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 1hrh_1_B DATA FIRST_RESID 427 DATA SEQUENCE YQLEKEPIVG AETFYVDGAA NRETKLGKAG YVTNKGRQKV VPLTNTTNQK DATA SEQUENCE TELQAIYLAL QDSGLEVNIV TDSQYALGII QAQPDKSESE LVNQIIEQLI DATA SEQUENCE KKEKVYLAWV PXXXXXXGNE QVDKLVSA 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 427 Y HA 0.000 nan 4.550 nan 0.000 0.201 427 Y C 0.000 175.901 175.900 0.001 0.000 1.272 427 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 427 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 428 Q N 2.239 122.117 119.800 0.129 0.000 2.348 428 Q HA 0.860 5.200 4.340 0.000 0.000 0.271 428 Q C -2.237 173.841 176.000 0.130 0.000 1.067 428 Q CA -1.010 54.816 55.803 0.039 0.000 0.839 428 Q CB 2.583 31.341 28.738 0.033 0.000 1.354 428 Q HN 0.756 nan 8.270 nan 0.000 0.447 429 L N 1.923 123.197 121.223 0.086 0.000 2.317 429 L HA 0.464 4.804 4.340 0.000 0.000 0.281 429 L C 0.117 177.058 176.870 0.118 0.000 1.024 429 L CA -0.775 54.135 54.840 0.117 0.000 0.810 429 L CB 1.990 44.101 42.059 0.087 0.000 1.240 429 L HN 0.791 nan 8.230 nan 0.000 0.427 430 E N 2.051 122.351 120.200 0.166 0.000 2.404 430 E HA 0.151 4.501 4.350 0.000 0.000 0.261 430 E C 0.635 177.391 176.600 0.261 0.000 1.074 430 E CA 0.250 56.766 56.400 0.192 0.000 0.917 430 E CB 0.608 30.435 29.700 0.213 0.000 0.965 430 E HN 0.552 nan 8.360 nan 0.000 0.433 431 K N 0.799 121.302 120.400 0.171 0.000 2.361 431 K HA 0.182 4.502 4.320 0.000 0.000 0.196 431 K C 0.882 177.585 176.600 0.171 0.000 1.039 431 K CA 1.578 57.965 56.287 0.167 0.000 1.001 431 K CB -0.115 32.437 32.500 0.086 0.000 0.795 431 K HN 0.643 nan 8.250 nan 0.000 0.495 432 E N 0.607 120.815 120.200 0.013 0.000 2.390 432 E HA 0.563 4.913 4.350 0.000 0.000 0.277 432 E C -3.153 172.999 176.600 -0.746 0.000 0.939 432 E CA -2.067 54.151 56.400 -0.304 0.000 0.769 432 E CB 0.977 30.587 29.700 -0.149 0.000 1.251 432 E HN 0.085 nan 8.360 nan 0.000 0.450 433 P HA 0.120 nan 4.420 nan 0.000 0.264 433 P C -0.359 176.729 177.300 -0.354 0.000 1.179 433 P CA 0.098 62.677 63.100 -0.870 0.000 0.763 433 P CB 0.191 31.584 31.700 -0.511 0.000 0.806 434 I N 2.646 123.108 120.570 -0.179 0.000 2.337 434 I HA 0.060 4.230 4.170 0.000 0.000 0.291 434 I C 0.382 176.467 176.117 -0.054 0.000 1.046 434 I CA -0.515 60.745 61.300 -0.067 0.000 1.324 434 I CB 0.589 38.590 38.000 0.001 0.000 1.409 434 I HN 0.022 nan 8.210 nan 0.000 0.494 435 V N 6.838 126.722 119.914 -0.050 0.000 2.637 435 V HA 0.340 4.460 4.120 0.000 0.000 0.296 435 V C 1.240 177.325 176.094 -0.014 0.000 1.046 435 V CA 1.156 63.436 62.300 -0.033 0.000 1.066 435 V CB 0.554 32.358 31.823 -0.032 0.000 0.968 435 V HN 1.134 nan 8.190 nan 0.000 0.483 436 G N 3.851 112.647 108.800 -0.006 0.000 2.383 436 G HA2 -0.171 3.789 3.960 0.000 0.000 0.229 436 G HA3 -0.171 3.789 3.960 0.000 0.000 0.229 436 G C 0.600 175.506 174.900 0.010 0.000 1.089 436 G CA 0.220 45.320 45.100 0.001 0.000 0.640 436 G HN 1.537 nan 8.290 nan 0.000 0.510 437 A N 0.785 123.615 122.820 0.015 0.000 2.483 437 A HA 0.530 4.850 4.320 0.000 0.000 0.238 437 A C 0.480 178.090 177.584 0.042 0.000 1.070 437 A CA 0.974 53.033 52.037 0.036 0.000 0.770 437 A CB 0.204 19.231 19.000 0.045 0.000 1.008 437 A HN 0.735 nan 8.150 nan 0.000 0.497 438 E N 0.573 120.812 120.200 0.064 0.000 2.360 438 E HA 0.253 4.603 4.350 0.000 0.000 0.269 438 E C -0.599 176.038 176.600 0.062 0.000 1.022 438 E CA 0.151 56.570 56.400 0.031 0.000 0.887 438 E CB 0.464 30.201 29.700 0.062 0.000 0.990 438 E HN 0.578 nan 8.360 nan 0.000 0.426 439 T N 4.654 119.162 114.554 -0.076 0.000 2.771 439 T HA 0.342 4.692 4.350 0.000 0.000 0.281 439 T C -0.925 173.575 174.700 -0.333 0.000 0.982 439 T CA -0.390 61.644 62.100 -0.109 0.000 0.978 439 T CB 0.171 68.970 68.868 -0.115 0.000 0.930 439 T HN 0.237 nan 8.240 nan 0.000 0.447 440 F N 2.595 122.360 119.950 -0.308 0.000 2.404 440 F HA 0.398 4.925 4.527 -0.000 0.000 0.354 440 F C -0.193 175.403 175.800 -0.341 0.000 1.122 440 F CA -0.969 56.868 58.000 -0.272 0.000 1.080 440 F CB 0.858 39.654 39.000 -0.341 0.000 1.131 440 F HN 0.557 nan 8.300 nan 0.000 0.471 441 Y N 3.317 123.682 120.300 0.108 0.000 2.804 441 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 441 Y C 0.153 176.148 175.900 0.158 0.000 