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 1f1j_1_B DATA FIRST_RESID 357 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRSKTLLE KPKLFFIQAC RGTELDDGIQ XXXXXXXXXX DATA SEQUENCE XXXXXKIPVE ADFLFAYSTV PGYYSWRSPG RGSWFVQALC SILEEHGKDL DATA SEQUENCE EIMQILTRVN DRVARHFESQ SDDPHFHEKK QIPCVVSMLT KELYFS 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.293 174.700 -0.678 0.000 1.109 357 T CA 0.000 61.765 62.100 -0.559 0.000 1.349 357 T CB 0.000 68.708 68.868 -0.266 0.000 0.612 358 Y N 0.283 120.573 120.300 -0.017 0.000 2.481 358 Y HA 0.533 5.083 4.550 -0.000 0.000 0.247 358 Y C 0.849 176.722 175.900 -0.046 0.000 1.151 358 Y CA -0.697 57.381 58.100 -0.036 0.000 1.238 358 Y CB 0.328 38.781 38.460 -0.011 0.000 1.179 358 Y HN 0.378 nan 8.280 nan 0.000 0.524 359 Q N -0.962 118.872 119.800 0.056 0.000 2.248 359 Q HA 0.371 4.711 4.340 -0.000 0.000 0.263 359 Q C -1.368 174.660 176.000 0.048 0.000 1.007 359 Q CA -0.786 55.074 55.803 0.096 0.000 0.877 359 Q CB 1.259 30.104 28.738 0.179 0.000 1.315 359 Q HN 0.137 nan 8.270 nan 0.000 0.454 360 Y N 1.072 121.431 120.300 0.098 0.000 2.377 360 Y HA 0.097 4.646 4.550 -0.000 0.000 0.330 360 Y C 0.388 176.358 175.900 0.117 0.000 1.108 360 Y CA -0.351 57.801 58.100 0.087 0.000 1.308 360 Y CB 0.536 39.027 38.460 0.052 0.000 1.216 360 Y HN 0.567 nan 8.280 nan 0.000 0.518 361 N N 3.747 122.649 118.700 0.337 0.000 2.416 361 N HA -0.024 4.716 4.740 -0.000 0.000 0.271 361 N C 0.084 175.840 175.510 0.410 0.000 1.245 361 N CA 0.266 53.498 53.050 0.303 0.000 0.940 361 N CB 0.350 39.014 38.487 0.295 0.000 1.175 361 N HN 0.512 nan 8.380 nan 0.000 0.483 362 M N 1.502 121.275 119.600 0.288 0.000 2.453 362 M HA 0.083 4.563 4.480 -0.000 0.000 0.239 362 M C 0.300 176.769 176.300 0.283 0.000 1.151 362 M CA 0.034 55.509 55.300 0.292 0.000 0.989 362 M CB -1.368 31.341 32.600 0.181 0.000 1.548 362 M HN 0.461 nan 8.290 nan 0.000 0.479 363 N N 1.114 119.924 118.700 0.184 0.000 3.124 363 N HA 0.231 4.971 4.740 -0.000 0.000 0.284 363 N C -1.540 173.836 175.510 -0.222 0.000 1.209 363 N CA 0.174 53.215 53.050 -0.015 0.000 1.149 363 N CB -0.088 38.338 38.487 -0.102 0.000 1.434 363 N HN -0.084 nan 8.380 nan 0.000 0.529 364 F N -0.897 119.067 119.950 0.023 0.000 2.620 364 F HA 0.312 4.839 4.527 -0.000 0.000 0.320 364 F C 1.637 177.446 175.800 0.014 0.000 1.069 364 F CA -1.001 57.014 58.000 0.025 0.000 0.953 364 F CB 1.275 40.298 39.000 0.037 0.000 1.322 364 F HN 0.149 nan 8.300 nan 0.000 0.479 365 E N 0.783 121.103 120.200 0.199 0.000 2.097 365 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 365 E C -0.142 176.517 176.600 0.098 0.000 1.000 365 E CA 1.469 57.936 56.400 0.111 0.000 0.804 365 E CB 0.187 29.945 29.700 0.097 0.000 0.740 365 E HN 0.513 nan 8.360 nan 0.000 0.454 366 K N -1.280 119.193 120.400 0.121 0.000 2.512 366 K HA 0.147 4.466 4.320 -0.000 0.000 0.263 366 K C 0.454 177.072 176.600 0.029 0.000 0.966 366 K CA -0.674 55.646 56.287 0.056 0.000 0.851 366 K CB 1.287 33.813 32.500 0.044 0.000 1.395 366 K HN -0.044 nan 8.250 nan 0.000 0.440 367 L N 0.888 122.065 121.223 -0.076 0.000 2.017 367 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 367 L C 0.645 177.435 176.870 -0.133 0.000 1.073 367 L CA 2.930 57.647 54.840 -0.206 0.000 0.745 367 L CB -0.694 41.034 42.059 -0.552 0.000 0.894 367 L HN 1.154 nan 8.230 nan 0.000 0.432 368 G N -1.617 107.168 108.800 -0.026 0.000 2.369 368 G HA2 0.113 4.072 3.960 -0.000 0.000 0.307 368 G HA3 0.113 4.072 3.960 -0.000 0.000 0.307 368 G C -1.584 173.521 174.900 0.341 0.000 1.327 368 G CA -0.395 44.823 45.100 0.196 0.000 0.963 368 G HN 0.229 nan 8.290 nan 0.000 0.590 369 K N -1.042 119.579 120.400 0.368 0.000 2.295 369 K HA 0.610 4.930 4.320 -0.000 0.000 0.270 369 K C -0.217 176.372 176.600 -0.018 0.000 1.011 369 K CA -0.124 56.331 56.287 0.281 0.000 0.953 369 K CB 1.027 33.810 32.500 0.471 0.000 0.956 369 K HN 1.348 nan 8.250 nan 0.000 0.477 370 C N 7.129 126.359 119.300 -0.117 0.000 3.123 370 C HA 0.480 4.940 4.460 -0.000 0.000 0.284 370 C C -0.705 174.112 174.990 -0.289 0.000 1.076 370 C CA -0.910 57.841 59.018 -0.444 0.000 1.416 370 C CB -1.287 26.167 27.740 -0.477 0.000 1.841 370 C HN 0.811 nan 8.230 nan 0.000 0.501 371 I N 5.036 125.447 120.570 -0.263 0.000 2.529 371 I HA 0.334 4.503 4.170 -0.000 0.000 0.284 371 I C 0.069 176.128 176.117 -0.098 0.000 1.082 371 I CA 0.464 61.754 61.300 -0.017 0.000 1.406 371 I CB 0.877 38.964 38.000 0.145 0.000 1.405 371 I HN 0.472 nan 8.210 nan 0.000 0.548 372 I N 7.369 127.943 120.570 0.006 0.000 2.410 372 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 372 I C -0.346 175.822 176.117 0.086 0.000 1.009 372 I CA -0.444 60.832 61.300 -0.039 0.000 1.111 372 I CB 1.582 39.524 38.000 -0.095 0.000 1.262 372 I HN 0.376 nan 8.210 nan 0.000 0.443 373 I N 5.428 126.039 120.570 0.068 0.000 2.307 373 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 373 I C -0.153 176.001 176.117 0.062 0.000 1.021 373 I CA -0.318 61.038 61.300 0.093 0.000 1.224 373 I CB 0.993 39.038 38.000 0.075 0.000 1.376 373 I HN 0.524 nan 8.210 nan 0.000 0.470 374 N N 6.210 124.939 118.700 0.049 0.000 2.609 374 N HA 0.221 4.961 4.740 -0.000 0.000 0.234 374 N C -1.029 174.472 175.510 -0.014 0.000 1.001 374 N CA -0.433 52.627 53.050 0.017 0.000 0.926 374 N CB 0.492 38.979 38.487 0.000 0.000 1.130 374 N HN 0.364 nan 8.380 nan 0.000 0.510 375 N N 2.543 121.233 118.700 -0.016 0.000 2.437 375 N HA 0.158 4.898 4.740 -0.000 0.000 0.259 375 N C 0.400 175.816 175.510 -0.157 0.000 0.983 375 N CA -0.181 52.785 53.050 -0.140 0.000 0.937 375 N CB 1.895 40.328 38.487 -0.091 0.000 1.122 375 N HN 0.633 nan 8.380 nan 0.000 0.499 376 K N 1.612 121.858 120.400 -0.257 0.000 2.424 376 K HA 0.225 4.545 4.320 -0.000 0.000 0.198 376 K C -0.438 176.079 176.600 -0.138 0.000 1.190 376 K CA 0.224 56.447 56.287 -0.106 0.000 0.935 376 K CB 0.522 32.988 32.500 -0.056 0.000 1.087 376 K HN 0.312 nan 8.250 nan 0.000 0.524 377 N N 0.775 119.250 118.700 -0.374 0.000 2.392 377 N HA 0.264 5.004 4.740 -0.000 0.000 0.283 377 N C -1.417 173.783 175.510 -0.516 0.000 1.003 377 N CA -0.260 52.647 53.050 -0.238 0.000 0.892 377 N CB 1.314 39.730 38.487 -0.120 0.000 1.193 377 N HN -0.062 nan 8.380 nan 0.000 0.487 378 F N -0.189 119.785 119.950 0.040 0.000 2.561 378 F HA 0.303 4.830 4.527 -0.000 0.000 0.321 378 F C 0.688 176.512 175.800 0.040 0.000 1.065 378 F CA -1.009 57.025 58.000 0.056 0.000 0.934 378 F CB 1.031 40.073 39.000 0.071 0.000 1.215 378 F HN 0.165 nan 8.300 nan 0.000 0.471 379 D N 1.393 121.920 120.400 0.212 0.000 2.423 379 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 379 D C 1.165 177.537 176.300 0.121 0.000 1.142 379 D CA 0.106 54.183 54.000 0.130 0.000 0.884 379 D CB 0.992 41.856 40.800 0.107 0.000 1.199 379 D HN 0.530 nan 8.370 nan 0.000 0.438 380 K N 1.442 121.888 120.400 0.077 0.000 2.044 380 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 380 K C 1.757 178.383 176.600 0.043 0.000 1.049 380 K CA 1.579 57.897 56.287 0.052 0.000 0.927 380 K CB -0.199 32.322 32.500 0.035 0.000 0.713 380 K HN 0.418 nan 8.250 nan 0.000 0.443 381 V N -0.292 119.652 119.914 0.050 0.000 2.982 381 V HA -0.175 3.944 4.120 -0.000 0.000 0.265 381 V C 1.985 178.115 176.094 0.059 0.000 1.122 381 V CA 2.194 64.522 62.300 0.046 0.000 1.143 381 V CB -1.524 30.327 31.823 0.046 0.000 0.726 381 V HN 0.474 nan 8.190 nan 0.000 0.507 382 T N -3.189 111.414 114.554 0.082 0.000 3.067 382 T HA 0.336 4.686 4.350 -0.000 0.000 0.261 382 T C 1.828 176.535 174.700 0.011 0.000 1.110 382 T CA 0.974 63.143 62.100 0.115 0.000 1.113 382 T CB 0.059 69.046 68.868 0.199 0.000 0.917 382 T HN 1.590 nan 8.240 nan 0.000 0.499 383 G N 1.322 110.101 108.800 -0.034 0.000 2.162 383 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 383 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 383 G C 0.053 174.821 174.900 -0.220 0.000 0.976 383 G CA 0.300 45.343 45.100 -0.093 0.000 0.655 383 G HN 0.477 nan 8.290 nan 0.000 0.533 384 M N 0.873 120.300 119.600 -0.289 0.000 2.277 384 M HA 0.592 5.072 4.480 -0.000 0.000 0.350 384 M C 0.968 177.133 176.300 -0.225 0.000 1.180 384 M CA -0.435 54.533 55.300 -0.553 0.000 1.103 384 M CB 0.883 32.922 32.600 -0.934 0.000 1.577 384 M HN 0.293 nan 8.290 