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 1u59_1_A DATA FIRST_RESID 328 DATA SEQUENCE KKLFLKRDNL LIADIELGCG NFGSVRQGVY RXXXKQIDVA IKVLKQGTEK DATA SEQUENCE ADTEEMMREA QIMHQLDNPY IVRLIGVCQA EALMLVMEMA GGGPLHKFLV DATA SEQUENCE GKREEIPVSN VAELLHQVSM GMKYLEEKNF VHRDLAARNV LLVNRHYAKI DATA SEQUENCE SDFGLSKALG ADDSYYTARS AGKWPLKWYA PECINFRKFS SRSDVWSYGV DATA SEQUENCE TMWEALSYGQ KPYKKMKGPE VMAFIEQGKR MECPPECPPE LYALMSDCWI DATA SEQUENCE YKWEDRPDFL TVEQRMRACY YSLASKVEGH HHHHH 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 328 K HA 0.000 nan 4.320 nan 0.000 0.191 328 K C 0.000 176.631 176.600 0.051 0.000 0.988 328 K CA 0.000 56.308 56.287 0.035 0.000 0.838 328 K CB 0.000 32.545 32.500 0.075 0.000 1.064 329 K N 0.762 121.193 120.400 0.051 0.000 2.437 329 K HA 0.126 4.445 4.320 -0.002 0.000 0.198 329 K C 1.120 177.707 176.600 -0.023 0.000 1.024 329 K CA 0.087 56.409 56.287 0.059 0.000 1.148 329 K CB -0.274 32.265 32.500 0.065 0.000 0.860 329 K HN 0.081 nan 8.250 nan 0.000 0.515 330 L N -1.860 119.261 121.223 -0.170 0.000 2.660 330 L HA 0.357 4.696 4.340 -0.002 0.000 0.238 330 L C -0.348 176.305 176.870 -0.362 0.000 1.161 330 L CA 0.187 54.821 54.840 -0.344 0.000 0.937 330 L CB -1.120 40.624 42.059 -0.525 0.000 1.122 330 L HN -0.194 nan 8.230 nan 0.000 0.435 331 F N 0.922 120.833 119.950 -0.064 0.000 2.385 331 F HA 0.645 5.171 4.527 -0.002 0.000 0.336 331 F C 0.362 176.145 175.800 -0.028 0.000 1.100 331 F CA -0.632 57.341 58.000 -0.045 0.000 1.116 331 F CB 1.171 40.160 39.000 -0.019 0.000 1.166 331 F HN -0.144 nan 8.300 nan 0.000 0.511 332 L N 2.681 124.022 121.223 0.197 0.000 2.322 332 L HA 0.496 4.835 4.340 -0.002 0.000 0.269 332 L C -0.495 176.488 176.870 0.189 0.000 1.012 332 L CA -1.267 53.667 54.840 0.156 0.000 0.815 332 L CB 1.647 43.710 42.059 0.006 0.000 1.295 332 L HN 0.448 nan 8.230 nan 0.000 0.438 333 K N 1.109 121.640 120.400 0.218 0.000 2.316 333 K HA 0.162 4.481 4.320 -0.002 0.000 0.289 333 K C 0.532 177.224 176.600 0.153 0.000 1.070 333 K CA -0.566 55.806 56.287 0.142 0.000 0.928 333 K CB 1.262 33.818 32.500 0.094 0.000 1.039 333 K HN 0.335 nan 8.250 nan 0.000 0.480 334 R N 2.478 123.039 120.500 0.103 0.000 2.154 334 R HA -0.201 4.138 4.340 -0.002 0.000 0.248 334 R C 0.584 176.930 176.300 0.076 0.000 1.155 334 R CA 1.850 58.004 56.100 0.091 0.000 0.979 334 R CB -0.228 30.104 30.300 0.054 0.000 0.869 334 R HN 0.649 nan 8.270 nan 0.000 0.452 335 D N -0.751 119.678 120.400 0.049 0.000 2.264 335 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 335 D C 0.707 176.999 176.300 -0.013 0.000 0.966 335 D CA 0.993 55.003 54.000 0.016 0.000 0.864 335 D CB -0.244 40.556 40.800 0.001 0.000 0.933 335 D HN 0.341 nan 8.370 nan 0.000 0.499 336 N N -0.325 118.359 118.700 -0.026 0.000 2.398 336 N HA 0.076 4.814 4.740 -0.002 0.000 0.188 336 N C -0.214 175.222 175.510 -0.124 0.000 1.122 336 N CA -0.027 52.899 53.050 -0.206 0.000 0.866 336 N CB 0.453 38.625 38.487 -0.525 0.000 0.970 336 N HN 0.086 nan 8.380 nan 0.000 0.462 337 L N 1.066 122.350 121.223 0.101 0.000 2.298 337 L HA 0.473 4.812 4.340 -0.002 0.000 0.284 337 L C -1.384 175.540 176.870 0.089 0.000 1.013 337 L CA -0.514 54.438 54.840 0.186 0.000 0.824 337 L CB 0.811 43.018 42.059 0.246 0.000 1.221 337 L HN -0.075 nan 8.230 nan 0.000 0.418 338 L N 6.755 128.019 121.223 0.070 0.000 2.280 338 L HA 0.501 4.839 4.340 -0.002 0.000 0.287 338 L C -0.488 176.410 176.870 0.047 0.000 1.023 338 L CA -0.423 54.442 54.840 0.043 0.000 0.819 338 L CB 1.353 43.427 42.059 0.025 0.000 1.212 338 L HN 0.556 nan 8.230 nan 0.000 0.420 339 I N 3.290 123.883 120.570 0.039 0.000 2.304 339 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 339 I C 0.719 176.850 176.117 0.024 0.000 1.018 339 I CA -0.241 61.080 61.300 0.034 0.000 1.260 339 I CB 1.529 39.548 38.000 0.031 0.000 1.390 339 I HN 0.645 nan 8.210 nan 0.000 0.475 340 A N 5.352 128.186 122.820 0.023 0.000 2.296 340 A HA 0.221 4.540 4.320 -0.002 0.000 0.264 340 A C 0.450 178.042 177.584 0.014 0.000 1.097 340 A CA -0.550 51.497 52.037 0.018 0.000 0.811 340 A CB 0.244 19.255 19.000 0.018 0.000 1.072 340 A HN 0.800 nan 8.150 nan 0.000 0.495 341 D N 0.249 120.656 120.400 0.011 0.000 3.060 341 D HA 0.233 4.872 4.640 -0.002 0.000 0.245 341 D C -0.540 175.765 176.300 0.008 0.000 1.274 341 D CA 0.315 54.320 54.000 0.008 0.000 0.864 341 D CB -0.393 40.411 40.800 0.006 0.000 1.073 341 D HN 0.333 nan 8.370 nan 0.000 0.473 342 I N 0.316 120.892 120.570 0.011 0.000 2.447 342 I HA 0.192 4.361 4.170 -0.002 0.000 0.287 342 I C -0.199 175.927 176.117 0.015 0.000 1.023 342 I CA -0.818 60.490 61.300 0.013 0.000 1.083 342 I CB 2.388 40.398 38.000 0.016 0.000 1.245 342 I HN -0.066 nan 8.210 nan 0.000 0.434 343 E N 6.062 126.270 120.200 0.013 0.000 2.134 343 E HA 0.352 4.701 4.350 -0.002 0.000 0.278 343 E C 0.193 176.809 176.600 0.026 0.000 0.959 343 E CA -0.411 55.999 56.400 0.015 0.000 0.783 343 E CB 1.335 31.038 29.700 0.006 0.000 1.095 343 E HN 0.649 nan 8.360 nan 0.000 0.399 344 L N 3.032 124.277 121.223 0.036 0.000 2.209 344 L HA 0.305 4.643 4.340 -0.002 0.000 0.207 344 L C 1.132 178.036 176.870 0.057 0.000 1.094 344 L CA 0.629 55.495 54.840 0.044 0.000 0.790 344 L CB 0.096 42.182 42.059 0.045 0.000 0.932 344 L HN 0.612 nan 8.230 nan 0.000 0.447 345 G N -1.857 106.984 108.800 0.069 0.000 2.548 345 G HA2 0.468 4.427 3.960 -0.002 0.000 0.301 345 G HA3 0.468 4.427 3.960 -0.002 0.000 0.301 345 G C -1.367 173.588 174.900 0.091 0.000 1.349 345 G CA 0.052 45.206 45.100 0.090 0.000 0.792 345 G HN 0.105 nan 8.290 nan 0.000 0.481 346 C N -3.080 116.290 119.300 0.116 0.000 3.233 346 C HA 1.085 5.544 4.460 -0.002 0.000 0.347 346 C C 0.659 175.730 174.990 0.134 0.000 4.568 346 C CA 0.239 59.268 59.018 0.018 0.000 1.383 346 C CB 1.016 28.725 27.740 -0.051 0.000 5.156 346 C HN 2.853 nan 8.230 nan 0.000 0.454 347 G N 0.682 109.464 108.800 -0.029 0.000 2.347 347 G HA2 0.239 4.198 3.960 -0.002 0.000 0.341 347 G HA3 0.239 4.198 3.960 -0.002 0.000 0.341 347 G C -0.253 174.617 174.900 -0.051 0.000 1.287 347 G CA 0.566 45.731 45.100 0.108 0.000 0.984 347 G HN 1.614 nan 8.290 nan 0.000 0.526 348 N N -0.435 118.325 118.700 0.099 0.000 2.166 348 N HA -0.047 4.691 4.740 -0.002 0.000 0.186 348 N C 2.121 177.638 175.510 0.011 0.000 1.019 348 N CA 2.732 55.809 53.050 0.045 0.000 0.856 348 N CB -0.597 37.946 38.487 0.092 0.000 0.993 348 N HN 0.978 nan 8.380 nan 0.000 0.426 349 F N -0.882 119.073 119.950 0.008 0.000 2.373 349 F HA 0.269 4.795 4.527 -0.002 0.000 0.300 349 F C 1.211 177.015 175.800 0.007 0.000 1.080 349 F CA 0.232 58.236 58.000 0.007 0.000 1.417 349 F CB -0.714 38.288 39.000 0.003 0.000 1.070 349 F HN 0.313 nan 8.300 nan 0.000 0.546 350 G N -0.043 108.166 108.800 -0.985 0.000 2.217 350 G HA2 0.297 4.256 3.960 -0.002 0.000 0.126 350 G HA3 0.297 4.256 3.960 -0.002 0.000 0.126 350 G C -0.884 173.440 174.900 -0.959 0.000 1.293 350 G CA -0.179 44.478 45.100 -0.738 0.000 1.219 350 G HN 0.960 nan 8.290 nan 0.000 0.477 351 S N -1.490 113.835 115.700 -0.625 0.000 2.579 351 S HA 0.751 5.220 4.470 -0.002 0.000 0.272 351 S C -1.211 173.352 174.600 -0.062 0.000 1.141 351 S CA -0.222 57.780 58.200 -0.330 0.000 0.843 351 S CB 2.001 65.101 63.200 -0.166 0.000 1.122 351 S HN 1.503 nan 8.310 nan 0.000 0.468 352 V N 2.321 122.278 119.914 0.071 0.000 2.398 352 V HA 0.604 4.723 4.120 -0.002 0.000 0.286 352 V C 0.038 176.167 176.094 0.057 0.000 1.026 352 V CA -0.521 61.850 62.300 0.118 0.000 0.868 352 V CB 1.114 33.034 31.823 0.161 0.000 0.982 352 V HN 0.887 nan 8.190 nan 0.000 0.443 353 R N 2.971 123.497 120.500 0.044 0.000 2.854 353 R HA 0.576 4.915 4.340 -0.002 0.000 0.271 353 R C -0.785 175.534 176.300 0.031 0.000 0.996 353 R CA -0.837 55.281 56.100 0.029 0.000 0.961 353 R CB 2.393 32.704 30.300 0.019 0.000 1.182 353 R HN 0.745 nan 8.270 nan 0.000 0.479 354 Q N 0.363 120.179 119.800 0.027 0.000 2.222 354 Q HA 0.606 4.945 4.340 -0.002 0.000 0.252 354 Q C -0.681 175.337 176.000 0.029 0.000 0.926 354 Q CA -0.457 55.362 55.803 0.027 0.000 0.899 354 Q CB 1.760 30.512 28.738 0.024 0.000 1.250 354 Q HN 0.806 nan 8.270 nan 0.000 0.441 355 G N 0.469 109.290 108.800 0.035 0.000 2.561 355 G HA2 0.507 4.466 3.960 -0.002 0.000 0.310 355 G HA3 0.507 4.466 3.960 -0.002 0.000 0.310 355 G C -1.456 173.477 174.900 0.054 0.000 1.292 355 G CA -0.097 45.029 45.100 0.043 0.000 0.811 355 G HN 0.949 nan 8.290 nan 0.000 0.482 356 V N -2.656 117.299 119.914 0.069 0.000 2.962 356 V HA 0.885 5.004 4.120 -0.002 0.000 0.313 356 V C -1.446 174.732 176.094 0.140 0.000 1.099 356 V CA -1.175 61.175 62.300 0.083 0.000 0.971 356 V CB 1.713 33.563 31.823 0.045 0.000 1.028 356 V HN 1.278 nan 8.190 nan 0.000 0.430 357 Y N 2.077 122.379 120.300 0.002 0.000 2.442 357 Y HA 0.728 5.277 4.550 -0.002 0.000 0.344 357 Y C 0.236 176.137 175.900 0.002 0.000 0.976 357 Y CA -0.813 57.288 58.100 0.002 0.000 1.040 357 Y CB 2.030 40.489 38.460 -0.001 0.000 1.228 357 Y HN 0.849 nan 8.280 nan 0.000 0.451 363 Q N 2.680 122.474 119.800 -0.010 0.000 2.560 363 Q HA 0.372 4.710 4.340 -0.002 0.000 0.238 363 Q C -0.580 175.438 176.000 0.029 0.000 1.079 363 Q CA -0.337 55.464 55.803 -0.003 0.000 0.866 363 Q CB 0.580 29.314 28.738 -0.007 0.000 1.153 363 Q HN 0.357 nan 8.270 nan 0.000 0.530 364 I N -1.406 119.198 120.570 0.056 0.000 2.634 364 I HA 0.222 4.390 4.170 -0.002 0.000 0.284 364 I C -0.251 175.909 176.117 0.071 0.000 1.124 364 I CA -0.612 60.728 61.300 0.067 0.000 1.417 364 I CB 0.710 38.761 38.000 0.085 0.000 1.396 364 I HN 0.218 nan 8.210 nan 0.000 0.571 365 D N 6.195 126.624 120.400 0.049 0.000 2.382 365 D HA 0.390 5.029 4.640 -0.002 0.000 0.245 365 D C 0.149 176.472 176.300 0.038 0.000 1.120 365 D CA 0.067 54.092 54.000 0.041 0.000 0.890 365 D CB 1.842 42.658 40.800 0.028 0.000 1.201 365 D HN 0.574 nan 8.370 nan 0.000 0.433 366 V N -2.172 117.765 119.914 0.039 0.000 3.159 366 V HA 0.888 5.007 4.120 -0.002 0.000 0.308 366 V C -0.896 175.208 176.094 0.016 0.000 