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 3lug_1_A DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGMPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPMFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGMATQCVQM KNVQRTTPQT LSNLCLKINV KLG 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 440 K HA 0.000 nan 4.320 nan 0.000 0.191 440 K C 0.000 176.573 176.600 -0.045 0.000 0.988 440 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 440 K CB 0.000 32.504 32.500 0.006 0.000 1.064 441 Q N 0.739 120.481 119.800 -0.096 0.000 2.340 441 Q HA 0.204 4.537 4.340 -0.012 0.000 0.249 441 Q C -0.712 175.105 176.000 -0.305 0.000 0.957 441 Q CA -0.299 55.424 55.803 -0.133 0.000 0.882 441 Q CB 0.497 29.170 28.738 -0.110 0.000 1.235 441 Q HN 0.380 nan 8.270 nan 0.000 0.439 442 F N 2.140 121.920 119.950 -0.283 0.000 2.495 442 F HA 0.055 4.574 4.527 -0.013 0.000 0.365 442 F C -0.260 175.348 175.800 -0.321 0.000 1.090 442 F CA 0.035 57.876 58.000 -0.264 0.000 1.235 442 F CB 0.424 39.352 39.000 -0.121 0.000 1.119 442 F HN 0.482 nan 8.300 nan 0.000 0.562 443 H N 2.668 121.387 119.070 -0.584 0.000 2.489 443 H HA 0.347 4.896 4.556 -0.012 0.000 0.322 443 H C 0.314 175.344 175.328 -0.497 0.000 1.091 443 H CA -0.477 55.339 56.048 -0.386 0.000 1.291 443 H CB 1.023 30.614 29.762 -0.286 0.000 1.436 443 H HN 0.662 nan 8.280 nan 0.000 0.480 444 T N -0.180 114.361 114.554 -0.022 0.000 2.862 444 T HA 0.457 4.799 4.350 -0.012 0.000 0.276 444 T C 1.373 176.076 174.700 0.005 0.000 0.974 444 T CA -0.193 61.936 62.100 0.048 0.000 0.966 444 T CB 1.210 70.158 68.868 0.133 0.000 1.072 444 T HN 0.886 nan 8.240 nan 0.000 0.538 445 G N 0.256 109.069 108.800 0.022 0.000 2.176 445 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.253 445 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.253 445 G C 0.096 174.985 174.900 -0.019 0.000 0.979 445 G CA 0.019 45.121 45.100 0.004 0.000 0.641 445 G HN 0.913 nan 8.290 nan 0.000 0.530 446 I N 1.419 121.964 120.570 -0.041 0.000 2.416 446 I HA 0.371 4.533 4.170 -0.012 0.000 0.288 446 I C 0.156 176.253 176.117 -0.033 0.000 1.051 446 I CA 0.100 61.367 61.300 -0.055 0.000 1.375 446 I CB 0.916 38.856 38.000 -0.099 0.000 1.407 446 I HN 0.129 nan 8.210 nan 0.000 0.516 447 E N 7.061 127.245 120.200 -0.027 0.000 2.244 447 E HA 0.357 4.700 4.350 -0.012 0.000 0.260 447 E C -1.072 175.516 176.600 -0.019 0.000 0.884 447 E CA -0.712 55.678 56.400 -0.017 0.000 0.777 447 E CB 2.089 31.789 29.700 0.001 0.000 1.197 447 E HN 0.356 nan 8.360 nan 0.000 0.416 448 I N 3.882 124.426 120.570 -0.043 0.000 2.256 448 I HA 0.085 4.248 4.170 -0.012 0.000 0.294 448 I C 1.151 177.308 176.117 0.066 0.000 1.127 448 I CA 0.246 61.524 61.300 -0.036 0.000 1.247 448 I CB 0.347 38.235 38.000 -0.187 0.000 1.460 448 I HN 0.594 nan 8.210 nan 0.000 0.511 449 K N 4.649 125.115 120.400 0.109 0.000 2.202 449 K HA 0.145 4.458 4.320 -0.012 0.000 0.201 449 K C 0.104 176.832 176.600 0.214 0.000 1.051 449 K CA 0.756 57.134 56.287 0.151 0.000 0.977 449 K CB 0.646 33.196 32.500 0.084 0.000 0.792 449 K HN 0.355 nan 8.250 nan 0.000 0.469 450 V N 3.829 123.853 119.914 0.184 0.000 2.334 450 V HA 0.366 4.479 4.120 -0.012 0.000 0.281 450 V C -0.736 175.482 176.094 0.207 0.000 1.016 450 V CA -0.815 61.562 62.300 0.128 0.000 0.832 450 V CB 0.572 32.435 31.823 0.065 0.000 0.999 450 V HN 0.350 nan 8.190 nan 0.000 0.439 451 W N 3.556 124.809 121.300 -0.078 0.000 3.137 451 W HA 0.915 5.564 4.660 -0.019 0.000 0.324 451 W C -1.166 175.298 176.519 -0.092 0.000 1.253 451 W CA -1.311 55.986 57.345 -0.081 0.000 1.183 451 W CB 1.711 31.144 29.460 -0.045 0.000 1.424 451 W HN 0.635 nan 8.180 nan 0.000 0.566 452 A N 2.332 125.142 122.820 -0.017 0.000 2.413 452 A HA 0.870 5.183 4.320 -0.012 0.000 0.307 452 A C -1.511 176.116 177.584 0.071 0.000 1.087 452 A CA -0.999 50.959 52.037 -0.132 0.000 0.750 452 A CB 1.773 20.680 19.000 -0.154 0.000 1.296 452 A HN 0.587 nan 8.150 nan 0.000 0.423 453 I N 1.083 121.693 120.570 0.066 0.000 2.404 453 I HA 0.557 4.720 4.170 -0.012 0.000 0.293 453 I C 0.273 176.517 176.117 0.212 0.000 0.992 453 I CA -0.467 60.928 61.300 0.158 0.000 1.149 453 I CB 2.016 40.058 38.000 0.070 0.000 1.315 453 I HN 0.708 nan 8.210 nan 0.000 0.446 454 A N 5.527 128.488 122.820 0.235 0.000 2.323 454 A HA 0.415 4.728 4.320 -0.012 0.000 0.305 454 A C -0.770 176.897 177.584 0.139 0.000 1.275 454 A CA -0.371 51.806 52.037 0.232 0.000 0.804 454 A CB 0.922 20.202 19.000 0.466 0.000 1.152 454 A HN 0.813 nan 8.150 nan 0.000 0.487 455 C N 3.679 122.918 119.300 -0.101 0.000 2.225 455 C HA 0.588 5.041 4.460 -0.012 0.000 0.328 455 C C 0.547 175.501 174.990 -0.060 0.000 1.187 455 C CA -0.405 