nan 0.000 0.459 385 G N 1.286 109.975 108.800 -0.185 0.000 2.552 385 G HA2 0.570 4.530 3.960 -0.000 0.000 0.324 385 G HA3 0.570 4.530 3.960 -0.000 0.000 0.324 385 G C -0.772 174.277 174.900 0.247 0.000 1.217 385 G CA -0.658 44.468 45.100 0.044 0.000 0.989 385 G HN 0.513 nan 8.290 nan 0.000 0.490 386 V N 0.548 120.575 119.914 0.188 0.000 2.617 386 V HA 0.034 4.153 4.120 -0.000 0.000 0.304 386 V C 0.784 176.956 176.094 0.129 0.000 1.040 386 V CA 0.432 62.843 62.300 0.184 0.000 1.149 386 V CB 0.542 32.419 31.823 0.091 0.000 0.914 386 V HN 0.607 nan 8.190 nan 0.000 0.487 387 R N 4.198 124.769 120.500 0.119 0.000 3.235 387 R HA 0.215 4.555 4.340 -0.000 0.000 0.232 387 R C -0.161 176.146 176.300 0.013 0.000 1.475 387 R CA -0.443 55.662 56.100 0.008 0.000 1.405 387 R CB -0.250 30.014 30.300 -0.059 0.000 1.266 387 R HN 0.647 nan 8.270 nan 0.000 0.650 388 N N 0.905 119.616 118.700 0.018 0.000 2.412 388 N HA 0.002 4.742 4.740 -0.000 0.000 0.254 388 N C 1.322 176.849 175.510 0.028 0.000 1.232 388 N CA 1.214 54.278 53.050 0.024 0.000 0.880 388 N CB 1.258 39.762 38.487 0.027 0.000 1.076 388 N HN 0.773 nan 8.380 nan 0.000 0.458 389 G N 0.583 109.404 108.800 0.036 0.000 2.213 389 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.226 389 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.226 389 G C 1.040 175.965 174.900 0.042 0.000 0.992 389 G CA 0.579 45.709 45.100 0.049 0.000 0.632 389 G HN 0.593 nan 8.290 nan 0.000 0.511 390 T N 0.265 114.835 114.554 0.027 0.000 2.821 390 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 390 T C 2.016 176.729 174.700 0.022 0.000 1.046 390 T CA 2.148 64.261 62.100 0.022 0.000 1.139 390 T CB -0.297 68.578 68.868 0.011 0.000 0.871 390 T HN 0.312 nan 8.240 nan 0.000 0.454 391 D N 1.081 121.492 120.400 0.018 0.000 2.123 391 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 391 D C 2.241 178.560 176.300 0.032 0.000 0.992 391 D CA 1.066 55.076 54.000 0.016 0.000 0.833 391 D CB -0.158 40.648 40.800 0.010 0.000 0.954 391 D HN 0.478 nan 8.370 nan 0.000 0.455 392 K N 0.455 120.878 120.400 0.040 0.000 2.063 392 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 392 K C 1.614 178.245 176.600 0.051 0.000 1.048 392 K CA 1.094 57.411 56.287 0.050 0.000 0.928 392 K CB -0.008 32.526 32.500 0.057 0.000 0.713 392 K HN 0.100 nan 8.250 nan 0.000 0.442 393 D N 0.744 121.172 120.400 0.047 0.000 2.097 393 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 393 D C 1.905 178.221 176.300 0.027 0.000 0.989 393 D CA 1.391 55.414 54.000 0.038 0.000 0.827 393 D CB -0.257 40.566 40.800 0.039 0.000 0.966 393 D HN 0.191 nan 8.370 nan 0.000 0.456 394 A N 0.967 123.804 122.820 0.028 0.000 1.940 394 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 394 A C 2.098 179.742 177.584 0.100 0.000 1.176 394 A CA 1.684 53.739 52.037 0.030 0.000 0.631 394 A CB -0.455 18.552 19.000 0.011 0.000 0.814 394 A HN 0.222 nan 8.150 nan 0.000 0.446 395 E N 0.077 120.347 120.200 0.118 0.000 2.028 395 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 395 E C 2.272 178.968 176.600 0.161 0.000 0.988 395 E CA 1.081 57.615 56.400 0.223 0.000 0.799 395 E CB -0.291 29.497 29.700 0.148 0.000 0.755 395 E HN 0.459 nan 8.360 nan 0.000 0.447 396 A N 1.485 124.345 122.820 0.067 0.000 1.917 396 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 396 A C 2.365 179.944 177.584 -0.008 0.000 1.182 396 A CA 1.437 53.480 52.037 0.011 0.000 0.633 396 A CB -0.761 18.248 19.000 0.015 0.000 0.819 396 A HN 0.314 nan 8.150 nan 0.000 0.448 397 L N -1.674 119.556 121.223 0.013 0.000 2.027 397 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 397 L C 2.547 179.449 176.870 0.052 0.000 1.074 397 L CA 1.669 56.512 54.840 0.004 0.000 0.745 397 L CB -0.670 41.305 42.059 -0.140 0.000 0.898 397 L HN 0.601 nan 8.230 nan 0.000 0.433 398 F N 1.224 121.144 119.950 -0.050 0.000 2.069 398 F HA -0.249 4.277 4.527 -0.000 0.000 0.298 398 F C 2.375 178.185 175.800 0.017 0.000 1.113 398 F CA 1.620 59.600 58.000 -0.033 0.000 1.214 398 F CB -0.571 38.400 39.000 -0.048 0.000 0.978 398 F HN -0.164 nan 8.300 nan 0.000 0.474 399 K N 0.080 119.867 120.400 -1.021 0.000 2.001 399 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 399 K C 2.432 178.772 176.600 -0.433 0.000 1.050 399 K CA 1.905 57.601 56.287 -0.984 0.000 0.934 399 K CB -1.205 30.957 32.500 -0.562 0.000 0.718 399 K HN 0.535 nan 8.250 nan 0.000 0.443 400 C N 0.459 119.622 119.300 -0.227 0.000 2.401 400 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 400 C C 2.376 177.258 174.990 -0.180 0.000 1.233 400 C CA 0.836 59.762 59.018 -0.154 0.000 1.753 400 C CB -1.071 26.623 27.740 -0.076 0.000 2.029 400 C HN 0.378 nan 8.230 nan 0.000 0.478 401 F N 0.566 120.380 119.950 -0.228 0.000 2.456 401 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 401 F C 2.546 178.339 175.800 -0.012 0.000 1.104 401 F CA 1.307 59.217 58.000 -0.150 0.000 1.435 401 F CB -0.606 38.218 39.000 -0.293 0.000 1.078 401 F HN 0.219 nan 8.300 nan 0.000 0.546 402 R N -0.149 120.369 120.500 0.029 0.000 2.062 402 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 402 R C 2.265 178.526 176.300 -0.065 0.000 1.128 402 R CA 1.613 57.714 56.100 0.002 0.000 0.960 402 R CB -0.354 29.889 30.300 -0.095 0.000 0.855 402 R HN 0.082 nan 8.270 nan 0.000 0.432 403 S N 1.083 116.703 115.700 -0.133 0.000 2.400 403 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 403 S C 1.803 176.316 174.600 -0.146 0.000 1.025 403 S CA 1.069 59.187 58.200 -0.136 0.000 0.993 403 S CB -0.155 62.952 63.200 -0.155 0.000 0.808 403 S HN 0.312 nan 8.310 nan 0.000 0.478 404 L N 0.038 121.147 121.223 -0.190 0.000 2.217 404 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 404 L C 1.839 178.530 176.870 -0.298 0.000 1.107 404 L CA 0.910 55.583 54.840 -0.278 0.000 0.783 404 L CB -0.342 41.446 42.059 -0.453 0.000 0.919 404 L HN 0.570 nan 8.230 nan 0.000 0.442 405 G N -1.651 107.019 108.800 -0.216 0.000 2.164 405 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.154 405 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.154 405 G C -0.042 174.710 174.900 -0.246 0.000 1.014 405 G CA -0.748 44.218 45.100 -0.224 0.000 0.683 405 G HN 0.051 nan 8.290 nan 0.000 0.500 406 F N 1.308 121.211 119.950 -0.077 0.000 2.371 406 F HA 0.529 5.056 4.527 -0.000 0.000 0.329 406 F C 0.352 176.157 175.800 0.007 0.000 1.107 406 F CA -0.600 57.382 58.000 -0.031 0.000 1.137 406 F CB 0.931 39.922 39.000 -0.015 0.000 1.214 406 F HN -0.140 nan 8.300 nan 0.000 0.536 407 D N 1.967 122.505 120.400 0.230 0.000 2.468 407 D HA 0.164 4.803 4.640 -0.000 0.000 0.218 407 D C -0.445 175.942 176.300 0.145 0.000 1.155 407 D CA 0.023 54.114 54.000 0.151 0.000 0.924 407 D CB 0.846 41.716 40.800 0.118 0.000 1.029 407 D HN 0.242 nan 8.370 nan 0.000 0.515 408 V N 2.796 122.800 119.914 0.149 0.000 2.530 408 V HA 0.393 4.512 4.120 -0.000 0.000 0.282 408 V C -0.239 175.878 176.094 0.039 0.000 1.048 408 V CA -0.240 62.121 62.300 0.102 0.000 0.997 408 V CB 0.385 32.303 31.823 0.159 0.000 0.987 408 V HN 0.296 nan 8.190 nan 0.000 0.477 409 I N 6.244 126.813 120.570 -0.002 0.000 2.433 409 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 409 I C -0.756 175.288 176.117 -0.123 0.000 1.001 409 I CA -0.934 60.306 61.300 -0.100 0.000 1.119 409 I CB 2.125 40.096 38.000 -0.047 0.000 1.289 409 I HN 0.363 nan 8.210 nan 0.000 0.438 410 V N 6.481 126.244 119.914 -0.253 0.000 2.350 410 V HA 0.353 4.473 4.120 -0.000 0.000 0.285 410 V C -0.728 175.236 176.094 -0.216 0.000 1.014 410 V CA -0.628 61.575 62.300 -0.162 0.000 0.831 410 V CB 0.835 32.552 31.823 -0.176 0.000 1.000 410 V HN 0.414 nan 8.190 nan 0.000 0.433 411 Y N 2.964 123.237 120.300 -0.046 0.000 2.376 411 Y HA 0.534 5.084 4.550 -0.000 0.000 0.325 411 Y C 0.771 176.645 175.900 -0.044 0.000 1.199 411 Y CA -0.683 57.397 58.100 -0.034 0.000 1.206 411 Y CB 1.201 39.656 38.460 -0.007 0.000 1.229 411 Y HN 0.533 nan 8.280 nan 0.000 0.480 412 N N 1.270 120.029 118.700 0.099 0.000 2.260 412 N HA 0.135 4.875 4.740 -0.000 0.000 0.293 412 N C -1.750 173.752 175.510 -0.013 0.000 1.058 412 N CA -0.643 52.416 53.050 0.015 0.000 0.824 412 N CB 1.899 40.371 38.487 -0.026 0.000 1.551 412 N HN 0.647 nan 8.380 nan 0.000 0.475 413 D N 0.402 120.757 120.400 -0.076 