1.190 366 V CA -1.260 61.053 62.300 0.022 0.000 1.037 366 V CB 1.761 33.599 31.823 0.027 0.000 1.060 366 V HN 0.587 nan 8.190 nan 0.000 0.437 367 A N 2.856 125.678 122.820 0.004 0.000 2.330 367 A HA 0.930 5.249 4.320 -0.002 0.000 0.327 367 A C -0.665 176.927 177.584 0.013 0.000 1.155 367 A CA -0.680 51.365 52.037 0.013 0.000 0.803 367 A CB 0.728 19.735 19.000 0.011 0.000 1.208 367 A HN 0.961 nan 8.150 nan 0.000 0.477 368 I N 2.044 122.631 120.570 0.028 0.000 2.411 368 I HA 0.298 4.466 4.170 -0.002 0.000 0.284 368 I C 0.162 176.314 176.117 0.058 0.000 1.012 368 I CA -0.353 60.965 61.300 0.029 0.000 1.119 368 I CB 1.823 39.839 38.000 0.027 0.000 1.261 368 I HN 0.650 nan 8.210 nan 0.000 0.448 369 K N 6.491 126.936 120.400 0.075 0.000 2.250 369 K HA 0.431 4.750 4.320 -0.002 0.000 0.285 369 K C -1.078 175.596 176.600 0.123 0.000 1.097 369 K CA -0.343 56.036 56.287 0.154 0.000 0.913 369 K CB 0.729 33.324 32.500 0.159 0.000 1.179 369 K HN 0.433 nan 8.250 nan 0.000 0.462 370 V N 6.765 126.731 119.914 0.087 0.000 2.350 370 V HA 0.200 4.319 4.120 -0.002 0.000 0.276 370 V C 0.408 176.510 176.094 0.013 0.000 1.028 370 V CA -0.843 61.480 62.300 0.038 0.000 0.860 370 V CB 1.046 32.871 31.823 0.004 0.000 0.990 370 V HN 0.742 nan 8.190 nan 0.000 0.453 371 L N 4.678 125.929 121.223 0.047 0.000 2.485 371 L HA 0.185 4.524 4.340 -0.002 0.000 0.275 371 L C 1.061 177.918 176.870 -0.022 0.000 1.207 371 L CA 0.013 54.876 54.840 0.038 0.000 0.855 371 L CB 0.214 42.310 42.059 0.063 0.000 1.114 371 L HN 0.536 nan 8.230 nan 0.000 0.485 372 K N 1.907 122.274 120.400 -0.054 0.000 2.542 372 K HA -0.152 4.167 4.320 -0.002 0.000 0.276 372 K C 0.692 177.276 176.600 -0.025 0.000 0.963 372 K CA 0.350 56.600 56.287 -0.062 0.000 0.975 372 K CB 0.805 33.270 32.500 -0.059 0.000 0.901 372 K HN 0.541 nan 8.250 nan 0.000 0.506 373 Q N 1.860 121.645 119.800 -0.025 0.000 2.061 373 Q HA -0.068 4.270 4.340 -0.002 0.000 0.204 373 Q C 0.568 176.566 176.000 -0.004 0.000 0.984 373 Q CA 2.113 57.909 55.803 -0.012 0.000 0.846 373 Q CB -0.483 28.247 28.738 -0.013 0.000 0.902 373 Q HN 0.716 nan 8.270 nan 0.000 0.421 374 G N 1.123 109.920 108.800 -0.005 0.000 3.343 374 G HA2 0.347 4.306 3.960 -0.002 0.000 0.279 374 G HA3 0.347 4.306 3.960 -0.002 0.000 0.279 374 G C -0.682 174.222 174.900 0.007 0.000 0.919 374 G CA -0.209 44.892 45.100 0.001 0.000 1.812 374 G HN 0.161 nan 8.290 nan 0.000 0.584 375 T N 0.756 115.317 114.554 0.012 0.000 2.912 375 T HA 0.479 4.827 4.350 -0.002 0.000 0.280 375 T C -0.024 174.689 174.700 0.022 0.000 0.989 375 T CA -0.391 61.722 62.100 0.021 0.000 0.995 375 T CB 1.847 70.732 68.868 0.028 0.000 1.077 375 T HN 0.453 nan 8.240 nan 0.000 0.531 376 E N 0.099 120.315 120.200 0.027 0.000 2.336 376 E HA 0.263 4.612 4.350 -0.002 0.000 0.267 376 E C 0.835 177.451 176.600 0.027 0.000 0.906 376 E CA -0.917 55.498 56.400 0.025 0.000 0.781 376 E CB 1.905 31.620 29.700 0.024 0.000 1.261 376 E HN 0.633 nan 8.360 nan 0.000 0.436 377 K N 0.704 121.118 120.400 0.024 0.000 2.049 377 K HA -0.324 3.995 4.320 -0.002 0.000 0.219 377 K C 1.912 178.527 176.600 0.025 0.000 1.056 377 K CA 2.004 58.306 56.287 0.024 0.000 0.946 377 K CB -0.616 31.896 32.500 0.020 0.000 0.723 377 K HN 0.443 nan 8.250 nan 0.000 0.453 378 A N 2.381 125.215 122.820 0.024 0.000 1.896 378 A HA -0.281 4.037 4.320 -0.002 0.000 0.220 378 A C 1.936 179.536 177.584 0.027 0.000 1.206 378 A CA 2.364 54.415 52.037 0.024 0.000 0.647 378 A CB -0.867 18.147 19.000 0.025 0.000 0.828 378 A HN 0.544 nan 8.150 nan 0.000 0.455 379 D N -1.033 119.388 120.400 0.034 0.000 2.178 379 D HA -0.077 4.561 4.640 -0.002 0.000 0.202 379 D C 1.858 178.183 176.300 0.042 0.000 0.974 379 D CA 1.724 55.750 54.000 0.043 0.000 0.841 379 D CB -0.641 40.194 40.800 0.057 0.000 0.953 379 D HN 0.448 nan 8.370 nan 0.000 0.478 380 T N 1.055 115.632 114.554 0.038 0.000 2.951 380 T HA -0.062 4.287 4.350 -0.002 0.000 0.268 380 T C 1.781 176.500 174.700 0.032 0.000 1.073 380 T CA 0.749 62.873 62.100 0.040 0.000 1.134 380 T CB 0.067 68.959 68.868 0.040 0.000 0.884 380 T HN 0.280 nan 8.240 nan 0.000 0.479 381 E N 1.015 121.231 120.200 0.026 0.000 2.112 381 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 381 E C 2.284 178.889 176.600 0.008 0.000 0.979 381 E CA 0.711 57.122 56.400 0.018 0.000 0.814 381 E CB 0.011 29.720 29.700 0.015 0.000 0.762 381 E HN 0.576 nan 8.360 nan 0.000 0.460 382 E N 1.011 121.216 120.200 0.008 0.000 2.017 382 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 382 E C 2.154 178.749 176.600 -0.008 0.000 0.997 382 E CA 1.203 57.601 56.400 -0.003 0.000 0.804 382 E CB -0.223 29.476 29.700 -0.001 0.000 0.757 382 E HN 0.202 nan 8.360 nan 0.000 0.448 383 M N 0.281 119.883 119.600 0.003 0.000 2.144 383 M HA -0.233 4.246 4.480 -0.002 0.000 0.260 383 M C 2.282 178.572 176.300 -0.017 0.000 1.067 383 M CA 1.373 56.672 55.300 -0.002 0.000 1.095 383 M CB -0.001 32.613 32.600 0.024 0.000 1.365 383 M HN 0.098 nan 8.290 nan 0.000 0.406 384 M N 0.382 119.977 119.600 -0.009 0.000 2.159 384 M HA -0.135 4.344 4.480 -0.002 0.000 0.263 384 M C 1.933 178.215 176.300 -0.030 0.000 1.063 384 M CA 1.864 57.151 55.300 -0.022 0.000 1.110 384 M CB -0.416 32.186 32.600 0.003 0.000 1.374 384 M HN 0.224 nan 8.290 nan 0.000 0.411 385 R N -0.924 119.565 120.500 -0.019 0.000 2.073 385 R HA -0.116 4.222 4.340 -0.002 0.000 0.229 385 R C 2.191 178.478 176.300 -0.022 0.000 1.120 385 R CA 1.521 57.611 56.100 -0.016 0.000 0.967 385 R CB -0.541 29.751 30.300 -0.014 0.000 0.862 385 R HN 0.556 nan 8.270 nan 0.000 0.436 386 E N 1.234 121.417 120.200 -0.028 0.000 2.058 386 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 386 E C 1.964 178.526 176.600 -0.063 0.000 0.997 386 E CA 1.440 57.821 56.400 -0.032 0.000 0.801 386 E CB -0.094 29.588 29.700 -0.031 0.000 0.746 386 E HN 0.348 nan 8.360 nan 0.000 0.450 387 A N 0.956 123.733 122.820 -0.072 0.000 1.940 387 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 387 A C 2.175 179.699 177.584 -0.100 0.000 1.176 387 A CA 1.912 53.883 52.037 -0.109 0.000 0.631 387 A CB -0.729 18.192 19.000 -0.132 0.000 0.814 387 A HN 0.502 nan 8.150 nan 0.000 0.446 388 Q N -0.517 119.245 119.800 -0.062 0.000 2.119 388 Q HA -0.102 4.237 4.340 -0.002 0.000 0.201 388 Q C 1.964 177.949 176.000 -0.024 0.000 0.972 388 Q CA 1.450 57.243 55.803 -0.017 0.000 0.847 388 Q CB -0.201 28.534 28.738 -0.004 0.000 0.903 388 Q HN 0.739 nan 8.270 nan 0.000 0.433 389 I N 0.163 120.696 120.570 -0.061 0.000 2.252 389 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 389 I C 2.386 178.286 176.117 -0.361 0.000 1.102 389 I CA 1.019 62.232 61.300 -0.146 0.000 1.385 389 I CB -0.218 37.723 38.000 -0.098 0.000 1.064 389 I HN 0.329 nan 8.210 nan 0.000 0.414 390 M N -0.617 118.780 119.600 -0.339 0.000 2.213 390 M HA -0.252 4.226 4.480 -0.002 0.000 0.263 390 M C 2.342 178.507 176.300 -0.225 0.000 1.062 390 M CA 1.669 56.715 55.300 -0.422 0.000 1.105 390 M CB -0.805 31.598 32.600 -0.329 0.000 1.385 390 M HN 0.312 nan 8.290 nan 0.000 0.417 391 H N 0.093 119.021 119.070 -0.238 0.000 2.456 391 H HA -0.146 4.409 4.556 -0.002 0.000 0.296 391 H C 1.809 177.047 175.328 -0.149 0.000 1.079 391 H CA 1.054 56.998 56.048 -0.172 0.000 1.322 391 H CB 0.310 29.989 29.762 -0.137 0.000 1.388 391 H HN 0.482 nan 8.280 nan 0.000 0.538 392 Q N 0.099 119.822 119.800 -0.129 0.000 2.389 392 Q HA 0.086 4.425 4.340 -0.002 0.000 0.204 392 Q C -0.022 175.900 176.000 -0.130 0.000 0.944 392 Q CA 0.120 55.832 55.803 -0.150 0.000 0.908 392 Q CB 0.498 29.184 28.738 -0.087 0.000 1.002 392 Q HN 0.438 nan 8.270 nan 0.000 0.493 393 L N 1.317 122.423 121.223 -0.194 0.000 2.276 393 L HA 0.273 4.612 4.340 -0.002 0.000 0.286 393 L C -0.556 176.287 176.870 -0.045 0.000 1.061 393 L CA -0.506 54.291 54.840 -0.072 0.000 0.807 393 L CB 0.860 42.764 42.059 -0.259 0.000 1.177 393 L HN -0.094 nan 8.230 nan 0.000 0.429 394 D N 3.186 123.590 120.400 0.007 0.000 2.375 394 D HA 0.328 4.967 4.640 -0.002 0.000 0.259 394 D C -0.970 175.080 176.300 -0.416 0.000 1.235 394 D CA -0.250 53.667 54.000 -0.138 0.000 0.924 394 D CB 0.801 41.572 40.800 -0.049 0.000 1.143 394 D HN 0.507 nan 8.370 nan 0.000 0.529 395 N N 2.659 121.098 118.700 -0.436 0.000 2.405 395 N HA 0.413 5.151 4.740 -0.002 0.000 0.274 395 N C -2.327 172.978 175.510 -0.343 0.000 1.170 395 N CA -1.538 51.188 53.050 -0.541 0.000 0.848 395 N CB 2.261 40.248 38.487 -0.834 0.000 1.629 395 N HN -0.040 nan 8.380 nan 0.000 0.481 396 P HA -0.004 nan 4.420 nan 0.000 0.219 396 P C -0.229 176.773 177.300 -0.497 0.000 1.150 396 P CA 1.261 64.070 63.100 -0.486 0.000 0.814 396 P CB 0.047 31.289 31.700 -0.763 0.000 0.787 397 Y N -0.905 119.387 120.300 -0.013 0.000 2.645 397 Y HA 0.335 4.884 4.550 -0.002 0.000 0.307 397 Y C 0.708 176.590 175.900 -0.029 0.000 1.151 397 Y CA -0.428 57.660 58.100 -0.020 0.000 1.291 397 Y CB -0.348 38.087 38.460 -0.041 0.000 1.135 397 Y HN -0.122 nan 8.280 nan 0.000 0.523 398 I N -0.167 120.415 120.570 0.021 0.000 2.607 398 I HA 0.208 4.377 4.170 -0.002 0.000 0.290 398 I C -0.700 175.426 176.117 0.016 0.000 1.129 398 I CA -1.257 60.097 61.300 0.090 0.000 1.042 398 I CB 2.376 40.444 38.000 0.113 0.000 1.242 398 I HN -0.319 nan 8.210 nan 0.000 0.421 399 V N 6.501 126.458 119.914 0.071 0.000 2.509 399 V HA 0.061 4.180 4.120 -0.002 0.000 0.297 399 V C 0.772 176.848 176.094 -0.030 0.000 1.014 399 V CA 0.151 62.453 62.300 0.004 0.000 1.127 399 V CB -0.143 31.705 31.823 0.042 0.000 0.925 399 V HN 0.631 nan 8.190 nan 0.000 0.480 400 R N 3.521 123.977 120.500 -0.073 0.000 2.490 400 R HA 0.404 4.742 4.340 -0.002 0.000 0.278 400 R C -0.412 175.827 176.300 -0.101 0.000 1.069 400 R CA -0.871 55.171 56.100 -0.096 0.000 1.080 400 R CB 1.012 31.260 30.300 -0.087 0.000 1.030 400 R HN 0.537 nan 8.270 nan 0.000 0.491 401 L N 3.714 124.860 121.223 -0.129 0.000 2.290 401 L HA 0.131 4.470 4.340 -0.002 0.000 0.284 401 L C 0.715 177.485 176.870 -0.167 0.000 1.078 401 L CA 0.249 54.998 54.840 -0.151 