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 1f1g_1_D DATA FIRST_RESID 466 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 466 V HA 0.000 nan 4.120 nan 0.000 0.244 466 V C 0.000 176.118 176.094 0.040 0.000 1.182 466 V CA 0.000 62.315 62.300 0.026 0.000 1.235 466 V CB 0.000 31.834 31.823 0.019 0.000 1.184 467 Q N 1.674 121.498 119.800 0.041 0.000 2.377 467 Q HA 0.906 5.246 4.340 0.000 0.000 0.271 467 Q C -0.474 175.567 176.000 0.069 0.000 1.077 467 Q CA -0.507 55.334 55.803 0.065 0.000 0.820 467 Q CB 2.916 31.684 28.738 0.050 0.000 1.347 467 Q HN 1.111 nan 8.270 nan 0.000 0.444 468 A N 1.174 124.072 122.820 0.129 0.000 2.569 468 A HA 0.904 5.224 4.320 0.000 0.000 0.290 468 A C -1.685 176.053 177.584 0.257 0.000 1.136 468 A CA -0.622 51.489 52.037 0.124 0.000 0.710 468 A CB 2.125 21.125 19.000 -0.000 0.000 1.303 468 A HN 0.453 nan 8.150 nan 0.000 0.413 469 V N -0.716 119.329 119.914 0.218 0.000 3.048 469 V HA 0.801 4.922 4.120 0.000 0.000 0.303 469 V C -1.010 175.205 176.094 0.202 0.000 1.214 469 V CA 0.234 62.671 62.300 0.228 0.000 0.984 469 V CB 1.931 33.823 31.823 0.116 0.000 1.054 469 V HN 2.169 nan 8.190 nan 0.000 0.430 470 A N 4.934 127.889 122.820 0.225 0.000 2.356 470 A HA 0.843 5.163 4.320 0.000 0.000 0.310 470 A C -1.207 176.447 177.584 0.116 0.000 1.075 470 A CA -0.534 51.602 52.037 0.165 0.000 0.746 470 A CB 1.933 21.062 19.000 0.215 0.000 1.221 470 A HN 1.140 nan 8.150 nan 0.000 0.443 471 V N 4.094 124.055 119.914 0.078 0.000 2.333 471 V HA 0.257 4.378 4.120 0.000 0.000 0.274 471 V C -0.104 176.021 176.094 0.052 0.000 1.028 471 V CA -0.187 62.148 62.300 0.058 0.000 0.851 471 V CB 0.785 32.632 31.823 0.040 0.000 1.000 471 V HN 0.727 nan 8.190 nan 0.000 0.456 472 L N 6.197 127.454 121.223 0.057 0.000 2.313 472 L HA 0.524 4.865 4.340 0.000 0.000 0.282 472 L C 0.222 177.108 176.870 0.026 0.000 1.092 472 L CA -0.008 54.860 54.840 0.046 0.000 0.831 472 L CB 0.282 42.379 42.059 0.062 0.000 1.159 472 L HN 0.569 nan 8.230 nan 0.000 0.442 473 K N 2.059 122.467 120.400 0.013 0.000 2.482 473 K HA 0.886 5.206 4.320 0.000 0.000 0.257 473 K C -0.349 176.250 176.600 -0.003 0.000 0.969 473 K CA -0.861 55.430 56.287 0.006 0.000 0.842 473 K CB 2.797 35.301 32.500 0.007 0.000 1.359 473 K HN 0.736 nan 8.250 nan 0.000 0.441 474 G N -0.013 108.785 108.800 -0.003 0.000 2.428 474 G HA2 0.133 4.093 3.960 0.000 0.000 0.304 474 G HA3 0.133 4.093 3.960 0.000 0.000 0.304 474 G C -1.238 173.660 174.900 -0.004 0.000 1.303 474 G CA -0.501 44.595 45.100 -0.008 0.000 0.825 474 G HN 0.504 nan 8.290 nan 0.000 0.484 475 D N 0.110 120.508 120.400 -0.004 0.000 2.395 475 D HA 0.299 4.940 4.640 0.000 0.000 0.213 475 D C 1.596 177.897 176.300 0.000 0.000 1.110 475 D CA 0.661 54.660 54.000 -0.001 0.000 0.835 475 D CB 1.173 41.973 40.800 -0.001 0.000 0.965 475 D HN 0.470 nan 8.370 nan 0.000 0.505 476 A N -0.100 122.720 122.820 -0.001 0.000 2.465 476 A HA 0.525 4.846 4.320 0.000 0.000 0.255 476 A C 1.642 179.228 177.584 0.002 0.000 1.274 476 A CA 0.512 52.550 52.037 0.002 0.000 0.920 476 A CB 0.192 19.193 19.000 0.001 0.000 1.033 476 A HN 0.168 nan 8.150 nan 0.000 0.516 477 G N -1.494 107.307 108.800 0.002 0.000 2.195 477 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 477 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 477 G C 0.167 175.068 174.900 0.002 0.000 0.984 477 G CA 0.167 45.268 45.100 0.002 0.000 0.633 477 G HN 0.828 nan 8.290 nan 0.000 0.525 478 V N 1.619 121.533 119.914 0.001 0.000 2.472 478 V HA 0.815 4.935 4.120 0.000 0.000 0.290 478 V C 0.481 176.577 176.094 0.003 0.000 1.037 478 V CA 0.292 62.592 62.300 0.000 0.000 0.908 478 V CB 1.553 33.374 31.823 -0.003 0.000 0.985 478 V HN 1.298 nan 8.190 nan 0.000 0.454 479 S N 2.531 118.235 115.700 0.007 0.000 2.588 479 S HA 0.986 5.456 4.470 0.000 0.000 0.269 479 S C -0.490 174.121 174.600 0.019 0.000 1.157 479 S CA -0.083 58.124 58.200 0.013 0.000 0.824 479 S CB 2.102 65.308 63.200 0.010 0.000 1.126 479 S HN 1.559 nan 8.310 nan 0.000 0.464 480 G N -0.438 108.380 108.800 0.030 0.000 2.340 480 G HA2 0.546 4.507 3.960 0.000 0.000 0.299 480 G HA3 0.546 4.507 3.960 0.000 0.000 0.299 480 G C -2.159 172.772 174.900 0.052 0.000 1.291 480 G CA -0.088 45.035 45.100 0.039 0.000 0.841 480 G HN 1.477 nan 8.290 nan 0.000 0.500 481 V N -0.351 119.599 119.914 0.060 0.000 2.733 481 V HA 0.669 4.789 4.120 0.000 0.000 0.306 481 V C -0.626 175.514 176.094 0.078 0.000 1.084 481 V CA -0.668 61.669 62.300 0.062 0.000 0.905 481 V CB 1.771 33.614 31.823 0.034 0.000 1.010 481 V HN 0.779 nan 8.190 nan 0.000 0.424 482 V N 5.034 124.999 119.914 0.086 0.000 2.444 482 V HA 0.519 4.639 4.120 0.000 0.000 0.294 482 V C -0.239 175.801 176.094 -0.090 0.000 1.022 482 V CA -0.905 61.413 62.300 0.029 0.000 0.850 482 V CB 1.850 33.736 31.823 0.106 0.000 0.992 482 V HN 0.916 nan 8.190 nan 0.000 0.426 483 K N 4.448 124.720 120.400 -0.213 0.000 2.164 483 K HA 0.807 5.127 4.320 0.000 0.000 0.258 483 K C -1.559 174.801 176.600 -0.401 0.000 0.951 483 K CA -0.526 55.665 56.287 -0.159 0.000 0.844 483 K CB 2.035 34.484 32.500 -0.085 0.000 1.099 483 K HN 0.371 nan 8.250 nan 0.000 0.435 484 F N 0.561 120.506 119.950 -0.008 0.000 2.540 484 F HA 0.366 4.893 4.527 0.000 0.000 0.317 484 F C -0.176 175.614 175.800 -0.017 0.000 1.104 484 F CA -0.749 57.239 58.000 -0.020 