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 1gl4_1_A DATA FIRST_RESID 359 DATA SEQUENCE TcANNRHQcS VHAEcRDYAT GFccRcVANY TGNGRQcVAE GSPQRVNGKV DATA SEQUENCE KGRIFVGSSQ VPVVFENTDL HSYVVMNHGR SYTAISTIPE TVGYSLLPLA DATA SEQUENCE PIGGIIGWMF AVEQDGFKNG FSITGGEFTR QAEVTFLGHP GKLVLKQQFS DATA SEQUENCE GIDEHGHLTI STELEGRVPQ IPYGASVHIE PYTELYHYSS SVITSSSTRE DATA SEQUENCE YTVMEPDQDG AAPSHTHIYQ WRQTITFQEc AHDDARPALP STQQLSVDSV DATA SEQUENCE FVLYNKEERI LRYALSNSIG PVR 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 359 T HA 0.000 nan 4.350 nan 0.000 0.228 359 T C 0.000 174.434 174.700 -0.444 0.000 1.109 359 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 359 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 360 c N 1.171 119.543 118.600 -0.381 0.000 2.432 360 c HA 0.206 4.778 4.570 0.004 0.000 0.277 360 c C 3.302 177.231 174.090 -0.269 0.000 1.249 360 c CA 1.392 57.466 56.329 -0.426 0.000 1.725 360 c CB -1.791 40.600 42.510 -0.199 0.000 2.028 360 c HN 1.055 nan 8.230 nan 0.000 0.477 361 A N 1.093 123.815 122.820 -0.163 0.000 2.084 361 A HA -0.199 4.124 4.320 0.004 0.000 0.221 361 A C 1.802 179.330 177.584 -0.093 0.000 1.161 361 A CA 2.039 54.014 52.037 -0.103 0.000 0.653 361 A CB -0.414 18.543 19.000 -0.072 0.000 0.802 361 A HN 0.764 nan 8.150 nan 0.000 0.457 362 N N -0.947 117.679 118.700 -0.124 0.000 2.463 362 N HA 0.014 4.757 4.740 0.004 0.000 0.183 362 N C -0.034 175.464 175.510 -0.020 0.000 1.064 362 N CA 0.369 53.380 53.050 -0.066 0.000 0.879 362 N CB 0.101 38.563 38.487 -0.042 0.000 1.148 362 N HN 0.408 nan 8.380 nan 0.000 0.451 363 N N 0.687 119.265 118.700 -0.204 0.000 2.553 363 N HA 0.210 4.953 4.740 0.004 0.000 0.298 363 N C 0.706 175.978 175.510 -0.397 0.000 1.596 363 N CA -0.062 52.862 53.050 -0.211 0.000 0.910 363 N CB 1.184 39.521 38.487 -0.250 0.000 1.336 363 N HN 0.111 nan 8.380 nan 0.000 0.497 364 R N 0.390 120.780 120.500 -0.183 0.000 2.115 364 R HA -0.089 4.254 4.340 0.004 0.000 0.230 364 R C 1.928 178.197 176.300 -0.051 0.000 1.111 364 R CA 1.086 57.102 56.100 -0.140 0.000 0.976 364 R CB -0.200 30.058 30.300 -0.070 0.000 0.870 364 R HN 0.458 nan 8.270 nan 0.000 0.445 365 H N 0.126 119.163 119.070 -0.055 0.000 2.518 365 H HA -0.056 4.502 4.556 0.005 0.000 0.292 365 H C 1.089 176.433 175.328 0.027 0.000 1.068 365 H CA 0.712 56.750 56.048 -0.017 0.000 1.275 365 H CB 0.005 29.756 29.762 -0.017 0.000 1.375 365 H HN 0.172 nan 8.280 nan 0.000 0.563 366 Q N 0.681 120.208 119.800 -0.456 0.000 2.297 366 Q HA 0.037 4.379 4.340 0.004 0.000 0.204 366 Q C 1.038 177.032 176.000 -0.010 0.000 0.962 366 Q CA 0.355 56.029 55.803 -0.215 0.000 0.879 366 Q CB -0.078 28.636 28.738 -0.042 0.000 0.947 366 Q HN 0.416 nan 8.270 nan 0.000 0.462 367 c N 0.630 119.243 118.600 0.022 0.000 2.500 367 c HA 0.371 4.944 4.570 0.004 0.000 0.367 367 c C 1.262 175.365 174.090 0.021 0.000 1.283 367 c CA -0.969 55.391 56.329 0.051 0.000 2.456 367 c CB 0.993 43.544 42.510 0.068 0.000 2.457 367 c HN 0.316 nan 8.230 nan 0.000 0.632 368 S N 0.243 115.959 115.700 0.027 0.000 2.585 368 S HA 0.137 4.610 4.470 0.004 0.000 0.273 368 S C 1.135 175.699 174.600 -0.060 0.000 1.339 368 S CA -0.128 58.077 58.200 0.009 0.000 1.028 368 S CB 0.754 63.993 63.200 0.065 0.000 0.906 368 S HN 1.014 nan 8.310 nan 0.000 0.528 369 V N 1.861 121.676 119.914 -0.165 0.000 2.913 369 V HA 0.017 4.139 4.120 0.004 0.000 0.260 369 V C 1.229 177.125 176.094 -0.329 0.000 1.098 369 V CA 1.324 63.468 62.300 -0.260 0.000 1.121 369 V CB -1.109 30.501 31.823 -0.355 0.000 0.714 369 V HN 0.911 nan 8.190 nan 0.000 0.487 370 H N 1.026 120.011 119.070 -0.142 0.000 2.537 370 H HA 0.762 5.321 4.556 0.004 0.000 0.295 370 H C 0.600 175.796 175.328 -0.219 0.000 1.054 370 H CA 0.540 56.392 56.048 -0.327 0.000 1.156 370 H CB 0.171 29.581 29.762 -0.587 0.000 1.468 370 H HN 0.677 nan 8.280 nan 0.000 0.551 371 A N 0.440 123.244 122.820 -0.027 0.000 2.479 371 A HA 0.540 4.862 4.320 0.004 0.000 0.296 371 A C -0.358 177.231 177.584 0.007 0.000 1.121 371 A CA -0.744 51.297 52.037 0.006 0.000 0.743 371 A CB 2.224 21.245 19.000 0.036 0.000 1.323 371 A HN 0.217 nan 8.150 nan 0.000 0.415 372 E N -0.395 119.823 120.200 0.029 0.000 2.202 372 E HA 0.458 4.810 4.350 0.004 0.000 0.272 372 E C -1.190 175.451 176.600 0.068 0.000 0.951 372 E CA -0.471 55.950 56.400 0.034 0.000 0.813 372 E CB 2.031 31.751 29.700 0.033 0.000 1.151 372 E HN 0.627 nan 8.360 nan 0.000 0.398 373 c N 2.791 121.428 118.600 0.062 0.000 2.376 373 c HA 0.576 5.149 4.570 0.004 0.000 0.335 373 c C -0.733 173.415 174.090 0.097 0.000 1.229 373 c CA -0.438 55.958 56.329 0.111 0.000 1.867 373 c CB -0.170 42.367 42.510 0.046 0.000 2.319 373 c HN 0.735 nan 8.230 nan 0.000 0.515 374 R N 3.748 124.355 120.500 0.178 0.000 2.604 374 R HA 0.427 4.769 4.340 0.004 0.000 0.281 374 R C -1.536 174.803 176.300 0.066 0.000 1.020 374 R CA -0.642 55.493 56.100 0.059 0.000 0.899 374 R CB 1.669 31.994 30.300 0.042 0.000 1.205 374 R HN 0.706 nan 8.270 nan 0.000 0.450 375 D N 1.542 121.854 120.400 -0.146 0.000 2.225 375 D HA 0.336 4.978 4.640 0.004 0.000 0.249 375 D C -0.552 175.504 176.300 -0.408 0.000 1.052 375 D CA 0.297 54.245 54.000 -0.088 0.000 0.909 375 D CB 1.285 42.047 40.800 -0.064 0.000 1.186 375 D HN 0.270 nan 8.370 nan 0.000 0.431 376 Y N -0.673 119.624 120.300 -0.005 0.000 2.669 376 Y HA 0.381 4.933 4.550 0.004 0.000 0.335 376 Y C 1.182 177.056 175.900 -0.045 0.000 1.116 376 Y CA -1.036 57.054 58.100 -0.016 0.000 1.081 376 Y CB 0.975 39.437 38.460 0.004 0.000 1.297 376 Y HN 0.375 nan 8.280 nan 0.000 0.484 377 A N 0.051 122.963 122.820 0.153 0.000 1.881 377 A HA -0.264 4.059 4.320 0.004 0.000 0.219 377 A C 1.935 179.545 177.584 0.044 0.000 1.215 377 A CA 3.296 55.381 52.037 0.080 0.000 0.648 377 A CB -1.539 17.513 19.000 0.088 0.000 0.832 377 A HN 0.890 nan 8.150 nan 0.000 0.455 378 T N -4.723 109.857 114.554 0.044 0.000 3.057 378 T HA 0.491 4.843 4.350 0.004 0.000 0.254 378 T C 0.810 175.323 174.700 -0.311 0.000 1.094 378 T CA 0.984 63.085 62.100 0.002 0.000 1.088 378 T CB 0.273 69.258 68.868 0.194 0.000 0.934 378 T HN 1.520 nan 8.240 nan 0.000 0.497 379 G N 1.089 109.504 108.800 -0.642 0.000 2.325 379 G HA2 0.441 4.404 3.960 0.004 0.000 0.295 379 G HA3 0.441 4.404 3.960 0.004 0.000 0.295 379 G C -1.754 172.949 174.900 -0.329 0.000 1.274 379 G CA -0.683 43.937 45.100 -0.800 0.000 0.857 379 G HN 0.448 nan 8.290 nan 0.000 0.499 380 F N -1.109 118.742 119.950 -0.164 0.000 2.575 380 F HA 0.911 5.441 4.527 0.005 0.000 0.330 380 F C -0.207 175.727 175.800 0.223 0.000 1.056 380 F CA -1.675 56.411 58.000 0.143 0.000 0.964 380 F CB 1.433 40.477 39.000 0.074 0.000 1.258 380 F HN 0.583 nan 8.300 nan 0.000 0.484 381 c N 0.443 119.215 118.600 0.287 0.000 2.898 381 c HA 0.704 5.277 4.570 0.004 0.000 0.304 381 c C -0.643 173.585 174.090 0.229 0.000 1.237 381 c CA -0.847 55.541 56.329 0.100 0.000 1.529 381 c CB 1.268 43.783 42.510 0.008 0.000 2.021 381 c HN 1.110 nan 8.230 nan 0.000 0.474 382 c N 1.514 120.192 118.600 0.130 0.000 2.397 382 c HA 0.888 5.461 4.570 0.004 0.000 0.343 382 c C 0.052 174.187 174.090 0.076 0.000 1.188 382 c CA -0.564 55.843 56.329 0.129 0.000 1.992 382 c CB 0.869 43.444 42.510 0.108 0.000 2.358 382 c HN 0.938 nan 8.230 nan 0.000 0.518 383 R N 0.722 121.265 120.500 0.071 0.000 2.515 383 R HA 0.449 4.792 4.340 0.004 0.000 0.278 383 R C -1.304 175.025 176.300 0.049 0.000 1.107 383 R CA -0.355 55.775 56.100 0.050 0.000 0.945 383 R CB 1.007 31.342 30.300 0.059 0.000 1.219 383 R HN 0.934 nan 8.270 nan 0.000 0.434 384 c N 2.995 121.627 118.600 0.053 0.000 2.657 384 c HA 0.139 4.712 4.570 0.004 0.000 0.420 384 c C 1.322 175.455 174.090 0.071 0.000 1.323 384 c CA -0.538 55.837 56.329 0.076 0.000 1.894 384 c CB 0.267 42.855 42.510 0.131 0.000 2.681 384 c HN 0.573 nan 8.230 nan 0.000 0.613 385 V N 3.764 123.706 119.914 0.046 0.000 3.264 385 V HA 0.546 4.669 4.120 0.004 0.000 0.304 385 V C 0.915 177.090 176.094 0.135 0.000 1.086 385 V CA -0.117 62.214 62.300 0.052 0.000 1.090 385 V CB 1.131 32.950 31.823 -0.007 0.000 1.112 385 V HN 1.162 nan 8.190 nan 0.000 0.472 386 A N 3.744 126.633 122.820 0.115 0.000 2.565 386 A HA 0.194 4.517 4.320 0.004 0.000 0.237 386 A C 0.936 178.643 177.584 0.205 0.000 1.053 386 A CA 0.807 52.919 52.037 0.124 0.000 0.755 386 A CB -0.558 18.490 19.000 0.080 0.000 0.980 386 A HN 1.438 nan 8.150 nan 0.000 0.506 387 N N -1.193 117.581 118.700 0.125 0.000 2.925 387 N HA -0.169 4.574 4.740 0.004 0.000 0.244 387 N C -1.119 174.319 175.510 -0.119 0.000 1.000 387 N CA 1.707 54.771 53.050 0.023 0.000 0.895 387 N CB -1.694 36.800 38.487 0.011 0.000 1.119 387 N HN 0.687 nan 8.380 nan 0.000 0.569 388 Y N 0.073 120.365 120.300 -0.014 0.000 2.512 388 Y HA 0.559 5.111 4.550 0.004 0.000 0.348 388 Y C 0.717 176.638 175.900 0.036 0.000 0.990 388 Y CA -0.550 57.546 58.100 -0.007 0.000 1.033 388 Y CB 1.824 40.277 38.460 -0.011 0.000 1.259 388 Y HN 0.043 nan 8.280 nan 0.000 0.461 389 T N -0.801 113.873 114.554 0.201 0.000 2.907 389 T HA 0.962 5.315 4.350 0.004 0.000 0.292 389 T C -0.058 174.819 174.700 0.295 0.000 1.043 389 T CA -0.208 62.005 62.100 0.189 0.000 1.003 389 T CB 2.016 70.974 68.868 0.151 0.000 1.084 389 T HN 1.331 nan 8.240 nan 0.000 0.483 390 G N 1.599 110.477 108.800 0.129 0.000 2.339 390 G HA2 0.204 4.167 3.960 0.004 0.000 0.275 390 G HA3 0.204 4.167 3.960 0.004 0.000 0.275 390 G C -0.751 174.040 174.900 -0.181 0.000 1.323 390 G CA -0.126 44.916 45.100 -0.097 0.000 0.927 390 G HN 1.116 nan 8.290 nan 0.000 0.486 391 N N 0.232 118.782 118.700 -0.250 0.000 2.275 