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 3egh_1_C DATA FIRST_RESID 424 DATA SEQUENCE PYEPESGCVE IPGLSEEEDP APSRKIHFST APIQVFSTYS NEDYDRRNED DATA SEQUENCE VDPMAASAEY ELEKRVERLE LFPVELEKDS EGLGISIIGM GAGADMGLEK DATA SEQUENCE LGIFVKTVTE GGAAHRDGRI QVNDLLVEVD GTSLVGVTQS FAASVLRNTK DATA SEQUENCE GRVRFMIGRE 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 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P C 0.000 177.348 177.300 0.079 0.000 1.155 424 P CA 0.000 63.137 63.100 0.062 0.000 0.800 424 P CB 0.000 31.721 31.700 0.034 0.000 0.726 425 Y N 2.350 122.652 120.300 0.004 0.000 2.402 425 Y HA 0.425 4.974 4.550 -0.002 0.000 0.333 425 Y C 0.700 176.612 175.900 0.019 0.000 1.076 425 Y CA 0.518 58.625 58.100 0.011 0.000 1.299 425 Y CB 0.632 39.095 38.460 0.004 0.000 1.197 425 Y HN 0.211 nan 8.280 nan 0.000 0.517 426 E N 7.928 127.776 120.200 -0.587 0.000 2.183 426 E HA 0.372 4.721 4.350 -0.001 0.000 0.250 426 E C -2.897 173.396 176.600 -0.512 0.000 0.901 426 E CA -2.213 53.961 56.400 -0.377 0.000 0.741 426 E CB -0.045 29.523 29.700 -0.220 0.000 1.182 426 E HN 0.542 nan 8.360 nan 0.000 0.425 427 P HA 0.242 nan 4.420 nan 0.000 0.269 427 P C -0.478 176.789 177.300 -0.055 0.000 1.215 427 P CA 0.108 63.208 63.100 0.000 0.000 0.780 427 P CB 0.783 32.624 31.700 0.236 0.000 0.898 428 E N 0.265 120.436 120.200 -0.049 0.000 2.308 428 E HA 0.585 4.935 4.350 -0.001 0.000 0.275 428 E C -1.350 175.213 176.600 -0.061 0.000 0.890 428 E CA -0.957 55.411 56.400 -0.054 0.000 0.754 428 E CB 1.496 31.162 29.700 -0.057 0.000 1.207 428 E HN 0.157 nan 8.360 nan 0.000 0.426 429 S N 0.800 116.476 115.700 -0.040 0.000 2.532 429 S HA 0.927 5.396 4.470 -0.001 0.000 0.301 429 S C -0.426 174.180 174.600 0.011 0.000 1.083 429 S CA -0.422 57.763 58.200 -0.026 0.000 1.025 429 S CB 1.814 64.997 63.200 -0.028 0.000 1.056 429 S HN 0.780 nan 8.310 nan 0.000 0.494 430 G N -0.295 108.535 108.800 0.049 0.000 2.646 430 G HA2 0.549 4.509 3.960 -0.001 0.000 0.291 430 G HA3 0.549 4.509 3.960 -0.001 0.000 0.291 430 G C -1.858 173.115 174.900 0.123 0.000 1.445 430 G CA -0.431 44.709 45.100 0.066 0.000 0.814 430 G HN 0.839 nan 8.290 nan 0.000 0.495 431 C N 0.611 119.956 119.300 0.076 0.000 2.498 431 C HA 0.852 5.311 4.460 -0.001 0.000 0.316 431 C C -0.520 174.423 174.990 -0.079 0.000 1.209 431 C CA -0.209 58.797 59.018 -0.019 0.000 1.518 431 C CB 0.599 28.340 27.740 0.003 0.000 2.147 431 C HN 0.681 nan 8.230 nan 0.000 0.483 432 V N 5.316 125.144 119.914 -0.144 0.000 2.709 432 V HA 0.481 4.600 4.120 -0.001 0.000 0.308 432 V C -0.411 175.593 176.094 -0.150 0.000 1.062 432 V CA -0.480 61.755 62.300 -0.109 0.000 0.901 432 V CB 2.044 33.823 31.823 -0.073 0.000 1.003 432 V HN 0.902 nan 8.190 nan 0.000 0.425 433 E N 4.109 124.242 120.200 -0.110 0.000 2.231 433 E HA 0.679 5.029 4.350 -0.001 0.000 0.277 433 E C -0.677 175.877 176.600 -0.077 0.000 0.999 433 E CA -0.445 55.891 56.400 -0.107 0.000 0.827 433 E CB 2.200 31.852 29.700 -0.080 0.000 1.101 433 E HN 0.678 nan 8.360 nan 0.000 0.393 434 I N -1.664 118.862 120.570 -0.073 0.000 3.002 434 I HA 0.607 4.776 4.170 -0.001 0.000 0.310 434 I C -2.647 173.446 176.117 -0.041 0.000 1.087 434 I CA -3.252 58.017 61.300 -0.052 0.000 1.017 434 I CB 1.633 39.603 38.000 -0.050 0.000 1.226 434 I HN 0.182 nan 8.210 nan 0.000 0.443 435 P HA 0.104 nan 4.420 nan 0.000 0.265 435 P C 0.031 177.317 177.300 -0.022 0.000 1.187 435 P CA 0.268 63.354 63.100 -0.023 0.000 0.766 435 P CB 0.401 32.089 31.700 -0.020 0.000 0.820 436 G N 2.252 111.043 108.800 -0.015 0.000 2.535 436 G HA2 0.340 4.300 3.960 -0.001 0.000 0.282 436 G HA3 0.340 4.300 3.960 -0.001 0.000 0.282 436 G C -0.707 174.187 174.900 -0.009 0.000 1.350 436 G CA -0.535 44.559 45.100 -0.009 0.000 1.039 436 G HN 0.356 nan 8.290 nan 0.000 0.509 437 L N 1.051 122.272 121.223 -0.003 0.000 2.559 437 L HA 0.098 4.438 4.340 -0.001 0.000 0.274 437 L C 1.556 178.422 176.870 -0.007 0.000 1.205 437 L CA -0.196 54.633 54.840 -0.018 0.000 0.907 437 L CB 0.019 42.069 42.059 -0.015 0.000 1.153 437 L HN 0.638 nan 8.230 nan 0.000 0.490 438 S N 1.730 117.417 115.700 -0.022 0.000 2.558 438 S HA 0.272 4.741 4.470 -0.001 0.000 0.291 438 S C 0.458 175.059 174.600 0.001 0.000 1.306 438 S CA -0.187 58.005 58.200 -0.012 0.000 1.056 438 S CB -0.040 63.146 63.200 -0.023 0.000 0.836 438 S HN 0.750 nan 8.310 nan 0.000 0.504 439 E N 1.468 121.676 120.200 0.014 0.000 2.437 439 E HA 0.255 4.605 4.350 -0.001 0.000 0.263 439 E C 0.326 176.938 176.600 0.020 0.000 1.030 439 E CA 0.058 56.475 56.400 0.028 0.000 0.934 439 E CB -0.129 29.586 29.700 0.026 0.000 0.943 439 E HN 0.876 nan 8.360 nan 0.000 0.444 440 E N -0.263 119.958 120.200 0.036 0.000 2.186 440 E HA 0.533 4.883 4.350 -0.001 0.000 0.255 440 E C 0.154 176.776 176.600 0.036 0.000 0.881 440 E CA -0.315 56.102 56.400 0.029 0.000 0.752 440 E CB 0.887 30.606 29.700 0.032 0.000 1.176 440 E HN 0.653 nan 8.360 nan 0.000 0.421 441 E N 2.002 122.216 120.200 0.023 0.000 2.391 441 E HA 0.355 4.705 4.350 -0.001 0.000 0.255 441 E C 0.718 177.332 176.600 0.023 0.000 1.187 441 E CA 0.063 56.476 56.400 0.021 0.000 0.941 441 E CB -0.448 29.260 29.700 0.014 0.000 1.010 441 E HN 0.958 nan 8.360 nan 0.000 0.458 442 D N 0.574 120.986 120.400 0.020 0.000 2.810 442 D HA -0.047 4.593 4.640 -0.001 0.000 0.224 442 D C -1.420 174.897 176.300 0.028 0.000 1.222 442 D CA 0.655 54.667 54.000 0.020 0.000 0.698 442 D CB -1.895 38.914 40.800 0.014 0.000 0.961 442 D HN 0.566 nan 8.370 nan 0.000 0.403 443 P HA 0.745 nan 4.420 nan 0.000 0.287 443 P C 0.015 177.336 177.300 0.035 0.000 1.270 443 P CA 0.022 63.151 63.100 0.048 0.000 0.844 443 P CB 1.517 33.263 31.700 0.076 0.000 1.068 444 