58.572 59.018 -0.069 0.000 1.665 455 C CB -1.811 25.750 27.740 -0.298 0.000 2.253 455 C HN 0.813 nan 8.230 nan 0.000 0.497 456 F N 3.582 123.595 119.950 0.106 0.000 2.765 456 F HA 0.281 4.801 4.527 -0.012 0.000 0.302 456 F C 1.694 177.560 175.800 0.109 0.000 1.111 456 F CA 0.333 58.400 58.000 0.112 0.000 1.359 456 F CB -0.153 38.899 39.000 0.086 0.000 1.097 456 F HN 0.720 nan 8.300 nan 0.000 0.577 457 A N 0.935 123.895 122.820 0.235 0.000 2.371 457 A HA 0.437 4.750 4.320 -0.012 0.000 0.257 457 A C -2.298 175.392 177.584 0.176 0.000 1.089 457 A CA -1.459 50.678 52.037 0.166 0.000 0.794 457 A CB -0.281 18.788 19.000 0.114 0.000 1.029 457 A HN -0.093 nan 8.150 nan 0.000 0.488 458 P HA 0.064 nan 4.420 nan 0.000 0.268 458 P C 0.538 177.810 177.300 -0.046 0.000 1.205 458 P CA -0.111 62.995 63.100 0.010 0.000 0.771 458 P CB 0.582 32.278 31.700 -0.008 0.000 0.858 459 Q N 3.699 123.309 119.800 -0.317 0.000 2.096 459 Q HA -0.241 4.091 4.340 -0.012 0.000 0.204 459 Q C 1.875 177.779 176.000 -0.160 0.000 0.982 459 Q CA 1.605 57.091 55.803 -0.528 0.000 0.850 459 Q CB -0.086 28.016 28.738 -1.060 0.000 0.901 459 Q HN 0.373 nan 8.270 nan 0.000 0.422 460 R N -0.557 119.869 120.500 -0.123 0.000 2.241 460 R HA -0.142 4.190 4.340 -0.012 0.000 0.224 460 R C 1.661 177.963 176.300 0.003 0.000 1.101 460 R CA 1.569 57.642 56.100 -0.045 0.000 0.995 460 R CB -0.099 30.174 30.300 -0.046 0.000 0.870 460 R HN 0.386 nan 8.270 nan 0.000 0.463 461 Q N -0.187 119.612 119.800 -0.001 0.000 2.304 461 Q HA 0.099 4.432 4.340 -0.012 0.000 0.204 461 Q C 0.282 176.257 176.000 -0.041 0.000 0.936 461 Q CA 0.562 56.360 55.803 -0.008 0.000 0.878 461 Q CB 0.839 29.566 28.738 -0.017 0.000 0.983 461 Q HN 0.279 nan 8.270 nan 0.000 0.516 462 C N 3.079 122.396 119.300 0.029 0.000 2.317 462 C HA 0.427 4.880 4.460 -0.012 0.000 0.306 462 C C 0.803 175.972 174.990 0.298 0.000 1.087 462 C CA -0.652 58.395 59.018 0.050 0.000 1.529 462 C CB -0.948 26.822 27.740 0.050 0.000 1.880 462 C HN 0.460 nan 8.230 nan 0.000 0.417 463 T N 1.455 116.298 114.554 0.482 0.000 2.732 463 T HA 0.252 4.595 4.350 -0.012 0.000 0.287 463 T C 1.256 176.142 174.700 0.311 0.000 0.993 463 T CA -0.075 62.226 62.100 0.334 0.000 0.966 463 T CB 0.649 69.641 68.868 0.206 0.000 1.047 463 T HN 0.656 nan 8.240 nan 0.000 0.527 464 E N -0.241 120.096 120.200 0.229 0.000 2.118 464 E HA -0.119 4.224 4.350 -0.012 0.000 0.195 464 E C 2.108 178.767 176.600 0.098 0.000 0.992 464 E CA 0.954 57.452 56.400 0.163 0.000 0.804 464 E CB -0.550 29.218 29.700 0.113 0.000 0.741 464 E HN 0.471 nan 8.360 nan 0.000 0.458 465 V N 0.803 120.737 119.914 0.033 0.000 2.548 465 V HA -0.213 3.900 4.120 -0.012 0.000 0.249 465 V C 1.782 177.874 176.094 -0.005 0.000 1.055 465 V CA 1.750 64.035 62.300 -0.025 0.000 1.065 465 V CB -0.347 31.415 31.823 -0.101 0.000 0.681 465 V HN 0.256 nan 8.190 nan 0.000 0.462 466 H N -0.407 118.720 119.070 0.094 0.000 2.321 466 H HA -0.088 4.482 4.556 0.023 0.000 0.300 466 H C 2.226 177.643 175.328 0.149 0.000 1.087 466 H CA 2.222 58.334 56.048 0.106 0.000 1.319 466 H CB -0.130 29.682 29.762 0.083 0.000 1.379 466 H HN 0.329 nan 8.280 nan 0.000 0.501 467 L N 0.370 121.750 121.223 0.263 0.000 2.012 467 L HA -0.221 4.111 4.340 -0.012 0.000 0.210 467 L C 2.442 179.464 176.870 0.253 0.000 1.073 467 L CA 1.170 56.148 54.840 0.231 0.000 0.748 467 L CB -0.320 41.805 42.059 0.110 0.000 0.891 467 L HN 0.215 nan 8.230 nan 0.000 0.431 468 K N -0.417 120.079 120.400 0.160 0.000 2.057 468 K HA -0.134 4.179 4.320 -0.012 0.000 0.206 468 K C 2.417 179.093 176.600 0.127 0.000 1.050 468 K CA 1.601 57.959 56.287 0.118 0.000 0.935 468 K CB -0.332 32.206 32.500 0.064 0.000 0.715 468 K HN 0.219 nan 8.250 nan 0.000 0.439 469 S N 0.392 116.177 115.700 0.141 0.000 2.371 469 S HA -0.121 4.341 4.470 -0.012 0.000 0.224 469 S C 1.936 176.632 174.600 0.161 0.000 1.029 469 S CA 0.752 59.026 58.200 0.123 0.000 0.978 469 S CB -0.376 62.890 63.200 0.111 0.000 0.833 469 S HN 0.314 nan 8.310 nan 0.000 0.466 470 F N 2.516 122.523 119.950 0.096 0.000 2.126 470 F HA -0.092 4.422 4.527 -0.022 0.000 0.299 470 F C 2.260 178.119 175.800 0.097 0.000 1.096 470 F CA 2.259 60.316 58.000 0.095 0.000 1.255 470 F CB -1.134 37.932 39.000 0.110 0.000 0.997 470 F HN 0.192 nan 8.300 nan 0.000 0.479 471 T N -0.119 114.440 114.554 0.009 0.000 2.746 471 T HA -0.223 4.120 4.350 -0.012 0.000 0.267 471 T C 1.664 176.312 174.700 -0.086 0.000 1.039 471 T CA 1.635 63.701 62.100 -0.057 0.000 1.142 471 T CB -0.372 68.633 68.868 0.229 0.000 0.866 471 T HN 0.368 nan 8.240 nan 0.000 0.444 472 E N 1.269 121.459 120.200 -0.016 0.000 2.077 472 E HA -0.154 4.188 4.350 -0.012 0.000 0.193 472 E C 2.312 