391 N HA 0.424 5.166 4.740 0.004 0.000 0.236 391 N C 1.478 176.942 175.510 -0.077 0.000 1.154 391 N CA 1.017 53.964 53.050 -0.171 0.000 0.866 391 N CB 0.761 39.117 38.487 -0.219 0.000 1.093 391 N HN 2.323 nan 8.380 nan 0.000 0.515 392 G N 1.459 110.243 108.800 -0.026 0.000 2.579 392 G HA2 -0.387 3.576 3.960 0.004 0.000 0.222 392 G HA3 -0.387 3.576 3.960 0.004 0.000 0.222 392 G C 1.308 176.226 174.900 0.031 0.000 1.201 392 G CA 0.266 45.377 45.100 0.018 0.000 0.710 392 G HN 0.417 nan 8.290 nan 0.000 0.516 393 R N 0.241 120.747 120.500 0.010 0.000 2.153 393 R HA 0.168 4.510 4.340 0.004 0.000 0.218 393 R C 0.356 176.686 176.300 0.050 0.000 1.072 393 R CA 1.117 57.234 56.100 0.028 0.000 0.990 393 R CB 0.018 30.327 30.300 0.015 0.000 0.889 393 R HN 0.400 nan 8.270 nan 0.000 0.452 394 Q N -0.280 119.544 119.800 0.040 0.000 2.285 394 Q HA 0.344 4.687 4.340 0.004 0.000 0.269 394 Q C -1.293 174.826 176.000 0.198 0.000 1.030 394 Q CA -0.404 55.479 55.803 0.133 0.000 0.788 394 Q CB 2.599 31.413 28.738 0.128 0.000 1.266 394 Q HN 0.079 nan 8.270 nan 0.000 0.438 395 c N 1.364 120.169 118.600 0.341 0.000 2.888 395 c HA 0.865 5.437 4.570 0.004 0.000 0.308 395 c C -0.057 174.311 174.090 0.464 0.000 1.213 395 c CA -0.830 55.750 56.329 0.418 0.000 1.461 395 c CB 1.754 44.459 42.510 0.326 0.000 1.934 395 c HN 0.693 nan 8.230 nan 0.000 0.474 396 V N -0.394 119.762 119.914 0.403 0.000 2.925 396 V HA 0.964 5.087 4.120 0.004 0.000 0.311 396 V C 0.043 176.113 176.094 -0.039 0.000 1.104 396 V CA -0.645 61.751 62.300 0.161 0.000 0.954 396 V CB 1.314 33.105 31.823 -0.053 0.000 1.022 396 V HN 1.330 nan 8.190 nan 0.000 0.427 397 A N 2.330 124.952 122.820 -0.329 0.000 2.462 397 A HA 0.424 4.746 4.320 0.004 0.000 0.243 397 A C 0.422 177.762 177.584 -0.406 0.000 1.076 397 A CA -0.182 51.412 52.037 -0.738 0.000 0.773 397 A CB -0.306 18.279 19.000 -0.692 0.000 1.010 397 A HN 0.965 nan 8.150 nan 0.000 0.493 398 E N 0.670 120.646 120.200 -0.374 0.000 2.413 398 E HA 0.328 4.680 4.350 0.004 0.000 0.263 398 E C 1.193 177.678 176.600 -0.192 0.000 1.015 398 E CA 0.873 57.148 56.400 -0.209 0.000 0.916 398 E CB 0.282 29.892 29.700 -0.150 0.000 0.947 398 E HN 1.277 nan 8.360 nan 0.000 0.440 399 G N 2.321 111.031 108.800 -0.150 0.000 2.166 399 G HA2 -0.340 3.623 3.960 0.004 0.000 0.260 399 G HA3 -0.340 3.623 3.960 0.004 0.000 0.260 399 G C 0.256 175.034 174.900 -0.203 0.000 0.986 399 G CA 0.658 45.674 45.100 -0.140 0.000 0.683 399 G HN 0.626 nan 8.290 nan 0.000 0.527 400 S N -0.251 115.302 115.700 -0.244 0.000 2.616 400 S HA 0.760 5.233 4.470 0.004 0.000 0.277 400 S C -2.382 172.011 174.600 -0.345 0.000 1.234 400 S CA -1.595 56.450 58.200 -0.258 0.000 1.028 400 S CB 2.752 65.808 63.200 -0.239 0.000 0.988 400 S HN 0.076 nan 8.310 nan 0.000 0.522 401 P HA 0.382 nan 4.420 nan 0.000 0.278 401 P C -0.856 176.138 177.300 -0.511 0.000 1.238 401 P CA -0.318 62.485 63.100 -0.494 0.000 0.794 401 P CB 0.528 32.021 31.700 -0.345 0.000 0.955 402 Q N 2.091 121.475 119.800 -0.694 0.000 2.389 402 Q HA 0.497 4.840 4.340 0.004 0.000 0.277 402 Q C -0.498 175.183 176.000 -0.532 0.000 1.082 402 Q CA -0.580 54.894 55.803 -0.549 0.000 0.810 402 Q CB 3.116 31.448 28.738 -0.677 0.000 1.374 402 Q HN 0.409 nan 8.270 nan 0.000 0.422 403 R N 0.141 120.469 120.500 -0.287 0.000 2.670 403 R HA 0.771 5.114 4.340 0.004 0.000 0.289 403 R C -0.806 175.414 176.300 -0.133 0.000 0.965 403 R CA -0.800 55.163 56.100 -0.228 0.000 0.899 403 R CB 1.991 32.222 30.300 -0.115 0.000 1.173 403 R HN 0.264 nan 8.270 nan 0.000 0.456 404 V N 2.524 122.346 119.914 -0.153 0.000 2.540 404 V HA 0.452 4.574 4.120 0.004 0.000 0.302 404 V C -0.491 175.565 176.094 -0.063 0.000 1.035 404 V CA -0.980 61.310 62.300 -0.016 0.000 0.873 404 V CB 1.774 33.657 31.823 0.100 0.000 0.992 404 V HN 0.731 nan 8.190 nan 0.000 0.428 405 N N 2.272 120.975 118.700 0.004 0.000 2.229 405 N HA 0.866 5.609 4.740 0.004 0.000 0.298 405 N C -0.148 175.388 175.510 0.043 0.000 1.114 405 N CA -0.155 52.911 53.050 0.026 0.000 0.776 405 N CB 2.893 41.379 38.487 -0.002 0.000 1.501 405 N HN 1.014 nan 8.380 nan 0.000 0.474 406 G N 0.389 109.214 108.800 0.043 0.000 2.430 406 G HA2 0.278 4.241 3.960 0.004 0.000 0.300 406 G HA3 0.278 4.241 3.960 0.004 0.000 0.300 406 G C -1.667 173.254 174.900 0.035 0.000 1.330 406 G CA -0.473 44.641 45.100 0.023 0.000 0.813 406 G HN 0.200 nan 8.290 nan 0.000 0.487 407 K N -0.527 119.889 120.400 0.027 0.000 2.166 407 K HA 0.793 5.116 4.320 0.004 0.000 0.245 407 K C -0.832 175.802 176.600 0.057 0.000 0.967 407 K CA -0.701 55.614 56.287 0.047 0.000 0.863 407 K CB 2.205 34.731 32.500 0.043 0.000 1.107 407 K HN 0.382 nan 8.250 nan 0.000 0.436 408 V N 1.990 121.966 119.914 0.104 0.000 2.638 408 V HA 0.408 4.531 4.120 0.004 0.000 0.306 408 V C -0.609 175.603 176.094 0.197 0.000 1.052 408 V CA -0.966 61.428 62.300 0.156 0.000 0.885 408 V CB 1.911 33.871 31.823 0.227 0.000 0.999 408 V HN 0.775 nan 8.190 nan 0.000 0.424 409 K N 2.760 123.203 120.400 0.072 0.000 2.422 409 K HA 0.943 5.265 4.320 0.004 0.000 0.251 409 K C -0.421 175.952 176.600 -0.378 0.000 0.933 409 K CA -0.651 55.568 56.287 -0.113 0.000 0.798 409 K CB 2.751 35.199 32.500 -0.087 0.000 1.238 409 K HN 0.857 nan 8.250 nan 0.000 0.428 410 G N 1.418 109.635 108.800 -0.972 0.000 2.690 410 G HA2 0.521 4.484 3.960 0.004 0.000 0.293 410 G HA3 0.521 4.484 3.960 0.004 0.000 0.293 410 G C -1.723 172.755 174.900 -0.705 0.000 1.399 410 G CA -1.054 43.505 45.100 -0.902 0.000 0.890 410 G HN 0.564 nan 8.290 nan 0.000 0.485 411 R N 1.363 121.642 120.500 -0.369 0.000 2.680 411 R HA 0.482 4.825 4.340 0.004 0.000 0.278 411 R C -1.421 174.765 176.300 -0.190 0.000 1.582 411 R CA -0.471 55.466 56.100 -0.271 0.000 1.177 411 R CB 0.467 30.660 30.300 -0.178 0.000 1.232 411 R HN 0.426 nan 8.270 nan 0.000 0.528 412 I N 4.428 124.885 120.570 -0.188 0.000 2.436 412 I HA 0.355 4.528 4.170 0.004 0.000 0.289 412 I C -0.714 175.335 176.117 -0.113 0.000 1.010 412 I CA -0.902 60.365 61.300 -0.056 0.000 1.098 412 I CB 1.633 39.668 38.000 0.058 0.000 1.266 412 I HN 0.360 nan 8.210 nan 0.000 0.434 413 F N 5.627 125.578 119.950 0.001 0.000 2.420 413 F HA 0.353 4.883 4.527 0.004 0.000 0.352 413 F C 0.327 176.115 175.800 -0.019 0.000 1.108 413 F CA -0.533 57.464 58.000 -0.004 0.000 1.162 413 F CB 1.071 40.065 39.000 -0.010 0.000 1.118 413 F HN 0.035 nan 8.300 nan 0.000 0.510 414 V N 3.830 123.823 119.914 0.131 0.000 2.427 414 V HA 0.643 4.766 4.120 0.004 0.000 0.286 414 V C 0.772 176.890 176.094 0.040 0.000 1.034 414 V CA -0.034 62.300 62.300 0.056 0.000 0.893 414 V CB 0.639 32.491 31.823 0.049 0.000 0.982 414 V HN 1.080 nan 8.190 nan 0.000 0.452 415 G N 5.064 113.850 108.800 -0.024 0.000 2.634 415 G HA2 -0.342 3.621 3.960 0.004 0.000 0.318 415 G HA3 -0.342 3.621 3.960 0.004 0.000 0.318 415 G C 0.934 175.837 174.900 0.005 0.000 1.207 415 G CA 0.880 45.961 45.100 -0.032 0.000 0.987 415 G HN 1.590 nan 8.290 nan 0.000 0.547 416 S N -0.478 115.233 115.700 0.019 0.000 2.568 416 S HA 0.587 5.059 4.470 0.004 0.000 0.232 416 S C 0.842 175.473 174.600 0.051 0.000 0.975 416 S CA 1.153 59.367 58.200 0.024 0.000 0.949 416 S CB 0.495 63.703 63.200 0.014 0.000 0.829 416 S HN 1.609 nan 8.310 nan 0.000 0.479 417 S N 1.408 117.160 115.700 0.088 0.000 2.560 417 S HA 0.132 4.605 4.470 0.004 0.000 0.284 417 S C 0.945 175.681 174.600 0.226 0.000 1.327 417 S CA -0.266 58.011 58.200 0.128 0.000 1.055 417 S CB 0.494 63.767 63.200 0.122 0.000 0.868 417 S HN 0.447 nan 8.310 nan 0.000 0.506 418 Q N 2.485 122.399 119.800 0.190 0.000 2.319 418 Q HA 0.243 4.586 4.340 0.004 0.000 0.202 418 Q C -0.364 175.849 176.000 0.356 0.000 0.896 418 Q CA 0.246 56.192 55.803 0.238 0.000 0.942 418 Q CB 0.434 29.239 28.738 0.112 0.000 1.083 418 Q HN 0.477 nan 8.270 nan 0.000 0.510 419 V N 3.966 124.011 119.914 0.219 0.000 2.448 419 V HA 0.353 4.476 4.120 0.004 0.000 0.295 419 V C -2.196 173.793 176.094 -0.175 0.000 1.025 419 V CA -1.713 60.614 62.300 0.045 0.000 0.859 419 V CB 2.081 33.915 31.823 0.019 0.000 0.988 419 V HN 0.044 nan 8.190 nan 0.000 0.431 420 P HA 0.366 nan 4.420 nan 0.000 0.282 420 P C -0.803 176.307 177.300 -0.317 0.000 1.259 420 P CA -0.372 62.279 63.100 -0.748 0.000 0.826 420 P CB 1.828 32.719 31.700 -1.348 0.000 1.064 421 V N 2.201 121.994 119.914 -0.201 0.000 2.461 421 V HA 0.189 4.311 4.120 0.004 0.000 0.275 421 V C 0.471 176.530 176.094 -0.058 0.000 1.047 421 V CA -0.278 61.995 62.300 -0.046 0.000 0.955 421 V CB 1.317 33.175 31.823 0.059 0.000 0.988 421 V HN 0.265 nan 8.190 nan 0.000 0.471 422 V N 6.424 126.321 119.914 -0.027 0.000 2.540 422 V HA 0.668 4.791 4.120 0.004 0.000 0.302 422 V C -0.606 175.516 176.094 0.047 0.000 1.035 422 V CA -0.587 61.652 62.300 -0.101 0.000 0.873 422 V CB 1.434 33.190 31.823 -0.112 0.000 0.992 422 V HN 0.796 nan 8.190 nan 0.000 0.428 423 F N 1.532 121.464 119.950 -0.030 0.000 2.581 423 F HA 0.901 5.431 4.527 0.004 0.000 0.311 423 F C -0.609 175.186 175.800 -0.008 0.000 1.113 423 F CA -0.893 57.097 58.000 -0.016 0.000 0.935 423 F CB 1.568 40.560 39.000 -0.013 0.000 1.232 423 F HN 0.434 nan 8.300 nan 0.000 0.445 424 E N 0.675 120.975 120.200 0.167 0.000 2.393 424 E HA 0.377 4.730 4.350 0.004 0.000 0.273 424 E C -0.837 175.835 176.600 0.121 0.000 0.918 424 E CA -1.303 55.153 56.400 0.093 0.000 0.773 424 E CB 1.814 31.528 29.700 0.023 0.000 1.275 424 E HN 0.796 nan 8.360 nan 0.000 0.451 425 N N -0.044 118.713 118.700 0.095 0.000 2.782 425 N HA -0.157 4.586 4.740 0.004 0.000 0.251 425 N C -1.186 174.376 175.510 0.087 0.000 1.101 425 N CA 1.119 54.215 