0.000 0.913 484 F CB 2.500 41.494 39.000 -0.010 0.000 1.170 484 F HN 0.619 nan 8.300 nan 0.000 0.450 485 E N 2.303 122.590 120.200 0.145 0.000 2.308 485 E HA 0.408 4.758 4.350 0.000 0.000 0.275 485 E C -1.815 174.834 176.600 0.082 0.000 0.890 485 E CA -0.669 55.787 56.400 0.092 0.000 0.754 485 E CB 2.152 31.878 29.700 0.042 0.000 1.207 485 E HN 0.707 nan 8.360 nan 0.000 0.426 486 Q N 3.245 123.087 119.800 0.069 0.000 2.271 486 Q HA 0.541 4.881 4.340 0.000 0.000 0.268 486 Q C -0.850 175.175 176.000 0.042 0.000 1.021 486 Q CA -0.156 55.683 55.803 0.059 0.000 0.802 486 Q CB 1.777 30.555 28.738 0.067 0.000 1.282 486 Q HN 0.680 nan 8.270 nan 0.000 0.431 487 A N 2.503 125.345 122.820 0.037 0.000 1.898 487 A HA 0.146 4.466 4.320 0.000 0.000 0.214 487 A C 0.470 178.070 177.584 0.027 0.000 1.183 487 A CA 1.472 53.526 52.037 0.028 0.000 0.622 487 A CB 0.106 19.121 19.000 0.025 0.000 0.824 487 A HN 0.763 nan 8.150 nan 0.000 0.444 488 S N -2.593 113.126 115.700 0.030 0.000 2.596 488 S HA 0.405 4.876 4.470 0.000 0.000 0.270 488 S C 0.231 174.852 174.600 0.035 0.000 1.155 488 S CA 0.155 58.373 58.200 0.029 0.000 0.827 488 S CB 1.228 64.443 63.200 0.025 0.000 1.130 488 S HN 0.274 nan 8.310 nan 0.000 0.467 489 E N 0.995 121.215 120.200 0.034 0.000 2.130 489 E HA -0.179 4.171 4.350 0.000 0.000 0.196 489 E C 1.666 178.294 176.600 0.047 0.000 0.998 489 E CA 1.890 58.314 56.400 0.041 0.000 0.806 489 E CB -0.190 29.533 29.700 0.038 0.000 0.738 489 E HN 0.755 nan 8.360 nan 0.000 0.459 490 S N -0.332 115.392 115.700 0.040 0.000 2.562 490 S HA 0.037 4.507 4.470 0.000 0.000 0.221 490 S C 0.466 175.092 174.600 0.042 0.000 0.975 490 S CA -0.193 58.030 58.200 0.040 0.000 0.918 490 S CB 0.159 63.377 63.200 0.030 0.000 0.772 490 S HN 0.042 nan 8.310 nan 0.000 0.531 491 E N 2.576 122.802 120.200 0.044 0.000 2.280 491 E HA 0.503 4.854 4.350 0.000 0.000 0.264 491 E C -2.736 173.900 176.600 0.059 0.000 1.064 491 E CA -2.841 53.586 56.400 0.045 0.000 0.900 491 E CB -0.028 29.696 29.700 0.039 0.000 1.123 491 E HN 0.148 nan 8.360 nan 0.000 0.418 492 P HA 0.085 nan 4.420 nan 0.000 0.269 492 P C -0.537 176.813 177.300 0.083 0.000 1.215 492 P CA 0.015 63.164 63.100 0.081 0.000 0.780 492 P CB 0.386 32.134 31.700 0.081 0.000 0.898 493 T N 2.045 116.664 114.554 0.109 0.000 2.806 493 T HA 0.276 4.626 4.350 0.000 0.000 0.290 493 T C 0.105 174.851 174.700 0.077 0.000 0.966 493 T CA -0.089 62.080 62.100 0.116 0.000 1.060 493 T CB -0.064 68.909 68.868 0.176 0.000 0.927 493 T HN 0.229 nan 8.240 nan 0.000 0.485 494 T N 3.547 118.118 114.554 0.028 0.000 2.780 494 T HA 0.411 4.761 4.350 0.000 0.000 0.294 494 T C 0.022 174.613 174.700 -0.180 0.000 0.949 494 T CA -0.460 61.598 62.100 -0.069 0.000 1.074 494 T CB 0.542 69.376 68.868 -0.055 0.000 0.910 494 T HN 0.298 nan 8.240 nan 0.000 0.501 495 V N 4.329 123.980 119.914 -0.438 0.000 2.417 495 V HA 0.660 4.781 4.120 0.000 0.000 0.291 495 V C 0.096 175.856 176.094 -0.557 0.000 1.024 495 V CA -0.742 61.166 62.300 -0.653 0.000 0.861 495 V CB 1.502 32.759 31.823 -0.944 0.000 0.985 495 V HN 1.061 nan 8.190 nan 0.000 0.436 496 S N 4.428 119.910 115.700 -0.363 0.000 2.548 496 S HA 0.920 5.391 4.470 0.000 0.000 0.286 496 S C -1.171 173.360 174.600 -0.115 0.000 1.098 496 S CA -0.797 57.248 58.200 -0.259 0.000 0.930 496 S CB 2.048 65.100 63.200 -0.246 0.000 1.070 496 S HN 0.839 nan 8.310 nan 0.000 0.480 497 Y N -1.379 118.838 120.300 -0.138 0.000 2.571 497 Y HA 0.813 5.363 4.550 0.000 0.000 0.341 497 Y C -1.102 174.737 175.900 -0.101 0.000 1.076 497 Y CA -1.070 56.966 58.100 -0.107 0.000 1.029 497 Y CB 1.324 39.705 38.460 -0.132 0.000 1.308 497 Y HN 0.681 nan 8.280 nan 0.000 0.461 498 E N 3.452 123.681 120.200 0.049 0.000 2.260 498 E HA 0.600 4.950 4.350 0.000 0.000 0.266 498 E C -1.537 175.100 176.600 0.060 0.000 0.887 498 E CA -0.614 55.794 56.400 0.015 0.000 0.777 498 E CB 2.719 32.402 29.700 -0.029 0.000 1.205 498 E HN 0.666 nan 8.360 nan 0.000 0.414 499 I N 1.911 122.518 120.570 0.061 0.000 2.534 499 I HA 0.558 4.728 4.170 0.000 0.000 0.288 499 I C -0.412 175.712 176.117 0.011 0.000 1.077 499 I CA -0.821 60.496 61.300 0.028 0.000 1.051 499 I CB 1.940 39.933 38.000 -0.013 0.000 1.234 499 I HN 0.468 nan 8.210 nan 0.000 0.425 500 A N 3.554 126.378 122.820 0.007 0.000 2.311 500 A HA 0.842 5.162 4.320 0.000 0.000 0.334 500 A C 0.809 178.393 177.584 0.001 0.000 1.139 500 A CA 0.085 52.123 52.037 0.003 0.000 0.830 500 A CB 1.198 20.199 19.000 0.002 0.000 1.234 500 A HN 1.281 nan 8.150 nan 0.000 0.483 501 G N 0.434 109.235 108.800 0.001 0.000 2.157 501 G HA2 -0.214 3.747 3.960 0.000 0.000 0.248 501 G HA3 -0.214 3.747 3.960 0.000 0.000 0.248 501 G C 0.117 175.018 174.900 0.001 0.000 0.979 501 G CA 0.185 45.286 45.100 0.001 0.000 0.650 501 G HN 0.816 nan 8.290 nan 0.000 0.529 502 N N 0.713 119.413 118.700 -0.001 0.000 2.354 502 N HA 0.354 5.094 4.740 0.000 0.000 0.246 502 N C 0.664 176.176 175.510 0.004 0.000 1.285 502 N CA 0.306 53.357 53.050 0.000 0.000 0.925 502 N CB 0.451 38.934 38.487 -0.007 0.000 1.174 502 N HN 0.251 nan 8.380 nan 0.000 0.478 503 S N 1.789 117.494 115.700 0.008 0.000 2.558 503 S HA 0.096 4.566 4.470 0.000 0.000 0.288 503 S C -1.971 172.633 174.600 0.006 0.000 1.318 503 S CA -0.660 57.545 58.200 0.009 0.000 1.056 503 S CB 0.254 63.461 63.200 0.013 0.000 0.853 503 S