1.092 441 Y CA -0.673 57.485 58.100 0.097 0.000 1.315 441 Y CB 0.474 38.962 38.460 0.047 0.000 1.188 441 Y HN 0.245 nan 8.280 nan 0.000 0.512 442 V N 3.290 123.331 119.914 0.211 0.000 2.881 442 V HA 0.198 4.318 4.120 0.000 0.000 0.303 442 V C -0.072 176.130 176.094 0.179 0.000 1.070 442 V CA 0.352 62.789 62.300 0.228 0.000 1.074 442 V CB 1.533 33.448 31.823 0.153 0.000 1.012 442 V HN 0.672 nan 8.190 nan 0.000 0.482 443 D N 0.851 121.348 120.400 0.162 0.000 2.639 443 D HA 0.701 5.341 4.640 0.000 0.000 0.271 443 D C -0.611 175.745 176.300 0.093 0.000 1.254 443 D CA 0.250 54.320 54.000 0.116 0.000 0.810 443 D CB 2.331 43.191 40.800 0.099 0.000 1.351 443 D HN 0.839 nan 8.370 nan 0.000 0.427 444 G N -0.653 108.189 108.800 0.069 0.000 2.702 444 G HA2 0.751 4.711 3.960 0.000 0.000 0.296 444 G HA3 0.751 4.711 3.960 0.000 0.000 0.296 444 G C -1.788 173.131 174.900 0.032 0.000 1.463 444 G CA 0.031 45.161 45.100 0.050 0.000 0.890 444 G HN 0.552 nan 8.290 nan 0.000 0.534 445 A N -0.264 122.568 122.820 0.020 0.000 2.539 445 A HA 1.083 5.404 4.320 0.000 0.000 0.296 445 A C -0.300 177.286 177.584 0.003 0.000 1.073 445 A CA -0.020 52.023 52.037 0.011 0.000 0.700 445 A CB 1.785 20.792 19.000 0.012 0.000 1.296 445 A HN 2.453 nan 8.150 nan 0.000 0.405 446 A N 0.982 123.800 122.820 -0.004 0.000 2.556 446 A HA 0.763 5.083 4.320 0.000 0.000 0.294 446 A C -1.007 176.573 177.584 -0.007 0.000 1.091 446 A CA -0.702 51.331 52.037 -0.007 0.000 0.704 446 A CB 1.272 20.264 19.000 -0.014 0.000 1.300 446 A HN 0.803 nan 8.150 nan 0.000 0.406 447 N N 0.020 118.716 118.700 -0.006 0.000 2.455 447 N HA 0.441 5.181 4.740 0.000 0.000 0.280 447 N C 1.280 176.786 175.510 -0.007 0.000 1.055 447 N CA 0.495 53.542 53.050 -0.005 0.000 0.961 447 N CB 1.638 40.123 38.487 -0.004 0.000 1.121 447 N HN 0.805 nan 8.380 nan 0.000 0.476 448 R N 2.871 123.368 120.500 -0.006 0.000 2.061 448 R HA -0.119 4.222 4.340 0.000 0.000 0.230 448 R C 2.119 178.415 176.300 -0.006 0.000 1.140 448 R CA 2.405 58.501 56.100 -0.007 0.000 0.940 448 R CB -1.862 28.435 30.300 -0.005 0.000 0.839 448 R HN 0.797 nan 8.270 nan 0.000 0.429 449 E N -0.345 119.853 120.200 -0.004 0.000 2.016 449 E HA -0.029 4.321 4.350 0.000 0.000 0.190 449 E C 2.615 179.213 176.600 -0.003 0.000 0.985 449 E CA 2.075 58.473 56.400 -0.003 0.000 0.802 449 E CB -1.613 28.086 29.700 -0.002 0.000 0.762 449 E HN 0.773 nan 8.360 nan 0.000 0.448 450 T N -1.043 113.509 114.554 -0.003 0.000 3.007 450 T HA 0.238 4.588 4.350 0.000 0.000 0.270 450 T C 1.926 176.624 174.700 -0.004 0.000 1.107 450 T CA 3.536 65.635 62.100 -0.003 0.000 1.118 450 T CB -0.879 67.988 68.868 -0.002 0.000 0.889 450 T HN 1.458 nan 8.240 nan 0.000 0.506 451 K N -0.845 119.552 120.400 -0.005 0.000 3.209 451 K HA -0.010 4.310 4.320 0.000 0.000 0.289 451 K C 0.261 176.858 176.600 -0.006 0.000 1.191 451 K CA 1.525 57.808 56.287 -0.007 0.000 0.851 451 K CB -2.924 29.572 32.500 -0.006 0.000 1.242 451 K HN 0.843 nan 8.250 nan 0.000 0.480 452 L N -1.975 119.246 121.223 -0.004 0.000 2.322 452 L HA 0.958 5.298 4.340 0.000 0.000 0.269 452 L C 1.117 177.986 176.870 -0.003 0.000 1.012 452 L CA -0.378 54.460 54.840 -0.003 0.000 0.815 452 L CB 2.383 44.441 42.059 -0.002 0.000 1.295 452 L HN 0.416 nan 8.230 nan 0.000 0.438 453 G N 0.050 108.850 108.800 -0.001 0.000 2.749 453 G HA2 0.707 4.667 3.960 0.000 0.000 0.300 453 G HA3 0.707 4.667 3.960 0.000 0.000 0.300 453 G C -1.834 173.069 174.900 0.004 0.000 1.352 453 G CA -0.680 44.421 45.100 0.001 0.000 0.789 453 G HN 0.414 nan 8.290 nan 0.000 0.509 454 K N -0.833 119.571 120.400 0.007 0.000 2.464 454 K HA 0.701 5.021 4.320 0.000 0.000 0.253 454 K C -1.084 175.527 176.600 0.019 0.000 0.933 454 K CA -0.586 55.706 56.287 0.008 0.000 0.801 454 K CB 2.573 35.075 32.500 0.003 0.000 1.271 454 K HN 0.777 nan 8.250 nan 0.000 0.430 455 A N 1.618 124.452 122.820 0.024 0.000 2.359 455 A HA 0.863 5.183 4.320 0.000 0.000 0.303 455 A C -0.555 177.052 177.584 0.038 0.000 1.066 455 A CA -0.366 51.699 52.037 0.047 0.000 0.730 455 A CB 1.500 20.539 19.000 0.065 0.000 1.211 455 A HN 0.786 nan 8.150 nan 0.000 0.439 456 G N 0.222 109.058 108.800 0.060 0.000 2.815 456 G HA2 0.766 4.726 3.960 0.000 0.000 0.305 456 G HA3 0.766 4.726 3.960 0.000 0.000 0.305 456 