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_B 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 XXXXXPFNIT DADWKSFFVR LWGRLDLI 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 0.000 174.722 174.700 0.036 0.000 1.109 301 T CA 0.000 62.138 62.100 0.064 0.000 1.349 301 T CB 0.000 68.962 68.868 0.156 0.000 0.612 302 L N 4.231 125.462 121.223 0.013 0.000 2.333 302 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 302 L C 0.571 177.448 176.870 0.012 0.000 1.004 302 L CA -0.771 54.074 54.840 0.008 0.000 0.820 302 L CB 1.620 43.674 42.059 -0.008 0.000 1.247 302 L HN 0.698 nan 8.230 nan 0.000 0.416 303 N N 1.200 119.912 118.700 0.019 0.000 2.159 303 N HA 0.094 4.834 4.740 -0.000 0.000 0.217 303 N C 0.180 175.688 175.510 -0.004 0.000 1.223 303 N CA -0.133 52.932 53.050 0.024 0.000 0.896 303 N CB 1.588 40.097 38.487 0.038 0.000 1.064 303 N HN 0.626 nan 8.380 nan 0.000 0.518 304 E N 0.758 120.953 120.200 -0.009 0.000 3.751 304 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 304 E C -0.483 176.105 176.600 -0.020 0.000 1.086 304 E CA -0.317 56.071 56.400 -0.020 0.000 1.579 304 E CB 1.091 30.782 29.700 -0.015 0.000 1.666 304 E HN -0.087 nan 8.360 nan 0.000 0.655 311 F N 3.429 123.426 119.950 0.078 0.000 2.467 311 F HA 0.275 4.802 4.527 -0.000 0.000 0.362 311 F C 0.111 175.961 175.800 0.082 0.000 1.090 311 F CA -0.110 57.951 58.000 0.102 0.000 1.202 311 F CB 0.630 39.716 39.000 0.143 0.000 1.113 311 F HN 0.517 nan 8.300 nan 0.000 0.541 312 D N 5.550 125.545 120.400 -0.675 0.000 2.303 312 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 312 D C 0.640 176.296 176.300 -1.074 0.000 1.068 312 D CA -0.427 53.204 54.000 -0.616 0.000 0.830 312 D CB 0.620 41.255 40.800 -0.275 0.000 1.109 312 D HN 0.453 nan 8.370 nan 0.000 0.496 313 F N 3.784 123.186 119.950 -0.913 0.000 2.046 313 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 313 F C 2.177 177.799 175.800 -0.297 0.000 1.123 313 F CA 2.296 59.950 58.000 -0.575 0.000 1.199 313 F CB -0.626 38.246 39.000 -0.213 0.000 0.972 313 F HN 0.537 nan 8.300 nan 0.000 0.474 314 G N -0.747 107.951 108.800 -0.170 0.000 2.547 314 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.221 314 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.221 314 G C 1.604 176.394 174.900 -0.183 0.000 1.140 314 G CA 1.799 46.808 45.100 -0.152 0.000 0.760 314 G HN 0.445 nan 8.290 nan 0.000 0.583 315 T N 0.632 115.076 114.554 -0.183 0.000 2.746 315 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 315 T C 2.266 176.943 174.700 -0.038 0.000 1.039 315 T CA 1.470 63.522 62.100 -0.081 0.000 1.142 315 T CB -0.217 68.613 68.868 -0.064 0.000 0.866 315 T HN 0.329 nan 8.240 nan 0.000 0.444 316 M N 1.245 120.720 119.600 -0.208 0.000 2.117 316 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 316 M C 2.103 178.305 176.300 -0.164 0.000 1.065 316 M CA 1.541 56.639 55.300 -0.337 0.000 1.114 316 M CB -0.343 31.911 32.600 -0.576 0.000 1.361 316 M HN 0.095 nan 8.290 nan 0.000 0.408 317 V N 0.503 120.233 119.914 -0.307 0.000 2.295 317 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 317 V C 2.352 178.484 176.094 0.063 0.000 1.049 317 V CA 2.221 64.422 62.300 -0.165 0.000 1.024 317 V CB -1.210 30.463 31.823 -0.250 0.000 0.648 317 V HN 0.554 nan 8.190 nan 0.000 0.447 318 Q N -0.294 119.535 119.800 0.049 0.000 2.029 318 Q HA -0.294 4.046 4.340 -0.000 0.000 0.209 318 Q C 1.895 178.028 176.000 0.221 0.000 0.999 318 Q CA 2.858 58.726 55.803 0.109 0.000 0.857 318 Q CB -0.721 28.059 28.738 0.070 0.000 0.926 318 Q HN 0.718 nan 8.270 nan 0.000 0.415 319 W N 0.346 121.684 121.300 0.062 0.000 2.315 319 W HA -0.294 4.366 4.660 -0.000 0.000 0.323 319 W C 2.155 178.748 176.519 0.123 0.000 1.233 319 W CA 3.055 60.479 57.345 0.130 0.000 1.267 319 W CB -0.937 28.620 29.460 0.162 0.000 1.160 319 W HN 0.235 nan 8.180 nan 0.000 0.474 320 A N -0.551 122.343 122.820 0.123 0.000 1.883 320 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 320 A C 1.946 179.430 177.584 -0.167 0.000 1.186 320 A CA 1.875 53.817 52.037 -0.157 0.000 0.624 320 A CB -1.779 17.306 19.000 0.141 0.000 0.822 320 A HN 0.679 nan 8.150 nan 0.000 0.444 321 Y N 1.243 121.489 120.300 -0.091 0.000 2.097 321 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 321 Y C 1.984 177.783 175.900 -0.169 0.000 1.152 321 Y CA 2.255 60.311 58.100 -0.073 0.000 1.136 321 Y CB -0.264 38.191 38.460 -0.008 0.000 0.975 321 Y HN 0.370 nan 8.280 nan 0.000 0.498 322 D N -0.724 119.589 120.400 -0.144 0.000 2.116 322 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 322 D C 1.782 177.761 176.300 -0.534 0.000 0.998 322 D CA 1.975 55.802 54.000 -0.289 0.000 0.836 322 D CB -0.664 40.062 40.800 -0.123 0.000 0.951 322 D HN 0.610 nan 8.370 nan 0.000 0.449 323 H N 0.610 119.207 119.070 -0.788 0.000 2.547 323 H HA 0.064 4.620 4.556 -0.000 0.000 0.266 323 H C 0.360 175.080 175.328 -1.014 0.000 0.988 323 H CA 0.325 55.713 56.048 -1.101 0.000 1.147 323 H CB 0.442 29.017 29.762 -1.979 0.000 1.365 323 H HN -0.016 nan 8.280 nan 0.000 0.589 324 K N -0.158 119.889 120.400 -0.588 0.000 3.069 324 K HA -0.233 4.087 4.320 -0.000 0.000 0.267 324 K C -0.819 175.686 176.600 -0.158 0.000 1.082 324 K CA 0.615 56.685 56.287 -0.362 0.000 0.782 324 K CB -2.707 29.622 32.500 -0.286 0.000 1.230 324 K HN 0.574 nan 8.250 nan 0.000 0.488 325 Y N -0.098 120.099 120.300 -0.172 0.000 2.486 325 Y HA 0.260 4.810 4.550 -0.000 0.000 0.348 325 Y C 1.520 177.387 175.900 -0.054 0.000 1.000 325 Y CA -0.246 57.781 58.100 -0.122 0.000 1.253 325 Y CB 0.886 39.222 38.460 -0.207 0.000 1.140 325 Y HN 0.214 nan 8.280 nan 0.000 0.526 326 A N 2.536 125.437 122.820 0.134 0.000 2.390 326 A HA 0.129 4.449 4.320 -0.000 0.000 0.232 326 A C 0.398 178.025 177.584 0.072 0.000 1.233 326 A CA -0.057 52.029 52.037 0.082 0.000 0.907 326 A CB 0.333 19.364 19.000 0.052 0.000 0.967 326 A HN 0.606 nan 8.150 nan 0.000 0.512 327 E N 0.325 120.573 120.200 0.079 0.000 2.145 327 E HA 0.215 4.565 4.350 -0.000 0.000 0.270 327 E C -0.072 176.566 176.600 0.064 0.000 0.906 327 E CA -0.256 56.178 56.400 0.057 0.000 0.761 327 E CB 1.142 30.866 29.700 0.041 0.000 1.116 327 E HN 0.432 nan 8.360 nan 0.000 0.408 328 E N 1.210 121.448 120.200 0.063 0.000 2.086 328 E HA -0.289 4.061 4.350 -0.000 0.000 0.205 328 E C 1.801 178.451 176.600 0.084 0.000 1.027 328 E CA 2.442 58.889 56.400 0.078 0.000 0.830 328 E CB 0.132 29.872 29.700 0.067 0.000 0.751 328 E HN 0.513 nan 8.360 nan 0.000 0.456 329 S N 0.908 116.644 115.700 0.060 0.000 2.348 329 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 329 S C 1.968 176.616 174.600 0.080 0.000 1.033 329 S CA 1.510 59.745 58.200 0.059 0.000 1.010 329 S CB -0.327 62.884 63.200 0.018 0.000 0.891 329 S HN 0.151 nan 8.310 nan 0.000 0.442 330 K N 1.374 121.797 120.400 0.038 0.000 2.032 330 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 330 K C 2.125 178.736 176.600 0.018 0.000 1.048 330 K CA 1.679 57.963 56.287 -0.006 0.000 0.927 330 K CB -0.516 31.910 32.500 -0.124 0.000 0.712 330 K HN 0.481 nan 8.250 nan 0.000 0.441 331 I N 1.000 121.621 120.570 0.085 0.000 2.118 331 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 331 I C 2.543 178.778 176.117 0.197 0.000 1.070 331 I CA 1.414 62.854 61.300 0.234 0.000 1.327 331 I CB -0.552 37.571 38.000 0.203 0.000 1.034 331 I HN 0.341 nan 8.210 nan 0.000 0.405 332 A N 0.201 123.112 122.820 0.151 0.000 1.873 332 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 332 A C 2.331 180.032 177.584 0.195 0.000 1.193 332 A CA 2.096 54.236 52.037 0.172 0.000 0.629 332 A CB -1.208 17.921 19.000 0.215 0.000 0.826 332 A HN 0.548 nan 8.150 nan 0.000 0.447 333 Y N 0.272 120.614 120.300 0.071 0.000 2.200 333 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 333 Y C 2.289 178.219 175.900 0.050 0.000 1.137 333 Y CA 2.158 60.288 58.100 0.052 0.000 1.163 333 Y CB -0.296 38.175 38.460 0.019 0.000 0.988 333 Y HN 0.381 nan 8.280 nan 0.000 0.518 334 E N -1.032 119.175 120.200 0.012 0.000 2.152 334 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 334 E C 1.852 178.468 176.600 0.027 0.000 0.983 334 E CA 1.095 57.493 56.400 -0.004 0.000 0.818 334 E CB -0.610 29.144 29.700 0.090 0.000 0.758 334 E HN 0.585 nan 8.360 nan 0.000 0.467 335 Y N 0.031 120.153 120.300 -0.296 0.000 2.220 335 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 335 Y C 2.078 177.706 175.900 -0.453 0.000 1.129 335 Y CA 1.304 58.928 58.100 -0.794 0.000 1.161 335 Y CB -0.603 37.233 38.460 -1.041 0.000 0.997 335 Y HN 0.106 nan 8.280 nan 0.000 0.522 336 A N -0.244 122.479 122.820 -0.162 0.000 2.024 336 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 336 A C 2.244 179.706 177.584 -0.203 0.000 1.164 336 A CA 1.684 53.668 52.037 -0.088 0.000 0.643 336 A CB -0.997 18.027 19.000 0.040 0.000 0.806 336 A HN 0.541 nan 8.150 nan 0.000 0.451 337 L N -1.196 119.849 121.223 -0.296 0.000 2.068 337 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 337 L C 2.973 179.706 176.870 -0.230 0.000 1.076 337 L CA 0.866 55.546 54.840 -0.267 0.000 0.753 337 L CB -0.488 41.384 42.059 -0.311 0.000 0.910 337 L HN 0.392 nan 8.230 nan 0.000 0.439 338 A N 0.137 122.770 122.820 -0.312 0.000 2.194 338 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 338 A C 2.398 179.766 177.584 -0.360 0.000 1.162 338 A CA 1.420 53.244 52.037 -0.355 0.000 0.674 338 A CB -0.607 18.021 19.000 -0.619 0.000 0.789 338 A HN 0.435 nan 8.150 nan 0.000 0.470 339 A N -0.504 122.118 122.820 -0.331 0.000 2.070 339 A HA 0.118 4.438 4.320 -0.000 0.000 