0.000 0.815 401 L CB 0.703 42.653 42.059 -0.182 0.000 1.162 401 L HN 0.609 nan 8.230 nan 0.000 0.435 402 I N 3.649 124.108 120.570 -0.185 0.000 2.585 402 I HA 0.351 4.519 4.170 -0.002 0.000 0.254 402 I C 1.172 177.120 176.117 -0.282 0.000 1.129 402 I CA 1.031 62.197 61.300 -0.223 0.000 1.455 402 I CB -1.354 36.479 38.000 -0.278 0.000 1.111 402 I HN 0.796 nan 8.210 nan 0.000 0.433 403 G N 0.205 108.830 108.800 -0.292 0.000 2.324 403 G HA2 0.372 4.331 3.960 -0.002 0.000 0.293 403 G HA3 0.372 4.331 3.960 -0.002 0.000 0.293 403 G C -1.326 173.419 174.900 -0.258 0.000 1.297 403 G CA -0.107 44.810 45.100 -0.305 0.000 0.853 403 G HN 0.077 nan 8.290 nan 0.000 0.535 404 V N -3.024 116.738 119.914 -0.254 0.000 2.667 404 V HA 0.842 4.961 4.120 -0.002 0.000 0.308 404 V C -0.065 176.025 176.094 -0.007 0.000 1.048 404 V CA -0.950 61.250 62.300 -0.166 0.000 0.928 404 V CB 1.217 32.883 31.823 -0.261 0.000 1.004 404 V HN 1.570 nan 8.190 nan 0.000 0.444 405 C N 4.191 123.527 119.300 0.060 0.000 2.397 405 C HA 0.580 5.039 4.460 -0.002 0.000 0.325 405 C C -0.357 174.717 174.990 0.140 0.000 1.201 405 C CA -0.189 58.906 59.018 0.129 0.000 1.377 405 C CB 0.897 28.677 27.740 0.066 0.000 2.038 405 C HN 1.124 nan 8.230 nan 0.000 0.457 406 Q N 4.299 124.199 119.800 0.167 0.000 2.430 406 Q HA 0.640 4.979 4.340 -0.002 0.000 0.245 406 Q C -0.058 175.964 176.000 0.037 0.000 1.021 406 Q CA 0.025 55.886 55.803 0.096 0.000 0.867 406 Q CB 1.076 29.856 28.738 0.071 0.000 1.210 406 Q HN 0.965 nan 8.270 nan 0.000 0.487 407 A N 3.400 126.242 122.820 0.036 0.000 2.905 407 A HA 0.180 4.498 4.320 -0.002 0.000 0.193 407 A C 0.626 178.219 177.584 0.016 0.000 1.268 407 A CA 0.011 52.061 52.037 0.021 0.000 1.416 407 A CB 0.063 19.081 19.000 0.030 0.000 1.753 407 A HN 0.757 nan 8.150 nan 0.000 0.583 408 E N 1.011 121.221 120.200 0.016 0.000 2.516 408 E HA 0.367 4.715 4.350 -0.002 0.000 0.199 408 E C 0.242 176.850 176.600 0.013 0.000 1.069 408 E CA 0.978 57.384 56.400 0.011 0.000 0.876 408 E CB -0.014 29.692 29.700 0.009 0.000 0.843 408 E HN 1.194 nan 8.360 nan 0.000 0.530 409 A N 0.282 123.114 122.820 0.020 0.000 2.549 409 A HA 0.409 4.728 4.320 -0.002 0.000 0.291 409 A C -1.744 175.863 177.584 0.037 0.000 1.034 409 A CA -0.858 51.193 52.037 0.024 0.000 0.655 409 A CB 0.457 19.467 19.000 0.017 0.000 1.299 409 A HN 0.112 nan 8.150 nan 0.000 0.427 410 L N 1.202 122.451 121.223 0.044 0.000 2.367 410 L HA 0.757 5.096 4.340 -0.002 0.000 0.275 410 L C -0.204 176.698 176.870 0.053 0.000 1.129 410 L CA 0.713 55.588 54.840 0.059 0.000 0.839 410 L CB -0.006 42.090 42.059 0.061 0.000 1.133 410 L HN 0.650 nan 8.230 nan 0.000 0.453 411 M N 6.167 125.797 119.600 0.051 0.000 2.386 411 M HA 0.372 4.851 4.480 -0.002 0.000 0.293 411 M C -1.180 175.127 176.300 0.011 0.000 1.120 411 M CA -0.432 54.890 55.300 0.037 0.000 0.909 411 M CB 2.206 34.825 32.600 0.033 0.000 1.661 411 M HN 0.384 nan 8.290 nan 0.000 0.452 412 L N 3.785 125.013 121.223 0.009 0.000 2.259 412 L HA 0.505 4.844 4.340 -0.002 0.000 0.288 412 L C -1.027 175.818 176.870 -0.042 0.000 1.051 412 L CA -0.765 54.058 54.840 -0.028 0.000 0.824 412 L CB 1.032 43.083 42.059 -0.014 0.000 1.206 412 L HN 0.484 nan 8.230 nan 0.000 0.429 413 V N 6.282 126.141 119.914 -0.092 0.000 2.364 413 V HA 0.417 4.536 4.120 -0.002 0.000 0.272 413 V C 0.370 176.385 176.094 -0.131 0.000 1.036 413 V CA -0.322 61.909 62.300 -0.116 0.000 0.880 413 V CB 1.203 32.905 31.823 -0.202 0.000 0.991 413 V HN 0.755 nan 8.190 nan 0.000 0.460 414 M N 2.761 122.309 119.600 -0.087 0.000 2.631 414 M HA 0.690 5.168 4.480 -0.002 0.000 0.288 414 M C -0.321 175.944 176.300 -0.059 0.000 1.260 414 M CA -0.908 54.343 55.300 -0.082 0.000 0.842 414 M CB 2.210 34.775 32.600 -0.058 0.000 1.743 414 M HN 0.682 nan 8.290 nan 0.000 0.461 415 E N 1.316 121.480 120.200 -0.059 0.000 2.459 415 E HA 0.231 4.580 4.350 -0.002 0.000 0.264 415 E C -0.960 175.616 176.600 -0.041 0.000 1.055 415 E CA -0.326 56.047 56.400 -0.045 0.000 0.957 415 E CB 0.627 30.294 29.700 -0.054 0.000 0.952 415 E HN 0.680 nan 8.360 nan 0.000 0.448 416 M N 1.946 121.527 119.600 -0.032 0.000 2.264 416 M HA 0.402 4.881 4.480 -0.002 0.000 0.352 416 M C -1.264 175.002 176.300 -0.056 0.000 1.173 416 M CA -0.182 55.101 55.300 -0.030 0.000 1.075 416 M CB 1.649 34.244 32.600 -0.008 0.000 1.621 416 M HN 0.587 nan 8.290 nan 0.000 0.457 417 A N 4.107 126.889 122.820 -0.063 0.000 2.664 417 A HA 0.563 4.882 4.320 -0.002 0.000 0.338 417 A C 0.923 178.470 177.584 -0.061 0.000 1.280 417 A CA -0.283 51.696 52.037 -0.097 0.000 0.809 417 A CB -0.446 18.476 19.000 -0.130 0.000 1.114 417 A HN 1.114 nan 8.150 nan 0.000 0.479 418 G N 1.760 110.535 108.800 -0.042 0.000 2.503 418 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.221 418 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.221 418 G C 1.468 176.364 174.900 -0.007 0.000 1.131 418 G CA 1.475 46.566 45.100 -0.014 0.000 0.756 418 G HN 1.026 nan 8.290 nan 0.000 0.572 419 G N 0.381 109.156 108.800 -0.041 0.000 2.469 419 G HA2 0.284 4.243 3.960 -0.002 0.000 0.220 419 G HA3 0.284 4.243 3.960 -0.002 0.000 0.220 419 G C 1.150 176.057 174.900 0.012 0.000 1.136 419 G CA 1.203 46.279 45.100 -0.040 0.000 0.759 419 G HN 1.695 nan 8.290 nan 0.000 0.562 420 G N -1.102 107.688 108.800 -0.017 0.000 2.660 420 G HA2 0.012 3.971 3.960 -0.002 0.000 0.247 420 G HA3 0.012 3.971 3.960 -0.002 0.000 0.247 420 G C -2.917 172.004 174.900 0.035 0.000 1.328 420 G CA -0.472 44.646 45.100 0.031 0.000 0.884 420 G HN 0.357 nan 8.290 nan 0.000 0.531 421 P HA 0.231 nan 4.420 nan 0.000 0.265 421 P C 1.236 178.676 177.300 0.234 0.000 1.193 421 P CA -0.327 62.878 63.100 0.176 0.000 0.765 421 P CB 0.633 32.541 31.700 0.346 0.000 0.823 422 L N 4.697 126.017 121.223 0.162 0.000 2.012 422 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 422 L C 2.361 179.421 176.870 0.317 0.000 1.073 422 L CA 2.133 57.067 54.840 0.157 0.000 0.748 422 L CB -1.283 40.810 42.059 0.056 0.000 0.891 422 L HN 0.548 nan 8.230 nan 0.000 0.431 423 H N -0.648 118.491 119.070 0.115 0.000 2.326 423 H HA -0.120 4.434 4.556 -0.002 0.000 0.301 423 H C 1.949 177.356 175.328 0.131 0.000 1.081 423 H CA 1.851 57.974 56.048 0.125 0.000 1.334 423 H CB -0.898 28.947 29.762 0.139 0.000 1.385 423 H HN 0.360 nan 8.280 nan 0.000 0.504 424 K N -0.253 120.023 120.400 -0.207 0.000 2.209 424 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 424 K C 2.064 178.679 176.600 0.024 0.000 1.048 424 K CA 1.103 57.274 56.287 -0.193 0.000 0.940 424 K CB -0.236 32.147 32.500 -0.196 0.000 0.729 424 K HN 0.200 nan 8.250 nan 0.000 0.451 425 F N 1.220 121.170 119.950 0.000 0.000 2.186 425 F HA -0.086 4.439 4.527 -0.002 0.000 0.299 425 F C 1.524 177.342 175.800 0.030 0.000 1.090 425 F CA 1.175 59.182 58.000 0.012 0.000 1.307 425 F CB 0.106 39.117 39.000 0.018 0.000 1.019 425 F HN -0.121 nan 8.300 nan 0.000 0.489 426 L N -0.198 121.116 121.223 0.151 0.000 2.492 426 L HA 0.058 4.397 4.340 -0.002 0.000 0.223 426 L C 0.544 177.486 176.870 0.120 0.000 1.132 426 L CA -0.291 54.625 54.840 0.127 0.000 0.850 426 L CB -0.315 41.828 42.059 0.140 0.000 0.966 426 L HN -0.237 nan 8.230 nan 0.000 0.454 427 V N 1.599 121.538 119.914 0.041 0.000 2.584 427 V HA 0.023 4.142 4.120 -0.002 0.000 0.303 427 V C 1.425 177.500 176.094 -0.032 0.000 1.035 427 V CA 1.106 63.418 62.300 0.019 0.000 1.172 427 V CB 0.162 31.974 31.823 -0.018 0.000 0.896 427 V HN 0.658 nan 8.190 nan 0.000 0.486 428 G N 4.636 113.415 108.800 -0.035 0.000 2.283 428 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.280 428 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.280 428 G C 0.419 175.244 174.900 -0.124 0.000 1.029 428 G CA 0.694 45.743 45.100 -0.086 0.000 0.840 428 G HN 0.798 nan 8.290 nan 0.000 0.505 429 K N -0.993 119.327 120.400 -0.134 0.000 2.676 429 K HA 0.232 4.551 4.320 -0.002 0.000 0.205 429 K C 1.762 178.208 176.600 -0.257 0.000 1.084 429 K CA -0.363 55.833 56.287 -0.152 0.000 1.057 429 K CB 0.529 32.950 32.500 -0.132 0.000 0.791 429 K HN 0.267 nan 8.250 nan 0.000 0.484 430 R N 1.323 121.490 120.500 -0.554 0.000 2.193 430 R HA -0.096 4.243 4.340 -0.002 0.000 0.229 430 R C 0.736 176.823 176.300 -0.356 0.000 1.110 430 R CA 1.372 56.957 56.100 -0.858 0.000 0.988 430 R CB 0.357 30.148 30.300 -0.848 0.000 0.871 430 R HN 0.068 nan 8.270 nan 0.000 0.458 431 E N -0.407 119.659 120.200 -0.223 0.000 2.474 431 E HA -0.051 4.298 4.350 -0.002 0.000 0.195 431 E C 0.762 177.314 176.600 -0.080 0.000 1.039 431 E CA 0.380 56.705 56.400 -0.126 0.000 0.881 431 E CB 0.750 30.386 29.700 -0.106 0.000 0.970 431 E HN 0.519 nan 8.360 nan 0.000 0.486 432 E N 0.052 120.204 120.200 -0.080 0.000 2.332 432 E HA 0.140 4.489 4.350 -0.002 0.000 0.202 432 E C 0.057 176.658 176.600 0.002 0.000 0.877 432 E CA 0.126 56.498 56.400 -0.046 0.000 0.979 432 E CB 0.693 30.346 29.700 -0.079 0.000 0.969 432 E HN 0.028 nan 8.360 nan 0.000 0.495 433 I N 4.122 124.718 120.570 0.044 0.000 2.405 433 I HA 0.311 4.479 4.170 -0.002 0.000 0.280 433 I C -2.292 173.944 176.117 0.198 0.000 1.027 433 I CA -2.398 58.984 61.300 0.136 0.000 1.161 433 I CB 1.466 39.592 38.000 0.211 0.000 1.300 433 I HN -0.011 nan 8.210 nan 0.000 0.463 434 P HA 0.067 nan 4.420 nan 0.000 0.273 434 P C 1.116 178.526 177.300 0.182 0.000 1.250 434 P CA -0.252 62.935 63.100 0.144 0.000 0.793 434 P CB 1.528 33.285 31.700 0.096 0.000 1.011 435 V N 0.873 120.887 119.914 0.166 0.000 2.469 435 V HA -0.240 3.879 4.120 -0.002 0.000 0.251 435 V C 2.721 178.882 176.094 0.112 0.000 1.064 435 V CA 2.702 65.079 62.300 0.127 0.000 1.066 435 V CB -1.691 30.191 31.823 0.099 0.000 0.667 435 V HN 0.737 nan 8.190 nan 0.000 0.461 436 S N 0.150 115.924 115.700 0.124 0.000 2.383 436 S HA -0.270 4.199 4.470 -0.002 0.000 0.227 436 S C 1.817 176.559 174.600 0.236 0.000 1.026 436 S CA 1.925 60.225 58.200 0.166 0.000 0.981 436 S CB -0.862 62.410 63.200 0.120 0.000 0.818 436 S HN 0.746 nan 8.310 nan 0.000 0.472 437 N N 0.635 119.442 