A N 3.268 126.109 122.820 0.034 0.000 2.520 444 A HA 0.267 4.586 4.320 -0.001 0.000 0.235 444 A C -1.210 176.385 177.584 0.017 0.000 1.065 444 A CA -0.530 51.521 52.037 0.023 0.000 0.764 444 A CB -0.955 18.059 19.000 0.023 0.000 1.002 444 A HN 0.481 nan 8.150 nan 0.000 0.502 445 P HA -0.042 nan 4.420 nan 0.000 0.231 445 P C 1.178 178.478 177.300 -0.000 0.000 1.168 445 P CA 1.296 64.396 63.100 0.000 0.000 0.779 445 P CB 0.019 31.718 31.700 -0.002 0.000 0.844 446 S N -1.367 114.337 115.700 0.005 0.000 2.522 446 S HA -0.001 4.468 4.470 -0.001 0.000 0.227 446 S C 1.195 175.800 174.600 0.009 0.000 0.986 446 S CA -0.196 58.007 58.200 0.006 0.000 0.929 446 S CB -0.587 62.617 63.200 0.008 0.000 0.769 446 S HN 0.012 nan 8.310 nan 0.000 0.529 447 R N 1.766 122.274 120.500 0.014 0.000 2.347 447 R HA 0.219 4.558 4.340 -0.001 0.000 0.304 447 R C 1.021 177.329 176.300 0.013 0.000 1.072 447 R CA -0.092 56.020 56.100 0.020 0.000 0.980 447 R CB 0.471 30.794 30.300 0.038 0.000 0.986 447 R HN 0.250 nan 8.270 nan 0.000 0.448 448 K N 4.095 124.503 120.400 0.012 0.000 2.168 448 K HA 0.038 4.358 4.320 -0.001 0.000 0.201 448 K C 0.889 177.522 176.600 0.054 0.000 1.049 448 K CA 0.312 56.609 56.287 0.017 0.000 0.974 448 K CB 0.068 32.573 32.500 0.009 0.000 0.792 448 K HN 0.642 nan 8.250 nan 0.000 0.463 449 I N -0.136 120.438 120.570 0.006 0.000 2.779 449 I HA 0.145 4.314 4.170 -0.001 0.000 0.285 449 I C -0.277 175.813 176.117 -0.044 0.000 1.134 449 I CA -0.334 60.925 61.300 -0.069 0.000 1.398 449 I CB 0.686 38.560 38.000 -0.210 0.000 1.404 449 I HN 0.164 nan 8.210 nan 0.000 0.587 450 H N 1.997 120.862 119.070 -0.341 0.000 2.977 450 H HA 0.694 5.249 4.556 -0.001 0.000 0.350 450 H C -1.821 173.214 175.328 -0.487 0.000 1.238 450 H CA -1.137 54.733 56.048 -0.298 0.000 1.124 450 H CB 1.161 30.865 29.762 -0.096 0.000 1.866 450 H HN 0.525 nan 8.280 nan 0.000 0.550 451 F N 0.520 120.504 119.950 0.056 0.000 2.493 451 F HA 0.332 4.858 4.527 -0.001 0.000 0.329 451 F C 0.609 176.418 175.800 0.014 0.000 1.126 451 F CA -0.948 57.048 58.000 -0.008 0.000 0.937 451 F CB 2.346 41.352 39.000 0.010 0.000 1.146 451 F HN 0.615 nan 8.300 nan 0.000 0.442 452 S N 1.048 116.832 115.700 0.140 0.000 2.558 452 S HA -0.001 4.468 4.470 -0.001 0.000 0.293 452 S C 1.160 175.825 174.600 0.108 0.000 1.292 452 S CA 0.336 58.597 58.200 0.101 0.000 1.063 452 S CB 0.353 63.586 63.200 0.055 0.000 0.831 452 S HN 0.842 nan 8.310 nan 0.000 0.499 453 T N 2.194 116.797 114.554 0.081 0.000 3.069 453 T HA 0.509 4.858 4.350 -0.001 0.000 0.252 453 T C 0.548 175.268 174.700 0.033 0.000 1.053 453 T CA 0.097 62.230 62.100 0.055 0.000 0.964 453 T CB -0.007 68.892 68.868 0.051 0.000 1.005 453 T HN 0.713 nan 8.240 nan 0.000 0.532 454 A N 2.621 125.461 122.820 0.032 0.000 2.366 454 A HA 0.593 4.913 4.320 -0.001 0.000 0.249 454 A C -2.285 175.301 177.584 0.003 0.000 1.084 454 A CA -1.446 50.601 52.037 0.017 0.000 0.794 454 A CB -0.332 18.678 19.000 0.018 0.000 1.034 454 A HN 0.266 nan 8.150 nan 0.000 0.491 455 P HA 0.141 nan 4.420 nan 0.000 0.267 455 P C -0.715 176.562 177.300 -0.039 0.000 1.200 455 P CA 0.364 63.448 63.100 -0.026 0.000 0.772 455 P CB 0.265 31.945 31.700 -0.034 0.000 0.855 456 I N 2.798 123.338 120.570 -0.050 0.000 2.352 456 I HA 0.079 4.248 4.170 -0.001 0.000 0.290 456 I C 0.873 176.909 176.117 -0.135 0.000 1.036 456 I CA -0.212 61.047 61.300 -0.068 0.000 1.336 456 I CB 0.428 38.399 38.000 -0.049 0.000 1.407 456 I HN 0.229 nan 8.210 nan 0.000 0.497 457 Q N 5.238 124.915 119.800 -0.206 0.000 2.286 457 Q HA 0.244 4.584 4.340 -0.001 0.000 0.267 457 Q C -0.890 174.792 176.000 -0.530 0.000 1.028 457 Q CA -0.188 55.348 55.803 -0.445 0.000 0.901 457 Q CB 1.440 29.794 28.738 -0.640 0.000 1.183 457 Q HN 0.422 nan 8.270 nan 0.000 0.392 458 V N 5.306 124.941 119.914 -0.465 0.000 2.311 458 V HA 0.313 4.433 4.120 -0.001 0.000 0.275 458 V C -0.565 175.338 176.094 -0.318 0.000 1.022 458 V CA -0.447 61.678 62.300 -0.292 0.000 0.830 458 V CB -0.027 31.712 31.823 -0.140 0.000 1.012 458 V HN 0.541 nan 8.190 nan 0.000 0.452 459 F N 2.091 122.035 119.950 -0.010 0.000 2.403 459 F HA 0.530 5.057 4.527 -0.000 0.000 0.326 459 F C 0.905 176.690 175.800 -0.025 0.000 1.081 459 F CA -0.384 57.605 58.000 -0.019 0.000 1.041 459 F CB 1.560 40.548 39.000 -0.020 0.000 1.234 459 F HN 0.397 nan 8.300 nan 0.000 0.503 460 S N 0.913 116.715 115.700 0.170 0.000 2.457 460 S HA 0.475 4.945 4.470 -0.001 0.000 0.289 460 S C -0.241 174.353 174.600 -0.010 0.000 1.163 460 S CA -0.323 57.910 58.200 0.056 0.000 1.078 460 S CB 0.838 64.053 63.200 0.024 0.000 0.987 460 S HN 0.766 nan 8.310 nan 0.000 0.482 461 T N 3.195 117.739 114.554 -0.017 0.000 2.844 461 T HA 0.565 4.914 4.350 -0.001 0.000 0.274 461 T C -1.019 173.634 174.700 -0.079 0.000 0.991 461 T CA -0.567 61.468 62.100 -0.109 0.000 0.983 461 T CB 0.118 69.001 68.868 0.026 0.000 1.310 461 T HN 0.583 nan 8.240 nan 0.000 0.596 462 Y N 1.826 122.217 120.300 0.152 0.000 2.578 462 Y HA 0.274 4.824 4.550 -0.001 0.000 0.339 462 Y C 1.638 177.631 175.900 0.154 0.000 1.231 462 Y CA -0.334 57.869 58.100 0.172 0.000 1.461 462 Y CB 0.186 38.777 38.460 0.218 0.000 1.323 462 Y HN 0.617 nan 8.280 nan 0.000 0.590 463 S N 1.055 116.927 115.700 0.285 0.000 2.596 463 S HA 0.041 4.511 4.470 -0.001 0.000 0.260 463 S C 0.848 175.561 174.600 0.188 0.000 1.336 463 S CA -0.712 57.599 58.200 0.186 0.000 0.993 463 S CB 0.582 63.871 63.200 0.147 0.000 0.923 463 S HN 0.715 nan 8.310 nan 0.000 0.567 464 N N 1.474 120.240 118.700 0.109 0.000 2.309 464 N HA -0.046 4.694 4.740 -0.001 0.000 0.182 464 N C 2.124 177.681 175.510 0.077 0.000 1.018 464 N CA 1.324 54.415 53.050 0.069 0.000 0.876 464 N CB -0.994 37.509 38.487 0.026 0.000 0.972 464 N HN 0.916 nan 8.380 nan 0.000 0.434 465 E N 1.495 121.748 120.200 0.089 0.000 2.072 465 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 465 E C 1.545 178.210 176.600 0.110 0.000 0.985 465 E CA 1.382 57.833 56.400 0.084 0.000 0.801 465 E CB -0.515 29.232 29.700 0.079 0.000 0.750 465 E HN 0.255 nan 8.360 nan 0.000 0.452 466 D N -1.938 118.560 120.400 0.163 0.000 2.149 466 D HA 0.038 4.678 4.640 -0.001 0.000 0.201 466 D C 0.007 176.368 176.300 0.100 0.000 0.972 466 D CA 0.692 54.799 54.000 0.178 0.000 0.835 466 D CB 0.083 41.081 40.800 0.330 0.000 0.966 466 D HN 0.585 nan 8.370 nan 0.000 0.476 467 Y N 0.888 121.173 120.300 -0.026 0.000 2.402 467 Y HA 0.164 4.713 4.550 -0.000 0.000 0.325 467 Y C -1.010 174.866 175.900 -0.041 0.000 1.009 467 Y CA -1.278 56.762 58.100 -0.100 0.000 1.278 467 Y CB 1.006 39.403 38.460 -0.104 0.000 1.105 467 Y HN -0.309 nan 8.280 nan 0.000 0.476 468 D N 4.944 125.412 120.400 0.114 0.000 2.344 468 D HA 0.121 4.760 4.640 -0.001 0.000 0.253 468 D C 0.651 176.847 176.300 -0.174 0.000 1.255 468 D CA 0.195 54.178 54.000 -0.029 0.000 0.894 468 D CB 0.849 41.650 40.800 0.002 0.000 1.067 468 D HN 0.651 nan 8.370 nan 0.000 0.492 469 R N 2.429 122.749 120.500 -0.299 0.000 2.297 469 R HA 0.151 4.490 4.340 -0.001 0.000 0.197 469 R C 0.678 176.870 176.300 -0.179 0.000 0.943 469 R CA -0.115 55.763 56.100 -0.371 0.000 1.038 469 R CB 0.348 30.393 30.300 -0.424 0.000 0.957 469 R HN 0.254 nan 8.270 nan 0.000 0.484 470 R N 1.488 121.919 120.500 -0.115 0.000 2.734 470 R HA 0.023 4.362 4.340 -0.001 0.000 0.266 470 R C -0.006 176.260 176.300 -0.057 0.000 1.044 470 R CA 0.226 56.283 56.100 -0.071 0.000 1.128 470 R CB 0.171 30.441 30.300 -0.049 0.000 1.010 470 R HN -0.099 nan 8.270 nan 0.000 0.461 471 N N 0.332 119.005 118.700 -0.045 0.000 2.653 471 N HA 0.070 4.809 4.740 -0.001 0.000 0.261 471 N C -0.084 175.409 175.510 -0.029 0.000 1.216 471 N CA 0.144 53.173 53.050 -0.035 0.000 0.784 471 N CB 1.312 39.778 38.487 -0.035 0.000 1.327 471 N HN 0.683 nan 8.380 nan 0.000 0.539 472 E N 1.191 121.376 120.200 -0.025 0.000 2.478 472 E HA -0.069 4.280 4.350 -0.001 0.000 0.198 472 E C 0.587 177.173 176.600 -0.022 0.000 1.046 472 E CA 0.918 57.305 56.400 -0.022 0.000 0.870 472 E CB -0.267 29.422 29.700 -0.019 0.000 0.818 472 E HN 0.596 nan 8.360 nan 0.000 0.527 473 D N -0.435 119.951 120.400 -0.024 0.000 2.333 473 D HA 0.035 4.675 4.640 -0.001 0.000 0.208 473 D C 0.368 176.652 176.300 -0.028 0.000 0.984 473 D CA 0.219 54.204 54.000 -0.025 0.000 0.873 473 D CB 0.506 41.290 40.800 -0.026 0.000 0.935 473 D HN 0.301 nan 8.370 nan 0.000 0.521 474 V N 2.073 121.971 119.914 -0.027 0.000 2.529 474 V HA 0.040 4.159 4.120 -0.001 0.000 0.292 474 V C 0.337 176.416 176.094 -0.025 0.000 1.028 474 V CA 0.303 62.586 62.300 -0.028 0.000 1.074 474 V CB 1.180 32.987 31.823 -0.028 0.000 0.958 474 V HN 0.011 nan 8.190 nan 0.000 0.481 475 D N 6.362 126.747 120.400 -0.025 0.000 2.364 475 D HA 0.326 4.966 4.640 -0.001 0.000 0.251 475 D C -2.045 174.244 176.300 -0.018 0.000 1.282 475 D CA -1.386 52.602 54.000 -0.020 0.000 0.927 475 D CB 2.325 43.112 40.800 -0.022 0.000 1.267 475 D HN 0.219 nan 8.370 nan 0.000 0.531 476 P HA -0.083 nan 4.420 nan 0.000 0.220 476 P C 1.748 179.050 177.300 0.004 0.000 1.148 476 P CA 1.121 64.216 63.100 -0.008 0.000 0.803 476 P CB 0.119 31.816 31.700 -0.005 0.000 0.782 477 M N -0.543 119.058 119.600 0.002 0.000 2.123 477 M HA 0.164 4.643 4.480 -0.001 0.000 0.263 477 M C 2.350 178.656 176.300 0.009 0.000 1.069 477 M CA 2.410 57.715 55.300 0.008 0.000 1.133 477 M CB -2.180 30.422 32.600 0.004 0.000 1.356 477 M HN 0.059 nan 8.290 nan 0.000 0.415 478 A N 0.384 123.203 122.820 -0.000 0.000 1.898 478 A HA 0.258 4.578 4.320 -0.001 0.000 0.216 478 A C 2.704 180.289 177.584 0.002 0.000 1.181 478 A CA 2.474 54.508 52.037 -0.005 0.000 0.620 478 A CB -1.279 17.710 19.000 -0.019 0.000 0.819 478 A HN 1.277 nan 8.150 nan 0.000 0.442 479 A N -0.848 121.971 122.820 -0.002 0.000 1.877 479 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 479 A C 2.496 180.110 177.584 0.050 0.000 1.186 479 A CA 2.195 54.231 52.037 -0.002 0.000 0.620 479 A CB -1.031 17.950 19.000 -0.033 0.000 0.822 479 A HN 0.557 nan 8.150 nan 0.000 0.443 480 S N -0.506 115.231 115.700 0.063 0.000 2.382 480 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 480 S C 2.158 176.823 174.600 0.108 0.000 1.027 480 S CA 1.576 59.847 58.200 0.120 0.000 0.991 480 S CB -0.477 62.774 63.200 0.085 0.000 0.823 480 S HN 0.808 nan 8.310 nan 0.000 0.469 481 A N 1.070 123.927 122.820 0.062 0.000 1.877 481 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 481 A C 1.962 179.580 177.584 0.056 0.000 1.186 481 A CA 1.723 53.788 52.037 0.046 0.000 0.620 481 A CB -0.780 18.235 19.000 0.025 0.000 0.822 481 A HN 0.701 nan 8.150 nan 0.000 0.443 482 E N -1.565 118.670 120.200 0.059 0.000 2.077 482 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 482 E C 1.890 178.568 176.600 0.130 0.000 0.989 482 E CA 1.438 57.876 56.400 0.063 0.000 0.800 482 E CB -0.357 29.363 29.700 0.034 0.000 0.746 482 E HN 0.815 nan 8.360 nan 0.000 0.452 483 Y N 1.523 121.818 120.300 -0.009 0.000 2.181 483 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 483 Y C 2.205 178.106 175.900 0.001 0.000 1.146 483 Y CA 0.700 58.797 58.100 -0.005 0.000 1.164 483 Y CB 0.340 38.796 38.460 -0.005 0.000 0.982 483 Y HN -0.009 nan 8.280 nan 0.000 0.515 484 E N 0.472 120.672 120.200 0.000 0.000 2.077 484 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 484 E C 2.062 178.637 176.600 -0.043 0.000 0.989 484 E CA 1.002 57.352 56.400 -0.084 0.000 0.800 484 E CB -0.663 29.017 