0.000 2.735 413 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 413 D C -0.325 175.926 176.300 -0.082 0.000 1.175 413 D CA 0.762 54.675 54.000 -0.144 0.000 0.683 413 D CB -1.397 39.319 40.800 -0.141 0.000 1.008 413 D HN 0.404 nan 8.370 nan 0.000 0.416 414 C N 1.043 120.318 119.300 -0.041 0.000 2.605 414 C HA 0.463 4.923 4.460 -0.000 0.000 0.404 414 C C 1.656 176.649 174.990 0.004 0.000 1.284 414 C CA -0.458 58.560 59.018 -0.001 0.000 2.199 414 C CB 0.717 28.466 27.740 0.016 0.000 2.647 414 C HN 0.582 nan 8.230 nan 0.000 0.604 415 S N 1.452 117.162 115.700 0.017 0.000 2.641 415 S HA 0.124 4.593 4.470 -0.000 0.000 0.261 415 S C 0.905 175.532 174.600 0.045 0.000 1.257 415 S CA -0.488 57.731 58.200 0.033 0.000 0.983 415 S CB 0.124 63.340 63.200 0.027 0.000 0.990 415 S HN 0.807 nan 8.310 nan 0.000 0.572 416 C N 0.174 119.506 119.300 0.053 0.000 2.457 416 C HA 0.189 4.649 4.460 -0.000 0.000 0.278 416 C C 3.150 178.163 174.990 0.038 0.000 1.309 416 C CA 0.745 59.793 59.018 0.050 0.000 1.735 416 C CB -1.971 25.794 27.740 0.042 0.000 1.992 416 C HN 0.959 nan 8.230 nan 0.000 0.493 417 A N 0.588 123.425 122.820 0.029 0.000 1.969 417 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 417 A C 2.053 179.643 177.584 0.010 0.000 1.169 417 A CA 2.071 54.120 52.037 0.020 0.000 0.635 417 A CB -0.395 18.615 19.000 0.016 0.000 0.810 417 A HN 0.512 nan 8.150 nan 0.000 0.445 418 K N 0.093 120.497 120.400 0.007 0.000 1.984 418 K HA -0.023 4.296 4.320 -0.000 0.000 0.209 418 K C 1.954 178.531 176.600 -0.039 0.000 1.046 418 K CA 2.027 58.306 56.287 -0.013 0.000 0.934 418 K CB -0.514 31.984 32.500 -0.003 0.000 0.717 418 K HN 0.465 nan 8.250 nan 0.000 0.438 419 M N 0.502 120.093 119.600 -0.014 0.000 2.144 419 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 419 M C 2.192 178.510 176.300 0.031 0.000 1.067 419 M CA 1.610 56.909 55.300 -0.002 0.000 1.095 419 M CB -0.407 32.224 32.600 0.051 0.000 1.365 419 M HN 0.200 nan 8.290 nan 0.000 0.406 420 Q N 0.156 119.984 119.800 0.045 0.000 2.049 420 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 420 Q C 1.659 177.639 176.000 -0.033 0.000 0.971 420 Q CA 1.718 57.567 55.803 0.075 0.000 0.833 420 Q CB -0.461 28.331 28.738 0.090 0.000 0.896 420 Q HN 0.514 nan 8.270 nan 0.000 0.434 421 D N 0.820 121.191 120.400 -0.048 0.000 2.097 421 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 421 D C 2.047 178.282 176.300 -0.108 0.000 0.989 421 D CA 0.807 54.757 54.000 -0.083 0.000 0.827 421 D CB -0.217 40.555 40.800 -0.046 0.000 0.966 421 D HN 0.183 nan 8.370 nan 0.000 0.456 422 L N -0.142 121.017 121.223 -0.107 0.000 2.042 422 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 422 L C 2.115 178.942 176.870 -0.071 0.000 1.076 422 L CA 1.325 56.077 54.840 -0.147 0.000 0.749 422 L CB -0.258 41.584 42.059 -0.362 0.000 0.893 422 L HN 0.158 nan 8.230 nan 0.000 0.432 423 L N -0.066 121.142 121.223 -0.025 0.000 2.179 423 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 423 L C 2.735 179.468 176.870 -0.229 0.000 1.096 423 L CA 1.088 56.002 54.840 0.123 0.000 0.779 423 L CB -0.436 41.845 42.059 0.371 0.000 0.922 423 L HN 0.310 nan 8.230 nan 0.000 0.443 424 K N 0.740 120.827 120.400 -0.521 0.000 2.057 424 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 424 K C 2.088 178.461 176.600 -0.377 0.000 1.049 424 K CA 1.442 57.265 56.287 -0.773 0.000 0.931 424 K CB 0.128 32.248 32.500 -0.633 0.000 0.714 424 K HN 0.169 nan 8.250 nan 0.000 0.440 425 K N 0.007 120.282 120.400 -0.208 0.000 2.057 425 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 425 K C 2.117 178.691 176.600 -0.044 0.000 1.050 425 K CA 1.174 57.402 56.287 -0.099 0.000 0.935 425 K CB -0.153 32.321 32.500 -0.042 0.000 0.715 425 K HN 0.185 nan 8.250 nan 0.000 0.439 426 A N 1.372 124.204 122.820 0.018 0.000 1.978 426 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 426 A C 2.121 179.779 177.584 0.122 0.000 1.170 426 A CA 2.251 54.388 52.037 0.167 0.000 0.636 426 A CB -0.663 18.553 19.000 0.361 0.000 0.810 426 A HN 0.417 nan 8.150 nan 0.000 0.448 427 S N -0.547 115.002 115.700 -0.252 0.000 2.489 427 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 427 S C 1.290 175.803 174.600 -0.146 0.000 0.995 427 S CA 0.973 58.914 58.200 -0.431 0.000 0.934 427 S CB -0.247 62.353 63.200 -0.999 0.000 0.771 427 S HN 0.685 nan 8.310 nan 0.000 0.522 428 E N 1.055 121.194 120.200 -0.101 0.000 2.478 428 E HA 0.142 4.491 4.350 -0.000 0.000 0.194 428 E C 0.365 176.964 176.600 -0.001 0.000 1.045 428 E CA 0.015 56.386 56.400 -0.049 0.000 0.868 428 E CB 0.195 29.855 29.700 -0.066 0.000 0.885 428 E HN 0.699 nan 8.360 nan 0.000 0.505 429 E N 1.169 121.386 120.200 0.029 0.000 2.405 429 E HA 0.040 4.390 4.350 -0.000 0.000 0.253 429 E C -0.177 176.402 176.600 -0.036 0.000 1.257 429 E CA -0.216 56.168 56.400 -0.026 0.000 0.960 429 E CB 0.513 30.162 29.700 -0.086 0.000 1.077 429 E HN -0.055 nan 8.360 nan 0.000 0.512 430 D N 0.364 120.691 120.400 -0.122 0.000 2.359 430 D HA 0.056 4.695 4.640 -0.000 0.000 0.230 430 D C -0.192 175.993 176.300 -0.191 0.000 1.118 430 D CA -0.127 53.832 54.000 -0.069 0.000 0.844 430 D CB 0.409 41.193 40.800 -0.027 0.000 1.059 430 D HN 0.488 nan 8.370 nan 0.000 0.493 431 H N 2.469 121.561 119.070 0.037 0.000 2.594 431 H HA 0.053 4.608 4.556 -0.000 0.000 0.279 431 H C 1.239 176.586 175.328 0.031 0.000 1.042 431 H CA 0.111 56.181 56.048 0.037 0.000 1.177 431 H CB 0.726 30.500 29.762 0.020 0.000 1.524 431 H HN 0.412 nan 8.280 nan 0.000 0.537 432 T N 2.030 116.663 114.554 0.132 0.000 2.714 432 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 432 T C 1.820 176.665 174.700 0.242 0.000 1.036 432 T CA 1.788 63.984 62.100 0.161 0.000 1.148 432 T CB -0.158 68.788 68.868 0.130 0.000 0.856 432 T HN 0.621 nan 8.240 nan 0.000 0.462 433 N N 1.351 120.166 118.700 0.191 0.000 2.336 433 N HA 0.268 5.008 4.740 -0.000 0.000 0.189 433 N C 0.064 175.719 175.510 0.241 0.000 1.113 433 N CA -0.005 53.196 53.050 0.252 0.000 0.858 433 N CB 0.129 38.700 38.487 0.139 0.000 0.970 433 N HN 0.395 nan 8.380 nan 0.000 0.471 434 A N -0.103 122.764 122.820 0.079 0.000 2.317 434 A HA 0.757 5.077 4.320 -0.000 0.000 0.327 434 A C 0.975 178.264 177.584 -0.491 0.000 1.178 434 A CA -0.332 51.680 52.037 -0.042 0.000 0.817 434 A CB 1.294 20.352 19.000 0.097 0.000 1.189 434 A HN 0.191 nan 8.150 nan 0.000 0.489 435 A N 0.932 123.506 122.820 -0.409 0.000 2.066 435 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 435 A C 1.158 178.537 177.584 -0.340 0.000 1.157 435 A CA 1.577 53.269 52.037 -0.575 0.000 0.670 435 A CB -1.071 17.890 19.000 -0.064 0.000 0.804 435 A HN 2.192 nan 8.150 nan 0.000 0.453 436 C N -5.406 113.811 119.300 -0.139 0.000 3.263 436 C HA 0.790 5.250 4.460 -0.000 0.000 0.369 436 C C -1.211 173.874 174.990 0.159 0.000 1.634 436 C CA -1.121 57.875 59.018 -0.036 0.000 1.143 436 C CB 0.471 28.217 27.740 0.011 0.000 1.910 436 C HN 0.762 nan 8.230 nan 0.000 0.425 437 F N 0.808 120.725 119.950 -0.055 0.000 2.645 437 F HA 0.849 5.376 4.527 0.000 0.000 0.310 437 F C -0.578 175.079 175.800 -0.238 0.000 1.102 437 F CA 0.447 58.380 58.000 -0.112 0.000 0.952 437 F CB 1.785 40.591 39.000 -0.323 0.000 1.326 437 F HN 1.489 nan 8.300 nan 0.000 0.456 438 A N 2.461 124.349 122.820 -1.554 0.000 2.574 438 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 438 A C -1.949 174.729 177.584 -1.510 0.000 1.062 438 A CA -0.585 50.715 52.037 -1.228 0.000 0.686 438 A CB 1.204 19.714 19.000 -0.817 0.000 1.285 438 A HN 1.265 nan 8.150 nan 0.000 0.403 439 C N 2.261 120.971 119.300 -0.982 0.000 2.686 439 C HA 0.809 5.269 4.460 -0.000 0.000 0.318 439 C C -1.477 173.378 174.990 -0.225 0.000 1.160 439 C CA -0.492 58.193 59.018 -0.555 0.000 1.396 439 C CB -0.022 27.519 27.740 -0.331 0.000 1.924 439 C HN 0.712 nan 8.230 nan 0.000 0.471 440 I N 6.388 126.855 120.570 -0.172 0.000 2.439 440 I HA 0.401 4.571 4.170 -0.000 0.000 0.285 440 I C -0.712 175.417 176.117 0.019 0.000 1.021 440 I CA -0.341 60.918 61.300 -0.068 0.000 1.091 440 I CB 1.451 39.274 38.000 -0.295 0.000 1.242 440 I HN 0.456 nan 8.210 nan 0.000 0.439 441 L N 7.213 128.503 121.223 0.111 0.000 2.282 441 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 441 L C -0.714 176.230 176.870 0.124 