118.700 0.177 0.000 2.216 437 N HA -0.045 4.694 4.740 -0.002 0.000 0.183 437 N C 1.566 177.130 175.510 0.089 0.000 1.017 437 N CA 1.019 54.166 53.050 0.161 0.000 0.861 437 N CB -0.106 38.465 38.487 0.140 0.000 0.986 437 N HN 0.276 nan 8.380 nan 0.000 0.428 438 V N 1.146 121.097 119.914 0.061 0.000 2.343 438 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 438 V C 2.353 178.437 176.094 -0.018 0.000 1.051 438 V CA 1.884 64.172 62.300 -0.020 0.000 1.036 438 V CB -0.825 30.924 31.823 -0.123 0.000 0.654 438 V HN 0.431 nan 8.190 nan 0.000 0.451 439 A N -0.697 122.146 122.820 0.039 0.000 2.015 439 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 439 A C 2.266 179.788 177.584 -0.103 0.000 1.163 439 A CA 1.677 53.749 52.037 0.060 0.000 0.646 439 A CB -0.395 18.720 19.000 0.191 0.000 0.806 439 A HN 0.636 nan 8.150 nan 0.000 0.448 440 E N 0.084 120.147 120.200 -0.229 0.000 2.028 440 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 440 E C 1.883 178.296 176.600 -0.311 0.000 0.988 440 E CA 1.150 57.155 56.400 -0.657 0.000 0.799 440 E CB -0.202 29.338 29.700 -0.267 0.000 0.755 440 E HN 0.631 nan 8.360 nan 0.000 0.447 441 L N 0.680 121.822 121.223 -0.135 0.000 2.046 441 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 441 L C 2.631 179.455 176.870 -0.077 0.000 1.077 441 L CA 0.817 55.601 54.840 -0.093 0.000 0.747 441 L CB -0.353 41.666 42.059 -0.067 0.000 0.896 441 L HN 0.236 nan 8.230 nan 0.000 0.432 442 L N -1.105 120.097 121.223 -0.035 0.000 2.141 442 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 442 L C 2.671 179.620 176.870 0.131 0.000 1.094 442 L CA 1.079 55.955 54.840 0.059 0.000 0.763 442 L CB -0.720 41.364 42.059 0.042 0.000 0.908 442 L HN 0.416 nan 8.230 nan 0.000 0.437 443 H N 0.143 119.154 119.070 -0.098 0.000 2.357 443 H HA -0.153 4.402 4.556 -0.002 0.000 0.301 443 H C 2.126 177.318 175.328 -0.226 0.000 1.082 443 H CA 1.442 57.418 56.048 -0.120 0.000 1.342 443 H CB 0.341 29.961 29.762 -0.236 0.000 1.389 443 H HN 0.437 nan 8.280 nan 0.000 0.511 444 Q N 0.152 119.657 119.800 -0.492 0.000 2.084 444 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 444 Q C 2.615 178.277 176.000 -0.563 0.000 0.978 444 Q CA 1.493 56.773 55.803 -0.872 0.000 0.844 444 Q CB 0.177 28.503 28.738 -0.685 0.000 0.898 444 Q HN 0.293 nan 8.270 nan 0.000 0.426 445 V N 1.171 120.953 119.914 -0.218 0.000 2.407 445 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 445 V C 2.479 178.477 176.094 -0.159 0.000 1.055 445 V CA 1.982 64.238 62.300 -0.074 0.000 1.049 445 V CB -0.786 31.100 31.823 0.106 0.000 0.662 445 V HN 0.492 nan 8.190 nan 0.000 0.455 446 S N -0.548 115.047 115.700 -0.175 0.000 2.402 446 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 446 S C 1.951 176.383 174.600 -0.280 0.000 1.021 446 S CA 1.633 59.625 58.200 -0.346 0.000 0.974 446 S CB -0.450 62.649 63.200 -0.170 0.000 0.800 446 S HN 0.525 nan 8.310 nan 0.000 0.484 447 M N 1.239 120.662 119.600 -0.294 0.000 2.200 447 M HA 0.078 4.557 4.480 -0.002 0.000 0.265 447 M C 2.567 178.849 176.300 -0.029 0.000 1.066 447 M CA 1.333 56.526 55.300 -0.178 0.000 1.127 447 M CB -0.877 31.543 32.600 -0.300 0.000 1.379 447 M HN 0.580 nan 8.290 nan 0.000 0.420 448 G N 0.362 109.144 108.800 -0.028 0.000 2.421 448 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.216 448 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.216 448 G C 1.431 176.336 174.900 0.007 0.000 1.171 448 G CA 0.629 45.783 45.100 0.091 0.000 0.775 448 G HN 0.236 nan 8.290 nan 0.000 0.543 449 M N 0.603 120.026 119.600 -0.295 0.000 2.229 449 M HA 0.054 4.532 4.480 -0.002 0.000 0.264 449 M C 2.259 178.250 176.300 -0.515 0.000 1.063 449 M CA 1.021 55.919 55.300 -0.670 0.000 1.114 449 M CB -0.913 30.666 32.600 -1.702 0.000 1.387 449 M HN 0.319 nan 8.290 nan 0.000 0.420 450 K N -0.401 119.830 120.400 -0.281 0.000 2.057 450 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 450 K C 2.173 178.823 176.600 0.083 0.000 1.049 450 K CA 1.476 57.769 56.287 0.009 0.000 0.931 450 K CB -0.339 32.198 32.500 0.061 0.000 0.714 450 K HN 0.251 nan 8.250 nan 0.000 0.440 451 Y N 1.223 121.517 120.300 -0.010 0.000 2.114 451 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 451 Y C 1.905 177.848 175.900 0.071 0.000 1.143 451 Y CA 1.400 59.523 58.100 0.038 0.000 1.135 451 Y CB -0.459 38.025 38.460 0.040 0.000 0.980 451 Y HN 0.029 nan 8.280 nan 0.000 0.499 452 L N 1.076 122.324 121.223 0.040 0.000 2.043 452 L HA -0.243 4.095 4.340 -0.002 0.000 0.212 452 L C 2.574 179.497 176.870 0.088 0.000 1.075 452 L CA 2.338 57.210 54.840 0.054 0.000 0.752 452 L CB -1.095 41.066 42.059 0.170 0.000 0.891 452 L HN 0.455 nan 8.230 nan 0.000 0.432 453 E N -0.527 119.729 120.200 0.094 0.000 2.058 453 E HA -0.265 4.083 4.350 -0.002 0.000 0.194 453 E C 1.976 178.618 176.600 0.069 0.000 0.997 453 E CA 1.620 58.109 56.400 0.149 0.000 0.801 453 E CB -0.045 29.793 29.700 0.230 0.000 0.746 453 E HN 0.590 nan 8.360 nan 0.000 0.450 454 E N 0.057 120.262 120.200 0.008 0.000 2.118 454 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 454 E C 1.784 178.349 176.600 -0.057 0.000 0.992 454 E CA 0.789 57.173 56.400 -0.027 0.000 0.804 454 E CB 0.056 29.731 29.700 -0.041 0.000 0.741 454 E HN 0.062 nan 8.360 nan 0.000 0.458 455 K N 0.712 121.052 120.400 -0.099 0.000 2.505 455 K HA 0.015 4.334 4.320 -0.002 0.000 0.192 455 K C -0.138 176.488 176.600 0.044 0.000 1.025 455 K CA 0.068 56.369 56.287 0.023 0.000 1.086 455 K CB -0.116 32.428 32.500 0.073 0.000 0.840 455 K HN 0.085 nan 8.250 nan 0.000 0.514 456 N N 0.219 118.921 118.700 0.003 0.000 2.725 456 N HA -0.199 4.540 4.740 -0.002 0.000 0.251 456 N C -1.288 174.102 175.510 -0.199 0.000 1.031 456 N CA 0.570 53.577 53.050 -0.071 0.000 0.720 456 N CB -1.338 37.072 38.487 -0.129 0.000 0.930 456 N HN 0.082 nan 8.380 nan 0.000 0.543 457 F N -0.852 119.129 119.950 0.051 0.000 2.469 457 F HA 0.564 5.090 4.527 -0.002 0.000 0.332 457 F C 0.541 176.436 175.800 0.158 0.000 1.103 457 F CA -0.909 57.145 58.000 0.090 0.000 0.979 457 F CB 1.377 40.428 39.000 0.084 0.000 1.137 457 F HN -0.261 nan 8.300 nan 0.000 0.463 458 V N 3.936 124.058 119.914 0.346 0.000 2.370 458 V HA 0.121 4.240 4.120 -0.002 0.000 0.283 458 V C 0.853 177.128 176.094 0.303 0.000 1.023 458 V CA -0.425 62.074 62.300 0.331 0.000 0.857 458 V CB 1.119 33.155 31.823 0.355 0.000 0.985 458 V HN 0.850 nan 8.190 nan 0.000 0.443 459 H N 5.174 124.361 119.070 0.194 0.000 2.317 459 H HA -0.020 4.535 4.556 -0.002 0.000 0.304 459 H C 2.047 177.389 175.328 0.023 0.000 1.067 459 H CA 1.986 58.073 56.048 0.066 0.000 1.352 459 H CB 0.404 30.145 29.762 -0.036 0.000 1.398 459 H HN 0.762 nan 8.280 nan 0.000 0.510 460 R N -0.685 119.988 120.500 0.290 0.000 3.331 460 R HA -0.202 4.136 4.340 -0.002 0.000 0.316 460 R C -0.245 176.194 176.300 0.232 0.000 0.631 460 R CA 1.789 57.988 56.100 0.165 0.000 1.595 460 R CB -1.728 28.520 30.300 -0.087 0.000 1.609 460 R HN 0.372 nan 8.270 nan 0.000 0.455 461 D N 0.632 121.266 120.400 0.391 0.000 2.755 461 D HA 0.206 4.845 4.640 -0.002 0.000 0.257 461 D C -0.767 175.577 176.300 0.073 0.000 1.291 461 D CA -0.324 53.814 54.000 0.229 0.000 0.836 461 D CB 0.378 41.230 40.800 0.086 0.000 1.059 461 D HN 0.155 nan 8.370 nan 0.000 0.486 462 L N 1.369 122.578 121.223 -0.023 0.000 2.410 462 L HA 0.547 4.886 4.340 -0.002 0.000 0.273 462 L C -0.393 176.475 176.870 -0.003 0.000 1.144 462 L CA 0.074 54.783 54.840 -0.218 0.000 0.863 462 L CB 0.150 42.167 42.059 -0.071 0.000 1.140 462 L HN 0.105 nan 8.230 nan 0.000 0.463 463 A N 3.891 126.657 122.820 -0.090 0.000 2.597 463 A HA 0.665 4.984 4.320 -0.002 0.000 0.292 463 A C 0.516 178.059 177.584 -0.067 0.000 1.057 463 A CA -0.172 51.840 52.037 -0.041 0.000 0.674 463 A CB 0.199 18.832 19.000 -0.611 0.000 1.278 463 A HN 1.127 nan 8.150 nan 0.000 0.416 464 A N 0.856 123.700 122.820 0.039 0.000 1.948 464 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 464 A C 1.932 179.340 177.584 -0.294 0.000 1.177 464 A CA 2.247 54.251 52.037 -0.055 0.000 0.636 464 A CB -0.665 18.376 19.000 0.068 0.000 0.815 464 A HN 1.188 nan 8.150 nan 0.000 0.449 465 R N -1.085 119.057 120.500 -0.597 0.000 2.237 465 R HA -0.010 4.329 4.340 -0.002 0.000 0.219 465 R C 0.403 176.554 176.300 -0.248 0.000 1.080 465 R CA 1.490 57.188 56.100 -0.669 0.000 0.995 465 R CB -0.389 29.549 30.300 -0.602 0.000 0.875 465 R HN 0.354 nan 8.270 nan 0.000 0.462 466 N N 0.430 118.998 118.700 -0.220 0.000 2.203 466 N HA 0.122 4.860 4.740 -0.002 0.000 0.207 466 N C -0.924 174.508 175.510 -0.131 0.000 1.130 466 N CA 0.027 52.983 53.050 -0.157 0.000 0.861 466 N CB 1.248 39.631 38.487 -0.174 0.000 1.005 466 N HN -0.047 nan 8.380 nan 0.000 0.507 467 V N 2.153 122.001 119.914 -0.110 0.000 2.383 467 V HA 0.379 4.498 4.120 -0.002 0.000 0.275 467 V C 0.074 176.126 176.094 -0.070 0.000 1.036 467 V CA -0.558 61.692 62.300 -0.084 0.000 0.889 467 V CB 1.502 33.289 31.823 -0.060 0.000 0.985 467 V HN 0.014 nan 8.190 nan 0.000 0.459 468 L N 5.675 126.848 121.223 -0.083 0.000 2.334 468 L HA 0.591 4.930 4.340 -0.002 0.000 0.276 468 L C -0.951 175.824 176.870 -0.158 0.000 1.014 468 L CA -0.823 53.959 54.840 -0.096 0.000 0.815 468 L CB 1.850 43.861 42.059 -0.081 0.000 1.268 468 L HN 0.361 nan 8.230 nan 0.000 0.428 469 L N 2.493 123.595 121.223 -0.202 0.000 2.307 469 L HA 0.319 4.658 4.340 -0.002 0.000 0.284 469 L C 0.780 177.508 176.870 -0.237 0.000 1.023 469 L CA 0.058 54.730 54.840 -0.280 0.000 0.810 469 L CB 1.706 43.461 42.059 -0.507 0.000 1.231 469 L HN 0.345 nan 8.230 nan 0.000 0.423 470 V N 2.370 122.136 119.914 -0.246 0.000 2.407 470 V HA -0.015 4.104 4.120 -0.002 0.000 0.245 470 V C 0.542 176.581 176.094 -0.092 0.000 1.041 470 V CA 1.506 63.695 62.300 -0.185 0.000 1.040 470 V CB -0.575 31.090 31.823 -0.263 0.000 0.671 470 V HN 1.050 nan 8.190 nan 0.000 0.455 471 N N -0.975 117.673 118.700 -0.087 0.000 3.344 471 N HA 0.201 4.940 4.740 -0.002 0.000 0.296 471 N C 0.489 175.866 175.510 -0.221 