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 3lp3_1_B DATA FIRST_RESID 426 DATA SEQUENCE SYQLEKEPIV GAETFYVDGA ANRETKLGKA GYVTNKGRQK VVPLTNTTNQ DATA SEQUENCE KTELQAIYLA LQDSGLEVNI VTDSQYALGI IQAQPDKSES ELVNQIIEQL DATA SEQUENCE IKKEKVYLAW VPAHKGIGGN EQVDKLVSAG I 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 426 S HA 0.000 nan 4.470 nan 0.000 0.327 426 S C 0.000 174.648 174.600 0.080 0.000 1.055 426 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 426 S CB 0.000 63.201 63.200 0.002 0.000 0.593 427 Y N 1.259 121.557 120.300 -0.002 0.000 2.571 427 Y HA 0.870 5.420 4.550 -0.000 0.000 0.341 427 Y C -1.303 174.597 175.900 0.000 0.000 1.076 427 Y CA -1.042 57.058 58.100 -0.001 0.000 1.029 427 Y CB 0.921 39.380 38.460 -0.002 0.000 1.308 427 Y HN -0.045 nan 8.280 nan 0.000 0.461 428 Q N 2.962 122.879 119.800 0.194 0.000 2.340 428 Q HA 0.506 4.846 4.340 -0.000 0.000 0.268 428 Q C -1.360 174.749 176.000 0.182 0.000 1.031 428 Q CA -0.835 55.039 55.803 0.118 0.000 0.804 428 Q CB 2.483 31.253 28.738 0.053 0.000 1.286 428 Q HN 0.586 nan 8.270 nan 0.000 0.448 429 L N 2.240 123.562 121.223 0.165 0.000 2.371 429 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 429 L C 0.522 177.471 176.870 0.132 0.000 1.124 429 L CA -0.049 54.879 54.840 0.147 0.000 0.816 429 L CB 0.592 42.725 42.059 0.123 0.000 1.129 429 L HN 0.643 nan 8.230 nan 0.000 0.448 430 E N 2.768 123.069 120.200 0.168 0.000 2.392 430 E HA 0.046 4.396 4.350 -0.000 0.000 0.264 430 E C 0.647 177.403 176.600 0.259 0.000 1.024 430 E CA -0.102 56.412 56.400 0.189 0.000 0.903 430 E CB 1.027 30.850 29.700 0.204 0.000 0.963 430 E HN 0.356 nan 8.360 nan 0.000 0.432 431 K N 1.043 121.540 120.400 0.162 0.000 2.305 431 K HA -0.013 4.307 4.320 -0.000 0.000 0.199 431 K C 0.295 176.990 176.600 0.159 0.000 1.047 431 K CA 0.623 57.008 56.287 0.163 0.000 0.976 431 K CB 0.340 32.890 32.500 0.083 0.000 0.765 431 K HN 0.308 nan 8.250 nan 0.000 0.474 432 E N -0.128 120.053 120.200 -0.031 0.000 2.343 432 E HA 0.282 4.632 4.350 -0.000 0.000 0.270 432 E C -2.831 173.259 176.600 -0.849 0.000 0.895 432 E CA -2.707 53.491 56.400 -0.337 0.000 0.767 432 E CB 1.795 31.392 29.700 -0.172 0.000 1.248 432 E HN -0.266 nan 8.360 nan 0.000 0.440 433 P HA 0.085 nan 4.420 nan 0.000 0.265 433 P C -0.563 176.513 177.300 -0.374 0.000 1.193 433 P CA 0.361 62.888 63.100 -0.955 0.000 0.765 433 P CB 0.252 31.642 31.700 -0.515 0.000 0.823 434 I N 2.892 123.344 120.570 -0.196 0.000 2.347 434 I HA 0.040 4.210 4.170 -0.000 0.000 0.294 434 I C 0.210 176.290 176.117 -0.061 0.000 1.090 434 I CA -0.477 60.772 61.300 -0.084 0.000 1.314 434 I CB 0.260 38.249 38.000 -0.019 0.000 1.423 434 I HN 0.027 nan 8.210 nan 0.000 0.503 435 V N 7.081 126.958 119.914 -0.061 0.000 2.479 435 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 435 V C 1.287 177.367 176.094 -0.022 0.000 1.031 435 V CA 1.096 63.371 62.300 -0.041 0.000 1.038 435 V CB 0.178 31.977 31.823 -0.040 0.000 0.981 435 V HN 1.157 nan 8.190 nan 0.000 0.478 436 G N 3.886 112.677 108.800 -0.014 0.000 2.308 436 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.221 436 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.221 436 G C 0.543 175.444 174.900 0.001 0.000 1.032 436 G CA 0.168 45.264 45.100 -0.006 0.000 0.623 436 G HN 1.442 nan 8.290 nan 0.000 0.506 437 A N 0.574 123.397 122.820 0.004 0.000 2.425 437 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 437 A C 0.493 178.094 177.584 0.029 0.000 1.077 437 A CA 0.880 52.930 52.037 0.021 0.000 0.781 437 A CB 0.260 19.276 19.000 0.026 0.000 1.020 437 A HN 0.715 nan 8.150 nan 0.000 0.494 438 E N 0.191 120.425 120.200 0.057 0.000 2.360 438 E HA 0.267 4.616 4.350 -0.000 0.000 0.269 438 E C -0.743 175.903 176.600 0.076 0.000 1.022 438 E CA 0.026 56.449 56.400 0.037 0.000 0.887 438 E CB 0.465 30.199 29.700 0.057 0.000 0.990 438 E HN 0.545 nan 8.360 nan 0.000 0.426 439 T N 5.117 119.641 114.554 -0.051 0.000 2.770 439 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 439 T C -0.856 173.708 174.700 -0.226 0.000 0.997 439 T CA -0.421 61.623 62.100 -0.093 0.000 0.949 439 T CB -0.019 68.749 68.868 -0.166 0.000 0.941 439 T HN 0.239 nan 8.240 nan 0.000 0.457 440 F N 3.119 122.900 119.950 -0.281 0.000 2.350 440 F HA 0.360 4.887 4.527 -0.000 0.000 0.365 440 F C 0.067 175.717 175.800 -0.250 0.000 1.122 440 F CA -1.280 56.574 58.000 -0.243 0.000 1.139 440 F CB 0.244 39.058 39.000 -0.309 0.000 1.220 440 F HN 0.532 nan 8.300 nan 0.000 0.499 441 Y N 2.827 123.179 120.300 0.088 0.000 2.436 441 Y HA 0.415 4.965 4.550 -0.000 0.000 0.343 441 Y C 0.230 176.205 175.900 0.125 0.000 1.008 441 Y CA -0.349 57.794 58.100 0.072 0.000 1.241 441 Y CB 0.596 39.067 38.460 0.019 0.000 1.153 441 Y HN 0.236 nan 8.280 nan 0.000 