0.220 339 A C 2.268 179.767 177.584 -0.141 0.000 1.159 339 A CA 1.681 53.578 52.037 -0.233 0.000 0.656 339 A CB -1.061 17.850 19.000 -0.148 0.000 0.800 339 A HN 0.704 nan 8.150 nan 0.000 0.453 340 G N -0.445 108.284 108.800 -0.119 0.000 2.422 340 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 340 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 340 G C 1.237 176.098 174.900 -0.064 0.000 1.140 340 G CA 1.472 46.527 45.100 -0.074 0.000 0.775 340 G HN 1.110 nan 8.290 nan 0.000 0.545 341 S N -1.012 114.641 115.700 -0.079 0.000 2.902 341 S HA 0.373 4.843 4.470 -0.000 0.000 0.250 341 S C -0.920 173.635 174.600 -0.075 0.000 1.046 341 S CA -0.481 57.684 58.200 -0.057 0.000 1.069 341 S CB 0.779 63.959 63.200 -0.033 0.000 0.967 341 S HN 0.059 nan 8.310 nan 0.000 0.530 342 D N 1.393 121.724 120.400 -0.115 0.000 2.616 342 D HA 0.305 4.945 4.640 -0.000 0.000 0.238 342 D C 0.956 177.188 176.300 -0.113 0.000 1.354 342 D CA -0.099 53.819 54.000 -0.136 0.000 0.970 342 D CB 2.026 42.670 40.800 -0.261 0.000 1.369 342 D HN 0.115 nan 8.370 nan 0.000 0.585 343 S N 3.177 118.846 115.700 -0.051 0.000 2.423 343 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 343 S C 1.546 176.163 174.600 0.027 0.000 1.014 343 S CA 0.983 59.177 58.200 -0.011 0.000 0.965 343 S CB -0.064 63.140 63.200 0.006 0.000 0.785 343 S HN 0.451 nan 8.310 nan 0.000 0.495 344 N N 2.143 120.856 118.700 0.022 0.000 2.216 344 N HA 0.153 4.893 4.740 -0.000 0.000 0.183 344 N C 1.741 177.376 175.510 0.208 0.000 1.017 344 N CA 1.263 54.393 53.050 0.134 0.000 0.861 344 N CB -0.616 37.937 38.487 0.111 0.000 0.986 344 N HN 0.499 nan 8.380 nan 0.000 0.428 345 A N 0.326 123.056 122.820 -0.151 0.000 1.929 345 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 345 A C 2.230 179.807 177.584 -0.011 0.000 1.176 345 A CA 0.926 52.732 52.037 -0.386 0.000 0.628 345 A CB -0.506 17.889 19.000 -1.009 0.000 0.816 345 A HN 0.293 nan 8.150 nan 0.000 0.444 346 R N -0.398 120.087 120.500 -0.024 0.000 2.083 346 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 346 R C 2.339 178.693 176.300 0.090 0.000 1.137 346 R CA 1.468 57.582 56.100 0.023 0.000 0.951 346 R CB -0.372 29.928 30.300 0.000 0.000 0.851 346 R HN 0.469 nan 8.270 nan 0.000 0.434 347 A N 0.118 123.032 122.820 0.157 0.000 1.972 347 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 347 A C 1.949 179.649 177.584 0.193 0.000 1.169 347 A CA 1.245 53.402 52.037 0.200 0.000 0.635 347 A CB -0.730 18.442 19.000 0.286 0.000 0.810 347 A HN 0.547 nan 8.150 nan 0.000 0.446 348 F N 0.661 120.671 119.950 0.099 0.000 2.134 348 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 348 F C 1.592 177.314 175.800 -0.130 0.000 1.097 348 F CA 1.680 59.574 58.000 -0.176 0.000 1.264 348 F CB -0.203 38.837 39.000 0.067 0.000 1.001 348 F HN 0.124 nan 8.300 nan 0.000 0.479 349 L N -0.048 121.108 121.223 -0.112 0.000 2.552 349 L HA 0.040 4.380 4.340 -0.000 0.000 0.227 349 L C 2.445 179.208 176.870 -0.179 0.000 1.146 349 L CA 0.615 55.328 54.840 -0.211 0.000 0.858 349 L CB -0.884 41.160 42.059 -0.026 0.000 0.969 349 L HN 0.270 nan 8.230 nan 0.000 0.451 350 A N -0.475 122.272 122.820 -0.123 0.000 2.081 350 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 350 A C 1.315 178.831 177.584 -0.113 0.000 1.158 350 A CA 0.613 52.600 52.037 -0.083 0.000 0.724 350 A CB -0.472 18.518 19.000 -0.017 0.000 0.826 350 A HN 0.379 nan 8.150 nan 0.000 0.463 351 T N -1.521 112.923 114.554 -0.184 0.000 2.913 351 T HA 0.215 4.565 4.350 -0.000 0.000 0.297 351 T C 0.461 175.022 174.700 -0.231 0.000 1.029 351 T CA -0.489 61.504 62.100 -0.177 0.000 1.104 351 T CB 0.772 69.528 68.868 -0.187 0.000 0.964 351 T HN 0.241 nan 8.240 nan 0.000 0.532 352 N N 0.890 119.487 118.700 -0.171 0.000 2.412 352 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 352 N C 0.851 176.231 175.510 -0.215 0.000 1.101 352 N CA 0.298 53.246 53.050 -0.168 0.000 0.881 352 N CB 0.233 38.654 38.487 -0.110 0.000 0.969 352 N HN 0.775 nan 8.380 nan 0.000 0.459 353 S N -0.007 115.513 115.700 -0.301 0.000 2.588 353 S HA 0.098 4.568 4.470 -0.000 0.000 0.245 353 S C 1.362 175.599 174.600 -0.606 0.000 1.021 353 S CA -0.584 57.368 58.200 -0.412 0.000 1.006 353 S CB 0.191 63.130 63.200 -0.435 0.000 0.830 353 S HN 0.256 nan 8.310 nan 0.000 0.468 354 Q N 1.585 121.095 119.800 -0.482 0.000 2.170 354 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 354 Q C 2.153 178.069 176.000 -0.141 0.000 0.976 354 Q CA 1.381 56.902 55.803 -0.470 0.000 0.858 354 Q CB -0.762 27.459 28.738 -0.862 0.000 0.907 354 Q HN 0.638 nan 8.270 nan 0.000 0.433 355 A N 2.518 125.250 122.820 -0.146 0.000 1.883 355 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 355 A C 2.192 179.769 177.584 -0.011 0.000 1.186 355 A CA 1.850 53.861 52.037 -0.043 0.000 0.624 355 A CB -0.608 18.352 19.000 -0.068 0.000 0.822 355 A HN 0.336 nan 8.150 nan 0.000 0.444 356 K N -0.954 119.388 120.400 -0.097 0.000 2.097 356 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 356 K C 1.809 178.476 176.600 0.111 0.000 1.050 356 K CA 1.684 57.939 56.287 -0.052 0.000 0.938 356 K CB -0.362 32.054 32.500 -0.141 0.000 0.718 356 K HN 0.786 nan 8.250 nan 0.000 0.442 357 H N -0.370 118.794 119.070 0.157 0.000 2.357 357 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 357 H C 2.199 177.765 175.328 0.397 0.000 1.082 357 H CA 1.161 57.426 56.048 0.362 0.000 1.342 357 H CB 0.222 30.233 29.762 0.415 0.000 1.389 357 H HN -0.037 nan 8.280 nan 0.000 0.511 358 V N 1.224 121.394 119.914 0.426 0.000 2.332 358 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 358 V C 2.394 178.614 176.094 0.211 0.000 1.055 358 V CA 1.913 64.380 62.300 0.279 0.000 1.038 358 V CB -0.410 31.561 31.823 0.245 0.000 0.651 358 V HN 0.360 nan 8.190 nan 0.000 0.450 359 K N -0.029 120.475 120.400 0.174 0.000 1.985 359 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 359 K C 1.926 178.611 176.600 0.142 0.000 1.047 359 K CA 2.092 58.445 56.287 0.110 0.000 0.932 359 K CB -0.305 32.225 32.500 0.049 0.000 0.716 359 K HN 0.418 nan 8.250 nan 0.000 0.439 360 D N 0.496 121.023 120.400 0.211 0.000 2.149 360 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 360 D C 1.973 178.543 176.300 0.450 0.000 0.990 360 D CA 0.877 55.040 54.000 0.271 0.000 0.839 360 D CB -0.632 40.267 40.800 0.165 0.000 0.948 360 D HN 0.295 nan 8.370 nan 0.000 0.460 361 C N 0.884 120.461 119.300 0.461 0.000 2.436 361 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 361 C C 2.884 177.949 174.990 0.124 0.000 1.241 361 C CA 1.459 60.601 59.018 0.207 0.000 1.721 361 C CB -1.080 26.703 27.740 0.071 0.000 2.043 361 C HN 0.353 nan 8.230 nan 0.000 0.472 362 A N 0.038 122.927 122.820 0.116 0.000 1.883 362 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 362 A C 2.269 179.857 177.584 0.007 0.000 1.186 362 A CA 2.851 54.928 52.037 0.067 0.000 0.624 362 A CB -1.482 17.556 19.000 0.064 0.000 0.822 362 A HN 0.675 nan 8.150 nan 0.000 0.444 363 T N -0.466 114.086 114.554 -0.003 0.000 2.635 363 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 363 T C 1.905 176.468 174.700 -0.228 0.000 1.040 363 T CA 2.065 64.082 62.100 -0.138 0.000 1.156 363 T CB -0.316 68.522 68.868 -0.050 0.000 0.863 363 T HN 0.328 nan 8.240 nan 0.000 0.430 364 M N 0.827 120.420 119.600 -0.012 0.000 2.086 364 M HA -0.015 4.465 4.480 -0.000 0.000 0.261 364 M C 2.288 178.456 176.300 -0.220 0.000 1.067 364 M CA 1.107 56.370 55.300 -0.061 0.000 1.116 364 M CB -0.796 31.842 32.600 0.064 0.000 1.348 364 M HN 0.094 nan 8.290 nan 0.000 0.407 365 V N -0.279 119.626 119.914 -0.016 0.000 2.295 365 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 365 V C 2.365 178.513 176.094 0.091 0.000 1.049 365 V CA 1.857 64.238 62.300 0.134 0.000 1.024 365 V CB -0.730 31.181 31.823 0.147 0.000 0.648 365 V HN 0.428 nan 8.190 nan 0.000 0.447 366 R N -1.037 119.454 120.500 -0.015 0.000 2.113 366 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 366 R C 2.362 178.648 176.300 -0.024 0.000 1.142 366 R CA 1.880 57.954 56.100 -0.044 0.000 0.953 366 R CB -0.569 29.659 30.300 -0.121 0.000 0.860 366 R HN 0.597 nan 8.270 nan 0.000 0.438 367 H N -0.456 118.580 119.070 -0.056 0.000 2.289 367 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 367 H C 2.065 177.404 175.328 0.019 0.000 1.091 367 H CA 1.817 57.815 56.048 -0.084 0.000 1.274 367 H CB -0.696 28.919 29.762 -0.244 0.000 1.364 367 H HN 0.387 nan 8.280 nan 0.000 0.490 368 Y N 0.484 120.909 120.300 0.209 0.000 2.114 368 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 368 Y C 2.989 178.987 175.900 0.163 0.000 1.143 368 Y CA 0.232 58.419 58.100 0.145 0.000 1.135 368 Y CB -0.284 38.246 38.460 0.117 0.000 0.980 368 Y HN 0.011 nan 8.280 nan 0.000 0.499 369 L N -0.094 121.335 121.223 0.344 0.000 2.012 369 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 369 L C 2.679 179.641 176.870 0.153 0.000 1.073 369 L CA 1.523 56.494 54.840 0.219 0.000 0.748 369 L CB -0.590 41.550 42.059 0.134 0.000 0.891 369 L HN 0.223 nan 8.230 nan 0.000 0.431 370 R N 0.313 120.890 120.500 0.128 0.000 2.094 370 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 370 R C 2.319 178.677 176.300 0.097 0.000 1.137 370 R CA 1.826 57.980 56.100 0.091 0.000 0.943 370 R CB -0.341 30.009 30.300 0.083 0.000 0.850 370 R HN 0.357 nan 8.270 nan 0.000 0.433 371 A N 0.843 123.743 122.820 0.132 0.000 1.940 371 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 371 A C 1.945 179.590 177.584 0.101 0.000 1.176 371 A CA 1.747 53.854 52.037 0.116 0.000 0.631 