53.050 0.077 0.000 0.764 425 N CB -0.898 37.622 38.487 0.055 0.000 1.122 425 N HN 0.415 nan 8.380 nan 0.000 0.561 426 T N 1.137 115.771 114.554 0.134 0.000 2.907 426 T HA 0.153 4.505 4.350 0.004 0.000 0.298 426 T C -0.193 174.552 174.700 0.076 0.000 1.017 426 T CA -0.177 61.982 62.100 0.098 0.000 1.118 426 T CB 0.668 69.610 68.868 0.123 0.000 0.948 426 T HN 0.090 nan 8.240 nan 0.000 0.531 427 D N 2.150 122.576 120.400 0.043 0.000 2.225 427 D HA 0.371 5.014 4.640 0.004 0.000 0.249 427 D C -0.347 175.988 176.300 0.059 0.000 1.052 427 D CA -0.316 53.712 54.000 0.047 0.000 0.909 427 D CB 1.747 42.564 40.800 0.028 0.000 1.186 427 D HN 0.299 nan 8.370 nan 0.000 0.431 428 L N 2.223 123.493 121.223 0.078 0.000 2.381 428 L HA 0.373 4.715 4.340 0.004 0.000 0.274 428 L C -1.455 175.494 176.870 0.131 0.000 0.988 428 L CA -0.701 54.197 54.840 0.097 0.000 0.824 428 L CB 1.650 43.761 42.059 0.087 0.000 1.263 428 L HN 0.390 nan 8.230 nan 0.000 0.410 429 H N 2.925 122.017 119.070 0.037 0.000 2.689 429 H HA 0.612 5.171 4.556 0.005 0.000 0.346 429 H C -1.556 173.822 175.328 0.082 0.000 1.037 429 H CA -0.183 55.884 56.048 0.032 0.000 1.234 429 H CB 1.973 31.736 29.762 0.002 0.000 1.572 429 H HN 0.538 nan 8.280 nan 0.000 0.524 430 S N 4.270 119.765 115.700 -0.341 0.000 2.536 430 S HA 0.459 4.931 4.470 0.004 0.000 0.287 430 S C -1.916 172.580 174.600 -0.173 0.000 1.101 430 S CA -0.523 57.611 58.200 -0.110 0.000 0.950 430 S CB 0.650 63.879 63.200 0.049 0.000 1.056 430 S HN 0.575 nan 8.310 nan 0.000 0.481 431 Y N 3.748 123.983 120.300 -0.108 0.000 2.425 431 Y HA 0.675 5.227 4.550 0.005 0.000 0.344 431 Y C -0.794 175.105 175.900 -0.001 0.000 0.969 431 Y CA -0.479 57.556 58.100 -0.109 0.000 1.052 431 Y CB 1.599 39.998 38.460 -0.102 0.000 1.215 431 Y HN 0.637 nan 8.280 nan 0.000 0.451 432 V N 2.664 122.311 119.914 -0.445 0.000 3.178 432 V HA 0.768 4.890 4.120 0.004 0.000 0.302 432 V C -1.987 173.757 176.094 -0.583 0.000 1.262 432 V CA -1.034 61.078 62.300 -0.314 0.000 1.030 432 V CB 1.384 33.001 31.823 -0.343 0.000 1.074 432 V HN 0.524 nan 8.190 nan 0.000 0.438 433 V N 4.309 123.983 119.914 -0.400 0.000 2.409 433 V HA 0.468 4.591 4.120 0.004 0.000 0.291 433 V C 0.314 176.148 176.094 -0.434 0.000 1.020 433 V CA -0.644 61.335 62.300 -0.536 0.000 0.848 433 V CB 1.685 33.034 31.823 -0.789 0.000 0.990 433 V HN 0.924 nan 8.190 nan 0.000 0.430 434 M N 3.702 123.061 119.600 -0.402 0.000 2.255 434 M HA 0.032 4.514 4.480 0.004 0.000 0.356 434 M C 1.315 177.557 176.300 -0.096 0.000 1.338 434 M CA 1.044 56.204 55.300 -0.233 0.000 0.962 434 M CB -1.452 31.019 32.600 -0.214 0.000 1.877 434 M HN 0.990 nan 8.290 nan 0.000 0.463 435 N N 0.272 118.973 118.700 0.001 0.000 2.965 435 N HA -0.213 4.530 4.740 0.004 0.000 0.232 435 N C 0.596 176.211 175.510 0.175 0.000 0.913 435 N CA 0.962 54.055 53.050 0.071 0.000 0.981 435 N CB -0.549 37.975 38.487 0.061 0.000 1.077 435 N HN 0.841 nan 8.380 nan 0.000 0.589 436 H N -0.999 118.054 119.070 -0.028 0.000 2.486 436 H HA 0.144 4.702 4.556 0.004 0.000 0.287 436 H C 1.797 177.125 175.328 0.001 0.000 1.010 436 H CA 0.831 56.876 56.048 -0.005 0.000 1.324 436 H CB 0.416 30.187 29.762 0.016 0.000 1.446 436 H HN 0.440 nan 8.280 nan 0.000 0.537 437 G N 1.283 110.159 108.800 0.127 0.000 2.179 437 G HA2 -0.308 3.655 3.960 0.004 0.000 0.260 437 G HA3 -0.308 3.655 3.960 0.004 0.000 0.260 437 G C 0.385 175.312 174.900 0.046 0.000 0.977 437 G CA 0.304 45.441 45.100 0.061 0.000 0.641 437 G HN 0.386 nan 8.290 nan 0.000 0.533 438 R N 0.855 121.401 120.500 0.077 0.000 2.387 438 R HA 0.580 4.923 4.340 0.004 0.000 0.314 438 R C 0.199 176.493 176.300 -0.010 0.000 0.958 438 R CA 0.244 56.335 56.100 -0.015 0.000 0.846 438 R CB 0.984 31.264 30.300 -0.033 0.000 1.147 438 R HN 0.400 nan 8.270 nan 0.000 0.447 439 S N 3.474 119.127 115.700 -0.079 0.000 2.451 439 S HA 0.439 4.911 4.470 0.004 0.000 0.301 439 S C -1.105 173.463 174.600 -0.053 0.000 1.116 439 S CA -0.692 57.535 58.200 0.046 0.000 1.093 439 S CB 0.935 64.204 63.200 0.115 0.000 1.017 439 S HN 0.482 nan 8.310 nan 0.000 0.482 440 Y N 1.078 121.455 120.300 0.128 0.000 2.328 440 Y HA 0.542 5.094 4.550 0.004 0.000 0.336 440 Y C 0.472 176.447 175.900 0.126 0.000 0.960 440 Y CA -0.695 57.480 58.100 0.125 0.000 1.134 440 Y CB 2.023 40.544 38.460 0.102 0.000 1.166 440 Y HN 0.665 nan 8.280 nan 0.000 0.464 441 T N 2.822 117.538 114.554 0.269 0.000 2.841 441 T HA 0.830 5.183 4.350 0.004 0.000 0.283 441 T C -0.718 174.073 174.700 0.153 0.000 1.000 441 T CA -0.781 61.450 62.100 0.218 0.000 0.977 441 T CB 1.398 70.425 68.868 0.265 0.000 0.979 441 T HN 0.687 nan 8.240 nan 0.000 0.446 442 A N 3.164 126.059 122.820 0.125 0.000 2.356 442 A HA 0.859 5.181 4.320 0.004 0.000 0.310 442 A C -0.862 176.751 177.584 0.047 0.000 1.075 442 A CA -0.719 51.353 52.037 0.058 0.000 0.746 442 A CB 0.669 19.712 19.000 0.071 0.000 1.221 442 A HN 0.852 nan 8.150 nan 0.000 0.443 443 I N 1.908 122.467 120.570 -0.018 0.000 2.439 443 I HA 0.395 4.568 4.170 0.004 0.000 0.283 443 I C -0.020 176.066 176.117 -0.050 0.000 1.023 443 I CA -0.212 61.081 61.300 -0.012 0.000 1.100 443 I CB 1.924 39.917 38.000 -0.013 0.000 1.238 443 I HN 0.537 nan 8.210 nan 0.000 0.445 444 S N 3.921 119.597 115.700 -0.040 0.000 2.513 444 S HA 0.737 5.209 4.470 0.004 0.000 0.299 444 S C -0.121 174.440 174.600 -0.065 0.000 1.087 444 S CA 0.188 58.351 58.200 -0.062 0.000 1.012 444 S CB 1.188 64.351 63.200 -0.062 0.000 1.044 444 S HN 0.898 nan 8.310 nan 0.000 0.485 445 T N 1.772 116.278 114.554 -0.080 0.000 4.329 445 T HA -0.098 4.255 4.350 0.004 0.000 0.348 445 T C -0.649 173.953 174.700 -0.164 0.000 0.756 445 T CA -0.383 61.669 62.100 -0.080 0.000 2.005 445 T CB -2.566 66.276 68.868 -0.044 0.000 1.869 445 T HN 0.465 nan 8.240 nan 0.000 0.957 446 I N 1.486 121.958 120.570 -0.164 0.000 2.382 446 I HA 0.455 4.628 4.170 0.004 0.000 0.286 446 I C -2.166 173.850 176.117 -0.167 0.000 1.002 446 I CA -2.581 58.534 61.300 -0.310 0.000 1.135 446 I CB 1.590 39.441 38.000 -0.248 0.000 1.288 446 I HN 0.146 nan 8.210 nan 0.000 0.448 447 P HA 0.072 nan 4.420 nan 0.000 0.266 447 P C 0.363 177.572 177.300 -0.151 0.000 1.195 447 P CA -0.020 63.018 63.100 -0.103 0.000 0.768 447 P CB 0.623 32.287 31.700 -0.060 0.000 0.838 448 E N 0.337 120.504 120.200 -0.054 0.000 2.265 448 E HA -0.170 4.182 4.350 0.004 0.000 0.196 448 E C 1.498 177.961 176.600 -0.229 0.000 0.996 448 E CA 1.665 57.984 56.400 -0.135 0.000 0.832 448 E CB -1.358 28.323 29.700 -0.031 0.000 0.756 448 E HN 0.543 nan 8.360 nan 0.000 0.491 449 T N -2.360 112.169 114.554 -0.042 0.000 3.051 449 T HA -0.007 4.346 4.350 0.004 0.000 0.269 449 T C 1.684 176.409 174.700 0.041 0.000 1.127 449 T CA 0.875 63.037 62.100 0.103 0.000 1.107 449 T CB 0.112 69.050 68.868 0.117 0.000 0.898 449 T HN 0.138 nan 8.240 nan 0.000 0.517 450 V N -0.287 119.560 119.914 -0.111 0.000 3.426 450 V HA 0.433 4.555 4.120 0.004 0.000 0.271 450 V C 2.302 178.212 176.094 -0.307 0.000 1.530 450 V CA 0.632 62.866 62.300 -0.111 0.000 1.021 450 V CB 0.047 31.860 31.823 -0.018 0.000 0.824 450 V HN 0.480 nan 8.190 nan 0.000 0.432 451 G N 0.176 108.556 108.800 -0.699 0.000 2.529 451 G HA2 -0.318 3.644 3.960 0.004 0.000 0.219 451 G HA3 -0.318 3.644 3.960 0.004 0.000 0.219 451 G C 1.215 175.514 174.900 -1.001 0.000 1.177 451 G CA 1.981 46.228 45.100 -1.421 0.000 0.773 451 G HN 0.599 nan 8.290 nan 0.000 0.573 452 Y N 1.008 120.982 120.300 -0.543 0.000 2.242 452 Y HA 0.014 4.566 4.550 0.004 0.000 0.291 452 Y C 3.210 179.070 175.900 -0.068 0.000 1.137 452 Y CA 1.167 59.163 58.100 -0.173 0.000 1.181 452 Y CB -0.086 38.337 38.460 -0.063 0.000 0.989 452 Y HN 0.133 nan 8.280 nan 0.000 0.527 453 S N -0.078 115.656 115.700 0.058 0.000 2.515 453 S HA -0.018 4.455 4.470 0.004 0.000 0.231 453 S C 1.590 176.217 174.600 0.046 0.000 0.987 453 S CA 0.721 58.947 58.200 0.042 0.000 0.936 453 S CB -0.270 62.937 63.200 0.012 0.000 0.766 453 S HN 0.371 nan 8.310 nan 0.000 0.528 454 L N 0.550 121.796 121.223 0.039 0.000 2.567 454 L HA 0.225 4.567 4.340 0.004 0.000 0.225 454 L C 1.627 178.640 176.870 0.238 0.000 1.119 454 L CA 0.098 55.023 54.840 0.141 0.000 0.871 454 L CB -0.321 41.804 42.059 0.110 0.000 1.036 454 L HN 0.265 nan 8.230 nan 0.000 0.459 455 L N 0.766 122.096 121.223 0.178 0.000 2.081 455 L HA -0.187 4.155 4.340 0.004 0.000 0.212 455 L C -0.316 176.710 176.870 0.260 0.000 1.080 455 L CA 1.654 56.644 54.840 0.250 0.000 0.754 455 L CB -1.408 40.773 42.059 0.202 0.000 0.893 455 L HN 0.277 nan 8.230 nan 0.000 0.433 456 P HA -0.080 nan 4.420 nan 0.000 0.233 456 P C 0.752 178.182 177.300 0.217 0.000 1.167 456 P CA 0.926 64.025 63.100 -0.002 0.000 0.770 456 P CB 0.076 31.476 31.700 -0.501 0.000 0.837 457 L N -0.910 120.471 121.223 0.263 0.000 2.919 457 L HA 0.228 4.570 4.340 0.004 0.000 0.242 457 L C 1.792 178.437 176.870 -0.374 0.000 1.366 457 L CA -0.347 54.613 54.840 0.200 0.000 1.212 457 L CB -0.900 41.377 42.059 0.363 0.000 1.604 457 L HN -0.034 nan 8.230 nan 0.000 0.433 458 A N 0.883 123.395 122.820 -0.513 0.000 1.986 458 A HA -0.102 4.221 4.320 0.004 0.000 0.220 458 A C -0.156 177.010 177.584 -0.697 0.000 1.171 458 A CA 1.287 52.801 52.037 -0.873 0.000 0.640 458 A CB -1.143 17.664 19.000 -0.321 0.000 0.811 458 A HN 0.378 nan 8.150 nan 0.000 0.451 459 P HA -0.105 nan 4.420 nan 0.000 0.226 459 P C 1.159 178.236 177.300 -0.372 0.000 1.146 459 P CA 0.651 63.346 63.100 -0.674 0.000 0.773 459 P CB -0.112 30.693 31.700 -1.492 0.000 0.772 460 I N -1.269 119.124 120.570 -0.294 0.000 2.226 460 I HA -0.168 4.005 4.170 0.004 0.000 