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 3hn9_1_C DATA FIRST_RESID 431 DATA SEQUENCE SISHSASATG NVCIEEIDVD GKFIRLKNTS EQDQPMGGWE MIRKIGDTSV DATA SEQUENCE SYKYTSRYVL KAGQTVTIWA ANAGVTASPP TDLIWKNQNS WGTGEDVKVI DATA SEQUENCE LKNSQGEEVA QRSTVFKT 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 431 S HA 0.000 nan 4.470 nan 0.000 0.327 431 S C 0.000 174.557 174.600 -0.072 0.000 1.055 431 S CA 0.000 58.201 58.200 0.002 0.000 1.107 431 S CB 0.000 63.202 63.200 0.003 0.000 0.593 432 I N 4.423 124.899 120.570 -0.157 0.000 2.389 432 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 432 I C 0.221 176.081 176.117 -0.429 0.000 0.999 432 I CA -0.468 60.591 61.300 -0.401 0.000 1.129 432 I CB 2.143 39.894 38.000 -0.416 0.000 1.288 432 I HN 0.725 nan 8.210 nan 0.000 0.444 433 S N 4.556 119.938 115.700 -0.531 0.000 2.600 433 S HA 0.705 5.175 4.470 -0.000 0.000 0.300 433 S C -0.952 173.255 174.600 -0.655 0.000 1.087 433 S CA -0.697 57.243 58.200 -0.433 0.000 0.965 433 S CB 1.647 64.735 63.200 -0.187 0.000 1.089 433 S HN 0.603 nan 8.310 nan 0.000 0.496 434 H N -0.188 118.833 119.070 -0.082 0.000 2.717 434 H HA 0.792 5.348 4.556 -0.000 0.000 0.366 434 H C -0.834 174.472 175.328 -0.037 0.000 1.132 434 H CA -0.551 55.458 56.048 -0.065 0.000 1.180 434 H CB 2.122 31.850 29.762 -0.056 0.000 1.678 434 H HN 0.655 nan 8.280 nan 0.000 0.537 435 S N 0.789 116.540 115.700 0.085 0.000 2.546 435 S HA 0.889 5.359 4.470 -0.000 0.000 0.274 435 S C -1.451 173.180 174.600 0.053 0.000 1.121 435 S CA -0.210 58.020 58.200 0.050 0.000 0.887 435 S CB 1.255 64.468 63.200 0.022 0.000 1.094 435 S HN 0.868 nan 8.310 nan 0.000 0.474 436 A N 1.764 124.608 122.820 0.040 0.000 2.601 436 A HA 0.907 5.227 4.320 -0.000 0.000 0.291 436 A C -1.015 176.586 177.584 0.028 0.000 1.075 436 A CA -0.405 51.653 52.037 0.036 0.000 0.671 436 A CB 1.255 20.276 19.000 0.036 0.000 1.277 436 A HN 1.600 nan 8.150 nan 0.000 0.417 437 S N -0.728 114.990 115.700 0.028 0.000 2.552 437 S HA 0.941 5.411 4.470 -0.000 0.000 0.272 437 S C -0.811 173.807 174.600 0.030 0.000 1.150 437 S CA -0.053 58.162 58.200 0.025 0.000 0.849 437 S CB 1.187 64.400 63.200 0.021 0.000 1.113 437 S HN 2.609 nan 8.310 nan 0.000 0.458 438 A N 0.875 123.712 122.820 0.029 0.000 2.540 438 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 438 A C 0.284 177.887 177.584 0.032 0.000 1.056 438 A CA -0.175 51.885 52.037 0.037 0.000 0.700 438 A CB 1.061 20.085 19.000 0.040 0.000 1.280 438 A HN 1.651 nan 8.150 nan 0.000 0.398 439 T N -0.935 113.640 114.554 0.035 0.000 3.040 439 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 439 T C 0.923 175.644 174.700 0.036 0.000 1.058 439 T CA 0.939 63.055 62.100 0.027 0.000 0.988 439 T CB 0.306 69.183 68.868 0.014 0.000 0.993 439 T HN 1.492 nan 8.240 nan 0.000 0.519 440 G N 0.982 109.816 108.800 0.057 0.000 3.214 440 G HA2 0.353 4.313 3.960 -0.000 0.000 0.188 440 G HA3 0.353 4.313 3.960 -0.000 0.000 0.188 440 G C 0.061 175.000 174.900 0.065 0.000 1.126 440 G CA -0.498 44.642 45.100 0.067 0.000 0.796 440 G HN 0.043 nan 8.290 nan 0.000 0.631 441 N N -0.723 118.022 118.700 0.075 0.000 2.331 441 N HA -0.013 4.727 4.740 -0.000 0.000 0.180 441 N C 0.631 176.155 175.510 0.024 0.000 1.019 441 N CA 0.574 53.648 53.050 0.040 0.000 0.881 441 N CB 0.166 38.669 38.487 0.027 0.000 0.972 441 N HN 0.132 nan 8.380 nan 0.000 0.435 442 V N 1.991 121.936 119.914 0.053 0.000 2.435 442 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 442 V C 0.493 