178.875 176.600 -0.062 0.000 0.989 472 E CA 1.322 57.712 56.400 -0.016 0.000 0.800 472 E CB -0.254 29.454 29.700 0.014 0.000 0.746 472 E HN 0.370 nan 8.360 nan 0.000 0.452 473 Q N -0.252 119.496 119.800 -0.086 0.000 2.119 473 Q HA -0.121 4.212 4.340 -0.012 0.000 0.201 473 Q C 2.302 178.204 176.000 -0.163 0.000 0.972 473 Q CA 1.122 56.869 55.803 -0.093 0.000 0.847 473 Q CB -0.406 28.300 28.738 -0.054 0.000 0.903 473 Q HN 0.339 nan 8.270 nan 0.000 0.433 474 L N 1.163 122.199 121.223 -0.311 0.000 2.093 474 L HA -0.119 4.214 4.340 -0.012 0.000 0.208 474 L C 2.546 179.280 176.870 -0.227 0.000 1.085 474 L CA 1.630 56.262 54.840 -0.347 0.000 0.755 474 L CB -0.460 41.227 42.059 -0.619 0.000 0.904 474 L HN 0.062 nan 8.230 nan 0.000 0.435 475 R N -0.333 120.064 120.500 -0.172 0.000 2.083 475 R HA -0.196 4.136 4.340 -0.012 0.000 0.237 475 R C 2.249 178.504 176.300 -0.074 0.000 1.137 475 R CA 1.891 57.932 56.100 -0.099 0.000 0.951 475 R CB -0.134 30.148 30.300 -0.030 0.000 0.851 475 R HN 0.385 nan 8.270 nan 0.000 0.434 476 K N 0.250 120.611 120.400 -0.065 0.000 2.025 476 K HA -0.117 4.196 4.320 -0.012 0.000 0.207 476 K C 2.203 178.774 176.600 -0.048 0.000 1.049 476 K CA 1.444 57.704 56.287 -0.045 0.000 0.933 476 K CB -0.255 32.225 32.500 -0.034 0.000 0.714 476 K HN 0.282 nan 8.250 nan 0.000 0.438 477 I N 1.575 122.109 120.570 -0.060 0.000 2.252 477 I HA -0.280 3.883 4.170 -0.012 0.000 0.245 477 I C 2.374 178.464 176.117 -0.044 0.000 1.102 477 I CA 1.403 62.673 61.300 -0.051 0.000 1.385 477 I CB -0.085 37.885 38.000 -0.049 0.000 1.064 477 I HN 0.168 nan 8.210 nan 0.000 0.414 478 S N 0.895 116.558 115.700 -0.060 0.000 2.368 478 S HA -0.275 4.187 4.470 -0.012 0.000 0.225 478 S C 2.230 176.822 174.600 -0.013 0.000 1.030 478 S CA 1.192 59.369 58.200 -0.039 0.000 0.999 478 S CB -0.709 62.432 63.200 -0.098 0.000 0.844 478 S HN 0.519 nan 8.310 nan 0.000 0.459 479 R N 1.532 122.014 120.500 -0.029 0.000 2.080 479 R HA -0.161 4.172 4.340 -0.012 0.000 0.236 479 R C 1.467 177.762 176.300 -0.009 0.000 1.137 479 R CA 2.133 58.225 56.100 -0.013 0.000 0.943 479 R CB -0.684 29.606 30.300 -0.017 0.000 0.846 479 R HN 0.369 nan 8.270 nan 0.000 0.431 480 D N 0.267 120.653 120.400 -0.023 0.000 2.144 480 D HA -0.119 4.514 4.640 -0.012 0.000 0.199 480 D C 1.581 177.851 176.300 -0.051 0.000 0.984 480 D CA 1.503 55.483 54.000 -0.034 0.000 0.834 480 D CB -0.197 40.579 40.800 -0.040 0.000 0.955 480 D HN 0.429 nan 8.370 nan 0.000 0.465 481 A N -0.280 122.512 122.820 -0.046 0.000 2.167 481 A HA 0.340 4.653 4.320 -0.012 0.000 0.214 481 A C 1.783 179.364 177.584 -0.006 0.000 1.151 481 A CA 1.266 53.243 52.037 -0.100 0.000 0.735 481 A CB -0.250 18.724 19.000 -0.042 0.000 0.802 481 A HN 0.281 nan 8.150 nan 0.000 0.467 482 G N -0.942 107.906 108.800 0.079 0.000 2.132 482 G HA2 -0.222 3.730 3.960 -0.012 0.000 0.228 482 G HA3 -0.222 3.730 3.960 -0.012 0.000 0.228 482 G C 0.207 175.240 174.900 0.223 0.000 1.000 482 G CA 0.339 45.528 45.100 0.148 0.000 0.693 482 G HN 1.209 nan 8.290 nan 0.000 0.515 483 M N -1.079 118.633 119.600 0.186 0.000 2.693 483 M HA 0.435 4.908 4.480 -0.012 0.000 0.224 483 M C -2.913 173.390 176.300 0.005 0.000 1.149 483 M CA -2.040 53.309 55.300 0.081 0.000 0.622 483 M CB 1.554 34.191 32.600 0.063 0.000 1.443 483 M HN -0.064 nan 8.290 nan 0.000 0.431 484 P HA 0.177 nan 4.420 nan 0.000 0.266 484 P C -0.649 176.608 177.300 -0.073 0.000 1.215 484 P CA 0.529 63.611 63.100 -0.029 0.000 0.763 484 P CB 0.660 32.357 31.700 -0.005 0.000 0.806 485 I N 3.907 124.395 120.570 -0.137 0.000 2.304 485 I HA 0.125 4.288 4.170 -0.012 0.000 0.291 485 I C 1.423 177.485 176.117 -0.092 0.000 1.018 485 I CA -0.703 60.446 61.300 -0.251 0.000 1.260 485 I CB 0.789 38.476 38.000 -0.522 0.000 1.390 485 I HN 0.385 nan 8.210 nan 0.000 0.475 486 Q N 5.086 124.929 119.800 0.071 0.000 2.395 486 Q HA 0.143 4.476 4.340 -0.012 0.000 0.271 486 Q C 1.064 177.274 176.000 0.351 0.000 1.026 486 Q CA 0.077 55.998 55.803 0.196 0.000 0.900 486 Q CB 1.063 29.925 28.738 0.207 0.000 1.266 486 Q HN 0.835 nan 8.270 nan 0.000 0.430 487 G N 1.631 110.558 108.800 0.212 0.000 2.471 487 G HA2 -0.217 3.735 3.960 -0.012 0.000 0.219 487 G HA3 -0.217 3.735 3.960 -0.012 0.000 0.219 487 G C 0.341 175.365 174.900 0.207 0.000 1.125 487 G CA 0.435 45.657 45.100 0.203 0.000 0.775 487 G HN 0.629 nan 8.290 nan 0.000 0.548 488 Q N 1.240 121.119 119.800 0.133 0.000 2.400 488 Q HA 0.421 4.754 4.340 -0.012 0.000 0.255 488 Q C -2.567 173.281 176.000 -0.252 0.000 1.008 488 Q CA -2.780 53.002 55.803 -0.034 0.000 0.841 488 Q CB 2.118 30.837 28.738 -0.030 0.000 1.220 488 Q HN 0.051 nan 8.270 nan 0.000 0.474 489 P HA 0.044 nan 4.420 nan 0.000 0.274 