0.245 460 I C 2.245 178.400 176.117 0.062 0.000 1.100 460 I CA 1.906 63.199 61.300 -0.012 0.000 1.374 460 I CB -0.725 37.360 38.000 0.141 0.000 1.057 460 I HN 0.048 nan 8.210 nan 0.000 0.413 461 G N -0.486 108.312 108.800 -0.004 0.000 2.719 461 G HA2 -0.006 3.957 3.960 0.004 0.000 0.211 461 G HA3 -0.006 3.957 3.960 0.004 0.000 0.211 461 G C 1.655 176.613 174.900 0.096 0.000 1.140 461 G CA 0.509 45.696 45.100 0.145 0.000 0.790 461 G HN 0.454 nan 8.290 nan 0.000 0.529 462 G N 1.375 110.158 108.800 -0.027 0.000 2.462 462 G HA2 -0.220 3.743 3.960 0.004 0.000 0.220 462 G HA3 -0.220 3.743 3.960 0.004 0.000 0.220 462 G C 1.642 176.601 174.900 0.099 0.000 1.121 462 G CA 0.972 46.074 45.100 0.002 0.000 0.758 462 G HN 0.392 nan 8.290 nan 0.000 0.559 463 I N 0.767 121.420 120.570 0.139 0.000 2.493 463 I HA -0.040 4.133 4.170 0.004 0.000 0.254 463 I C 2.395 178.706 176.117 0.324 0.000 1.160 463 I CA 0.721 62.167 61.300 0.244 0.000 1.445 463 I CB -0.076 38.115 38.000 0.318 0.000 1.086 463 I HN 0.216 nan 8.210 nan 0.000 0.433 464 I N 0.009 120.759 120.570 0.300 0.000 2.439 464 I HA -0.117 4.055 4.170 0.004 0.000 0.251 464 I C 2.437 178.698 176.117 0.240 0.000 1.139 464 I CA 1.089 62.574 61.300 0.309 0.000 1.438 464 I CB -1.013 37.186 38.000 0.331 0.000 1.085 464 I HN 0.339 nan 8.210 nan 0.000 0.427 465 G N 0.221 109.131 108.800 0.183 0.000 2.408 465 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 465 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 465 G C 1.411 176.349 174.900 0.064 0.000 1.150 465 G CA 0.195 45.366 45.100 0.118 0.000 0.776 465 G HN 0.510 nan 8.290 nan 0.000 0.542 466 W N 1.150 122.379 121.300 -0.119 0.000 2.381 466 W HA 0.009 4.671 4.660 0.003 0.000 0.301 466 W C 2.548 178.881 176.519 -0.311 0.000 1.205 466 W CA 1.431 58.620 57.345 -0.261 0.000 1.285 466 W CB -0.123 29.143 29.460 -0.322 0.000 1.133 466 W HN 0.148 nan 8.180 nan 0.000 0.521 467 M N -0.929 118.450 119.600 -0.369 0.000 2.149 467 M HA -0.151 4.332 4.480 0.004 0.000 0.261 467 M C 0.752 176.497 176.300 -0.925 0.000 1.064 467 M CA 1.662 56.471 55.300 -0.819 0.000 1.102 467 M CB -0.558 31.629 32.600 -0.689 0.000 1.369 467 M HN -0.066 nan 8.290 nan 0.000 0.408 468 F N -0.347 119.487 119.950 -0.193 0.000 2.791 468 F HA 0.433 4.963 4.527 0.005 0.000 0.308 468 F C 0.887 176.595 175.800 -0.155 0.000 1.138 468 F CA -0.968 56.931 58.000 -0.168 0.000 1.294 468 F CB -0.193 38.724 39.000 -0.139 0.000 0.975 468 F HN -0.094 nan 8.300 nan 0.000 0.512 469 A N 0.511 123.267 122.820 -0.107 0.000 2.507 469 A HA 0.336 4.658 4.320 0.004 0.000 0.235 469 A C 0.338 177.882 177.584 -0.067 0.000 1.070 469 A CA -0.282 51.699 52.037 -0.094 0.000 0.768 469 A CB 0.192 19.087 19.000 -0.174 0.000 1.011 469 A HN 0.069 nan 8.150 nan 0.000 0.502 470 V N 2.681 122.569 119.914 -0.043 0.000 2.485 470 V HA 0.022 4.144 4.120 0.004 0.000 0.287 470 V C 0.614 176.678 176.094 -0.048 0.000 1.022 470 V CA 0.347 62.630 62.300 -0.029 0.000 1.067 470 V CB 0.037 31.848 31.823 -0.021 0.000 0.967 470 V HN 0.894 nan 8.190 nan 0.000 0.479 471 E N 4.970 125.149 120.200 -0.035 0.000 2.259 471 E HA 0.301 4.654 4.350 0.004 0.000 0.281 471 E C -0.508 176.095 176.600 0.005 0.000 1.037 471 E CA -0.213 56.174 56.400 -0.022 0.000 0.854 471 E CB 0.873 30.560 29.700 -0.022 0.000 1.051 471 E HN 0.648 nan 8.360 nan 0.000 0.409 472 Q N 3.047 122.863 119.800 0.026 0.000 2.337 472 Q HA 0.169 4.512 4.340 0.004 0.000 0.266 472 Q C -0.400 175.695 176.000 0.159 0.000 1.023 472 Q CA -0.766 55.058 55.803 0.036 0.000 0.829 472 Q CB 1.864 30.577 28.738 -0.042 0.000 1.306 472 Q HN 0.507 nan 8.270 nan 0.000 0.449 473 D N 1.384 121.860 120.400 0.127 0.000 3.685 473 D HA -0.216 4.426 4.640 0.004 0.000 0.152 473 D C 0.390 176.784 176.300 0.157 0.000 0.966 473 D CA 1.829 55.932 54.000 0.171 0.000 1.085 473 D CB -0.789 40.177 40.800 0.276 0.000 0.521 473 D HN 0.831 nan 8.370 nan 0.000 0.543 474 G N 0.349 109.237 108.800 0.146 0.000 4.420 474 G HA2 0.482 4.444 3.960 0.004 0.000 0.299 474 G HA3 0.482 4.444 3.960 0.004 0.000 0.299 474 G C -0.751 173.856 174.900 -0.489 0.000 1.343 474 G CA -0.232 44.772 45.100 -0.160 0.000 1.272 474 G HN 0.113 nan 8.290 nan 0.000 0.610 475 F N -0.001 119.907 119.950 -0.070 0.000 2.551 475 F HA 0.537 5.066 4.527 0.003 0.000 0.316 475 F C 0.326 176.049 175.800 -0.129 0.000 1.089 475 F CA -1.058 56.886 58.000 -0.094 0.000 0.915 475 F CB 2.380 41.330 39.000 -0.083 0.000 1.186 475 F HN -0.148 nan 8.300 nan 0.000 0.456 476 K N 1.703 122.077 120.400 -0.043 0.000 2.164 476 K HA 0.420 4.743 4.320 0.004 0.000 0.258 476 K C -0.625 175.821 176.600 -0.257 0.000 0.951 476 K CA -1.103 55.094 56.287 -0.151 0.000 0.844 476 K CB 1.522 33.895 32.500 -0.210 0.000 1.099 476 K HN 0.659 nan 8.250 nan 0.000 0.435 477 N N -0.128 118.373 118.700 -0.332 0.000 2.364 477 N HA 0.084 4.827 4.740 0.004 0.000 0.264 477 N C 1.161 176.144 175.510 -0.878 0.000 1.263 477 N CA -0.328 52.377 53.050 -0.575 0.000 0.959 477 N CB -0.100 38.116 38.487 -0.450 0.000 1.204 477 N HN 0.544 nan 8.380 nan 0.000 0.550 478 G N -0.865 107.031 108.800 -1.506 0.000 2.442 478 G HA2 -0.289 3.674 3.960 0.004 0.000 0.219 478 G HA3 -0.289 3.674 3.960 0.004 0.000 0.219 478 G C 0.986 175.268 174.900 -1.030 0.000 1.141 478 G CA 0.522 44.460 45.100 -1.937 0.000 0.763 478 G HN 0.516 nan 8.290 nan 0.000 0.554 479 F N 1.909 121.321 119.950 -0.896 0.000 2.146 479 F HA 0.005 4.534 4.527 0.004 0.000 0.298 479 F C 2.906 178.474 175.800 -0.386 0.000 1.096 479 F CA 1.533 59.180 58.000 -0.589 0.000 1.275 479 F CB -0.207 38.448 39.000 -0.576 0.000 1.008 479 F HN 0.140 nan 8.300 nan 0.000 0.480 480 S N 0.653 116.146 115.700 -0.345 0.000 2.382 480 S HA -0.168 4.304 4.470 0.004 0.000 0.228 480 S C 2.129 176.487 174.600 -0.403 0.000 1.027 480 S CA 1.673 59.688 58.200 -0.308 0.000 0.991 480 S CB -0.437 62.638 63.200 -0.208 0.000 0.823 480 S HN 0.381 nan 8.310 nan 0.000 0.469 481 I N 1.086 121.355 120.570 -0.502 0.000 2.333 481 I HA -0.110 4.063 4.170 0.004 0.000 0.246 481 I C 2.604 178.361 176.117 -0.600 0.000 1.106 481 I CA 1.561 62.546 61.300 -0.526 0.000 1.411 481 I CB -0.375 37.261 38.000 -0.607 0.000 1.082 481 I HN 0.409 nan 8.210 nan 0.000 0.420 482 T N -2.927 111.214 114.554 -0.688 0.000 2.990 482 T HA 0.276 4.629 4.350 0.004 0.000 0.250 482 T C 1.572 176.058 174.700 -0.357 0.000 1.041 482 T CA 0.460 62.245 62.100 -0.526 0.000 1.010 482 T CB 0.649 69.209 68.868 -0.513 0.000 1.003 482 T HN 0.457 nan 8.240 nan 0.000 0.499 483 G N 1.245 109.645 108.800 -0.666 0.000 2.168 483 G HA2 0.075 4.038 3.960 0.004 0.000 0.257 483 G HA3 0.075 4.038 3.960 0.004 0.000 0.257 483 G C 1.149 175.809 174.900 -0.399 0.000 0.997 483 G CA 0.470 45.055 45.100 -0.858 0.000 0.708 483 G HN 1.816 nan 8.290 nan 0.000 0.520 484 G N -1.216 107.535 108.800 -0.081 0.000 2.153 484 G HA2 -0.201 3.762 3.960 0.004 0.000 0.252 484 G HA3 -0.201 3.762 3.960 0.004 0.000 0.252 484 G C -0.073 175.037 174.900 0.351 0.000 0.994 484 G CA 0.880 46.209 45.100 0.383 0.000 0.698 484 G HN 1.167 nan 8.290 nan 0.000 0.521 485 E N -0.352 120.032 120.200 0.306 0.000 2.183 485 E HA 0.602 4.955 4.350 0.004 0.000 0.250 485 E C -0.175 176.671 176.600 0.410 0.000 0.901 485 E CA -0.726 55.833 56.400 0.265 0.000 0.741 485 E CB 0.718 30.521 29.700 0.171 0.000 1.182 485 E HN 0.679 nan 8.360 nan 0.000 0.425 486 F N -1.685 118.399 119.950 0.224 0.000 2.807 486 F HA 0.551 5.082 4.527 0.005 0.000 0.316 486 F C -1.202 174.786 175.800 0.314 0.000 1.162 486 F CA -1.012 57.134 58.000 0.243 0.000 0.910 486 F CB 1.253 40.362 39.000 0.181 0.000 1.314 486 F HN -0.121 nan 8.300 nan 0.000 0.454 487 T N 1.808 116.618 114.554 0.427 0.000 2.829 487 T HA 0.521 4.874 4.350 0.004 0.000 0.280 487 T C -1.204 173.739 174.700 0.405 0.000 0.999 487 T CA -0.698 61.580 62.100 0.297 0.000 0.983 487 T CB 1.573 70.561 68.868 0.199 0.000 0.968 487 T HN 0.784 nan 8.240 nan 0.000 0.446 488 R N 2.621 123.333 120.500 0.354 0.000 2.409 488 R HA 0.342 4.684 4.340 0.004 0.000 0.313 488 R C -1.067 175.357 176.300 0.206 0.000 0.953 488 R CA -0.542 55.754 56.100 0.327 0.000 0.849 488 R CB 0.913 31.475 30.300 0.436 0.000 1.171 488 R HN 0.660 nan 8.270 nan 0.000 0.458 489 Q N 2.616 122.505 119.800 0.149 0.000 2.333 489 Q HA 0.572 4.915 4.340 0.004 0.000 0.265 489 Q C -1.133 174.926 176.000 0.097 0.000 0.989 489 Q CA -0.619 55.248 55.803 0.106 0.000 0.842 489 Q CB 2.301 31.084 28.738 0.074 0.000 1.262 489 Q HN 0.653 nan 8.270 nan 0.000 0.451 490 A N 3.093 125.979 122.820 0.109 0.000 2.454 490 A HA 0.738 5.061 4.320 0.004 0.000 0.302 490 A C -1.094 176.527 177.584 0.061 0.000 1.079 490 A CA -0.644 51.464 52.037 0.119 0.000 0.731 490 A CB 1.727 20.865 19.000 0.230 0.000 1.299 490 A HN 0.704 nan 8.150 nan 0.000 0.413 491 E N -0.286 119.906 120.200 -0.013 0.000 2.340 491 E HA 0.540 4.893 4.350 0.004 0.000 0.273 491 E C -1.885 174.492 176.600 -0.371 0.000 0.891 491 E CA -0.762 55.560 56.400 -0.129 0.000 0.757 491 E CB 2.754 32.400 29.700 -0.090 0.000 1.231 491 E HN 0.486 nan 8.360 nan 0.000 0.439 492 V N 1.967 121.567 119.914 -0.523 0.000 2.577 492 V HA 0.473 4.596 4.120 0.004 0.000 0.303 492 V C -1.300 174.503 176.094 -0.486 0.000 1.042 492 V CA -0.123 61.625 62.300 -0.919 0.000 0.872 492 V CB 2.083 32.847 31.823 -1.765 0.000 0.998 492 V HN 0.716 nan 8.190 nan 0.000 0.423 493 T N 7.671 121.973 114.554 -0.419 0.000 2.779 493 T HA 0.580 4.932 4.350 0.004 0.000 0.280 493 T C -0.804 173.835 174.700 -0.103 0.000 0.987 493 T CA 0.051 62.076 62.100 -0.124 0.000 0.966 493 T CB 0.790 69.617 68.868 -0.069 0.000 0.933 493 T HN 0.418 nan 