0.000 1.033 441 L CA -0.547 54.367 54.840 0.124 0.000 0.807 441 L CB 1.203 43.357 42.059 0.159 0.000 1.209 441 L HN 0.425 nan 8.230 nan 0.000 0.423 442 L N 3.458 124.743 121.223 0.103 0.000 2.345 442 L HA 0.666 5.006 4.340 -0.000 0.000 0.274 442 L C -0.146 176.790 176.870 0.110 0.000 0.999 442 L CA 0.031 54.928 54.840 0.095 0.000 0.849 442 L CB 1.595 43.689 42.059 0.059 0.000 1.220 442 L HN 0.699 nan 8.230 nan 0.000 0.422 443 S N 0.203 115.973 115.700 0.117 0.000 2.669 443 S HA 0.437 4.907 4.470 -0.000 0.000 0.266 443 S C -1.317 173.311 174.600 0.047 0.000 1.149 443 S CA -0.723 57.581 58.200 0.173 0.000 0.842 443 S CB 1.100 64.482 63.200 0.302 0.000 1.160 443 S HN 0.569 nan 8.310 nan 0.000 0.487 444 H N 0.071 119.159 119.070 0.031 0.000 2.547 444 H HA 0.638 5.194 4.556 -0.000 0.000 0.362 444 H C 0.612 176.036 175.328 0.161 0.000 1.181 444 H CA 0.830 56.763 56.048 -0.192 0.000 1.376 444 H CB 1.050 30.300 29.762 -0.854 0.000 1.488 444 H HN 0.882 nan 8.280 nan 0.000 0.583 445 G N 0.311 109.305 108.800 0.323 0.000 2.600 445 G HA2 0.476 4.436 3.960 -0.000 0.000 0.293 445 G HA3 0.476 4.436 3.960 -0.000 0.000 0.293 445 G C -1.357 173.687 174.900 0.240 0.000 1.408 445 G CA -0.673 44.632 45.100 0.343 0.000 0.782 445 G HN 0.519 nan 8.290 nan 0.000 0.482 446 E N -0.570 119.709 120.200 0.132 0.000 2.433 446 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 446 E C -1.005 175.584 176.600 -0.017 0.000 0.976 446 E CA -0.875 55.549 56.400 0.041 0.000 0.793 446 E CB 2.661 32.381 29.700 0.035 0.000 1.311 446 E HN 0.519 nan 8.360 nan 0.000 0.460 447 E N 1.138 121.302 120.200 -0.061 0.000 2.820 447 E HA -0.168 4.182 4.350 -0.000 0.000 0.251 447 E C -0.552 175.997 176.600 -0.085 0.000 0.944 447 E CA 0.900 57.246 56.400 -0.090 0.000 0.955 447 E CB -0.240 29.396 29.700 -0.108 0.000 0.904 447 E HN 0.549 nan 8.360 nan 0.000 0.513 448 N N 0.503 119.149 118.700 -0.091 0.000 2.909 448 N HA -0.206 4.533 4.740 -0.000 0.000 0.242 448 N C -1.141 174.336 175.510 -0.053 0.000 0.975 448 N CA 0.659 53.659 53.050 -0.082 0.000 0.921 448 N CB -0.612 37.814 38.487 -0.103 0.000 1.112 448 N HN 0.152 nan 8.380 nan 0.000 0.581 449 V N 0.333 120.227 119.914 -0.034 0.000 2.925 449 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 449 V C -1.041 175.059 176.094 0.010 0.000 1.104 449 V CA -0.921 61.351 62.300 -0.046 0.000 0.954 449 V CB 1.939 33.696 31.823 -0.111 0.000 1.022 449 V HN 0.189 nan 8.190 nan 0.000 0.427 450 I N 2.107 122.689 120.570 0.019 0.000 2.608 450 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 450 I C -1.037 175.145 176.117 0.110 0.000 1.049 450 I CA -1.015 60.361 61.300 0.126 0.000 1.063 450 I CB 1.245 39.339 38.000 0.156 0.000 1.248 450 I HN 0.376 nan 8.210 nan 0.000 0.424 451 Y N 2.562 122.951 120.300 0.148 0.000 2.304 451 Y HA 0.657 5.207 4.550 0.000 0.000 0.328 451 Y C 1.098 177.170 175.900 0.286 0.000 1.123 451 Y CA 0.341 58.562 58.100 0.201 0.000 1.218 451 Y CB 1.432 40.014 38.460 0.203 0.000 1.207 451 Y HN 0.858 nan 8.280 nan 0.000 0.495 452 G N 1.757 110.776 108.800 0.365 0.000 2.557 452 G HA2 0.272 4.232 3.960 -0.000 0.000 0.302 452 G HA3 0.272 4.232 3.960 -0.000 0.000 0.302 452 G C 0.245 175.363 174.900 0.363 0.000 1.311 452 G CA -0.846 44.410 45.100 0.260 0.000 1.030 452 G HN 0.761 nan 8.290 nan 0.000 0.509 453 K N -1.218 119.271 120.400 0.149 0.000 2.366 453 K HA 0.069 4.388 4.320 -0.000 0.000 0.198 453 K C 1.003 177.734 176.600 0.218 0.000 1.044 453 K CA 1.229 57.590 56.287 0.124 0.000 0.973 453 K CB 0.212 32.652 32.500 -0.100 0.000 0.767 453 K HN 0.249 nan 8.250 nan 0.000 0.475 454 D N 0.414 120.915 120.400 0.168 0.000 2.194 454 D HA 0.084 4.724 4.640 -0.000 0.000 0.204 454 D C 0.935 177.320 176.300 0.141 0.000 0.964 454 D CA 1.365 55.442 54.000 0.128 0.000 0.846 454 D CB 0.608 41.457 40.800 0.081 0.000 0.962 454 D HN 0.460 nan 8.370 nan 0.000 0.490 455 G N -1.591 107.312 108.800 0.173 0.000 2.601 455 G HA2 0.269 4.228 3.960 -0.000 0.000 0.080 455 G HA3 0.269 4.228 3.960 -0.000 0.000 0.080 455 G C -1.519 173.344 174.900 -0.061 0.000 1.046 455 G CA 0.006 45.162 45.100 0.094 0.000 1.143 455 G HN 0.041 nan 8.290 nan 0.000 0.507 456 V N 0.099 119.910 119.914 -0.170 0.000 2.971 456 V HA 0.837 4.957 4.120 -0.000 0.000 0.309 456 V C -0.746 175.264 176.094 -0.140 0.000 1.130 456 V CA 0.278 62.398 62.300 -0.300 0.000 0.964 456 V CB 2.158 33.669 31.823 -0.519 0.000 1.029 456 V HN 1.353 nan 8.190 nan 0.000 0.427 457 T N 4.789 119.280 114.554 -0.106 0.000 2.956 457 T HA 0.593 4.943 4.350 -0.000 0.000 0.312 457 T C -3.140 171.532 174.700 -0.046 0.000 1.151 457 T CA -1.730 60.340 62.100 -0.050 0.000 1.024 457 T CB 2.403 71.271 68.868 0.001 0.000 1.140 457 T HN 0.373 nan 8.240 nan 0.000 0.473 458 P HA 0.283 nan 4.420 nan 0.000 0.267 458 P C 1.012 178.288 177.300 -0.040 0.000 1.205 458 P CA -0.138 62.929 63.100 -0.056 0.000 0.765 458 P CB 0.311 31.971 31.700 -0.068 0.000 0.828 459 I N 2.468 123.016 120.570 -0.037 0.000 2.454 459 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 459 I C 2.256 178.315 176.117 -0.097 0.000 1.156 459 I CA 1.273 62.554 61.300 -0.031 0.000 1.433 459 I CB -0.311 37.685 38.000 -0.006 0.000 1.082 459 I HN 0.479 nan 8.210 nan 0.000 0.432 460 K N 1.017 121.337 120.400 -0.134 0.000 2.147 460 K HA -0.210 4.109 4.320 -0.000 0.000 0.205 460 K C 1.301 177.812 176.600 -0.148 0.000 1.049 460 K CA 1.624 57.806 56.287 -0.175 0.000 0.936 460 K CB -0.078 32.320 32.500 -0.170 0.000 0.722 460 K HN 0.263 nan 8.250 nan 0.000 0.446 461 D N 0.762 121.093 120.400 -0.115 0.000 2.224 461 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 461 D C 1.937 178.142 176.300 -0.159 0.000 0.965 461 D CA 0.638 54.555 54.000 -0.138 0.000 0.852 461 D CB 0.032 40.785 40.800 -0.079 0.000 0.947 461 D HN 0.227 nan 8.370 nan 0.000 0.494 462 L N 0.440 121.658 121.223 -0.009 0.000 2.095 462 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 462 L C 2.482 179.524 176.870 0.286 0.000 1.080 462 L CA 1.462 56.414 54.840 0.186 0.000 0.759 462 L CB -0.700 41.480 42.059 0.202 0.000 0.914 462 L HN 0.102 nan 8.230 nan 0.000 0.439 463 T N -2.898 111.707 114.554 0.084 0.000 3.055 463 T HA 0.065 4.414 4.350 -0.000 0.000 0.265 463 T C 1.890 176.751 174.700 0.268 0.000 1.111 463 T CA 0.630 62.796 62.100 0.109 0.000 1.118 463 T CB -0.073 68.635 68.868 -0.266 0.000 0.909 463 T HN 0.245 nan 8.240 nan 0.000 0.501 464 A N 1.918 124.728 122.820 -0.016 0.000 1.978 464 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 464 A C 2.202 179.792 177.584 0.010 0.000 1.170 464 A CA 1.407 53.402 52.037 -0.071 0.000 0.636 464 A CB -1.039 17.832 19.000 -0.216 0.000 0.810 464 A HN 0.668 nan 8.150 nan 0.000 0.448 465 H N -1.320 117.797 119.070 0.077 0.000 2.426 465 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 465 H C 0.904 176.048 175.328 -0.308 0.000 1.107 465 H CA 1.487 57.421 56.048 -0.190 0.000 1.298 465 H CB -0.352 29.148 29.762 -0.438 0.000 1.377 465 H HN 0.642 nan 8.280 nan 0.000 0.519 466 F N 0.501 120.612 119.950 0.268 0.000 2.660 466 F HA 0.206 4.733 4.527 0.000 0.000 0.302 466 F C 1.201 177.155 175.800 0.258 0.000 1.103 466 F CA -0.318 57.772 58.000 0.150 0.000 1.340 466 F CB 0.004 39.038 39.000 0.057 0.000 1.048 466 F HN -0.234 nan 8.300 nan 0.000 0.551 467 R N 0.237 121.018 120.500 0.468 0.000 2.623 467 R HA 0.113 4.453 4.340 -0.000 0.000 0.271 467 R C 1.811 178.257 176.300 0.244 0.000 1.043 467 R CA 0.446 56.806 56.100 0.434 0.000 1.083 467 R CB 0.305 30.737 30.300 0.221 0.000 0.974 467 R HN 0.378 nan 8.270 nan 0.000 0.436 468 G N 2.314 111.256 108.800 0.236 0.000 2.547 468 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.221 468 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.221 468 G C 0.897 175.853 174.900 0.093 0.000 1.140 468 G CA 1.411 46.594 45.100 0.138 0.000 0.760 468 G HN 0.859 nan 8.290 nan 0.000 0.583 469 D N -0.273 120.180 120.400 0.089 0.000 2.363 469 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 469 D C 2.137 178.464 176.300 0.045 0.000 0.994 469 D CA 0.301 54.336 54.000 0.059 0.000 0.890 469 D CB -0.187 40.644 40.800 0.051 0.000 0.906 469 D HN 0.408 nan 8.370 nan 0.000 0.530 470 R N -0.500 120.030 120.500 0.050 0.000 2.342 470 R HA 0.156 4.496 4.340 -0.000 0.000 0.204 470 R C 0.547 