489 P C 0.481 177.431 177.300 -0.583 0.000 1.231 489 P CA -0.338 62.088 63.100 -1.124 0.000 0.790 489 P CB 0.798 31.694 31.700 -1.340 0.000 0.951 490 C N 0.730 119.699 119.300 -0.551 0.000 2.472 490 C HA 0.347 4.800 4.460 -0.012 0.000 0.278 490 C C 0.505 175.259 174.990 -0.394 0.000 1.447 490 C CA -0.224 58.538 59.018 -0.427 0.000 1.773 490 C CB -1.980 25.429 27.740 -0.551 0.000 1.793 490 C HN 0.529 nan 8.230 nan 0.000 0.544 491 F N -0.646 118.973 119.950 -0.551 0.000 2.654 491 F HA 0.512 5.034 4.527 -0.009 0.000 0.314 491 F C -1.412 174.205 175.800 -0.305 0.000 1.116 491 F CA -0.771 57.007 58.000 -0.371 0.000 1.017 491 F CB 0.915 39.654 39.000 -0.436 0.000 1.285 491 F HN 0.096 nan 8.300 nan 0.000 0.448 492 C N 7.259 126.163 119.300 -0.661 0.000 2.789 492 C HA 0.652 5.105 4.460 -0.012 0.000 0.367 492 C C -1.752 172.851 174.990 -0.646 0.000 1.062 492 C CA -0.395 58.338 59.018 -0.475 0.000 1.297 492 C CB 0.288 27.838 27.740 -0.317 0.000 1.794 492 C HN 0.908 nan 8.230 nan 0.000 0.474 493 K N 4.028 124.076 120.400 -0.586 0.000 2.477 493 K HA 0.470 4.783 4.320 -0.012 0.000 0.255 493 K C -1.553 174.843 176.600 -0.340 0.000 0.952 493 K CA -0.555 55.462 56.287 -0.449 0.000 0.826 493 K CB 2.183 34.410 32.500 -0.455 0.000 1.331 493 K HN 0.576 nan 8.250 nan 0.000 0.437 494 Y N 0.459 120.672 120.300 -0.146 0.000 2.304 494 Y HA 0.462 5.001 4.550 -0.018 0.000 0.327 494 Y C 0.463 176.229 175.900 -0.225 0.000 1.209 494 Y CA -0.074 57.930 58.100 -0.161 0.000 1.299 494 Y CB 1.473 39.868 38.460 -0.108 0.000 1.249 494 Y HN 0.656 nan 8.280 nan 0.000 0.519 495 A N 2.162 124.831 122.820 -0.251 0.000 2.566 495 A HA 0.742 5.054 4.320 -0.012 0.000 0.292 495 A C -1.508 175.934 177.584 -0.237 0.000 1.112 495 A CA -1.011 50.816 52.037 -0.350 0.000 0.707 495 A CB 1.760 20.350 19.000 -0.682 0.000 1.302 495 A HN 0.717 nan 8.150 nan 0.000 0.409 496 Q N 0.159 119.952 119.800 -0.012 0.000 2.292 496 Q HA 0.560 4.893 4.340 -0.012 0.000 0.270 496 Q C -0.183 175.955 176.000 0.229 0.000 1.024 496 Q CA -0.053 55.834 55.803 0.140 0.000 0.768 496 Q CB 2.202 30.985 28.738 0.075 0.000 1.250 496 Q HN 2.200 nan 8.270 nan 0.000 0.447 497 G N 0.807 109.794 108.800 0.312 0.000 2.719 497 G HA2 -0.066 3.887 3.960 -0.012 0.000 0.686 497 G HA3 -0.066 3.887 3.960 -0.012 0.000 0.686 497 G C 0.417 175.405 174.900 0.147 0.000 1.201 497 G CA -0.374 44.833 45.100 0.178 0.000 0.768 497 G HN 0.699 nan 8.290 nan 0.000 0.629 498 A N 0.489 123.316 122.820 0.012 0.000 1.978 498 A HA 0.003 4.316 4.320 -0.012 0.000 0.220 498 A C 1.984 179.537 177.584 -0.052 0.000 1.170 498 A CA 2.559 54.543 52.037 -0.088 0.000 0.636 498 A CB -0.340 18.606 19.000 -0.091 0.000 0.810 498 A HN 0.785 nan 8.150 nan 0.000 0.448 499 D N -0.373 120.028 120.400 0.002 0.000 2.310 499 D HA -0.022 4.611 4.640 -0.012 0.000 0.212 499 D C 1.864 178.181 176.300 0.030 0.000 0.965 499 D CA 1.157 55.159 54.000 0.003 0.000 0.879 499 D CB -0.111 40.697 40.800 0.013 0.000 0.921 499 D HN 0.376 nan 8.370 nan 0.000 0.510 500 S N -0.658 115.103 115.700 0.101 0.000 2.496 500 S HA -0.007 4.456 4.470 -0.012 0.000 0.224 500 S C 2.160 176.847 174.600 0.145 0.000 0.996 500 S CA -0.099 58.187 58.200 0.143 0.000 0.927 500 S CB 0.336 63.658 63.200 0.203 0.000 0.774 500 S HN 0.087 nan 8.310 nan 0.000 0.524 501 V N 2.026 121.974 119.914 0.057 0.000 2.233 501 V HA -0.240 3.873 4.120 -0.012 0.000 0.247 501 V C 2.480 178.349 176.094 -0.375 0.000 1.050 501 V CA 2.156 64.307 62.300 -0.248 0.000 1.010 501 V CB -0.539 30.944 31.823 -0.566 0.000 0.637 501 V HN 0.531 nan 8.190 nan 0.000 0.444 502 E N 0.074 120.137 120.200 -0.229 0.000 2.051 502 E HA -0.201 4.142 4.350 -0.012 0.000 0.192 502 E C -0.145 176.460 176.600 0.009 0.000 0.991 502 E CA 1.689 58.018 56.400 -0.119 0.000 0.799 502 E CB -0.809 28.849 29.700 -0.069 0.000 0.748 502 E HN 0.494 nan 8.360 nan 0.000 0.449 503 P HA -0.175 nan 4.420 nan 0.000 0.216 503 P C 1.517 178.901 177.300 0.139 0.000 1.150 503 P CA 1.379 64.523 63.100 0.075 0.000 0.837 503 P CB -0.160 31.574 31.700 0.057 0.000 0.786 504 M N -2.140 117.558 119.600 0.165 0.000 2.132 504 M HA -0.134 4.339 4.480 -0.012 0.000 0.263 504 M C 1.570 178.093 176.300 0.371 0.000 1.065 504 M CA 1.938 57.394 55.300 0.261 0.000 1.122 504 M CB -0.362 32.424 32.600 0.310 0.000 1.365 504 M HN -0.227 nan 8.290 nan 0.000 0.411 505 F N 0.782 120.767 119.950 0.059 0.000 2.186 505 F HA -0.062 4.458 4.527 -0.013 0.000 0.299 505 F C 2.482 178.287 175.800 0.008 0.000 1.090 505 F CA 1.134 59.144 58.000 0.017 0.000 1.307 505 F CB -1.158 37.855 39.000 0.022 0.000 1.019 505 F HN 0.175 nan 8.300 nan 0.000 0.489 506 R N -0.731 119.905 120.500 0.227 0.000 2.083 506 R HA -0.230 4.103 