8.240 nan 0.000 0.442 494 F N 3.303 123.304 119.950 0.085 0.000 2.371 494 F HA 0.372 4.902 4.527 0.005 0.000 0.363 494 F C 0.689 176.616 175.800 0.211 0.000 1.122 494 F CA -1.223 56.911 58.000 0.225 0.000 1.129 494 F CB 0.317 39.463 39.000 0.243 0.000 1.173 494 F HN 0.277 nan 8.300 nan 0.000 0.489 495 L N 4.061 125.450 121.223 0.277 0.000 2.559 495 L HA 0.186 4.528 4.340 0.004 0.000 0.274 495 L C 1.272 178.181 176.870 0.064 0.000 1.205 495 L CA 0.590 55.517 54.840 0.144 0.000 0.907 495 L CB -0.411 41.704 42.059 0.094 0.000 1.153 495 L HN 1.023 nan 8.230 nan 0.000 0.490 496 G N 1.730 110.504 108.800 -0.043 0.000 2.176 496 G HA2 -0.190 3.773 3.960 0.004 0.000 0.232 496 G HA3 -0.190 3.773 3.960 0.004 0.000 0.232 496 G C 0.145 174.789 174.900 -0.428 0.000 0.986 496 G CA -0.475 44.484 45.100 -0.234 0.000 0.643 496 G HN 0.685 nan 8.290 nan 0.000 0.522 497 H N 0.435 119.553 119.070 0.080 0.000 2.679 497 H HA 0.489 5.048 4.556 0.004 0.000 0.367 497 H C -2.356 172.995 175.328 0.039 0.000 1.162 497 H CA -1.584 54.493 56.048 0.048 0.000 1.181 497 H CB 1.584 31.373 29.762 0.044 0.000 1.693 497 H HN 0.094 nan 8.280 nan 0.000 0.538 498 P HA 0.168 nan 4.420 nan 0.000 0.271 498 P C 0.740 178.066 177.300 0.043 0.000 1.216 498 P CA 0.523 63.654 63.100 0.050 0.000 0.776 498 P CB 0.506 32.214 31.700 0.014 0.000 0.881 499 G N 1.663 110.474 108.800 0.018 0.000 2.569 499 G HA2 -0.142 3.821 3.960 0.004 0.000 0.259 499 G HA3 -0.142 3.821 3.960 0.004 0.000 0.259 499 G C -0.805 174.127 174.900 0.053 0.000 1.263 499 G CA 0.431 45.537 45.100 0.010 0.000 0.928 499 G HN 0.927 nan 8.290 nan 0.000 0.572 500 K N -2.164 118.267 120.400 0.052 0.000 2.658 500 K HA 0.705 5.027 4.320 0.004 0.000 0.293 500 K C -1.747 174.898 176.600 0.076 0.000 1.026 500 K CA -1.109 55.225 56.287 0.077 0.000 0.871 500 K CB 1.524 34.034 32.500 0.015 0.000 1.524 500 K HN 1.295 nan 8.250 nan 0.000 0.400 501 L N 1.306 122.574 121.223 0.075 0.000 2.322 501 L HA 0.541 4.884 4.340 0.004 0.000 0.281 501 L C -1.468 175.410 176.870 0.013 0.000 1.014 501 L CA -0.531 54.353 54.840 0.073 0.000 0.815 501 L CB 2.042 44.182 42.059 0.137 0.000 1.247 501 L HN 0.550 nan 8.230 nan 0.000 0.421 502 V N 6.137 126.075 119.914 0.039 0.000 2.459 502 V HA 0.501 4.624 4.120 0.004 0.000 0.295 502 V C -0.329 175.803 176.094 0.064 0.000 1.029 502 V CA -0.589 61.732 62.300 0.034 0.000 0.874 502 V CB 1.606 33.448 31.823 0.031 0.000 0.985 502 V HN 0.746 nan 8.190 nan 0.000 0.438 503 L N 4.748 126.022 121.223 0.083 0.000 2.365 503 L HA 0.736 5.078 4.340 0.004 0.000 0.273 503 L C -0.664 176.269 176.870 0.105 0.000 1.000 503 L CA -0.496 54.413 54.840 0.115 0.000 0.819 503 L CB 1.687 43.856 42.059 0.184 0.000 1.284 503 L HN 0.684 nan 8.230 nan 0.000 0.418 504 K N 4.065 124.518 120.400 0.089 0.000 2.471 504 K HA 0.489 4.812 4.320 0.004 0.000 0.252 504 K C -1.577 175.063 176.600 0.065 0.000 0.938 504 K CA -0.505 55.831 56.287 0.081 0.000 0.796 504 K CB 1.710 34.243 32.500 0.054 0.000 1.161 504 K HN 0.707 nan 8.250 nan 0.000 0.425 505 Q N 2.459 122.311 119.800 0.088 0.000 2.323 505 Q HA 0.229 4.571 4.340 0.004 0.000 0.271 505 Q C -1.607 174.378 176.000 -0.026 0.000 1.048 505 Q CA -1.002 54.799 55.803 -0.003 0.000 0.792 505 Q CB 2.618 31.388 28.738 0.054 0.000 1.280 505 Q HN 0.413 nan 8.270 nan 0.000 0.441 506 Q N 2.222 121.904 119.800 -0.197 0.000 2.331 506 Q HA 0.500 4.842 4.340 0.004 0.000 0.267 506 Q C -1.907 173.884 176.000 -0.348 0.000 1.006 506 Q CA -0.254 55.470 55.803 -0.132 0.000 0.818 506 Q CB 0.883 29.588 28.738 -0.056 0.000 1.276 506 Q HN 0.421 nan 8.270 nan 0.000 0.450 507 F N 1.532 121.295 119.950 -0.312 0.000 2.444 507 F HA 0.419 4.949 4.527 0.005 0.000 0.342 507 F C 0.540 176.276 175.800 -0.106 0.000 1.121 507 F CA -0.657 57.176 58.000 -0.278 0.000 0.997 507 F CB 2.286 40.905 39.000 -0.635 0.000 1.130 507 F HN 0.558 nan 8.300 nan 0.000 0.454 508 S N 1.888 117.659 115.700 0.118 0.000 2.624 508 S HA 0.503 4.975 4.470 0.004 0.000 0.246 508 S C 0.690 175.379 174.600 0.147 0.000 1.072 508 S CA -0.161 58.108 58.200 0.115 0.000 1.045 508 S CB -0.082 63.160 63.200 0.071 0.000 0.851 508 S HN 1.225 nan 8.310 nan 0.000 0.480 509 G N 2.163 111.088 108.800 0.208 0.000 2.645 509 G HA2 -0.242 3.721 3.960 0.004 0.000 0.239 509 G HA3 -0.242 3.721 3.960 0.004 0.000 0.239 509 G C -0.478 174.560 174.900 0.229 0.000 1.331 509 G CA -0.691 44.547 45.100 0.230 0.000 0.890 509 G HN 0.435 nan 8.290 nan 0.000 0.572 510 I N 2.409 123.111 120.570 0.220 0.000 2.352 510 I HA 0.312 4.485 4.170 0.004 0.000 0.290 510 I C 0.681 176.867 176.117 0.115 0.000 1.036 510 I CA -0.416 60.997 61.300 0.188 0.000 1.336 510 I CB 0.994 39.112 38.000 0.197 0.000 1.407 510 I HN 0.742 nan 8.210 nan 0.000 0.497 511 D N 5.143 125.598 120.400 0.092 0.000 2.447 511 D HA -0.011 4.632 4.640 0.004 0.000 0.265 511 D C 1.060 177.300 176.300 -0.100 0.000 1.250 511 D CA -0.525 53.475 54.000 0.000 0.000 1.046 511 D CB 0.391 41.194 40.800 0.004 0.000 1.095 511 D HN 0.671 nan 8.370 nan 0.000 0.555 512 E N -0.886 119.167 120.200 -0.245 0.000 2.331 512 E HA -0.284 4.069 4.350 0.004 0.000 0.199 512 E C 0.831 177.226 176.600 -0.340 0.000 1.008 512 E CA 1.260 57.478 56.400 -0.304 0.000 0.843 512 E CB -0.669 28.812 29.700 -0.365 0.000 0.761 512 E HN 0.652 nan 8.360 nan 0.000 0.507 513 H N -0.565 118.408 119.070 -0.161 0.000 2.592 513 H HA 0.288 4.847 4.556 0.004 0.000 0.265 513 H C 1.187 176.349 175.328 -0.277 0.000 0.955 513 H CA 0.112 55.975 56.048 -0.308 0.000 1.175 513 H CB 1.263 30.620 29.762 -0.674 0.000 1.433 513 H HN 0.367 nan 8.280 nan 0.000 0.537 514 G N 0.553 109.318 108.800 -0.057 0.000 2.144 514 G HA2 -0.256 3.707 3.960 0.004 0.000 0.218 514 G HA3 -0.256 3.707 3.960 0.004 0.000 0.218 514 G C -0.364 174.632 174.900 0.161 0.000 0.988 514 G CA -0.345 44.787 45.100 0.053 0.000 0.659 514 G HN 0.561 nan 8.290 nan 0.000 0.522 515 H N -0.042 119.108 119.070 0.133 0.000 2.525 515 H HA 0.516 5.074 4.556 0.004 0.000 0.339 515 H C 0.542 175.942 175.328 0.120 0.000 1.109 515 H CA -1.185 54.935 56.048 0.119 0.000 1.352 515 H CB 1.308 31.163 29.762 0.154 0.000 1.461 515 H HN 0.011 nan 8.280 nan 0.000 0.533 516 L N 2.477 123.841 121.223 0.235 0.000 2.436 516 L HA 0.154 4.496 4.340 0.004 0.000 0.265 516 L C 0.874 177.874 176.870 0.215 0.000 1.168 516 L CA 0.117 55.099 54.840 0.238 0.000 0.815 516 L CB 1.067 43.280 42.059 0.257 0.000 1.109 516 L HN 0.794 nan 8.230 nan 0.000 0.462 517 T N 0.457 115.134 114.554 0.204 0.000 2.885 517 T HA 0.757 5.109 4.350 0.004 0.000 0.285 517 T C -0.433 174.254 174.700 -0.022 0.000 1.019 517 T CA -0.703 61.462 62.100 0.109 0.000 1.010 517 T CB 2.333 71.260 68.868 0.097 0.000 1.022 517 T HN 0.527 nan 8.240 nan 0.000 0.466 518 I N 1.375 121.855 120.570 -0.148 0.000 2.667 518 I HA 0.489 4.661 4.170 0.004 0.000 0.288 518 I C -1.214 174.729 176.117 -0.289 0.000 1.267 518 I CA -0.373 60.650 61.300 -0.462 0.000 1.055 518 I CB 1.910 39.593 38.000 -0.529 0.000 1.294 518 I HN 0.828 nan 8.210 nan 0.000 0.429 519 S N 4.898 120.410 115.700 -0.313 0.000 2.437 519 S HA 0.698 5.171 4.470 0.004 0.000 0.305 519 S C -0.585 173.928 174.600 -0.145 0.000 1.109 519 S CA -0.131 57.976 58.200 -0.155 0.000 1.099 519 S CB 1.272 64.411 63.200 -0.102 0.000 1.004 519 S HN 0.639 nan 8.310 nan 0.000 0.475 520 T N 4.111 118.630 114.554 -0.058 0.000 2.829 520 T HA 0.484 4.836 4.350 0.004 0.000 0.280 520 T C -1.027 173.686 174.700 0.022 0.000 0.999 520 T CA -0.628 61.468 62.100 -0.007 0.000 0.983 520 T CB 1.478 70.373 68.868 0.045 0.000 0.968 520 T HN 0.702 nan 8.240 nan 0.000 0.446 521 E N 2.915 123.131 120.200 0.027 0.000 2.246 521 E HA 0.571 4.924 4.350 0.004 0.000 0.266 521 E C -1.540 175.078 176.600 0.030 0.000 0.880 521 E CA -0.634 55.773 56.400 0.010 0.000 0.762 521 E CB 0.990 30.690 29.700 -0.000 0.000 1.180 521 E HN 0.481 nan 8.360 nan 0.000 0.416 522 L N 3.604 124.830 121.223 0.004 0.000 2.362 522 L HA 0.612 4.955 4.340 0.004 0.000 0.275 522 L C -0.579 176.285 176.870 -0.010 0.000 0.998 522 L CA -0.696 54.165 54.840 0.035 0.000 0.820 522 L CB 2.055 44.169 42.059 0.092 0.000 1.270 522 L HN 0.587 nan 8.230 nan 0.000 0.415 523 E N 1.981 122.200 120.200 0.031 0.000 2.321 523 E HA 0.677 5.029 4.350 0.004 0.000 0.281 523 E C -0.686 175.967 176.600 0.088 0.000 0.910 523 E CA -0.273 56.151 56.400 0.040 0.000 0.770 523 E CB 2.370 32.087 29.700 0.029 0.000 1.225 523 E HN 0.778 nan 8.360 nan 0.000 0.417 524 G N 3.028 111.918 108.800 0.150 0.000 2.334 524 G HA2 0.070 4.032 3.960 0.004 0.000 0.249 524 G HA3 0.070 4.032 3.960 0.004 0.000 0.249 524 G C -1.624 173.421 174.900 0.241 0.000 1.327 524 G CA -0.706 44.497 45.100 0.171 0.000 0.979 524 G HN 0.547 nan 8.290 nan 0.000 0.471 525 R N -0.546 120.038 120.500 0.141 0.000 2.621 525 R HA 0.729 5.072 4.340 0.004 0.000 0.292 525 R C -0.649 175.649 176.300 -0.004 0.000 0.969 525 R CA -0.413 55.752 56.100 0.108 0.000 0.887 525 R CB 2.060 32.379 30.300 0.031 0.000 1.180 525 R HN 1.359 nan 8.270 nan 0.000 0.450 526 V N 1.016 120.869 119.914 -0.102 0.000 2.962 526 V HA 0.702 4.825 4.120 0.004 0.000 0.313 526 V C -2.778 173.055 176.094 -0.436 0.000 1.099 526 V CA -2.780 59.271 62.300 -0.414 0.000 0.971 526 V CB 1.774 33.413 31.823 -0.307 0.000 1.028 526 V HN 0.686 nan 8.190 nan 0.000 0.430 527 P HA 0.217 nan 4.420 nan 0.000 0.272 527 P C -0.971 176.136 177.300 -0.322 0.000 1.223 527 P CA -0.077 62.682 63.100 -0.568 0.000 0.784 527 P CB 0.363 31.514 31.700 -0.916 0.000 0.923 528 Q N 1.871 121.553 119.800 -0.197 0.000 2.286 528 Q HA 0.344 4.687 4.340 0.004 0.000 0.257 528 Q C -0.931 