371 A CB -0.461 18.628 19.000 0.148 0.000 0.814 371 A HN 0.569 nan 8.150 nan 0.000 0.446 372 E N -0.946 119.331 120.200 0.127 0.000 2.031 372 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 372 E C 2.123 178.783 176.600 0.099 0.000 0.994 372 E CA 1.627 58.094 56.400 0.112 0.000 0.800 372 E CB -0.388 29.397 29.700 0.142 0.000 0.752 372 E HN 0.577 nan 8.360 nan 0.000 0.447 373 T N 1.487 116.103 114.554 0.103 0.000 2.720 373 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 373 T C 1.811 176.511 174.700 -0.001 0.000 1.037 373 T CA 1.032 63.187 62.100 0.092 0.000 1.144 373 T CB -0.096 68.814 68.868 0.071 0.000 0.864 373 T HN 0.094 nan 8.240 nan 0.000 0.444 374 Q N 0.461 120.261 119.800 0.001 0.000 2.172 374 Q HA 0.131 4.471 4.340 -0.000 0.000 0.200 374 Q C 2.683 178.676 176.000 -0.012 0.000 0.964 374 Q CA 1.159 56.946 55.803 -0.026 0.000 0.855 374 Q CB -0.479 28.255 28.738 -0.006 0.000 0.918 374 Q HN 0.582 nan 8.270 nan 0.000 0.444 375 A N 0.729 123.561 122.820 0.020 0.000 1.969 375 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 375 A C 1.026 178.625 177.584 0.026 0.000 1.169 375 A CA 0.513 52.564 52.037 0.024 0.000 0.635 375 A CB -0.158 18.863 19.000 0.036 0.000 0.810 375 A HN 0.163 nan 8.150 nan 0.000 0.445 376 L N 1.192 122.440 121.223 0.042 0.000 2.397 376 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 376 L C 1.100 177.991 176.870 0.036 0.000 1.148 376 L CA 0.197 55.076 54.840 0.065 0.000 0.825 376 L CB 0.248 42.390 42.059 0.139 0.000 1.117 376 L HN 0.428 nan 8.230 nan 0.000 0.456 377 S N 2.057 117.785 115.700 0.046 0.000 2.614 377 S HA 0.149 4.619 4.470 -0.000 0.000 0.265 377 S C 1.142 175.774 174.600 0.054 0.000 1.303 377 S CA -0.565 57.650 58.200 0.026 0.000 1.000 377 S CB 0.871 64.090 63.200 0.031 0.000 0.935 377 S HN 0.572 nan 8.310 nan 0.000 0.551 378 M N 1.992 121.599 119.600 0.012 0.000 2.082 378 M HA 0.032 4.512 4.480 -0.000 0.000 0.258 378 M C -1.356 175.007 176.300 0.104 0.000 1.069 378 M CA 1.472 56.791 55.300 0.032 0.000 1.102 378 M CB -1.885 30.695 32.600 -0.034 0.000 1.336 378 M HN 0.565 nan 8.290 nan 0.000 0.404 379 P HA -0.101 nan 4.420 nan 0.000 0.213 379 P C 1.254 178.743 177.300 0.315 0.000 1.170 379 P CA 2.478 65.667 63.100 0.150 0.000 0.898 379 P CB -0.508 31.282 31.700 0.150 0.000 0.787 380 A N -1.557 121.399 122.820 0.227 0.000 1.986 380 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 380 A C 2.361 180.040 177.584 0.158 0.000 1.171 380 A CA 1.783 53.928 52.037 0.180 0.000 0.640 380 A CB -1.914 17.161 19.000 0.126 0.000 0.811 380 A HN 0.194 nan 8.150 nan 0.000 0.451 381 Y N 0.141 120.464 120.300 0.039 0.000 2.153 381 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 381 Y C 2.026 177.903 175.900 -0.039 0.000 1.127 381 Y CA 1.718 59.807 58.100 -0.018 0.000 1.131 381 Y CB -0.295 38.137 38.460 -0.047 0.000 0.995 381 Y HN 0.240 nan 8.280 nan 0.000 0.505 382 I N 0.393 120.997 120.570 0.057 0.000 2.264 382 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 382 I C 2.534 178.656 176.117 0.008 0.000 1.111 382 I CA 1.659 62.923 61.300 -0.060 0.000 1.382 382 I CB -0.432 37.589 38.000 0.035 0.000 1.060 382 I HN 0.189 nan 8.210 nan 0.000 0.418 383 K N 0.978 121.478 120.400 0.168 0.000 2.020 383 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 383 K C 2.202 178.759 176.600 -0.071 0.000 1.050 383 K CA 1.889 58.212 56.287 0.060 0.000 0.929 383 K CB -0.223 32.318 32.500 0.068 0.000 0.714 383 K HN 0.342 nan 8.250 nan 0.000 0.443 384 A N 1.178 123.911 122.820 -0.145 0.000 1.933 384 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 384 A C 1.971 179.369 177.584 -0.310 0.000 1.175 384 A CA 1.282 53.190 52.037 -0.214 0.000 0.628 384 A CB -0.382 18.474 19.000 -0.240 0.000 0.814 384 A HN 0.213 nan 8.150 nan 0.000 0.444 385 R N -0.430 119.781 120.500 -0.481 0.000 2.092 385 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 385 R C 2.179 178.237 176.300 -0.404 0.000 1.119 385 R CA 1.403 57.116 56.100 -0.645 0.000 0.970 385 R CB -1.652 28.000 30.300 -1.079 0.000 0.864 385 R HN 0.626 nan 8.270 nan 0.000 0.440 386 C N 1.059 120.305 119.300 -0.090 0.000 2.429 386 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 386 C C 2.690 177.737 174.990 0.095 0.000 1.262 386 C CA 0.660 59.810 59.018 0.220 0.000 1.733 386 C CB -0.674 27.210 27.740 0.241 0.000 2.010 386 C HN 0.507 nan 8.230 nan 0.000 0.483 387 K N 0.582 120.974 120.400 -0.013 0.000 2.147 387 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 387 K C 1.950 178.532 176.600 -0.030 0.000 1.049 387 K CA 1.262 57.532 56.287 -0.028 0.000 0.936 387 K CB -0.258 32.203 32.500 -0.064 0.000 0.722 387 K HN 0.468 nan 8.250 nan 0.000 0.446 388 L N 0.955 122.137 121.223 -0.068 0.000 2.072 388 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 388 L C 0.953 177.829 176.870 0.010 0.000 1.079 388 L CA 0.336 55.135 54.840 -0.068 0.000 0.752 388 L CB -0.381 41.587 42.059 -0.151 0.000 0.906 388 L HN 0.237 nan 8.230 nan 0.000 0.436 389 A N 0.011 122.883 122.820 0.088 0.000 2.498 389 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 389 A C 0.201 177.867 177.584 0.136 0.000 1.068 389 A CA 0.417 52.567 52.037 0.189 0.000 0.766 389 A CB -0.027 19.205 19.000 0.386 0.000 1.003 389 A HN 0.407 nan 8.150 nan 0.000 0.497 390 T N -0.882 113.747 114.554 0.125 0.000 2.901 390 T HA 0.881 5.231 4.350 -0.000 0.000 0.293 390 T C 0.083 174.835 174.700 0.087 0.000 1.084 390 T CA -0.113 62.040 62.100 0.089 0.000 1.008 390 T CB 1.562 70.465 68.868 0.058 0.000 1.170 390 T HN 2.581 nan 8.240 nan 0.000 0.509 391 G N 0.558 109.396 108.800 0.063 0.000 2.479 391 G HA2 0.180 4.140 3.960 -0.000 0.000 0.686 391 G HA3 0.180 4.140 3.960 -0.000 0.000 0.686 391 G C -1.365 173.561 174.900 0.043 0.000 1.295 391 G CA -1.087 44.041 45.100 0.047 0.000 0.922 391 G HN 0.820 nan 8.290 nan 0.000 0.582 392 E N 0.094 120.309 120.200 0.024 0.000 2.344 392 E HA 0.528 4.878 4.350 -0.000 0.000 0.270 392 E C 0.659 177.267 176.600 0.014 0.000 1.021 392 E CA 0.897 57.306 56.400 0.015 0.000 0.887 392 E CB 1.206 30.904 29.700 -0.005 0.000 0.997 392 E HN 1.426 nan 8.360 nan 0.000 0.429 393 G N 0.318 109.131 108.800 0.022 0.000 2.720 393 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 393 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 393 G C -1.217 173.698 174.900 0.025 0.000 1.437 393 G CA -0.420 44.690 45.100 0.018 0.000 0.886 393 G HN 0.356 nan 8.290 nan 0.000 0.509 394 S N 0.071 115.767 115.700 -0.007 0.000 2.543 394 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 394 S C 0.610 175.205 174.600 -0.007 0.000 1.148 394 S CA -0.547 57.645 58.200 -0.012 0.000 0.914 394 S CB 0.694 63.809 63.200 -0.142 0.000 1.096 394 S HN 1.057 nan 8.310 nan 0.000 0.471 395 W N 4.696 126.009 121.300 0.022 0.000 2.387 395 W HA -0.057 4.604 4.660 0.000 0.000 0.272 395 W C 0.701 177.251 176.519 0.052 0.000 1.224 395 W CA 0.786 58.175 57.345 0.074 0.000 1.210 395 W CB -0.801 28.737 29.460 0.129 0.000 1.125 395 W HN 0.676 nan 8.180 nan 0.000 0.572 396 K N 1.148 121.142 120.400 -0.677 0.000 2.147 396 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 396 K C 2.415 178.861 176.600 -0.257 0.000 1.049 396 K CA 2.008 57.907 56.287 -0.646 0.000 0.936 396 K CB -0.295 31.801 32.500 -0.674 0.000 0.722 396 K HN -0.047 nan 8.250 nan 0.000 0.446 397 S N 1.217 116.799 115.700 -0.197 0.000 2.365 397 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 397 S C 1.929 176.490 174.600 -0.065 0.000 1.039 397 S CA 1.388 59.508 58.200 -0.132 0.000 1.033 397 S CB -0.274 62.819 63.200 -0.178 0.000 0.887 397 S HN 0.210 nan 8.310 nan 0.000 0.447 398 I N 0.829 121.340 120.570 -0.098 0.000 2.202 398 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 398 I C 2.310 178.585 176.117 0.262 0.000 1.091 398 I CA 0.708 61.990 61.300 -0.030 0.000 1.368 398 I CB -0.389 37.475 38.000 -0.226 0.000 1.058 398 I HN 0.220 nan 8.210 nan 0.000 0.410 399 L N 0.570 121.938 121.223 0.242 0.000 1.990 399 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 399 L C 2.516 179.507 176.870 0.201 0.000 1.072 399 L CA 2.351 57.348 54.840 0.261 0.000 0.755 399 L CB -1.037 41.104 42.059 0.136 0.000 0.889 399 L HN 0.220 nan 8.230 nan 0.000 0.432 400 T N -0.366 114.257 114.554 0.115 0.000 2.699 400 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 400 T C 1.629 176.451 174.700 0.204 0.000 1.036 400 T CA 1.950 64.136 62.100 0.143 0.000 1.147 400 T CB -0.745 68.201 68.868 0.130 0.000 0.862 400 T HN 0.414 nan 8.240 nan 0.000 0.446 401 F N 1.193 121.158 119.950 0.025 0.000 2.075 401 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 401 F C 1.823 177.438 175.800 -0.308 0.000 1.113 401 F CA 0.859 58.723 58.000 -0.227 0.000 1.218 401 F CB -0.640 38.136 39.000 -0.373 0.000 0.984 401 F HN 0.067 nan 8.300 nan 0.000 0.472 402 F N 0.822 120.638 119.950 -0.222 0.000 2.134 402 F HA -0.217 4.310 4.527 0.000 0.000 0.299 402 F C 2.239 177.914 175.800 -0.208 0.000 1.097 402 F CA 1.798 59.637 58.000 -0.268 0.000 1.264 402 F CB -1.127 37.843 39.000 -0.049 0.000 1.001 402 F HN -0.014 nan 8.300 nan 0.000 0.479 403 N N -0.984 117.772 118.700 0.094 0.000 2.166 403 N HA -0.244 4.496 4.740 -0.000 0.000 0.186 403 N C 1.700 177.182 175.510 -0.045 0.000 1.019 403 N CA 1.136 54.213 53.050 0.046 0.000 0.856 403 N CB -0.709 37.828 38.487 0.083 0.000 0.993 403 N HN 0.314 nan 8.380 nan 0.000 0.426 404 Y N 1.324 121.473 120.300 -0.253 0.000 2.293 404 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 404 Y C 1.355 176.988 175.900 -0.444 0.000 1.137 404 Y CA 