0.000 1.571 471 N CA -0.657 52.330 53.050 -0.105 0.000 0.844 471 N CB 0.277 38.734 38.487 -0.050 0.000 1.718 471 N HN -0.007 nan 8.380 nan 0.000 0.589 472 R N -1.480 118.868 120.500 -0.255 0.000 2.280 472 R HA 0.083 4.421 4.340 -0.002 0.000 0.207 472 R C -0.141 175.905 176.300 -0.424 0.000 1.043 472 R CA 1.163 57.040 56.100 -0.371 0.000 1.006 472 R CB -0.609 29.524 30.300 -0.279 0.000 0.885 472 R HN 0.671 nan 8.270 nan 0.000 0.467 473 H N -1.120 117.945 119.070 -0.009 0.000 2.567 473 H HA 0.210 4.765 4.556 -0.002 0.000 0.267 473 H C -1.299 174.129 175.328 0.166 0.000 1.148 473 H CA -0.464 55.612 56.048 0.046 0.000 1.031 473 H CB 0.647 30.460 29.762 0.086 0.000 1.691 473 H HN 0.056 nan 8.280 nan 0.000 0.588 474 Y N 1.669 121.986 120.300 0.028 0.000 2.301 474 Y HA 0.607 5.156 4.550 -0.002 0.000 0.325 474 Y C -1.485 174.373 175.900 -0.070 0.000 1.103 474 Y CA -1.860 56.239 58.100 -0.000 0.000 1.182 474 Y CB 0.460 38.933 38.460 0.022 0.000 1.139 474 Y HN 0.136 nan 8.280 nan 0.000 0.443 475 A N 5.647 128.585 122.820 0.197 0.000 2.337 475 A HA 0.908 5.227 4.320 -0.002 0.000 0.331 475 A C -1.081 176.500 177.584 -0.005 0.000 1.137 475 A CA -0.812 51.216 52.037 -0.015 0.000 0.807 475 A CB 1.277 20.257 19.000 -0.033 0.000 1.250 475 A HN 0.627 nan 8.150 nan 0.000 0.468 476 K N 1.359 121.703 120.400 -0.093 0.000 2.482 476 K HA 0.474 4.793 4.320 -0.002 0.000 0.251 476 K C -1.395 175.184 176.600 -0.036 0.000 0.936 476 K CA -0.367 55.883 56.287 -0.062 0.000 0.791 476 K CB 2.303 34.701 32.500 -0.171 0.000 1.213 476 K HN 0.658 nan 8.250 nan 0.000 0.428 477 I N 2.562 123.140 120.570 0.013 0.000 2.496 477 I HA 0.047 4.216 4.170 -0.002 0.000 0.285 477 I C 0.616 176.748 176.117 0.024 0.000 1.080 477 I CA 0.424 61.705 61.300 -0.032 0.000 1.404 477 I CB 0.968 38.950 38.000 -0.030 0.000 1.403 477 I HN 0.684 nan 8.210 nan 0.000 0.539 478 S N 3.587 119.252 115.700 -0.059 0.000 2.740 478 S HA 0.520 4.989 4.470 -0.002 0.000 0.300 478 S C -0.574 173.973 174.600 -0.090 0.000 1.147 478 S CA -0.759 57.443 58.200 0.003 0.000 0.871 478 S CB 1.805 65.005 63.200 0.000 0.000 1.173 478 S HN 0.728 nan 8.310 nan 0.000 0.510 479 D N -0.443 119.937 120.400 -0.034 0.000 3.437 479 D HA -0.162 4.477 4.640 -0.002 0.000 0.243 479 D C -0.860 175.261 176.300 -0.299 0.000 1.104 479 D CA 0.347 54.282 54.000 -0.108 0.000 1.009 479 D CB -1.567 39.158 40.800 -0.125 0.000 0.937 479 D HN 0.532 nan 8.370 nan 0.000 0.417 480 F N 0.405 120.247 119.950 -0.179 0.000 2.701 480 F HA 0.337 4.863 4.527 -0.002 0.000 0.295 480 F C 2.263 177.910 175.800 -0.255 0.000 1.165 480 F CA 0.192 58.015 58.000 -0.294 0.000 1.399 480 F CB 0.454 39.335 39.000 -0.199 0.000 0.996 480 F HN 0.375 nan 8.300 nan 0.000 0.513 481 G N 0.077 108.786 108.800 -0.153 0.000 2.432 481 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 481 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 481 G C 1.411 176.224 174.900 -0.145 0.000 1.135 481 G CA 0.618 45.629 45.100 -0.148 0.000 0.767 481 G HN 0.421 nan 8.290 nan 0.000 0.550 482 L N 0.681 121.785 121.223 -0.199 0.000 2.693 482 L HA 0.255 4.594 4.340 -0.002 0.000 0.235 482 L C 1.377 178.153 176.870 -0.155 0.000 1.127 482 L CA -0.376 54.357 54.840 -0.178 0.000 0.914 482 L CB 0.379 42.319 42.059 -0.199 0.000 1.193 482 L HN 0.148 nan 8.230 nan 0.000 0.502 483 S N 1.316 116.929 115.700 -0.144 0.000 2.573 483 S HA 0.188 4.657 4.470 -0.002 0.000 0.277 483 S C -0.157 174.467 174.600 0.040 0.000 1.346 483 S CA 0.219 58.411 58.200 -0.013 0.000 1.034 483 S CB 0.686 63.978 63.200 0.154 0.000 0.879 483 S HN 0.285 nan 8.310 nan 0.000 0.528 484 K N 1.302 121.766 120.400 0.107 0.000 2.557 484 K HA 0.578 4.897 4.320 -0.002 0.000 0.261 484 K C -1.190 175.416 176.600 0.011 0.000 0.932 484 K CA -0.678 55.599 56.287 -0.016 0.000 0.829 484 K CB 1.568 33.877 32.500 -0.319 0.000 1.358 484 K HN 0.743 nan 8.250 nan 0.000 0.430 485 A N 3.604 126.354 122.820 -0.117 0.000 2.340 485 A HA 0.385 4.703 4.320 -0.002 0.000 0.268 485 A C 0.509 177.953 177.584 -0.233 0.000 1.100 485 A CA -0.362 51.451 52.037 -0.373 0.000 0.803 485 A CB 0.240 18.992 19.000 -0.414 0.000 1.043 485 A HN 0.800 nan 8.150 nan 0.000 0.488 486 L N 1.683 122.776 121.223 -0.217 0.000 2.425 486 L HA 0.285 4.623 4.340 -0.002 0.000 0.215 486 L C 1.778 178.602 176.870 -0.077 0.000 1.065 486 L CA 0.895 55.696 54.840 -0.064 0.000 0.842 486 L CB -0.573 41.498 42.059 0.019 0.000 1.033 486 L HN 1.179 nan 8.230 nan 0.000 0.474 487 G N 0.717 109.432 108.800 -0.143 0.000 2.536 487 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.280 487 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.280 487 G C 0.828 175.695 174.900 -0.054 0.000 1.152 487 G CA 0.431 45.470 45.100 -0.101 0.000 0.970 487 G HN 0.327 nan 8.290 nan 0.000 0.549 488 A N -0.168 122.637 122.820 -0.026 0.000 2.021 488 A HA 0.312 4.631 4.320 -0.002 0.000 0.216 488 A C 1.032 178.627 177.584 0.019 0.000 1.163 488 A CA 1.645 53.680 52.037 -0.004 0.000 0.676 488 A CB -0.275 18.725 19.000 -0.001 0.000 0.818 488 A HN 0.654 nan 8.150 nan 0.000 0.453 489 D N 1.157 121.572 120.400 0.025 0.000 2.382 489 D HA 0.112 4.751 4.640 -0.002 0.000 0.240 489 D C -0.175 176.172 176.300 0.078 0.000 1.146 489 D CA 0.345 54.378 54.000 0.055 0.000 0.897 489 D CB 0.623 41.465 40.800 0.070 0.000 1.197 489 D HN 0.501 nan 8.370 nan 0.000 0.432 490 D N -1.465 118.998 120.400 0.106 0.000 2.395 490 D HA 0.004 4.643 4.640 -0.002 0.000 0.213 490 D C 0.234 176.637 176.300 0.171 0.000 1.110 490 D CA -0.247 53.853 54.000 0.166 0.000 0.835 490 D CB 0.285 41.235 40.800 0.251 0.000 0.965 490 D HN 0.260 nan 8.370 nan 0.000 0.505 491 S N -0.425 115.336 115.700 0.102 0.000 2.656 491 S HA 0.557 5.025 4.470 -0.002 0.000 0.265 491 S C -1.616 173.064 174.600 0.134 0.000 1.132 491 S CA -1.109 57.108 58.200 0.028 0.000 0.819 491 S CB 1.402 64.469 63.200 -0.221 0.000 1.119 491 S HN 0.337 nan 8.310 nan 0.000 0.476 492 Y N -1.653 118.632 120.300 -0.025 0.000 2.604 492 Y HA 0.773 5.322 4.550 -0.002 0.000 0.331 492 Y C -2.524 173.394 175.900 0.031 0.000 1.158 492 Y CA -1.555 56.595 58.100 0.083 0.000 1.056 492 Y CB 0.413 38.919 38.460 0.077 0.000 1.330 492 Y HN 0.715 nan 8.280 nan 0.000 0.457 493 Y N 1.585 122.035 120.300 0.249 0.000 2.331 493 Y HA 0.526 5.074 4.550 -0.002 0.000 0.338 493 Y C 0.712 176.833 175.900 0.368 0.000 0.976 493 Y CA -0.761 57.464 58.100 0.210 0.000 1.137 493 Y CB 1.844 40.388 38.460 0.140 0.000 1.172 493 Y HN 0.868 nan 8.280 nan 0.000 0.478 494 T N 2.411 117.245 114.554 0.466 0.000 2.913 494 T HA 0.705 5.054 4.350 -0.002 0.000 0.287 494 T C 0.393 175.300 174.700 0.346 0.000 1.008 494 T CA -0.575 61.778 62.100 0.422 0.000 1.067 494 T CB 0.366 69.377 68.868 0.238 0.000 0.996 494 T HN 0.813 nan 8.240 nan 0.000 0.513 495 A N 3.172 126.143 122.820 0.253 0.000 2.327 495 A HA 0.581 4.900 4.320 -0.002 0.000 0.255 495 A C 0.280 178.030 177.584 0.276 0.000 1.099 495 A CA -0.390 51.773 52.037 0.210 0.000 0.801 495 A CB 0.183 19.265 19.000 0.138 0.000 1.062 495 A HN 0.876 nan 8.150 nan 0.000 0.496 496 R N 0.215 120.849 120.500 0.223 0.000 2.295 496 R HA 0.480 4.819 4.340 -0.002 0.000 0.324 496 R C -0.267 176.145 176.300 0.185 0.000 0.968 496 R CA 0.124 56.375 56.100 0.252 0.000 0.837 496 R CB 1.125 31.463 30.300 0.064 0.000 1.133 496 R HN 0.767 nan 8.270 nan 0.000 0.450 497 S N 2.671 118.522 115.700 0.251 0.000 2.687 497 S HA 0.673 5.142 4.470 -0.002 0.000 0.283 497 S C -0.273 174.413 174.600 0.142 0.000 1.170 497 S CA -0.374 57.926 58.200 0.166 0.000 1.008 497 S CB 1.028 64.323 63.200 0.157 0.000 1.026 497 S HN 0.780 nan 8.310 nan 0.000 0.541 498 A N 1.649 124.525 122.820 0.093 0.000 2.466 498 A HA 0.597 4.915 4.320 -0.002 0.000 0.238 498 A C 1.008 178.648 177.584 0.094 0.000 1.074 498 A CA 0.599 52.677 52.037 0.068 0.000 0.774 498 A CB -1.114 17.916 19.000 0.051 0.000 1.015 498 A HN 2.003 nan 8.150 nan 0.000 0.498 499 G N 0.800 109.644 108.800 0.072 0.000 2.422 499 G HA2 0.060 4.019 3.960 -0.002 0.000 0.607 499 G HA3 0.060 4.019 3.960 -0.002 0.000 0.607 499 G C -0.762 174.201 174.900 0.106 0.000 1.270 499 G CA -0.322 44.834 45.100 0.092 0.000 0.992 499 G HN 0.857 nan 8.290 nan 0.000 0.499 500 K N -0.914 119.566 120.400 0.135 0.000 2.156 500 K HA 0.513 4.832 4.320 -0.002 0.000 0.250 500 K C -1.015 175.775 176.600 0.318 0.000 0.955 500 K CA -0.642 55.735 56.287 0.150 0.000 0.855 500 K CB 1.693 34.244 32.500 0.085 0.000 1.101 500 K HN 0.391 nan 8.250 nan 0.000 0.434 501 W N 3.194 124.468 121.300 -0.043 0.000 2.365 501 W HA 0.239 4.899 4.660 0.000 0.000 0.316 501 W C -1.835 174.538 176.519 -0.243 0.000 1.164 501 W CA -2.389 54.878 57.345 -0.130 0.000 1.204 501 W CB 0.388 29.790 29.460 -0.096 0.000 1.213 501 W HN 0.325 nan 8.180 nan 0.000 0.539 502 P HA -0.016 nan 4.420 nan 0.000 0.230 502 P C 1.010 178.211 177.300 -0.164 0.000 1.791 502 P CA -0.061 62.982 63.100 -0.094 0.000 1.020 502 P CB 0.042 31.652 31.700 -0.150 0.000 1.977 503 L N 1.977 123.129 121.223 -0.119 0.000 2.034 503 L HA -0.225 4.113 4.340 -0.002 0.000 0.217 503 L C 2.235 179.089 176.870 -0.026 0.000 1.077 503 L CA 2.052 56.832 54.840 -0.101 0.000 0.769 503 L CB -1.172 40.862 42.059 -0.041 0.000 0.890 503 L HN 0.197 nan 8.230 nan 0.000 0.435 504 K N -2.051 118.354 120.400 0.008 0.000 2.520 504 K HA -0.192 4.126 4.320 -0.002 0.000 0.197 504 K C 1.498 178.010 176.600 -0.147 0.000 1.043 504 K CA 0.812 56.984 56.287 -0.191 0.000 0.944 504 K CB -0.165 32.136 32.500 -0.330 0.000 0.770 504 K HN 0.460 nan 8.250 nan 0.000 0.480 505 W N -0.427 120.966 121.300 0.156 0.000 3.008 505 W HA 0.153 4.811 4.660 -0.002 0.000 0.355 505 W C -0.322 176.518 176.519 0.535 0.000 1.095 505 W CA -0.396 57.154 57.345 0.343 0.000 1.738 505 W CB 0.543 30.169 29.460 0.277 0.000 1.091 505 W HN -0.101 nan 8.180 nan 0.000 0.574 506 Y N 1.123 121.556 120.300 0.221 0.000 2.323 506 Y HA 0.518 5.067 4.550 -0.002 0.000 0.331 506 Y C 0.782 176.328 175.900 -0.590 0.000 1.092 506 Y CA -1.963 56.103 58.100 -0.057 