4.340 -0.012 0.000 0.237 506 R C 2.120 178.477 176.300 0.094 0.000 1.137 506 R CA 1.857 58.033 56.100 0.126 0.000 0.951 506 R CB -0.990 29.372 30.300 0.103 0.000 0.851 506 R HN 0.340 nan 8.270 nan 0.000 0.434 507 H N 0.932 120.029 119.070 0.045 0.000 2.352 507 H HA -0.096 4.452 4.556 -0.013 0.000 0.299 507 H C 1.939 177.250 175.328 -0.028 0.000 1.097 507 H CA 1.794 57.848 56.048 0.010 0.000 1.311 507 H CB -0.214 29.569 29.762 0.035 0.000 1.377 507 H HN 0.074 nan 8.280 nan 0.000 0.504 508 L N 0.048 121.194 121.223 -0.128 0.000 2.017 508 L HA -0.173 4.160 4.340 -0.012 0.000 0.208 508 L C 2.718 179.521 176.870 -0.111 0.000 1.073 508 L CA 1.907 56.648 54.840 -0.164 0.000 0.745 508 L CB -0.479 41.449 42.059 -0.218 0.000 0.894 508 L HN 0.284 nan 8.230 nan 0.000 0.432 509 K N 0.272 120.623 120.400 -0.081 0.000 2.063 509 K HA -0.185 4.128 4.320 -0.012 0.000 0.208 509 K C 1.735 178.278 176.600 -0.094 0.000 1.048 509 K CA 1.668 57.919 56.287 -0.061 0.000 0.928 509 K CB 0.027 32.512 32.500 -0.024 0.000 0.713 509 K HN 0.224 nan 8.250 nan 0.000 0.442 510 N N -0.589 118.032 118.700 -0.132 0.000 2.494 510 N HA -0.040 4.693 4.740 -0.012 0.000 0.182 510 N C 0.722 176.082 175.510 -0.251 0.000 1.076 510 N CA 1.081 54.041 53.050 -0.149 0.000 0.908 510 N CB 0.381 38.808 38.487 -0.100 0.000 0.967 510 N HN 0.236 nan 8.380 nan 0.000 0.449 511 T N -1.480 112.831 114.554 -0.406 0.000 3.026 511 T HA 0.163 4.506 4.350 -0.012 0.000 0.245 511 T C -0.307 173.966 174.700 -0.712 0.000 1.004 511 T CA 0.186 61.894 62.100 -0.653 0.000 1.069 511 T CB 0.253 68.467 68.868 -1.090 0.000 1.005 511 T HN 0.025 nan 8.240 nan 0.000 0.472 512 Y N 2.137 122.344 120.300 -0.154 0.000 2.478 512 Y HA 0.701 5.245 4.550 -0.010 0.000 0.329 512 Y C 0.346 176.201 175.900 -0.076 0.000 0.967 512 Y CA -1.751 56.291 58.100 -0.098 0.000 1.255 512 Y CB 0.341 38.741 38.460 -0.101 0.000 1.103 512 Y HN 0.116 nan 8.280 nan 0.000 0.497 513 A N 1.907 124.749 122.820 0.036 0.000 2.462 513 A HA 0.464 4.777 4.320 -0.012 0.000 0.243 513 A C 1.407 179.017 177.584 0.043 0.000 1.076 513 A CA 0.542 52.590 52.037 0.020 0.000 0.773 513 A CB -0.492 18.509 19.000 0.001 0.000 1.010 513 A HN 1.503 nan 8.150 nan 0.000 0.493 514 G N 0.434 109.249 108.800 0.025 0.000 2.155 514 G HA2 -0.143 3.810 3.960 -0.012 0.000 0.257 514 G HA3 -0.143 3.810 3.960 -0.012 0.000 0.257 514 G C 0.205 175.125 174.900 0.032 0.000 0.983 514 G CA 0.325 45.440 45.100 0.025 0.000 0.676 514 G HN 1.706 nan 8.290 nan 0.000 0.528 515 L N 0.427 121.672 121.223 0.036 0.000 2.667 515 L HA 0.278 4.611 4.340 -0.012 0.000 0.278 515 L C 1.389 178.266 176.870 0.012 0.000 1.217 515 L CA 1.447 56.301 54.840 0.024 0.000 0.935 515 L CB 0.449 42.512 42.059 0.005 0.000 1.193 515 L HN 0.428 nan 8.230 nan 0.000 0.493 516 Q N 3.911 123.731 119.800 0.034 0.000 2.396 516 Q HA 0.316 4.649 4.340 -0.012 0.000 0.220 516 Q C -0.720 175.288 176.000 0.012 0.000 0.900 516 Q CA 0.068 55.883 55.803 0.021 0.000 0.925 516 Q CB 0.663 29.420 28.738 0.032 0.000 1.065 516 Q HN 0.580 nan 8.270 nan 0.000 0.535 517 L N -0.243 121.007 121.223 0.045 0.000 2.592 517 L HA 0.388 4.721 4.340 -0.012 0.000 0.258 517 L C -1.913 174.998 176.870 0.067 0.000 0.926 517 L CA -0.736 54.130 54.840 0.042 0.000 0.885 517 L CB 2.387 44.474 42.059 0.048 0.000 1.380 517 L HN -0.284 nan 8.230 nan 0.000 0.415 518 V N 4.745 124.650 119.914 -0.015 0.000 2.409 518 V HA 0.555 4.668 4.120 -0.012 0.000 0.291 518 V C -0.403 175.748 176.094 0.095 0.000 1.020 518 V CA -0.771 61.518 62.300 -0.018 0.000 0.848 518 V CB 1.730 33.371 31.823 -0.303 0.000 0.990 518 V HN 0.499 nan 8.190 nan 0.000 0.430 519 V N 5.971 126.025 119.914 0.234 0.000 2.383 519 V HA 0.392 4.504 4.120 -0.012 0.000 0.275 519 V C -0.046 176.202 176.094 0.257 0.000 1.036 519 V CA -0.342 62.115 62.300 0.261 0.000 0.889 519 V CB 1.749 33.806 31.823 0.390 0.000 0.985 519 V HN 0.631 nan 8.190 nan 0.000 0.459 520 V N 6.413 126.469 119.914 0.237 0.000 2.384 520 V HA 0.454 4.567 4.120 -0.012 0.000 0.287 520 V C -0.130 176.099 176.094 0.225 0.000 1.020 520 V CA -0.608 61.867 62.300 0.292 0.000 0.850 520 V CB 1.703 33.714 31.823 0.312 0.000 0.987 520 V HN 0.575 nan 8.190 nan 0.000 0.436 521 I N 6.215 126.918 120.570 0.222 0.000 2.342 521 I HA 0.413 4.576 4.170 -0.012 0.000 0.291 521 I C -0.100 176.123 176.117 0.177 0.000 1.010 521 I CA -0.252 61.119 61.300 0.117 0.000 1.308 521 I CB 1.112 39.134 38.000 0.037 0.000 1.400 521 I HN 0.395 nan 8.210 nan 0.000 0.488 522 L N 8.229 129.519 121.223 0.112 0.000 2.317 522 L HA 0.429 4.762 4.340 -0.012 0.000 0.281 522 L C -2.158 174.755 176.870 0.071 0.000 1.024 522 L CA -1.647 53.260 54.840 0.111 0.000 0.810 522 L CB 1.899 44.012 