1.261 59.154 58.100 -0.345 0.000 1.202 404 Y CB 0.005 38.162 38.460 -0.504 0.000 0.990 404 Y HN 0.058 nan 8.280 nan 0.000 0.537 405 Q N 1.067 120.469 119.800 -0.663 0.000 2.322 405 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 405 Q C -0.202 175.628 176.000 -0.283 0.000 0.923 405 Q CA 0.364 55.787 55.803 -0.633 0.000 0.949 405 Q CB -0.569 27.612 28.738 -0.928 0.000 1.039 405 Q HN 0.584 nan 8.270 nan 0.000 0.496 406 N N 0.564 119.137 118.700 -0.212 0.000 2.740 406 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 406 N C -0.730 174.793 175.510 0.022 0.000 1.062 406 N CA 0.714 53.715 53.050 -0.081 0.000 0.704 406 N CB -1.411 37.019 38.487 -0.095 0.000 0.968 406 N HN 0.350 nan 8.380 nan 0.000 0.547 407 I N 0.716 121.341 120.570 0.091 0.000 2.465 407 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 407 I C 0.540 176.773 176.117 0.193 0.000 1.014 407 I CA -0.747 60.680 61.300 0.212 0.000 1.093 407 I CB 1.762 40.026 38.000 0.440 0.000 1.267 407 I HN -0.135 nan 8.210 nan 0.000 0.431 408 E N 5.143 125.434 120.200 0.152 0.000 2.376 408 E HA -0.006 4.344 4.350 -0.000 0.000 0.266 408 E C 0.725 177.396 176.600 0.118 0.000 1.009 408 E CA -0.189 56.285 56.400 0.124 0.000 0.902 408 E CB 1.572 31.330 29.700 0.097 0.000 0.972 408 E HN 0.477 nan 8.360 nan 0.000 0.439 409 L N 4.162 125.449 121.223 0.106 0.000 2.127 409 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 409 L C 2.062 178.983 176.870 0.085 0.000 1.089 409 L CA 1.356 56.232 54.840 0.060 0.000 0.757 409 L CB -0.302 41.864 42.059 0.179 0.000 0.899 409 L HN 0.692 nan 8.230 nan 0.000 0.434 410 I N -1.206 119.415 120.570 0.084 0.000 2.335 410 I HA -0.360 3.810 4.170 -0.000 0.000 0.251 410 I C 2.048 178.215 176.117 0.083 0.000 1.129 410 I CA 1.701 63.037 61.300 0.059 0.000 1.402 410 I CB -0.166 37.858 38.000 0.040 0.000 1.069 410 I HN 0.350 nan 8.210 nan 0.000 0.424 411 T N 0.705 115.337 114.554 0.130 0.000 2.720 411 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 411 T C 1.580 176.475 174.700 0.324 0.000 1.037 411 T CA 1.909 64.127 62.100 0.197 0.000 1.144 411 T CB -0.536 68.477 68.868 0.242 0.000 0.864 411 T HN 0.410 nan 8.240 nan 0.000 0.444 412 F N 1.555 121.560 119.950 0.092 0.000 2.163 412 F HA 0.100 4.627 4.527 0.000 0.000 0.297 412 F C 1.921 177.736 175.800 0.026 0.000 1.094 412 F CA 0.362 58.328 58.000 -0.057 0.000 1.290 412 F CB -0.563 38.028 39.000 -0.682 0.000 1.017 412 F HN 0.065 nan 8.300 nan 0.000 0.483 413 I N 0.659 121.170 120.570 -0.099 0.000 2.127 413 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 413 I C 2.207 178.253 176.117 -0.119 0.000 1.075 413 I CA 1.512 62.717 61.300 -0.158 0.000 1.334 413 I CB -0.787 37.167 38.000 -0.077 0.000 1.040 413 I HN 0.160 nan 8.210 nan 0.000 0.405 414 N N 1.185 119.867 118.700 -0.031 0.000 2.036 414 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 414 N C 1.892 177.414 175.510 0.019 0.000 1.037 414 N CA 1.954 55.003 53.050 -0.001 0.000 0.855 414 N CB -0.567 37.935 38.487 0.025 0.000 1.033 414 N HN 0.426 nan 8.380 nan 0.000 0.423 415 A N 0.724 123.582 122.820 0.063 0.000 1.930 415 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 415 A C 2.279 179.910 177.584 0.079 0.000 1.175 415 A CA 0.909 53.017 52.037 0.119 0.000 0.627 415 A CB -0.627 18.560 19.000 0.312 0.000 0.815 415 A HN 0.234 nan 8.150 nan 0.000 0.443 416 L N 0.009 121.167 121.223 -0.109 0.000 2.109 416 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 416 L C 2.312 179.243 176.870 0.102 0.000 1.086 416 L CA 2.456 57.237 54.840 -0.098 0.000 0.760 416 L CB -0.482 41.276 42.059 -0.501 0.000 0.910 416 L HN 0.478 nan 8.230 nan 0.000 0.437 417 K N -0.596 119.813 120.400 0.015 0.000 2.074 417 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 417 K C 1.939 178.574 176.600 0.058 0.000 1.048 417 K CA 2.076 58.376 56.287 0.022 0.000 0.926 417 K CB -0.216 32.269 32.500 -0.024 0.000 0.713 417 K HN 0.433 nan 8.250 nan 0.000 0.444 418 L N -1.093 120.182 121.223 0.086 0.000 2.127 418 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 418 L C 2.374 179.318 176.870 0.124 0.000 1.080 418 L CA 0.683 55.571 54.840 0.079 0.000 0.768 418 L CB -0.621 41.480 42.059 0.071 0.000 0.924 418 L HN 0.364 nan 8.230 nan 0.000 0.444 419 W N 1.450 122.750 121.300 -0.000 0.000 2.318 419 W HA -0.253 4.407 4.660 -0.000 0.000 0.313 419 W C 2.214 178.740 176.519 0.011 0.000 1.221 419 W CA 1.713 59.068 57.345 0.017 0.000 1.266 419 W CB -0.268 29.223 29.460 0.052 0.000 1.150 419 W HN -0.032 nan 8.180 nan 0.000 0.496 420 L N 0.471 121.781 121.223 0.145 0.000 2.191 420 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 420 L C 2.267 179.059 176.870 -0.129 0.000 1.103 420 L CA 1.549 56.369 54.840 -0.032 0.000 0.769 420 L CB -0.705 41.437 42.059 0.138 0.000 0.908 420 L HN -0.049 nan 8.230 nan 0.000 0.438 421 K N -0.027 120.323 120.400 -0.084 0.000 2.418 421 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 421 K C 1.021 177.539 176.600 -0.136 0.000 1.035 421 K CA 0.544 56.775 56.287 -0.094 0.000 1.003 421 K CB 0.108 32.575 32.500 -0.055 0.000 0.793 421 K HN 0.338 nan 8.250 nan 0.000 0.494 422 G N 2.678 111.361 108.800 -0.194 0.000 2.350 422 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.298 422 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.298 422 G C -0.084 174.719 174.900 -0.161 0.000 1.037 422 G CA -0.121 44.843 45.100 -0.226 0.000 1.074 422 G HN 0.253 nan 8.290 nan 0.000 0.511 423 I N 0.972 121.476 120.570 -0.111 0.000 2.441 423 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 423 I C -1.470 174.572 176.117 -0.125 0.000 1.049 423 I CA -2.212 59.031 61.300 -0.095 0.000 1.381 423 I CB 1.040 39.013 38.000 -0.045 0.000 1.409 423 I HN -0.021 nan 8.210 nan 0.000 0.523 424 P HA -0.101 nan 4.420 nan 0.000 0.264 424 P C 0.457 177.683 177.300 -0.124 0.000 1.173 424 P CA 0.848 63.774 63.100 -0.290 0.000 0.761 424 P CB 0.342 31.835 31.700 -0.346 0.000 0.794 425 K N 1.493 121.837 120.400 -0.094 0.000 3.495 425 K HA -0.252 4.068 4.320 -0.000 0.000 0.315 425 K C 0.900 177.513 176.600 0.022 0.000 1.301 425 K CA 2.078 58.364 56.287 -0.002 0.000 0.985 425 K CB -2.765 29.751 32.500 0.025 0.000 1.244 425 K HN 0.586 nan 8.250 nan 0.000 0.433 426 K N -0.884 119.527 120.400 0.018 0.000 2.469 426 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 426 K C 0.963 177.656 176.600 0.155 0.000 1.047 426 K CA 0.367 56.701 56.287 0.079 0.000 1.072 426 K CB 0.367 32.905 32.500 0.064 0.000 0.863 426 K HN 0.512 nan 8.250 nan 0.000 0.530 427 N N 0.581 119.334 118.700 0.089 0.000 2.461 427 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 427 N C -0.784 174.888 175.510 0.271 0.000 1.134 427 N CA 0.118 53.199 53.050 0.051 0.000 0.878 427 N CB 0.295 38.736 38.487 -0.077 0.000 0.972 427 N HN 0.124 nan 8.380 nan 0.000 0.456 428 C N 0.858 120.368 119.300 0.350 0.000 2.432 428 C HA 0.523 4.982 4.460 -0.000 0.000 0.334 428 C C -1.149 173.992 174.990 0.251 0.000 1.155 428 C CA -1.100 58.126 59.018 0.346 0.000 1.335 428 C CB -0.707 27.142 27.740 0.183 0.000 1.964 428 C HN 0.165 nan 8.230 nan 0.000 0.444 429 L N 5.849 127.181 121.223 0.181 0.000 2.296 429 L HA 0.775 5.115 4.340 -0.000 0.000 0.286 429 L C 0.391 177.284 176.870 0.038 0.000 1.023 429 L CA -0.226 54.627 54.840 0.022 0.000 0.812 429 L CB 1.503 43.482 42.059 -0.134 0.000 1.223 429 L HN 0.809 nan 8.230 nan 0.000 0.421 430 A N 3.451 126.230 122.820 -0.069 0.000 2.331 430 A HA 0.803 5.123 4.320 -0.000 0.000 0.320 430 A C -1.177 176.256 177.584 -0.251 0.000 1.138 430 A CA -0.335 51.705 52.037 0.004 0.000 0.790 430 A CB 0.628 19.705 19.000 0.128 0.000 1.206 430 A HN 0.526 nan 8.150 nan 0.000 0.470 431 F N 2.107 122.046 119.950 -0.020 0.000 2.388 431 F HA 0.613 5.140 4.527 -0.000 0.000 0.358 431 F C 0.035 175.745 175.800 -0.150 0.000 1.122 431 F CA -0.216 57.654 58.000 -0.215 0.000 1.056 431 F CB 1.534 40.309 39.000 -0.374 0.000 1.155 431 F HN 0.333 nan 8.300 nan 0.000 0.461 432 I N 2.310 122.844 120.570 -0.060 0.000 2.533 432 I HA 0.823 4.993 4.170 -0.000 0.000 0.290 432 I C -0.028 176.110 176.117 0.036 0.000 1.056 432 I CA -0.301 61.008 61.300 0.015 0.000 1.057 432 I CB 2.140 40.133 38.000 -0.013 0.000 1.240 432 I HN 0.725 nan 8.210 nan 0.000 0.423 433 G N 6.006 114.851 108.800 0.076 0.000 2.322 433 G HA2 0.324 4.284 3.960 -0.000 0.000 0.295 433 G HA3 0.324 4.284 3.960 -0.000 0.000 0.295 433 G C -3.343 171.610 174.900 0.088 0.000 1.369 433 G CA -0.703 44.451 45.100 0.089 0.000 0.821 433 G HN 0.267 nan 8.290 nan 0.000 0.536 434 P HA 0.298 nan 4.420 nan 0.000 0.271 434 P C -2.538 174.811 177.300 0.081 0.000 1.233 434 P CA -0.944 62.198 63.100 0.070 0.000 0.789 434 P CB -0.117 31.616 31.700 0.055 0.000 0.951 435 P HA -0.077 nan 4.420 nan 0.000 0.267 435 P C 0.061 177.408 177.300 0.078 0.000 1.201 435 P CA 0.564 63.709 63.100 0.074 0.000 0.775 435 P CB -0.116 31.621 31.700 0.062 0.000 0.854 436 N N -0.553 118.197 118.700 0.083 0.000 2.746 436 N HA -0.118 4.622 4.740 -0.000 0.000 0.250 436 N C 0.123 175.694 175.510 0.102 0.000 1.055 436 N CA 1.414 54.514 53.050 0.083 0.000 0.699 436 N CB -1.853 36.674 38.487 0.066 0.000 0.919 436 N HN 0.656 nan 8.380 nan 0.000 0.548 437 T N -4.171 110.467 114.554 0.140 0.000 3.252 437 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 437 T C 1.164 176.033 174.700 0.282 0.000 1.013 437 T CA 0.571 62.773 62.100 0.171 0.000 0.914 437 T CB 0.687 69.671 68.868 0.194 0.000 1.131 437 T HN 0.685 nan 8.240 nan 0.000 0.529 438 G N 2.141 111.078 108.800 0.229 0.000 2.155 438 