176.614 176.094 0.046 0.000 1.030 442 V CA -1.086 61.224 62.300 0.015 0.000 0.881 442 V CB 1.333 33.130 31.823 -0.045 0.000 0.983 442 V HN 0.305 nan 8.190 nan 0.000 0.445 443 C N 3.972 123.284 119.300 0.021 0.000 2.719 443 C HA 0.793 5.252 4.460 -0.000 0.000 0.327 443 C C -0.210 174.796 174.990 0.026 0.000 1.238 443 C CA -1.165 57.872 59.018 0.031 0.000 1.727 443 C CB 0.874 28.628 27.740 0.023 0.000 2.256 443 C HN 0.734 nan 8.230 nan 0.000 0.489 444 I N 2.000 122.592 120.570 0.037 0.000 2.301 444 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 444 I C 1.265 177.400 176.117 0.031 0.000 1.046 444 I CA 0.403 61.725 61.300 0.037 0.000 1.282 444 I CB 0.629 38.658 38.000 0.048 0.000 1.409 444 I HN 0.858 nan 8.210 nan 0.000 0.484 445 E N 4.334 124.550 120.200 0.028 0.000 2.102 445 E HA 0.046 4.395 4.350 -0.000 0.000 0.190 445 E C 0.368 176.987 176.600 0.033 0.000 0.971 445 E CA 0.677 57.090 56.400 0.021 0.000 0.821 445 E CB 0.568 30.277 29.700 0.015 0.000 0.777 445 E HN 0.612 nan 8.360 nan 0.000 0.460 446 E N 0.133 120.375 120.200 0.070 0.000 2.308 446 E HA 0.304 4.654 4.350 -0.000 0.000 0.275 446 E C -1.422 175.227 176.600 0.081 0.000 0.890 446 E CA -0.419 56.032 56.400 0.085 0.000 0.754 446 E CB 1.581 31.381 29.700 0.166 0.000 1.207 446 E HN 0.009 nan 8.360 nan 0.000 0.426 447 I N 3.260 123.860 120.570 0.050 0.000 2.307 447 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 447 I C -0.057 175.998 176.117 -0.105 0.000 1.021 447 I CA -0.741 60.583 61.300 0.041 0.000 1.224 447 I CB 0.934 39.012 38.000 0.131 0.000 1.376 447 I HN 0.497 nan 8.210 nan 0.000 0.470 448 D N 5.420 125.535 120.400 -0.475 0.000 2.586 448 D HA -0.062 4.578 4.640 -0.000 0.000 0.234 448 D C 1.300 177.434 176.300 -0.276 0.000 1.132 448 D CA 0.093 53.641 54.000 -0.752 0.000 0.860 448 D CB 1.316 41.226 40.800 -1.484 0.000 1.159 448 D HN 0.399 nan 8.370 nan 0.000 0.490 449 V N 1.188 121.020 119.914 -0.137 0.000 2.490 449 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 449 V C 1.213 177.298 176.094 -0.015 0.000 1.061 449 V CA 1.518 63.841 62.300 0.039 0.000 1.064 449 V CB -0.295 31.581 31.823 0.089 0.000 0.670 449 V HN 0.421 nan 8.190 nan 0.000 0.461 450 D N 0.984 121.293 120.400 -0.152 0.000 2.340 450 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 450 D C 1.757 177.828 176.300 -0.382 0.000 1.039 450 D CA 1.011 54.902 54.000 -0.182 0.000 0.866 450 D CB 0.259 40.995 40.800 -0.106 0.000 0.913 450 D HN 0.766 nan 8.370 nan 0.000 0.523 451 G N 1.635 110.080 108.800 -0.593 0.000 2.176 451 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 451 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 451 G C 0.956 174.813 174.900 -1.739 0.000 1.024 451 G CA 0.387 44.678 45.100 -1.349 0.000 0.755 451 G HN 0.377 nan 8.290 nan 0.000 0.507 452 K N -1.191 118.622 120.400 -0.978 0.000 2.360 452 K HA 0.445 4.765 4.320 -0.000 0.000 0.196 452 K C 0.368 176.901 176.600 -0.113 0.000 1.049 452 K CA 0.717 56.727 56.287 -0.462 0.000 1.049 452 K CB 0.632 33.154 32.500 0.037 0.000 0.881 452 K HN 0.779 nan 8.250 nan 0.000 0.542 453 F N -1.301 118.500 119.950 -0.248 0.000 2.719 453 F HA 0.534 5.061 4.527 -0.000 0.000 0.309 453 F C -1.621 174.236 175.800 0.094 0.000 1.138 453 F CA -1.592 56.329 58.000 -0.132 0.000 0.943 453 F CB 0.905 39.409 39.000 -0.826 0.000 1.304 453 F HN -0.334 nan 8.300 nan 0.000 0.445 454 I N 2.372 123.119 120.570 0.295 0.000 2.465 454 I HA 0.542 4.711 4.170 -0.000 0.000 0.291 454 I C -0.736 175.452 176.117 