G C -1.165 173.816 174.900 0.134 0.000 1.277 456 G CA 0.120 45.219 45.100 -0.002 0.000 0.795 456 G HN 1.774 nan 8.290 nan 0.000 0.528 457 Y N -3.285 117.076 120.300 0.101 0.000 2.764 457 Y HA 0.819 5.369 4.550 -0.000 0.000 0.331 457 Y C -1.422 174.539 175.900 0.101 0.000 1.280 457 Y CA -1.697 56.484 58.100 0.136 0.000 1.065 457 Y CB 1.332 39.928 38.460 0.226 0.000 1.319 457 Y HN 0.734 nan 8.280 nan 0.000 0.453 458 V N 1.510 121.753 119.914 0.547 0.000 2.789 458 V HA 0.569 4.689 4.120 0.000 0.000 0.300 458 V C -0.576 175.638 176.094 0.200 0.000 1.184 458 V CA 0.008 62.491 62.300 0.305 0.000 0.930 458 V CB 1.937 33.861 31.823 0.169 0.000 1.041 458 V HN 1.213 nan 8.190 nan 0.000 0.430 459 T N 0.599 115.140 114.554 -0.021 0.000 2.949 459 T HA 0.344 4.694 4.350 0.000 0.000 0.287 459 T C 1.071 175.742 174.700 -0.048 0.000 1.034 459 T CA -0.149 61.809 62.100 -0.235 0.000 1.018 459 T CB 1.485 69.862 68.868 -0.819 0.000 1.135 459 T HN 0.675 nan 8.240 nan 0.000 0.532 460 N N 0.676 119.372 118.700 -0.006 0.000 2.443 460 N HA -0.106 4.634 4.740 0.000 0.000 0.184 460 N C 1.041 176.532 175.510 -0.032 0.000 1.037 460 N CA 0.889 53.956 53.050 0.028 0.000 0.896 460 N CB -0.449 38.080 38.487 0.071 0.000 0.959 460 N HN 0.689 nan 8.380 nan 0.000 0.442 461 K N -0.756 119.598 120.400 -0.077 0.000 2.444 461 K HA 0.151 4.471 4.320 0.000 0.000 0.193 461 K C 0.636 177.213 176.600 -0.038 0.000 1.024 461 K CA 0.490 56.745 56.287 -0.053 0.000 1.077 461 K CB 0.021 32.486 32.500 -0.059 0.000 0.833 461 K HN 0.427 nan 8.250 nan 0.000 0.517 462 G N 2.453 111.232 108.800 -0.035 0.000 2.176 462 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 462 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 462 G C 0.104 175.004 174.900 0.001 0.000 0.979 462 G CA 0.127 45.218 45.100 -0.015 0.000 0.641 462 G HN 0.389 nan 8.290 nan 0.000 0.530 463 R N 0.576 121.077 120.500 0.001 0.000 2.543 463 R HA 0.575 4.915 4.340 0.000 0.000 0.277 463 R C 0.077 176.457 176.300 0.133 0.000 1.074 463 R CA 0.348 56.487 56.100 0.064 0.000 1.076 463 R CB 0.385 30.714 30.300 0.048 0.000 0.993 463 R HN 0.457 nan 8.270 nan 0.000 0.459 464 Q N 2.359 122.228 119.800 0.115 0.000 2.511 464 Q HA 0.410 4.750 4.340 0.000 0.000 0.289 464 Q C -1.855 173.981 176.000 -0.273 0.000 1.021 464 Q CA -0.938 54.850 55.803 -0.025 0.000 0.785 464 Q CB 2.067 30.789 28.738 -0.026 0.000 1.472 464 Q HN 0.592 nan 8.270 nan 0.000 0.411 465 K N 1.081 121.164 120.400 -0.529 0.000 2.600 465 K HA 0.472 4.792 4.320 0.000 0.000 0.262 465 K C -2.129 174.253 176.600 -0.364 0.000 0.935 465 K CA -0.472 55.499 56.287 -0.525 0.000 0.866 465 K CB 2.029 33.997 32.500 -0.886 0.000 1.354 465 K HN 0.376 nan 8.250 nan 0.000 0.419 466 V N 2.920 122.718 119.914 -0.192 0.000 2.623 466 V HA 0.531 4.651 4.120 0.000 0.000 0.304 466 V C -1.021 175.033 176.094 -0.066 0.000 1.054 466 V CA -0.905 61.332 62.300 -0.105 0.000 0.882 466 V CB 1.841 33.622 31.823 -0.070 0.000 1.002 466 V HN 0.479 nan 8.190 nan 0.000 0.424 467 V N 6.694 126.586 119.914 -0.037 0.000 2.447 467 V HA 0.432 4.552 4.120 0.000 0.000 0.292 467 V C -2.335 173.758 176.094 -0.001 0.000 1.021 467 V CA -1.530 60.763 62.300 -0.013 0.000 0.850 467 V CB 2.771 34.595 31.823 0.001 0.000 1.005 467 V HN 0.775 nan 8.190 nan 0.000 0.426 468 P HA 0.285 nan 4.420 nan 0.000 0.276 468 P C -0.919 176.385 177.300 0.006 0.000 1.235 468 P CA -0.039 63.061 63.100 0.001 0.000 0.772 468 P CB 1.357 33.056 31.700 -0.002 0.000 0.871 469 L N 2.304 123.531 121.223 0.007 0.000 2.331 469 L HA 0.457 4.797 4.340 0.000 0.000 0.275 469 L C 0.931 177.803 176.870 0.004 0.000 1.022 469 L CA -0.600 54.245 54.840 0.008 0.000 0.812 469 L CB 2.038 44.103 42.059 0.011 0.000 1.257 469 L HN 0.304 nan 8.230 nan 0.000 0.435 470 T N 2.576 117.132 114.554 0.003 0.000 2.771 470 T HA 0.160 4.511 4.350 0.000 0.000 0.281 470 T C 0.130 174.828 174.700 -0.002 0.000 0.982 470 T CA -0.202 61.899 62.100 0.001 0.000 0.978 470 T CB 0.094 68.963 68.868 0.002 0.000 0.930 470 T HN 0.752 nan 8.240 nan 0.000 0.447 471 N N 3.719 122.417 118.700 -0.003 0.000 2.586 471 N HA -0.192 4.548 4.740 0.000 0.000 0.282 471 N C -0.742 174.764 175.510 -0.008 0.000 1.171 471 N CA 0.817 53.864 53.050 -0.005 0.000 0.733 471 N CB -0.340 38.144 38.487 -0.004 