176.842 176.300 -0.008 0.000 0.882 470 R CA 0.111 56.225 56.100 0.022 0.000 1.041 470 R CB 0.592 30.909 30.300 0.028 0.000 1.188 470 R HN -0.060 nan 8.270 nan 0.000 0.598 471 S N 1.041 116.740 115.700 -0.001 0.000 2.130 471 S HA 0.249 4.719 4.470 -0.000 0.000 0.165 471 S C 0.314 174.920 174.600 0.009 0.000 1.677 471 S CA -0.494 57.687 58.200 -0.031 0.000 1.227 471 S CB 0.437 63.581 63.200 -0.094 0.000 1.115 471 S HN 0.076 nan 8.310 nan 0.000 0.452 472 K N 0.672 121.088 120.400 0.027 0.000 2.209 472 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 472 K C 2.041 178.671 176.600 0.050 0.000 1.048 472 K CA 1.772 58.083 56.287 0.041 0.000 0.940 472 K CB -0.172 32.353 32.500 0.042 0.000 0.729 472 K HN 0.727 nan 8.250 nan 0.000 0.451 473 T N -1.344 113.247 114.554 0.063 0.000 3.118 473 T HA 0.025 4.374 4.350 -0.000 0.000 0.260 473 T C 1.460 176.198 174.700 0.064 0.000 1.139 473 T CA 0.557 62.711 62.100 0.091 0.000 1.085 473 T CB 0.009 68.961 68.868 0.141 0.000 0.934 473 T HN 0.096 nan 8.240 nan 0.000 0.518 474 L N -0.006 121.214 121.223 -0.005 0.000 2.693 474 L HA 0.450 4.790 4.340 -0.000 0.000 0.235 474 L C 0.437 177.278 176.870 -0.049 0.000 1.127 474 L CA -0.548 54.244 54.840 -0.081 0.000 0.914 474 L CB 0.241 42.178 42.059 -0.205 0.000 1.193 474 L HN 0.250 nan 8.230 nan 0.000 0.502 475 L N 1.302 122.529 121.223 0.008 0.000 2.578 475 L HA -0.101 4.239 4.340 -0.000 0.000 0.279 475 L C 1.012 177.918 176.870 0.059 0.000 1.227 475 L CA 1.087 55.952 54.840 0.041 0.000 0.900 475 L CB -0.240 41.856 42.059 0.062 0.000 1.144 475 L HN 0.323 nan 8.230 nan 0.000 0.496 476 E N 0.539 120.790 120.200 0.085 0.000 3.801 476 E HA -0.263 4.087 4.350 -0.000 0.000 0.319 476 E C -0.422 176.282 176.600 0.174 0.000 0.784 476 E CA 0.991 57.480 56.400 0.149 0.000 1.183 476 E CB -1.006 28.784 29.700 0.151 0.000 1.601 476 E HN 0.677 nan 8.360 nan 0.000 0.441 477 K N 0.929 121.335 120.400 0.010 0.000 2.203 477 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 477 K C -2.591 173.813 176.600 -0.326 0.000 0.944 477 K CA -2.102 54.084 56.287 -0.168 0.000 0.829 477 K CB 1.675 34.052 32.500 -0.206 0.000 1.125 477 K HN -0.170 nan 8.250 nan 0.000 0.430 478 P HA 0.073 nan 4.420 nan 0.000 0.276 478 P C -1.294 175.808 177.300 -0.330 0.000 1.230 478 P CA -0.255 62.522 63.100 -0.538 0.000 0.776 478 P CB 0.555 31.811 31.700 -0.741 0.000 0.888 479 K N 3.573 123.757 120.400 -0.359 0.000 2.530 479 K HA 0.386 4.706 4.320 -0.000 0.000 0.230 479 K C -0.142 176.242 176.600 -0.360 0.000 1.002 479 K CA -0.461 55.601 56.287 -0.374 0.000 1.014 479 K CB 0.662 32.795 32.500 -0.612 0.000 1.286 479 K HN 0.402 nan 8.250 nan 0.000 0.480 480 L N 2.539 123.531 121.223 -0.386 0.000 2.371 480 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 480 L C -0.396 176.069 176.870 -0.675 0.000 1.124 480 L CA -0.385 54.215 54.840 -0.400 0.000 0.816 480 L CB 0.133 42.098 42.059 -0.156 0.000 1.129 480 L HN 0.332 nan 8.230 nan 0.000 0.448 481 F N 1.807 121.467 119.950 -0.482 0.000 2.557 481 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 481 F C -0.554 175.021 175.800 -0.375 0.000 1.141 481 F CA -0.325 57.508 58.000 -0.277 0.000 0.922 481 F CB 1.609 40.530 39.000 -0.131 0.000 1.194 481 F HN 0.111 nan 8.300 nan 0.000 0.443 482 F N 4.367 124.355 119.950 0.065 0.000 2.467 482 F HA 0.689 5.216 4.527 -0.000 0.000 0.336 482 F C -0.409 175.473 175.800 0.136 0.000 1.123 482 F CA -0.919 57.166 58.000 0.141 0.000 0.964 482 F CB 1.499 40.547 39.000 0.081 0.000 1.136 482 F HN 0.136 nan 8.300 nan 0.000 0.447 483 I N 2.868 123.595 120.570 0.262 0.000 2.447 483 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 483 I C -0.845 175.401 176.117 0.215 0.000 1.023 483 I CA -0.777 60.624 61.300 0.168 0.000 1.083 483 I CB 1.921 39.907 38.000 -0.024 0.000 1.245 483 I HN 0.403 nan 8.210 nan 0.000 0.434 484 Q N 6.293 126.235 119.800 0.237 0.000 2.462 484 Q HA 0.848 5.187 4.340 -0.000 0.000 0.247 484 Q C -1.400 174.681 176.000 0.135 0.000 1.044 484 Q CA -0.387 55.543 55.803 0.212 0.000 0.803 484 Q CB 1.449 30.341 28.738 0.257 0.000 1.190 484 Q HN 0.784 nan 8.270 nan 0.000 0.507 485 A N 2.125 125.013 122.820 0.115 0.000 2.605 485 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 485 A C -0.862 176.776 177.584 0.090 0.000 1.062 485 A CA -0.759 51.343 52.037 0.108 0.000 0.682 485 A CB 0.685 19.781 19.000 0.160 0.000 1.278 485 A HN 0.677 nan 8.150 nan 0.000 0.410 486 C N 0.426 119.777 119.300 0.085 0.000 2.689 486 C HA 0.417 4.877 4.460 -0.000 0.000 0.409 486 C C 1.525 176.551 174.990 0.061 0.000 1.293 486 C CA 0.064 59.131 59.018 0.080 0.000 2.136 486 C CB -0.169 27.652 27.740 0.136 0.000 2.719 486 C HN 0.817 nan 8.230 nan 0.000 0.644 487 R N 1.248 121.754 120.500 0.010 0.000 2.629 487 R HA 0.425 4.765 4.340 -0.000 0.000 0.386 487 R C 0.541 176.786 176.300 -0.092 0.000 1.071 487 R CA 0.327 56.405 56.100 -0.037 0.000 1.104 487 R CB 0.509 30.762 30.300 -0.079 0.000 1.370 487 R HN 1.018 nan 8.270 nan 0.000 0.574 488 G N -0.087 108.629 108.800 -0.140 0.000 2.356 488 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.266 488 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.266 488 G C -0.061 174.529 174.900 -0.518 0.000 1.312 488 G CA -0.063 44.889 45.100 -0.247 0.000 0.922 488 G HN -0.000 nan 8.290 nan 0.000 0.480 489 T N -1.678 112.489 114.554 -0.645 0.000 3.170 489 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 489 T C 0.213 174.386 174.700 -0.878 0.000 0.992 489 T CA 0.332 61.764 62.100 -1.113 0.000 0.909 489 T CB 0.384 68.943 68.868 -0.516 0.000 1.133 489 T HN 0.498 nan 8.240 nan 0.000 0.530 490 E N 1.209 120.989 120.200 -0.700 0.000 2.349 490 E HA 0.583 4.933 4.350 -0.000 0.000 0.265 490 E C -0.805 175.617 176.600 -0.296 0.000 1.064 490 E CA -0.547 55.496 56.400 -0.595 0.000 0.886 490 E CB 1.248 30.316 29.700 -1.054 0.000 1.036 490 E HN 0.344 nan 8.360 nan 0.000 0.413 491 L N 1.856 123.065 121.223 -0.024 0.000 2.346 491 L HA 0.315 4.655 4.340 -0.000 0.000 0.276 491 L C -0.392 176.708 176.870 0.384 0.000 1.006 491 L CA -0.866 54.153 54.840 0.299 0.000 0.817 491 L CB 1.630 43.815 42.059 0.210 0.000 1.272 491 L HN 0.469 nan 8.230 nan 0.000 0.421 492 D N 2.064 122.766 120.400 0.504 0.000 2.280 492 D HA 0.094 4.733 4.640 -0.000 0.000 0.243 492 D C 0.012 176.450 176.300 0.230 0.000 1.129 492 D CA -0.070 54.149 54.000 0.365 0.000 0.848 492 D CB 1.592 42.519 40.800 0.211 0.000 1.107 492 D HN 0.527 nan 8.370 nan 0.000 0.471 493 D N 2.426 122.923 120.400 0.161 0.000 2.333 493 D HA 0.148 4.788 4.640 -0.000 0.000 0.208 493 D C 1.140 177.478 176.300 0.062 0.000 0.984 493 D CA 0.425 54.484 54.000 0.099 0.000 0.873 493 D CB 0.556 41.404 40.800 0.080 0.000 0.935 493 D HN 0.705 nan 8.370 nan 0.000 0.521 494 G N 1.319 110.158 108.800 0.064 0.000 2.781 494 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.683 494 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.683 494 G C -1.049 173.865 174.900 0.023 0.000 1.390 494 G CA -0.426 44.695 45.100 0.035 0.000 0.850 494 G HN 0.213 nan 8.290 nan 0.000 0.557 495 I N -0.479 120.097 120.570 0.010 0.000 2.686 495 I HA 0.679 4.849 4.170 -0.000 0.000 0.295 495 I C 0.115 176.230 176.117 -0.004 0.000 1.114 495 I CA -0.837 60.467 61.300 0.007 0.000 1.038 495 I CB 1.994 39.999 38.000 0.009 0.000 1.238 495 I HN 0.964 nan 8.210 nan 0.000 0.420 513 I N 1.652 122.258 120.570 0.059 0.000 2.647 513 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 513 I C -2.498 173.665 176.117 0.077 0.000 1.078 513 I CA -2.158 59.185 61.300 0.072 0.000 1.048 513 I CB 1.786 39.836 38.000 0.084 0.000 1.239 513 I HN 0.365 nan 8.210 nan 0.000 0.421 514 P HA 0.104 nan 4.420 nan 0.000 0.271 514 P C 0.848 178.215 177.300 0.112 0.000 1.216 514 P CA -0.340 62.811 63.100 0.085 0.000 0.771 514 P CB 0.535 32.287 31.700 0.087 0.000 0.864 515 V N 0.126 120.100 119.914 0.100 0.000 3.078 515 V HA -0.105 4.015 4.120 -0.000 0.000 0.265 515 V C 1.023 177.230 176.094 0.188 0.000 1.122 515 V CA 1.481 63.858 62.300 0.129 0.000 1.141 515 V CB -0.802 31.075 31.823 0.090 0.000 0.735 515 V HN 0.402 nan 8.190 nan 0.000 0.498 516 E N 0.875 121.164 120.200 0.149 0.000 2.481 516 E HA 0.430 4.780 4.350 -0.000 0.000 0.198 516 E C 1.165 177.934 176.600 0.281 0.000 1.027 516 E