0.000 1.150 506 Y CB 0.330 38.778 38.460 -0.020 0.000 1.200 506 Y HN -0.247 nan 8.280 nan 0.000 0.472 507 A N 5.661 128.024 122.820 -0.760 0.000 2.366 507 A HA 0.305 4.624 4.320 -0.002 0.000 0.249 507 A C -1.551 175.457 177.584 -0.961 0.000 1.084 507 A CA -1.121 50.021 52.037 -1.490 0.000 0.794 507 A CB -0.108 18.429 19.000 -0.771 0.000 1.034 507 A HN 0.584 nan 8.150 nan 0.000 0.491 508 P HA -0.236 nan 4.420 nan 0.000 0.214 508 P C 1.353 178.407 177.300 -0.409 0.000 1.163 508 P CA 1.781 64.484 63.100 -0.662 0.000 0.889 508 P CB 0.002 31.087 31.700 -1.025 0.000 0.790 509 E N -0.533 119.446 120.200 -0.368 0.000 2.331 509 E HA -0.176 4.172 4.350 -0.002 0.000 0.199 509 E C 1.514 177.946 176.600 -0.280 0.000 1.008 509 E CA 1.223 57.538 56.400 -0.141 0.000 0.843 509 E CB -1.473 28.114 29.700 -0.188 0.000 0.761 509 E HN 0.251 nan 8.360 nan 0.000 0.507 510 C N 0.532 119.545 119.300 -0.480 0.000 2.475 510 C HA 0.144 4.603 4.460 -0.002 0.000 0.279 510 C C 2.751 177.672 174.990 -0.116 0.000 1.322 510 C CA 0.154 58.770 59.018 -0.670 0.000 1.734 510 C CB -0.726 26.458 27.740 -0.926 0.000 2.005 510 C HN 0.399 nan 8.230 nan 0.000 0.495 511 I N 1.450 121.988 120.570 -0.054 0.000 2.400 511 I HA -0.088 4.080 4.170 -0.002 0.000 0.248 511 I C 2.012 178.064 176.117 -0.108 0.000 1.109 511 I CA 1.151 62.487 61.300 0.060 0.000 1.425 511 I CB -0.499 37.496 38.000 -0.008 0.000 1.094 511 I HN 0.362 nan 8.210 nan 0.000 0.425 512 N N 0.623 119.150 118.700 -0.289 0.000 2.300 512 N HA -0.025 4.714 4.740 -0.002 0.000 0.179 512 N C 1.049 176.014 175.510 -0.907 0.000 1.016 512 N CA 1.331 53.987 53.050 -0.655 0.000 0.876 512 N CB 0.090 38.011 38.487 -0.944 0.000 0.979 512 N HN 0.328 nan 8.380 nan 0.000 0.432 513 F N -0.535 119.399 119.950 -0.026 0.000 2.781 513 F HA 0.393 4.919 4.527 -0.001 0.000 0.322 513 F C 0.171 176.010 175.800 0.066 0.000 1.108 513 F CA -0.628 57.397 58.000 0.041 0.000 1.179 513 F CB 0.389 39.411 39.000 0.037 0.000 1.072 513 F HN -0.346 nan 8.300 nan 0.000 0.545 514 R N 1.374 121.964 120.500 0.150 0.000 3.502 514 R HA -0.239 4.100 4.340 -0.002 0.000 0.266 514 R C -0.073 176.196 176.300 -0.052 0.000 1.077 514 R CA 0.518 56.783 56.100 0.275 0.000 0.718 514 R CB -1.346 29.247 30.300 0.489 0.000 1.120 514 R HN 0.318 nan 8.270 nan 0.000 0.457 515 K N 1.054 121.135 120.400 -0.532 0.000 2.213 515 K HA 0.406 4.725 4.320 -0.002 0.000 0.270 515 K C -0.956 175.045 176.600 -0.999 0.000 1.002 515 K CA -0.453 55.281 56.287 -0.923 0.000 0.868 515 K CB 0.600 32.497 32.500 -1.005 0.000 1.093 515 K HN -0.070 nan 8.250 nan 0.000 0.454 516 F N 1.630 121.095 119.950 -0.808 0.000 2.532 516 F HA 0.435 4.960 4.527 -0.002 0.000 0.321 516 F C 0.259 175.811 175.800 -0.413 0.000 1.089 516 F CA -0.264 57.338 58.000 -0.664 0.000 0.926 516 F CB 2.240 40.696 39.000 -0.907 0.000 1.168 516 F HN 0.692 nan 8.300 nan 0.000 0.459 517 S N -0.434 115.282 115.700 0.028 0.000 2.724 517 S HA 0.341 4.810 4.470 -0.002 0.000 0.278 517 S C 0.132 174.876 174.600 0.240 0.000 1.190 517 S CA -0.523 57.787 58.200 0.183 0.000 0.860 517 S CB 1.127 64.520 63.200 0.323 0.000 1.206 517 S HN 0.292 nan 8.310 nan 0.000 0.507 518 S N 0.525 116.376 115.700 0.252 0.000 2.368 518 S HA -0.036 4.433 4.470 -0.002 0.000 0.225 518 S C 1.788 176.479 174.600 0.152 0.000 1.030 518 S CA 1.154 59.511 58.200 0.263 0.000 0.999 518 S CB -0.517 62.824 63.200 0.235 0.000 0.844 518 S HN 0.592 nan 8.310 nan 0.000 0.459 519 R N 0.647 121.179 120.500 0.054 0.000 2.237 519 R HA 0.047 4.386 4.340 -0.002 0.000 0.219 519 R C 2.387 178.732 176.300 0.076 0.000 1.080 519 R CA 0.886 56.931 56.100 -0.090 0.000 0.995 519 R CB -0.325 29.762 30.300 -0.355 0.000 0.875 519 R HN 0.272 nan 8.270 nan 0.000 0.462 520 S N 0.697 116.496 115.700 0.164 0.000 2.406 520 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 520 S C 1.225 175.972 174.600 0.245 0.000 1.030 520 S CA 0.890 59.172 58.200 0.135 0.000 0.958 520 S CB 0.075 63.268 63.200 -0.012 0.000 0.811 520 S HN 0.190 nan 8.310 nan 0.000 0.489 521 D N 0.932 121.510 120.400 0.295 0.000 2.219 521 D HA -0.015 4.624 4.640 -0.002 0.000 0.205 521 D C 1.968 178.561 176.300 0.487 0.000 0.970 521 D CA 0.612 54.871 54.000 0.433 0.000 0.851 521 D CB -0.316 40.813 40.800 0.550 0.000 0.943 521 D HN 0.256 nan 8.370 nan 0.000 0.488 522 V N 0.715 120.716 119.914 0.146 0.000 2.343 522 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 522 V C 2.154 178.390 176.094 0.237 0.000 1.051 522 V CA 1.167 63.391 62.300 -0.127 0.000 1.036 522 V CB -0.363 31.174 31.823 -0.476 0.000 0.654 522 V HN 0.396 nan 8.190 nan 0.000 0.451 523 W N 0.978 122.370 121.300 0.154 0.000 2.355 523 W HA -0.200 4.459 4.660 -0.002 0.000 0.309 523 W C 2.563 179.322 176.519 0.400 0.000 1.206 523 W CA 2.128 59.651 57.345 0.296 0.000 1.284 523 W CB -0.551 29.041 29.460 0.219 0.000 1.145 523 W HN 0.314 nan 8.180 nan 0.000 0.502 524 S N -0.152 115.952 115.700 0.674 0.000 2.383 524 S HA -0.267 4.202 4.470 -0.002 0.000 0.229 524 S C 1.475 176.385 174.600 0.516 0.000 1.030 524 S CA 1.652 60.230 58.200 0.630 0.000 1.002 524 S CB -0.988 62.542 63.200 0.550 0.000 0.829 524 S HN 0.420 nan 8.310 nan 0.000 0.467 525 Y N 2.407 122.926 120.300 0.364 0.000 2.224 525 Y HA -0.035 4.514 4.550 -0.002 0.000 0.289 525 Y C 2.317 178.335 175.900 0.197 0.000 1.146 525 Y CA 1.123 59.398 58.100 0.292 0.000 1.182 525 Y CB -0.951 37.747 38.460 0.397 0.000 0.983 525 Y HN 0.199 nan 8.280 nan 0.000 0.524 526 G N -0.556 108.296 108.800 0.088 0.000 2.418 526 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.217 526 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.217 526 G C 1.694 176.709 174.900 0.192 0.000 1.158 526 G CA 1.324 46.311 45.100 -0.189 0.000 0.771 526 G HN 0.355 nan 8.290 nan 0.000 0.545 527 V N 1.006 121.197 119.914 0.463 0.000 2.427 527 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 527 V C 3.136 179.410 176.094 0.299 0.000 1.051 527 V CA 2.264 64.775 62.300 0.352 0.000 1.048 527 V CB -0.878 30.983 31.823 0.064 0.000 0.666 527 V HN 0.375 nan 8.190 nan 0.000 0.456 528 T N -0.022 114.677 114.554 0.242 0.000 2.788 528 T HA -0.212 4.136 4.350 -0.002 0.000 0.268 528 T C 1.883 176.595 174.700 0.020 0.000 1.044 528 T CA 1.780 63.979 62.100 0.164 0.000 1.139 528 T CB -0.287 68.632 68.868 0.087 0.000 0.867 528 T HN 0.343 nan 8.240 nan 0.000 0.454 529 M N -0.796 118.715 119.600 -0.148 0.000 2.117 529 M HA -0.075 4.404 4.480 -0.002 0.000 0.262 529 M C 2.201 178.501 176.300 0.000 0.000 1.065 529 M CA 1.645 56.836 55.300 -0.182 0.000 1.114 529 M CB -0.392 32.024 32.600 -0.306 0.000 1.361 529 M HN 0.383 nan 8.290 nan 0.000 0.408 530 W N 1.710 122.996 121.300 -0.023 0.000 2.355 530 W HA -0.175 4.484 4.660 -0.001 0.000 0.309 530 W C 2.097 178.629 176.519 0.021 0.000 1.206 530 W CA 1.740 59.117 57.345 0.055 0.000 1.284 530 W CB -0.103 29.462 29.460 0.175 0.000 1.145 530 W HN 0.177 nan 8.180 nan 0.000 0.502 531 E N -0.111 120.346 120.200 0.430 0.000 2.070 531 E HA -0.277 4.072 4.350 -0.002 0.000 0.197 531 E C 2.263 178.871 176.600 0.012 0.000 1.004 531 E CA 1.602 58.184 56.400 0.303 0.000 0.805 531 E CB -0.589 29.327 29.700 0.361 0.000 0.744 531 E HN 0.353 nan 8.360 nan 0.000 0.451 532 A N 0.904 123.703 122.820 -0.035 0.000 1.872 532 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 532 A C 2.134 179.498 177.584 -0.368 0.000 1.187 532 A CA 0.866 52.810 52.037 -0.155 0.000 0.614 532 A CB -0.524 18.407 19.000 -0.114 0.000 0.826 532 A HN 0.135 nan 8.150 nan 0.000 0.442 533 L N 0.653 121.683 121.223 -0.322 0.000 2.456 533 L HA -0.075 4.264 4.340 -0.002 0.000 0.224 533 L C 2.091 178.726 176.870 -0.392 0.000 1.148 533 L CA 1.167 55.791 54.840 -0.360 0.000 0.825 533 L CB -0.074 41.854 42.059 -0.218 0.000 0.937 533 L HN 0.566 nan 8.230 nan 0.000 0.450 534 S N -2.588 112.819 115.700 -0.488 0.000 2.575 534 S HA 0.046 4.515 4.470 -0.002 0.000 0.237 534 S C 0.287 174.815 174.600 -0.119 0.000 0.975 534 S CA -0.552 57.378 58.200 -0.449 0.000 0.960 534 S CB -0.293 62.250 63.200 -1.096 0.000 0.822 534 S HN 0.373 nan 8.310 nan 0.000 0.472 535 Y N 1.111 121.317 120.300 -0.157 0.000 3.078 535 Y HA -0.169 4.379 4.550 -0.002 0.000 0.202 535 Y C 1.395 177.280 175.900 -0.025 0.000 1.322 535 Y CA 0.827 58.886 58.100 -0.069 0.000 1.118 535 Y CB -1.779 36.636 38.460 -0.075 0.000 1.343 535 Y HN 0.775 nan 8.280 nan 0.000 0.499 536 G N -0.714 108.134 108.800 0.080 0.000 2.157 536 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.239 536 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.239 536 G C 0.109 175.111 174.900 0.169 0.000 0.982 536 G CA 0.035 45.224 45.100 0.148 0.000 0.650 536 G HN 0.524 nan 8.290 nan 0.000 0.527 537 Q N 0.214 120.097 119.800 0.139 0.000 2.306 537 Q HA 0.463 4.801 4.340 -0.002 0.000 0.241 537 Q C 0.327 176.577 176.000 0.416 0.000 0.948 537 Q CA -0.082 55.855 55.803 0.223 0.000 0.886 537 Q CB 0.907 29.740 28.738 0.158 0.000 1.227 537 Q HN 0.335 nan 8.270 nan 0.000 0.457 538 K N 2.234 122.838 120.400 0.339 0.000 2.249 538 K HA 0.275 4.594 4.320 -0.002 0.000 0.280 538 K C -2.386 174.280 176.600 0.110 0.000 1.033 538 K CA -1.710 54.742 56.287 0.274 0.000 0.946 538 K CB 0.350 32.969 32.500 0.198 0.000 1.005 538 K HN 0.293 nan 8.250 nan 0.000 0.469 539 P HA 0.005 nan 4.420 nan 0.000 0.271 539 P C -1.203 175.801 177.300 -0.494 0.000 1.216 539 P CA -0.080 62.575 63.100 -0.742 0.000 0.776 539 P CB 0.139 31.359 31.700 -0.800 0.000 0.881 540 Y N -0.422 119.517 120.300 -0.602 0.000 3.037 540 Y HA -0.269 4.280 4.550 -0.001 0.000 0.204 540 Y C 0.829 176.566 175.900 -0.272 0.000 1.275 540 Y CA 0.409 58.240 58.100 -0.449 0.000 1.066 540 Y CB -1.882 36.319 38.460 -0.432 0.000 1.305 540 Y HN 0.331 nan 8.280 nan 0.000 0.499 541 K N 1.863 122.185 120.400 -0.130 0.000 2.412 541 K HA 0.107 4.426 4.320 -0.002 0.000 0.284 541 K C 0.739 177.317 176.600 -0.037 0.000 1.046 541 K CA 0.245 56.515 56.287 -0.030 0.000 0.999 541 K CB 0.329 32.845 32.500 0.027 0.000 0.941 541 K HN 0.349 nan 8.250 nan 