0.000 0.910 471 N HN 0.614 nan 8.380 nan 0.000 0.548 472 T N 0.237 114.785 114.554 -0.010 0.000 2.654 472 T HA 0.693 5.043 4.350 0.000 0.000 0.289 472 T C -0.714 173.972 174.700 -0.023 0.000 1.062 472 T CA 0.352 62.443 62.100 -0.015 0.000 1.041 472 T CB 1.759 70.621 68.868 -0.010 0.000 1.417 472 T HN 0.525 nan 8.240 nan 0.000 0.510 473 T N -0.252 114.281 114.554 -0.036 0.000 2.901 473 T HA 0.482 4.832 4.350 0.000 0.000 0.293 473 T C 0.855 175.517 174.700 -0.063 0.000 1.084 473 T CA -0.865 61.203 62.100 -0.053 0.000 1.008 473 T CB 1.381 70.206 68.868 -0.071 0.000 1.170 473 T HN 0.440 nan 8.240 nan 0.000 0.509 474 N N 0.777 119.435 118.700 -0.070 0.000 2.000 474 N HA -0.181 4.559 4.740 0.000 0.000 0.198 474 N C 1.822 177.266 175.510 -0.110 0.000 1.057 474 N CA 1.872 54.882 53.050 -0.067 0.000 0.858 474 N CB -0.728 37.719 38.487 -0.067 0.000 1.057 474 N HN 0.647 nan 8.380 nan 0.000 0.423 475 Q N 0.745 120.416 119.800 -0.215 0.000 2.142 475 Q HA -0.204 4.136 4.340 0.000 0.000 0.213 475 Q C 2.379 178.249 176.000 -0.217 0.000 1.004 475 Q CA 3.000 58.562 55.803 -0.401 0.000 0.883 475 Q CB -0.834 27.404 28.738 -0.833 0.000 0.939 475 Q HN 0.625 nan 8.270 nan 0.000 0.413 476 K N 0.125 120.444 120.400 -0.135 0.000 2.155 476 K HA -0.083 4.237 4.320 0.000 0.000 0.203 476 K C 2.110 178.701 176.600 -0.015 0.000 1.052 476 K CA 1.692 57.948 56.287 -0.052 0.000 0.948 476 K CB -1.587 30.890 32.500 -0.038 0.000 0.728 476 K HN 0.640 nan 8.250 nan 0.000 0.448 477 T N -0.177 114.367 114.554 -0.016 0.000 2.652 477 T HA -0.196 4.154 4.350 0.000 0.000 0.267 477 T C 1.750 176.473 174.700 0.038 0.000 1.039 477 T CA 1.387 63.496 62.100 0.014 0.000 1.153 477 T CB -0.312 68.561 68.868 0.010 0.000 0.863 477 T HN 0.526 nan 8.240 nan 0.000 0.428 478 E N 1.085 121.302 120.200 0.028 0.000 2.118 478 E HA -0.063 4.287 4.350 0.000 0.000 0.195 478 E C 2.299 178.947 176.600 0.080 0.000 0.992 478 E CA 0.728 57.165 56.400 0.062 0.000 0.804 478 E CB -0.348 29.387 29.700 0.057 0.000 0.741 478 E HN 0.383 nan 8.360 nan 0.000 0.458 479 L N 0.845 122.107 121.223 0.065 0.000 2.093 479 L HA -0.147 4.193 4.340 0.000 0.000 0.208 479 L C 2.450 179.379 176.870 0.099 0.000 1.085 479 L CA 1.285 56.175 54.840 0.084 0.000 0.755 479 L CB -1.233 40.870 42.059 0.073 0.000 0.904 479 L HN 0.133 nan 8.230 nan 0.000 0.435 480 Q N 0.187 120.040 119.800 0.087 0.000 2.077 480 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 480 Q C 2.278 178.382 176.000 0.173 0.000 0.989 480 Q CA 2.222 58.102 55.803 0.129 0.000 0.853 480 Q CB -0.386 28.403 28.738 0.085 0.000 0.907 480 Q HN 0.432 nan 8.270 nan 0.000 0.418 481 A N 0.420 123.326 122.820 0.143 0.000 1.869 481 A HA -0.227 4.093 4.320 0.000 0.000 0.218 481 A C 2.147 179.826 177.584 0.157 0.000 1.203 481 A CA 1.953 54.088 52.037 0.163 0.000 0.638 481 A CB -1.058 18.027 19.000 0.142 0.000 0.831 481 A HN 0.484 nan 8.150 nan 0.000 0.450 482 I N -2.019 118.623 120.570 0.120 0.000 2.567 482 I HA -0.223 3.947 4.170 0.000 0.000 0.257 482 I C 2.399 178.569 176.117 0.089 0.000 1.184 482 I CA 1.502 62.844 61.300 0.070 0.000 1.451 482 I CB -0.347 37.692 38.000 0.064 0.000 1.089 482 I HN 0.578 nan 8.210 nan 0.000 0.441 483 Y N 1.137 121.435 120.300 -0.004 0.000 2.314 483 Y HA -0.108 4.442 4.550 0.000 0.000 0.294 483 Y C 2.164 178.050 175.900 -0.023 0.000 1.119 483 Y CA 0.926 59.010 58.100 -0.027 0.000 1.179 483 Y CB -0.116 38.340 38.460 -0.007 0.000 1.025 483 Y HN -0.068 nan 8.280 nan 0.000 0.541 484 L N 0.717 121.943 121.223 0.005 0.000 1.971 484 L HA -0.234 4.106 4.340 0.000 0.000 0.215 484 L C 2.701 179.520 176.870 -0.084 0.000 1.072 484 L CA 2.392 57.236 54.840 0.007 0.000 0.758 484 L CB -1.674 40.529 42.059 0.241 0.000 0.889 484 L HN 0.316 nan 8.230 nan 0.000 0.433 485 A N -1.296 121.432 122.820 -0.153 0.000 1.978 485 A HA -0.180 4.140 4.320 0.000 0.000 0.220 485 A C 2.310 179.489 177.584 -0.675 0.000 1.170 485 A CA 1.735 53.363 52.037 -0.682 0.000 0.636 485 A CB -0.756 17.885 19.000 -0.598 0.000 0.810 485 A HN 0.440 nan 8.150 nan 0.000 0.448 486 L N -0.962 120.012 121.223 -0.414 0.000 2.093 486 L HA -0.222 4.118 4.340 0.000 0.000 0.208 486 L C 2.890 179.542 176.870 -0.363 0.000 1.085 486 L CA 1.456 56.078 54.840 -0.363 0.000 0.755 486 L CB -0.473 41.454 