0.118 0.000 1.014 454 I CA -0.786 60.630 61.300 0.194 0.000 1.093 454 I CB 2.246 40.303 38.000 0.094 0.000 1.267 454 I HN 0.759 nan 8.210 nan 0.000 0.431 455 R N 5.713 126.295 120.500 0.138 0.000 2.494 455 R HA 0.746 5.086 4.340 -0.000 0.000 0.305 455 R C -1.781 174.527 176.300 0.014 0.000 0.959 455 R CA -0.606 55.505 56.100 0.019 0.000 0.864 455 R CB 1.310 31.612 30.300 0.003 0.000 1.159 455 R HN 0.465 nan 8.270 nan 0.000 0.446 456 L N 2.795 124.010 121.223 -0.014 0.000 2.322 456 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 456 L C -0.614 176.241 176.870 -0.026 0.000 1.012 456 L CA -0.449 54.382 54.840 -0.014 0.000 0.815 456 L CB 1.768 43.809 42.059 -0.031 0.000 1.295 456 L HN 0.586 nan 8.230 nan 0.000 0.438 457 K N 1.021 121.405 120.400 -0.027 0.000 2.501 457 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 457 K C -1.270 175.305 176.600 -0.041 0.000 0.934 457 K CA -0.706 55.562 56.287 -0.032 0.000 0.797 457 K CB 1.477 33.965 32.500 -0.020 0.000 1.270 457 K HN 0.499 nan 8.250 nan 0.000 0.431 458 N N 2.143 120.810 118.700 -0.054 0.000 2.420 458 N HA 0.057 4.797 4.740 -0.000 0.000 0.249 458 N C 0.157 175.645 175.510 -0.036 0.000 1.033 458 N CA -0.119 52.896 53.050 -0.058 0.000 0.944 458 N CB 1.320 39.757 38.487 -0.084 0.000 1.113 458 N HN 0.700 nan 8.380 nan 0.000 0.502 459 T N -0.734 113.807 114.554 -0.023 0.000 3.060 459 T HA 0.081 4.431 4.350 -0.000 0.000 0.249 459 T C 0.997 175.690 174.700 -0.013 0.000 1.079 459 T CA -0.063 62.028 62.100 -0.014 0.000 1.013 459 T CB -0.251 68.613 68.868 -0.006 0.000 0.975 459 T HN 0.393 nan 8.240 nan 0.000 0.518 460 S N 0.839 116.531 115.700 -0.014 0.000 2.686 460 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 460 S C 0.681 175.270 174.600 -0.018 0.000 1.194 460 S CA -0.801 57.392 58.200 -0.012 0.000 0.990 460 S CB 1.164 64.360 63.200 -0.006 0.000 1.029 460 S HN 0.314 nan 8.310 nan 0.000 0.560 461 E N 0.199 120.390 120.200 -0.015 0.000 2.479 461 E HA 0.061 4.410 4.350 -0.000 0.000 0.193 461 E C -0.262 176.325 176.600 -0.022 0.000 1.049 461 E CA -0.023 56.367 56.400 -0.018 0.000 0.870 461 E CB 0.232 29.924 29.700 -0.013 0.000 0.944 461 E HN 0.708 nan 8.360 nan 0.000 0.492 462 Q N 0.246 120.031 119.800 -0.024 0.000 2.348 462 Q HA 0.346 4.686 4.340 -0.000 0.000 0.271 462 Q C -0.932 175.041 176.000 -0.045 0.000 1.067 462 Q CA -1.008 54.778 55.803 -0.028 0.000 0.839 462 Q CB 1.119 29.846 28.738 -0.018 0.000 1.354 462 Q HN -0.258 nan 8.270 nan 0.000 0.447 463 D N 1.492 121.859 120.400 -0.055 0.000 2.423 463 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 463 D C -0.699 175.548 176.300 -0.088 0.000 1.142 463 D CA 0.297 54.246 54.000 -0.084 0.000 0.884 463 D CB 0.667 41.414 40.800 -0.087 0.000 1.199 463 D HN 0.477 nan 8.370 nan 0.000 0.438 464 Q N 2.006 121.723 119.800 -0.139 0.000 2.347 464 Q HA 0.338 4.678 4.340 -0.000 0.000 0.265 464 Q C -2.771 173.082 176.000 -0.244 0.000 1.024 464 Q CA -1.871 53.836 55.803 -0.160 0.000 0.731 464 Q CB 2.007 30.628 28.738 -0.195 0.000 1.245 464 Q HN 0.096 nan 8.270 nan 0.000 0.472 465 P HA 0.121 nan 4.420 nan 0.000 0.275 465 P C -0.534 176.635 177.300 -0.219 0.000 1.227 465 P CA 0.036 63.055 63.100 -0.136 0.000 0.781 465 P CB 0.918 32.611 31.700 -0.013 0.000 0.906 466 M N 1.116 120.548 119.600 -0.279 0.000 2.625 466 M HA 0.205 4.685 4.480 -0.000 0.000 0.396 466 M C 0.811 177.131 176.300 0.032 0.000 1.174 466 M CA -0.156 54.750 55.300 -0.655 0.000 0.898 466 M CB 0.972 32.961 32.600 -1.018 0.000 