175.049 176.000 -0.033 0.000 0.941 528 Q CA -0.252 55.507 55.803 -0.073 0.000 0.912 528 Q CB 0.273 28.993 28.738 -0.030 0.000 1.192 528 Q HN 0.399 nan 8.270 nan 0.000 0.410 529 I N 6.313 126.909 120.570 0.043 0.000 2.404 529 I HA 0.337 4.510 4.170 0.004 0.000 0.293 529 I C -2.080 174.114 176.117 0.129 0.000 0.992 529 I CA -2.667 58.693 61.300 0.101 0.000 1.149 529 I CB 1.829 39.914 38.000 0.141 0.000 1.315 529 I HN 0.576 nan 8.210 nan 0.000 0.446 530 P HA -0.070 nan 4.420 nan 0.000 0.265 530 P C -0.926 176.372 177.300 -0.003 0.000 1.187 530 P CA 0.067 63.204 63.100 0.062 0.000 0.766 530 P CB 0.137 31.869 31.700 0.053 0.000 0.820 531 Y N 1.823 121.948 120.300 -0.293 0.000 2.717 531 Y HA 0.234 4.787 4.550 0.004 0.000 0.330 531 Y C 2.047 177.534 175.900 -0.688 0.000 1.217 531 Y CA 1.399 59.109 58.100 -0.650 0.000 1.506 531 Y CB -0.662 37.619 38.460 -0.298 0.000 1.268 531 Y HN 0.799 nan 8.280 nan 0.000 0.561 532 G N 1.418 109.524 108.800 -1.157 0.000 2.176 532 G HA2 -0.182 3.781 3.960 0.004 0.000 0.253 532 G HA3 -0.182 3.781 3.960 0.004 0.000 0.253 532 G C 0.388 175.233 174.900 -0.091 0.000 0.979 532 G CA -0.009 44.874 45.100 -0.361 0.000 0.641 532 G HN 1.008 nan 8.290 nan 0.000 0.530 533 A N -0.130 122.631 122.820 -0.098 0.000 2.296 533 A HA 0.857 5.180 4.320 0.004 0.000 0.264 533 A C 0.813 178.510 177.584 0.189 0.000 1.097 533 A CA 0.966 53.045 52.037 0.070 0.000 0.811 533 A CB 0.693 19.742 19.000 0.083 0.000 1.072 533 A HN 1.944 nan 8.150 nan 0.000 0.495 534 S N -1.180 114.618 115.700 0.163 0.000 2.671 534 S HA 0.796 5.269 4.470 0.004 0.000 0.299 534 S C -0.838 173.869 174.600 0.177 0.000 1.116 534 S CA -0.666 57.648 58.200 0.189 0.000 0.912 534 S CB 1.472 64.766 63.200 0.157 0.000 1.130 534 S HN 0.921 nan 8.310 nan 0.000 0.501 535 V N 1.486 121.521 119.914 0.201 0.000 2.789 535 V HA 0.582 4.705 4.120 0.004 0.000 0.311 535 V C -1.334 174.902 176.094 0.237 0.000 1.073 535 V CA -0.579 61.851 62.300 0.216 0.000 0.921 535 V CB 1.864 33.817 31.823 0.217 0.000 1.009 535 V HN 1.089 nan 8.190 nan 0.000 0.426 536 H N 3.539 122.678 119.070 0.115 0.000 2.589 536 H HA 0.751 5.310 4.556 0.004 0.000 0.351 536 H C -1.338 174.048 175.328 0.097 0.000 1.074 536 H CA -0.548 55.540 56.048 0.067 0.000 1.203 536 H CB 1.528 31.305 29.762 0.024 0.000 1.558 536 H HN 0.559 nan 8.280 nan 0.000 0.522 537 I N 4.410 124.641 120.570 -0.565 0.000 2.436 537 I HA 0.210 4.382 4.170 0.004 0.000 0.289 537 I C -0.168 175.638 176.117 -0.518 0.000 1.010 537 I CA -0.814 60.278 61.300 -0.347 0.000 1.098 537 I CB 1.667 39.637 38.000 -0.050 0.000 1.266 537 I HN 0.516 nan 8.210 nan 0.000 0.434 538 E N 6.153 126.189 120.200 -0.273 0.000 2.345 538 E HA 0.351 4.703 4.350 0.004 0.000 0.259 538 E C -2.271 174.367 176.600 0.064 0.000 1.117 538 E CA -1.571 54.771 56.400 -0.097 0.000 0.913 538 E CB 0.519 30.227 29.700 0.014 0.000 1.057 538 E HN 0.248 nan 8.360 nan 0.000 0.432 539 P HA -0.010 nan 4.420 nan 0.000 0.268 539 P C -1.061 176.310 177.300 0.118 0.000 1.208 539 P CA 0.690 63.797 63.100 0.012 0.000 0.777 539 P CB 0.137 31.825 31.700 -0.021 0.000 0.875 540 Y N -2.083 118.212 120.300 -0.010 0.000 2.689 540 Y HA 0.740 5.292 4.550 0.004 0.000 0.333 540 Y C -0.987 174.916 175.900 0.005 0.000 1.208 540 Y CA -1.175 56.926 58.100 0.002 0.000 1.055 540 Y CB 0.621 39.086 38.460 0.008 0.000 1.304 540 Y HN 0.416 nan 8.280 nan 0.000 0.455 541 T N -1.329 113.345 114.554 0.199 0.000 2.907 541 T HA 0.774 5.127 4.350 0.004 0.000 0.292 541 T C -1.141 173.695 174.700 0.227 0.000 1.043 541 T CA -0.789 61.379 62.100 0.113 0.000 1.003 541 T CB 2.452 71.353 68.868 0.054 0.000 1.084 541 T HN 0.773 nan 8.240 nan 0.000 0.483 542 E N 1.099 121.418 120.200 0.198 0.000 2.314 542 E HA 0.483 4.835 4.350 0.004 0.000 0.272 542 E C -1.103 175.579 176.600 0.137 0.000 0.884 542 E CA -0.870 55.632 56.400 0.170 0.000 0.753 542 E CB 2.550 32.400 29.700 0.251 0.000 1.213 542 E HN 0.542 nan 8.360 nan 0.000 0.432 543 L N 2.928 124.135 121.223 -0.026 0.000 2.282 543 L HA 0.427 4.770 4.340 0.004 0.000 0.288 543 L C -1.121 175.547 176.870 -0.336 0.000 1.033 543 L CA -0.775 54.000 54.840 -0.108 0.000 0.807 543 L CB 0.479 42.440 42.059 -0.163 0.000 1.209 543 L HN 0.467 nan 8.230 nan 0.000 0.423 544 Y N 2.126 122.274 120.300 -0.252 0.000 2.356 544 Y HA 0.346 4.898 4.550 0.004 0.000 0.334 544 Y C 0.244 176.019 175.900 -0.208 0.000 0.958 544 Y CA -0.696 57.300 58.100 -0.174 0.000 1.196 544 Y CB 0.753 39.226 38.460 0.022 0.000 1.137 544 Y HN 0.407 nan 8.280 nan 0.000 0.485 545 H N 3.410 122.572 119.070 0.153 0.000 2.562 545 H HA 0.121 4.679 4.556 0.004 0.000 0.314 545 H C -1.119 174.326 175.328 0.196 0.000 1.079 545 H CA -0.481 55.656 56.048 0.148 0.000 1.349 545 H CB 1.295 31.090 29.762 0.054 0.000 1.432 545 H HN 0.691 nan 8.280 nan 0.000 0.479 546 Y N 1.920 122.345 120.300 0.209 0.000 2.387 546 Y HA 0.376 4.928 4.550 0.003 0.000 0.336 546 Y C -0.514 175.452 175.900 0.110 0.000 1.067 546 Y CA -0.604 57.597 58.100 0.168 0.000 1.114 546 Y CB 1.578 40.140 38.460 0.169 0.000 1.208 546 Y HN 0.558 nan 8.280 nan 0.000 0.458 547 S N 3.820 118.934 115.700 -0.976 0.000 2.584 547 S HA 0.328 4.800 4.470 0.004 0.000 0.282 547 S C -1.071 173.084 174.600 -0.743 0.000 1.138 547 S CA -0.206 57.533 58.200 -0.768 0.000 0.987 547 S CB 0.117 63.135 63.200 -0.302 0.000 1.137 547 S HN 0.983 nan 8.310 nan 0.000 0.457 548 S N 3.216 118.516 115.700 -0.667 0.000 3.405 548 S HA -0.157 4.315 4.470 0.004 0.000 0.373 548 S C 0.715 175.111 174.600 -0.341 0.000 0.939 548 S CA 1.140 59.133 58.200 -0.344 0.000 1.295 548 S CB -1.848 61.224 63.200 -0.215 0.000 0.919 548 S HN 1.786 nan 8.310 nan 0.000 0.535 549 S N -2.639 112.866 115.700 -0.325 0.000 3.586 549 S HA -0.179 4.294 4.470 0.004 0.000 0.309 549 S C 0.007 174.149 174.600 -0.764 0.000 1.195 549 S CA 0.872 58.745 58.200 -0.545 0.000 0.895 549 S CB -1.169 61.746 63.200 -0.475 0.000 0.983 549 S HN 0.916 nan 8.310 nan 0.000 0.563 550 V N 1.358 121.017 119.914 -0.425 0.000 2.623 550 V HA 0.591 4.714 4.120 0.004 0.000 0.304 550 V C -0.116 175.983 176.094 0.008 0.000 1.054 550 V CA -0.572 61.600 62.300 -0.213 0.000 0.882 550 V CB 2.031 33.747 31.823 -0.179 0.000 1.002 550 V HN 0.366 nan 8.190 nan 0.000 0.424 551 I N 4.352 125.031 120.570 0.182 0.000 2.436 551 I HA 0.623 4.796 4.170 0.004 0.000 0.289 551 I C 0.128 176.304 176.117 0.098 0.000 1.010 551 I CA -0.184 61.259 61.300 0.239 0.000 1.098 551 I CB 2.374 40.607 38.000 0.389 0.000 1.266 551 I HN 0.797 nan 8.210 nan 0.000 0.434 552 T N 1.761 116.360 114.554 0.075 0.000 2.916 552 T HA 0.843 5.196 4.350 0.004 0.000 0.292 552 T C -0.455 174.199 174.700 -0.076 0.000 1.055 552 T CA -0.803 61.296 62.100 -0.002 0.000 1.009 552 T CB 1.993 70.872 68.868 0.019 0.000 1.118 552 T HN 0.627 nan 8.240 nan 0.000 0.497 553 S N 0.034 115.632 115.700 -0.170 0.000 2.543 553 S HA 0.709 5.181 4.470 0.004 0.000 0.274 553 S C -1.150 173.352 174.600 -0.162 0.000 1.149 553 S CA -0.790 57.243 58.200 -0.278 0.000 0.866 553 S CB 1.629 64.342 63.200 -0.812 0.000 1.111 553 S HN 1.105 nan 8.310 nan 0.000 0.457 554 S N 0.940 116.580 115.700 -0.099 0.000 2.547 554 S HA 0.828 5.300 4.470 0.004 0.000 0.281 554 S C -1.337 173.240 174.600 -0.039 0.000 1.118 554 S CA -0.267 57.902 58.200 -0.051 0.000 0.947 554 S CB 1.592 64.776 63.200 -0.027 0.000 1.053 554 S HN 1.409 nan 8.310 nan 0.000 0.482 555 S N 2.758 118.447 115.700 -0.017 0.000 2.572 555 S HA 0.645 5.118 4.470 0.004 0.000 0.274 555 S C -1.333 173.278 174.600 0.018 0.000 1.150 555 S CA -0.402 57.794 58.200 -0.006 0.000 0.944 555 S CB 1.657 64.835 63.200 -0.037 0.000 1.071 555 S HN 0.657 nan 8.310 nan 0.000 0.479 556 T N 5.607 120.177 114.554 0.027 0.000 2.772 556 T HA 0.595 4.948 4.350 0.004 0.000 0.288 556 T C -0.292 174.457 174.700 0.082 0.000 0.994 556 T CA -0.617 61.518 62.100 0.057 0.000 0.951 556 T CB 0.662 69.555 68.868 0.041 0.000 0.933 556 T HN 0.611 nan 8.240 nan 0.000 0.447 557 R N 1.662 122.264 120.500 0.170 0.000 2.888 557 R HA 0.610 4.953 4.340 0.004 0.000 0.264 557 R C -0.554 175.891 176.300 0.242 0.000 1.045 557 R CA -1.167 55.034 56.100 0.168 0.000 0.962 557 R CB 2.067 32.419 30.300 0.085 0.000 1.210 557 R HN 0.742 nan 8.270 nan 0.000 0.479 558 E N 0.651 120.932 120.200 0.135 0.000 2.263 558 E HA 0.506 4.859 4.350 0.004 0.000 0.264 558 E C -1.377 175.264 176.600 0.068 0.000 0.923 558 E CA -0.859 55.558 56.400 0.027 0.000 0.802 558 E CB 1.743 31.418 29.700 -0.042 0.000 1.228 558 E HN 0.564 nan 8.360 nan 0.000 0.417 559 Y N -1.738 118.503 120.300 -0.098 0.000 2.562 559 Y HA 0.619 5.171 4.550 0.004 0.000 0.345 559 Y C -1.043 174.842 175.900 -0.025 0.000 1.045 559 Y CA -1.165 56.889 58.100 -0.078 0.000 1.028 559 Y CB 1.795 40.169 38.460 -0.143 0.000 1.297 559 Y HN 0.390 nan 8.280 nan 0.000 0.463 560 T N 2.536 117.159 114.554 0.114 0.000 2.823 560 T HA 0.569 4.922 4.350 0.004 0.000 0.279 560 T C -0.976 173.783 174.700 0.098 0.000 0.998 560 T CA -0.694 61.426 62.100 0.033 0.000 0.994 560 T CB 1.499 70.407 68.868 0.067 0.000 0.960 560 T HN 0.572 nan 8.240 nan 0.000 0.448 561 V N 4.776 124.651 119.914 -0.066 0.000 2.370 561 V HA 0.411 4.534 4.120 0.004 0.000 0.283 561 V C -0.072 175.885 176.094 -0.229 0.000 1.023 561 V CA -0.654 61.584 62.300 -0.103 0.000 0.857 561 V CB 1.131 32.858 31.823 -0.161 0.000 0.985 561 V HN 0.858 nan 8.190 nan 0.000 0.443 562 M N 4.135 123.710 119.600 -0.042 0.000 2.157 562 M HA 0.423 4.906 4.480 0.004 0.000 0.354 562 M C 0.132 176.451 176.300 0.032 0.000 1.170 562 M CA -0.506 54.787 55.300 -0.011 0.000 1.060 562 M CB 1.172 33.790 32.600 