HN 0.459 nan 8.310 nan 0.000 0.505 504 P HA 0.197 nan 4.420 nan 0.000 0.276 504 P C -0.637 176.667 177.300 0.006 0.000 1.244 504 P CA -0.407 62.696 63.100 0.005 0.000 0.801 504 P CB 0.283 31.986 31.700 0.004 0.000 1.006 505 N N -1.722 116.982 118.700 0.005 0.000 2.725 505 N HA -0.164 4.576 4.740 0.000 0.000 0.251 505 N C -0.102 175.413 175.510 0.007 0.000 1.031 505 N CA 1.409 54.463 53.050 0.006 0.000 0.720 505 N CB -1.760 36.731 38.487 0.006 0.000 0.930 505 N HN 0.706 nan 8.380 nan 0.000 0.543 506 A N -0.349 122.475 122.820 0.007 0.000 2.504 506 A HA 0.794 5.115 4.320 0.000 0.000 0.285 506 A C -0.824 176.763 177.584 0.006 0.000 1.261 506 A CA -0.616 51.426 52.037 0.008 0.000 0.741 506 A CB 1.819 20.825 19.000 0.010 0.000 1.327 506 A HN 0.054 nan 8.150 nan 0.000 0.441 507 E N 0.875 121.080 120.200 0.008 0.000 2.234 507 E HA 0.500 4.850 4.350 0.000 0.000 0.266 507 E C -1.237 175.370 176.600 0.011 0.000 0.877 507 E CA -0.774 55.628 56.400 0.004 0.000 0.758 507 E CB 2.061 31.767 29.700 0.010 0.000 1.170 507 E HN 0.455 nan 8.360 nan 0.000 0.415 508 R N 0.756 121.253 120.500 -0.005 0.000 2.561 508 R HA 0.430 4.770 4.340 0.000 0.000 0.297 508 R C 0.140 176.458 176.300 0.030 0.000 0.969 508 R CA -0.843 55.270 56.100 0.021 0.000 0.879 508 R CB 1.951 32.254 30.300 0.005 0.000 1.178 508 R HN 0.647 nan 8.270 nan 0.000 0.445 509 G N 1.481 110.332 108.800 0.085 0.000 2.491 509 G HA2 0.261 4.221 3.960 0.000 0.000 0.238 509 G HA3 0.261 4.221 3.960 0.000 0.000 0.238 509 G C -1.011 173.886 174.900 -0.004 0.000 1.277 509 G CA 0.170 45.287 45.100 0.029 0.000 0.851 509 G HN 0.390 nan 8.290 nan 0.000 0.573 510 F N 2.179 121.771 119.950 -0.597 0.000 2.730 510 F HA 0.491 5.019 4.527 0.000 0.000 0.335 510 F C -0.722 174.750 175.800 -0.547 0.000 1.212 510 F CA -1.042 56.694 58.000 -0.440 0.000 1.016 510 F CB 1.083 39.920 39.000 -0.271 0.000 1.290 510 F HN 0.653 nan 8.300 nan 0.000 0.495 511 H N 4.622 123.643 119.070 -0.082 0.000 2.980 511 H HA 0.596 5.153 4.556 0.000 0.000 0.367 511 H C -0.831 174.458 175.328 -0.065 0.000 1.206 511 H CA -1.090 54.869 56.048 -0.148 0.000 1.126 511 H CB 2.079 31.629 29.762 -0.353 0.000 1.838 511 H HN 0.381 nan 8.280 nan 0.000 0.552 512 I N 2.817 123.442 120.570 0.091 0.000 2.352 512 I HA 0.126 4.296 4.170 0.000 0.000 0.290 512 I C 0.220 176.427 176.117 0.149 0.000 1.036 512 I CA -0.045 61.324 61.300 0.115 0.000 1.336 512 I CB 0.201 38.251 38.000 0.084 0.000 1.407 512 I HN 0.456 nan 8.210 nan 0.000 0.497 513 H N 4.600 123.675 119.070 0.009 0.000 2.508 513 H HA 0.138 4.694 4.556 0.000 0.000 0.344 513 H C 0.611 175.866 175.328 -0.121 0.000 1.192 513 H CA -0.532 55.524 56.048 0.014 0.000 1.290 513 H CB 2.122 31.919 29.762 0.059 0.000 1.571 513 H HN 0.627 nan 8.280 nan 0.000 0.555 514 E N 1.403 121.517 120.200 -0.143 0.000 2.077 514 E HA -0.108 4.243 4.350 0.000 0.000 0.193 514 E C -0.493 175.766 176.600 -0.568 0.000 0.989 514 E CA 1.090 57.198 56.400 -0.485 0.000 0.800 514 E CB 0.283 29.454 29.700 -0.882 0.000 0.746 514 E HN 0.232 nan 8.360 nan 0.000 0.452 515 F N -0.979 118.968 119.950 -0.004 0.000 2.480 515 F HA 0.430 4.958 4.527 0.000 0.000 0.329 515 F C 0.910 176.685 175.800 -0.041 0.000 1.091 515 F CA -0.888 57.091 58.000 -0.035 0.000 0.972 515 F CB 1.840 40.836 39.000 -0.007 0.000 1.150 515 F HN -0.165 nan 8.300 nan 0.000 0.467 516 G N 1.040 109.923 108.800 0.138 0.000 3.709 516 G HA2 0.097 4.057 3.960 0.000 0.000 0.272 516 G HA3 0.097 4.057 3.960 0.000 0.000 0.272 516 G C -0.777 174.156 174.900 0.054 0.000 1.259 516 G CA -0.106 45.026 45.100 0.053 0.000 1.512 516 G HN 0.488 nan 8.290 nan 0.000 0.625 517 D N 0.683 121.134 120.400 0.085 0.000 2.440 517 D HA 0.460 5.100 4.640 0.000 0.000 0.239 517 D C 0.611 176.927 176.300 0.027 0.000 1.084 517 D CA -0.704 53.317 54.000 0.035 0.000 0.843 517 D CB 1.598 42.401 40.800 0.005 0.000 1.097 517 D HN 0.049 nan 8.370 nan 0.000 0.531 518 A N 2.889 125.714 122.820 0.008 0.000 2.460 518 A HA 0.103 4.423 4.320 0.000 0.000 0.258 518 A C 1.561 179.144 177.584 -0.003 0.000 1.300 518 A CA 0.177 52.217 52.037 0.004 0.000 0.913 518 A CB -0.355 18.646 19.000 0.002 0.000 1.031 518 A HN 0.567 nan 8.150 nan 0.000 0.512 519 T N -2.759 111.790 114.554 -0.007 0.000 3.035 519 T HA -0.019 4.331 4.350 0.000 0.000 0.268 519 T C 0.638 175.333 174.700 -0.008 0.000 1.109 519 T CA 1.150 63.243 62.100 -0.012 0.000 1.119 519 T CB -0.268 68.587 68.868 -0.022 0.000 0.900 519 T HN 0.331 nan 8.240 nan 0.000 0.503 520 N N 0.677 119.374 118.700 -0.004 0.000 2.752 520 N HA 0.417 5.157 4.740 0.000 0.000 0.260 520 N C 0.755 176.266 175.510 0.002 0.000 1.562 520 N CA 0.490 53.540 53.050 -0.001 0.000 0.788 520 N CB 0.501 38.989 38.487 0.001 0.000 1.192 520 N HN 0.420 nan 8.380 nan 0.000 0.503 521 G N 1.222 110.021 108.800 -0.002 0.000 2.634 521 G HA2 -0.366 3.594 3.960 0.000 0.000 0.309 521 G HA3 -0.366 3.594 3.960 0.000 0.000 0.309 521 G C 0.828 175.721 174.900 -0.011 0.000 1.265 521 G CA 0.529 45.625 45.100 -0.006 0.000 0.998 521 G HN 0.566 nan 8.290 nan 0.000 0.551 522 c N 0.381 118.968 118.600 -0.022 0.000 2.791 522 c HA 0.426 4.997 4.570 0.000 0.000 0.270 522 c C 2.802 176.879 174.090 -0.022 0.000 1.257 522 c CA 0.506 56.808 56.329 -0.045 0.000 1.699 522 c CB -0.840 41.616 42.510 -0.090 0.000 1.904 522 c HN 0.516 nan 8.230 nan 0.000 0.603 523 V N 2.035 