0.521 442 V N 3.992 124.033 119.914 0.213 0.000 2.581 442 V HA 0.506 4.626 4.120 -0.000 0.000 0.303 442 V C -0.644 175.530 176.094 0.134 0.000 1.041 442 V CA -0.393 62.023 62.300 0.193 0.000 0.907 442 V CB 2.087 33.998 31.823 0.148 0.000 0.994 442 V HN 0.767 nan 8.190 nan 0.000 0.442 443 D N 1.298 121.770 120.400 0.121 0.000 2.653 443 D HA 0.703 5.343 4.640 -0.000 0.000 0.258 443 D C -0.511 175.830 176.300 0.069 0.000 1.252 443 D CA 0.183 54.228 54.000 0.077 0.000 0.777 443 D CB 2.342 43.168 40.800 0.043 0.000 1.339 443 D HN 0.832 nan 8.370 nan 0.000 0.422 444 G N -0.743 108.090 108.800 0.054 0.000 2.672 444 G HA2 0.850 4.810 3.960 -0.000 0.000 0.292 444 G HA3 0.850 4.810 3.960 -0.000 0.000 0.292 444 G C -1.697 173.225 174.900 0.036 0.000 1.375 444 G CA -0.328 44.798 45.100 0.043 0.000 0.890 444 G HN 0.660 nan 8.290 nan 0.000 0.476 445 A N -0.840 121.997 122.820 0.027 0.000 2.513 445 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 445 A C -0.443 177.150 177.584 0.014 0.000 1.052 445 A CA 0.195 52.247 52.037 0.025 0.000 0.714 445 A CB 1.234 20.254 19.000 0.033 0.000 1.279 445 A HN 2.263 nan 8.150 nan 0.000 0.397 446 A N 1.965 124.789 122.820 0.007 0.000 2.423 446 A HA 0.847 5.167 4.320 -0.000 0.000 0.304 446 A C -0.622 176.962 177.584 0.001 0.000 1.104 446 A CA -0.761 51.277 52.037 0.001 0.000 0.757 446 A CB 1.264 20.259 19.000 -0.009 0.000 1.313 446 A HN 0.763 nan 8.150 nan 0.000 0.423 447 N N 0.186 118.886 118.700 -0.001 0.000 2.400 447 N HA 0.237 4.977 4.740 -0.000 0.000 0.288 447 N C 0.804 176.312 175.510 -0.004 0.000 1.024 447 N CA -0.445 52.604 53.050 -0.001 0.000 0.894 447 N CB 1.349 39.836 38.487 0.000 0.000 1.173 447 N HN 0.697 nan 8.380 nan 0.000 0.487 448 R N 1.588 122.086 120.500 -0.004 0.000 2.061 448 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 448 R C 1.475 177.772 176.300 -0.005 0.000 1.140 448 R CA 1.299 57.395 56.100 -0.006 0.000 0.940 448 R CB -0.167 30.130 30.300 -0.005 0.000 0.839 448 R HN 0.669 nan 8.270 nan 0.000 0.429 449 E N 0.899 121.097 120.200 -0.003 0.000 2.274 449 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 449 E C 1.413 178.012 176.600 -0.002 0.000 0.996 449 E CA 1.579 57.978 56.400 -0.003 0.000 0.840 449 E CB -0.187 29.512 29.700 -0.002 0.000 0.772 449 E HN 0.435 nan 8.360 nan 0.000 0.491 450 T N -1.035 113.518 114.554 -0.002 0.000 3.037 450 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 450 T C 0.851 175.550 174.700 -0.002 0.000 1.073 450 T CA 0.035 62.134 62.100 -0.002 0.000 1.091 450 T CB -0.024 68.843 68.868 -0.001 0.000 0.935 450 T HN 0.094 nan 8.240 nan 0.000 0.488 451 K N 0.924 121.322 120.400 -0.003 0.000 3.088 451 K HA -0.144 4.176 4.320 -0.000 0.000 0.273 451 K C -0.709 175.890 176.600 -0.003 0.000 1.111 451 K CA 0.332 56.617 56.287 -0.004 0.000 0.803 451 K CB -2.100 30.398 32.500 -0.005 0.000 1.226 451 K HN 0.479 nan 8.250 nan 0.000 0.485 452 L N 0.231 121.453 121.223 -0.001 0.000 2.309 452 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 452 L C 0.857 177.727 176.870 0.001 0.000 1.036 452 L CA -0.487 54.353 54.840 0.000 0.000 0.806 452 L CB 1.865 43.925 42.059 0.001 0.000 1.220 452 L HN 0.173 nan 8.230 nan 0.000 0.429 453 G N 1.936 110.738 108.800 0.003 0.000 2.727 453 G HA2 0.646 4.606 3.960 -0.000 0.000 0.289 453 G HA3 0.646 4.606 3.960 -0.000 0.000 0.289 453 G C -1.717 173.188 174.900 0.007 0.000 1.418 453 G CA -0.627 44.476 45.100 0.005 0.000 0.818 453 G HN 0.406 nan 8.290 nan 0.000 0.486 454 K N -0.466 119.940 120.400 0.010 0.000 2.427 454 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 454 K C -0.849 175.761 176.600 0.018 0.000 0.931 454 K CA -0.637 55.655 56.287 0.009 0.000 0.793 454 K CB 2.600 35.102 32.500 0.003 0.000 1.211 454 K HN 0.677 nan 8.250 nan 0.000 0.426 455 A N 1.734 124.567 122.820 0.022 0.000 2.303 455 A HA 0.846 5.166 4.320 -0.000 0.000 0.320 455 A C -0.351 177.246 177.584 0.022 0.000 1.192 455 A CA -0.471 51.590 52.037 0.039 0.000 0.821 455 A CB 1.340 20.376 19.000 0.061 0.000 1.188 455 A HN 0.783 nan 8.150 nan 0.000 0.492 456 G N 0.162 108.983 108.800 0.035 0.000 2.727 456 G HA2 0.728 4.688 3.960 -0.000 0.000 0.289 456 G HA3 0.728 4.688 3.960 -0.000 0.000 0.289 456 G C -1.293 173.668 174.900 0.102 0.000 1.418 456 G CA -0.345 44.746 45.100 -0.015 0.000 0.818 456 G HN 1.570 nan 8.290 nan 0.000 0.486 457 Y N -2.616 117.738 120.300 0.089 0.000 2.655 457 Y HA 0.834 5.384 4.550 -0.000 0.000 0.336 457 Y C -1.439 174.509 175.900 0.080 0.000 1.154 457 Y CA -2.008 56.166 58.100 0.124 0.000 1.055 457 Y CB 1.483 40.081 38.460 0.230 0.000 1.295 457 Y HN 0.610 nan 8.280 nan 0.000 0.465 458 V N 1.908 122.081 119.914 0.432 0.000 2.777 458 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 458 V C -0.449 175.750 