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 438 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 438 G C 0.850 175.895 174.900 0.242 0.000 0.983 438 G CA 0.753 45.965 45.100 0.186 0.000 0.676 438 G HN 0.601 nan 8.290 nan 0.000 0.528 439 K N 0.382 120.973 120.400 0.318 0.000 1.969 439 K HA -0.050 4.270 4.320 -0.000 0.000 0.216 439 K C 2.710 179.328 176.600 0.031 0.000 1.048 439 K CA 1.731 58.147 56.287 0.214 0.000 0.948 439 K CB -0.512 32.092 32.500 0.174 0.000 0.726 439 K HN 0.276 nan 8.250 nan 0.000 0.442 440 S N 1.243 116.966 115.700 0.038 0.000 2.374 440 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 440 S C 1.822 176.403 174.600 -0.032 0.000 1.037 440 S CA 1.408 59.611 58.200 0.005 0.000 1.024 440 S CB -0.274 62.941 63.200 0.025 0.000 0.861 440 S HN 0.287 nan 8.310 nan 0.000 0.456 441 M N 1.219 120.793 119.600 -0.045 0.000 2.163 441 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 441 M C 2.176 178.385 176.300 -0.151 0.000 1.071 441 M CA 1.882 57.117 55.300 -0.108 0.000 1.093 441 M CB -1.021 31.479 32.600 -0.167 0.000 1.285 441 M HN 0.397 nan 8.290 nan 0.000 0.420 442 L N 0.343 121.428 121.223 -0.230 0.000 1.994 442 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 442 L C 2.594 179.379 176.870 -0.142 0.000 1.071 442 L CA 1.920 56.611 54.840 -0.248 0.000 0.745 442 L CB -0.900 40.950 42.059 -0.348 0.000 0.892 442 L HN 0.497 nan 8.230 nan 0.000 0.431 443 C N -0.187 118.969 119.300 -0.240 0.000 2.429 443 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 443 C C 2.518 177.477 174.990 -0.051 0.000 1.262 443 C CA 1.334 60.231 59.018 -0.203 0.000 1.733 443 C CB -1.574 26.056 27.740 -0.182 0.000 2.010 443 C HN 0.653 nan 8.230 nan 0.000 0.483 444 N N 0.988 119.680 118.700 -0.013 0.000 2.188 444 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 444 N C 1.937 177.510 175.510 0.104 0.000 1.018 444 N CA 1.765 54.842 53.050 0.046 0.000 0.858 444 N CB -0.079 38.428 38.487 0.034 0.000 0.989 444 N HN 0.639 nan 8.380 nan 0.000 0.426 445 S N 0.302 116.074 115.700 0.120 0.000 2.382 445 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 445 S C 1.863 176.636 174.600 0.290 0.000 1.027 445 S CA 0.656 59.012 58.200 0.261 0.000 0.991 445 S CB -0.451 62.947 63.200 0.330 0.000 0.823 445 S HN 0.244 nan 8.310 nan 0.000 0.469 446 L N 1.201 122.452 121.223 0.046 0.000 2.044 446 L HA 0.196 4.536 4.340 -0.000 0.000 0.205 446 L C 2.251 179.060 176.870 -0.103 0.000 1.075 446 L CA 1.385 55.941 54.840 -0.473 0.000 0.747 446 L CB -0.652 41.054 42.059 -0.589 0.000 0.903 446 L HN 0.207 nan 8.230 nan 0.000 0.435 447 I N -0.278 120.305 120.570 0.021 0.000 2.264 447 I HA -0.314 3.855 4.170 -0.000 0.000 0.248 447 I C 2.589 178.766 176.117 0.100 0.000 1.111 447 I CA 1.537 62.889 61.300 0.087 0.000 1.382 447 I CB -1.265 36.794 38.000 0.098 0.000 1.060 447 I HN 0.529 nan 8.210 nan 0.000 0.418 448 H N 0.281 119.389 119.070 0.063 0.000 2.293 448 H HA -0.255 4.301 4.556 -0.000 0.000 0.300 448 H C 2.277 177.656 175.328 0.084 0.000 1.082 448 H CA 2.017 58.112 56.048 0.079 0.000 1.308 448 H CB -0.445 29.381 29.762 0.107 0.000 1.375 448 H HN 0.246 nan 8.280 nan 0.000 0.495 449 F N 1.428 121.442 119.950 0.107 0.000 2.154 449 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 449 F C 2.260 178.014 175.800 -0.078 0.000 1.087 449 F CA 1.268 59.297 58.000 0.048 0.000 1.274 449 F CB -0.557 38.465 39.000 0.037 0.000 1.009 449 F HN 0.096 nan 8.300 nan 0.000 0.485 450 L N -0.108 121.018 121.223 -0.161 0.000 2.492 450 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 450 L C 1.691 178.503 176.870 -0.097 0.000 1.132 450 L CA 0.632 55.365 54.840 -0.178 0.000 0.850 450 L CB -0.977 41.133 42.059 0.085 0.000 0.966 450 L HN 0.418 nan 8.230 nan 0.000 0.454 451 G N 0.465 109.177 108.800 -0.147 0.000 2.221 451 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 451 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 451 G C 0.542 175.449 174.900 0.012 0.000 1.041 451 G CA 0.058 45.101 45.100 -0.094 0.000 0.807 451 G HN 0.506 nan 8.290 nan 0.000 0.502 452 G N -0.470 108.347 108.800 0.029 0.000 2.599 452 G HA2 0.686 4.646 3.960 -0.000 0.000 0.264 452 G HA3 0.686 4.646 3.960 -0.000 0.000 0.264 452 G C 0.486 175.410 174.900 0.040 0.000 1.200 452 G CA 0.708 45.836 45.100 0.047 0.000 0.896 452 G HN 1.657 nan 8.290 nan 0.000 0.536 453 S N -1.296 114.429 115.700 0.043 0.000 2.578 453 S HA 0.600 5.070 4.470 -0.000 0.000 0.301 453 S C -0.429 174.214 174.600 0.071 0.000 1.091 453 S CA -0.776 57.453 58.200 0.049 0.000 1.032 453 S CB 1.901 65.121 63.200 0.033 0.000 1.064 453 S HN 0.497 nan 8.310 nan 0.000 0.508 454 V N 3.192 123.155 119.914 0.081 0.000 2.498 454 V HA 0.325 4.445 4.120 -0.000 0.000 0.279 454 V C -0.008 176.158 176.094 0.120 0.000 1.048 454 V CA -0.582 61.779 62.300 0.102 0.000 0.967 454 V CB 0.744 32.627 31.823 0.100 0.000 0.988 454 V HN 0.789 nan 8.190 nan 0.000 0.473 455 L N 3.703 125.019 121.223 0.156 0.000 2.307 455 L HA 0.469 4.808 4.340 -0.000 0.000 0.282 455 L C 0.314 177.384 176.870 0.334 0.000 1.051 455 L CA -0.109 54.868 54.840 0.230 0.000 0.804 455 L CB 1.613 43.799 42.059 0.211 0.000 1.197 455 L HN 0.538 nan 8.230 nan 0.000 0.431 456 S N 2.178 118.112 115.700 0.391 0.000 2.528 456 S HA 0.159 4.629 4.470 -0.000 0.000 0.303 456 S C 0.584 175.372 174.600 0.313 0.000 1.123 456 S CA -0.563 57.819 58.200 0.304 0.000 1.138 456 S CB 0.279 63.583 63.200 0.175 0.000 0.984 456 S HN 0.542 nan 8.310 nan 0.000 0.474 457 F N 3.797 123.812 119.950 0.107 0.000 2.346 457 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 457 F C 2.075 177.724 175.800 -0.253 0.000 1.070 457 F CA 1.151 58.991 58.000 -0.268 0.000 1.407 457 F CB -0.289 38.601 39.000 -0.182 0.000 1.072 457 F HN 0.652 nan 8.300 nan 0.000 0.543 458 A N 0.110 122.829 122.820 -0.169 0.000 2.024 458 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 458 A C 1.752 179.123 177.584 -0.356 0.000 1.164 458 A CA 1.851 53.749 52.037 -0.232 0.000 0.643 458 A CB -0.656 18.294 19.000 -0.082 0.000 0.806 458 A HN 0.498 nan 8.150 nan 0.000 0.451 459 N N -0.272 118.233 118.700 -0.326 0.000 2.268 459 N HA -0.015 4.725 4.740 -0.000 0.000 0.204 459 N C 1.124 176.262 175.510 -0.620 0.000 1.124 459 N CA 0.569 53.426 53.050 -0.321 0.000 0.838 459 N CB -0.330 38.136 38.487 -0.035 0.000 0.994 459 N HN 0.862 nan 8.380 nan 0.000 0.489 460 H N 0.463 118.824 119.070 -1.181 0.000 2.489 460 H HA 0.070 4.626 4.556 -0.000 0.000 0.293 460 H C 0.713 175.449 175.328 -0.986 0.000 1.066 460 H CA 0.780 55.678 56.048 -1.916 0.000 1.305 460 H CB 0.214 28.553 29.762 -2.372 0.000 1.386 460 H HN -0.064 nan 8.280 nan 0.000 0.551 461 K N 1.302 120.972 120.400 -1.216 0.000 2.504 461 K HA 0.020 4.339 4.320 -0.000 0.000 0.195 461 K C 0.895 177.298 176.600 -0.328 0.000 1.036 461 K CA 0.159 56.038 56.287 -0.680 0.000 0.984 461 K CB 0.167 32.302 32.500 -0.608 0.000 0.788 461 K HN 0.193 nan 8.250 nan 0.000 0.488 462 S N 0.169 115.701 115.700 -0.281 0.000 2.616 462 S HA 0.127 4.597 4.470 -0.000 0.000 0.277 462 S C 0.972 175.605 174.600 0.055 0.000 1.234 462 S CA -0.640 57.480 58.200 -0.134 0.000 1.028 462 S CB 0.726 63.915 63.200 -0.018 0.000 0.988 462 S HN 0.221 nan 8.310 nan 0.000 0.522 463 H N 3.477 122.463 119.070 -0.140 0.000 2.502 463 H HA 0.111 4.667 4.556 0.000 0.000 0.283 463 H C 0.500 175.607 175.328 -0.369 0.000 1.015 463 H CA 0.859 56.695 56.048 -0.353 0.000 1.298 463 H CB -0.280 29.021 29.762 -0.768 0.000 1.411 463 H HN 0.655 nan 8.280 nan 0.000 0.556 464 F N 0.437 120.500 119.950 0.188 0.000 2.639 464 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 464 F C 1.700 177.571 175.800 0.119 0.000 1.109 464 F CA -0.821 57.242 58.000 0.104 0.000 1.335 464 F CB -0.234 38.784 39.000 0.029 0.000 1.014 464 F HN 0.266 nan 8.300 nan 0.000 0.537 465 W N 0.581 121.938 121.300 0.096 0.000 2.525 465 W HA 0.009 4.669 4.660 -0.000 0.000 0.259 465 W C 0.265 176.833 176.519 0.081 0.000 1.253 465 W CA 0.663 58.045 57.345 0.062 0.000 1.262 465 W CB -0.857 28.601 29.460 -0.004 0.000 1.122 465 W HN 0.162 nan 8.180 nan 0.000 0.607 466 L N 1.482 122.403 121.223 -0.502 0.000 2.653 466 L HA 0.262 4.602 4.340 -0.000 0.000 0.231 466 L C 2.590 179.354 176.870 -0.176 0.000 1.153 466 L CA 0.279 54.806 54.840 -0.522 0.000 0.933 466 L CB -0.661 41.045 42.059 -0.589 0.000 1.175 466 L HN -0.098 nan 8.230 nan 0.000 0.473 467 A N 0.634 123.436 122.820 -0.031 0.000 2.024 467 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 467 A C 2.474 180.059 177.584 0.002 0.000 1.164 467 A CA 2.008 54.067 52.037 0.037 0.000 0.643 467 A CB -0.381 18.691 19.000 0.120 0.000 0.806 467 A HN 0.523 nan 8.150 nan 0.000 0.451 468 S N 0.163 115.853 115.700 -0.016 0.000 2.447 468 S HA -0.019 4.451 4.470 -0.000 0.000 0.233 468 S C 1.616 176.197 174.600 -0.031 0.000 1.006 468 S CA 1.101 59.293 58.200 -0.013 0.000 0.957 468 S CB -0.661 62.537 63.200 -0.002 0.000 0.773 468 S HN 0.501 nan 8.310 nan 0.000 0.507 469 L N 0.927 122.118 121.223 -0.053 0.000 2.353 469 L HA 0.006 4.346 4.340 -0.000 0.000 0.220 469 L C 2.797 179.640 176.870 -0.044 0.000 1.133 469 L CA 0.934 55.740 54.840 -0.057 0.000 0.798 469 L CB -0.763 41.253 42.059 -0.072 0.000 0.922 469 L HN 0.470 nan 8.230 nan 0.000 0.445 470 A N -0.673 122.131 122.820 -0.027 0.000 2.167 470 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 470 A C 1.492 179.065 177.584 -0.018 0.000 1.151 470 A CA 1.269 53.298 52.037 -0.014 0.000 0.735 470 A CB -0.133 18.871 19.000 0.007 0.000 0.802 470 A HN 0.330 nan 8.150 nan 0.000 0.467 471 