CA 0.609 57.083 56.400 0.124 0.000 0.900 516 E CB 0.745 30.447 29.700 0.003 0.000 0.993 516 E HN 0.755 nan 8.360 nan 0.000 0.482 517 A N 1.599 124.582 122.820 0.271 0.000 2.406 517 A HA 0.122 4.442 4.320 -0.000 0.000 0.243 517 A C 0.376 178.166 177.584 0.342 0.000 1.082 517 A CA 0.180 52.378 52.037 0.267 0.000 0.786 517 A CB 0.158 19.269 19.000 0.184 0.000 1.029 517 A HN 0.239 nan 8.150 nan 0.000 0.495 518 D N -1.775 118.792 120.400 0.279 0.000 3.090 518 D HA -0.153 4.487 4.640 -0.000 0.000 0.215 518 D C -0.492 175.847 176.300 0.064 0.000 1.140 518 D CA 1.362 55.481 54.000 0.198 0.000 0.937 518 D CB -1.718 39.163 40.800 0.134 0.000 1.108 518 D HN 0.378 nan 8.370 nan 0.000 0.420 519 F N 0.140 120.110 119.950 0.032 0.000 2.411 519 F HA 0.692 5.219 4.527 -0.000 0.000 0.324 519 F C 0.681 176.372 175.800 -0.181 0.000 1.086 519 F CA -0.693 57.249 58.000 -0.097 0.000 1.028 519 F CB 1.168 40.103 39.000 -0.108 0.000 1.284 519 F HN -0.080 nan 8.300 nan 0.000 0.501 520 L N 1.808 122.895 121.223 -0.226 0.000 2.614 520 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 520 L C -2.120 174.449 176.870 -0.502 0.000 0.940 520 L CA -0.220 54.485 54.840 -0.225 0.000 0.903 520 L CB 0.991 42.974 42.059 -0.128 0.000 1.306 520 L HN 0.419 nan 8.230 nan 0.000 0.410 521 F N 4.069 124.036 119.950 0.029 0.000 2.482 521 F HA 0.779 5.306 4.527 -0.000 0.000 0.331 521 F C 0.440 176.165 175.800 -0.125 0.000 1.115 521 F CA -0.566 57.361 58.000 -0.121 0.000 0.955 521 F CB 2.231 41.126 39.000 -0.175 0.000 1.136 521 F HN 0.512 nan 8.300 nan 0.000 0.452 522 A N 3.918 126.685 122.820 -0.088 0.000 2.431 522 A HA 0.622 4.942 4.320 -0.000 0.000 0.318 522 A C -1.453 176.165 177.584 0.057 0.000 1.330 522 A CA -0.472 51.615 52.037 0.082 0.000 0.804 522 A CB -0.358 18.717 19.000 0.125 0.000 1.135 522 A HN 0.680 nan 8.150 nan 0.000 0.483 523 Y N 0.997 121.275 120.300 -0.037 0.000 2.307 523 Y HA 0.246 4.795 4.550 -0.001 0.000 0.324 523 Y C 1.907 177.403 175.900 -0.674 0.000 1.238 523 Y CA 0.610 58.590 58.100 -0.199 0.000 1.280 523 Y CB 1.368 39.767 38.460 -0.102 0.000 1.248 523 Y HN 0.742 nan 8.280 nan 0.000 0.508 524 S N -1.080 114.242 115.700 -0.630 0.000 2.453 524 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 524 S C 0.662 175.078 174.600 -0.306 0.000 1.005 524 S CA 0.844 58.497 58.200 -0.912 0.000 0.949 524 S CB -0.040 62.942 63.200 -0.362 0.000 0.774 524 S HN 0.675 nan 8.310 nan 0.000 0.510 525 T N 0.912 115.386 114.554 -0.134 0.000 2.816 525 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 525 T C -0.755 173.901 174.700 -0.073 0.000 1.230 525 T CA -0.430 61.636 62.100 -0.056 0.000 1.007 525 T CB 1.538 70.415 68.868 0.015 0.000 1.289 525 T HN 0.383 nan 8.240 nan 0.000 0.508 526 V N 1.329 121.186 119.914 -0.095 0.000 3.003 526 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 526 V C -2.529 173.547 176.094 -0.030 0.000 1.078 526 V CA -1.964 60.272 62.300 -0.107 0.000 1.083 526 V CB -0.226 31.495 31.823 -0.171 0.000 1.039 526 V HN 0.713 nan 8.190 nan 0.000 0.481 527 P HA 0.272 nan 4.420 nan 0.000 0.265 527 P C 1.045 178.378 177.300 0.054 0.000 1.187 527 P CA 1.745 64.795 63.100 -0.083 0.000 0.766 527 P CB 0.641 32.263 31.700 -0.130 0.000 0.820 528 G N 0.534 109.312 108.800 -0.037 0.000 2.284 528 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.247 528 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.247 528 G C -0.149 174.605 174.900 -0.243 0.000 1.012 528 G CA -0.208 44.815 45.100 -0.127 0.000 0.618 528 G HN 0.442 nan 8.290 nan 0.000 0.521 529 Y N -0.299 119.916 120.300 -0.142 0.000 2.432 529 Y HA 0.717 5.267 4.550 -0.000 0.000 0.322 529 Y C 0.906 176.720 175.900 -0.143 0.000 1.246 529 Y CA -1.243 56.777 58.100 -0.132 0.000 1.268 529 Y CB 0.413 38.857 38.460 -0.028 0.000 1.276 529 Y HN 0.137 nan 8.280 nan 0.000 0.499 530 Y N -0.197 120.138 120.300 0.059 0.000 2.281 530 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 530 Y C 0.506 176.319 175.900 -0.145 0.000 1.304 530 Y CA -0.416 57.606 58.100 -0.129 0.000 1.465 530 Y CB 0.930 39.203 38.460 -0.311 0.000 1.350 530 Y HN 0.384 nan 8.280 nan 0.000 0.575 531 S N 0.356 116.007 115.700 -0.082 0.000 2.521 531 S HA 0.483 4.953 4.470 -0.000 0.000 0.295 531 S C -1.578 172.767 174.600 -0.425 0.000 1.098 531 S CA -0.693 57.420 58.200 -0.144 0.000 0.999 531 S CB 0.318 63.482 63.200 -0.060 0.000 1.034 531 S HN 0.493 nan 8.310 nan 0.000 0.483 532 W N 2.927 123.923 121.300 -0.507 0.000 2.375 532 W HA 0.682 5.342 4.660 -0.000 0.000 0.336 532 W C 0.596 176.612 176.519 -0.837 0.000 1.160 532 W CA -0.591 56.224 57.345 -0.884 0.000 1.266 532 W CB 0.802 29.177 29.460 -1.807 0.000 1.195 532 W HN 0.572 nan 8.180 nan 0.000 0.599 533 R N 1.756 122.077 120.500 -0.299 0.000 2.522 533 R HA 0.375 4.715 4.340 -0.000 0.000 0.283 533 R C -1.184 175.164 176.300 0.080 0.000 1.074 533 R CA -0.541 55.488 56.100 -0.118 0.000 0.925 533 R CB 1.663 31.909 30.300 -0.090 0.000 1.205 533 R HN 0.408 nan 8.270 nan 0.000 0.436 534 S N 5.114 120.945 115.700 0.219 0.000 2.430 534 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 534 S C -1.821 172.879 174.600 0.166 0.000 1.143 534 S CA -1.524 56.839 58.200 0.272 0.000 1.067 534 S CB 1.344 64.776 63.200 0.386 0.000 0.964 534 S HN 0.575 nan 8.310 nan 0.000 0.485 535 P HA 0.022 nan 4.420 nan 0.000 0.219 535 P C 1.217 178.567 177.300 0.084 0.000 1.146 535 P CA 1.052 64.202 63.100 0.083 0.000 0.808 535 P CB 0.004 31.744 31.700 0.066 0.000 0.779 536 G N -1.548 107.313 108.800 0.102 0.000 2.796 536 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.210 536 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.210 536 G C 1.510 176.470 174.900 0.099 0.000 1.146 536 G CA 0.043 45.196 45.100 0.089 0.000 0.779 536 G HN 0.199 nan 8.290 nan 0.000 0.535 537 R N -0.892 119.688 120.500 0.134 0.000 2.453 537 R HA 0.377 4.716 4.340 -0.000 0.000 0.233 537 R C 0.938 177.331 176.300 0.154 0.000 0.895 537 R CA 0.512 56.699 56.100 0.144 0.000 1.028 537 R CB 1.232 31.640 30.300 0.181 0.000 1.255 537 R HN 0.361 nan 8.270 nan 0.000 0.571 538 G N 1.111 110.006 108.800 0.160 0.000 2.525 538 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.685 538 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.685 538 G C -0.417 174.594 174.900 0.185 0.000 1.290 538 G CA -0.450 44.735 45.100 0.141 0.000 0.915 538 G HN 0.200 nan 8.290 nan 0.000 0.548 539 S N -0.436 115.345 115.700 0.134 0.000 2.573 539 S HA 0.289 4.759 4.470 -0.000 0.000 0.277 539 S C 1.190 175.921 174.600 0.219 0.000 1.346 539 S CA 0.844 59.117 58.200 0.122 0.000 1.034 539 S CB 0.673 63.933 63.200 0.099 0.000 0.879 539 S HN 0.857 nan 8.310 nan 0.000 0.528 540 W N 1.022 122.249 121.300 -0.122 0.000 2.379 540 W HA 0.015 4.675 4.660 -0.000 0.000 0.307 540 W C 2.104 178.485 176.519 -0.229 0.000 1.200 540 W CA -0.260 56.753 57.345 -0.554 0.000 1.297 540 W CB -1.665 27.229 29.460 -0.943 0.000 1.140 540 W HN 0.859 nan 8.180 nan 0.000 0.507 541 F N 0.985 120.980 119.950 0.076 0.000 2.091 541 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 541 F C 2.182 178.056 175.800 0.123 0.000 1.103 541 F CA 1.820 59.888 58.000 0.114 0.000 1.228 541 F CB -0.974 38.105 39.000 0.131 0.000 0.984 541 F HN -0.305 nan 8.300 nan 0.000 0.477 542 V N 0.402 120.360 119.914 0.073 0.000 2.307 542 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 542 V C 2.399 178.495 176.094 0.004 0.000 1.045 542 V CA 2.173 64.444 62.300 -0.049 0.000 1.024 542 V CB -0.888 30.951 31.823 0.026 0.000 0.651 542 V HN 0.377 nan 8.190 nan 0.000 0.449 543 Q N -0.090 119.772 119.800 0.104 0.000 2.045 543 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 543 Q C 2.431 178.526 176.000 0.158 0.000 0.991 543 Q CA 2.173 58.073 55.803 0.162 0.000 0.851 543 Q CB -0.470 28.449 28.738 0.301 0.000 0.911 543 Q HN 0.676 nan 8.270 nan 0.000 0.418 544 A N 0.634 123.576 122.820 0.204 0.000 1.898 544 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 544 A C 2.047 179.676 177.584 0.074 0.000 1.181 544 A CA 1.181 53.342 52.037 0.207 0.000 0.620 544 A CB -0.665 18.528 19.000 0.323 0.000 0.819 544 A HN 0.352 nan 8.150 nan 0.000 0.442 545 L N 0.014 121.201 121.223 -0.061 0.000 1.970 545 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 545 L C 2.513 179.337 