42.059 -0.221 0.000 0.904 486 L HN 0.456 nan 8.230 nan 0.000 0.435 487 Q N -0.085 119.468 119.800 -0.411 0.000 2.016 487 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 487 Q C 1.607 177.470 176.000 -0.228 0.000 0.978 487 Q CA 1.707 57.308 55.803 -0.337 0.000 0.833 487 Q CB -0.158 28.344 28.738 -0.394 0.000 0.895 487 Q HN 0.484 nan 8.270 nan 0.000 0.427 488 D N -0.093 120.177 120.400 -0.217 0.000 2.348 488 D HA -0.096 4.544 4.640 0.000 0.000 0.216 488 D C 1.870 178.081 176.300 -0.149 0.000 0.970 488 D CA 1.072 55.012 54.000 -0.101 0.000 0.889 488 D CB 0.001 40.859 40.800 0.097 0.000 0.912 488 D HN 0.205 nan 8.370 nan 0.000 0.524 489 S N -0.708 114.789 115.700 -0.338 0.000 2.404 489 S HA 0.327 4.797 4.470 0.000 0.000 0.223 489 S C 1.224 175.765 174.600 -0.098 0.000 1.040 489 S CA 0.410 58.442 58.200 -0.279 0.000 0.957 489 S CB 0.253 63.051 63.200 -0.670 0.000 0.826 489 S HN 0.312 nan 8.310 nan 0.000 0.491 490 G N 0.160 108.907 108.800 -0.088 0.000 2.528 490 G HA2 0.043 4.003 3.960 0.000 0.000 0.681 490 G HA3 0.043 4.003 3.960 0.000 0.000 0.681 490 G C -0.099 174.778 174.900 -0.039 0.000 1.340 490 G CA -0.425 44.658 45.100 -0.027 0.000 0.855 490 G HN 0.282 nan 8.290 nan 0.000 0.649 491 L N -0.161 121.048 121.223 -0.023 0.000 2.265 491 L HA 0.071 4.411 4.340 0.000 0.000 0.215 491 L C 1.273 178.136 176.870 -0.011 0.000 1.117 491 L CA 1.265 56.093 54.840 -0.020 0.000 0.782 491 L CB -0.121 41.933 42.059 -0.008 0.000 0.914 491 L HN 0.563 nan 8.230 nan 0.000 0.441 492 E N -0.150 120.049 120.200 -0.001 0.000 2.191 492 E HA 0.504 4.854 4.350 0.000 0.000 0.263 492 E C -1.217 175.397 176.600 0.023 0.000 0.881 492 E CA -0.335 56.073 56.400 0.015 0.000 0.757 492 E CB 2.265 31.977 29.700 0.021 0.000 1.147 492 E HN -0.120 nan 8.360 nan 0.000 0.414 493 V N 0.843 120.772 119.914 0.025 0.000 3.114 493 V HA 0.562 4.682 4.120 0.000 0.000 0.308 493 V C -0.702 175.441 176.094 0.082 0.000 1.168 493 V CA -1.232 61.089 62.300 0.036 0.000 1.015 493 V CB 2.362 34.137 31.823 -0.080 0.000 1.050 493 V HN 0.522 nan 8.190 nan 0.000 0.433 494 N N 1.443 120.212 118.700 0.115 0.000 2.346 494 N HA 0.797 5.537 4.740 0.000 0.000 0.289 494 N C -1.376 174.171 175.510 0.061 0.000 1.027 494 N CA -0.225 52.920 53.050 0.158 0.000 0.864 494 N CB 2.381 40.959 38.487 0.153 0.000 1.370 494 N HN 0.749 nan 8.380 nan 0.000 0.481 495 I N 0.972 121.530 120.570 -0.020 0.000 2.686 495 I HA 0.382 4.552 4.170 0.000 0.000 0.295 495 I C -0.711 175.334 176.117 -0.120 0.000 1.114 495 I CA -0.961 60.295 61.300 -0.073 0.000 1.038 495 I CB 2.662 40.612 38.000 -0.084 0.000 1.238 495 I HN 0.030 nan 8.210 nan 0.000 0.420 496 V N 4.104 123.926 119.914 -0.155 0.000 2.325 496 V HA 0.397 4.517 4.120 0.000 0.000 0.280 496 V C -0.051 176.033 176.094 -0.017 0.000 1.016 496 V CA -0.484 61.743 62.300 -0.121 0.000 0.818 496 V CB 1.062 32.735 31.823 -0.251 0.000 1.019 496 V HN 0.836 nan 8.190 nan 0.000 0.434 497 T N 0.503 115.071 114.554 0.023 0.000 2.952 497 T HA 0.459 4.809 4.350 0.000 0.000 0.286 497 T C 0.424 175.138 174.700 0.024 0.000 1.024 497 T CA -0.532 61.616 62.100 0.080 0.000 1.029 497 T CB 1.904 70.875 68.868 0.171 0.000 1.094 497 T HN 0.686 nan 8.240 nan 0.000 0.515 498 D N -1.180 119.260 120.400 0.067 0.000 2.369 498 D HA 0.116 4.756 4.640 0.000 0.000 0.211 498 D C 0.411 177.026 176.300 0.525 0.000 1.077 498 D CA -0.285 53.742 54.000 0.045 0.000 0.842 498 D CB 0.070 40.892 40.800 0.037 0.000 0.947 498 D HN 0.331 nan 8.370 nan 0.000 0.509 499 S N 0.558 116.535 115.700 0.462 0.000 2.399 499 S HA 0.081 4.551 4.470 0.000 0.000 0.301 499 S C 1.034 175.798 174.600 0.273 0.000 1.093 499 S CA -0.481 57.923 58.200 0.340 0.000 1.077 499 S CB 0.779 64.116 63.200 0.228 0.000 0.980 499 S HN 0.059 nan 8.310 nan 0.000 0.494 500 Q N 3.222 123.071 119.800 0.081 0.000 2.123 500 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 500 Q C 1.267 177.253 176.000 -0.024 0.000 0.966 500 Q CA 1.378 57.069 55.803 -0.186 0.000 0.845 500 Q CB -0.265 28.270 28.738 -0.338 0.000 0.907 500 Q HN 0.970 nan 8.270 nan 0.000 0.439 501 Y N 1.006 121.278 120.300 -0.047 0.000 2.097 501 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 501 Y C 2.236 178.133 175.900 -0.006 0.000 1.152 501 Y CA 1.982 60.069 58.100 -0.022 