0.030 0.000 1.615 562 M HN 0.530 nan 8.290 nan 0.000 0.460 563 E N 3.095 123.329 120.200 0.056 0.000 2.418 563 E HA 0.146 4.499 4.350 0.004 0.000 0.261 563 E C -2.226 174.411 176.600 0.061 0.000 1.070 563 E CA -1.366 55.086 56.400 0.087 0.000 0.931 563 E CB -0.163 29.602 29.700 0.108 0.000 0.954 563 E HN 0.341 nan 8.360 nan 0.000 0.439 564 P HA -0.130 nan 4.420 nan 0.000 0.259 564 P C -0.321 177.002 177.300 0.038 0.000 1.163 564 P CA 0.505 63.626 63.100 0.034 0.000 0.760 564 P CB 0.214 31.924 31.700 0.017 0.000 0.762 565 D N 3.683 124.108 120.400 0.042 0.000 2.540 565 D HA 0.002 4.644 4.640 0.004 0.000 0.237 565 D C -0.062 176.257 176.300 0.032 0.000 1.181 565 D CA 0.198 54.221 54.000 0.039 0.000 1.119 565 D CB -0.283 40.544 40.800 0.044 0.000 1.119 565 D HN 0.308 nan 8.370 nan 0.000 0.498 566 Q N 0.922 120.739 119.800 0.029 0.000 2.501 566 Q HA 0.276 4.619 4.340 0.004 0.000 0.288 566 Q C -0.939 175.074 176.000 0.022 0.000 1.051 566 Q CA -1.157 54.661 55.803 0.024 0.000 0.788 566 Q CB 0.909 29.660 28.738 0.022 0.000 1.469 566 Q HN 0.052 nan 8.270 nan 0.000 0.416 567 D N 0.030 120.441 120.400 0.018 0.000 2.531 567 D HA 0.102 4.744 4.640 0.004 0.000 0.239 567 D C 0.640 176.950 176.300 0.016 0.000 1.144 567 D CA 2.579 56.589 54.000 0.016 0.000 0.869 567 D CB 0.244 41.052 40.800 0.013 0.000 1.160 567 D HN 0.889 nan 8.370 nan 0.000 0.484 568 G N 2.664 111.475 108.800 0.017 0.000 2.141 568 G HA2 -0.182 3.781 3.960 0.004 0.000 0.231 568 G HA3 -0.182 3.781 3.960 0.004 0.000 0.231 568 G C 0.461 175.374 174.900 0.023 0.000 0.984 568 G CA 0.309 45.419 45.100 0.018 0.000 0.660 568 G HN 0.947 nan 8.290 nan 0.000 0.525 569 A N 0.113 122.949 122.820 0.026 0.000 2.580 569 A HA 0.604 4.927 4.320 0.004 0.000 0.244 569 A C 1.239 178.847 177.584 0.040 0.000 1.045 569 A CA 1.418 53.476 52.037 0.035 0.000 0.761 569 A CB 0.036 19.057 19.000 0.036 0.000 0.962 569 A HN 2.169 nan 8.150 nan 0.000 0.512 570 A N 4.630 127.481 122.820 0.051 0.000 2.346 570 A HA 0.608 4.930 4.320 0.004 0.000 0.252 570 A C -1.906 175.722 177.584 0.074 0.000 1.089 570 A CA -1.211 50.860 52.037 0.057 0.000 0.797 570 A CB -0.616 18.420 19.000 0.060 0.000 1.047 570 A HN 0.718 nan 8.150 nan 0.000 0.494 571 P HA 0.121 nan 4.420 nan 0.000 0.267 571 P C 0.109 177.485 177.300 0.127 0.000 1.200 571 P CA 0.134 63.278 63.100 0.074 0.000 0.772 571 P CB 0.460 32.193 31.700 0.056 0.000 0.855 572 S N 1.853 117.600 115.700 0.077 0.000 2.600 572 S HA 0.355 4.827 4.470 0.004 0.000 0.265 572 S C -0.256 174.391 174.600 0.078 0.000 1.325 572 S CA -0.229 57.989 58.200 0.030 0.000 1.002 572 S CB -0.080 63.103 63.200 -0.028 0.000 0.921 572 S HN 0.669 nan 8.310 nan 0.000 0.554 573 H N -2.217 116.847 119.070 -0.009 0.000 2.894 573 H HA 0.678 5.236 4.556 0.004 0.000 0.367 573 H C -0.520 174.656 175.328 -0.254 0.000 1.144 573 H CA -0.828 55.153 56.048 -0.112 0.000 1.180 573 H CB 0.860 30.580 29.762 -0.070 0.000 1.758 573 H HN 0.754 nan 8.280 nan 0.000 0.541 574 T N 0.001 114.357 114.554 -0.330 0.000 2.929 574 T HA 0.497 4.850 4.350 0.004 0.000 0.284 574 T C -0.528 173.646 174.700 -0.877 0.000 1.014 574 T CA -0.751 61.068 62.100 -0.467 0.000 1.051 574 T CB 1.290 70.001 68.868 -0.262 0.000 1.028 574 T HN 0.751 nan 8.240 nan 0.000 0.485 575 H N 0.119 118.883 119.070 -0.510 0.000 2.980 575 H HA 0.553 5.112 4.556 0.004 0.000 0.367 575 H C -0.845 174.145 175.328 -0.563 0.000 1.206 575 H CA -0.796 54.953 56.048 -0.497 0.000 1.126 575 H CB 1.901 31.344 29.762 -0.532 0.000 1.838 575 H HN 0.593 nan 8.280 nan 0.000 0.552 576 I N 2.102 122.633 120.570 -0.065 0.000 2.569 576 I HA 0.351 4.523 4.170 0.004 0.000 0.296 576 I C -0.758 175.490 176.117 0.218 0.000 1.028 576 I CA -0.919 60.407 61.300 0.043 0.000 1.082 576 I CB 1.951 39.986 38.000 0.060 0.000 1.264 576 I HN 0.488 nan 8.210 nan 0.000 0.429 577 Y N 2.224 122.585 120.300 0.101 0.000 2.588 577 Y HA 0.634 5.187 4.550 0.004 0.000 0.343 577 Y C -1.331 174.480 175.900 -0.148 0.000 1.065 577 Y CA -1.234 56.791 58.100 -0.126 0.000 1.038 577 Y CB 1.783 39.945 38.460 -0.497 0.000 1.297 577 Y HN 0.490 nan 8.280 nan 0.000 0.467 578 Q N 2.234 121.936 119.800 -0.164 0.000 2.333 578 Q HA 0.303 4.646 4.340 0.004 0.000 0.268 578 Q C -2.264 173.474 176.000 -0.438 0.000 1.007 578 Q CA -0.649 55.040 55.803 -0.190 0.000 0.810 578 Q CB 1.498 30.171 28.738 -0.107 0.000 1.264 578 Q HN 0.765 nan 8.270 nan 0.000 0.452 579 W N 3.553 124.677 121.300 -0.294 0.000 2.390 579 W HA 0.479 5.142 4.660 0.004 0.000 0.312 579 W C -0.163 176.235 176.519 -0.201 0.000 1.123 579 W CA -0.436 56.731 57.345 -0.297 0.000 1.202 579 W CB 1.283 30.523 29.460 -0.367 0.000 1.251 579 W HN 0.409 nan 8.180 nan 0.000 0.511 580 R N 3.051 123.560 120.500 0.014 0.000 2.532 580 R HA 0.400 4.743 4.340 0.004 0.000 0.297 580 R C -0.750 175.562 176.300 0.020 0.000 0.984 580 R CA -1.010 55.083 56.100 -0.012 0.000 0.884 580 R CB 2.142 32.410 30.300 -0.052 0.000 1.182 580 R HN 0.590 nan 8.270 nan 0.000 0.442 581 Q N 0.709 120.502 119.800 -0.013 0.000 2.377 581 Q HA 0.527 4.870 4.340 0.004 0.000 0.279 581 Q C -1.405 174.580 176.000 -0.025 0.000 1.049 581 Q CA -0.971 54.831 55.803 -0.002 0.000 0.825 581 Q CB 2.610 31.349 28.738 0.001 0.000 1.401 581 Q HN 0.347 nan 8.270 nan 0.000 0.404 582 T N 2.540 117.102 114.554 0.012 0.000 2.840 582 T HA 0.535 4.888 4.350 0.004 0.000 0.287 582 T C -0.587 174.152 174.700 0.066 0.000 0.991 582 T CA -0.434 61.679 62.100 0.022 0.000 0.964 582 T CB 0.539 69.420 68.868 0.022 0.000 0.954 582 T HN 0.476 nan 8.240 nan 0.000 0.438 583 I N 4.063 124.677 120.570 0.074 0.000 2.355 583 I HA 0.383 4.555 4.170 0.004 0.000 0.288 583 I C 0.543 176.816 176.117 0.261 0.000 0.999 583 I CA -0.645 60.753 61.300 0.163 0.000 1.163 583 I CB 1.545 39.529 38.000 -0.027 0.000 1.316 583 I HN 0.626 nan 8.210 nan 0.000 0.454 584 T N 3.492 118.225 114.554 0.298 0.000 2.855 584 T HA 0.844 5.196 4.350 0.004 0.000 0.281 584 T C -0.556 174.356 174.700 0.354 0.000 1.007 584 T CA -0.594 61.602 62.100 0.159 0.000 1.009 584 T CB 1.741 70.648 68.868 0.065 0.000 0.983 584 T HN 0.445 nan 8.240 nan 0.000 0.455 585 F N -1.367 118.661 119.950 0.130 0.000 2.877 585 F HA 0.688 5.217 4.527 0.004 0.000 0.319 585 F C -1.463 174.381 175.800 0.073 0.000 1.174 585 F CA -1.422 56.658 58.000 0.133 0.000 0.903 585 F CB 1.101 40.185 39.000 0.140 0.000 1.357 585 F HN 0.405 nan 8.300 nan 0.000 0.472 586 Q N 1.062 121.024 119.800 0.270 0.000 2.309 586 Q HA 0.511 4.853 4.340 0.004 0.000 0.264 586 Q C -1.387 174.720 176.000 0.178 0.000 1.008 586 Q CA -0.552 55.320 55.803 0.116 0.000 0.853 586 Q CB 2.506 31.283 28.738 0.065 0.000 1.314 586 Q HN 0.816 nan 8.270 nan 0.000 0.448 587 E N 0.352 120.596 120.200 0.074 0.000 2.266 587 E HA 0.263 4.615 4.350 0.004 0.000 0.268 587 E C -0.900 175.660 176.600 -0.067 0.000 0.879 587 E CA -0.685 55.746 56.400 0.052 0.000 0.762 587 E CB 2.381 32.140 29.700 0.098 0.000 1.199 587 E HN 0.526 nan 8.360 nan 0.000 0.422 588 c N 2.299 120.836 118.600 -0.105 0.000 2.592 588 c HA 0.159 4.732 4.570 0.004 0.000 0.408 588 c C 1.470 175.389 174.090 -0.286 0.000 1.436 588 c CA 0.165 56.372 56.329 -0.202 0.000 1.595 588 c CB -1.260 41.145 42.510 -0.175 0.000 2.487 588 c HN 0.832 nan 8.230 nan 0.000 0.610 589 A N 5.625 128.162 122.820 -0.471 0.000 2.291 589 A HA 0.196 4.518 4.320 0.004 0.000 0.220 589 A C 0.841 178.053 177.584 -0.621 0.000 1.262 589 A CA 0.552 52.290 52.037 -0.499 0.000 0.867 589 A CB -0.436 18.289 19.000 -0.457 0.000 0.888 589 A HN 0.992 nan 8.150 nan 0.000 0.487 590 H N -1.539 117.390 119.070 -0.234 0.000 3.117 590 H HA 0.312 4.870 4.556 0.004 0.000 0.288 590 H C -0.350 174.659 175.328 -0.532 0.000 1.604 590 H CA -0.293 55.556 56.048 -0.331 0.000 1.488 590 H CB 0.192 29.752 29.762 -0.335 0.000 1.813 590 H HN 0.227 nan 8.280 nan 0.000 0.817 591 D N 1.388 121.268 120.400 -0.867 0.000 2.990 591 D HA -0.151 4.492 4.640 0.004 0.000 0.245 591 D C 0.793 176.943 176.300 -0.250 0.000 1.120 591 D CA 0.457 53.929 54.000 -0.880 0.000 0.838 591 D CB -0.653 39.734 40.800 -0.688 0.000 1.000 591 D HN 0.711 nan 8.370 nan 0.000 0.420 592 D N 0.775 121.120 120.400 -0.092 0.000 2.133 592 D HA -0.165 4.478 4.640 0.004 0.000 0.195 592 D C 1.009 177.306 176.300 -0.006 0.000 0.997 592 D CA 1.471 55.459 54.000 -0.020 0.000 0.840 592 D CB -0.058 40.763 40.800 0.034 0.000 0.947 592 D HN 0.510 nan 8.370 nan 0.000 0.452 593 A N 1.095 123.934 122.820 0.032 0.000 3.051 593 A HA 0.157 4.479 4.320 0.004 0.000 0.257 593 A C 0.424 178.015 177.584 0.011 0.000 1.785 593 A CA -0.112 51.945 52.037 0.033 0.000 1.420 593 A CB -0.642 18.398 19.000 0.066 0.000 1.063 593 A HN 0.219 nan 8.150 nan 0.000 0.630 594 R N 1.748 122.236 120.500 -0.020 0.000 2.451 594 R HA 0.503 4.846 4.340 0.004 0.000 0.307 594 R C -2.940 173.338 176.300 -0.037 0.000 0.965 594 R CA -1.482 54.596 56.100 -0.037 0.000 0.865 594 R CB 0.954 31.212 30.300 -0.070 0.000 1.174 594 R HN 0.218 nan 8.270 nan 0.000 0.455 595 P HA 0.060 nan 4.420 nan 0.000 0.264 595 P C -0.927 176.336 177.300 -0.063 0.000 1.193 595 P CA -0.057 63.013 63.100 -0.050 0.000 0.763 595 P CB 1.069 32.731 31.700 -0.062 0.000 0.810 596 A N 3.733 126.527 122.820 -0.044 0.000 2.425 596 A HA 0.260 4.583 4.320 0.004 0.000 0.249 596 A C 0.221 177.750 177.584 -0.091 0.000 1.084 596 A CA -0.432 51.586 52.037 -0.032 0.000 0.781 596 A CB -0.171 18.844 19.000 0.025 0.000 1.019 596 A HN 0.572 nan 8.150 nan 0.000 0.490 597 L N 2.230 123.351 121.223 -0.171 0.000 2.452 597 L HA 0.221 4.564 4.340 0.004 0.000 0.267 597 L C -1.786 175.007 176.870 -0.129 0.000 1.188 597 L CA -1.511 53.157 54.840 -0.287 0.000 0.821 597 L CB 0.193 41.849 42.059 -0.672 0.000 1.102 597 L HN 0.496 nan 8.230 nan 0.000 0.470 598 P HA 0.008 nan 4.420 nan 0.000 0.268 598 P C 0.267 177.662 177.300 0.159 0.000 1.205 598 P CA -0.128 62.976 63.100 0.006 0.000 0.771 598 P CB 0.687 32.380 31.700 -0.011 0.000 0.858 599 S N -0.003 115.813 115.700 0.194 0.000 2.453 599 S HA -0.008 4.465 4.470 0.004 0.000 0.231 599 S C 0.557 175.324 174.600 0.277 0.000 1.005 599 S CA 0.804 59.158 58.200 0.257 0.000 0.949 599 S CB -0.454 62.855 63.200 0.182 0.000 0.774 599 S HN 0.509 nan 8.310 nan 0.000 0.510 600 T N 1.622 116.317 114.554 0.236 0.000 3.032 600 T HA 0.496 4.849 4.350 0.004 0.000 0.312 600 T C -1.361 173.459 174.700 0.201 0.000 1.078 600 T CA -0.707 61.508 62.100 0.192 0.000 1.028 600 T CB 2.166 71.144 68.868 0.184 0.000 1.091 600 T HN 0.245 nan 8.240 nan 0.000 0.457 601 Q N 1.517 121.418 119.800 0.169 0.000 2.394 601 Q HA 0.519 4.861 4.340 0.004 0.000 0.273 601 Q C -1.015 175.037 176.000 0.087 0.000 1.089 601 Q CA -0.895 55.011 55.803 0.172 0.000 0.812 601 Q CB 3.075 31.953 28.738 0.234 0.000 1.353 601 Q HN 0.558 nan 8.270 nan 0.000 0.438 602 Q N 2.232 122.019 119.800 -0.023 0.000 2.307 602 Q HA 0.455 4.798 4.340 0.004 0.000 0.262 602 Q C -1.666 174.324 176.000 -0.017 0.000 0.961 602 Q CA -0.704 55.097 55.803 -0.003 0.000 0.882 602 Q CB 1.161 29.864 28.738 -0.058 0.000 1.264 602 Q HN 0.529 nan 8.270 nan 0.000 0.446 603 L N 3.202 124.472 121.223 0.078 0.000 2.264 603 L HA 0.435 4.777 4.340 0.004 0.000 0.289 603 L C -1.113 175.746 176.870 -0.019 0.000 1.044 603 L CA 0.253 55.107 54.840 0.024 0.000 0.807 603 L CB 1.752 43.873 42.059 0.103 0.000 1.192 603 L HN 0.557 nan 8.230 nan 0.000 0.425 604 S N 4.076 119.722 115.700 -0.089 0.000 2.429 604 S HA 0.674 5.146 4.470 0.004 0.000 0.302 604 S C -0.583 173.894 174.600 -0.205 0.000 1.115 604 S CA -0.575 57.546 58.200 -0.132 0.000 1.095 604 S CB 1.326 64.461 63.200 -0.107 0.000 0.987 604 S HN 0.409 nan 8.310 nan 0.000 0.474 605 V N 4.573 124.263 119.914 -0.373 0.000 2.555 605 V HA 0.676 4.799 4.120 0.004 0.000 0.302 605 V C -0.337 175.527 176.094 -0.384 0.000 1.038 605 V CA -0.715 61.299 62.300 -0.477 0.000 0.887 605 V CB 1.834 33.071 31.823 -0.977 0.000 0.991 605 V HN 0.996 nan 8.190 nan 0.000 0.434 606 D N 1.353 121.622 120.400 -0.218 0.000 2.692 606 D HA 0.236 4.879 4.640 0.004 0.000 0.303 606 D C -0.324 175.949 176.300 -0.046 0.000 1.278 606 D CA -0.292 53.636 54.000 -0.119 0.000 0.852 606 D CB 1.795 42.550 40.800 -0.075 0.000 1.375 606 D HN 0.472 nan 8.370 nan 0.000 0.453 607 S N -1.162 114.535 115.700 -0.005 0.000 3.631 607 S HA -0.103 4.369 4.470 0.004 0.000 0.366 607 S C 0.178 174.849 174.600 0.117 0.000 0.993 607 S CA 0.473 58.725 58.200 0.087 0.000 1.167 607 S CB -1.945 61.356 63.200 0.169 0.000 0.909 607 S HN 0.549 nan 8.310 nan 0.000 0.478 608 V N 1.582 121.471 119.914 -0.041 0.000 2.530 608 V HA 0.552 4.675 4.120 0.004 0.000 0.282 608 V C 0.141 176.164 176.094 -0.118 0.000 1.048 608 V CA 0.273 62.578 62.300 0.010 0.000 0.997 608 V CB 0.407 32.235 31.823 0.007 0.000 0.987 608 V HN 0.405 nan 8.190 nan 0.000 0.477 609 F N 3.550 123.560 119.950 0.100 0.000 2.569 609 F HA 0.711 5.241 4.527 0.004 0.000 0.312 609 F C -0.149 175.759 175.800 0.180 0.000 1.109 609 F CA -0.829 57.253 58.000 0.136 0.000 0.919 609 F CB 2.292 41.358 39.000 0.110 0.000 1.211 609 F HN 0.395 nan 8.300 nan 0.000 0.446 610 V N 2.466 122.597 119.914 0.362 0.000 2.789 610 V HA 0.903 5.025 4.120 0.004 0.000 0.311 610 V C -1.600 174.643 176.094 0.249 0.000 1.073 610 V CA -0.879 61.629 62.300 0.346 0.000 0.921 610 V CB 1.953 34.003 31.823 0.378 0.000 1.009 610 V HN 0.865 nan 8.190 nan 0.000 0.426 611 L N 4.002 125.316 121.223 0.151 0.000 2.545 611 L HA 0.700 5.043 4.340 0.004 0.000 0.258 611 L C -2.369 174.523 176.870 0.036 0.000 0.942 611 L CA -0.609 54.294 54.840 0.105 0.000 0.855 611 L CB 2.465 44.577 42.059 0.088 0.000 1.374 611 L HN 0.970 nan 8.230 nan 0.000 0.411 612 Y N 4.846 125.079 120.300 -0.111 0.000 2.338 612 Y HA 0.460 5.013 4.550 0.004 0.000 0.333 612 Y C -1.136 174.626 175.900 -0.230 0.000 0.968 612 Y CA -0.703 57.242 58.100 -0.258 0.000 1.123 612 Y CB 1.477 39.651 38.460 -0.475 0.000 1.165 612 Y HN 0.639 nan 8.280 nan 0.000 0.452 613 N N 6.499 124.631 118.700 -0.946 0.000 2.444 613 N HA 0.142 4.885 4.740 0.004 0.000 0.262 613 N C 0.514 175.444 175.510 -0.967 0.000 0.974 613 N CA -0.143 52.490 53.050 -0.695 0.000 0.933 613 N CB 1.557 39.821 38.487 -0.371 0.000 1.137 613 N HN 0.991 nan 8.380 nan 0.000 0.498 614 K N 2.967 122.987 120.400 -0.634 0.000 2.097 614 K HA -0.145 4.178 4.320 0.004 0.000 0.206 614 K C 0.700 177.172 176.600 -0.213 0.000 1.049 614 K CA 1.494 57.572 56.287 -0.347 0.000 0.933 614 K CB 0.333 32.825 32.500 -0.015 0.000 0.717 614 K HN 0.448 nan 8.250 nan 0.000 0.442 615 E N 0.929 121.024 120.200 -0.175 0.000 2.058 615 E HA -0.162 4.190 4.350 0.004 0.000 0.194 615 E C 1.259 177.783 176.600 -0.127 0.000 0.997 615 E CA 1.560 57.891 56.400 -0.115 0.000 0.801 615 E CB 0.057 29.703 29.700 -0.090 0.000 0.746 615 E HN 0.409 nan 8.360 nan 0.000 0.450 616 E N -0.151 119.943 120.200 -0.177 0.000 2.481 616 E HA 0.173 4.525 4.350 0.004 0.000 0.198 616 E C -0.440 176.054 176.600 -0.176 0.000 1.027 616 E CA -0.204 56.105 56.400 -0.153 0.000 0.900 616 E CB 0.253 29.867 29.700 -0.143 0.000 0.993 616 E HN 0.087 nan 8.360 nan 0.000 0.482 617 R N 1.105 121.453 120.500 -0.253 0.000 3.251 617 R HA -0.170 4.173 4.340 0.004 0.000 0.249 617 R C -0.510 175.689 176.300 -0.168 0.000 0.949 617 R CA 0.446 56.421 56.100 -0.209 0.000 0.645 617 R CB -1.932 28.330 30.300 -0.064 0.000 1.065 617 R HN 0.300 nan 8.270 nan 0.000 0.452 618 I N 0.722 121.102 120.570 -0.315 0.000 2.545 618 I HA 0.384 4.557 4.170 0.004 0.000 0.292 618 I C -0.937 175.084 176.117 -0.160 0.000 1.040 618 I CA -1.393 59.798 61.300 -0.181 0.000 1.068 618 I CB 1.383 39.285 38.000 -0.163 0.000 1.251 618 I HN 0.085 nan 8.210 nan 0.000 0.424 619 L N 8.052 129.233 121.223 -0.069 0.000 2.282 619 L HA 0.585 4.928 4.340 0.004 0.000 0.288 619 L C -0.896 175.808 176.870 -0.276 0.000 1.033 619 L CA 0.031 54.795 54.840 -0.126 0.000 0.807 619 L CB 1.016 42.964 42.059 -0.185 0.000 1.209 619 L HN 0.575 nan 8.230 nan 0.000 0.423 620 R N 4.829 125.151 120.500 -0.297 0.000 2.599 620 R HA 0.545 4.888 4.340 0.004 0.000 0.295 620 R C -1.667 174.526 176.300 -0.179 0.000 0.963 620 R CA -0.577 55.404 56.100 -0.198 0.000 0.883 620 R CB 1.871 32.145 30.300 -0.043 0.000 1.171 620 R HN 0.578 nan 8.270 nan 0.000 0.450 621 Y N 0.393 120.764 120.300 0.118 0.000 2.406 621 Y HA 0.688 5.241 4.550 0.005 0.000 0.340 621 Y C -0.256 175.704 175.900 0.100 0.000 0.975 621 Y CA -1.166 57.004 58.100 0.117 0.000 1.056 621 Y CB 2.637 41.157 38.460 0.100 0.000 1.210 621 Y HN 0.632 nan 8.280 nan 0.000 0.448 622 A N 4.731 127.708 122.820 0.261 0.000 2.455 622 A HA 0.935 5.258 4.320 0.004 0.000 0.300 622 A C -1.568 176.064 177.584 0.080 0.000 1.040 622 A CA -0.684 51.395 52.037 0.070 0.000 0.697 622 A CB 1.302 20.287 19.000 -0.025 0.000 1.265 622 A HN 0.762 nan 8.150 nan 0.000 0.407 623 L N -1.119 120.082 121.223 -0.037 0.000 2.582 623 L HA 0.804 5.146 4.340 0.004 0.000 0.257 623 L C -0.631 176.201 176.870 -0.063 0.000 0.974 623 L CA -0.825 54.008 54.840 -0.011 0.000 0.851 623 L CB 1.787 43.850 42.059 0.007 0.000 1.424 623 L HN 0.406 nan 8.230 nan 0.000 0.412 624 S N 1.194 116.865 115.700 -0.049 0.000 2.475 624 S HA 0.613 5.086 4.470 0.004 0.000 0.298 624 S C -0.808 173.751 174.600 -0.069 0.000 1.119 624 S CA -0.727 57.444 58.200 -0.049 0.000 1.085 624 S CB 1.063 64.247 63.200 -0.028 0.000 1.028 624 S HN 0.665 nan 8.310 nan 0.000 0.489 625 N N 1.007 119.676 118.700 -0.053 0.000 2.235 625 N HA 0.473 5.215 4.740 0.004 0.000 0.293 625 N C -1.532 173.937 175.510 -0.069 0.000 1.083 625 N CA -0.543 52.465 53.050 -0.070 0.000 0.801 625 N CB 2.210 40.665 38.487 -0.053 0.000 1.559 625 N HN 0.377 nan 8.380 nan 0.000 0.472 626 S N 1.061 116.707 115.700 -0.089 0.000 2.547 626 S HA 0.542 5.015 4.470 0.004 0.000 0.281 626 S C -0.968 173.562 174.600 -0.117 0.000 1.118 626 S CA -0.525 57.620 58.200 -0.092 0.000 0.947 626 S CB 1.730 64.879 63.200 -0.086 0.000 1.053 626 S HN 0.508 nan 8.310 nan 0.000 0.482 627 I N 2.464 122.957 120.570 -0.129 0.000 2.465 627 I HA 0.856 5.029 4.170 0.004 0.000 0.291 627 I C 0.206 176.204 176.117 -0.197 0.000 1.014 627 I CA 0.379 61.588 61.300 -0.152 0.000 1.093 627 I CB 1.173 39.070 38.000 -0.172 0.000 1.267 627 I HN 0.784 nan 8.210 nan 0.000 0.431 628 G N 6.614 115.193 108.800 -0.368 0.000 2.570 628 G HA2 0.443 4.406 3.960 0.004 0.000 0.310 628 G HA3 0.443 4.406 3.960 0.004 0.000 0.310 628 G C -3.219 170.887 174.900 -1.323 0.000 1.266 628 G CA -0.665 43.905 45.100 -0.884 0.000 0.825 628 G HN 0.411 nan 8.290 nan 0.000 0.483 629 P HA 0.329 nan 4.420 nan 0.000 0.272 629 P C 0.017 177.142 177.300 -0.292 0.000 1.230 629 P CA -0.101 62.550 63.100 -0.748 0.000 0.788 629 P CB 1.327 32.824 31.700 -0.338 0.000 0.949 630 V N 3.719 123.569 119.914 -0.106 0.000 2.479 630 V HA 0.084 4.207 4.120 0.004 0.000 0.281 630 V C 1.274 177.347 176.094 -0.035 0.000 1.031 630 V CA 0.504 62.779 62.300 -0.043 0.000 1.038 630 V CB -0.769 31.066 31.823 0.020 0.000 0.981 630 V HN 0.541 nan 8.190 nan 0.000 0.478 631 R N 0.000 120.477 120.500 -0.038 0.000 2.786 631 R HA 0.000 4.343 4.340 0.004 0.000 0.208 631 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 631 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 631 R HN 0.000 nan 8.270 nan 0.000 0.535