2.353 178.367 175.800 0.356 0.000 1.096 568 F CA 1.340 59.580 58.000 0.399 0.000 1.275 568 F CB -1.097 38.266 39.000 0.605 0.000 1.008 568 F HN -0.208 nan 8.300 nan 0.000 0.480 569 V N -0.059 120.102 119.914 0.412 0.000 2.287 569 V HA -0.275 3.845 4.120 0.000 0.000 0.248 569 V C 2.701 178.851 176.094 0.093 0.000 1.053 569 V CA 1.723 64.147 62.300 0.208 0.000 1.027 569 V CB -0.482 31.417 31.823 0.126 0.000 0.646 569 V HN 0.215 nan 8.190 nan 0.000 0.447 570 R N -0.178 120.297 120.500 -0.040 0.000 2.073 570 R HA -0.015 4.325 4.340 0.000 0.000 0.234 570 R C 1.694 177.843 176.300 -0.252 0.000 1.134 570 R CA 1.435 57.390 56.100 -0.242 0.000 0.952 570 R CB -0.425 29.504 30.300 -0.619 0.000 0.850 570 R HN 0.456 nan 8.270 nan 0.000 0.433 571 L N -0.326 120.723 121.223 -0.291 0.000 2.872 571 L HA 0.096 4.436 4.340 0.000 0.000 0.245 571 L C 1.698 178.521 176.870 -0.079 0.000 1.211 571 L CA -0.470 54.179 54.840 -0.319 0.000 1.013 571 L CB -0.116 41.544 42.059 -0.664 0.000 1.326 571 L HN 0.269 nan 8.230 nan 0.000 0.525 572 W N 1.737 122.979 121.300 -0.097 0.000 2.318 572 W HA -0.210 4.450 4.660 0.000 0.000 0.313 572 W C 1.800 178.314 176.519 -0.009 0.000 1.221 572 W CA 2.105 59.456 57.345 0.011 0.000 1.266 572 W CB -0.027 29.453 29.460 0.034 0.000 1.150 572 W HN 0.360 nan 8.180 nan 0.000 0.496 573 G N 0.252 109.124 108.800 0.121 0.000 2.433 573 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 573 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 573 G C 1.675 176.538 174.900 -0.062 0.000 1.186 573 G CA 0.944 46.059 45.100 0.026 0.000 0.779 573 G HN 0.199 nan 8.290 nan 0.000 0.543 574 R N -0.287 120.161 120.500 -0.087 0.000 2.189 574 R HA 0.167 4.507 4.340 0.000 0.000 0.218 574 R C 1.957 178.191 176.300 -0.110 0.000 1.074 574 R CA 0.311 56.352 56.100 -0.099 0.000 0.991 574 R CB -0.205 30.023 30.300 -0.119 0.000 0.883 574 R HN 0.358 nan 8.270 nan 0.000 0.457 575 L N 0.253 121.392 121.223 -0.140 0.000 2.627 575 L HA 0.041 4.381 4.340 0.000 0.000 0.232 575 L C 0.078 176.851 176.870 -0.162 0.000 1.150 575 L CA 0.036 54.797 54.840 -0.131 0.000 0.917 575 L CB -0.110 41.883 42.059 -0.110 0.000 1.104 575 L HN 0.137 nan 8.230 nan 0.000 0.445 576 D N 0.309 120.612 120.400 -0.160 0.000 2.811 576 D HA -0.226 4.414 4.640 0.000 0.000 0.231 576 D C 0.539 176.708 176.300 -0.220 0.000 1.157 576 D CA 0.678 54.592 54.000 -0.145 0.000 0.716 576 D CB -0.861 39.887 40.800 -0.087 0.000 1.077 576 D HN 0.311 nan 8.370 nan 0.000 0.428 577 L N 0.226 121.182 121.223 -0.445 0.000 2.715 577 L HA 0.225 4.565 4.340 0.000 0.000 0.238 577 L C 1.601 178.240 176.870 -0.385 0.000 1.212 577 L CA -0.399 54.055 54.840 -0.643 0.000 1.017 577 L CB -0.822 40.407 42.059 -1.383 0.000 1.269 577 L HN 0.288 nan 8.230 nan 0.000 0.452 578 I N -3.598 116.907 120.570 -0.109 0.000 3.264 578 I HA 0.351 4.521 4.170 0.000 0.000 0.227 578 I C 1.186 177.378 176.117 0.123 0.000 1.290 578 I CA -0.398 60.981 61.300 0.133 0.000 0.734 578 I CB -0.322 37.742 38.000 0.107 0.000 1.745 578 I HN 0.087 nan 8.210 nan 0.000 0.908 579 D N 0.000 120.470 120.400 0.116 0.000 6.856 579 D HA 0.000 4.640 4.640 0.000 0.000 0.175 579 D CA 0.000 54.052 54.000 0.087 0.000 0.868 579 D CB 0.000 40.839 40.800 0.065 0.000 0.688 579 D HN 0.000 nan 8.370 nan 0.000 0.683