29.700 -0.034 0.000 0.746 484 E HN 0.474 nan 8.360 nan 0.000 0.452 485 L N 1.498 122.727 121.223 0.010 0.000 1.994 485 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 485 L C 2.097 178.978 176.870 0.020 0.000 1.071 485 L CA 1.783 56.638 54.840 0.025 0.000 0.745 485 L CB -0.281 41.800 42.059 0.037 0.000 0.892 485 L HN 0.043 nan 8.230 nan 0.000 0.431 486 E N -0.709 119.515 120.200 0.040 0.000 2.171 486 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 486 E C 2.130 178.741 176.600 0.018 0.000 0.997 486 E CA 1.436 57.869 56.400 0.055 0.000 0.810 486 E CB -0.055 29.733 29.700 0.148 0.000 0.738 486 E HN 0.461 nan 8.360 nan 0.000 0.467 487 K N 0.144 120.513 120.400 -0.053 0.000 2.097 487 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 487 K C 2.174 178.750 176.600 -0.040 0.000 1.050 487 K CA 0.868 57.096 56.287 -0.098 0.000 0.938 487 K CB 0.015 32.382 32.500 -0.221 0.000 0.718 487 K HN -0.020 nan 8.250 nan 0.000 0.442 488 R N 0.348 120.837 120.500 -0.019 0.000 2.075 488 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 488 R C 2.267 178.584 176.300 0.028 0.000 1.126 488 R CA 0.863 56.971 56.100 0.013 0.000 0.963 488 R CB -0.373 29.949 30.300 0.037 0.000 0.858 488 R HN -0.043 nan 8.270 nan 0.000 0.435 489 V N 2.325 122.253 119.914 0.022 0.000 2.332 489 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 489 V C 1.842 177.949 176.094 0.021 0.000 1.055 489 V CA 2.172 64.482 62.300 0.017 0.000 1.038 489 V CB -0.592 31.228 31.823 -0.005 0.000 0.651 489 V HN 0.518 nan 8.190 nan 0.000 0.450 490 E N 0.436 120.649 120.200 0.021 0.000 2.416 490 E HA 0.045 4.394 4.350 -0.001 0.000 0.189 490 E C 1.755 178.370 176.600 0.026 0.000 1.091 490 E CA 0.578 56.993 56.400 0.025 0.000 0.889 490 E CB -0.211 29.506 29.700 0.028 0.000 1.015 490 E HN 0.569 nan 8.360 nan 0.000 0.479 491 R N 0.576 121.092 120.500 0.026 0.000 2.280 491 R HA 0.203 4.542 4.340 -0.001 0.000 0.195 491 R C 0.689 177.014 176.300 0.041 0.000 0.935 491 R CA 0.416 56.533 56.100 0.029 0.000 1.033 491 R CB -0.342 29.973 30.300 0.025 0.000 0.964 491 R HN 0.025 nan 8.270 nan 0.000 0.489 492 L N 1.614 122.865 121.223 0.048 0.000 2.334 492 L HA 0.476 4.815 4.340 -0.001 0.000 0.277 492 L C 0.704 177.618 176.870 0.073 0.000 1.075 492 L CA -1.030 53.850 54.840 0.066 0.000 0.804 492 L CB 1.429 43.527 42.059 0.066 0.000 1.174 492 L HN 0.505 nan 8.230 nan 0.000 0.438 493 E N 3.198 123.458 120.200 0.100 0.000 2.259 493 E HA 0.440 4.790 4.350 -0.001 0.000 0.281 493 E C -0.862 175.853 176.600 0.192 0.000 1.037 493 E CA -0.537 55.937 56.400 0.124 0.000 0.854 493 E CB 0.454 30.224 29.700 0.116 0.000 1.051 493 E HN 0.423 nan 8.360 nan 0.000 0.409 494 L N 2.504 123.816 121.223 0.148 0.000 2.307 494 L HA 0.722 5.061 4.340 -0.001 0.000 0.282 494 L C -0.367 176.626 176.870 0.205 0.000 1.051 494 L CA -0.665 54.236 54.840 0.102 0.000 0.804 494 L CB 0.677 42.754 42.059 0.031 0.000 1.197 494 L HN 0.703 nan 8.230 nan 0.000 0.431 495 F N 2.118 122.081 119.950 0.022 0.000 2.581 495 F HA 0.780 5.307 4.527 -0.001 0.000 0.311 495 F C -2.848 172.973 175.800 0.036 0.000 1.113 495 F CA -2.709 55.305 58.000 0.023 0.000 0.935 495 F CB 1.002 40.011 39.000 0.015 0.000 1.232 495 F HN 0.245 nan 8.300 nan 0.000 0.445 496 P HA 0.331 nan 4.420 nan 0.000 0.276 496 P C -0.994 176.397 177.300 0.151 0.000 1.230 496 P CA -0.322 62.835 63.100 0.095 0.000 0.776 496 P CB 1.647 33.405 31.700 0.096 0.000 0.888 497 V N 3.623 123.614 119.914 0.127 0.000 2.656 497 V HA 0.349 4.469 4.120 -0.001 0.000 0.307 497 V C -0.096 176.134 176.094 0.226 0.000 1.051 497 V CA -0.544 61.842 62.300 0.143 0.000 0.893 497 V CB 2.149 33.983 31.823 0.019 0.000 0.999 497 V HN 0.472 nan 8.190 nan 0.000 0.426 498 E N 4.687 124.989 120.200 0.170 0.000 2.216 498 E HA 0.588 4.937 4.350 -0.001 0.000 0.260 498 E C -1.499 175.192 176.600 0.152 0.000 0.880 498 E CA -0.519 55.992 56.400 0.185 0.000 0.765 498 E CB 2.467 32.233 29.700 0.109 0.000 1.174 498 E HN 0.466 nan 8.360 nan 0.000 0.417 499 L N 2.187 123.541 121.223 0.219 0.000 2.329 499 L HA 0.340 4.680 4.340 -0.001 0.000 0.279 499 L C 0.279 177.223 176.870 0.123 0.000 1.014 499 L CA -0.985 53.944 54.840 0.148 0.000 0.814 499 L CB 1.610 43.764 42.059 0.159 0.000 1.257 499 L HN 0.334 nan 8.230 nan 0.000 0.424 500 E N 3.008 123.253 120.200 0.076 0.000 2.217 500 E HA 0.026 4.375 4.350 -0.001 0.000 0.279 500 E C -0.416 176.220 176.600 0.060 0.000 1.068 500 E CA -0.049 56.385 56.400 0.057 0.000 0.882 500 E CB 1.053 30.776 29.700 0.039 0.000 1.039 500 E HN 0.284 nan 8.360 nan 0.000 0.418 501 K N 4.026 124.461 120.400 0.058 0.000 2.315 501 K HA 0.009 4.328 4.320 -0.001 0.000 0.291 501 K C -0.235 176.385 176.600 0.033 0.000 1.074 501 K CA -0.434 55.883 56.287 0.051 0.000 0.936 501 K CB 0.254 32.781 32.500 0.045 0.000 1.049 501 K HN 0.339 nan 8.250 nan 0.000 0.471 502 D N 1.969 122.388 120.400 0.032 0.000 2.511 502 D HA 0.006 4.646 4.640 -0.001 0.000 0.276 502 D C 0.998 177.310 176.300 0.019 0.000 1.220 502 D CA -0.385 53.629 54.000 0.023 0.000 1.077 502 D CB 0.419 41.233 40.800 0.023 0.000 1.126 502 D HN 0.346 nan 8.370 nan 0.000 0.583 503 S N -2.200 113.509 115.700 0.015 0.000 2.419 503 S HA -0.194 4.275 4.470 -0.001 0.000 0.235 503 S C 1.909 176.516 174.600 0.012 0.000 1.019 503 S CA 1.484 59.691 58.200 0.012 0.000 0.982 503 S CB -1.375 61.831 63.200 0.009 0.000 0.789 503 S HN 0.686 nan 8.310 nan 0.000 0.490 504 E N 1.368 121.577 120.200 0.015 0.000 2.274 504 E HA 0.407 4.756 4.350 -0.001 0.000 0.194 504 E C 1.374 177.984 176.600 0.017 0.000 0.996 504 E CA 1.132 57.540 56.400 0.014 0.000 0.840 504 E CB -1.275 28.434 29.700 0.015 0.000 0.772 504 E HN 1.355 nan 8.360 nan 0.000 0.491 505 G N -1.265 107.548 108.800 0.022 0.000 2.384 505 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.200 505 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.200 505 G C 0.657 175.583 174.900 0.042 0.000 1.205 505 G CA -0.098 45.020 45.100 0.028 0.000 1.116 505 G HN 0.579 nan 8.290 nan 0.000 0.547 506 L N 1.797 123.053 121.223 0.054 0.000 2.529 506 L HA 0.398 4.738 4.340 -0.001 0.000 0.223 506 L C 2.207 179.103 176.870 0.042 0.000 1.113 506 L CA 0.997 55.879 54.840 0.071 0.000 0.861 506 L CB -0.197 41.936 42.059 0.123 0.000 1.012 506 L HN 2.106 nan 8.230 nan 0.000 0.461 507 G N 2.034 110.854 108.800 0.033 0.000 2.221 507 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.265 507 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.265 507 G C 0.094 175.006 174.900 0.019 0.000 1.041 507 G CA 0.696 45.811 45.100 0.025 0.000 0.807 507 G HN 0.503 nan 8.290 nan 0.000 0.502 508 I N -2.619 117.963 120.570 0.020 0.000 2.730 508 I HA 0.900 5.069 4.170 -0.001 0.000 0.298 508 I C -0.022 176.111 176.117 0.027 0.000 1.089 508 I CA -0.703 60.607 61.300 0.018 0.000 1.041 508 I CB 2.375 40.377 38.000 0.003 0.000 1.235 508 I HN 0.361 nan 8.210 nan 0.000 0.423 509 S N 5.366 121.082 115.700 0.028 0.000 2.664 509 S HA 0.886 5.356 4.470 -0.001 0.000 0.304 509 S C -0.416 174.212 174.600 0.047 0.000 1.099 509 S CA -0.688 57.532 58.200 0.034 0.000 1.003 509 S CB 1.902 65.118 63.200 0.027 0.000 1.092 509 S HN 0.882 nan 8.310 nan 0.000 0.525 510 I N -0.963 119.640 120.570 0.055 0.000 2.934 510 I HA 0.775 4.944 4.170 -0.001 0.000 0.306 510 I C -1.273 174.896 176.117 0.085 0.000 1.110 510 I CA -1.372 59.974 61.300 0.077 0.000 1.019 510 I CB 1.954 39.998 38.000 0.072 0.000 1.227 510 I HN 0.808 nan 8.210 nan 0.000 0.434 511 I N 2.191 122.836 120.570 0.125 0.000 2.569 511 I HA 0.653 4.823 4.170 -0.001 0.000 0.290 511 I C -0.082 176.148 176.117 0.189 0.000 1.088 511 I CA -0.418 60.956 61.300 0.124 0.000 1.047 511 I CB 1.901 39.955 38.000 0.091 0.000 1.237 511 I HN 0.893 nan 8.210 nan 0.000 0.421 512 G N 8.249 117.137 108.800 0.146 0.000 2.353 512 G HA2 0.537 4.496 3.960 -0.001 0.000 0.284 512 G HA3 0.537 4.496 3.960 -0.001 0.000 0.284 512 G C -0.609 174.392 174.900 0.169 0.000 1.172 512 G CA -0.510 44.692 45.100 0.170 0.000 0.854 512 G HN 0.442 nan 8.290 nan 0.000 0.485 513 M N 1.936 121.683 119.600 0.245 0.000 2.395 513 M HA 0.390 4.869 4.480 -0.001 0.000 0.307 513 M C 0.530 176.927 176.300 0.161 0.000 1.091 513 M CA -0.742 54.649 55.300 0.152 0.000 0.919 513 M CB 1.687 34.315 32.600 0.046 0.000 1.662 513 M HN 0.567 nan 8.290 nan 0.000 0.440 514 G N 1.323 110.176 108.800 0.088 0.000 2.572 514 G HA2 0.516 4.476 3.960 -0.001 0.000 0.261 514 G HA3 0.516 4.476 3.960 -0.001 0.000 0.261 514 G C -0.128 174.814 174.900 0.070 0.000 1.197 514 G CA -0.528 44.615 45.100 0.072 0.000 0.870 514 G HN 0.862 nan 8.290 nan 0.000 0.548 515 A N 0.684 123.539 122.820 0.058 0.000 2.990 515 A HA 0.657 4.977 4.320 -0.001 0.000 0.282 515 A C 1.099 178.698 177.584 0.024 0.000 1.688 515 A CA 0.705 52.769 52.037 0.045 0.000 1.391 515 A CB -1.161 17.860 19.000 0.034 0.000 1.112 515 A HN 2.378 nan 8.150 nan 0.000 0.588 516 G N -0.267 108.545 108.800 0.020 0.000 2.331 516 G HA2 0.489 4.449 3.960 -0.001 0.000 0.479 516 G HA3 0.489 4.449 3.960 -0.001 0.000 0.479 516 G C -0.176 174.728 174.900 0.006 0.000 1.262 516 G CA -0.290 44.815 45.100 0.008 0.000 1.029 516 G HN 1.738 nan 8.290 nan 0.000 0.487 517 A N 0.018 122.839 122.820 0.002 0.000 2.362 517 A HA 0.585 4.904 4.320 -0.001 0.000 0.276 517 A C 0.708 178.294 177.584 0.004 0.000 1.153 517 A CA 0.894 52.931 52.037 0.000 0.000 0.813 517 A CB -0.144 18.855 19.000 -0.002 0.000 1.081 517 A HN 1.499 nan 8.150 nan 0.000 0.507 518 D N 2.349 122.751 120.400 0.004 0.000 2.735 518 D HA -0.147 4.493 4.640 -0.001 0.000 0.235 518 D C 0.588 176.893 176.300 0.009 0.000 1.175 518 D CA 0.698 54.702 54.000 0.006 0.000 0.683 518 D CB -0.491 40.311 40.800 0.004 0.000 1.008 518 D HN 0.558 nan 8.370 nan 0.000 0.416 519 M N -0.764 118.844 119.600 0.013 0.000 2.506 519 M HA 0.128 4.607 4.480 -0.001 0.000 0.260 519 M C 1.737 178.047 176.300 0.016 0.000 1.104 519 M CA 1.448 56.758 55.300 0.015 0.000 1.112 519 M CB -0.523 32.089 32.600 0.021 0.000 1.401 519 M HN 0.478 nan 8.290 nan 0.000 0.473 520 G N 0.854 109.664 108.800 0.017 0.000 2.508 520 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.220 520 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.220 520 G C 0.129 175.043 174.900 0.023 0.000 1.287 520 G CA -0.290 44.820 45.100 0.017 0.000 0.916 520 G HN 0.345 nan 8.290 nan 0.000 0.574 521 L N 0.584 121.820 121.223 0.022 0.000 2.731 521 L HA 0.297 4.637 4.340 -0.001 0.000 0.240 521 L C 2.155 179.040 176.870 0.026 0.000 1.120 521 L CA 0.279 55.135 54.840 0.027 0.000 0.913 521 L CB 0.134 42.209 42.059 0.026 0.000 1.213 521 L HN 0.478 nan 8.230 nan 0.000 0.515 522 E N 0.690 120.900 120.200 0.017 0.000 2.102 522 E HA 0.083 4.432 4.350 -0.001 0.000 0.190 522 E C 0.375 176.975 176.600 -0.001 0.000 0.971 522 E CA 0.767 57.170 56.400 0.004 0.000 0.821 522 E CB 0.336 30.034 29.700 -0.004 0.000 0.777 522 E HN 0.091 nan 8.360 nan 0.000 0.460 523 K N 1.170 121.576 120.400 0.010 0.000 2.592 523 K HA 0.429 4.748 4.320 -0.001 0.000 0.212 523 K C -0.361 176.256 176.600 0.030 0.000 1.013 523 K CA -0.096 56.196 56.287 0.008 0.000 1.034 523 K CB 1.124 33.628 32.500 0.007 0.000 1.292 523 K HN -0.020 nan 8.250 nan 0.000 0.521 524 L N 0.052 121.298 121.223 0.038 0.000 2.322 524 L HA 0.625 4.965 4.340 -0.001 0.000 0.269 524 L C 0.844 177.750 176.870 0.059 0.000 1.012 524 L CA -1.299 53.582 54.840 0.069 0.000 0.815 524 L CB 1.901 44.011 42.059 0.085 0.000 1.295 