176.094 0.175 0.000 1.112 458 V CA 0.018 62.466 62.300 0.246 0.000 0.917 458 V CB 2.121 34.018 31.823 0.124 0.000 1.018 458 V HN 1.217 nan 8.190 nan 0.000 0.426 459 T N 0.551 115.103 114.554 -0.004 0.000 2.949 459 T HA 0.363 4.713 4.350 -0.000 0.000 0.287 459 T C 0.632 175.311 174.700 -0.035 0.000 1.034 459 T CA -0.522 61.463 62.100 -0.192 0.000 1.018 459 T CB 1.517 69.990 68.868 -0.657 0.000 1.135 459 T HN 0.663 nan 8.240 nan 0.000 0.532 460 N N 0.249 118.933 118.700 -0.027 0.000 2.421 460 N HA 0.058 4.797 4.740 -0.000 0.000 0.201 460 N C 0.256 175.746 175.510 -0.033 0.000 1.198 460 N CA -0.325 52.736 53.050 0.019 0.000 0.838 460 N CB -0.031 38.498 38.487 0.071 0.000 1.011 460 N HN 0.501 nan 8.380 nan 0.000 0.463 461 K N -0.734 119.621 120.400 -0.075 0.000 2.501 461 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 461 K C 0.772 177.344 176.600 -0.047 0.000 1.067 461 K CA 0.202 56.453 56.287 -0.061 0.000 1.060 461 K CB 0.623 33.077 32.500 -0.076 0.000 0.873 461 K HN 0.255 nan 8.250 nan 0.000 0.540 462 G N 2.319 111.094 108.800 -0.042 0.000 2.179 462 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 462 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 462 G C 0.233 175.127 174.900 -0.011 0.000 0.977 462 G CA 0.452 45.539 45.100 -0.023 0.000 0.641 462 G HN 0.364 nan 8.290 nan 0.000 0.533 463 R N 0.635 121.121 120.500 -0.023 0.000 2.491 463 R HA 0.542 4.882 4.340 -0.000 0.000 0.283 463 R C -0.048 176.328 176.300 0.127 0.000 1.072 463 R CA 0.332 56.456 56.100 0.042 0.000 1.048 463 R CB 0.327 30.633 30.300 0.009 0.000 0.983 463 R HN 0.434 nan 8.270 nan 0.000 0.450 464 Q N 2.669 122.541 119.800 0.119 0.000 2.377 464 Q HA 0.371 4.711 4.340 -0.000 0.000 0.279 464 Q C -1.904 173.961 176.000 -0.226 0.000 1.049 464 Q CA -0.880 54.920 55.803 -0.004 0.000 0.825 464 Q CB 2.035 30.762 28.738 -0.019 0.000 1.401 464 Q HN 0.597 nan 8.270 nan 0.000 0.404 465 K N 1.692 121.807 120.400 -0.475 0.000 2.569 465 K HA 0.556 4.875 4.320 -0.000 0.000 0.259 465 K C -2.045 174.347 176.600 -0.346 0.000 0.932 465 K CA -0.536 55.446 56.287 -0.508 0.000 0.833 465 K CB 2.000 33.982 32.500 -0.863 0.000 1.340 465 K HN 0.392 nan 8.250 nan 0.000 0.429 466 V N 3.293 123.092 119.914 -0.192 0.000 2.638 466 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 466 V C -0.951 175.096 176.094 -0.078 0.000 1.052 466 V CA -0.886 61.347 62.300 -0.112 0.000 0.885 466 V CB 1.854 33.636 31.823 -0.069 0.000 0.999 466 V HN 0.510 nan 8.190 nan 0.000 0.424 467 V N 6.651 126.536 119.914 -0.048 0.000 2.483 467 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 467 V C -2.318 173.773 176.094 -0.004 0.000 1.027 467 V CA -1.678 60.610 62.300 -0.021 0.000 0.855 467 V CB 2.693 34.512 31.823 -0.006 0.000 0.995 467 V HN 0.764 nan 8.190 nan 0.000 0.424 468 P HA 0.419 nan 4.420 nan 0.000 0.279 468 P C -1.233 176.072 177.300 0.009 0.000 1.239 468 P CA -0.215 62.886 63.100 0.002 0.000 0.789 468 P CB 1.277 32.976 31.700 -0.001 0.000 0.933 469 L N 1.827 123.056 121.223 0.009 0.000 2.386 469 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 469 L C 0.289 177.163 176.870 0.007 0.000 0.993 469 L CA -0.434 54.413 54.840 0.011 0.000 0.819 469 L CB 2.362 44.429 42.059 0.015 0.000 1.294 469 L HN 0.243 nan 8.230 nan 0.000 0.414 470 T N 1.047 115.605 114.554 0.007 0.000 2.855 470 T HA 0.258 4.608 4.350 -0.000 0.000 0.281 470 T C 0.055 174.756 174.700 0.002 0.000 1.007 470 T CA -0.355 61.748 62.100 0.004 0.000 1.009 470 T CB 1.057 69.927 68.868 0.004 0.000 0.983 470 T HN 0.646 nan 8.240 nan 0.000 0.455 471 N N 1.557 120.257 118.700 0.000 0.000 2.641 471 N HA -0.175 4.565 4.740 -0.000 0.000 0.267 471 N C -0.625 174.882 175.510 -0.004 0.000 1.087 471 N CA 1.112 54.161 53.050 -0.002 0.000 0.731 471 N CB -0.719 37.767 38.487 -0.001 0.000 0.886 471 N HN 0.725 nan 8.380 nan 0.000 0.547 472 T N -0.809 113.742 114.554 -0.006 0.000 2.804 472 T HA 0.824 5.174 4.350 -0.000 0.000 0.290 472 T C -0.380 174.310 174.700 -0.018 0.000 1.099 472 T CA 0.246 62.340 62.100 -0.009 0.000 1.011 472 T CB 1.206 70.071 68.868 -0.004 0.000 1.291 472 T HN 0.416 nan 8.240 nan 0.000 0.523 473 T N -0.265 114.271 114.554 -0.029 0.000 2.916 473 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 473 T C 0.951 175.617 174.700 -0.056 0.000 1.064 473 T CA -0.769 61.304 62.100 -0.046 0.000 1.011 473 T CB 1.196 70.023 68.868 -0.069 0.000 1.152 473 T HN 0.568 nan 8.240 nan 0.000 0.510 474 N N 0.229 118.890 118.700 -0.064 0.000 2.061 474 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 474 N C 1.873 177.325 175.510 -0.096 0.000 1.030 474 N CA 1.522 54.536 53.050 -0.059 0.000 0.856 474 N CB -0.305 38.151 38.487 -0.052 0.000 1.023 474 N HN 0.580 nan 8.380 nan 0.000 0.424 475 Q N 0.565 120.243 119.800 -0.203 