1.450 466 M HN 0.370 nan 8.290 nan 0.000 0.522 467 G N -0.288 108.634 108.800 0.204 0.000 2.343 467 G HA2 0.389 4.349 3.960 -0.000 0.000 0.254 467 G HA3 0.389 4.349 3.960 -0.000 0.000 0.254 467 G C 0.985 176.109 174.900 0.373 0.000 1.277 467 G CA 0.771 46.030 45.100 0.266 0.000 0.909 467 G HN 0.662 nan 8.290 nan 0.000 0.502 468 G N 1.267 110.256 108.800 0.315 0.000 2.194 468 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 468 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 468 G C 0.220 175.296 174.900 0.293 0.000 0.987 468 G CA 0.033 45.281 45.100 0.245 0.000 0.635 468 G HN 0.631 nan 8.290 nan 0.000 0.520 469 W N 1.471 122.848 121.300 0.128 0.000 2.261 469 W HA 0.696 5.356 4.660 -0.000 0.000 0.323 469 W C 0.567 177.216 176.519 0.217 0.000 1.243 469 W CA -0.701 56.734 57.345 0.150 0.000 1.210 469 W CB 0.699 30.229 29.460 0.117 0.000 1.149 469 W HN 0.214 nan 8.180 nan 0.000 0.562 470 E N 2.935 123.337 120.200 0.337 0.000 2.195 470 E HA 0.492 4.841 4.350 -0.000 0.000 0.271 470 E C -1.202 175.546 176.600 0.248 0.000 0.923 470 E CA -0.947 55.586 56.400 0.223 0.000 0.790 470 E CB 1.385 31.147 29.700 0.104 0.000 1.155 470 E HN 0.504 nan 8.360 nan 0.000 0.402 471 M N 5.080 124.793 119.600 0.187 0.000 2.181 471 M HA 0.388 4.868 4.480 -0.000 0.000 0.323 471 M C -1.725 174.615 176.300 0.068 0.000 1.004 471 M CA -0.692 54.676 55.300 0.113 0.000 0.941 471 M CB 0.800 33.413 32.600 0.021 0.000 1.579 471 M HN 0.451 nan 8.290 nan 0.000 0.427 472 I N 4.894 125.508 120.570 0.072 0.000 2.339 472 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 472 I C -0.103 176.049 176.117 0.057 0.000 0.994 472 I CA -0.352 60.995 61.300 0.079 0.000 1.191 472 I CB 1.357 39.391 38.000 0.058 0.000 1.343 472 I HN 0.584 nan 8.210 nan 0.000 0.458 473 R N 6.650 127.194 120.500 0.073 0.000 2.255 473 R HA 0.420 4.760 4.340 -0.000 0.000 0.326 473 R C -0.831 175.438 176.300 -0.053 0.000 0.986 473 R CA -0.613 55.478 56.100 -0.014 0.000 0.847 473 R CB 0.925 31.175 30.300 -0.084 0.000 1.111 473 R HN 0.617 nan 8.270 nan 0.000 0.452 474 K N 5.972 126.348 120.400 -0.041 0.000 2.358 474 K HA 0.379 4.699 4.320 -0.000 0.000 0.260 474 K C -1.137 175.446 176.600 -0.028 0.000 0.956 474 K CA -0.535 55.733 56.287 -0.032 0.000 0.834 474 K CB 1.030 33.527 32.500 -0.005 0.000 1.102 474 K HN 0.532 nan 8.250 nan 0.000 0.431 475 I N 4.792 125.342 120.570 -0.035 0.000 2.439 475 I HA 0.287 4.456 4.170 -0.000 0.000 0.285 475 I C 0.824 176.939 176.117 -0.003 0.000 1.021 475 I CA -0.318 60.979 61.300 -0.005 0.000 1.091 475 I CB 1.640 39.638 38.000 -0.003 0.000 1.242 475 I HN 1.056 nan 8.210 nan 0.000 0.439 476 G N 5.766 114.570 108.800 0.008 0.000 2.660 476 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.321 476 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.321 476 G C 0.533 175.431 174.900 -0.003 0.000 1.246 476 G CA 0.867 45.969 45.100 0.003 0.000 1.000 476 G HN 0.843 nan 8.290 nan 0.000 0.550 477 D N 0.375 120.771 120.400 -0.007 0.000 2.328 477 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 477 D C 0.826 177.119 176.300 -0.012 0.000 1.072 477 D CA 1.106 55.101 54.000 -0.008 0.000 0.850 477 D CB 0.017 40.812 40.800 -0.007 0.000 0.922 477 D HN 0.481 nan 8.370 nan 0.000 0.516 478 T N -0.193 114.349 114.554 -0.018 0.000 2.848 478 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 478 T C -0.779 173.899 174.700 -0.036 0.000 0.995 478 T CA -0.671 61.413 62.100 -0.027 0.000 0.970 478 T CB 1.855 70.701 68.868 -0.036 0.000 