0.000 0.474 542 K N 1.496 121.884 120.400 -0.020 0.000 3.565 542 K HA -0.114 4.205 4.320 -0.002 0.000 0.242 542 K C -0.097 176.479 176.600 -0.039 0.000 0.996 542 K CA 1.104 57.376 56.287 -0.025 0.000 1.040 542 K CB -1.303 31.176 32.500 -0.035 0.000 1.319 542 K HN 0.628 nan 8.250 nan 0.000 0.619 543 M N 0.311 119.880 119.600 -0.052 0.000 2.705 543 M HA 0.523 5.002 4.480 -0.002 0.000 0.272 543 M C -0.211 176.060 176.300 -0.049 0.000 1.172 543 M CA -0.550 54.709 55.300 -0.068 0.000 0.901 543 M CB 1.472 34.000 32.600 -0.121 0.000 1.516 543 M HN -0.038 nan 8.290 nan 0.000 0.530 544 K N -0.925 119.436 120.400 -0.064 0.000 2.818 544 K HA 0.498 4.817 4.320 -0.002 0.000 0.287 544 K C -0.417 176.148 176.600 -0.059 0.000 1.061 544 K CA 0.557 56.816 56.287 -0.048 0.000 0.858 544 K CB 0.459 32.947 32.500 -0.018 0.000 1.456 544 K HN 0.832 nan 8.250 nan 0.000 0.364 545 G N 2.786 111.555 108.800 -0.053 0.000 2.614 545 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.303 545 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.303 545 G C -1.635 173.222 174.900 -0.072 0.000 1.270 545 G CA 0.183 45.250 45.100 -0.054 0.000 0.988 545 G HN 0.566 nan 8.290 nan 0.000 0.551 546 P HA 0.121 nan 4.420 nan 0.000 0.234 546 P C 1.307 178.580 177.300 -0.045 0.000 1.167 546 P CA 1.424 64.492 63.100 -0.053 0.000 0.763 546 P CB 0.057 31.731 31.700 -0.043 0.000 0.835 547 E N -0.390 119.778 120.200 -0.054 0.000 2.208 547 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 547 E C 1.524 178.086 176.600 -0.064 0.000 0.988 547 E CA 0.778 57.150 56.400 -0.046 0.000 0.828 547 E CB -0.022 29.644 29.700 -0.057 0.000 0.763 547 E HN 0.038 nan 8.360 nan 0.000 0.478 548 V N 0.665 120.496 119.914 -0.140 0.000 2.346 548 V HA -0.202 3.916 4.120 -0.002 0.000 0.244 548 V C 2.287 178.311 176.094 -0.117 0.000 1.037 548 V CA 1.428 63.572 62.300 -0.260 0.000 1.029 548 V CB -0.340 31.190 31.823 -0.488 0.000 0.663 548 V HN 0.311 nan 8.190 nan 0.000 0.454 549 M N 1.159 120.705 119.600 -0.090 0.000 2.117 549 M HA -0.065 4.414 4.480 -0.002 0.000 0.262 549 M C 2.062 178.381 176.300 0.032 0.000 1.065 549 M CA 2.086 57.366 55.300 -0.034 0.000 1.114 549 M CB -0.791 31.780 32.600 -0.049 0.000 1.361 549 M HN 0.272 nan 8.290 nan 0.000 0.408 550 A N -0.581 122.260 122.820 0.036 0.000 1.908 550 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 550 A C 2.110 179.754 177.584 0.100 0.000 1.181 550 A CA 1.807 53.876 52.037 0.053 0.000 0.627 550 A CB -1.308 17.720 19.000 0.047 0.000 0.818 550 A HN 0.592 nan 8.150 nan 0.000 0.445 551 F N 0.920 120.853 119.950 -0.029 0.000 2.026 551 F HA -0.212 4.313 4.527 -0.003 0.000 0.296 551 F C 2.112 177.932 175.800 0.033 0.000 1.133 551 F CA 1.774 59.773 58.000 -0.002 0.000 1.188 551 F CB -0.289 38.703 39.000 -0.014 0.000 0.968 551 F HN 0.147 nan 8.300 nan 0.000 0.476 552 I N 0.505 121.155 120.570 0.134 0.000 2.151 552 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 552 I C 2.409 178.586 176.117 0.101 0.000 1.080 552 I CA 1.772 63.145 61.300 0.122 0.000 1.339 552 I CB -1.576 36.560 38.000 0.226 0.000 1.039 552 I HN 0.238 nan 8.210 nan 0.000 0.409 553 E N 1.229 121.486 120.200 0.095 0.000 2.114 553 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 553 E C 2.090 178.642 176.600 -0.080 0.000 1.008 553 E CA 1.532 57.946 56.400 0.024 0.000 0.810 553 E CB -0.246 29.467 29.700 0.022 0.000 0.739 553 E HN 0.534 nan 8.360 nan 0.000 0.456 554 Q N -1.420 118.330 119.800 -0.083 0.000 2.515 554 Q HA 0.098 4.437 4.340 -0.002 0.000 0.212 554 Q C 0.743 176.666 176.000 -0.129 0.000 0.970 554 Q CA 0.538 56.277 55.803 -0.107 0.000 0.941 554 Q CB 0.318 28.993 28.738 -0.104 0.000 0.998 554 Q HN 0.420 nan 8.270 nan 0.000 0.518 555 G N 1.248 109.973 108.800 -0.125 0.000 2.140 555 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.211 555 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.211 555 G C -0.284 174.527 174.900 -0.149 0.000 1.013 555 G CA -0.196 44.850 45.100 -0.090 0.000 0.705 555 G HN 0.174 nan 8.290 nan 0.000 0.508 556 K N -0.819 119.377 120.400 -0.340 0.000 2.281 556 K HA 0.879 5.197 4.320 -0.002 0.000 0.242 556 K C 0.371 176.683 176.600 -0.480 0.000 0.971 556 K CA -0.842 55.104 56.287 -0.569 0.000 0.834 556 K CB 1.889 33.660 32.500 -1.215 0.000 1.181 556 K HN 0.225 nan 8.250 nan 0.000 0.435 557 R N 0.207 120.636 120.500 -0.119 0.000 2.781 557 R HA 0.381 4.720 4.340 -0.002 0.000 0.268 557 R C -0.813 175.687 176.300 0.334 0.000 1.047 557 R CA -0.875 55.346 56.100 0.203 0.000 0.925 557 R CB 1.330 31.716 30.300 0.143 0.000 1.246 557 R HN 0.461 nan 8.270 nan 0.000 0.456 558 M N 2.367 121.953 119.600 -0.024 0.000 2.252 558 M HA 0.041 4.520 4.480 -0.002 0.000 0.333 558 M C 0.711 177.210 176.300 0.331 0.000 1.111 558 M CA 0.320 55.551 55.300 -0.115 0.000 1.140 558 M CB 0.283 32.372 32.600 -0.851 0.000 1.538 558 M HN 0.511 nan 8.290 nan 0.000 0.448 559 E N 1.809 122.185 120.200 0.293 0.000 2.410 559 E HA 0.036 4.385 4.350 -0.002 0.000 0.255 559 E C -0.701 176.026 176.600 0.211 0.000 1.194 559 E CA -0.578 55.961 56.400 0.231 0.000 0.955 559 E CB 0.491 30.273 29.700 0.137 0.000 0.988 559 E HN 0.753 nan 8.360 nan 0.000 0.461 560 C N 2.426 121.518 119.300 -0.347 0.000 2.629 560 C HA 0.310 4.769 4.460 -0.002 0.000 0.410 560 C C -2.083 172.818 174.990 -0.148 0.000 1.339 560 C CA -1.171 57.488 59.018 -0.599 0.000 1.810 560 C CB -0.808 26.396 27.740 -0.893 0.000 2.549 560 C HN 0.523 nan 8.230 nan 0.000 0.589 561 P HA 0.224 nan 4.420 nan 0.000 0.269 561 P C -2.554 174.673 177.300 -0.121 0.000 1.215 561 P CA -0.648 62.334 63.100 -0.197 0.000 0.780 561 P CB -0.095 31.366 31.700 -0.397 0.000 0.898 562 P HA -0.016 nan 4.420 nan 0.000 0.264 562 P C 0.028 177.308 177.300 -0.034 0.000 1.193 562 P CA 0.924 63.990 63.100 -0.055 0.000 0.763 562 P CB 0.033 31.706 31.700 -0.045 0.000 0.810 563 E N -1.388 118.795 120.200 -0.029 0.000 3.628 563 E HA -0.217 4.131 4.350 -0.002 0.000 0.309 563 E C 0.061 176.663 176.600 0.003 0.000 0.839 563 E CA 0.488 56.883 56.400 -0.008 0.000 1.123 563 E CB -2.016 27.688 29.700 0.007 0.000 1.568 563 E HN 0.527 nan 8.360 nan 0.000 0.440 564 C N 2.266 121.555 119.300 -0.017 0.000 2.482 564 C HA 0.426 4.884 4.460 -0.002 0.000 0.378 564 C C -1.877 173.121 174.990 0.013 0.000 1.284 564 C CA -1.574 57.442 59.018 -0.003 0.000 1.826 564 C CB -0.276 27.455 27.740 -0.015 0.000 2.473 564 C HN 0.006 nan 8.230 nan 0.000 0.562 565 P HA 0.141 nan 4.420 nan 0.000 0.266 565 P C -2.013 175.321 177.300 0.055 0.000 1.193 565 P CA -0.659 62.460 63.100 0.031 0.000 0.770 565 P CB 0.207 31.925 31.700 0.030 0.000 0.836 566 P HA -0.205 nan 4.420 nan 0.000 0.216 566 P C 1.029 178.381 177.300 0.087 0.000 1.153 566 P CA 1.566 64.716 63.100 0.084 0.000 0.858 566 P CB -0.000 31.732 31.700 0.054 0.000 0.789 567 E N -0.654 119.576 120.200 0.049 0.000 2.110 567 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 567 E C 2.045 178.657 176.600 0.021 0.000 0.988 567 E CA 0.927 57.344 56.400 0.028 0.000 0.804 567 E CB -1.201 28.512 29.700 0.021 0.000 0.745 567 E HN 0.231 nan 8.360 nan 0.000 0.458 568 L N -0.601 120.645 121.223 0.038 0.000 2.005 568 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 568 L C 2.355 179.226 176.870 0.003 0.000 1.072 568 L CA 1.281 56.134 54.840 0.022 0.000 0.744 568 L CB -0.391 41.688 42.059 0.033 0.000 0.895 568 L HN 0.181 nan 8.230 nan 0.000 0.433 569 Y N 0.773 121.035 120.300 -0.063 0.000 2.165 569 Y HA -0.300 4.249 4.550 -0.002 0.000 0.286 569 Y C 2.457 178.287 175.900 -0.117 0.000 1.155 569 Y CA 1.244 59.296 58.100 -0.079 0.000 1.164 569 Y CB -0.396 38.051 38.460 -0.021 0.000 0.978 569 Y HN 0.141 nan 8.280 nan 0.000 0.513 570 A N -0.169 122.598 122.820 -0.089 0.000 1.940 570 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 570 A C 2.179 179.611 177.584 -0.254 0.000 1.176 570 A CA 1.827 53.765 52.037 -0.165 0.000 0.631 570 A CB -1.145 17.828 19.000 -0.045 0.000 0.814 570 A HN 0.537 nan 8.150 nan 0.000 0.446 571 L N 0.165 121.263 121.223 -0.208 0.000 2.023 571 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 571 L C 2.632 179.282 176.870 -0.367 0.000 1.073 571 L CA 2.686 57.403 54.840 -0.204 0.000 0.745 571 L CB -0.720 41.285 42.059 -0.089 0.000 0.900 571 L HN 0.629 nan 8.230 nan 0.000 0.435 572 M N -2.415 116.890 119.600 -0.492 0.000 2.213 572 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 572 M C 2.301 177.761 176.300 -1.401 0.000 1.062 572 M CA 2.207 57.001 55.300 -0.844 0.000 1.105 572 M CB -0.799 31.350 32.600 -0.752 0.000 1.385 572 M HN 0.267 nan 8.290 nan 0.000 0.417 573 S N 0.925 115.945 115.700 -1.134 0.000 2.356 573 S HA -0.167 4.302 4.470 -0.002 0.000 0.223 573 S C 1.513 175.780 174.600 -0.555 0.000 1.032 573 S CA 1.794 59.447 58.200 -0.912 0.000 1.005 573 S CB -0.523 62.237 63.200 -0.733 0.000 0.867 573 S HN 0.582 nan 8.310 nan 0.000 0.449 574 D N 0.648 120.792 120.400 -0.427 0.000 2.218 574 D HA -0.060 4.579 4.640 -0.002 0.000 0.204 574 D C 1.911 178.043 176.300 -0.280 0.000 0.976 574 D CA 0.817 54.661 54.000 -0.260 0.000 0.853 574 D CB -0.597 40.088 40.800 -0.193 0.000 0.939 574 D HN 0.420 nan 8.370 nan 0.000 0.481 575 C N 0.215 119.241 119.300 -0.456 0.000 2.449 575 C HA -0.104 4.355 4.460 -0.002 0.000 0.283 575 C C 1.284 176.043 174.990 -0.384 0.000 1.453 575 C CA -0.156 58.621 59.018 -0.402 0.000 1.779 575 C CB -0.970 26.484 27.740 -0.475 0.000 1.779 575 C HN 0.425 nan 8.230 nan 0.000 0.546 576 W N 0.460 121.447 121.300 -0.522 0.000 3.015 576 W HA 0.458 5.117 4.660 -0.001 0.000 0.429 576 W C 0.118 176.470 176.519 -0.278 0.000 0.976 576 W CA -1.553 55.200 57.345 -0.986 0.000 2.086 576 W CB -1.076 27.756 29.460 -1.046 0.000 1.125 576 W HN 0.168 nan 8.180 nan 0.000 0.721 577 I N 0.969 121.625 120.570 0.142 0.000 2.533 577 I HA -0.152 4.017 4.170 -0.002 0.000 0.284 577 I C 1.772 178.149 176.117 0.435 0.000 1.109 577 I CA -0.136 61.303 61.300 0.231 0.000 1.412 577 I CB 0.589 38.653 38.000 0.106 0.000 1.396 577 I HN -0.013 nan 8.210 nan 