524 L HN 0.443 nan 8.230 nan 0.000 0.438 525 G N 1.708 110.566 108.800 0.097 0.000 2.377 525 G HA2 0.537 4.496 3.960 -0.001 0.000 0.299 525 G HA3 0.537 4.496 3.960 -0.001 0.000 0.299 525 G C -0.506 174.360 174.900 -0.056 0.000 1.150 525 G CA -0.413 44.664 45.100 -0.037 0.000 0.847 525 G HN 0.277 nan 8.290 nan 0.000 0.501 526 I N 2.139 122.566 120.570 -0.237 0.000 2.330 526 I HA 0.346 4.515 4.170 -0.001 0.000 0.286 526 I C -0.801 175.164 176.117 -0.253 0.000 1.025 526 I CA -0.801 60.441 61.300 -0.096 0.000 1.197 526 I CB 0.465 38.452 38.000 -0.021 0.000 1.358 526 I HN 0.185 nan 8.210 nan 0.000 0.467 527 F N 4.617 124.585 119.950 0.029 0.000 2.458 527 F HA 0.429 4.955 4.527 -0.001 0.000 0.330 527 F C 0.595 176.407 175.800 0.019 0.000 1.082 527 F CA -1.035 56.977 58.000 0.021 0.000 0.995 527 F CB 1.411 40.422 39.000 0.019 0.000 1.170 527 F HN 0.018 nan 8.300 nan 0.000 0.478 528 V N 3.213 123.237 119.914 0.184 0.000 2.446 528 V HA 0.013 4.133 4.120 -0.001 0.000 0.276 528 V C 1.022 177.186 176.094 0.117 0.000 1.030 528 V CA 0.011 62.376 62.300 0.109 0.000 1.033 528 V CB 0.747 32.605 31.823 0.058 0.000 0.993 528 V HN 0.842 nan 8.190 nan 0.000 0.477 529 K N 2.862 123.314 120.400 0.087 0.000 2.242 529 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 529 K C 0.507 177.131 176.600 0.039 0.000 1.050 529 K CA 0.656 56.979 56.287 0.060 0.000 0.981 529 K CB 0.491 33.023 32.500 0.052 0.000 0.795 529 K HN 0.691 nan 8.250 nan 0.000 0.477 530 T N 0.397 114.973 114.554 0.035 0.000 2.952 530 T HA 0.376 4.725 4.350 -0.001 0.000 0.305 530 T C -1.691 173.021 174.700 0.021 0.000 1.064 530 T CA -0.608 61.505 62.100 0.021 0.000 1.008 530 T CB 2.056 70.932 68.868 0.014 0.000 1.078 530 T HN -0.202 nan 8.240 nan 0.000 0.459 531 V N 3.981 123.905 119.914 0.017 0.000 2.325 531 V HA 0.366 4.485 4.120 -0.001 0.000 0.280 531 V C 0.651 176.739 176.094 -0.010 0.000 1.016 531 V CA -1.056 61.260 62.300 0.026 0.000 0.818 531 V CB 1.211 33.076 31.823 0.070 0.000 1.019 531 V HN 1.088 nan 8.190 nan 0.000 0.434 532 T N 1.349 115.895 114.554 -0.014 0.000 2.853 532 T HA 0.458 4.807 4.350 -0.001 0.000 0.298 532 T C 0.308 174.935 174.700 -0.121 0.000 0.978 532 T CA 0.209 62.279 62.100 -0.051 0.000 1.152 532 T CB 0.727 69.582 68.868 -0.021 0.000 0.914 532 T HN 1.014 nan 8.240 nan 0.000 0.539 533 E N 1.714 121.778 120.200 -0.227 0.000 2.465 533 E HA 0.420 4.769 4.350 -0.001 0.000 0.260 533 E C 1.532 178.034 176.600 -0.163 0.000 0.980 533 E CA -0.019 56.145 56.400 -0.394 0.000 0.927 533 E CB -0.877 28.640 29.700 -0.306 0.000 0.934 533 E HN 2.003 nan 8.360 nan 0.000 0.459 534 G N 1.573 110.336 108.800 -0.061 0.000 2.304 534 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.252 534 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.252 534 G C 1.113 176.055 174.900 0.070 0.000 1.014 534 G CA 0.645 45.778 45.100 0.055 0.000 0.619 534 G HN 1.784 nan 8.290 nan 0.000 0.525 535 G N -0.396 108.437 108.800 0.055 0.000 2.667 535 G HA2 0.591 4.550 3.960 -0.001 0.000 0.250 535 G HA3 0.591 4.550 3.960 -0.001 0.000 0.250 535 G C 1.361 176.307 174.900 0.076 0.000 1.212 535 G CA 1.008 46.141 45.100 0.054 0.000 0.874 535 G HN 1.337 nan 8.290 nan 0.000 0.561 536 A N 0.673 123.523 122.820 0.051 0.000 1.940 536 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 536 A C 2.733 180.334 177.584 0.028 0.000 1.176 536 A CA 2.626 54.687 52.037 0.042 0.000 0.631 536 A CB -0.744 18.281 19.000 0.042 0.000 0.814 536 A HN 1.299 nan 8.150 nan 0.000 0.446 537 A N -1.578 121.255 122.820 0.022 0.000 1.898 537 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 537 A C 2.151 179.748 177.584 0.022 0.000 1.181 537 A CA 1.616 53.643 52.037 -0.016 0.000 0.620 537 A CB -0.877 18.097 19.000 -0.043 0.000 0.819 537 A HN 0.758 nan 8.150 nan 0.000 0.442 538 H N -0.239 118.817 119.070 -0.023 0.000 2.326 538 H HA -0.140 4.415 4.556 -0.001 0.000 0.301 538 H C 2.545 177.868 175.328 -0.009 0.000 1.081 538 H CA 2.150 58.190 56.048 -0.014 0.000 1.334 538 H CB 0.037 29.794 29.762 -0.008 0.000 1.385 538 H HN 0.450 nan 8.280 nan 0.000 0.504 539 R N 0.971 121.473 120.500 0.004 0.000 2.159 539 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 539 R C 1.939 178.193 176.300 -0.078 0.000 1.131 539 R CA 2.006 58.081 56.100 -0.042 0.000 0.982 539 R CB -1.285 29.029 30.300 0.024 0.000 0.868 539 R HN 0.611 nan 8.270 nan 0.000 0.453 540 D N -2.891 117.471 120.400 -0.063 0.000 2.162 540 D HA 0.110 4.750 4.640 -0.001 0.000 0.205 540 D C 1.564 177.823 176.300 -0.069 0.000 0.964 540 D CA 2.622 56.592 54.000 -0.049 0.000 0.847 540 D CB 0.151 40.934 40.800 -0.028 0.000 0.988 540 D HN 0.552 nan 8.370 nan 0.000 0.480 541 G N -0.266 108.474 108.800 -0.099 0.000 2.254 541 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.225 541 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.225 541 G C 1.415 176.285 174.900 -0.050 0.000 1.003 541 G CA 0.354 45.391 45.100 -0.105 0.000 0.622 541 G HN 0.328 nan 8.290 nan 0.000 0.507 542 R N -0.020 120.472 120.500 -0.013 0.000 2.240 542 R HA 0.425 4.765 4.340 -0.001 0.000 0.203 542 R C 1.006 177.375 176.300 0.114 0.000 1.011 542 R CA 0.557 56.688 56.100 0.051 0.000 1.007 542 R CB 0.179 30.547 30.300 0.114 0.000 0.911 542 R HN 0.477 nan 8.270 nan 0.000 0.468 543 I N 1.109 121.699 120.570 0.033 0.000 2.336 543 I HA 0.190 4.359 4.170 -0.001 0.000 0.292 543 I C -0.407 175.728 176.117 0.031 0.000 0.991 543 I CA -0.579 60.730 61.300 0.015 0.000 1.227 543 I CB 1.648 39.579 38.000 -0.114 0.000 1.366 543 I HN -0.025 nan 8.210 nan 0.000 0.466 544 Q N 3.610 123.446 119.800 0.059 0.000 2.458 544 Q HA 0.480 4.820 4.340 -0.001 0.000 0.282 544 Q C -0.855 175.185 176.000 0.066 0.000 1.106 