121.955 119.914 0.009 0.000 2.358 523 V HA -0.147 3.973 4.120 0.000 0.000 0.246 523 V C 2.413 178.550 176.094 0.072 0.000 1.047 523 V CA 2.612 64.937 62.300 0.041 0.000 1.035 523 V CB -0.708 31.136 31.823 0.035 0.000 0.658 523 V HN 0.705 nan 8.190 nan 0.000 0.452 524 S N 0.753 116.487 115.700 0.057 0.000 2.607 524 S HA 0.122 4.593 4.470 0.000 0.000 0.224 524 S C 1.868 176.562 174.600 0.156 0.000 0.969 524 S CA 0.708 58.953 58.200 0.074 0.000 0.927 524 S CB -0.192 63.021 63.200 0.022 0.000 0.772 524 S HN 0.527 nan 8.310 nan 0.000 0.533 525 A N 1.562 124.467 122.820 0.142 0.000 2.121 525 A HA 0.470 4.790 4.320 0.000 0.000 0.218 525 A C 1.597 179.377 177.584 0.327 0.000 1.154 525 A CA 0.765 52.920 52.037 0.196 0.000 0.679 525 A CB -1.289 17.740 19.000 0.048 0.000 0.795 525 A HN 1.430 nan 8.150 nan 0.000 0.458 526 G N -1.060 107.943 108.800 0.339 0.000 2.693 526 G HA2 -0.139 3.821 3.960 0.000 0.000 0.226 526 G HA3 -0.139 3.821 3.960 0.000 0.000 0.226 526 G C -2.600 172.478 174.900 0.297 0.000 1.354 526 G CA -0.234 45.077 45.100 0.351 0.000 0.873 526 G HN 0.506 nan 8.290 nan 0.000 0.562 527 P HA 0.286 nan 4.420 nan 0.000 0.282 527 P C -0.123 177.084 177.300 -0.154 0.000 1.287 527 P CA -0.481 62.622 63.100 0.004 0.000 0.792 527 P CB 0.351 31.985 31.700 -0.109 0.000 1.163 528 H N -0.879 117.875 119.070 -0.527 0.000 3.001 528 H HA -0.013 4.543 4.556 0.000 0.000 0.334 528 H C 0.078 175.191 175.328 -0.357 0.000 1.034 528 H CA -0.561 55.139 56.048 -0.580 0.000 1.420 528 H CB -0.069 29.425 29.762 -0.447 0.000 1.405 528 H HN 0.287 nan 8.280 nan 0.000 0.593 529 F N 3.639 123.441 119.950 -0.246 0.000 2.557 529 F HA -0.033 4.494 4.527 0.000 0.000 0.384 529 F C 0.288 175.950 175.800 -0.230 0.000 1.057 529 F CA -0.388 57.465 58.000 -0.245 0.000 1.169 529 F CB -0.127 38.763 39.000 -0.183 0.000 1.070 529 F HN 0.500 nan 8.300 nan 0.000 0.554 530 N N 7.839 126.192 118.700 -0.579 0.000 2.673 530 N HA 0.295 5.035 4.740 0.000 0.000 0.265 530 N C -2.151 173.033 175.510 -0.543 0.000 1.709 530 N CA -1.357 51.374 53.050 -0.532 0.000 0.792 530 N CB 0.523 38.724 38.487 -0.477 0.000 1.286 530 N HN 0.237 nan 8.380 nan 0.000 0.506 531 P HA -0.018 nan 4.420 nan 0.000 0.220 531 P C 0.443 177.447 177.300 -0.493 0.000 1.148 531 P CA 0.857 63.532 63.100 -0.708 0.000 0.803 531 P CB -0.008 31.096 31.700 -0.994 0.000 0.782 532 F N 0.028 119.867 119.950 -0.185 0.000 2.732 532 F HA 0.280 4.808 4.527 0.000 0.000 0.303 532 F C 0.990 176.750 175.800 -0.067 0.000 1.110 532 F CA -0.605 57.333 58.000 -0.103 0.000 1.355 532 F CB -0.699 38.246 39.000 -0.091 0.000 1.081 532 F HN -0.173 nan 8.300 nan 0.000 0.565 533 K N 0.507 120.932 120.400 0.042 0.000 3.150 533 K HA -0.181 4.139 4.320 0.000 0.000 0.267 533 K C -0.281 176.363 176.600 0.073 0.000 1.028 533 K CA 0.295 56.602 56.287 0.033 0.000 0.753 533 K CB -1.050 31.465 32.500 0.024 0.000 1.288 533 K HN 0.095 nan 8.250 nan 0.000 0.473 534 K N 0.428 120.900 120.400 0.120 0.000 2.168 534 K HA 0.332 4.653 4.320 0.000 0.000 0.239 534 K C 0.883 177.565 176.600 0.138 0.000 0.999 534 K CA -0.362 55.988 56.287 0.106 0.000 0.900 534 K CB 0.856 33.410 32.500 0.091 0.000 1.111 534 K HN 0.275 nan 8.250 nan 0.000 0.452 535 T N -1.947 112.614 114.554 0.011 0.000 2.849 535 T HA 0.117 4.467 4.350 0.000 0.000 0.284 535 T C 0.296 174.740 174.700 -0.427 0.000 1.004 535 T CA -0.446 61.617 62.100 -0.062 0.000 1.021 535 T CB 0.494 69.332 68.868 -0.049 0.000 1.013 535 T HN 0.507 nan 8.240 nan 0.000 0.527 536 H N -0.260 118.410 119.070 -0.668 0.000 2.928 536 H HA 0.512 5.068 4.556 0.000 0.000 0.338 536 H C 0.494 175.608 175.328 -0.358 0.000 1.047 536 H CA 1.421 56.980 56.048 -0.815 0.000 1.435 536 H CB -0.193 29.335 29.762 -0.391 0.000 1.428 536 H HN 1.025 nan 8.280 nan 0.000 0.590 537 G N 1.962 110.226 108.800 -0.894 0.000 2.782 537 G HA2 0.590 4.550 3.960 0.000 0.000 0.304 537 G HA3 0.590 4.550 3.960 0.000 0.000 0.304 537 G C -1.243 173.383 174.900 -0.456 0.000 1.315 537 G CA -0.435 44.362 45.100 -0.504 0.000 0.791 537 G HN 0.875 nan 8.290 nan 0.000 0.519 538 A N -0.113 122.568 122.820 -0.231 0.000 2.322 538 A HA 0.675 4.995 4.320 0.000 0.000 0.269 538 A C -1.168 176.339 177.584 -0.128 0.000 1.094 538 A CA -0.961 50.988 52.037 -0.146 0.000 0.807 538 A CB 0.654 19.600 19.000 -0.090 0.000 1.047 538 A HN 0.302 nan 8.150 nan 0.000 0.487 539 P HA -0.153 nan 4.420 nan 0.000 0.216 539 P C 1.297 178.563 177.300 -0.058 0.000 1.150 539 P CA 2.288 65.335 63.100 -0.088 0.000 0.843 539 P CB -0.070 31.541 31.700 -0.147 0.000 0.787 540 T N -5.276 109.243 114.554 -0.058 0.000 3.129 540 T HA 0.070 4.420 4.350 0.000 0.000 0.251 540 T C 0.405 175.082 174.700 -0.038 0.000 1.117 540 T CA -0.166 61.913 62.100 -0.035 0.000 1.034 540 T CB -0.612 68.238 68.868 -0.029 0.000 0.968 540 T HN -0.059 nan 8.240 nan 0.000 0.526 541 D N 2.030 122.397 120.400 -0.056 0.000 2.345 541 D HA 0.148 4.788 4.640 0.000 0.000 0.247 541 D C 1.035 177.305 176.300 -0.050 0.000 1.108 541 D CA -0.287 53.677 54.000 -0.059 0.000 0.894 541 D CB 1.462 42.210 40.800 -0.086 0.000 1.203 541 D HN 0.363 nan 8.370 nan 0.000 0.430 542 E N 1.040 121.215 120.200 -0.043 0.000 2.152 542 E HA -0.058 4.292 4.350 0.000 0.000 0.192 542 E C -0.143 176.430 176.600 -0.045 0.000 0.983 542 E CA 0.533 56.910 56.400 -0.039 0.000 0.818 542 E CB 0.436 30.114 29.700 -0.038 0.000 0.758 542 E HN 0.148 nan 8.360 nan 0.000 0.467 543 V N 3.314 123.194 119.914 -0.056 0.000 2.334 543 V HA 0.310 4.430 4.120 0.000 0.000 0.267 543 V C -0.163 175.868 176.094 -0.105 0.000 1.040 543 V CA -0.164 62.099 62.300 -0.062 0.000 0.866 543 V CB 0.374 32.162 31.823 -0.058 0.000 1.019 543 V HN 0.253 nan 8.190 nan 0.000 0.468 544 R N 2.106 122.548 120.500 -0.097 0.000 2.712 544 R HA 0.525 4.866 4.340 0.000 0.000 0.272 544 R C -1.087 175.174 176.300 -0.065 0.000 1.032 544 R CA -1.070 54.925 56.100 -0.176 0.000 0.874 544 R CB 1.274 31.485 30.300 -0.149 0.000 1.256 544 R HN 0.598 nan 8.270 nan 0.000 0.468 545 H N 0.040 119.082 119.070 -0.046 0.000 2.707 545 H HA 0.055 4.611 4.556 0.000 0.000 0.359 545 H C 1.205 176.509 175.328 -0.040 0.000 1.113 545 H CA -0.458 55.568 56.048 -0.036 0.000 1.422 545 H CB 1.482 31.258 29.762 0.024 0.000 1.443 545 H HN 0.296 nan 8.280 nan 0.000 0.591 546 V N 2.894 122.819 119.914 0.018 0.000 2.317 546 V HA -0.274 3.846 4.120 0.000 0.000 0.251 546 V C 2.285 178.444 176.094 0.108 0.000 1.065 546 V CA 2.408 64.706 62.300 -0.003 0.000 1.049 546 V CB -0.715 30.945 31.823 -0.272 0.000 0.651 546 V HN 1.086 nan 8.190 nan 0.000 0.450 547 G N -0.975 107.905 108.800 0.133 0.000 2.920 547 G HA2 -0.059 3.901 3.960 0.000 0.000 0.208 547 G HA3 -0.059 3.901 3.960 0.000 0.000 0.208 547 G C 0.168 175.151 174.900 0.137 0.000 1.159 547 G CA -0.104 45.100 45.100 0.173 0.000 0.784 547 G HN 0.455 nan 8.290 nan 0.000 0.535 548 D N 0.770 121.252 120.400 0.136 0.000 2.338 548 D HA 0.252 4.892 4.640 0.000 0.000 0.255 548 D C 1.021 177.372 176.300 0.085 0.000 1.237 548 D CA 0.232 54.312 54.000 0.134 0.000 0.883 548 D CB 1.129 41.914 40.800 -0.025 0.000 1.087 548 D HN 0.150 nan 8.370 nan 0.000 0.485 549 M N 1.147 120.805 119.600 0.097 0.000 2.484 549 M HA 0.233 4.713 4.480 0.000 0.000 0.307 549 M C 1.111 177.382 176.300 -0.048 0.000 1.149 549 M CA -0.373 54.910 55.300 -0.029 0.000 0.972 549 M CB 0.655 33.274 32.600 0.032 0.000 1.400 549 M HN 0.509 nan 8.290 nan 0.000 0.508 550 G N 2.031 110.852 108.800 0.035 0.000 2.528 550 G HA2 -0.231 3.729 3.960 0.000 0.000 0.262 550 G HA3 -0.231 3.729 3.960 0.000 0.000 0.262 550 G C -0.470 174.453 174.900 0.038 0.000 1.200 550 G CA -0.570 44.542 45.100 0.021 0.000 0.951 550 G HN 0.471 nan 8.290 nan 0.000 0.566 551 N N 0.265 118.964 118.700 -0.001 0.000 2.417 551 N HA 0.566 5.307 4.740 0.000 0.000 0.300 551 N C 0.217 175.683 175.510 -0.072 0.000 1.102 551 N CA 0.278 53.320 53.050 -0.014 0.000 0.886 551 N CB 1.951 40.439 38.487 0.001 0.000 1.203 551 N HN 1.191 nan 8.380 nan 0.000 0.496 552 V N -1.022 118.802 119.914 -0.150 0.000 2.532 552 V HA 0.534 4.654 4.120 0.000 0.000 0.295 552 V C 0.177 176.227 176.094 -0.075 0.000 1.041 552 V CA -0.830 61.351 62.300 -0.198 0.000 0.926 552 V CB 1.294 32.765 31.823 -0.588 0.000 0.992 552 V HN 0.397 nan 8.190 nan 0.000 0.457 553 K N 2.661 123.064 120.400 0.004 0.000 2.205 553 K HA 0.546 4.867 4.320 0.000 0.000 0.279 553 K C 0.207 176.818 176.600 0.019 0.000 1.027 553 K CA -0.142 56.153 56.287 0.015 0.000 0.932 553 K CB 1.474 33.992 32.500 0.031 0.000 1.032 553 K HN 1.035 nan 8.250 nan 0.000 0.466 554 T N -0.931 113.627 114.554 0.007 0.000 2.888 554 T HA 0.264 4.614 4.350 0.000 0.000 0.284 554 T C -0.162 174.543 174.700 0.008 0.000 1.017 554 T CA -1.096 61.008 62.100 0.007 0.000 1.022 554 T CB 1.332 70.200 68.868 -0.001 0.000 1.013 554 T HN 0.597 nan 8.240 nan 0.000 0.465 555 D N 0.854 121.258 120.400 0.007 0.000 2.511 555 D HA 0.125 4.765 4.640 0.000 0.000 0.276 555 D C 1.385 177.687 176.300 0.003 0.000 1.220 555 D CA -0.686 53.316 54.000 0.004 0.000 1.077 555 D CB 0.378 41.179 40.800 0.001 0.000 1.126 555 D HN 0.642 nan 8.370 nan 0.000 0.583 556 E N -0.203 119.998 120.200 0.001 0.000 2.338 556 E HA -0.197 4.154 4.350 0.000 0.000 0.197 556 E C 0.259 176.860 176.600 0.001 0.000 1.007 556 E CA 0.875 57.276 56.400 0.001 0.000 0.849 556 E CB -0.812 28.889 29.700 0.001 0.000 0.774 556 E HN 0.586 nan 8.360 nan 0.000 0.506 557 N N 0.109 118.809 118.700 -0.000 0.000 2.230 557 N HA 0.192 4.932 4.740 0.000 0.000 0.202 557 N C 0.585 176.095 175.510 0.000 0.000 1.119 557 N CA 0.272 53.321 53.050 -0.000 0.000 0.851 557 N CB 0.949 39.434 38.487 -0.002 0.000 0.990 557 N HN 0.341 nan 8.380 nan 0.000 0.497 558 G N 0.430 109.230 108.800 0.001 0.000 2.143 558 G HA2 -0.246 3.715 3.960 0.000 0.000 0.249 558 G HA3 -0.246 3.715 3.960 0.000 0.000 0.249 558 G C -0.118 174.783 174.900 0.001 0.000 0.981 558 G CA -0.151 44.950 45.100 0.001 0.000 0.665 558 G HN 0.149 nan 8.290 nan 0.000 0.528 559 V N 0.752 120.667 119.914 0.001 0.000 2.439 559 V HA 0.763 4.883 4.120 0.000 0.000 0.282 559 V C 0.660 176.762 176.094 0.014 0.000 1.039 559 V CA -0.064 62.238 62.300 0.003 0.000 0.913 559 V CB 1.601 33.422 31.823 -0.003 0.000 0.983 559 V HN 1.136 nan 8.190 nan 0.000 0.460 560 A N 5.321 128.160 122.820 0.032 0.000 2.303 560 A HA 0.797 5.118 4.320 0.000 0.000 0.320 560 A C -0.350 177.305 177.584 0.119 0.000 1.192 560 A CA -0.621 51.474 52.037 0.096 0.000 0.821 560 A CB 0.811 19.856 19.000 0.074 0.000 1.188 560 A HN 0.790 nan 8.150 nan 0.000 0.492 561 K N 2.447 122.853 120.400 0.010 0.000 2.535 561 K HA 0.641 4.961 4.320 0.000 0.000 0.250 561 K C -0.354 175.956 176.600 -0.483 0.000 0.948 561 K CA -0.014 56.115 56.287 -0.263 0.000 0.796 561 K CB 1.895 34.299 32.500 -0.160 0.000 1.216 561 K HN 1.312 nan 8.250 nan 0.000 0.432 562 G N 0.749 108.901 108.800 -1.080 0.000 2.340 562 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 562 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 562 G C -1.703 172.738 174.900 -0.764 0.000 1.291 562 G CA -0.388 44.276 45.100 -0.727 0.000 0.841 562 G HN 0.798 nan 8.290 nan 0.000 0.500 563 S N -1.386 114.176 115.700 -0.231 0.000 2.547 563 S HA 0.899 5.369 4.470 0.000 0.000 0.270 563 S C -1.092 173.570 174.600 0.104 0.000 1.150 563 S CA -0.560 57.554 58.200 -0.142 0.000 0.850 563 S CB 1.836 64.928 63.200 -0.180 0.000 1.118 563 S HN 2.161 nan 8.310 nan 0.000 0.461 564 F N -1.454 118.548 119.950 0.086 0.000 2.713 564 F HA 0.780 5.308 4.527 0.001 0.000 0.311 564 F C -1.326 174.523 175.800 0.083 0.000 1.141 564 F CA -1.184 56.871 58.000 0.091 0.000 0.939 564 F CB 1.014 40.091 39.000 0.128 0.000 1.325 564 F HN 0.635 nan 8.300 nan 0.000 0.453 565 K N 0.769 121.345 120.400 0.295 0.000 2.123 565 K HA 0.554 4.874 4.320 0.000 0.000 0.259 565 K C -1.789 175.007 176.600 0.326 0.000 0.960 565 K CA -0.737 55.676 56.287 0.211 0.000 0.872 565 K CB 1.962 34.540 32.500 0.130 0.000 1.079 565 K HN 0.790 nan 8.250 nan 0.000 0.440 566 D N -0.304 120.254 120.400 0.263 0.000 2.934 566 D HA 0.187 4.827 4.640 0.000 0.000 0.230 566 D C -0.384 176.020 176.300 0.174 0.000 1.204 566 D CA -0.322 53.832 54.000 0.257 0.000 0.873 566 D CB 1.836 42.853 40.800 0.362 0.000 1.645 566 D HN 0.267 nan 8.370 nan 0.000 0.502 567 S N 1.948 117.729 115.700 0.135 0.000 2.540 567 S HA 0.182 4.652 4.470 0.000 0.000 0.218 567 S C 1.400 176.067 174.600 0.111 0.000 0.977 567 S CA -0.195 58.069 58.200 0.107 0.000 0.918 567 S CB 0.141 63.387 63.200 0.076 0.000 0.806 567 S HN 0.520 nan 8.310 nan 0.000 0.496 568 L N 0.556 121.857 121.223 0.130 0.000 2.357 568 L HA 0.339 4.679 4.340 0.000 0.000 0.211 568 L C 0.222 177.192 176.870 0.166 0.000 1.075 568 L CA 0.480 55.409 54.840 0.147 0.000 0.830 568 L CB -0.000 42.144 42.059 0.142 0.000 0.996 568 L HN 0.214 nan 8.230 nan 0.000 0.467 569 I N 1.278 121.956 120.570 0.179 0.000 2.533 569 I HA 0.011 4.181 4.170 0.000 0.000 0.284 569 I C -0.052 176.153 176.117 0.147 0.000 1.109 569 I CA 0.621 62.033 61.300 0.186 0.000 1.412 569 I CB 0.375 38.522 38.000 0.245 0.000 1.396 569 I HN 0.074 nan 8.210 nan 0.000 0.543 570 K N 6.281 126.745 120.400 0.107 0.000 2.435 570 K HA 0.505 4.825 4.320 0.000 0.000 0.251 570 K C -0.137 176.466 176.600 0.004 0.000 0.954 570 K CA -0.785 55.545 56.287 0.071 0.000 0.820 570 K CB 2.502 35.053 32.500 0.085 0.000 1.292 570 K HN 0.484 nan 8.250 nan 0.000 0.436 571 L N 1.997 123.218 121.223 -0.003 0.000 2.693 571 L HA 0.377 4.717 4.340 0.000 0.000 0.235 571 L C -0.155 176.701 176.870 -0.024 0.000 1.127 571 L CA 0.178 54.991 54.840 -0.045 0.000 0.914 571 L CB 0.097 42.140 42.059 -0.026 0.000 1.193 571 L HN 0.428 nan 8.230 nan 0.000 0.502 572 I N -0.425 120.147 120.570 0.003 0.000 2.569 572 I HA 0.660 4.831 4.170 0.000 0.000 0.290 572 I C 0.378 176.511 176.117 0.027 0.000 1.088 572 I CA -0.644 60.664 61.300 0.013 0.000 1.047 572 I CB 1.967 39.980 38.000 0.022 0.000 1.237 572 I HN 0.075 nan 8.210 nan 0.000 0.421 573 G N 6.402 115.216 108.800 0.024 0.000 2.660 573 G HA2 -0.112 3.848 3.960 0.000 0.000 0.247 573 G HA3 -0.112 3.848 3.960 0.000 0.000 0.247 573 G C -2.417 172.507 174.900 0.041 0.000 1.328 573 G CA -0.389 44.734 45.100 0.037 0.000 0.884 573 G HN 0.475 nan 8.290 nan 0.000 0.531 574 P HA 0.023 nan 4.420 nan 0.000 0.229 574 P C 1.425 178.770 177.300 0.076 0.000 1.160 574 P CA 2.146 65.280 63.100 0.056 0.000 0.777 574 P CB -0.102 31.635 31.700 0.063 0.000 0.814 575 T N -4.250 110.365 114.554 0.101 0.000 3.186 575 T HA 0.152 4.502 4.350 0.000 0.000 0.257 575 T C 0.737 175.539 174.700 0.169 0.000 1.029 575 T CA -0.388 61.818 62.100 0.176 0.000 0.916 575 T CB -0.789 68.149 68.868 0.117 0.000 1.041 575 T HN -0.044 nan 8.240 nan 0.000 0.562 576 S N 1.455 117.183 115.700 0.046 0.000 2.558 576 S HA 0.094 4.564 4.470 0.000 0.000 0.293 576 S C 1.438 175.937 174.600 -0.169 0.000 1.292 576 S CA -0.099 58.077 58.200 -0.039 0.000 1.063 576 S CB 0.520 63.687 63.200 -0.056 0.000 0.831 576 S HN 0.641 nan 8.310 nan 0.000 0.499 577 V N 3.982 123.760 119.914 -0.226 0.000 3.649 577 V HA 0.314 4.434 4.120 0.000 0.000 0.275 577 V C 0.535 176.411 176.094 -0.365 0.000 1.281 577 V CA -0.142 61.922 62.300 -0.394 0.000 1.143 577 V CB -0.495 31.100 31.823 -0.380 0.000 0.892 577 V HN 0.565 nan 8.190 nan 0.000 0.441 578 V N 2.788 122.539 119.914 -0.271 0.000 2.540 578 V HA 0.495 4.616 4.120 0.000 0.000 0.297 578 V C 1.697 177.684 176.094 -0.177 0.000 1.024 578 V CA 1.428 63.602 62.300 -0.209 0.000 1.105 578 V CB -0.228 31.513 31.823 -0.137 0.000 0.938 578 V HN 0.937 nan 8.190 nan 0.000 0.482 579 G N 4.271 112.984 108.800 -0.145 0.000 2.176 579 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 579 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 579 G C 0.394 175.224 174.900 -0.118 0.000 0.979 579 G CA 0.339 45.376 45.100 -0.105 0.000 0.641 579 G HN 0.627 nan 8.290 nan 0.000 0.530 580 R N -0.216 120.171 120.500 -0.190 0.000 2.748 580 R HA 0.797 5.138 4.340 0.000 0.000 0.220 580 R C -0.113 176.122 176.300 -0.109 0.000 1.404 580 R CA -0.177 55.804 56.100 -0.199 0.000 1.039 580 R CB 0.549 30.604 30.300 -0.409 0.000 1.904 580 R HN 0.168 nan 8.270 nan 0.000 0.529 581 S N -0.241 115.419 115.700 -0.067 0.000 2.568 581 S HA 0.439 4.910 4.470 0.000 0.000 0.293 581 S C -0.928 173.682 174.600 0.018 0.000 1.089 581 S CA -0.792 57.402 58.200 -0.010 0.000 0.945 581 S CB 2.331 65.538 63.200 0.013 0.000 1.077 581 S HN 0.210 nan 8.310 nan 0.000 0.485 582 V N 2.320 122.255 119.914 0.035 0.000 2.472 582 V HA 0.586 4.706 4.120 0.000 0.000 0.290 582 V C -0.537 175.547 176.094 -0.017 0.000 1.037 582 V CA -0.512 61.806 62.300 0.032 0.000 0.908 582 V CB 1.572 33.450 31.823 0.092 0.000 0.985 582 V HN 0.659 nan 8.190 nan 0.000 0.454 583 V N 5.539 125.421 119.914 -0.053 0.000 2.604 583 V HA 0.527 4.648 4.120 0.000 0.000 0.305 583 V C -0.517 175.548 176.094 -0.049 0.000 1.043 583 V CA -0.635 61.563 62.300 -0.170 0.000 0.888 583 V CB 1.958 33.469 31.823 -0.519 0.000 0.995 583 V HN 0.727 nan 8.190 nan 0.000 0.429 584 I N 3.955 124.500 120.570 -0.042 0.000 2.377 584 I HA 0.495 4.665 4.170 0.000 0.000 0.293 584 I C -0.001 176.042 176.117 -0.123 0.000 0.987 584 I CA 0.261 61.586 61.300 0.042 0.000 1.185 584 I CB 0.934 38.974 38.000 0.066 0.000 1.341 584 I HN 0.624 nan 8.210 nan 0.000 0.455 585 H N 5.438 124.540 119.070 0.053 0.000 2.508 585 H HA 0.482 5.038 4.556 0.000 0.000 0.344 585 H C 0.304 175.657 175.328 0.041 0.000 1.192 585 H CA -0.116 55.971 56.048 0.066 0.000 1.290 585 H CB 1.843 31.674 29.762 0.115 0.000 1.571 585 H HN 0.722 nan 8.280 nan 0.000 0.555 586 A N 1.654 124.579 122.820 0.176 0.000 2.178 586 A HA 0.203 4.523 4.320 0.000 0.000 0.211 586 A C 1.205 178.849 177.584 0.099 0.000 1.157 586 A CA 0.825 52.924 52.037 0.103 0.000 0.780 586 A CB 0.028 19.074 19.000 0.077 0.000 0.828 586 A HN 0.646 nan 8.150 nan 0.000 0.476 587 G N -1.480 107.399 108.800 0.132 0.000 2.685 587 G HA2 0.490 4.450 3.960 0.000 0.000 0.298 587 G HA3 0.490 4.450 3.960 0.000 0.000 0.298 587 G C -0.767 174.181 174.900 0.080 0.000 1.277 587 G CA -0.566 44.586 45.100 0.087 0.000 0.986 587 G HN 0.245 nan 8.290 nan 0.000 0.487 588 Q N -0.080 119.753 119.800 0.054 0.000 2.314 588 Q HA 0.182 4.522 4.340 0.000 0.000 0.258 588 Q C -0.829 175.205 176.000 0.056 0.000 0.954 588 Q CA -0.475 55.358 55.803 0.050 0.000 0.890 588 Q CB 0.953 29.713 28.738 0.037 0.000 1.210 588 Q HN 0.456 nan 8.270 nan 0.000 0.410 589 D N 2.380 122.829 120.400 0.082 0.000 2.312 589 D HA -0.025 4.615 4.640 0.000 0.000 0.252 589 D C -0.096 176.271 176.300 0.112 0.000 1.150 589 D CA -0.265 53.815 54.000 0.132 0.000 0.870 589 D CB 1.056 42.005 40.800 0.248 0.000 1.153 589 D HN 0.651 nan 8.370 nan 0.000 0.457 590 D N 3.832 124.291 120.400 0.098 0.000 2.328 590 D HA -0.046 4.594 4.640 0.000 0.000 0.226 590 D C 1.218 177.569 176.300 0.086 0.000 1.066 590 D CA -0.119 53.924 54.000 0.071 0.000 0.861 590 D CB -0.501 40.325 40.800 0.042 0.000 0.912 590 D HN 0.557 nan 8.370 nan 0.000 0.521 591 L N -1.314 119.999 121.223 0.150 0.000 4.291 591 L HA -0.232 4.108 4.340 0.000 0.000 0.413 591 L C 1.331 178.222 176.870 0.035 0.000 1.162 591 L CA 0.218 55.098 54.840 0.068 0.000 0.961 591 L CB -2.032 40.032 42.059 0.008 0.000 2.095 591 L HN 0.433 nan 8.230 nan 0.000 0.838 592 G N -1.268 107.628 108.800 0.162 0.000 2.159 592 G HA2 -0.302 3.658 3.960 0.000 0.000 0.256 592 G HA3 -0.302 3.658 3.960 0.000 0.000 0.256 592 G C 0.528 175.443 174.900 0.026 0.000 0.977 592 G CA 0.571 45.727 45.100 0.092 0.000 0.652 592 G HN 0.262 nan 8.290 nan 0.000 0.531 593 K N 0.772 121.186 120.400 0.024 0.000 2.372 593 K HA 0.392 4.713 4.320 0.000 0.000 0.200 593 K C 1.557 178.162 176.600 0.008 0.000 1.022 593 K CA 0.364 56.655 56.287 0.007 0.000 1.125 593 K CB 0.175 32.676 32.500 0.003 0.000 0.855 593 K HN 0.540 nan 8.250 nan 0.000 0.524 594 G N 0.957 109.764 108.800 0.013 0.000 2.543 594 G HA2 0.069 4.029 3.960 0.000 0.000 0.290 594 G HA3 0.069 4.029 3.960 0.000 0.000 0.290 594 G C 0.270 175.171 174.900 0.002 0.000 1.310 594 G CA -0.425 44.679 45.100 0.007 0.000 1.025 594 G HN 0.213 nan 8.290 nan 0.000 0.502 595 D N -1.081 119.319 120.400 -0.000 0.000 2.349 595 D HA -0.030 4.611 4.640 0.000 0.000 0.224 595 D C 0.654 176.952 176.300 -0.004 0.000 1.029 595 D CA 0.425 54.424 54.000 -0.002 0.000 0.879 595 D CB -0.314 40.485 40.800 -0.001 0.000 0.906 595 D HN 0.250 nan 8.370 nan 0.000 0.528 596 T N -0.274 114.276 114.554 -0.006 0.000 2.902 596 T HA 0.247 4.598 4.350 0.000 0.000 0.283 596 T C 1.194 175.886 174.700 -0.013 0.000 1.009 596 T CA -0.834 61.260 62.100 -0.010 0.000 1.051 596 T CB 2.250 71.109 68.868 -0.014 0.000 0.999 596 T HN -0.013 nan 8.240 nan 0.000 0.474 597 E N 1.054 121.246 120.200 -0.014 0.000 2.160 597 E HA -0.246 4.105 4.350 0.000 0.000 0.195 597 E C 1.633 178.217 176.600 -0.027 0.000 0.991 597 E CA 0.984 57.374 56.400 -0.016 0.000 0.810 597 E CB -0.095 29.596 29.700 -0.014 0.000 0.742 597 E HN 0.713 nan 8.360 nan 0.000 0.466 598 E N 1.408 121.588 120.200 -0.033 0.000 2.118 598 E HA -0.196 4.154 4.350 0.000 0.000 0.195 598 E C 2.079 178.635 176.600 -0.073 0.000 0.992 598 E CA 1.361 57.728 56.400 -0.055 0.000 0.804 598 E CB -0.319 29.354 29.700 -0.045 0.000 0.741 598 E HN 0.171 nan 8.360 nan 0.000 0.458 599 S N -0.696 114.978 115.700 -0.044 0.000 2.383 599 S HA -0.113 4.358 4.470 0.000 0.000 0.229 599 S C 1.735 176.328 174.600 -0.013 0.000 1.030 599 S CA 1.188 59.369 58.200 -0.031 0.000 1.002 599 S CB -0.266 62.934 63.200 0.001 0.000 0.829 599 S HN 0.392 nan 8.310 nan 0.000 0.467 600 L N -0.205 121.013 121.223 -0.010 0.000 2.552 600 L HA 0.098 4.438 4.340 0.000 0.000 0.227 600 L C 2.170 179.049 176.870 0.015 0.000 1.146 600 L CA 0.620 55.467 54.840 0.011 0.000 0.858 600 L CB -0.098 41.960 42.059 -0.001 0.000 0.969 600 L HN 0.201 nan 8.230 nan 0.000 0.451 601 K N -0.746 119.618 120.400 -0.061 0.000 2.240 601 K HA 0.046 4.367 4.320 0.000 0.000 0.202 601 K C 1.768 178.141 176.600 -0.379 0.000 1.053 601 K CA 1.295 57.517 56.287 -0.109 0.000 0.973 601 K CB 0.190 32.616 32.500 -0.124 0.000 0.924 601 K HN 0.170 nan 8.250 nan 0.000 0.477 602 T N -3.999 110.261 114.554 -0.490 0.000 3.043 602 T HA 0.260 4.610 4.350 0.000 0.000 0.272 602 T C 1.314 175.554 174.700 -0.766 0.000 0.990 602 T CA 0.236 61.903 62.100 -0.723 0.000 0.897 602 T CB 0.878 69.529 68.868 -0.361 0.000 1.111 602 T HN 0.248 nan 8.240 nan 0.000 0.529 603 G N 2.683 111.091 108.800 -0.654 0.000 2.166 603 G HA2 -0.358 3.603 3.960 0.000 0.000 0.260 603 G HA3 -0.358 3.603 3.960 0.000 0.000 0.260 603 G C 0.445 175.279 174.900 -0.110 0.000 0.986 603 G CA 0.213 45.156 45.100 -0.262 0.000 0.683 603 G HN 0.664 nan 8.290 nan 0.000 0.527 604 N N -2.227 116.393 118.700 -0.133 0.000 2.725 604 N HA -0.257 4.483 4.740 0.000 0.000 0.249 604 N C 1.368 176.854 175.510 -0.040 0.000 1.103 604 N CA 1.510 54.523 53.050 -0.062 0.000 0.707 604 N CB -1.364 37.107 38.487 -0.026 0.000 1.043 604 N HN 1.546 nan 8.380 nan 0.000 0.553 605 A N -0.180 122.587 122.820 -0.088 0.000 2.206 605 A HA 0.445 4.765 4.320 0.000 0.000 0.211 605 A C 1.553 179.151 177.584 0.024 0.000 1.158 605 A CA 1.643 53.635 52.037 -0.076 0.000 0.761 605 A CB -0.147 18.706 19.000 -0.246 0.000 0.801 605 A HN 1.212 nan 8.150 nan 0.000 0.473 606 G N -0.825 108.011 108.800 0.060 0.000 2.593 606 G HA2 -0.142 3.818 3.960 0.000 0.000 0.237 606 G HA3 -0.142 3.818 3.960 0.000 0.000 0.237 606 G C -2.662 172.406 174.900 0.280 0.000 1.312 606 G CA -0.388 44.795 45.100 0.138 0.000 0.896 606 G HN 0.354 nan 8.290 nan 0.000 0.574 607 P HA 0.326 nan 4.420 nan 0.000 0.270 607 P C -0.052 177.330 177.300 0.136 0.000 1.227 607 P CA 0.155 63.347 63.100 0.153 0.000 0.788 607 P CB 0.200 31.950 31.700 0.084 0.000 0.926 608 R N 2.093 122.598 120.500 0.007 0.000 2.790 608 R HA 0.203 4.543 4.340 0.000 0.000 0.274 608 R C -1.558 174.684 176.300 -0.097 0.000 1.334 608 R CA -1.205 54.799 56.100 -0.160 0.000 1.543 608 R CB 0.404 30.594 30.300 -0.182 0.000 1.154 608 R HN 0.460 nan 8.270 nan 0.000 0.601 609 P HA -0.080 nan 4.420 nan 0.000 0.221 609 P C -0.062 177.213 177.300 -0.041 0.000 1.150 609 P CA 0.969 64.049 63.100 -0.034 0.000 0.800 609 P CB 0.513 32.206 31.700 -0.013 0.000 0.787 610 A N -1.038 121.745 122.820 -0.062 0.000 2.606 610 A HA 0.668 4.988 4.320 0.000 0.000 0.293 610 A C -0.866 176.680 177.584 -0.064 0.000 1.082 610 A CA -0.243 51.768 52.037 -0.044 0.000 0.685 610 A CB 1.151 20.142 19.000 -0.015 0.000 1.284 610 A HN 0.332 nan 8.150 nan 0.000 0.408 611 c N -1.144 117.432 118.600 -0.040 0.000 3.312 611 c HA 1.024 5.594 4.570 0.000 0.000 0.332 611 c C -0.004 174.083 174.090 -0.004 0.000 1.340 611 c CA -0.116 56.189 56.329 -0.041 0.000 1.265 611 c CB 1.206 43.661 42.510 -0.091 0.000 1.563 611 c HN 2.324 nan 8.230 nan 0.000 0.471 612 G N 0.132 108.940 108.800 0.013 0.000 2.742 612 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 612 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 612 G C -1.408 173.508 174.900 0.027 0.000 1.436 612 G CA -0.525 44.592 45.100 0.027 0.000 0.928 612 G HN 1.220 nan 8.290 nan 0.000 0.520 613 V N 1.742 121.667 119.914 0.018 0.000 2.614 613 V HA 0.224 4.344 4.120 0.000 0.000 0.291 613 V C 0.581 176.681 176.094 0.008 0.000 1.049 613 V CA -0.122 62.181 62.300 0.005 0.000 1.038 613 V CB 1.155 32.978 31.823 0.000 0.000 0.980 613 V HN 0.529 nan 8.190 nan 0.000 0.481 614 I N 4.247 124.800 120.570 -0.029 0.000 2.337 614 I HA 0.471 4.642 4.170 0.000 0.000 0.291 614 I C 0.898 176.979 176.117 -0.059 0.000 1.046 614 I CA 0.484 61.753 61.300 -0.051 0.000 1.324 614 I CB 0.750 38.626 38.000 -0.207 0.000 1.409 614 I HN 0.734 nan 8.210 nan 0.000 0.494 615 G N 6.403 115.194 108.800 -0.014 0.000 2.473 615 G HA2 0.577 4.537 3.960 0.000 0.000 0.321 615 G HA3 0.577 4.537 3.960 0.000 0.000 0.321 615 G C -0.824 174.073 174.900 -0.006 0.000 1.200 615 G CA -0.759 44.332 45.100 -0.014 0.000 0.963 615 G HN 0.420 nan 8.290 nan 0.000 0.483 616 L N 0.779 121.994 121.223 -0.013 0.000 2.416 616 L HA 0.447 4.788 4.340 0.000 0.000 0.272 616 L C 0.847 177.724 176.870 0.012 0.000 1.161 616 L CA 0.174 55.012 54.840 -0.004 0.000 0.845 616 L CB 1.520 43.572 42.059 -0.011 0.000 1.119 616 L HN 0.652 nan 8.230 nan 0.000 0.464 617 T N 3.218 117.785 114.554 0.022 0.000 2.591 617 T HA 0.488 4.838 4.350 0.000 0.000 0.274 617 T C -1.124 173.588 174.700 0.021 0.000 0.945 617 T CA -0.516 61.598 62.100 0.023 0.000 1.087 617 T CB 1.639 70.526 68.868 0.033 0.000 1.416 617 T HN 0.922 nan 8.240 nan 0.000 0.514 618 N N 0.000 118.711 118.700 0.019 0.000 1.763 618 N HA 0.000 4.740 4.740 0.000 0.000 0.220 618 N CA 0.000 53.060 53.050 0.017 0.000 0.885 618 N CB 0.000 38.494 38.487 0.012 0.000 1.341 618 N HN 0.000 nan 8.380 nan 0.000 0.667