0.000 0.543 578 Y N 7.178 127.681 120.300 0.340 0.000 2.030 578 Y HA -0.212 4.336 4.550 -0.002 0.000 0.274 578 Y C 1.161 177.198 175.900 0.229 0.000 1.153 578 Y CA 1.574 59.862 58.100 0.313 0.000 1.115 578 Y CB 0.187 38.763 38.460 0.194 0.000 0.969 578 Y HN 0.331 nan 8.280 nan 0.000 0.488 579 K N 1.035 121.666 120.400 0.385 0.000 2.395 579 K HA -0.181 4.138 4.320 -0.002 0.000 0.283 579 K C 0.493 177.220 176.600 0.211 0.000 1.068 579 K CA 0.240 56.695 56.287 0.281 0.000 1.039 579 K CB -0.588 32.048 32.500 0.227 0.000 0.924 579 K HN 0.597 nan 8.250 nan 0.000 0.468 580 W N 4.387 125.693 121.300 0.010 0.000 2.290 580 W HA -0.318 4.341 4.660 -0.002 0.000 0.318 580 W C 1.166 177.685 176.519 -0.001 0.000 1.248 580 W CA 2.093 59.425 57.345 -0.021 0.000 1.263 580 W CB 0.164 29.581 29.460 -0.071 0.000 1.147 580 W HN 0.688 nan 8.180 nan 0.000 0.494 581 E N -0.335 119.965 120.200 0.167 0.000 2.160 581 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 581 E C 1.417 177.946 176.600 -0.118 0.000 0.991 581 E CA 1.809 58.196 56.400 -0.021 0.000 0.810 581 E CB -0.507 29.289 29.700 0.159 0.000 0.742 581 E HN 0.294 nan 8.360 nan 0.000 0.466 582 D N -0.071 120.306 120.400 -0.039 0.000 2.342 582 D HA 0.041 4.680 4.640 -0.002 0.000 0.221 582 D C 0.042 176.300 176.300 -0.071 0.000 1.101 582 D CA 0.029 54.005 54.000 -0.039 0.000 0.837 582 D CB 0.164 40.978 40.800 0.024 0.000 0.938 582 D HN -0.010 nan 8.370 nan 0.000 0.508 583 R N 2.016 122.434 120.500 -0.137 0.000 2.349 583 R HA 0.254 4.593 4.340 -0.002 0.000 0.299 583 R C -2.322 173.851 176.300 -0.212 0.000 1.027 583 R CA -1.482 54.538 56.100 -0.134 0.000 0.958 583 R CB 1.213 31.457 30.300 -0.094 0.000 1.047 583 R HN -0.113 nan 8.270 nan 0.000 0.468 584 P HA -0.008 nan 4.420 nan 0.000 0.270 584 P C -1.258 175.878 177.300 -0.272 0.000 1.223 584 P CA -0.109 62.872 63.100 -0.198 0.000 0.785 584 P CB 0.643 32.245 31.700 -0.163 0.000 0.923 585 D N 0.063 120.320 120.400 -0.238 0.000 2.385 585 D HA 0.149 4.788 4.640 -0.002 0.000 0.254 585 D C 0.858 177.017 176.300 -0.236 0.000 1.053 585 D CA -0.896 52.950 54.000 -0.256 0.000 0.992 585 D CB 0.096 40.813 40.800 -0.139 0.000 1.145 585 D HN 0.224 nan 8.370 nan 0.000 0.523 586 F N -0.755 119.158 119.950 -0.063 0.000 2.408 586 F HA -0.105 4.421 4.527 -0.002 0.000 0.300 586 F C 2.115 177.881 175.800 -0.057 0.000 1.090 586 F CA 0.155 58.104 58.000 -0.084 0.000 1.427 586 F CB -0.004 38.950 39.000 -0.076 0.000 1.070 586 F HN 0.213 nan 8.300 nan 0.000 0.549 587 L N -0.164 121.126 121.223 0.113 0.000 2.056 587 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 587 L C 2.194 179.090 176.870 0.044 0.000 1.078 587 L CA 2.053 56.938 54.840 0.074 0.000 0.749 587 L CB -1.153 40.932 42.059 0.044 0.000 0.901 587 L HN -0.020 nan 8.230 nan 0.000 0.433 588 T N -1.559 112.997 114.554 0.004 0.000 2.896 588 T HA -0.060 4.289 4.350 -0.002 0.000 0.263 588 T C 1.975 176.673 174.700 -0.003 0.000 1.050 588 T CA 1.236 63.328 62.100 -0.013 0.000 1.140 588 T CB -0.154 68.685 68.868 -0.049 0.000 0.877 588 T HN 0.140 nan 8.240 nan 0.000 0.457 589 V N 1.889 121.793 119.914 -0.017 0.000 2.343 589 V HA -0.142 3.977 4.120 -0.002 0.000 0.247 589 V C 2.733 178.868 176.094 0.068 0.000 1.051 589 V CA 1.621 63.922 62.300 0.003 0.000 1.036 589 V CB -0.472 31.316 31.823 -0.059 0.000 0.654 589 V HN 0.449 nan 8.190 nan 0.000 0.451 590 E N 0.652 120.906 120.200 0.092 0.000 2.031 590 E HA -0.289 4.060 4.350 -0.002 0.000 0.193 590 E C 2.366 179.055 176.600 0.149 0.000 0.994 590 E CA 2.125 58.603 56.400 0.130 0.000 0.800 590 E CB -0.279 29.485 29.700 0.108 0.000 0.752 590 E HN 0.833 nan 8.360 nan 0.000 0.447 591 Q N 0.224 120.082 119.800 0.096 0.000 2.135 591 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 591 Q C 2.156 178.188 176.000 0.053 0.000 0.981 591 Q CA 1.441 57.286 55.803 0.070 0.000 0.856 591 Q CB -0.239 28.524 28.738 0.041 0.000 0.902 591 Q HN 0.145 nan 8.270 nan 0.000 0.425 592 R N -0.555 119.975 120.500 0.049 0.000 2.093 592 R HA -0.012 4.327 4.340 -0.002 0.000 0.224 592 R C 2.268 178.604 176.300 0.059 0.000 1.101 592 R CA 1.325 57.447 56.100 0.037 0.000 0.979 592 R CB -0.197 30.113 30.300 0.017 0.000 0.877 592 R HN 0.293 nan 8.270 nan 0.000 0.441 593 M N 0.926 120.588 119.600 0.103 0.000 2.229 593 M HA -0.098 4.380 4.480 -0.002 0.000 0.264 593 M C 2.055 178.387 176.300 0.054 0.000 1.063 593 M CA 1.543 56.927 55.300 0.141 0.000 1.114 593 M CB -0.246 32.507 32.600 0.255 0.000 1.387 593 M HN -0.092 nan 8.290 nan 0.000 0.420 594 R N -0.403 120.092 120.500 -0.008 0.000 2.073 594 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 594 R C 2.002 178.323 176.300 0.036 0.000 1.134 594 R CA 1.762 57.738 56.100 -0.207 0.000 0.952 594 R CB -0.490 29.805 30.300 -0.009 0.000 0.850 594 R HN 0.448 nan 8.270 nan 0.000 0.433 595 A N 0.370 123.210 122.820 0.033 0.000 1.877 595 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 595 A C 2.501 180.116 177.584 0.050 0.000 1.186 595 A CA 1.563 53.623 52.037 0.039 0.000 0.620 595 A CB -0.952 18.056 19.000 0.014 0.000 0.822 595 A HN 0.607 nan 8.150 nan 0.000 0.443 596 C N -2.067 117.264 119.300 0.051 0.000 2.425 596 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 596 C C 2.513 177.541 174.990 0.063 0.000 1.280 596 C CA 1.053 60.101 59.018 0.051 0.000 1.744 596 C CB -1.544 26.232 27.740 0.061 0.000 1.989 596 C HN 0.734 nan 8.230 nan 0.000 0.491 597 Y N 0.276 120.548 120.300 -0.046 0.000 2.109 597 Y HA -0.168 4.381 4.550 -0.002 0.000 0.285 597 Y C 2.307 178.118 175.900 -0.148 0.000 1.131 597 Y CA 1.439 59.475 58.100 -0.107 0.000 1.121 597 Y CB -1.102 37.236 38.460 -0.203 0.000 0.987 597 Y HN 0.389 nan 8.280 nan 0.000 0.495 598 Y N -0.087 119.927 120.300 -0.477 0.000 2.315 598 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 598 Y C 3.115 178.827 175.900 -0.313 0.000 1.154 598 Y CA 1.789 59.591 58.100 -0.496 0.000 1.229 598 Y CB -0.915 37.391 38.460 -0.257 0.000 0.980 598 Y HN 0.282 nan 8.280 nan 0.000 0.540 599 S N -0.063 115.583 115.700 -0.090 0.000 2.348 599 S HA -0.173 4.296 4.470 -0.002 0.000 0.221 599 S C 2.014 176.553 174.600 -0.101 0.000 1.033 599 S CA 1.412 59.574 58.200 -0.064 0.000 1.010 599 S CB -0.520 62.665 63.200 -0.025 0.000 0.891 599 S HN 0.432 nan 8.310 nan 0.000 0.442 600 L N 1.283 122.434 121.223 -0.120 0.000 1.994 600 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 600 L C 3.075 179.859 176.870 -0.144 0.000 1.071 600 L CA 1.317 56.103 54.840 -0.090 0.000 0.745 600 L CB -0.872 41.169 42.059 -0.029 0.000 0.892 600 L HN 0.437 nan 8.230 nan 0.000 0.431 601 A N 0.277 122.901 122.820 -0.327 0.000 1.986 601 A HA -0.230 4.088 4.320 -0.002 0.000 0.220 601 A C 2.407 179.863 177.584 -0.213 0.000 1.171 601 A CA 2.032 53.859 52.037 -0.349 0.000 0.640 601 A CB -0.747 17.750 19.000 -0.839 0.000 0.811 601 A HN 0.559 nan 8.150 nan 0.000 0.451 602 S N -1.002 114.587 115.700 -0.185 0.000 2.603 602 S HA 0.038 4.507 4.470 -0.002 0.000 0.229 602 S C 1.165 175.730 174.600 -0.059 0.000 0.972 602 S CA 0.975 59.117 58.200 -0.098 0.000 0.935 602 S CB -0.154 63.007 63.200 -0.065 0.000 0.769 602 S HN 0.639 nan 8.310 nan 0.000 0.536 603 K N 0.574 120.941 120.400 -0.055 0.000 2.374 603 K HA 0.325 4.644 4.320 -0.002 0.000 0.202 603 K C -0.429 176.164 176.600 -0.011 0.000 1.040 603 K CA -0.128 56.143 56.287 -0.027 0.000 1.085 603 K CB 0.991 33.477 32.500 -0.022 0.000 0.873 603 K HN 0.200 nan 8.250 nan 0.000 0.539 604 V N 2.341 122.249 119.914 -0.010 0.000 2.834 604 V HA 0.093 4.212 4.120 -0.002 0.000 0.301 604 V C 0.343 176.454 176.094 0.028 0.000 1.066 604 V CA -0.397 61.914 62.300 0.019 0.000 1.052 604 V CB 1.408 33.255 31.823 0.039 0.000 1.021 604 V HN 0.127 nan 8.190 nan 0.000 0.480 605 E N 1.935 122.159 120.200 0.040 0.000 2.179 605 E HA 0.601 4.950 4.350 -0.002 0.000 0.275 605 E C 0.392 177.031 176.600 0.065 0.000 0.945 605 E CA 0.476 56.903 56.400 0.045 0.000 0.792 605 E CB 1.778 31.498 29.700 0.033 0.000 1.125 605 E HN 1.016 nan 8.360 nan 0.000 0.397 606 G N 2.454 111.306 108.800 0.086 0.000 2.660 606 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.215 606 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.215 606 G C -0.520 174.477 174.900 0.162 0.000 1.345 606 G CA -0.073 45.077 45.100 0.084 0.000 0.877 606 G HN 0.953 nan 8.290 nan 0.000 0.549 607 H N -0.978 118.130 119.070 0.063 0.000 2.904 607 H HA 0.662 5.216 4.556 -0.002 0.000 0.290 607 H C -0.562 174.838 175.328 0.120 0.000 1.437 607 H CA -0.106 55.965 56.048 0.038 0.000 1.147 607 H CB 0.819 30.518 29.762 -0.105 0.000 1.824 607 H HN 1.564 nan 8.280 nan 0.000 0.505 608 H N -0.786 118.319 119.070 0.059 0.000 3.048 608 H HA 0.514 5.069 4.556 -0.002 0.000 0.296 608 H C -1.006 174.363 175.328 0.069 0.000 1.508 608 H CA -0.676 55.419 56.048 0.079 0.000 1.250 608 H CB 1.233 30.880 29.762 -0.193 0.000 1.896 608 H HN 0.656 nan 8.280 nan 0.000 0.604 609 H N -1.604 117.575 119.070 0.181 0.000 2.649 609 H HA 0.220 4.774 4.556 -0.002 0.000 0.337 609 H C 0.030 175.417 175.328 0.098 0.000 1.282 609 H CA -0.613 55.498 56.048 0.105 0.000 1.333 609 H CB 0.392 30.236 29.762 0.137 0.000 1.787 609 H HN 0.524 nan 8.280 nan 0.000 0.632 610 H N 1.378 120.515 119.070 0.113 0.000 3.046 610 H HA -0.024 4.531 4.556 -0.002 0.000 0.303 610 H C 0.079 175.444 175.328 0.061 0.000 1.002 610 H CA 1.017 57.048 56.048 -0.028 0.000 1.460 610 H CB -0.544 29.120 29.762 -0.164 0.000 1.493 610 H HN 0.837 nan 8.280 nan 0.000 0.559 611 H N 1.935 121.066 119.070 0.101 0.000 2.884 611 H HA -0.250 4.305 4.556 -0.002 0.000 0.289 611 H C 0.255 175.724 175.328 0.234 0.000 1.142 611 H CA 1.096 57.138 56.048 -0.011 0.000 1.158 611 H CB -0.781 28.712 29.762 -0.448 0.000 1.325 611 H HN 0.674 nan 8.280 nan 0.000 0.366 612 H N 0.000 119.284 119.070 0.356 0.000 2.539 612 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 612 H CA 0.000 56.260 56.048 0.353 0.000 1.023 612 H CB 0.000 29.906 29.762 0.240 0.000 1.292 612 H HN 0.000 nan 8.280 nan 0.000 0.496