0.000 1.136 501 Y CB -0.166 38.294 38.460 0.001 0.000 0.975 501 Y HN 0.114 nan 8.280 nan 0.000 0.498 502 A N -0.304 122.703 122.820 0.311 0.000 1.897 502 A HA -0.144 4.176 4.320 0.000 0.000 0.215 502 A C 2.130 179.758 177.584 0.072 0.000 1.181 502 A CA 1.432 53.580 52.037 0.184 0.000 0.620 502 A CB -1.156 17.953 19.000 0.181 0.000 0.821 502 A HN 0.540 nan 8.150 nan 0.000 0.443 503 L N 0.169 121.431 121.223 0.066 0.000 2.043 503 L HA -0.134 4.206 4.340 0.000 0.000 0.212 503 L C 2.491 179.349 176.870 -0.021 0.000 1.075 503 L CA 2.215 57.070 54.840 0.025 0.000 0.752 503 L CB -0.842 41.225 42.059 0.014 0.000 0.891 503 L HN 0.361 nan 8.230 nan 0.000 0.432 504 G N -0.520 108.237 108.800 -0.071 0.000 2.433 504 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 504 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 504 G C 1.600 176.449 174.900 -0.084 0.000 1.186 504 G CA 1.169 46.209 45.100 -0.100 0.000 0.779 504 G HN 0.451 nan 8.290 nan 0.000 0.543 505 I N 0.664 121.169 120.570 -0.108 0.000 2.087 505 I HA -0.265 3.906 4.170 0.000 0.000 0.240 505 I C 2.757 178.877 176.117 0.005 0.000 1.054 505 I CA 1.331 62.589 61.300 -0.071 0.000 1.311 505 I CB -0.344 37.613 38.000 -0.072 0.000 1.024 505 I HN 0.160 nan 8.210 nan 0.000 0.402 506 I N 0.150 120.741 120.570 0.034 0.000 2.179 506 I HA -0.321 3.849 4.170 0.000 0.000 0.242 506 I C 2.633 178.823 176.117 0.123 0.000 1.088 506 I CA 1.533 62.895 61.300 0.104 0.000 1.357 506 I CB -0.492 37.552 38.000 0.074 0.000 1.051 506 I HN 0.318 nan 8.210 nan 0.000 0.409 507 Q N 0.540 120.367 119.800 0.046 0.000 2.226 507 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 507 Q C 2.401 178.390 176.000 -0.018 0.000 0.975 507 Q CA 1.395 57.206 55.803 0.012 0.000 0.866 507 Q CB -0.267 28.465 28.738 -0.011 0.000 0.915 507 Q HN 0.599 nan 8.270 nan 0.000 0.440 508 A N 0.901 123.712 122.820 -0.016 0.000 2.015 508 A HA -0.163 4.157 4.320 0.000 0.000 0.219 508 A C 0.573 178.126 177.584 -0.052 0.000 1.163 508 A CA 0.637 52.652 52.037 -0.036 0.000 0.646 508 A CB -0.012 18.966 19.000 -0.037 0.000 0.806 508 A HN 0.434 nan 8.150 nan 0.000 0.448 509 Q N -1.399 118.385 119.800 -0.027 0.000 2.456 509 Q HA -0.115 4.225 4.340 0.000 0.000 0.325 509 Q C -2.193 173.791 176.000 -0.027 0.000 1.453 509 Q CA 0.485 56.217 55.803 -0.119 0.000 0.848 509 Q CB -2.201 26.319 28.738 -0.363 0.000 1.123 509 Q HN 0.578 nan 8.270 nan 0.000 0.374 510 P HA 0.098 nan 4.420 nan 0.000 0.271 510 P C 0.760 178.095 177.300 0.058 0.000 1.244 510 P CA 0.800 63.923 63.100 0.039 0.000 0.793 510 P CB 0.377 32.102 31.700 0.042 0.000 0.984 511 D N -0.507 119.911 120.400 0.031 0.000 2.255 511 D HA 0.297 4.937 4.640 0.000 0.000 0.224 511 D C 0.929 177.254 176.300 0.042 0.000 0.997 511 D CA 1.493 55.515 54.000 0.036 0.000 0.906 511 D CB -0.407 40.403 40.800 0.016 0.000 1.047 511 D HN 0.664 nan 8.370 nan 0.000 0.458 512 K N -1.050 119.363 120.400 0.023 0.000 2.378 512 K HA 0.814 5.134 4.320 0.000 0.000 0.244 512 K C -0.145 176.461 176.600 0.009 0.000 1.039 512 K CA 0.016 56.312 56.287 0.016 0.000 0.863 512 K CB 1.720 34.225 32.500 0.009 0.000 1.326 512 K HN 0.926 nan 8.250 nan 0.000 0.460 513 S N -1.687 114.013 115.700 0.001 0.000 2.651 513 S HA 0.580 5.050 4.470 0.000 0.000 0.279 513 S C 0.667 175.263 174.600 -0.006 0.000 1.148 513 S CA 0.861 59.059 58.200 -0.003 0.000 0.837 513 S CB 1.448 64.645 63.200 -0.004 0.000 1.138 513 S HN 1.302 nan 8.310 nan 0.000 0.478 514 E N 0.287 120.483 120.200 -0.006 0.000 2.474 514 E HA 0.360 4.710 4.350 0.000 0.000 0.195 514 E C 0.609 177.205 176.600 -0.008 0.000 1.039 514 E CA 0.380 56.776 56.400 -0.006 0.000 0.881 514 E CB 0.089 29.787 29.700 -0.004 0.000 0.970 514 E HN 0.593 nan 8.360 nan 0.000 0.486 515 S N -0.553 115.142 115.700 -0.008 0.000 2.513 515 S HA 0.451 4.921 4.470 0.000 0.000 0.276 515 S C 1.421 176.002 174.600 -0.032 0.000 1.254 515 S CA 0.603 58.795 58.200 -0.012 0.000 1.053 515 S CB 1.189 64.390 63.200 0.001 0.000 0.958 515 S HN 0.596 nan 8.310 nan 0.000 0.491 516 E N 4.254 124.429 120.200 -0.043 0.000 2.028 516 E HA -0.075 4.275 4.350 0.000 0.000 0.190 516 E C 1.819 178.351 176.600 -0.113 0.000 0.984 516 E CA 1.432 57.793 56.400 -0.065 0.000 0.800 516 E CB -0.970 28.695 29.700 -0.059 0.000 0.758 516 E HN 