42.059 0.089 0.000 1.240 522 L HN 0.351 nan 8.230 nan 0.000 0.427 523 P HA 0.185 nan 4.420 nan 0.000 0.232 523 P C 0.510 177.827 177.300 0.029 0.000 1.814 523 P CA 0.244 63.375 63.100 0.052 0.000 1.085 523 P CB 0.650 32.394 31.700 0.073 0.000 1.901 524 G N 3.299 112.105 108.800 0.011 0.000 2.539 524 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.256 524 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.256 524 G C -0.718 174.177 174.900 -0.007 0.000 1.233 524 G CA -0.597 44.500 45.100 -0.004 0.000 0.936 524 G HN 0.462 nan 8.290 nan 0.000 0.571 525 K N 1.839 122.231 120.400 -0.014 0.000 2.285 525 K HA 0.554 4.867 4.320 -0.012 0.000 0.286 525 K C 0.293 176.892 176.600 -0.001 0.000 1.072 525 K CA 0.579 56.854 56.287 -0.020 0.000 0.913 525 K CB 0.927 33.410 32.500 -0.027 0.000 1.067 525 K HN 0.944 nan 8.250 nan 0.000 0.479 526 T N -0.486 114.075 114.554 0.010 0.000 2.821 526 T HA 0.289 4.632 4.350 -0.012 0.000 0.306 526 T C -2.386 172.327 174.700 0.022 0.000 1.313 526 T CA -1.559 60.550 62.100 0.015 0.000 1.012 526 T CB 1.473 70.352 68.868 0.018 0.000 1.298 526 T HN 0.124 nan 8.240 nan 0.000 0.502 527 P HA 0.067 nan 4.420 nan 0.000 0.228 527 P C 1.582 178.853 177.300 -0.048 0.000 1.151 527 P CA 0.201 63.297 63.100 -0.007 0.000 0.770 527 P CB -0.136 31.553 31.700 -0.018 0.000 0.786 528 V N -1.157 118.710 119.914 -0.079 0.000 2.407 528 V HA -0.276 3.837 4.120 -0.012 0.000 0.248 528 V C 2.189 178.173 176.094 -0.182 0.000 1.055 528 V CA 1.663 63.828 62.300 -0.225 0.000 1.049 528 V CB -1.202 30.415 31.823 -0.343 0.000 0.662 528 V HN 0.130 nan 8.190 nan 0.000 0.455 529 Y N 1.406 121.618 120.300 -0.146 0.000 2.114 529 Y HA -0.218 4.324 4.550 -0.013 0.000 0.284 529 Y C 2.432 178.284 175.900 -0.080 0.000 1.143 529 Y CA 1.777 59.819 58.100 -0.096 0.000 1.135 529 Y CB -0.532 37.897 38.460 -0.052 0.000 0.980 529 Y HN 0.146 nan 8.280 nan 0.000 0.499 530 A N 0.003 122.823 122.820 -0.000 0.000 1.908 530 A HA -0.276 4.037 4.320 -0.012 0.000 0.218 530 A C 2.083 179.565 177.584 -0.169 0.000 1.181 530 A CA 2.130 54.121 52.037 -0.077 0.000 0.627 530 A CB -0.876 18.132 19.000 0.013 0.000 0.818 530 A HN 0.602 nan 8.150 nan 0.000 0.445 531 E N -0.289 119.805 120.200 -0.177 0.000 2.072 531 E HA -0.087 4.256 4.350 -0.012 0.000 0.190 531 E C 1.795 178.238 176.600 -0.262 0.000 0.982 531 E CA 1.299 57.578 56.400 -0.203 0.000 0.803 531 E CB -0.369 29.201 29.700 -0.216 0.000 0.755 531 E HN 0.220 nan 8.360 nan 0.000 0.453 532 V N 1.170 120.893 119.914 -0.319 0.000 2.287 532 V HA -0.282 3.831 4.120 -0.012 0.000 0.248 532 V C 2.227 178.246 176.094 -0.126 0.000 1.053 532 V CA 2.036 64.194 62.300 -0.237 0.000 1.027 532 V CB -0.480 31.238 31.823 -0.175 0.000 0.646 532 V HN 0.221 nan 8.190 nan 0.000 0.447 533 K N -0.141 120.097 120.400 -0.271 0.000 2.057 533 K HA -0.123 4.189 4.320 -0.012 0.000 0.206 533 K C 2.172 178.713 176.600 -0.099 0.000 1.050 533 K CA 1.251 57.415 56.287 -0.205 0.000 0.935 533 K CB -0.561 31.740 32.500 -0.331 0.000 0.715 533 K HN 0.403 nan 8.250 nan 0.000 0.439 534 R N 0.881 121.317 120.500 -0.107 0.000 2.083 534 R HA -0.109 4.224 4.340 -0.012 0.000 0.237 534 R C 2.067 178.347 176.300 -0.033 0.000 1.137 534 R CA 1.475 57.537 56.100 -0.063 0.000 0.951 534 R CB -0.088 30.170 30.300 -0.070 0.000 0.851 534 R HN -0.049 nan 8.270 nan 0.000 0.434 535 V N -0.046 119.846 119.914 -0.038 0.000 2.407 535 V HA -0.063 4.050 4.120 -0.012 0.000 0.245 535 V C 2.373 178.546 176.094 0.133 0.000 1.041 535 V CA 1.884 64.198 62.300 0.023 0.000 1.040 535 V CB -0.643 31.144 31.823 -0.061 0.000 0.671 535 V HN 0.645 nan 8.190 nan 0.000 0.455 536 G N -0.176 108.738 108.800 0.189 0.000 2.414 536 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.215 536 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.215 536 G C 1.232 176.168 174.900 0.060 0.000 1.188 536 G CA 1.007 46.207 45.100 0.167 0.000 0.783 536 G HN 0.487 nan 8.290 nan 0.000 0.537 537 D N -0.394 120.023 120.400 0.028 0.000 2.162 537 D HA 0.021 4.654 4.640 -0.012 0.000 0.203 537 D C 2.521 178.825 176.300 0.006 0.000 0.967 537 D CA 1.264 55.267 54.000 0.006 0.000 0.840 537 D CB -0.059 40.736 40.800 -0.009 0.000 0.972 537 D HN 0.264 nan 8.370 nan 0.000 0.482 538 T N -0.438 114.120 114.554 0.007 0.000 3.056 538 T HA 0.082 4.424 4.350 -0.012 0.000 0.241 538 T C 2.137 176.843 174.700 0.009 0.000 1.006 538 T CA 0.089 62.191 62.100 0.003 0.000 1.115 538 T CB 0.373 69.238 68.868 -0.005 0.000 0.939 538 T HN -0.101 nan 8.240 nan 0.000 0.462 539 V N 1.311 121.235 119.914 0.017 0.000 2.379 539 V HA 0.186 4.299 4.120 -0.012 0.000 0.243 539 V C 1.995 178.107 176.094 0.030 0.000 1.035 539 V CA 1.300 63.612 62.300 0.021 0.000 1.035 