0.976 478 T HN -0.129 nan 8.240 nan 0.000 0.441 479 S N 1.889 117.572 115.700 -0.027 0.000 2.482 479 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 479 S C -0.512 174.080 174.600 -0.013 0.000 1.091 479 S CA -0.752 57.437 58.200 -0.019 0.000 1.057 479 S CB 1.496 64.697 63.200 0.002 0.000 1.031 479 S HN 0.517 nan 8.310 nan 0.000 0.485 480 V N 2.541 122.454 119.914 -0.002 0.000 2.487 480 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 480 V C -0.062 176.183 176.094 0.253 0.000 1.028 480 V CA -0.671 61.656 62.300 0.044 0.000 0.860 480 V CB 1.868 33.600 31.823 -0.153 0.000 0.991 480 V HN 0.874 nan 8.190 nan 0.000 0.427 481 S N 3.382 119.237 115.700 0.259 0.000 2.616 481 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 481 S C -1.053 173.785 174.600 0.397 0.000 1.234 481 S CA -0.384 57.970 58.200 0.257 0.000 1.028 481 S CB 1.128 64.402 63.200 0.124 0.000 0.988 481 S HN 0.709 nan 8.310 nan 0.000 0.522 482 Y N 1.680 121.966 120.300 -0.023 0.000 2.386 482 Y HA 0.439 4.989 4.550 -0.000 0.000 0.334 482 Y C -1.000 174.712 175.900 -0.312 0.000 1.002 482 Y CA -0.806 57.090 58.100 -0.340 0.000 1.068 482 Y CB 0.884 38.637 38.460 -1.179 0.000 1.203 482 Y HN 0.376 nan 8.280 nan 0.000 0.443 483 K N 5.993 125.892 120.400 -0.834 0.000 2.206 483 K HA 0.240 4.559 4.320 -0.000 0.000 0.264 483 K C -1.492 174.672 176.600 -0.727 0.000 0.967 483 K CA -0.727 55.271 56.287 -0.482 0.000 0.844 483 K CB 1.469 33.819 32.500 -0.251 0.000 1.099 483 K HN 0.664 nan 8.250 nan 0.000 0.441 484 Y N 1.225 121.433 120.300 -0.154 0.000 2.377 484 Y HA -0.036 4.514 4.550 -0.000 0.000 0.330 484 Y C 1.376 177.243 175.900 -0.056 0.000 1.108 484 Y CA 0.130 58.178 58.100 -0.088 0.000 1.308 484 Y CB 0.505 38.975 38.460 0.018 0.000 1.216 484 Y HN 0.516 nan 8.280 nan 0.000 0.518 485 T N -0.947 113.644 114.554 0.061 0.000 2.902 485 T HA 0.019 4.369 4.350 -0.000 0.000 0.301 485 T C 1.293 176.084 174.700 0.153 0.000 1.012 485 T CA -0.166 61.977 62.100 0.073 0.000 1.151 485 T CB 0.847 69.763 68.868 0.079 0.000 0.946 485 T HN 0.818 nan 8.240 nan 0.000 0.542 486 S N 3.004 118.771 115.700 0.111 0.000 2.428 486 S HA -0.270 4.200 4.470 -0.000 0.000 0.240 486 S C 1.480 176.149 174.600 0.115 0.000 1.036 486 S CA 1.017 59.286 58.200 0.114 0.000 1.009 486 S CB -0.452 62.795 63.200 0.077 0.000 0.803 486 S HN 0.821 nan 8.310 nan 0.000 0.486 487 R N -0.409 120.161 120.500 0.118 0.000 2.466 487 R HA 0.400 4.740 4.340 -0.000 0.000 0.279 487 R C -0.495 175.862 176.300 0.095 0.000 0.976 487 R CA -0.277 55.876 56.100 0.087 0.000 1.081 487 R CB -0.292 30.047 30.300 0.065 0.000 1.215 487 R HN 0.527 nan 8.270 nan 0.000 0.546 488 Y N 0.333 120.644 120.300 0.018 0.000 2.316 488 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 488 Y C -0.369 175.472 175.900 -0.099 0.000 1.083 488 Y CA -0.707 57.387 58.100 -0.011 0.000 1.206 488 Y CB 0.852 39.345 38.460 0.056 0.000 1.195 488 Y HN -0.259 nan 8.280 nan 0.000 0.497 489 V N 7.608 127.011 119.914 -0.852 0.000 2.588 489 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 489 V C -1.084 174.500 176.094 -0.850 0.000 1.042 489 V CA -1.023 60.901 62.300 -0.628 0.000 0.877 489 V CB 1.634 33.245 31.823 -0.352 0.000 0.996 489 V HN 0.603 nan 8.190 nan 0.000 0.425 490 L N 5.405 126.334 121.223 -0.490 0.000 2.262 490 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 490 L C 0.206 176.942 176.870 -0.223 0.000 1.035 490 L CA 0.193 54.858 54.840 -0.291 0.000 0.820 490 L CB 0.599 42.552 42.059 -0.176 0.000 