0.000 2.119 475 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 475 Q C 1.590 177.496 176.000 -0.157 0.000 0.972 475 Q CA 1.211 56.809 55.803 -0.342 0.000 0.847 475 Q CB 0.121 28.336 28.738 -0.871 0.000 0.903 475 Q HN 0.306 nan 8.270 nan 0.000 0.433 476 K N -0.618 119.722 120.400 -0.099 0.000 2.155 476 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 476 K C 2.134 178.737 176.600 0.003 0.000 1.052 476 K CA 1.517 57.788 56.287 -0.028 0.000 0.948 476 K CB -0.046 32.439 32.500 -0.024 0.000 0.728 476 K HN 0.413 nan 8.250 nan 0.000 0.448 477 T N -0.275 114.279 114.554 -0.000 0.000 2.777 477 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 477 T C 1.644 176.373 174.700 0.048 0.000 1.040 477 T CA 0.832 62.946 62.100 0.025 0.000 1.141 477 T CB -0.109 68.770 68.868 0.018 0.000 0.868 477 T HN 0.068 nan 8.240 nan 0.000 0.444 478 E N 1.120 121.346 120.200 0.044 0.000 2.110 478 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 478 E C 2.187 178.843 176.600 0.094 0.000 0.988 478 E CA 0.700 57.145 56.400 0.074 0.000 0.804 478 E CB -0.374 29.374 29.700 0.081 0.000 0.745 478 E HN 0.350 nan 8.360 nan 0.000 0.458 479 L N 1.297 122.573 121.223 0.088 0.000 2.109 479 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 479 L C 2.322 179.256 176.870 0.106 0.000 1.086 479 L CA 1.395 56.291 54.840 0.093 0.000 0.760 479 L CB -0.953 41.155 42.059 0.082 0.000 0.910 479 L HN 0.065 nan 8.230 nan 0.000 0.437 480 Q N -0.795 119.066 119.800 0.102 0.000 2.119 480 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 480 Q C 2.305 178.415 176.000 0.182 0.000 0.972 480 Q CA 1.533 57.427 55.803 0.152 0.000 0.847 480 Q CB -0.248 28.555 28.738 0.109 0.000 0.903 480 Q HN 0.495 nan 8.270 nan 0.000 0.433 481 A N 0.854 123.759 122.820 0.142 0.000 1.877 481 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 481 A C 2.141 179.824 177.584 0.164 0.000 1.186 481 A CA 1.200 53.334 52.037 0.160 0.000 0.620 481 A CB -0.676 18.407 19.000 0.139 0.000 0.822 481 A HN 0.315 nan 8.150 nan 0.000 0.443 482 I N -2.048 118.596 120.570 0.124 0.000 2.394 482 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 482 I C 2.410 178.570 176.117 0.072 0.000 1.136 482 I CA 1.285 62.626 61.300 0.069 0.000 1.425 482 I CB -0.277 37.755 38.000 0.054 0.000 1.079 482 I HN 0.520 nan 8.210 nan 0.000 0.425 483 Y N 1.203 121.498 120.300 -0.009 0.000 2.200 483 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 483 Y C 2.185 178.077 175.900 -0.013 0.000 1.137 483 Y CA 1.434 59.520 58.100 -0.022 0.000 1.163 483 Y CB -0.260 38.199 38.460 -0.001 0.000 0.988 483 Y HN -0.023 nan 8.280 nan 0.000 0.518 484 L N 0.304 121.526 121.223 -0.002 0.000 1.989 484 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 484 L C 2.782 179.634 176.870 -0.029 0.000 1.071 484 L CA 2.142 56.988 54.840 0.010 0.000 0.749 484 L CB -1.830 40.361 42.059 0.221 0.000 0.890 484 L HN 0.296 nan 8.230 nan 0.000 0.431 485 A N -0.829 121.942 122.820 -0.081 0.000 1.917 485 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 485 A C 2.353 179.475 177.584 -0.770 0.000 1.182 485 A CA 2.008 53.670 52.037 -0.625 0.000 0.633 485 A CB -0.912 17.804 19.000 -0.473 0.000 0.819 485 A HN 0.419 nan 8.150 nan 0.000 0.448 486 L N -1.203 119.758 121.223 -0.436 0.000 2.141 486 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 486 L C 2.875 179.545 176.870 -0.333 0.000 1.094 486 L CA 1.258 55.880 54.840 -0.364 0.000 0.763 486 L CB -0.397 41.534 42.059 -0.213 0.000 0.908 486 L HN 0.505 nan 8.230 nan 0.000 0.437 487 Q N -0.337 119.253 119.800 -0.351 0.000 2.083 487 Q HA -0.154 4.185 4.340 -0.000 0.000 0.198 487 Q C 0.725 176.615 176.000 -0.184 0.000 0.969 487 Q CA 1.142 56.771 55.803 -0.289 0.000 0.838 487 Q CB 0.160 28.681 28.738 -0.362 0.000 0.900 487 Q HN 0.419 nan 8.270 nan 0.000 0.436 488 D N 0.323 120.623 120.400 -0.167 0.000 2.336 488 D HA 0.035 4.674 4.640 -0.000 0.000 0.228 488 D C -0.261 176.012 176.300 -0.045 0.000 1.120 488 D CA 0.144 54.129 54.000 -0.025 0.000 0.839 488 D CB 0.279 41.203 40.800 0.207 0.000 0.932 488 D HN 0.086 nan 8.370 nan 0.000 0.509 489 S N -1.513 114.056 115.700 -0.218 0.000 2.600 489 S HA 0.755 5.225 4.470 -0.000 0.000 0.300 489 S C 0.644 175.186 174.600 -0.096 0.000 1.087 489 S CA -0.909 57.180 58.200 -0.186 0.000 0.965 489 S CB 2.253 65.087 63.200 -0.609 0.000 1.089 489 S HN 0.022 nan 8.310 nan 0.000 0.496 490 G N 0.113 108.900 108.800 -0.021 0.000 2.583 490 G HA2 0.372 4.332 3.960 -0.000 0.000 0.275 490 G HA3 0.372 4.332 3.960 -0.000 0.000 0.275 490 G C 0.591 175.467 174.900 -0.041 0.000 1.342 490 G CA -0.879 44.210 45.100 -0.018 0.000 1.030 490 G HN 0.765 nan 8.290 nan 0.000 0.520 491 L N -0.737 120.471 121.223 -0.025 0.000 2.456 491 L HA 0.101 4.441 4.340 -0.000 0.000 0.224 