D N -1.322 119.062 120.400 -0.026 0.000 2.929 471 D HA 0.085 4.724 4.640 -0.000 0.000 0.291 471 D C 1.166 177.430 176.300 -0.061 0.000 1.086 471 D CA 1.388 55.371 54.000 -0.027 0.000 0.971 471 D CB -0.577 40.219 40.800 -0.007 0.000 1.275 471 D HN 0.417 nan 8.370 nan 0.000 0.469 472 T N -0.869 113.647 114.554 -0.063 0.000 2.828 472 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 472 T C 0.990 175.591 174.700 -0.163 0.000 1.019 472 T CA -0.466 61.580 62.100 -0.090 0.000 1.031 472 T CB 1.544 70.385 68.868 -0.045 0.000 1.001 472 T HN -0.212 nan 8.240 nan 0.000 0.531 473 R N 0.254 120.609 120.500 -0.241 0.000 2.290 473 R HA 0.529 4.869 4.340 -0.000 0.000 0.197 473 R C 0.474 176.625 176.300 -0.249 0.000 0.913 473 R CA 0.215 56.102 56.100 -0.355 0.000 1.040 473 R CB -0.341 29.510 30.300 -0.749 0.000 0.992 473 R HN 0.864 nan 8.270 nan 0.000 0.500 474 A N -0.082 122.665 122.820 -0.123 0.000 2.589 474 A HA 0.785 5.105 4.320 -0.000 0.000 0.296 474 A C -1.607 176.010 177.584 0.055 0.000 1.062 474 A CA -0.244 51.771 52.037 -0.037 0.000 0.686 474 A CB 1.642 20.709 19.000 0.111 0.000 1.282 474 A HN 0.104 nan 8.150 nan 0.000 0.404 475 A N 0.878 123.769 122.820 0.118 0.000 2.498 475 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 475 A C -1.313 176.367 177.584 0.160 0.000 1.075 475 A CA -0.431 51.672 52.037 0.111 0.000 0.714 475 A CB 1.394 20.430 19.000 0.060 0.000 1.299 475 A HN 1.975 nan 8.150 nan 0.000 0.407 476 L N 2.080 123.380 121.223 0.129 0.000 2.386 476 L HA 0.808 5.148 4.340 -0.000 0.000 0.271 476 L C -1.714 175.222 176.870 0.111 0.000 0.993 476 L CA -0.780 54.133 54.840 0.120 0.000 0.819 476 L CB 1.876 43.998 42.059 0.104 0.000 1.294 476 L HN 0.450 nan 8.230 nan 0.000 0.414 477 V N 3.650 123.610 119.914 0.077 0.000 2.334 477 V HA 0.298 4.418 4.120 -0.000 0.000 0.281 477 V C -0.716 175.386 176.094 0.013 0.000 1.016 477 V CA -0.413 61.929 62.300 0.071 0.000 0.832 477 V CB 1.478 33.326 31.823 0.041 0.000 0.999 477 V HN 0.693 nan 8.190 nan 0.000 0.439 478 D N 3.744 124.171 120.400 0.046 0.000 2.232 478 D HA 0.296 4.936 4.640 -0.000 0.000 0.242 478 D C -0.049 176.260 176.300 0.014 0.000 1.093 478 D CA 0.204 54.224 54.000 0.033 0.000 0.845 478 D CB 0.646 41.478 40.800 0.053 0.000 1.124 478 D HN 0.631 nan 8.370 nan 0.000 0.467 479 D N 2.290 122.689 120.400 -0.003 0.000 3.133 479 D HA -0.164 4.476 4.640 -0.000 0.000 0.239 479 D C -0.869 175.379 176.300 -0.086 0.000 1.136 479 D CA 0.427 54.420 54.000 -0.011 0.000 0.898 479 D CB -0.526 40.290 40.800 0.026 0.000 0.959 479 D HN 0.453 nan 8.370 nan 0.000 0.415 480 A N 1.907 124.588 122.820 -0.231 0.000 2.444 480 A HA 0.438 4.758 4.320 -0.000 0.000 0.273 480 A C 1.226 178.605 177.584 -0.343 0.000 1.136 480 A CA 0.397 52.123 52.037 -0.518 0.000 0.799 480 A CB 0.416 18.654 19.000 -1.270 0.000 1.081 480 A HN 0.374 nan 8.150 nan 0.000 0.509 481 T N 0.263 114.694 114.554 -0.205 0.000 2.771 481 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 481 T C 1.148 175.870 174.700 0.037 0.000 1.005 481 T CA -0.072 62.011 62.100 -0.028 0.000 0.944 481 T CB 0.235 69.148 68.868 0.075 0.000 1.147 481 T HN 0.601 nan 8.240 nan 0.000 0.534 482 H N 0.048 119.257 119.070 0.232 0.000 2.353 482 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 482 H C 2.592 178.086 175.328 0.277 0.000 1.090 482 H CA 1.789 58.039 56.048 0.338 0.000 1.327 482 H CB -0.756 29.192 29.762 0.311 0.000 1.383 482 H HN 0.776 nan 8.280 nan 0.000 0.508 483 A N 0.354 123.364 122.820 0.317 0.000 1.908 483 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 483 A C 2.864 180.488 177.584 0.066 0.000 1.181 483 A CA 1.632 53.829 52.037 0.267 0.000 0.627 483 A CB -1.363 17.828 19.000 0.319 0.000 0.818 483 A HN 0.565 nan 8.150 nan 0.000 0.445 484 C N -1.775 117.338 119.300 -0.311 0.000 2.436 484 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 484 C C 2.452 177.269 174.990 -0.289 0.000 1.241 484 C CA 1.157 59.559 59.018 -1.027 0.000 1.721 484 C CB -1.694 25.467 27.740 -0.965 0.000 2.043 484 C HN 0.755 nan 8.230 nan 0.000 0.472 485 W N 0.401 121.656 121.300 -0.075 0.000 2.338 485 W HA -0.093 4.567 4.660 -0.000 0.000 0.304 485 W C 2.927 179.507 176.519 0.101 0.000 1.212 485 W CA 1.301 58.596 57.345 -0.083 0.000 1.264 485 W CB -0.372 28.760 29.460 -0.547 0.000 1.142 485 W HN 0.283 nan 8.180 nan 0.000 0.512 486 R N -0.897 119.877 120.500 0.457 0.000 2.081 486 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 486 R C 2.119 178.626 176.300 0.345 0.000 1.131 486 R CA 1.874 58.245 56.100 0.452 0.000 0.960 486 R CB -0.940 29.605 30.300 0.408 0.000 0.856 486 R HN 0.263 nan 8.270 nan 0.000 0.436 487 Y N 0.250 120.657 120.300 0.177 0.000 2.128 487 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 487 Y C 1.777 177.793 175.900 0.193 0.000 1.154 487 Y CA 1.742 59.958 58.100 0.193 0.000 1.149 487 Y CB -0.327 38.150 38.460 0.029 0.000 0.976 487 Y HN -0.058 nan 8.280 nan 0.000 0.505 488 F N 0.538 120.702 119.950 0.355 0.000 2.095 488 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 488 F C 2.403 178.316 175.800 0.188 0.000 1.104 488 F CA 2.086 60.255 58.000 0.282 0.000 1.232 488 F CB -0.969 38.173 39.000 0.236 0.000 0.987 488 F HN 0.157 nan 8.300 nan 0.000 0.475 489 D N -0.443 120.186 120.400 0.382 0.000 2.104 489 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 489 D C 2.047 178.393 176.300 0.077 0.000 0.994 489 D CA 2.100 56.256 54.000 0.260 0.000 0.830 489 D CB -0.332 40.666 40.800 0.330 0.000 0.959 489 D HN 0.202 nan 8.370 nan 0.000 0.452 490 T N -1.541 112.978 114.554 -0.058 0.000 2.812 490 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 490 T C 1.434 175.791 174.700 -0.572 0.000 1.042 490 T CA 1.262 63.116 62.100 -0.410 0.000 1.140 490 T CB -0.377 68.054 68.868 -0.728 0.000 0.870 490 T HN 0.288 nan 8.240 nan 0.000 0.445 491 Y N -0.558 119.620 120.300 -0.204 0.000 2.483 491 Y HA 0.415 4.965 4.550 -0.000 0.000 0.258 491 Y C 1.148 177.012 175.900 -0.061 0.000 1.083 491 Y CA -0.184 57.778 58.100 -0.231 0.000 1.283 491 Y CB 0.776 38.885 38.460 -0.585 0.000 1.178 491 Y HN 0.001 nan 8.280 nan 0.000 0.515 492 L N 0.012 121.337 121.223 0.171 0.000 3.347 492 L HA 0.300 4.640 4.340 -0.000 0.000 0.306 492 L C 1.197 178.237 176.870 0.283 0.000 1.301 492 L CA 0.215 55.220 54.840 0.276 0.000 0.985 492 L CB -0.066 42.253 42.059 0.434 0.000 1.400 492 L HN 0.232 nan 8.230 nan 0.000 0.601 493 R N 1.358 121.974 120.500 0.194 0.000 2.080 493 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 493 R C 1.864 178.276 176.300 0.187 0.000 1.137 493 R CA 2.172 58.378 56.100 0.176 0.000 0.943 493 R CB -0.092 30.275 30.300 0.110 0.000 0.846 493 R HN 0.562 nan 8.270 nan 0.000 0.431 494 N N 1.080 119.887 118.700 0.178 0.000 2.149 494 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 494 N C 1.610 177.244 175.510 0.207 0.000 1.019 494 N CA 1.710 54.900 53.050 0.233 0.000 0.857 494 N CB -0.576 38.016 38.487 0.174 0.000 0.997 494 N HN 0.210 nan 8.380 nan 0.000 0.426 495 A N 0.584 123.512 122.820 0.179 0.000 2.015 495 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 495 A C 2.276 179.938 177.584 0.130 0.000 1.163 495 A CA 0.787 52.915 52.037 0.150 0.000 0.646 495 A CB -0.665 18.443 19.000 0.180 0.000 0.806 495 A HN 0.319 nan 8.150 nan 0.000 0.448 496 L N -0.760 120.557 121.223 0.158 0.000 2.179 496 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 496 L C 1.477 178.386 176.870 0.066 0.000 1.096 496 L CA 0.935 55.845 54.840 0.117 0.000 0.779 496 L CB -0.449 41.696 42.059 0.143 0.000 0.922 496 L HN 0.264 nan 8.230 nan 0.000 0.443 497 D N 0.322 120.754 120.400 0.054 0.000 2.312 497 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 497 D C 1.561 177.720 176.300 -0.236 0.000 0.964 497 D CA 1.128 55.084 54.000 -0.072 0.000 0.877 497 D CB 0.135 40.924 40.800 -0.019 0.000 0.924 497 D HN 0.368 nan 8.370 nan 0.000 0.515 498 G N 0.347 109.070 108.800 -0.128 0.000 2.160 498 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.244 498 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.244 498 G C -0.059 174.731 174.900 -0.183 0.000 1.022 498 G CA -0.099 44.908 45.100 -0.155 0.000 0.741 498 G HN 0.223 nan 8.290 nan 0.000 0.508 499 Y N 0.083 120.385 120.300 0.004 0.000 2.281 499 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 499 Y C -1.409 174.490 175.900 -0.003 0.000 1.304 499 Y CA -2.000 56.100 58.100 0.001 0.000 1.465 499 Y CB 0.190 38.655 38.460 0.009 0.000 1.350 499 Y HN 0.007 nan 8.280 nan 0.000 0.575 500 P HA 0.098 nan 4.420 nan 0.000 0.267 500 P C -1.365 175.983 177.300 0.081 0.000 1.200 500 P CA 0.220 63.376 63.100 0.094 0.000 0.772 500 P CB 0.417 32.158 31.700 0.070 0.000 0.855 501 V N -0.993 118.951 119.914 0.050 0.000 3.012 501 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 501 V C -0.257 175.850 176.094 0.022 0.000 1.166 501 V CA -0.948 61.377 62.300 0.041 0.000 0.974 501 V CB 1.857 33.709 31.823 0.048 0.000 1.040 501 V HN 0.404 nan 8.190 nan 0.000 0.428 502 S N 3.772 119.482 115.700 0.017 0.000 2.430 502 S HA 0.535 5.005 4.470 -0.000 0.000 0.282 502 S C -0.313 174.288 174.600 0.002 0.000 1.186 502 S CA -0.384 57.821 58.200 0.008 0.000 1.060 502 S CB -0.500 62.701 63.200 0.003 0.000 0.966 502 S HN 0.531 nan 8.310 nan 0.000 0.501 503 I N 4.853 125.426 120.570 0.005 0.000 2.339 503 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 503 I C 0.205 176.338 176.117 0.027 0.000 0.994 503 I CA -0.888 60.413 61.300 0.003 0.000 1.191 503 I CB 1.495 39.495 38.000 -0.001 0.000 1.343 503 I HN 0.545 nan 8.210 nan 