539 V CB -0.309 31.526 31.823 0.021 0.000 0.673 539 V HN 0.353 nan 8.190 nan 0.000 0.457 540 L N -0.168 121.084 121.223 0.048 0.000 2.701 540 L HA 0.450 4.783 4.340 -0.012 0.000 0.238 540 L C 1.423 178.308 176.870 0.025 0.000 1.106 540 L CA 0.641 55.508 54.840 0.045 0.000 0.898 540 L CB 0.062 42.169 42.059 0.081 0.000 1.188 540 L HN 0.510 nan 8.230 nan 0.000 0.508 541 G N 1.747 110.560 108.800 0.021 0.000 2.333 541 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.296 541 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.296 541 G C -0.128 174.768 174.900 -0.007 0.000 1.059 541 G CA 0.193 45.296 45.100 0.005 0.000 1.050 541 G HN 0.243 nan 8.290 nan 0.000 0.508 542 M N 0.513 120.109 119.600 -0.008 0.000 2.243 542 M HA 0.602 5.075 4.480 -0.012 0.000 0.324 542 M C 0.575 176.843 176.300 -0.054 0.000 1.031 542 M CA -0.487 54.784 55.300 -0.048 0.000 0.949 542 M CB 2.080 34.623 32.600 -0.095 0.000 1.615 542 M HN 0.543 nan 8.290 nan 0.000 0.430 543 A N 2.639 125.426 122.820 -0.055 0.000 2.488 543 A HA 0.500 4.813 4.320 -0.012 0.000 0.249 543 A C 0.205 177.754 177.584 -0.058 0.000 1.083 543 A CA 0.031 52.043 52.037 -0.043 0.000 0.768 543 A CB -0.237 18.743 19.000 -0.034 0.000 1.017 543 A HN 0.809 nan 8.150 nan 0.000 0.496 544 T N 0.271 114.809 114.554 -0.027 0.000 2.906 544 T HA 0.651 4.993 4.350 -0.012 0.000 0.295 544 T C -0.860 173.862 174.700 0.036 0.000 1.061 544 T CA -0.762 61.332 62.100 -0.009 0.000 1.000 544 T CB 1.808 70.690 68.868 0.022 0.000 1.103 544 T HN 0.682 nan 8.240 nan 0.000 0.486 545 Q N 0.920 120.762 119.800 0.070 0.000 2.274 545 Q HA 0.565 4.898 4.340 -0.012 0.000 0.268 545 Q C -1.431 174.652 176.000 0.138 0.000 1.015 545 Q CA -0.472 55.389 55.803 0.096 0.000 0.775 545 Q CB 1.253 30.037 28.738 0.076 0.000 1.256 545 Q HN 1.025 nan 8.270 nan 0.000 0.442 546 C N 2.192 121.592 119.300 0.167 0.000 2.398 546 C HA 0.911 5.364 4.460 -0.012 0.000 0.364 546 C C -0.221 174.856 174.990 0.143 0.000 1.219 546 C CA -0.611 58.520 59.018 0.188 0.000 2.312 546 C CB 1.032 28.948 27.740 0.294 0.000 2.428 546 C HN 0.719 nan 8.230 nan 0.000 0.564 547 V N 2.869 122.846 119.914 0.104 0.000 3.012 547 V HA 0.403 4.516 4.120 -0.012 0.000 0.307 547 V C -1.336 174.757 176.094 -0.001 0.000 1.166 547 V CA -0.369 61.957 62.300 0.044 0.000 0.974 547 V CB 2.173 34.005 31.823 0.016 0.000 1.040 547 V HN 0.877 nan 8.190 nan 0.000 0.428 548 Q N 4.055 123.843 119.800 -0.020 0.000 2.314 548 Q HA 0.214 4.547 4.340 -0.012 0.000 0.258 548 Q C 0.997 176.954 176.000 -0.071 0.000 0.954 548 Q CA 0.039 55.824 55.803 -0.031 0.000 0.890 548 Q CB 1.487 30.209 28.738 -0.027 0.000 1.210 548 Q HN 0.960 nan 8.270 nan 0.000 0.410 549 M N 3.911 123.477 119.600 -0.057 0.000 2.143 549 M HA -0.302 4.171 4.480 -0.012 0.000 0.258 549 M C 1.704 177.942 176.300 -0.102 0.000 1.071 549 M CA 2.093 57.344 55.300 -0.082 0.000 1.088 549 M CB -0.056 32.519 32.600 -0.041 0.000 1.360 549 M HN 0.586 nan 8.290 nan 0.000 0.404 550 K N -0.911 119.448 120.400 -0.068 0.000 2.147 550 K HA -0.142 4.171 4.320 -0.012 0.000 0.205 550 K C 1.011 177.585 176.600 -0.045 0.000 1.049 550 K CA 1.672 57.925 56.287 -0.056 0.000 0.936 550 K CB -0.632 31.849 32.500 -0.032 0.000 0.722 550 K HN 0.422 nan 8.250 nan 0.000 0.446 551 N N 0.775 119.446 118.700 -0.048 0.000 2.467 551 N HA -0.005 4.728 4.740 -0.012 0.000 0.184 551 N C 1.477 176.965 175.510 -0.036 0.000 1.106 551 N CA 0.466 53.510 53.050 -0.011 0.000 0.892 551 N CB 0.518 39.012 38.487 0.013 0.000 0.969 551 N HN 0.077 nan 8.380 nan 0.000 0.454 552 V N 0.734 120.542 119.914 -0.177 0.000 2.575 552 V HA -0.042 4.071 4.120 -0.012 0.000 0.242 552 V C 2.130 178.208 176.094 -0.026 0.000 1.045 552 V CA 0.926 63.060 62.300 -0.277 0.000 1.065 552 V CB -0.230 31.302 31.823 -0.485 0.000 0.717 552 V HN 0.133 nan 8.190 nan 0.000 0.467 553 Q N 0.151 119.890 119.800 -0.100 0.000 2.084 553 Q HA -0.037 4.296 4.340 -0.012 0.000 0.202 553 Q C 0.627 176.679 176.000 0.087 0.000 0.978 553 Q CA 1.074 56.793 55.803 -0.140 0.000 0.844 553 Q CB 0.162 28.732 28.738 -0.281 0.000 0.898 553 Q HN 0.354 nan 8.270 nan 0.000 0.426 554 R N 1.152 121.688 120.500 0.061 0.000 2.500 554 R HA 0.217 4.550 4.340 -0.012 0.000 0.299 554 R C -0.712 175.646 176.300 0.098 0.000 1.038 554 R CA -0.115 56.040 56.100 0.091 0.000 0.903 554 R CB 1.556 31.892 30.300 0.060 0.000 1.177 554 R HN 0.183 nan 8.270 nan 0.000 0.455 555 T N -0.696 113.938 114.554 0.134 0.000 2.874 555 T HA 0.568 4.910 4.350 -0.012 0.000 0.281 555 T C 0.514 175.269 174.700 0.092 0.000 0.994 555 T CA -0.392 61.795 62.100 0.145 0.000 1.015 555 T CB 1.669 70.652 68.868 0.192 0.000 1.028 555 T HN 0.556 nan 8.240 nan 0.000 0.523 556 T N -1.356 