0.762 nan 8.360 nan 0.000 0.448 517 L N 0.691 121.840 121.223 -0.124 0.000 2.043 517 L HA -0.157 4.183 4.340 0.000 0.000 0.212 517 L C 2.611 179.368 176.870 -0.188 0.000 1.075 517 L CA 2.100 56.816 54.840 -0.205 0.000 0.752 517 L CB -0.525 41.446 42.059 -0.146 0.000 0.891 517 L HN 0.236 nan 8.230 nan 0.000 0.432 518 V N 0.192 120.050 119.914 -0.093 0.000 2.295 518 V HA -0.275 3.845 4.120 0.000 0.000 0.246 518 V C 2.413 178.467 176.094 -0.067 0.000 1.049 518 V CA 2.045 64.309 62.300 -0.059 0.000 1.024 518 V CB -0.995 30.818 31.823 -0.017 0.000 0.648 518 V HN 0.546 nan 8.190 nan 0.000 0.447 519 N N -0.134 118.529 118.700 -0.063 0.000 2.272 519 N HA -0.205 4.535 4.740 0.000 0.000 0.185 519 N C 1.936 177.408 175.510 -0.064 0.000 1.014 519 N CA 1.386 54.407 53.050 -0.047 0.000 0.870 519 N CB -0.115 38.350 38.487 -0.036 0.000 0.975 519 N HN 0.636 nan 8.380 nan 0.000 0.433 520 Q N 0.583 120.310 119.800 -0.121 0.000 2.016 520 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 520 Q C 2.256 178.237 176.000 -0.031 0.000 0.978 520 Q CA 0.873 56.590 55.803 -0.142 0.000 0.833 520 Q CB -0.029 28.437 28.738 -0.454 0.000 0.895 520 Q HN 0.374 nan 8.270 nan 0.000 0.427 521 I N 0.814 121.344 120.570 -0.068 0.000 2.208 521 I HA -0.313 3.857 4.170 0.000 0.000 0.245 521 I C 2.219 178.291 176.117 -0.076 0.000 1.097 521 I CA 1.204 62.522 61.300 0.029 0.000 1.363 521 I CB -0.347 37.648 38.000 -0.009 0.000 1.051 521 I HN 0.232 nan 8.210 nan 0.000 0.413 522 I N 1.115 121.629 120.570 -0.094 0.000 2.208 522 I HA -0.294 3.876 4.170 0.000 0.000 0.245 522 I C 3.096 179.132 176.117 -0.136 0.000 1.097 522 I CA 1.852 63.064 61.300 -0.147 0.000 1.363 522 I CB -0.942 37.037 38.000 -0.036 0.000 1.051 522 I HN 0.326 nan 8.210 nan 0.000 0.413 523 E N 0.619 120.786 120.200 -0.054 0.000 2.110 523 E HA -0.241 4.109 4.350 0.000 0.000 0.193 523 E C 2.081 178.661 176.600 -0.035 0.000 0.988 523 E CA 1.148 57.533 56.400 -0.024 0.000 0.804 523 E CB -0.626 29.079 29.700 0.009 0.000 0.745 523 E HN 0.495 nan 8.360 nan 0.000 0.458 524 Q N -0.532 119.253 119.800 -0.025 0.000 2.119 524 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 524 Q C 2.540 178.470 176.000 -0.116 0.000 0.972 524 Q CA 1.159 56.935 55.803 -0.044 0.000 0.847 524 Q CB -0.130 28.610 28.738 0.004 0.000 0.903 524 Q HN 0.608 nan 8.270 nan 0.000 0.433 525 L N 0.126 121.221 121.223 -0.213 0.000 2.027 525 L HA -0.179 4.161 4.340 0.000 0.000 0.206 525 L C 2.945 179.705 176.870 -0.182 0.000 1.074 525 L CA 1.313 55.966 54.840 -0.312 0.000 0.745 525 L CB -1.116 40.504 42.059 -0.732 0.000 0.898 525 L HN 0.173 nan 8.230 nan 0.000 0.433 526 I N 0.409 120.896 120.570 -0.140 0.000 2.315 526 I HA -0.255 3.915 4.170 0.000 0.000 0.251 526 I C 2.617 178.733 176.117 -0.001 0.000 1.125 526 I CA 2.492 63.792 61.300 0.000 0.000 1.392 526 I CB -1.903 36.117 38.000 0.034 0.000 1.065 526 I HN 0.356 nan 8.210 nan 0.000 0.424 527 K N 0.087 120.471 120.400 -0.026 0.000 2.504 527 K HA 0.297 4.617 4.320 0.000 0.000 0.199 527 K C 0.771 177.356 176.600 -0.026 0.000 1.028 527 K CA 0.457 56.732 56.287 -0.020 0.000 1.164 527 K CB -0.390 32.096 32.500 -0.024 0.000 0.877 527 K HN 0.690 nan 8.250 nan 0.000 0.508 528 K N 0.221 120.604 120.400 -0.027 0.000 2.156 528 K HA 0.371 4.691 4.320 0.000 0.000 0.254 528 K C 0.418 177.018 176.600 0.000 0.000 0.950 528 K CA -0.647 55.625 56.287 -0.026 0.000 0.849 528 K CB 1.648 34.121 32.500 -0.046 0.000 1.100 528 K HN 0.237 nan 8.250 nan 0.000 0.434 529 E N 1.490 121.692 120.200 0.002 0.000 2.112 529 E HA -0.018 4.332 4.350 0.000 0.000 0.190 529 E C -0.512 176.104 176.600 0.026 0.000 0.979 529 E CA 1.089 57.498 56.400 0.015 0.000 0.814 529 E CB 0.328 30.034 29.700 0.011 0.000 0.762 529 E HN 0.291 nan 8.360 nan 0.000 0.460 530 K N 0.221 120.637 120.400 0.027 0.000 2.550 530 K HA 0.386 4.706 4.320 0.000 0.000 0.252 530 K C -1.713 174.913 176.600 0.043 0.000 0.943 530 K CA -0.396 55.917 56.287 0.044 0.000 0.806 530 K CB 3.205 35.733 32.500 0.046 0.000 1.289 530 K HN -0.134 nan 8.250 nan 0.000 0.435 531 V N 3.645 123.598 119.914 0.065 0.000 2.638 531 V HA 0.572 4.692 4.120 0.000 0.000 0.306 531 V C -2.055 174.116 176.094 0.128 0.000 1.052 531 V CA -0.499 61.837 62.300 0.061 0.000 0.885 531 V CB 1.429 33.262 31.823 