491 L C 0.857 177.714 176.870 -0.022 0.000 1.148 491 L CA 0.941 55.765 54.840 -0.026 0.000 0.825 491 L CB -0.260 41.791 42.059 -0.014 0.000 0.937 491 L HN 0.435 nan 8.230 nan 0.000 0.450 492 E N 0.072 120.264 120.200 -0.014 0.000 2.218 492 E HA 0.510 4.859 4.350 -0.000 0.000 0.263 492 E C -1.216 175.385 176.600 0.002 0.000 0.879 492 E CA -0.418 55.981 56.400 -0.003 0.000 0.762 492 E CB 2.510 32.215 29.700 0.007 0.000 1.166 492 E HN -0.101 nan 8.360 nan 0.000 0.415 493 V N 0.314 120.227 119.914 -0.002 0.000 2.888 493 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 493 V C -0.762 175.362 176.094 0.049 0.000 1.114 493 V CA -1.217 61.087 62.300 0.006 0.000 0.940 493 V CB 2.094 33.847 31.823 -0.116 0.000 1.021 493 V HN 0.525 nan 8.190 nan 0.000 0.426 494 N N 2.870 121.623 118.700 0.089 0.000 2.399 494 N HA 0.761 5.501 4.740 -0.000 0.000 0.295 494 N C -1.111 174.423 175.510 0.041 0.000 1.048 494 N CA -0.245 52.877 53.050 0.119 0.000 0.886 494 N CB 2.584 41.145 38.487 0.124 0.000 1.185 494 N HN 0.747 nan 8.380 nan 0.000 0.487 495 I N 1.270 121.825 120.570 -0.026 0.000 2.499 495 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 495 I C -0.689 175.354 176.117 -0.123 0.000 1.048 495 I CA -0.910 60.343 61.300 -0.079 0.000 1.062 495 I CB 2.368 40.313 38.000 -0.092 0.000 1.238 495 I HN -0.009 nan 8.210 nan 0.000 0.426 496 V N 5.024 124.847 119.914 -0.153 0.000 2.409 496 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 496 V C -0.015 176.065 176.094 -0.023 0.000 1.020 496 V CA -0.293 61.938 62.300 -0.116 0.000 0.848 496 V CB 1.857 33.567 31.823 -0.189 0.000 0.990 496 V HN 0.825 nan 8.190 nan 0.000 0.430 497 T N 1.657 116.206 114.554 -0.009 0.000 2.942 497 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 497 T C 0.117 174.761 174.700 -0.092 0.000 1.044 497 T CA -0.546 61.571 62.100 0.029 0.000 1.023 497 T CB 1.811 70.752 68.868 0.123 0.000 1.123 497 T HN 0.783 nan 8.240 nan 0.000 0.512 498 D N -1.164 119.204 120.400 -0.053 0.000 2.424 498 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 498 D C 0.141 176.625 176.300 0.307 0.000 1.150 498 D CA -0.378 53.535 54.000 -0.146 0.000 0.831 498 D CB 0.175 40.891 40.800 -0.141 0.000 0.981 498 D HN 0.310 nan 8.370 nan 0.000 0.500 499 S N 0.377 116.312 115.700 0.392 0.000 2.461 499 S HA 0.123 4.593 4.470 -0.000 0.000 0.322 499 S C 1.009 175.832 174.600 0.371 0.000 1.063 499 S CA -0.555 57.867 58.200 0.370 0.000 1.120 499 S CB 0.934 64.274 63.200 0.234 0.000 0.968 499 S HN 0.006 nan 8.310 nan 0.000 0.467 500 Q N 3.175 123.129 119.800 0.257 0.000 2.124 500 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 500 Q C 1.185 177.217 176.000 0.053 0.000 0.977 500 Q CA 1.614 57.396 55.803 -0.035 0.000 0.850 500 Q CB -0.413 28.229 28.738 -0.159 0.000 0.901 500 Q HN 0.967 nan 8.270 nan 0.000 0.429 501 Y N 1.070 121.378 120.300 0.014 0.000 2.081 501 Y HA -0.325 4.225 4.550 -0.000 0.000 0.280 501 Y C 2.276 178.187 175.900 0.018 0.000 1.163 501 Y CA 2.142 60.249 58.100 0.013 0.000 1.135 501 Y CB -0.269 38.209 38.460 0.030 0.000 0.970 501 Y HN 0.139 nan 8.280 nan 0.000 0.498 502 A N -0.412 122.573 122.820 0.275 0.000 1.930 502 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 502 A C 2.151 179.778 177.584 0.071 0.000 1.175 502 A CA 1.555 53.696 52.037 0.174 0.000 0.627 502 A CB -1.156 17.954 19.000 0.183 0.000 0.815 502 A HN 0.558 nan 8.150 nan 0.000 0.443 503 L N 0.146 121.411 121.223 0.070 0.000 2.012 503 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 503 L C 2.438 179.294 176.870 -0.023 0.000 1.073 503 L CA 2.277 57.133 54.840 0.027 0.000 0.748 503 L CB -0.970 41.099 42.059 0.017 0.000 0.891 503 L HN 0.324 nan 8.230 nan 0.000 0.431 504 G N -0.171 108.590 108.800 -0.066 0.000 2.480 504 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 504 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 504 G C 1.602 176.454 174.900 -0.081 0.000 1.200 504 G CA 1.349 46.392 45.100 -0.096 0.000 0.782 504 G HN 0.475 nan 8.290 nan 0.000 0.554 505 I N 0.627 121.136 120.570 -0.102 0.000 2.091 505 I HA -0.235 3.935 4.170 -0.000 0.000 0.239 505 I C 2.748 178.872 176.117 0.012 0.000 1.061 505 I CA 1.272 62.532 61.300 -0.067 0.000 1.317 505 I CB -0.306 37.651 38.000 -0.070 0.000 1.031 505 I HN 0.156 nan 8.210 nan 0.000 0.401 506 I N -0.031 120.560 120.570 0.035 0.000 2.226 506 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 506 I C 2.599 178.808 176.117 0.152 0.000 1.100 506 I CA 1.414 62.774 61.300 0.100 0.000 1.374 506 I CB -0.437 37.584 38.000 0.035 0.000 1.057 506 I HN 0.309 nan 8.210 nan 0.000 0.413 507 Q N 0.469 120.308 119.800 0.065 0.000 2.167 507 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 507 Q C 2.410 178.418 176.000 0.014 0.000 0.970 507 Q CA 1.391 