113.246 114.554 0.080 0.000 2.896 556 T HA 0.543 4.886 4.350 -0.012 0.000 0.297 556 T C -2.420 172.307 174.700 0.044 0.000 1.108 556 T CA -1.865 60.267 62.100 0.053 0.000 1.004 556 T CB 1.538 70.431 68.868 0.041 0.000 1.159 556 T HN 0.263 nan 8.240 nan 0.000 0.499 557 P HA -0.154 nan 4.420 nan 0.000 0.216 557 P C 1.645 178.957 177.300 0.019 0.000 1.153 557 P CA 1.149 64.258 63.100 0.016 0.000 0.858 557 P CB 0.150 31.854 31.700 0.007 0.000 0.789 558 Q N -0.361 119.451 119.800 0.021 0.000 2.084 558 Q HA -0.154 4.179 4.340 -0.012 0.000 0.202 558 Q C 1.846 177.865 176.000 0.032 0.000 0.978 558 Q CA 2.543 58.358 55.803 0.021 0.000 0.844 558 Q CB -0.551 28.197 28.738 0.017 0.000 0.898 558 Q HN 0.295 nan 8.270 nan 0.000 0.426 559 T N -1.302 113.279 114.554 0.045 0.000 2.904 559 T HA -0.036 4.307 4.350 -0.012 0.000 0.267 559 T C 1.892 176.640 174.700 0.080 0.000 1.059 559 T CA 0.799 62.936 62.100 0.061 0.000 1.137 559 T CB -0.296 68.615 68.868 0.072 0.000 0.879 559 T HN 0.251 nan 8.240 nan 0.000 0.467 560 L N 1.256 122.524 121.223 0.075 0.000 2.093 560 L HA -0.037 4.296 4.340 -0.012 0.000 0.208 560 L C 3.195 180.083 176.870 0.031 0.000 1.085 560 L CA 1.297 56.172 54.840 0.058 0.000 0.755 560 L CB -0.691 41.378 42.059 0.018 0.000 0.904 560 L HN 0.363 nan 8.230 nan 0.000 0.435 561 S N 0.339 116.054 115.700 0.025 0.000 2.356 561 S HA -0.215 4.248 4.470 -0.012 0.000 0.223 561 S C 1.670 176.291 174.600 0.035 0.000 1.032 561 S CA 1.950 60.164 58.200 0.022 0.000 1.005 561 S CB -0.424 62.783 63.200 0.012 0.000 0.867 561 S HN 0.503 nan 8.310 nan 0.000 0.449 562 N N 0.561 119.285 118.700 0.039 0.000 2.094 562 N HA -0.142 4.591 4.740 -0.012 0.000 0.191 562 N C 1.715 177.255 175.510 0.050 0.000 1.023 562 N CA 1.425 54.500 53.050 0.042 0.000 0.857 562 N CB -0.285 38.227 38.487 0.042 0.000 1.013 562 N HN 0.279 nan 8.380 nan 0.000 0.426 563 L N 0.957 122.215 121.223 0.060 0.000 2.027 563 L HA -0.089 4.244 4.340 -0.012 0.000 0.206 563 L C 2.120 179.012 176.870 0.036 0.000 1.074 563 L CA 1.460 56.340 54.840 0.065 0.000 0.745 563 L CB -0.510 41.613 42.059 0.106 0.000 0.898 563 L HN 0.254 nan 8.230 nan 0.000 0.433 564 C N -0.803 118.512 119.300 0.025 0.000 2.429 564 C HA -0.151 4.302 4.460 -0.012 0.000 0.277 564 C C 2.731 177.750 174.990 0.048 0.000 1.262 564 C CA 0.792 59.823 59.018 0.022 0.000 1.733 564 C CB -1.057 26.707 27.740 0.040 0.000 2.010 564 C HN 0.539 nan 8.230 nan 0.000 0.483 565 L N 0.472 121.734 121.223 0.065 0.000 2.056 565 L HA -0.158 4.175 4.340 -0.012 0.000 0.207 565 L C 2.643 179.539 176.870 0.043 0.000 1.078 565 L CA 1.549 56.432 54.840 0.071 0.000 0.749 565 L CB -0.574 41.527 42.059 0.071 0.000 0.901 565 L HN 0.377 nan 8.230 nan 0.000 0.433 566 K N 0.282 120.706 120.400 0.040 0.000 2.032 566 K HA -0.171 4.142 4.320 -0.012 0.000 0.209 566 K C 2.038 178.652 176.600 0.022 0.000 1.048 566 K CA 1.413 57.722 56.287 0.037 0.000 0.927 566 K CB -0.271 32.258 32.500 0.048 0.000 0.712 566 K HN 0.236 nan 8.250 nan 0.000 0.441 567 I N 1.713 122.288 120.570 0.009 0.000 2.286 567 I HA -0.298 3.865 4.170 -0.012 0.000 0.248 567 I C 2.472 178.569 176.117 -0.034 0.000 1.115 567 I CA 0.917 62.205 61.300 -0.020 0.000 1.392 567 I CB -0.362 37.607 38.000 -0.052 0.000 1.065 567 I HN 0.312 nan 8.210 nan 0.000 0.418 568 N N 0.956 119.637 118.700 -0.032 0.000 2.188 568 N HA -0.133 4.600 4.740 -0.012 0.000 0.184 568 N C 1.913 177.430 175.510 0.013 0.000 1.018 568 N CA 1.313 54.321 53.050 -0.069 0.000 0.858 568 N CB 0.153 38.554 38.487 -0.143 0.000 0.989 568 N HN 0.128 nan 8.380 nan 0.000 0.426 569 V N 1.788 121.725 119.914 0.038 0.000 2.295 569 V HA -0.193 3.920 4.120 -0.012 0.000 0.246 569 V C 2.408 178.513 176.094 0.017 0.000 1.049 569 V CA 1.556 63.899 62.300 0.072 0.000 1.024 569 V CB -0.427 31.429 31.823 0.055 0.000 0.648 569 V HN 0.306 nan 8.190 nan 0.000 0.447 570 K N -0.127 120.273 120.400 -0.001 0.000 2.032 570 K HA -0.097 4.216 4.320 -0.012 0.000 0.209 570 K C 1.817 178.388 176.600 -0.049 0.000 1.048 570 K CA 1.386 57.662 56.287 -0.018 0.000 0.927 570 K CB -0.208 32.286 32.500 -0.010 0.000 0.712 570 K HN 0.364 nan 8.250 nan 0.000 0.441 571 L N 0.241 121.426 121.223 -0.062 0.000 2.607 571 L HA 0.140 4.473 4.340 -0.012 0.000 0.228 571 L C 1.254 178.041 176.870 -0.137 0.000 1.123 571 L CA -0.400 54.389 54.840 -0.086 0.000 0.890 571 L CB -0.053 41.960 42.059 -0.078 0.000 1.103 571 L HN 0.125 nan 8.230 nan 0.000 0.468 572 G N 0.000 108.687 108.800 -0.188 0.000 5.446 572 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 572 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 572 G CA 0.000 44.851 45.100 -0.415 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925