1.204 490 L HN 0.573 nan 8.230 nan 0.000 0.424 491 K N 3.635 123.927 120.400 -0.180 0.000 2.168 491 K HA 0.550 4.870 4.320 -0.000 0.000 0.258 491 K C 0.099 176.642 176.600 -0.095 0.000 1.010 491 K CA -0.280 55.929 56.287 -0.131 0.000 0.929 491 K CB 0.758 33.192 32.500 -0.110 0.000 0.998 491 K HN 0.815 nan 8.250 nan 0.000 0.479 492 A N 0.989 123.764 122.820 -0.075 0.000 2.598 492 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 492 A C 1.226 178.783 177.584 -0.045 0.000 1.032 492 A CA 1.032 53.036 52.037 -0.055 0.000 0.760 492 A CB -1.022 17.953 19.000 -0.043 0.000 0.946 492 A HN 0.949 nan 8.150 nan 0.000 0.512 493 G N 1.113 109.890 108.800 -0.039 0.000 2.180 493 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 493 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 493 G C 0.189 175.070 174.900 -0.031 0.000 0.989 493 G CA 0.833 45.915 45.100 -0.031 0.000 0.692 493 G HN 0.923 nan 8.290 nan 0.000 0.526 494 Q N 0.224 120.000 119.800 -0.040 0.000 2.205 494 Q HA 0.693 5.033 4.340 -0.000 0.000 0.249 494 Q C 0.627 176.611 176.000 -0.027 0.000 0.948 494 Q CA 0.319 56.102 55.803 -0.033 0.000 0.895 494 Q CB 1.526 30.240 28.738 -0.039 0.000 1.249 494 Q HN 0.631 nan 8.270 nan 0.000 0.458 495 T N -2.655 111.892 114.554 -0.013 0.000 2.912 495 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 495 T C -0.191 174.521 174.700 0.021 0.000 1.030 495 T CA -0.835 61.259 62.100 -0.010 0.000 1.020 495 T CB 1.283 70.137 68.868 -0.023 0.000 1.056 495 T HN 0.387 nan 8.240 nan 0.000 0.480 496 V N -0.656 119.269 119.914 0.018 0.000 2.577 496 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 496 V C -0.416 175.654 176.094 -0.040 0.000 1.042 496 V CA -0.720 61.605 62.300 0.042 0.000 0.872 496 V CB 1.392 33.271 31.823 0.094 0.000 0.998 496 V HN 1.036 nan 8.190 nan 0.000 0.423 497 T N 6.739 121.245 114.554 -0.080 0.000 2.770 497 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 497 T C -0.245 174.281 174.700 -0.290 0.000 0.988 497 T CA -0.235 61.695 62.100 -0.282 0.000 0.957 497 T CB 1.007 69.572 68.868 -0.505 0.000 0.930 497 T HN 0.587 nan 8.240 nan 0.000 0.443 498 I N 3.568 123.951 120.570 -0.312 0.000 2.304 498 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 498 I C -0.554 175.536 176.117 -0.046 0.000 1.018 498 I CA -0.917 60.222 61.300 -0.269 0.000 1.260 498 I CB 0.610 38.218 38.000 -0.654 0.000 1.390 498 I HN 0.652 nan 8.210 nan 0.000 0.475 499 W N 4.146 125.544 121.300 0.164 0.000 2.512 499 W HA 0.656 5.316 4.660 -0.000 0.000 0.335 499 W C 0.459 177.197 176.519 0.366 0.000 1.088 499 W CA -0.572 56.936 57.345 0.271 0.000 1.236 499 W CB 1.264 30.822 29.460 0.162 0.000 1.307 499 W HN 0.575 nan 8.180 nan 0.000 0.567 500 A N 1.705 124.906 122.820 0.635 0.000 2.561 500 A HA 0.349 4.669 4.320 -0.000 0.000 0.234 500 A C 1.371 179.161 177.584 0.344 0.000 1.055 500 A CA 0.598 52.913 52.037 0.462 0.000 0.756 500 A CB 0.165 19.330 19.000 0.275 0.000 0.986 500 A HN 1.046 nan 8.150 nan 0.000 0.505 501 A N 2.164 125.137 122.820 0.254 0.000 2.019 501 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 501 A C 1.494 179.144 177.584 0.110 0.000 1.164 501 A CA 1.672 53.812 52.037 0.172 0.000 0.644 501 A CB -0.503 18.577 19.000 0.132 0.000 0.805 501 A HN 1.053 nan 8.150 nan 0.000 0.449 502 N N -0.340 118.419 118.700 0.098 0.000 2.320 502 N HA 0.357 5.097 4.740 -0.000 0.000 0.237 502 N C 0.710 176.251 175.510 0.051 0.000 1.129 502 N CA 0.657 53.740 53.050 0.056 0.000 0.854 502 N CB 0.040 38.550 38.487 