176.870 -0.077 0.000 1.071 545 L CA 2.495 57.247 54.840 -0.146 0.000 0.751 545 L CB -1.082 40.723 42.059 -0.423 0.000 0.889 545 L HN 0.451 nan 8.230 nan 0.000 0.432 546 C N -0.989 118.269 119.300 -0.071 0.000 2.398 546 C HA -0.194 4.265 4.460 -0.000 0.000 0.276 546 C C 3.239 178.212 174.990 -0.028 0.000 1.222 546 C CA 1.337 60.324 59.018 -0.051 0.000 1.746 546 C CB -1.199 26.523 27.740 -0.031 0.000 2.039 546 C HN 0.801 nan 8.230 nan 0.000 0.470 547 S N 0.563 116.268 115.700 0.008 0.000 2.359 547 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 547 S C 1.731 176.350 174.600 0.032 0.000 1.039 547 S CA 1.805 60.017 58.200 0.021 0.000 1.042 547 S CB -0.282 62.948 63.200 0.050 0.000 0.915 547 S HN 0.447 nan 8.310 nan 0.000 0.439 548 I N 1.473 122.080 120.570 0.061 0.000 2.202 548 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 548 I C 2.411 178.583 176.117 0.091 0.000 1.091 548 I CA 1.080 62.447 61.300 0.112 0.000 1.368 548 I CB -1.538 36.534 38.000 0.120 0.000 1.058 548 I HN 0.355 nan 8.210 nan 0.000 0.410 549 L N 0.468 121.703 121.223 0.020 0.000 2.079 549 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 549 L C 2.567 179.403 176.870 -0.056 0.000 1.081 549 L CA 1.404 56.224 54.840 -0.034 0.000 0.752 549 L CB -0.500 41.463 42.059 -0.161 0.000 0.896 549 L HN 0.307 nan 8.230 nan 0.000 0.433 550 E N -0.360 119.801 120.200 -0.064 0.000 2.085 550 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 550 E C 1.998 178.541 176.600 -0.095 0.000 0.994 550 E CA 1.489 57.841 56.400 -0.080 0.000 0.801 550 E CB 0.062 29.722 29.700 -0.066 0.000 0.743 550 E HN 0.309 nan 8.360 nan 0.000 0.453 551 E N -0.769 119.371 120.200 -0.100 0.000 2.250 551 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 551 E C 0.744 177.054 176.600 -0.484 0.000 0.986 551 E CA 0.814 57.057 56.400 -0.262 0.000 0.849 551 E CB 0.406 29.967 29.700 -0.231 0.000 0.797 551 E HN 0.278 nan 8.360 nan 0.000 0.482 552 H N -2.450 116.628 119.070 0.013 0.000 3.182 552 H HA 0.264 4.819 4.556 -0.000 0.000 0.254 552 H C 1.246 176.610 175.328 0.060 0.000 1.197 552 H CA 0.483 56.554 56.048 0.039 0.000 1.061 552 H CB 0.836 30.627 29.762 0.047 0.000 1.722 552 H HN 0.190 nan 8.280 nan 0.000 0.662 553 G N 1.034 109.902 108.800 0.114 0.000 2.479 553 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 553 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 553 G C 1.589 176.611 174.900 0.203 0.000 1.115 553 G CA 0.680 45.854 45.100 0.123 0.000 0.757 553 G HN 0.154 nan 8.290 nan 0.000 0.560 554 K N -0.300 120.188 120.400 0.146 0.000 2.374 554 K HA 0.187 4.506 4.320 -0.000 0.000 0.202 554 K C 0.998 177.710 176.600 0.186 0.000 1.040 554 K CA 0.682 57.067 56.287 0.164 0.000 1.085 554 K CB 0.709 33.258 32.500 0.081 0.000 0.873 554 K HN 0.490 nan 8.250 nan 0.000 0.539 555 D N -1.338 119.188 120.400 0.210 0.000 2.500 555 D HA 0.094 4.733 4.640 -0.000 0.000 0.217 555 D C -0.062 176.415 176.300 0.296 0.000 1.159 555 D CA -0.185 53.953 54.000 0.230 0.000 0.828 555 D CB 0.499 41.411 40.800 0.187 0.000 1.039 555 D HN -0.083 nan 8.370 nan 0.000 0.512 556 L N 0.765 122.141 121.223 0.256 0.000 2.341 556 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 556 L C 0.156 176.962 176.870 -0.106 0.000 1.009 556 L CA -1.228 53.695 54.840 0.138 0.000 0.819 556 L CB 2.091 44.181 42.059 0.053 0.000 1.323 556 L HN 0.075 nan 8.230 nan 0.000 0.425 557 E N 1.092 121.053 120.200 -0.399 0.000 2.390 557 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 557 E C 0.752 177.145 176.600 -0.345 0.000 1.076 557 E CA -0.143 55.768 56.400 -0.814 0.000 0.905 557 E CB 1.306 30.569 29.700 -0.730 0.000 0.984 557 E HN 0.504 nan 8.360 nan 0.000 0.427 558 I N 3.999 124.372 120.570 -0.327 0.000 2.185 558 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 558 I C 1.940 178.042 176.117 -0.025 0.000 1.088 558 I CA 1.595 62.819 61.300 -0.128 0.000 1.347 558 I CB -0.146 37.776 38.000 -0.129 0.000 1.041 558 I HN 0.567 nan 8.210 nan 0.000 0.415 559 M N -0.540 119.031 119.600 -0.048 0.000 2.159 559 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 559 M C 2.218 178.524 176.300 0.010 0.000 1.063 559 M CA 1.648 56.949 55.300 0.001 0.000 1.110 559 M CB -1.447 31.150 32.600 -0.006 0.000 1.374 559 M HN 0.399 nan 8.290 nan 0.000 0.411 560 Q N -0.271 119.514 119.800 -0.026 0.000 2.119 560 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 560 Q C 2.142 178.146 176.000 0.008 0.000 0.972 560 Q CA 1.121 56.914 55.803 -0.017 0.000 0.847 560 Q CB -0.135 28.577 28.738 -0.043 0.000 0.903 560 Q HN 0.488 nan 8.270 nan 0.000 0.433 561 I N 0.534 121.121 120.570 0.028 0.000 2.163 561 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 561 I C 2.146 178.334 176.117 0.118 0.000 1.081 561 I CA 1.115 62.462 61.300 0.077 0.000 1.353 561 I CB -0.206 37.865 38.000 0.119 0.000 1.054 561 I HN 0.179 nan 8.210 nan 0.000 0.407 562 L N -0.061 121.249 121.223 0.144 0.000 2.131 562 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 562 L C 2.569 179.540 176.870 0.168 0.000 1.092 562 L CA 1.367 56.325 54.840 0.197 0.000 0.759 562 L CB -0.897 41.287 42.059 0.208 0.000 0.903 562 L HN 0.284 nan 8.230 nan 0.000 0.435 563 T N -0.762 113.859 114.554 0.111 0.000 2.777 563 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 563 T C 2.026 176.786 174.700 0.099 0.000 1.040 563 T CA 1.064 63.221 62.100 0.093 0.000 1.141 563 T CB -0.112 68.790 68.868 0.057 0.000 0.868 563 T HN 0.292 nan 8.240 nan 0.000 0.444 564 R N 0.419 120.971 120.500 0.087 0.000 2.120 564 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 564 R C 2.418 178.803 176.300 0.140 0.000 1.123 564 R CA 0.830 56.983 56.100 0.088 0.000 0.975 564 R CB -0.529 29.800 30.300 0.048 0.000 0.866 564 R HN 0.260 nan 8.270 nan 0.000 0.446 565 V N 1.551 121.567 119.914 0.170 0.000 2.379 565 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 565 V C 1.705 177.958 176.094 0.264 0.000 1.044 565 V CA 1.577 64.012 62.300 0.225 0.000 1.036 565 V CB -0.507 31.465 31.823 0.249 0.000 0.664 565 V HN 0.299 nan 8.190 nan 0.000 0.453 566 N N 0.550 119.387 118.700 0.229 0.000 2.069 566 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 566 N C 1.691 177.298 175.510 0.162 0.000 1.031 566 N CA 1.849 55.017 53.050 0.196 0.000 0.852 566 N CB -0.533 38.040 38.487 0.143 0.000 1.018 566 N HN 0.501 nan 8.380 nan 0.000 0.423 567 D N 0.297 120.776 120.400 0.132 0.000 2.219 567 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 567 D C 1.913 178.280 176.300 0.111 0.000 0.970 567 D CA 0.680 54.735 54.000 0.092 0.000 0.851 567 D CB 0.155 41.000 40.800 0.074 0.000 0.943 567 D HN 0.108 nan 8.370 nan 0.000 0.488 568 R N -0.275 120.354 120.500 0.215 0.000 2.062 568 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 568 R C 2.251 178.801 176.300 0.417 0.000 1.125 568 R CA 0.755 57.064 56.100 0.348 0.000 0.966 568 R CB -0.284 30.225 30.300 0.349 0.000 0.861 568 R HN 0.127 nan 8.270 nan 0.000 0.433 569 V N 1.144 121.322 119.914 0.441 0.000 2.295 569 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 569 V C 2.535 178.856 176.094 0.378 0.000 1.049 569 V CA 1.989 64.592 62.300 0.504 0.000 1.024 569 V CB -0.851 31.187 31.823 0.358 0.000 0.648 569 V HN 0.399 nan 8.190 nan 0.000 0.447 570 A N 0.095 123.040 122.820 0.208 0.000 1.858 570 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 570 A C 2.355 179.927 177.584 -0.020 0.000 1.190 570 A CA 1.792 53.888 52.037 0.099 0.000 0.617 570 A CB -0.462 18.573 19.000 0.059 0.000 0.827 570 A HN 0.503 nan 8.150 nan 0.000 0.443 571 R N -1.607 118.801 120.500 -0.155 0.000 2.275 571 R HA 0.050 4.389 4.340 -0.000 0.000 0.199 571 R C 0.689 176.566 176.300 -0.706 0.000 0.989 571 R CA 0.764 56.602 56.100 -0.436 0.000 1.016 571 R CB 0.003 29.941 30.300 -0.604 0.000 0.918 571 R HN 0.634 nan 8.270 nan 0.000 0.473 572 H N -1.629 117.354 119.070 -0.144 0.000 3.058 572 H HA 0.211 4.767 4.556 -0.000 0.000 0.266 572 H C -0.487 174.365 175.328 -0.793 0.000 1.135 572 H CA 0.034 55.813 56.048 -0.449 0.000 1.174 572 H CB 0.554 29.986 29.762 -0.550 0.000 1.581 572 H HN -0.053 nan 8.280 nan 0.000 0.553 573 F N 0.763 120.464 119.950 -0.417 0.000 2.577 573 F HA 0.466 4.993 4.527 -0.000 0.000 0.318 573 F C 0.100 175.463 175.800 -0.728 0.000 1.065 573 F CA -0.867 