57.220 55.803 0.045 0.000 0.855 507 Q CB -0.190 28.549 28.738 0.003 0.000 0.911 507 Q HN 0.583 nan 8.270 nan 0.000 0.438 508 A N 0.799 123.618 122.820 -0.002 0.000 2.067 508 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 508 A C 0.434 177.988 177.584 -0.050 0.000 1.158 508 A CA 0.504 52.522 52.037 -0.031 0.000 0.661 508 A CB -0.196 18.780 19.000 -0.040 0.000 0.801 508 A HN 0.456 nan 8.150 nan 0.000 0.452 509 Q N -0.800 118.987 119.800 -0.022 0.000 2.448 509 Q HA -0.129 4.211 4.340 -0.000 0.000 0.356 509 Q C -2.200 173.722 176.000 -0.130 0.000 1.430 509 Q CA 0.339 56.042 55.803 -0.166 0.000 1.011 509 Q CB -1.761 26.689 28.738 -0.480 0.000 1.203 509 Q HN 0.633 nan 8.270 nan 0.000 0.351 510 P HA 0.115 nan 4.420 nan 0.000 0.275 510 P C 0.075 177.370 177.300 -0.009 0.000 1.266 510 P CA -0.246 62.843 63.100 -0.018 0.000 0.793 510 P CB 0.799 32.502 31.700 0.006 0.000 1.074 511 D N -0.581 119.812 120.400 -0.012 0.000 2.165 511 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 511 D C 0.277 176.589 176.300 0.020 0.000 0.983 511 D CA 1.648 55.648 54.000 -0.000 0.000 0.881 511 D CB -0.096 40.697 40.800 -0.011 0.000 1.028 511 D HN 0.438 nan 8.370 nan 0.000 0.457 512 K N -1.041 119.364 120.400 0.010 0.000 2.426 512 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 512 K C -0.706 175.897 176.600 0.004 0.000 0.941 512 K CA -0.837 55.456 56.287 0.010 0.000 0.808 512 K CB 2.314 34.818 32.500 0.006 0.000 1.265 512 K HN -0.074 nan 8.250 nan 0.000 0.432 513 S N 0.428 116.130 115.700 0.003 0.000 2.664 513 S HA 0.289 4.759 4.470 -0.000 0.000 0.304 513 S C -0.166 174.432 174.600 -0.004 0.000 1.099 513 S CA -0.657 57.542 58.200 -0.001 0.000 1.003 513 S CB 0.960 64.160 63.200 -0.001 0.000 1.092 513 S HN 0.621 nan 8.310 nan 0.000 0.525 514 E N 1.320 121.518 120.200 -0.003 0.000 2.403 514 E HA 0.156 4.506 4.350 -0.000 0.000 0.187 514 E C -0.285 176.314 176.600 -0.001 0.000 1.073 514 E CA 0.111 56.510 56.400 -0.002 0.000 0.888 514 E CB 0.244 29.945 29.700 0.000 0.000 1.035 514 E HN 0.339 nan 8.360 nan 0.000 0.471 515 S N 0.253 115.950 115.700 -0.004 0.000 2.478 515 S HA 0.159 4.629 4.470 -0.000 0.000 0.312 515 S C 0.915 175.498 174.600 -0.029 0.000 1.094 515 S CA -0.604 57.591 58.200 -0.009 0.000 1.081 515 S CB 1.710 64.912 63.200 0.004 0.000 1.007 515 S HN 0.111 nan 8.310 nan 0.000 0.475 516 E N 3.073 123.250 120.200 -0.038 0.000 2.058 516 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 516 E C 1.719 178.253 176.600 -0.110 0.000 0.997 516 E CA 1.270 57.635 56.400 -0.059 0.000 0.801 516 E CB -0.083 29.586 29.700 -0.052 0.000 0.746 516 E HN 0.686 nan 8.360 nan 0.000 0.450 517 L N 0.421 121.569 121.223 -0.124 0.000 2.042 517 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 517 L C 2.232 178.986 176.870 -0.193 0.000 1.076 517 L CA 1.483 56.198 54.840 -0.209 0.000 0.749 517 L CB -0.547 41.428 42.059 -0.140 0.000 0.893 517 L HN 0.057 nan 8.230 nan 0.000 0.432 518 V N 0.184 120.044 119.914 -0.090 0.000 2.358 518 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 518 V C 2.399 178.464 176.094 -0.047 0.000 1.047 518 V CA 1.755 64.026 62.300 -0.049 0.000 1.035 518 V CB -0.954 30.865 31.823 -0.008 0.000 0.658 518 V HN 0.513 nan 8.190 nan 0.000 0.452 519 N N 0.254 118.925 118.700 -0.049 0.000 2.104 519 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 519 N C 1.943 177.429 175.510 -0.040 0.000 1.024 519 N CA 1.517 54.550 53.050 -0.029 0.000 0.853 519 N CB -0.306 38.166 38.487 -0.025 0.000 1.008 519 N HN 0.601 nan 8.380 nan 0.000 0.424 520 Q N 0.319 120.052 119.800 -0.111 0.000 2.124 520 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 520 Q C 2.139 178.135 176.000 -0.007 0.000 0.977 520 Q CA 0.843 56.572 55.803 -0.122 0.000 0.850 520 Q CB -0.036 28.435 28.738 -0.446 0.000 0.901 520 Q HN 0.417 nan 8.270 nan 0.000 0.429 521 I N 0.263 120.796 120.570 -0.062 0.000 2.202 521 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 521 I C 2.084 178.180 176.117 -0.034 0.000 1.091 521 I CA 1.036 62.353 61.300 0.029 0.000 1.368 521 I CB -0.214 37.784 38.000 -0.003 0.000 1.058 521 I HN 0.182 nan 8.210 nan 0.000 0.410 522 I N 0.529 121.084 120.570 -0.025 0.000 2.264 522 I HA -0.312 3.857 4.170 -0.000 0.000 0.248 522 I C 2.574 178.697 176.117 0.009 0.000 1.111 522 I CA 1.453 62.755 61.300 0.004 0.000 1.382 522 I CB -0.448 37.620 38.000 0.112 0.000 1.060 522 I HN 0.307 nan 8.210 nan 0.000 0.418 523 E N 0.598 120.813 120.200 0.026 0.000 2.038 523 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 523 E C 2.287 178.897 176.600 0.018 0.000 1.000 523 E CA 1.296 57.718 56.400 0.037 0.000 0.803 523 E CB 0.081 29.812 29.700 0.052 0.000 0.750 523 E HN 0.425 nan 8.360 nan 0.000 0.448 524 Q N 0.124 119.936 119.800 0.021 0.000 2.084 524 