0.037 0.000 1.083 502 N HN 0.243 nan 8.380 nan 0.000 0.504 503 A N -0.232 122.635 122.820 0.078 0.000 2.178 503 A HA 0.465 4.785 4.320 -0.000 0.000 0.211 503 A C 1.607 179.181 177.584 -0.018 0.000 1.157 503 A CA 0.505 52.595 52.037 0.088 0.000 0.780 503 A CB -0.514 18.649 19.000 0.271 0.000 0.828 503 A HN 0.590 nan 8.150 nan 0.000 0.476 504 G N -1.872 106.892 108.800 -0.060 0.000 2.141 504 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.231 504 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.231 504 G C -0.002 174.785 174.900 -0.188 0.000 0.984 504 G CA 0.119 45.162 45.100 -0.095 0.000 0.660 504 G HN 0.851 nan 8.290 nan 0.000 0.525 505 V N 2.051 121.788 119.914 -0.294 0.000 2.409 505 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 505 V C 0.702 176.591 176.094 -0.342 0.000 1.020 505 V CA -0.046 61.959 62.300 -0.492 0.000 0.848 505 V CB 1.653 32.766 31.823 -1.184 0.000 0.990 505 V HN 0.429 nan 8.190 nan 0.000 0.430 506 T N 3.357 117.765 114.554 -0.243 0.000 2.907 506 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 506 T C 0.560 175.179 174.700 -0.134 0.000 1.017 506 T CA -0.143 61.873 62.100 -0.141 0.000 1.118 506 T CB 1.242 70.055 68.868 -0.092 0.000 0.948 506 T HN 0.976 nan 8.240 nan 0.000 0.531 507 A N 2.101 124.887 122.820 -0.056 0.000 2.547 507 A HA 0.449 4.769 4.320 -0.000 0.000 0.233 507 A C 0.806 178.394 177.584 0.006 0.000 1.067 507 A CA -0.189 51.849 52.037 0.002 0.000 0.763 507 A CB -0.091 18.936 19.000 0.045 0.000 1.007 507 A HN 1.104 nan 8.150 nan 0.000 0.506 508 S N 2.463 118.190 115.700 0.045 0.000 2.769 508 S HA 0.396 4.865 4.470 -0.000 0.000 0.150 508 S C -2.968 171.684 174.600 0.087 0.000 1.034 508 S CA -0.909 57.320 58.200 0.049 0.000 1.096 508 S CB 0.435 63.649 63.200 0.023 0.000 1.567 508 S HN 0.574 nan 8.310 nan 0.000 0.435 509 P HA 0.271 nan 4.420 nan 0.000 0.269 509 P C -2.035 175.331 177.300 0.110 0.000 1.215 509 P CA -0.797 62.390 63.100 0.146 0.000 0.780 509 P CB 0.062 31.859 31.700 0.162 0.000 0.898 510 P HA 0.012 nan 4.420 nan 0.000 0.255 510 P C 1.023 178.468 177.300 0.242 0.000 1.248 510 P CA 0.569 63.802 63.100 0.221 0.000 0.807 510 P CB -0.132 31.613 31.700 0.076 0.000 1.150 511 T N -3.441 111.207 114.554 0.157 0.000 3.031 511 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 511 T C 0.001 174.799 174.700 0.164 0.000 1.060 511 T CA 0.276 62.457 62.100 0.134 0.000 1.135 511 T CB -0.381 68.540 68.868 0.087 0.000 0.896 511 T HN -0.088 nan 8.240 nan 0.000 0.472 512 D N 1.004 121.523 120.400 0.199 0.000 2.473 512 D HA 0.563 5.203 4.640 -0.000 0.000 0.253 512 D C -0.972 175.490 176.300 0.270 0.000 1.233 512 D CA -0.378 53.815 54.000 0.321 0.000 0.908 512 D CB 1.616 42.615 40.800 0.332 0.000 1.170 512 D HN 0.307 nan 8.370 nan 0.000 0.558 513 L N 1.569 122.959 121.223 0.279 0.000 2.332 513 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 513 L C -0.205 176.844 176.870 0.297 0.000 1.016 513 L CA -1.258 53.704 54.840 0.203 0.000 0.809 513 L CB 1.216 43.324 42.059 0.083 0.000 1.280 513 L HN 0.172 nan 8.230 nan 0.000 0.447 514 I N 0.156 120.874 120.570 0.247 0.000 2.437 514 I HA 0.162 4.332 4.170 -0.000 0.000 0.298 514 I C -0.579 175.762 176.117 0.374 0.000 0.984 514 I CA -0.393 61.092 61.300 0.307 0.000 1.214 514 I CB 1.608 39.739 38.000 0.219 0.000 1.365 514 I HN 0.617 nan 8.210 nan 0.000 0.469 515 W N 7.356 128.792 121.300 0.226 0.000 2.416 515 W HA 0.231 4.891 4.660 -0.000 0.000 0.318 515 W C 0.442 177.076 176.519 0.193 0.000 1.150 