0.000 0.458 504 D N 6.901 127.316 120.400 0.025 0.000 2.256 504 D HA 0.444 5.083 4.640 -0.000 0.000 0.250 504 D C 0.088 176.546 176.300 0.263 0.000 1.093 504 D CA -0.128 53.919 54.000 0.079 0.000 0.882 504 D CB 1.321 42.060 40.800 -0.101 0.000 1.185 504 D HN 0.343 nan 8.370 nan 0.000 0.437 505 R N 2.020 122.705 120.500 0.307 0.000 2.807 505 R HA 0.307 4.647 4.340 -0.000 0.000 0.276 505 R C 1.177 177.560 176.300 0.138 0.000 0.979 505 R CA -0.906 55.335 56.100 0.235 0.000 0.928 505 R CB 2.020 32.382 30.300 0.103 0.000 1.191 505 R HN 0.133 nan 8.270 nan 0.000 0.471 506 K N 1.069 121.324 120.400 -0.242 0.000 1.965 506 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 506 K C 1.332 177.636 176.600 -0.494 0.000 1.046 506 K CA 1.621 57.474 56.287 -0.722 0.000 0.944 506 K CB -0.022 31.881 32.500 -0.995 0.000 0.726 506 K HN 0.585 nan 8.250 nan 0.000 0.441 507 H N -0.086 118.942 119.070 -0.069 0.000 2.586 507 H HA 0.232 4.788 4.556 -0.000 0.000 0.273 507 H C 0.338 175.683 175.328 0.028 0.000 0.997 507 H CA 0.022 56.058 56.048 -0.019 0.000 1.177 507 H CB 0.742 30.487 29.762 -0.029 0.000 1.471 507 H HN 0.050 nan 8.280 nan 0.000 0.538 508 K N 0.526 120.987 120.400 0.102 0.000 2.211 508 K HA 0.611 4.931 4.320 -0.000 0.000 0.237 508 K C -0.107 176.553 176.600 0.100 0.000 1.002 508 K CA -0.657 55.694 56.287 0.107 0.000 0.885 508 K CB 1.904 34.465 32.500 0.101 0.000 1.136 508 K HN 0.077 nan 8.250 nan 0.000 0.448 509 A N 0.777 123.648 122.820 0.086 0.000 2.366 509 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 509 A C -0.387 177.240 177.584 0.073 0.000 1.084 509 A CA -0.130 51.951 52.037 0.074 0.000 0.794 509 A CB 0.227 19.261 19.000 0.056 0.000 1.034 509 A HN 0.746 nan 8.150 nan 0.000 0.491 510 A N 0.303 123.161 122.820 0.063 0.000 2.498 510 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 510 A C 0.350 177.958 177.584 0.039 0.000 1.068 510 A CA 0.368 52.435 52.037 0.050 0.000 0.766 510 A CB -0.545 18.474 19.000 0.031 0.000 1.003 510 A HN 1.961 nan 8.150 nan 0.000 0.497 511 V N 0.959 120.894 119.914 0.035 0.000 2.513 511 V HA 0.587 4.707 4.120 -0.000 0.000 0.299 511 V C -0.192 175.912 176.094 0.018 0.000 1.035 511 V CA -0.856 61.459 62.300 0.026 0.000 0.889 511 V CB 1.226 33.065 31.823 0.026 0.000 0.988 511 V HN 0.919 nan 8.190 nan 0.000 0.440 512 Q N 2.749 122.558 119.800 0.015 0.000 2.294 512 Q HA 0.736 5.076 4.340 -0.000 0.000 0.257 512 Q C -1.072 174.935 176.000 0.011 0.000 0.955 512 Q CA -0.238 55.573 55.803 0.013 0.000 0.936 512 Q CB 1.416 30.161 28.738 0.013 0.000 1.188 512 Q HN 0.894 nan 8.270 nan 0.000 0.420 513 I N 2.422 122.998 120.570 0.010 0.000 2.827 513 I HA 0.297 4.467 4.170 -0.000 0.000 0.298 513 I C -1.200 174.919 176.117 0.003 0.000 1.235 513 I CA -0.865 60.436 61.300 0.001 0.000 1.021 513 I CB 1.787 39.781 38.000 -0.009 0.000 1.259 513 I HN 0.479 nan 8.210 nan 0.000 0.427 514 K N 5.444 125.839 120.400 -0.008 0.000 2.436 514 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 514 K C -0.145 176.432 176.600 -0.038 0.000 1.044 514 K CA -0.045 56.233 56.287 -0.015 0.000 1.028 514 K CB 0.605 33.081 32.500 -0.039 0.000 0.919 514 K HN 0.639 nan 8.250 nan 0.000 0.474 515 A N 6.967 129.774 122.820 -0.022 0.000 2.520 515 A HA 0.187 4.507 4.320 -0.000 0.000 0.245 515 A C -2.100 175.435 177.584 -0.082 0.000 1.072 515 A CA -1.024 50.994 52.037 -0.032 0.000 0.761 515 A CB -0.220 18.784 19.000 0.007 0.000 1.004 515 A HN 0.590 nan 8.150 nan 0.000 0.499 516 P HA 0.345 nan 4.420 nan 0.000 0.277 516 P C -2.804 174.363 177.300 -0.222 0.000 1.271 516 P CA -1.944 61.049 63.100 -0.179 0.000 0.795 516 P CB -0.506 31.090 31.700 -0.173 0.000 1.101 517 P HA 0.100 nan 4.420 nan 0.000 0.264 517 P C -0.480 176.745 177.300 -0.126 0.000 1.183 517 P CA 0.796 63.481 63.100 -0.691 0.000 0.763 517 P CB 0.173 30.799 31.700 -1.790 0.000 0.807 518 L N 3.558 124.981 121.223 0.333 0.000 2.346 518 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 518 L C -0.356 176.872 176.870 0.596 0.000 1.007 518 L CA -0.606 54.488 54.840 0.423 0.000 0.818 518 L CB 1.230 43.408 42.059 0.198 0.000 1.284 518 L HN 0.177 nan 8.230 nan 0.000 0.424 519 L N 3.805 125.248 121.223 0.367 0.000 2.346 519 L HA 0.761 5.101 4.340 -0.000 0.000 0.274 519 L C -1.133 175.820 176.870 0.138 0.000 1.007 519 L CA -0.935 54.047 54.840 0.237 0.000 0.818 519 L CB 2.183 44.348 42.059 0.177 0.000 1.284 519 L HN 0.251 nan 8.230 nan 0.000 0.424 520 V N 0.155 120.158 119.914 0.148 0.000 2.760 520 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 520 V C -0.135 176.048 176.094 0.149 0.000 1.077 520 V CA -0.650 61.679 62.300 0.049 0.000 0.910 520 V CB 2.200 33.969 31.823 -0.089 0.000 1.008 520 V HN 0.873 nan 8.190 nan 0.000 0.424 521 T N 0.183 114.786 114.554 0.081 0.000 2.888 521 T HA 0.871 5.221 4.350 -0.000 0.000 0.284 521 T C -0.448 174.300 174.700 0.081 0.000 1.017 521 T CA -0.628 61.541 62.100 0.115 0.000 1.022 521 T CB 1.878 70.796 68.868 0.082 0.000 1.013 521 T HN 0.947 nan 8.240 nan 0.000 0.465 522 S N 0.630 116.409 115.700 0.132 0.000 2.578 522 S HA 0.352 4.822 4.470 -0.000 0.000 0.272 522 S C -0.221 174.461 174.600 0.137 0.000 1.145 522 S CA -0.813 57.480 58.200 0.154 0.000 0.835 522 S CB 1.072 64.491 63.200 0.365 0.000 1.104 522 S HN 0.850 nan 8.310 nan 0.000 0.458 523 N N 0.940 119.709 118.700 0.116 0.000 2.373 523 N HA 0.300 5.040 4.740 -0.000 0.000 0.181 523 N C -0.251 175.304 175.510 0.076 0.000 1.082 523 N CA 0.350 53.454 53.050 0.090 0.000 0.885 523 N CB 0.168 38.702 38.487 0.078 0.000 0.977 523 N HN 0.456 nan 8.380 nan 0.000 0.462 524 I N 0.887 121.515 120.570 0.096 0.000 2.325 524 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 524 I C -0.301 175.775 176.117 -0.069 0.000 1.019 524 I CA -0.530 60.775 61.300 0.009 0.000 1.302 524 I CB 0.893 38.842 38.000 -0.085 0.000 1.401 524 I HN -0.050 nan 8.210 nan 0.000 0.485 525 D N 6.294 126.650 120.400 -0.073 0.000 2.393 525 D HA 0.096 4.736 4.640 -0.000 0.000 0.232 525 D C 1.096 177.286 176.300 -0.183 0.000 1.192 525 D CA -0.284 53.641 54.000 -0.124 0.000 0.882 525 D CB 1.209 41.966 40.800 -0.071 0.000 1.038 525 D HN 0.370 nan 8.370 nan 0.000 0.499 526 V N 2.303 121.992 119.914 -0.374 0.000 2.427 526 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 526 V C 1.886 177.938 176.094 -0.069 0.000 1.051 526 V CA 1.051 63.139 62.300 -0.353 0.000 1.048 526 V CB -0.621 30.733 31.823 -0.782 0.000 0.666 526 V HN 0.436 nan 8.190 nan 0.000 0.456 527 Q N 1.076 120.750 119.800 -0.211 0.000 2.170 527 Q HA -0.041 4.298 4.340 -0.000 0.000 0.203 527 Q C 2.355 178.067 176.000 -0.480 0.000 0.976 527 Q CA 1.938 57.467 55.803 -0.456 0.000 0.858 527 Q CB -0.401 28.128 28.738 -0.348 0.000 0.907 527 Q HN 0.785 nan 8.270 nan 0.000 0.433 528 A N 0.649 123.348 122.820 -0.203 0.000 2.169 528 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 528 A C 0.590 178.160 177.584 -0.023 0.000 1.153 528 A CA 0.158 52.123 52.037 -0.120 0.000 0.756 528 A CB 0.157 19.112 19.000 -0.074 0.000 0.813 528 A HN 0.167 nan 8.150 nan 0.000 0.471 529 E N 0.182 120.430 120.200 0.080 0.000 2.156 529 E HA 0.249 4.599 4.350 -0.000 0.000 0.279 529 E C -0.396 176.292 176.600 0.146 0.000 0.965 529 E CA -0.455 56.016 56.400 0.118 0.000 0.789 529 E CB 1.078 30.871 29.700 0.155 0.000 1.098 529 E HN 0.304 nan 8.360 nan 0.000 0.397 530 D N 2.341 122.752 120.400 0.019 0.000 2.178 530 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 530 D C 1.651 177.855 176.300 -0.160 0.000 0.974 530 D CA 0.991 54.969 54.000 -0.037 0.000 0.841 530 D CB 0.008 40.774 40.800 -0.057 0.000 0.953 530 D HN 0.439 nan 8.370 nan 0.000 0.478 531 R N -0.093 120.265 120.500 -0.236 0.000 2.307 531 R HA -0.023 4.316 4.340 -0.000 0.000 0.199 531 R C 0.535 176.580 176.300 -0.425 0.000 1.000 531 R CA 0.617 56.506 56.100 -0.353 0.000 1.023 531 R CB -0.463 29.571 30.300 -0.443 0.000 0.908 531 R HN 0.274 nan 8.270 nan 0.000 0.473 532 Y N 0.832 121.069 120.300 -0.105 0.000 2.720 532 Y HA 0.132 4.682 4.550 -0.000 0.000 0.277 532 Y C 1.503 177.109 175.900 -0.490 0.000 1.144 532 Y CA -0.914 57.091 58.100 -0.160 0.000 1.221 532 Y CB 0.622 39.007 38.460 -0.125 0.000 1.163 532 Y HN -0.017 nan 8.280 nan 0.000 0.537 533 L N 0.042 120.924 121.223 -0.567 0.000 1.997 533 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 533 L C 1.476 177.855 176.870 -0.818 0.000 1.074 533 L CA 2.241 56.462 54.840 -1.033 0.000 0.763 533 L CB -0.697 40.877 42.059 -0.808 0.000 0.890 533 L HN 0.354 nan 8.230 nan 0.000 0.434 534 Y N -1.092 119.070 120.300 -0.230 0.000 2.632 534 Y HA -0.039 4.511 4.550 -0.000 0.000 0.301 534 Y C 1.967 177.839 175.900 -0.048 0.000 1.172 534 Y CA 0.267 58.307 58.100 -0.100 0.000 1.328 534 Y CB -0.146 38.292 38.460 -0.037 0.000 1.016 534 Y HN 0.247 nan 8.280 nan 0.000 0.529 535 L N -1.884 119.348 121.223 0.015 0.000 2.513 535 L HA -0.006 4.334 4.340 -0.000 0.000 0.222 535 L C 1.801 178.716 176.870 0.075 0.000 1.096 535 L CA 0.290 55.166 54.840 0.060 0.000 0.857 535 L CB -0.396 41.678 42.059 0.026 0.000 1.026 535 L HN 0.357 nan 8.230 nan 0.000 0.469 536 H N 0.200 119.257 119.070 -0.022 0.000 2.319 536 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 536 H C 2.511 177.818 175.328 -0.035 0.000 1.097 536 H CA 1.555 57.569 56.048 -0.057 0.000 1.285 536 H CB 0.119 29.840 29.762 -0.068 0.000 1.368 536 H HN 0.400 nan 8.280 nan 0.000 0.495 537 S N 1.176 116.954 115.700 0.129 0.000 2.406 537 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 537 S C 1.823 176.462 174.600 0.066 0.000 1.020 537 S CA 