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 524 Q C 2.459 178.408 176.000 -0.086 0.000 0.978 524 Q CA 0.974 56.764 55.803 -0.021 0.000 0.844 524 Q CB -0.267 28.466 28.738 -0.008 0.000 0.898 524 Q HN 0.397 nan 8.270 nan 0.000 0.426 525 L N 0.090 121.217 121.223 -0.161 0.000 2.131 525 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 525 L C 2.271 179.056 176.870 -0.141 0.000 1.092 525 L CA 0.709 55.375 54.840 -0.290 0.000 0.759 525 L CB -0.306 41.302 42.059 -0.751 0.000 0.903 525 L HN 0.166 nan 8.230 nan 0.000 0.435 526 I N -0.641 119.912 120.570 -0.028 0.000 2.439 526 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 526 I C 2.277 178.411 176.117 0.028 0.000 1.139 526 I CA 1.058 62.398 61.300 0.066 0.000 1.438 526 I CB -0.219 37.839 38.000 0.096 0.000 1.085 526 I HN 0.147 nan 8.210 nan 0.000 0.427 527 K N 0.769 121.169 120.400 -0.001 0.000 2.283 527 K HA -0.055 4.264 4.320 -0.000 0.000 0.202 527 K C 0.498 177.088 176.600 -0.016 0.000 1.048 527 K CA 0.658 56.940 56.287 -0.008 0.000 0.948 527 K CB 0.049 32.538 32.500 -0.017 0.000 0.742 527 K HN 0.108 nan 8.250 nan 0.000 0.458 528 K N 1.209 121.590 120.400 -0.030 0.000 2.295 528 K HA 0.026 4.346 4.320 -0.000 0.000 0.270 528 K C 0.729 177.326 176.600 -0.005 0.000 1.011 528 K CA 0.400 56.667 56.287 -0.033 0.000 0.953 528 K CB 0.931 33.394 32.500 -0.061 0.000 0.956 528 K HN 0.124 nan 8.250 nan 0.000 0.477 529 E N 1.284 121.482 120.200 -0.003 0.000 2.140 529 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 529 E C -0.216 176.395 176.600 0.018 0.000 0.973 529 E CA 0.875 57.281 56.400 0.010 0.000 0.829 529 E CB 0.413 30.116 29.700 0.006 0.000 0.781 529 E HN 0.298 nan 8.360 nan 0.000 0.466 530 K N 0.709 121.117 120.400 0.014 0.000 2.513 530 K HA 0.427 4.746 4.320 -0.000 0.000 0.251 530 K C -1.821 174.794 176.600 0.025 0.000 0.939 530 K CA -0.421 55.883 56.287 0.028 0.000 0.793 530 K CB 3.262 35.778 32.500 0.026 0.000 1.241 530 K HN -0.140 nan 8.250 nan 0.000 0.431 531 V N 4.549 124.491 119.914 0.046 0.000 2.612 531 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 531 V C -2.069 174.089 176.094 0.107 0.000 1.059 531 V CA -0.569 61.752 62.300 0.036 0.000 0.886 531 V CB 1.365 33.163 31.823 -0.040 0.000 1.007 531 V HN 0.758 nan 8.190 nan 0.000 0.426 532 Y N 6.951 127.238 120.300 -0.021 0.000 2.334 532 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 532 Y C -0.953 174.940 175.900 -0.011 0.000 0.960 532 Y CA -0.841 57.256 58.100 -0.006 0.000 1.164 532 Y CB 1.588 40.045 38.460 -0.005 0.000 1.155 532 Y HN 0.690 nan 8.280 nan 0.000 0.478 533 L N 6.630 127.549 121.223 -0.507 0.000 2.287 533 L HA 0.822 5.162 4.340 -0.000 0.000 0.287 533 L C -0.869 175.624 176.870 -0.628 0.000 1.022 533 L CA -0.539 54.048 54.840 -0.421 0.000 0.814 533 L CB 0.762 42.709 42.059 -0.186 0.000 1.217 533 L HN 0.873 nan 8.230 nan 0.000 0.420 534 A N 4.640 127.178 122.820 -0.469 0.000 2.374 534 A HA 0.531 4.850 4.320 -0.000 0.000 0.317 534 A C -1.810 175.783 177.584 0.016 0.000 1.094 534 A CA -0.531 51.352 52.037 -0.255 0.000 0.765 534 A CB 1.287 20.194 19.000 -0.154 0.000 1.268 534 A HN 0.797 nan 8.150 nan 0.000 0.438 535 W N 2.021 123.282 121.300 -0.065 0.000 2.570 535 W HA 0.640 5.300 4.660 -0.000 0.000 0.337 535 W C -1.350 175.184 176.519 0.025 0.000 1.067 535 W CA -0.345 56.993 57.345 -0.012 0.000 1.229 535 W CB 1.520 30.977 29.460 -0.005 0.000 1.355 535 W HN 0.540 nan 8.180 nan 0.000 0.555 536 V N 6.485 125.768 119.914 -1.052 0.000 2.841 536 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 536 V C -2.171 172.958 176.094 -1.609 0.000 1.090 536 V CA -2.286 59.420 62.300 -0.989 0.000 0.930 536 V CB 2.586 34.177 31.823 -0.387 0.000 1.014 536 V HN 0.423 nan 8.190 nan 0.000 0.425 537 P HA 0.318 nan 4.420 nan 0.000 0.276 537 P C -0.674 176.437 177.300 -0.316 0.000 1.230 537 P CA -0.052 62.660 63.100 -0.646 0.000 0.776 537 P CB 0.699 32.268 31.700 -0.218 0.000 0.888 538 A N 3.565 126.296 122.820 -0.148 0.000 2.462 538 A HA 0.117 4.437 4.320 -0.000 0.000 0.243 538 A C 0.350 177.942 177.584 0.013 0.000 1.076 538 A CA 0.021 52.002 52.037 -0.093 0.000 0.773 538 A CB -0.852 18.180 19.000 0.054 0.000 1.010 538 A HN 0.790 nan 8.150 nan 0.000 0.493 539 H N 0.331 119.375 119.070 -0.043 0.000 2.672 539 H HA -0.119 4.437 4.556 -0.000 0.000 0.325 539 H C -0.147 175.163 175.328 -0.029 0.000 1.158 539 H CA 1.246 57.276 56.048 -0.029 0.000 1.134 539 H CB -0.868 28.887 29.762 -0.011 0.000 1.553 539 H HN 0.694 nan 8.280 nan 0.000 0.419 540 K N -0.317 120.085 120.400 0.003 0.000 2.533 540 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 540 K C 1.128 177.713 176.600 -0.025 0.000 1.096 540 K CA 0.624 56.909 56.287 -0.003 0.000 1.056 540 K CB 0.979 33.466 32.500 -0.022 0.000 0.890 540 