544 Q CA -0.747 55.093 55.803 0.062 0.000 0.814 544 Q CB 2.587 31.364 28.738 0.065 0.000 1.425 544 Q HN 0.368 nan 8.270 nan 0.000 0.437 545 V N 2.712 122.663 119.914 0.061 0.000 2.752 545 V HA -0.149 3.970 4.120 -0.001 0.000 0.306 545 V C 0.348 176.492 176.094 0.083 0.000 1.099 545 V CA 1.356 63.694 62.300 0.064 0.000 1.240 545 V CB -0.311 31.538 31.823 0.044 0.000 0.887 545 V HN 0.932 nan 8.190 nan 0.000 0.499 546 N N 0.555 119.324 118.700 0.116 0.000 2.936 546 N HA -0.152 4.587 4.740 -0.001 0.000 0.236 546 N C -0.225 175.452 175.510 0.277 0.000 0.930 546 N CA 1.271 54.425 53.050 0.173 0.000 0.966 546 N CB -0.914 37.620 38.487 0.078 0.000 1.090 546 N HN 0.850 nan 8.380 nan 0.000 0.592 547 D N 0.295 120.810 120.400 0.191 0.000 2.399 547 D HA 0.299 4.938 4.640 -0.001 0.000 0.241 547 D C 0.040 176.396 176.300 0.092 0.000 1.133 547 D CA -0.106 53.977 54.000 0.137 0.000 0.890 547 D CB 0.652 41.492 40.800 0.067 0.000 1.201 547 D HN 0.171 nan 8.370 nan 0.000 0.432 548 L N 2.414 123.605 121.223 -0.054 0.000 2.282 548 L HA 0.327 4.666 4.340 -0.001 0.000 0.288 548 L C -0.950 175.783 176.870 -0.229 0.000 1.033 548 L CA -0.404 54.238 54.840 -0.329 0.000 0.807 548 L CB 0.823 42.622 42.059 -0.434 0.000 1.209 548 L HN 0.270 nan 8.230 nan 0.000 0.423 549 L N 6.529 127.629 121.223 -0.205 0.000 2.312 549 L HA 0.210 4.549 4.340 -0.001 0.000 0.287 549 L C 0.874 177.687 176.870 -0.096 0.000 1.091 549 L CA -0.441 54.352 54.840 -0.078 0.000 0.846 549 L CB 0.975 43.044 42.059 0.017 0.000 1.219 549 L HN 0.591 nan 8.230 nan 0.000 0.439 550 V N 2.019 121.882 119.914 -0.084 0.000 2.446 550 V HA 0.020 4.139 4.120 -0.001 0.000 0.244 550 V C 0.767 176.840 176.094 -0.035 0.000 1.039 550 V CA 1.166 63.423 62.300 -0.072 0.000 1.045 550 V CB 0.018 31.794 31.823 -0.078 0.000 0.681 550 V HN 0.801 nan 8.190 nan 0.000 0.459 551 E N -0.904 119.281 120.200 -0.025 0.000 2.335 551 E HA 0.551 4.901 4.350 -0.001 0.000 0.280 551 E C -2.051 174.494 176.600 -0.091 0.000 0.918 551 E CA -0.251 56.126 56.400 -0.039 0.000 0.765 551 E CB 2.693 32.369 29.700 -0.040 0.000 1.218 551 E HN -0.013 nan 8.360 nan 0.000 0.425 552 V N 3.621 123.440 119.914 -0.158 0.000 2.623 552 V HA 0.240 4.360 4.120 -0.001 0.000 0.304 552 V C -0.411 175.519 176.094 -0.275 0.000 1.054 552 V CA -0.660 61.426 62.300 -0.357 0.000 0.882 552 V CB 1.799 33.404 31.823 -0.364 0.000 1.002 552 V HN 0.938 nan 8.190 nan 0.000 0.424 553 D N 3.553 123.768 120.400 -0.308 0.000 2.911 553 D HA -0.183 4.457 4.640 -0.001 0.000 0.227 553 D C 1.346 177.571 176.300 -0.124 0.000 1.164 553 D CA 2.356 56.238 54.000 -0.197 0.000 0.782 553 D CB -1.038 39.655 40.800 -0.178 0.000 1.094 553 D HN 1.587 nan 8.370 nan 0.000 0.425 554 G N -1.846 106.888 108.800 -0.110 0.000 2.184 554 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.264 554 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.264 554 G C 0.461 175.338 174.900 -0.038 0.000 0.975 554 G CA 0.616 45.678 45.100 -0.063 0.000 0.642 554 G HN 0.552 nan 8.290 nan 0.000 0.536 555 T N 1.131 115.660 114.554 -0.042 0.000 2.749 555 T HA 0.564 4.914 4.350 -0.001 0.000 0.287 555 T C 0.419 175.141 174.700 0.037 0.000 0.970 555 T CA 0.491 62.600 62.100 0.015 0.000 0.980 555 T CB 1.615 70.489 68.868 0.009 0.000 0.924 555 T HN 0.493 nan 8.240 nan 0.000 0.456 556 S N 2.807 118.544 115.700 0.061 0.000 2.549 556 S HA 0.241 4.710 4.470 -0.001 0.000 0.283 556 S C 0.752 175.418 174.600 0.110 0.000 1.320 556 S CA -0.537 57.693 58.200 0.050 0.000 1.058 556 S CB -0.030 63.184 63.200 0.022 0.000 0.882 556 S HN 0.632 nan 8.310 nan 0.000 0.498 557 L N 5.098 126.361 121.223 0.067 0.000 3.066 557 L HA 0.306 4.645 4.340 -0.001 0.000 0.265 557 L C -0.706 176.177 176.870 0.022 0.000 1.232 557 L CA -0.279 54.615 54.840 0.091 0.000 1.031 557 L CB 0.779 42.875 42.059 0.062 0.000 1.379 557 L HN 0.398 nan 8.230 nan 0.000 0.563 558 V N 1.180 121.093 119.914 -0.001 0.000 2.372 558 V HA 0.463 4.582 4.120 -0.001 0.000 0.261 558 V C 1.080 177.166 176.094 -0.014 0.000 1.055 558 V CA -0.021 62.267 62.300 -0.021 0.000 0.930 558 V CB 0.426 32.238 31.823 -0.020 0.000 1.031 558 V HN 0.597 nan 8.190 nan 0.000 0.479 559 G N 3.968 112.763 108.800 -0.009 0.000 2.370 559 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.268 559 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.268 559 G C -0.292 174.583 174.900 -0.040 0.000 1.122 559 G CA 0.090 45.185 45.100 -0.009 0.000 0.963 559 G HN 1.435 nan 8.290 nan 0.000 0.500 560 V N -2.778 117.125 119.914 -0.019 0.000 3.158 560 V HA 0.987 5.107 4.120 -0.001 0.000 0.315 560 V C 0.719 176.829 176.094 0.027 0.000 1.148 560 V CA -0.083 62.191 62.300 -0.043 0.000 1.042 560 V CB 1.627 33.471 31.823 0.035 0.000 1.101 560 V HN 1.268 nan 8.190 nan 0.000 0.448 561 T N -1.530 113.054 114.554 0.050 0.000 2.882 561 T HA 0.277 4.626 4.350 -0.001 0.000 0.287 561 T C 0.791 175.569 174.700 0.131 0.000 1.014 561 T CA 0.439 62.589 62.100 0.083 0.000 1.049 561 T CB 1.308 70.223 68.868 0.080 0.000 1.001 561 T HN 0.907 nan 8.240 nan 0.000 0.525 562 Q N 0.516 120.375 119.800 0.098 0.000 2.167 562 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 562 Q C 2.347 178.401 176.000 0.090 0.000 0.970 562 Q CA 1.657 57.515 55.803 0.093 0.000 0.855 562 Q CB -0.276 28.507 28.738 0.074 0.000 0.911 562 Q HN 0.934 nan 8.270 nan 0.000 0.438 563 S N -0.483 115.273 115.700 0.093 0.000 2.383 563 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 563 S C 1.730 176.389 174.600 0.099 0.000 1.026 563 S CA 0.828 59.076 58.200 0.080 0.000 0.981 563 S CB -0.691 62.552 63.200 0.071 0.000 0.818 563 S HN 0.532 nan 8.310 nan 0.000 0.472 564 F N 3.004 122.956 119.950 0.004 0.000 2.102 564 F HA 0.058 4.584 