0.017 0.000 0.999 531 V HN 0.772 nan 8.190 nan 0.000 0.424 532 Y N 6.381 126.684 120.300 0.005 0.000 2.350 532 Y HA 0.735 5.286 4.550 0.000 0.000 0.338 532 Y C -1.260 174.645 175.900 0.009 0.000 0.961 532 Y CA -0.823 57.286 58.100 0.015 0.000 1.100 532 Y CB 1.774 40.240 38.460 0.011 0.000 1.179 532 Y HN 0.780 nan 8.280 nan 0.000 0.454 533 L N 5.640 126.493 121.223 -0.615 0.000 2.346 533 L HA 0.962 5.302 4.340 0.000 0.000 0.274 533 L C -1.136 175.327 176.870 -0.678 0.000 1.007 533 L CA -0.902 53.661 54.840 -0.462 0.000 0.818 533 L CB 1.715 43.648 42.059 -0.211 0.000 1.284 533 L HN 0.872 nan 8.230 nan 0.000 0.424 534 A N 2.918 125.519 122.820 -0.365 0.000 2.486 534 A HA 0.476 4.796 4.320 0.000 0.000 0.300 534 A C -2.015 175.585 177.584 0.028 0.000 1.048 534 A CA -0.452 51.480 52.037 -0.174 0.000 0.696 534 A CB 1.217 20.182 19.000 -0.058 0.000 1.278 534 A HN 0.753 nan 8.150 nan 0.000 0.405 535 W N 2.383 123.661 121.300 -0.037 0.000 2.448 535 W HA 0.669 5.329 4.660 0.000 0.000 0.339 535 W C -1.211 175.329 176.519 0.035 0.000 1.124 535 W CA -0.206 57.141 57.345 0.004 0.000 1.262 535 W CB 1.331 30.795 29.460 0.007 0.000 1.251 535 W HN 0.588 nan 8.180 nan 0.000 0.597 536 V N 6.357 125.356 119.914 -1.525 0.000 3.000 536 V HA 0.258 4.378 4.120 0.000 0.000 0.300 536 V C -1.984 173.297 176.094 -1.355 0.000 1.251 536 V CA -1.791 59.746 62.300 -1.271 0.000 0.972 536 V CB 2.123 33.669 31.823 -0.462 0.000 1.065 536 V HN 0.517 nan 8.190 nan 0.000 0.431 545 N N -0.506 118.062 118.700 -0.221 0.000 2.354 545 N HA -0.052 4.688 4.740 0.000 0.000 0.179 545 N C 2.175 177.673 175.510 -0.020 0.000 1.021 545 N CA 1.617 54.670 53.050 0.006 0.000 0.887 545 N CB 0.203 38.750 38.487 0.100 0.000 0.974 545 N HN 0.775 nan 8.380 nan 0.000 0.437 546 E N 0.518 120.682 120.200 -0.060 0.000 2.204 546 E HA -0.166 4.184 4.350 0.000 0.000 0.194 546 E C 2.013 178.592 176.600 -0.036 0.000 0.989 546 E CA 1.584 57.960 56.400 -0.040 0.000 0.824 546 E CB -1.394 28.279 29.700 -0.046 0.000 0.756 546 E HN 0.708 nan 8.360 nan 0.000 0.477 547 Q N -0.022 119.741 119.800 -0.062 0.000 2.002 547 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 547 Q C 2.712 178.706 176.000 -0.011 0.000 0.988 547 Q CA 2.017 57.791 55.803 -0.049 0.000 0.843 547 Q CB -1.326 27.361 28.738 -0.085 0.000 0.908 547 Q HN 0.767 nan 8.270 nan 0.000 0.420 548 V N 1.182 121.108 119.914 0.019 0.000 2.490 548 V HA -0.267 3.853 4.120 0.000 0.000 0.250 548 V C 2.153 178.270 176.094 0.037 0.000 1.061 548 V CA 2.861 65.194 62.300 0.055 0.000 1.064 548 V CB -0.572 31.327 31.823 0.127 0.000 0.670 548 V HN 0.855 nan 8.190 nan 0.000 0.461 549 D N -0.017 120.400 120.400 0.027 0.000 2.078 549 D HA -0.183 4.457 4.640 0.000 0.000 0.193 549 D C 2.344 178.650 176.300 0.010 0.000 0.990 549 D CA 2.269 56.281 54.000 0.021 0.000 0.827 549 D CB -0.275 40.533 40.800 0.014 0.000 0.975 549 D HN 0.446 nan 8.370 nan 0.000 0.451 550 K N 0.096 120.496 120.400 0.000 0.000 2.113 550 K HA -0.155 4.165 4.320 0.000 0.000 0.208 550 K C 2.097 178.696 176.600 -0.002 0.000 1.047 550 K CA 1.581 57.866 56.287 -0.003 0.000 0.928 550 K CB -1.302 31.193 32.500 -0.010 0.000 0.716 550 K HN 0.250 nan 8.250 nan 0.000 0.446 551 L N -0.102 121.121 121.223 -0.001 0.000 2.042 551 L HA -0.074 4.266 4.340 0.000 0.000 0.210 551 L C 2.509 179.377 176.870 -0.003 0.000 1.076 551 L CA 1.424 56.261 54.840 -0.004 0.000 0.749 551 L CB -0.107 41.950 42.059 -0.003 0.000 0.893 551 L HN 0.254 nan 8.230 nan 0.000 0.432 552 V N -1.479 118.438 119.914 0.006 0.000 2.878 552 V HA -0.048 4.072 4.120 0.000 0.000 0.250 552 V C 1.406 177.504 176.094 0.007 0.000 1.075 552 V CA 1.190 63.495 62.300 0.009 0.000 1.096 552 V CB 0.023 31.860 31.823 0.024 0.000 0.724 552 V HN 0.532 nan 8.190 nan 0.000 0.467 553 S N 1.211 116.915 115.700 0.006 0.000 2.849 553 S HA 0.562 5.032 4.470 0.000 0.000 0.244 553 S C 0.502 175.102 174.600 0.001 0.000 1.297 553 S CA 0.148 58.351 58.200 0.004 0.000 1.241 553 S CB 0.035 63.239 63.200 0.006 0.000 0.958 553 S HN 0.472 nan 8.310 nan 0.000 0.489 554 A N 0.000 122.819 122.820 -0.001 0.000 2.254 554 A HA 0.000 4.320 4.320 0.000 0.000 0.244 554 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 554 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486