K HN 0.569 nan 8.250 nan 0.000 0.552 541 G N 1.485 110.261 108.800 -0.040 0.000 2.225 541 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 541 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 541 G C -0.293 174.565 174.900 -0.070 0.000 1.060 541 G CA -0.075 44.995 45.100 -0.049 0.000 0.833 541 G HN 0.175 nan 8.290 nan 0.000 0.498 542 I N 1.238 121.751 120.570 -0.096 0.000 2.352 542 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 542 I C 1.978 177.990 176.117 -0.175 0.000 1.036 542 I CA 0.899 62.134 61.300 -0.109 0.000 1.336 542 I CB 1.054 38.999 38.000 -0.091 0.000 1.407 542 I HN 0.158 nan 8.210 nan 0.000 0.497 543 G N 4.820 113.503 108.800 -0.194 0.000 2.719 543 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 543 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 543 G C 1.523 176.188 174.900 -0.391 0.000 1.234 543 G CA 1.157 46.105 45.100 -0.254 0.000 0.788 543 G HN 0.822 nan 8.290 nan 0.000 0.619 544 G N 0.191 108.518 108.800 -0.788 0.000 2.408 544 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 544 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 544 G C 1.661 176.286 174.900 -0.458 0.000 1.150 544 G CA 1.153 45.619 45.100 -1.057 0.000 0.776 544 G HN 0.553 nan 8.290 nan 0.000 0.542 545 N N 0.333 118.854 118.700 -0.298 0.000 2.120 545 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 545 N C 1.941 177.357 175.510 -0.156 0.000 1.024 545 N CA 1.092 54.073 53.050 -0.115 0.000 0.852 545 N CB -0.061 38.357 38.487 -0.114 0.000 1.003 545 N HN 0.190 nan 8.380 nan 0.000 0.424 546 E N 0.920 121.011 120.200 -0.182 0.000 2.107 546 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 546 E C 2.014 178.545 176.600 -0.114 0.000 0.982 546 E CA 0.672 56.976 56.400 -0.159 0.000 0.809 546 E CB -0.185 29.437 29.700 -0.129 0.000 0.756 546 E HN 0.541 nan 8.360 nan 0.000 0.459 547 Q N 0.290 120.016 119.800 -0.122 0.000 2.061 547 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 547 Q C 2.302 178.271 176.000 -0.052 0.000 0.984 547 Q CA 1.442 57.193 55.803 -0.088 0.000 0.846 547 Q CB -0.187 28.486 28.738 -0.109 0.000 0.902 547 Q HN 0.106 nan 8.270 nan 0.000 0.421 548 V N 0.734 120.625 119.914 -0.037 0.000 2.667 548 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 548 V C 1.527 177.616 176.094 -0.009 0.000 1.065 548 V CA 2.114 64.417 62.300 0.006 0.000 1.083 548 V CB -0.162 31.704 31.823 0.072 0.000 0.692 548 V HN 0.377 nan 8.190 nan 0.000 0.468 549 D N -0.345 120.028 120.400 -0.044 0.000 2.097 549 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 549 D C 2.239 178.532 176.300 -0.012 0.000 0.984 549 D CA 1.365 55.335 54.000 -0.050 0.000 0.826 549 D CB -0.067 40.643 40.800 -0.150 0.000 0.973 549 D HN 0.336 nan 8.370 nan 0.000 0.460 550 K N -0.336 120.053 120.400 -0.017 0.000 2.097 550 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 550 K C 2.084 178.682 176.600 -0.003 0.000 1.049 550 K CA 0.494 56.781 56.287 -0.001 0.000 0.933 550 K CB -0.167 32.328 32.500 -0.009 0.000 0.717 550 K HN 0.220 nan 8.250 nan 0.000 0.442 551 L N 0.333 121.550 121.223 -0.010 0.000 2.056 551 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 551 L C 2.244 179.110 176.870 -0.007 0.000 1.078 551 L CA 1.220 56.053 54.840 -0.012 0.000 0.749 551 L CB -0.420 41.628 42.059 -0.018 0.000 0.901 551 L HN -0.098 nan 8.230 nan 0.000 0.433 552 V N -1.364 118.550 119.914 0.000 0.000 2.725 552 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 552 V C 2.107 178.209 176.094 0.013 0.000 1.058 552 V CA 1.295 63.599 62.300 0.007 0.000 1.080 552 V CB 0.100 31.932 31.823 0.015 0.000 0.713 552 V HN 0.640 nan 8.190 nan 0.000 0.465 553 S N 0.287 115.999 115.700 0.020 0.000 2.575 553 S HA 0.328 4.798 4.470 -0.000 0.000 0.215 553 S C 0.950 175.562 174.600 0.019 0.000 0.966 553 S CA 0.313 58.530 58.200 0.028 0.000 0.911 553 S CB -0.030 63.201 63.200 0.052 0.000 0.780 553 S HN 0.441 nan 8.310 nan 0.000 0.514 554 A N 1.042 123.869 122.820 0.011 0.000 2.444 554 A HA 0.577 4.896 4.320 -0.000 0.000 0.287 554 A C 1.513 179.099 177.584 0.004 0.000 1.195 554 A CA 0.149 52.189 52.037 0.006 0.000 0.858 554 A CB -1.153 17.847 19.000 0.000 0.000 1.117 554 A HN 1.423 nan 8.150 nan 0.000 0.521 555 G N 2.030 110.832 108.800 0.004 0.000 2.284 555 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.230 555 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.230 555 G C 0.356 175.259 174.900 0.004 0.000 1.021 555 G CA 0.160 45.262 45.100 0.002 0.000 0.619 555 G HN 0.640 nan 8.290 nan 0.000 0.510 556 I N 0.000 120.574 120.570 0.006 0.000 2.984 556 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 556 I CA 0.000 61.304 61.300 0.007 0.000 1.566 556 I CB 0.000 38.006 38.000 0.010 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494