4.527 -0.001 0.000 0.298 564 F C 2.561 178.359 175.800 -0.004 0.000 1.105 564 F CA 1.155 59.154 58.000 -0.002 0.000 1.239 564 F CB -0.933 38.065 39.000 -0.004 0.000 0.991 564 F HN 0.304 nan 8.300 nan 0.000 0.474 565 A N 0.748 123.643 122.820 0.124 0.000 1.892 565 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 565 A C 2.434 179.976 177.584 -0.070 0.000 1.188 565 A CA 2.309 54.353 52.037 0.011 0.000 0.631 565 A CB -1.719 17.330 19.000 0.083 0.000 0.822 565 A HN 0.576 nan 8.150 nan 0.000 0.447 566 A N -1.056 121.747 122.820 -0.028 0.000 1.908 566 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 566 A C 2.496 180.033 177.584 -0.079 0.000 1.181 566 A CA 2.325 54.343 52.037 -0.032 0.000 0.627 566 A CB -1.041 17.957 19.000 -0.003 0.000 0.818 566 A HN 0.587 nan 8.150 nan 0.000 0.445 567 S N -0.749 114.875 115.700 -0.126 0.000 2.356 567 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 567 S C 1.928 176.397 174.600 -0.218 0.000 1.032 567 S CA 1.644 59.746 58.200 -0.163 0.000 1.005 567 S CB -0.510 62.574 63.200 -0.194 0.000 0.867 567 S HN 0.310 nan 8.310 nan 0.000 0.449 568 V N 2.066 121.778 119.914 -0.337 0.000 2.332 568 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 568 V C 2.367 178.350 176.094 -0.185 0.000 1.055 568 V CA 1.951 64.061 62.300 -0.316 0.000 1.038 568 V CB -0.700 30.887 31.823 -0.394 0.000 0.651 568 V HN 0.465 nan 8.190 nan 0.000 0.450 569 L N 0.172 121.317 121.223 -0.130 0.000 2.056 569 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 569 L C 2.762 179.605 176.870 -0.045 0.000 1.078 569 L CA 2.115 56.919 54.840 -0.059 0.000 0.749 569 L CB -0.714 41.344 42.059 -0.002 0.000 0.901 569 L HN 0.412 nan 8.230 nan 0.000 0.433 570 R N -0.235 120.234 120.500 -0.053 0.000 2.115 570 R HA -0.094 4.246 4.340 -0.001 0.000 0.230 570 R C 1.585 177.856 176.300 -0.048 0.000 1.111 570 R CA 1.473 57.550 56.100 -0.038 0.000 0.976 570 R CB -0.462 29.817 30.300 -0.034 0.000 0.870 570 R HN 0.266 nan 8.270 nan 0.000 0.445 571 N N 1.238 119.894 118.700 -0.074 0.000 2.515 571 N HA -0.058 4.682 4.740 -0.001 0.000 0.185 571 N C -0.029 175.438 175.510 -0.071 0.000 1.109 571 N CA 1.191 54.197 53.050 -0.074 0.000 0.903 571 N CB -0.025 38.405 38.487 -0.095 0.000 0.969 571 N HN 0.481 nan 8.380 nan 0.000 0.450 572 T N -0.705 113.804 114.554 -0.075 0.000 2.926 572 T HA 0.280 4.630 4.350 -0.001 0.000 0.307 572 T C 0.106 174.780 174.700 -0.043 0.000 1.059 572 T CA -0.204 61.850 62.100 -0.076 0.000 1.122 572 T CB 1.274 70.087 68.868 -0.092 0.000 0.972 572 T HN -0.160 nan 8.240 nan 0.000 0.545 573 K N 1.230 121.606 120.400 -0.041 0.000 2.508 573 K HA 0.620 4.940 4.320 -0.001 0.000 0.260 573 K C 0.799 177.391 176.600 -0.014 0.000 0.949 573 K CA -0.128 56.146 56.287 -0.021 0.000 0.834 573 K CB 1.686 34.173 32.500 -0.022 0.000 1.365 573 K HN 1.079 nan 8.250 nan 0.000 0.437 574 G N 2.048 110.847 108.800 -0.001 0.000 2.611 574 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.301 574 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.301 574 G C -0.276 174.633 174.900 0.016 0.000 1.233 574 G CA 0.370 45.473 45.100 0.006 0.000 0.993 574 G HN 0.633 nan 8.290 nan 0.000 0.553 575 R N 0.053 120.561 120.500 0.014 0.000 2.242 575 R HA 0.474 4.813 4.340 -0.001 0.000 0.334 575 R C -0.205 176.104 176.300 0.014 0.000 1.071 575 R CA -0.319 55.798 56.100 0.028 0.000 0.922 575 R CB 0.248 30.563 30.300 0.025 0.000 1.023 575 R HN 0.453 nan 8.270 nan 0.000 0.458 576 V N 5.986 125.925 119.914 0.041 0.000 2.394 576 V HA 0.375 4.494 4.120 -0.001 0.000 0.282 576 V C 0.297 176.356 176.094 -0.058 0.000 1.031 576 V CA -0.713 61.556 62.300 -0.052 0.000 0.881 576 V CB 1.460 33.243 31.823 -0.067 0.000 0.982 576 V HN 0.750 nan 8.190 nan 0.000 0.451 577 R N 4.166 124.546 120.500 -0.200 0.000 2.229 577 R HA 0.618 4.958 4.340 -0.001 0.000 0.328 577 R C -1.264 174.860 176.300 -0.293 0.000 1.009 577 R CA -0.129 55.906 56.100 -0.107 0.000 0.864 577 R CB 1.060 31.321 30.300 -0.064 0.000 1.085 577 R HN 0.557 nan 8.270 nan 0.000 0.453 578 F N 1.681 121.605 119.950 -0.043 0.000 2.556 578 F HA 0.485 5.011 4.527 -0.001 0.000 0.327 578 F C 0.185 175.925 175.800 -0.100 0.000 1.059 578 F CA -1.277 56.679 58.000 -0.074 0.000 0.953 578 F CB 1.744 40.690 39.000 -0.090 0.000 1.227 578 F HN 0.199 nan 8.300 nan 0.000 0.478 579 M N 3.599 123.242 119.600 0.071 0.000 2.243 579 M HA 0.542 5.022 4.480 -0.001 0.000 0.324 579 M C -1.596 174.616 176.300 -0.147 0.000 1.031 579 M CA -0.379 54.888 55.300 -0.056 0.000 0.949 579 M CB 0.874 33.444 32.600 -0.049 0.000 1.615 579 M HN 0.270 nan 8.290 nan 0.000 0.430 580 I N 3.338 123.657 120.570 -0.418 0.000 2.530 580 I HA 0.693 4.862 4.170 -0.001 0.000 0.297 580 I C 0.423 176.203 176.117 -0.562 0.000 1.011 580 I CA -0.598 60.362 61.300 -0.567 0.000 1.107 580 I CB 1.435 38.893 38.000 -0.903 0.000 1.285 580 I HN 0.789 nan 8.210 nan 0.000 0.436 581 G N 5.198 113.841 108.800 -0.262 0.000 2.452 581 G HA2 0.801 4.760 3.960 -0.001 0.000 0.324 581 G HA3 0.801 4.760 3.960 -0.001 0.000 0.324 581 G C -0.744 174.191 174.900 0.059 0.000 1.214 581 G CA -0.638 44.419 45.100 -0.072 0.000 0.947 581 G HN 0.773 nan 8.290 nan 0.000 0.478 582 R N -0.657 119.951 120.500 0.179 0.000 2.680 582 R HA 0.809 5.149 4.340 -0.001 0.000 0.269 582 R C -0.068 176.321 176.300 0.149 0.000 1.026 582 R CA 0.227 56.440 56.100 0.188 0.000 0.889 582 R CB 0.648 31.089 30.300 0.236 0.000 1.241 582 R HN 1.607 nan 8.270 nan 0.000 0.463 583 E N 0.000 120.271 120.200 0.119 0.000 2.725 583 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 583 E CA 0.000 56.450 56.400 0.084 0.000 0.976 583 E CB 0.000 29.741 29.700 0.069 0.000 0.812 583 E HN 0.000 nan 8.360 nan 0.000 0.440