0.988 59.237 58.200 0.082 0.000 0.965 537 S CB -0.155 63.096 63.200 0.086 0.000 0.798 537 S HN 0.537 nan 8.310 nan 0.000 0.488 538 R N 0.705 121.252 120.500 0.078 0.000 2.334 538 R HA 0.394 4.734 4.340 -0.000 0.000 0.216 538 R C -0.615 175.728 176.300 0.070 0.000 0.905 538 R CA -0.063 56.082 56.100 0.075 0.000 1.064 538 R CB -0.011 30.346 30.300 0.095 0.000 1.046 538 R HN 0.267 nan 8.270 nan 0.000 0.508 539 V N 2.006 121.948 119.914 0.047 0.000 2.443 539 V HA 0.200 4.320 4.120 -0.000 0.000 0.293 539 V C -0.576 175.496 176.094 -0.036 0.000 1.021 539 V CA -0.753 61.562 62.300 0.025 0.000 0.848 539 V CB 1.651 33.476 31.823 0.003 0.000 0.998 539 V HN 0.173 nan 8.190 nan 0.000 0.424 540 Q N 2.357 122.133 119.800 -0.040 0.000 2.294 540 Q HA 0.460 4.800 4.340 -0.000 0.000 0.257 540 Q C -0.252 175.599 176.000 -0.248 0.000 0.955 540 Q CA -0.099 55.614 55.803 -0.150 0.000 0.936 540 Q CB 1.473 30.144 28.738 -0.112 0.000 1.188 540 Q HN 0.747 nan 8.270 nan 0.000 0.420 541 T N 3.405 117.740 114.554 -0.365 0.000 2.771 541 T HA 0.459 4.809 4.350 -0.000 0.000 0.281 541 T C -0.823 173.534 174.700 -0.571 0.000 0.982 541 T CA -0.364 61.521 62.100 -0.359 0.000 0.978 541 T CB 0.317 69.032 68.868 -0.254 0.000 0.930 541 T HN 0.262 nan 8.240 nan 0.000 0.447 542 F N 2.308 121.999 119.950 -0.431 0.000 2.402 542 F HA 0.470 4.997 4.527 -0.000 0.000 0.355 542 F C 0.907 176.525 175.800 -0.304 0.000 1.123 542 F CA -1.073 56.724 58.000 -0.338 0.000 1.021 542 F CB 1.186 39.899 39.000 -0.479 0.000 1.160 542 F HN 0.211 nan 8.300 nan 0.000 0.451 543 R N 3.178 123.704 120.500 0.042 0.000 2.216 543 R HA 0.346 4.686 4.340 -0.000 0.000 0.332 543 R C -1.341 175.137 176.300 0.296 0.000 1.056 543 R CA -0.356 55.784 56.100 0.068 0.000 0.901 543 R CB 0.441 30.760 30.300 0.032 0.000 1.039 543 R HN 0.326 nan 8.270 nan 0.000 0.456 544 F N 3.009 122.995 119.950 0.059 0.000 2.334 544 F HA 0.239 4.766 4.527 -0.000 0.000 0.367 544 F C 1.085 176.859 175.800 -0.043 0.000 1.115 544 F CA -0.896 57.095 58.000 -0.015 0.000 1.116 544 F CB 1.193 40.207 39.000 0.023 0.000 1.230 544 F HN 0.513 nan 8.300 nan 0.000 0.484 545 E N 0.822 121.064 120.200 0.070 0.000 2.251 545 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 545 E C 0.315 176.873 176.600 -0.069 0.000 0.964 545 E CA 0.360 56.758 56.400 -0.003 0.000 0.868 545 E CB 0.281 29.961 29.700 -0.033 0.000 0.828 545 E HN 0.444 nan 8.360 nan 0.000 0.481 546 Q N 2.511 122.194 119.800 -0.196 0.000 2.288 546 Q HA 0.246 4.586 4.340 -0.000 0.000 0.258 546 Q C -2.161 173.788 176.000 -0.085 0.000 0.957 546 Q CA -2.284 53.355 55.803 -0.274 0.000 0.919 546 Q CB 0.521 28.802 28.738 -0.761 0.000 1.185 546 Q HN 0.061 nan 8.270 nan 0.000 0.408 547 P HA 0.048 nan 4.420 nan 0.000 0.271 547 P C -0.121 177.290 177.300 0.186 0.000 1.218 547 P CA -0.038 63.118 63.100 0.094 0.000 0.780 547 P CB 0.963 32.709 31.700 0.076 0.000 0.901 548 C N 0.152 119.530 119.300 0.131 0.000 2.726 548 C HA 0.287 4.747 4.460 -0.000 0.000 0.380 548 C C 1.331 176.389 174.990 0.114 0.000 1.691 548 C CA 0.914 59.993 59.018 0.101 0.000 2.388 548 C CB -0.190 27.563 27.740 0.023 0.000 2.227 548 C HN 0.626 nan 8.230 nan 0.000 0.647 557 F N 2.131 121.987 119.950 -0.156 0.000 2.504 557 F HA 0.454 4.981 4.527 -0.000 0.000 0.369 557 F C 0.754 176.413 175.800 -0.235 0.000 1.082 557 F CA 0.303 58.184 58.000 -0.199 0.000 1.216 557 F CB 0.280 39.168 39.000 -0.186 0.000 1.108 557 F HN 0.013 nan 8.300 nan 0.000 0.554 558 N N 4.310 122.943 118.700 -0.112 0.000 2.793 558 N HA 0.207 4.947 4.740 -0.000 0.000 0.251 558 N C -1.584 173.830 175.510 -0.160 0.000 1.308 558 N CA -0.295 52.672 53.050 -0.139 0.000 0.781 558 N CB 0.412 38.832 38.487 -0.111 0.000 1.439 558 N HN 0.277 nan 8.380 nan 0.000 0.562 559 I N 2.484 122.934 120.570 -0.200 0.000 2.452 559 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 559 I C 1.355 177.414 176.117 -0.097 0.000 1.079 559 I CA -0.165 61.002 61.300 -0.222 0.000 1.387 559 I CB 0.236 38.035 38.000 -0.336 0.000 1.404 559 I HN 0.554 nan 8.210 nan 0.000 0.522 560 T N 1.156 115.664 114.554 -0.078 0.000 2.852 560 T HA 0.238 4.588 4.350 -0.000 0.000 0.281 560 T C 0.862 175.664 174.700 0.171 0.000 0.993 560 T CA -0.551 61.567 62.100 0.030 0.000 0.933 560 T CB 1.521 70.398 68.868 0.015 0.000 1.187 560 T HN 0.450 nan 8.240 nan 0.000 0.559 561 D N 0.542 121.103 120.400 0.269 0.000 2.097 561 D HA 0.001 4.641 4.640 -0.000 0.000 0.195 561 D C 2.384 178.877 176.300 0.322 0.000 0.989 561 D CA 1.749 56.022 54.000 0.454 0.000 0.827 561 D CB -0.908 40.178 40.800 0.476 0.000 0.966 561 D HN 0.716 nan 8.370 nan 0.000 0.456 562 A N 0.916 123.859 122.820 0.204 0.000 1.978 562 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 562 A C 1.721 179.368 177.584 0.105 0.000 1.170 562 A CA 1.873 54.004 52.037 0.155 0.000 0.636 562 A CB -0.474 18.588 19.000 0.103 0.000 0.810 562 A HN 0.072 nan 8.150 nan 0.000 0.448 563 D N -1.187 119.224 120.400 0.018 0.000 2.117 563 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 563 D C 1.611 177.855 176.300 -0.093 0.000 0.987 563 D CA 1.172 55.114 54.000 -0.096 0.000 0.829 563 D CB -0.389 40.242 40.800 -0.281 0.000 0.961 563 D HN 0.765 nan 8.370 nan 0.000 0.460 564 W N 1.439 122.699 121.300 -0.067 0.000 2.388 564 W HA -0.019 4.641 4.660 -0.000 0.000 0.294 564 W C 2.439 178.878 176.519 -0.133 0.000 1.212 564 W CA 0.431 57.635 57.345 -0.234 0.000 1.271 564 W CB -0.062 28.926 29.460 -0.787 0.000 1.126 564 W HN -0.080 nan 8.180 nan 0.000 0.535 565 K N 0.422 120.872 120.400 0.083 0.000 2.009 565 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 565 K C 2.359 179.158 176.600 0.332 0.000 1.049 565 K CA 1.919 58.386 56.287 0.300 0.000 0.929 565 K CB -0.644 32.051 32.500 0.324 0.000 0.714 565 K HN 0.029 nan 8.250 nan 0.000 0.440 566 S N -0.024 115.839 115.700 0.272 0.000 2.370 566 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 566 S C 1.815 176.602 174.600 0.311 0.000 1.033 566 S CA 1.451 59.820 58.200 0.282 0.000 1.011 566 S CB -0.546 62.829 63.200 0.292 0.000 0.852 566 S HN 0.460 nan 8.310 nan 0.000 0.457 567 F N 0.935 121.004 119.950 0.197 0.000 2.069 567 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 567 F C 1.691 177.521 175.800 0.050 0.000 1.113 567 F CA 1.905 59.971 58.000 0.110 0.000 1.214 567 F CB -0.586 38.450 39.000 0.059 0.000 0.978 567 F HN 0.289 nan 8.300 nan 0.000 0.474 568 F N -0.472 119.707 119.950 0.381 0.000 2.163 568 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 568 F C 2.336 178.341 175.800 0.342 0.000 1.094 568 F CA 1.294 59.514 58.000 0.367 0.000 1.290 568 F CB -1.036 38.305 39.000 0.569 0.000 1.017 568 F HN -0.217 nan 8.300 nan 0.000 0.483 569 V N -0.064 120.095 119.914 0.408 0.000 2.287 569 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 569 V C 2.679 178.826 176.094 0.087 0.000 1.053 569 V CA 1.702 64.125 62.300 0.206 0.000 1.027 569 V CB -0.469 31.427 31.823 0.122 0.000 0.646 569 V HN 0.195 nan 8.190 nan 0.000 0.447 570 R N -0.172 120.297 120.500 -0.052 0.000 2.083 570 R HA -0.017 4.323 4.340 -0.000 0.000 0.237 570 R C 1.644 177.782 176.300 -0.269 0.000 1.137 570 R CA 1.433 57.375 56.100 -0.262 0.000 0.951 570 R CB -0.593 29.308 30.300 -0.666 0.000 0.851 570 R HN 0.462 nan 8.270 nan 0.000 0.434 571 L N -0.350 120.692 121.223 -0.302 0.000 2.928 571 L HA 0.118 4.458 4.340 -0.000 0.000 0.246 571 L C 1.629 178.440 176.870 -0.097 0.000 1.239 571 L CA -0.489 54.153 54.840 -0.330 0.000 1.035 571 L CB -0.049 41.605 42.059 -0.674 0.000 1.360 571 L HN 0.240 nan 8.230 nan 0.000 0.529 572 W N 1.586 122.821 121.300 -0.108 0.000 2.332 572 W HA -0.173 4.487 4.660 -0.000 0.000 0.321 572 W C 1.799 178.311 176.519 -0.013 0.000 1.219 572 W CA 2.139 59.485 57.345 0.002 0.000 1.277 572 W CB -0.089 29.388 29.460 0.030 0.000 1.161 572 W HN 0.358 nan 8.180 nan 0.000 0.476 573 G N 0.261 109.149 108.800 0.148 0.000 2.421 573 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 573 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 573 G C 1.665 176.530 174.900 -0.059 0.000 1.171 573 G CA 0.806 45.928 45.100 0.037 0.000 0.775 573 G HN 0.220 nan 8.290 nan 0.000 0.543 574 R N -0.372 120.079 120.500 -0.082 0.000 2.237 574 R HA 0.177 4.517 4.340 -0.000 0.000 0.219 574 R C 1.623 177.843 176.300 -0.133 0.000 1.080 574 R CA 0.338 56.371 56.100 -0.112 0.000 0.995 574 R CB -0.162 30.050 30.300 -0.147 0.000 0.875 574 R HN 0.354 nan 8.270 nan 0.000 0.462 575 L N 0.431 121.556 121.223 -0.162 0.000 2.700 575 L HA 0.092 4.432 4.340 -0.000 0.000 0.234 575 L C -0.190 176.579 176.870 -0.168 0.000 1.156 575 L CA -0.187 54.559 54.840 -0.157 0.000 0.946 575 L CB 0.170 42.133 42.059 -0.158 0.000 1.216 575 L HN 0.150 nan 8.230 nan 0.000 0.493 576 D N 1.635 121.935 120.400 -0.167 0.000 3.400 576 D HA -0.203 4.437 4.640 -0.000 0.000 0.226 576 D C 0.006 176.162 176.300 -0.241 0.000 1.152 576 D CA 0.747 54.653 54.000 -0.155 0.000 1.008 576 D CB -0.345 40.400 40.800 -0.092 0.000 0.866 576 D HN 0.277 nan 8.370 nan 0.000 0.402 577 L N 4.831 125.817 121.223 -0.395 0.000 3.358 577 L HA 0.243 4.583 4.340 -0.000 0.000 0.301 577 L C 1.243 177.988 176.870 -0.209 0.000 1.276 577 L CA -0.588 53.931 54.840 -0.536 0.000 1.028 577 L CB -0.064 41.182 42.059 -1.354 0.000 1.421 577 L HN 0.462 nan 8.230 nan 0.000 0.604 578 I N 0.000 120.540 120.570 -0.049 0.000 2.984 578 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 578 I CA 0.000 61.355 61.300 0.092 0.000 1.566 578 I CB 0.000 38.029 38.000 0.048 0.000 1.214 578 I HN 0.000 nan 8.210 nan 0.000 0.494