56.594 58.000 -0.899 0.000 0.929 573 F CB 2.692 40.549 39.000 -1.904 0.000 1.237 573 F HN -0.167 nan 8.300 nan 0.000 0.468 574 E N 1.194 121.113 120.200 -0.468 0.000 2.531 574 E HA 0.235 4.585 4.350 -0.000 0.000 0.323 574 E C -1.286 175.268 176.600 -0.077 0.000 0.908 574 E CA -0.467 55.826 56.400 -0.178 0.000 0.792 574 E CB 1.345 30.952 29.700 -0.154 0.000 1.360 574 E HN 0.691 nan 8.360 nan 0.000 0.394 575 S N 3.538 119.210 115.700 -0.048 0.000 2.558 575 S HA -0.035 4.435 4.470 -0.000 0.000 0.287 575 S C 0.058 174.631 174.600 -0.045 0.000 1.321 575 S CA -0.278 57.795 58.200 -0.212 0.000 1.048 575 S CB 1.230 63.721 63.200 -1.181 0.000 0.844 575 S HN 0.559 nan 8.310 nan 0.000 0.512 576 Q N 1.214 121.096 119.800 0.137 0.000 2.333 576 Q HA 0.582 4.922 4.340 -0.000 0.000 0.267 576 Q C -1.215 174.961 176.000 0.295 0.000 1.012 576 Q CA -0.424 55.577 55.803 0.330 0.000 0.824 576 Q CB 1.939 30.808 28.738 0.218 0.000 1.290 576 Q HN 0.881 nan 8.270 nan 0.000 0.449 577 S N 2.913 118.805 115.700 0.319 0.000 2.543 577 S HA 0.289 4.759 4.470 -0.000 0.000 0.274 577 S C -0.469 174.131 174.600 -0.001 0.000 1.149 577 S CA -0.465 57.841 58.200 0.176 0.000 0.866 577 S CB 1.169 64.559 63.200 0.316 0.000 1.111 577 S HN 0.600 nan 8.310 nan 0.000 0.457 578 D N 1.417 121.831 120.400 0.023 0.000 2.103 578 D HA 0.017 4.656 4.640 -0.000 0.000 0.199 578 D C 0.311 176.644 176.300 0.054 0.000 0.978 578 D CA 1.075 55.070 54.000 -0.008 0.000 0.829 578 D CB -0.152 40.657 40.800 0.014 0.000 0.981 578 D HN 0.633 nan 8.370 nan 0.000 0.464 579 D N 1.018 121.505 120.400 0.145 0.000 2.363 579 D HA -0.022 4.617 4.640 -0.000 0.000 0.263 579 D C -1.467 174.997 176.300 0.273 0.000 1.258 579 D CA -1.513 52.625 54.000 0.231 0.000 0.907 579 D CB 1.350 42.366 40.800 0.361 0.000 1.107 579 D HN 0.033 nan 8.370 nan 0.000 0.495 580 P HA -0.200 nan 4.420 nan 0.000 0.221 580 P C 1.328 178.777 177.300 0.248 0.000 1.145 580 P CA 1.126 64.360 63.100 0.224 0.000 0.795 580 P CB -0.041 31.751 31.700 0.153 0.000 0.775 581 H N -1.109 118.025 119.070 0.107 0.000 2.456 581 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 581 H C 0.610 175.842 175.328 -0.160 0.000 1.079 581 H CA 0.827 56.833 56.048 -0.069 0.000 1.322 581 H CB -0.079 29.579 29.762 -0.173 0.000 1.388 581 H HN 0.090 nan 8.280 nan 0.000 0.538 582 F N -0.415 119.606 119.950 0.118 0.000 2.654 582 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 582 F C 0.158 176.109 175.800 0.252 0.000 1.099 582 F CA -0.438 57.672 58.000 0.184 0.000 1.270 582 F CB 0.205 39.341 39.000 0.226 0.000 1.024 582 F HN 0.133 nan 8.300 nan 0.000 0.548 583 H N 0.774 119.969 119.070 0.208 0.000 2.487 583 H HA 0.271 4.827 4.556 -0.000 0.000 0.333 583 H C 0.596 175.952 175.328 0.047 0.000 1.114 583 H CA -0.357 55.757 56.048 0.109 0.000 1.310 583 H CB 0.564 30.388 29.762 0.103 0.000 1.462 583 H HN 0.286 nan 8.280 nan 0.000 0.516 584 E N 0.632 120.513 120.200 -0.531 0.000 3.070 584 E HA -0.210 4.140 4.350 -0.000 0.000 0.285 584 E C -0.344 176.149 176.600 -0.178 0.000 0.972 584 E CA 0.322 56.470 56.400 -0.420 0.000 0.915 584 E CB -0.562 28.870 29.700 -0.445 0.000 1.466 584 E HN 0.472 nan 8.360 nan 0.000 0.432 585 K N 1.072 121.383 120.400 -0.148 0.000 2.138 585 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 585 K C 0.657 177.256 176.600 -0.003 0.000 1.015 585 K CA 0.052 56.325 56.287 -0.023 0.000 0.917 585 K CB 0.604 33.195 32.500 0.152 0.000 1.021 585 K HN -0.063 nan 8.250 nan 0.000 0.485 586 K N 0.940 121.424 120.400 0.140 0.000 2.346 586 K HA 0.389 4.709 4.320 -0.000 0.000 0.238 586 K C -0.637 176.167 176.600 0.340 0.000 1.039 586 K CA -0.786 55.629 56.287 0.214 0.000 0.861 586 K CB 2.001 34.572 32.500 0.117 0.000 1.278 586 K HN 0.574 nan 8.250 nan 0.000 0.460 587 Q N 0.692 120.716 119.800 0.372 0.000 2.377 587 Q HA 0.583 4.923 4.340 -0.000 0.000 0.279 587 Q C -1.875 174.250 176.000 0.207 0.000 1.049 587 Q CA -0.803 55.202 55.803 0.336 0.000 0.825 587 Q CB 2.098 31.149 28.738 0.521 0.000 1.401 587 Q HN 0.494 nan 8.270 nan 0.000 0.404 588 I N 3.711 124.338 120.570 0.094 0.000 2.571 588 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 588 I C -2.804 173.328 176.117 0.025 0.000 1.115 588 I CA -2.153 59.182 61.300 0.059 0.000 1.045 588 I CB 2.282 40.278 38.000 -0.007 0.000 1.238 588 I HN 0.524 nan 8.210 nan 0.000 0.424 589 P HA 0.268 nan 4.420 nan 0.000 0.274 589 P C -1.433 175.875 177.300 0.014 0.000 1.256 589 P CA -0.422 62.675 63.100 -0.005 0.000 0.795 589 P CB 0.570 32.323 31.700 0.090 0.000 1.038 590 C N 2.095 121.405 119.300 0.018 0.000 2.442 590 C HA 0.494 4.954 4.460 -0.000 0.000 0.335 590 C C -0.925 174.160 174.990 0.158 0.000 1.134 590 C CA -0.393 58.662 59.018 0.062 0.000 1.344 590 C CB -0.445 27.296 27.740 0.002 0.000 1.956 590 C HN 0.257 nan 8.230 nan 0.000 0.438 591 V N 6.833 126.836 119.914 0.149 0.000 2.394 591 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 591 V C -0.051 176.149 176.094 0.178 0.000 1.031 591 V CA -0.333 62.073 62.300 0.175 0.000 0.881 591 V CB 1.529 33.437 31.823 0.142 0.000 0.982 591 V HN 0.688 nan 8.190 nan 0.000 0.451 592 V N 3.883 123.944 119.914 0.246 0.000 2.334 592 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 592 V C 0.159 176.394 176.094 0.235 0.000 1.016 592 V CA -0.206 62.245 62.300 0.252 0.000 0.832 592 V CB 1.533 33.570 31.823 0.357 0.000 0.999 592 V HN 0.846 nan 8.190 nan 0.000 0.439 593 S N 4.517 120.316 115.700 0.164 0.000 2.449 593 S HA 0.666 5.136 4.470 -0.000 0.000 0.310 593 S C 0.140 174.829 174.600 0.149 0.000 1.096 593 S CA -0.584 57.699 58.200 0.139 0.000 1.095 593 S CB 1.198 64.457 63.200 0.099 0.000 1.007 593 S HN 0.642 nan 8.310 nan 0.000 0.474 594 M N 4.748 124.453 119.600 0.175 0.000 2.405 594 M HA 0.425 4.905 4.480 -0.000 0.000 0.292 594 M C -0.520 175.893 176.300 0.189 0.000 1.111 594 M CA 0.125 55.538 55.300 0.188 0.000 0.979 594 M CB 0.224 32.976 32.600 0.255 0.000 1.426 594 M HN 0.517 nan 8.290 nan 0.000 0.509 595 L N 0.237 121.566 121.223 0.178 0.000 2.456 595 L HA 0.180 4.519 4.340 -0.000 0.000 0.272 595 L C 1.286 178.245 176.870 0.149 0.000 1.189 595 L CA 0.032 55.014 54.840 0.236 0.000 0.846 595 L CB 0.430 42.649 42.059 0.267 0.000 1.111 595 L HN 0.374 nan 8.230 nan 0.000 0.475 596 T N -2.199 112.421 114.554 0.110 0.000 3.040 596 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 596 T C 0.520 175.103 174.700 -0.194 0.000 1.058 596 T CA -0.138 61.948 62.100 -0.023 0.000 0.988 596 T CB 0.322 69.197 68.868 0.011 0.000 0.993 596 T HN 0.358 nan 8.240 nan 0.000 0.519 597 K N 1.056 121.177 120.400 -0.466 0.000 2.495 597 K HA 0.464 4.784 4.320 -0.000 0.000 0.268 597 K C -0.910 175.529 176.600 -0.269 0.000 1.008 597 K CA -0.603 55.381 56.287 -0.505 0.000 0.882 597 K CB 1.922 33.845 32.500 -0.963 0.000 1.443 597 K HN 0.245 nan 8.250 nan 0.000 0.447 598 E N 1.005 121.162 120.200 -0.072 0.000 2.354 598 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 598 E C -0.526 176.149 176.600 0.125 0.000 1.036 598 E CA -0.634 55.779 56.400 0.022 0.000 0.876 598 E CB 0.754 30.500 29.700 0.078 0.000 1.009 598 E HN 0.139 nan 8.360 nan 0.000 0.416 599 L N 3.758 124.992 121.223 0.018 0.000 2.313 599 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 599 L C -1.807 174.847 176.870 -0.361 0.000 1.013 599 L CA -0.507 54.317 54.840 -0.027 0.000 0.816 599 L CB 0.516 42.501 42.059 -0.123 0.000 1.236 599 L HN 0.396 nan 8.230 nan 0.000 0.419 600 Y N 4.589 124.786 120.300 -0.173 0.000 2.425 600 Y HA 0.384 4.934 4.550 -0.000 0.000 0.344 600 Y C 0.141 175.925 175.900 -0.193 0.000 0.969 600 Y CA -0.302 57.696 58.100 -0.170 0.000 1.052 600 Y CB 1.705 40.147 38.460 -0.030 0.000 1.215 600 Y HN 0.560 nan 8.280 nan 0.000 0.451 601 F N -0.263 119.787 119.950 0.166 0.000 2.780 601 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 601 F C 1.200 177.019 175.800 0.031 0.000 1.146 601 F CA -0.094 57.935 58.000 0.049 0.000 1.428 601 F CB -0.315 38.680 39.000 -0.009 0.000 1.115 601 F HN 0.297 nan 8.300 nan 0.000 0.583 602 S N 0.000 115.839 115.700 0.232 0.000 2.498 602 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 602 S CA 0.000 58.276 58.200 0.127 0.000 1.107 602 S CB 0.000 63.262 63.200 0.104 0.000 0.593 602 S HN 0.000 nan 8.310 nan 0.000 0.517