515 W CA -1.167 56.334 57.345 0.260 0.000 1.392 515 W CB 0.530 30.114 29.460 0.207 0.000 1.311 515 W HN 0.527 nan 8.180 nan 0.000 0.436 516 K N 4.775 125.465 120.400 0.483 0.000 2.412 516 K HA 0.002 4.322 4.320 -0.000 0.000 0.281 516 K C 0.496 177.197 176.600 0.168 0.000 1.027 516 K CA 0.526 56.962 56.287 0.250 0.000 0.989 516 K CB 0.180 32.777 32.500 0.162 0.000 0.935 516 K HN 0.662 nan 8.250 nan 0.000 0.475 517 N N 0.623 119.382 118.700 0.098 0.000 2.778 517 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 517 N C -1.118 174.377 175.510 -0.026 0.000 1.069 517 N CA 1.052 54.124 53.050 0.036 0.000 0.831 517 N CB -0.581 37.922 38.487 0.027 0.000 1.142 517 N HN 0.661 nan 8.380 nan 0.000 0.573 518 Q N 0.805 120.571 119.800 -0.058 0.000 2.372 518 Q HA 0.346 4.686 4.340 -0.000 0.000 0.259 518 Q C -0.327 175.640 176.000 -0.056 0.000 0.993 518 Q CA -0.336 55.334 55.803 -0.221 0.000 0.854 518 Q CB 1.092 29.360 28.738 -0.784 0.000 1.231 518 Q HN 0.206 nan 8.270 nan 0.000 0.462 519 N N 0.310 118.999 118.700 -0.018 0.000 2.408 519 N HA 0.158 4.898 4.740 -0.000 0.000 0.260 519 N C -0.138 175.451 175.510 0.131 0.000 1.242 519 N CA -0.160 52.923 53.050 0.054 0.000 0.959 519 N CB 0.688 39.191 38.487 0.027 0.000 1.201 519 N HN 0.491 nan 8.380 nan 0.000 0.511 520 S N -0.056 115.686 115.700 0.071 0.000 2.560 520 S HA 0.043 4.513 4.470 -0.000 0.000 0.284 520 S C 0.329 174.923 174.600 -0.010 0.000 1.327 520 S CA -0.405 57.758 58.200 -0.062 0.000 1.055 520 S CB -0.117 62.992 63.200 -0.151 0.000 0.868 520 S HN 0.750 nan 8.310 nan 0.000 0.506 521 W N 1.740 123.012 121.300 -0.046 0.000 3.067 521 W HA 0.649 5.309 4.660 -0.000 0.000 0.417 521 W C 0.691 177.175 176.519 -0.058 0.000 1.029 521 W CA -0.541 56.764 57.345 -0.067 0.000 1.992 521 W CB -0.833 28.576 29.460 -0.086 0.000 1.122 521 W HN 1.266 nan 8.180 nan 0.000 0.681 522 G N 0.200 108.921 108.800 -0.132 0.000 2.693 522 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 522 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 522 G C 0.148 174.965 174.900 -0.137 0.000 1.354 522 G CA 0.544 45.582 45.100 -0.104 0.000 0.873 522 G HN 0.427 nan 8.290 nan 0.000 0.562 523 T N -1.516 112.952 114.554 -0.142 0.000 3.409 523 T HA 0.454 4.804 4.350 -0.000 0.000 0.188 523 T C 2.114 176.506 174.700 -0.514 0.000 0.929 523 T CA 1.453 63.433 62.100 -0.200 0.000 1.184 523 T CB -0.386 68.400 68.868 -0.137 0.000 1.570 523 T HN 1.882 nan 8.240 nan 0.000 0.367 524 G N 3.144 111.541 108.800 -0.672 0.000 3.302 524 G HA2 0.154 4.113 3.960 -0.000 0.000 0.220 524 G HA3 0.154 4.113 3.960 -0.000 0.000 0.220 524 G C -0.061 174.173 174.900 -1.110 0.000 1.297 524 G CA 0.126 44.419 45.100 -1.346 0.000 1.213 524 G HN 0.410 nan 8.290 nan 0.000 0.508 525 E N 1.129 120.908 120.200 -0.701 0.000 2.183 525 E HA 0.192 4.542 4.350 -0.000 0.000 0.271 525 E C -0.701 175.958 176.600 0.100 0.000 0.919 525 E CA -0.785 55.494 56.400 -0.202 0.000 0.781 525 E CB 1.458 31.106 29.700 -0.087 0.000 1.140 525 E HN 0.096 nan 8.360 nan 0.000 0.402 526 D N 1.217 121.737 120.400 0.199 0.000 2.533 526 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 526 D C -0.208 176.198 176.300 0.177 0.000 1.137 526 D CA 0.398 54.547 54.000 0.248 0.000 0.867 526 D CB 0.600 41.486 40.800 0.143 0.000 1.170 526 D HN -0.022 nan 8.370 nan 0.000 0.474 527 V N 2.630 122.656 119.914 0.186 0.000 2.540 527 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 527 V C 0.141 176.284 176.094 0.082 0.000 1.035 527 V CA -0.888 61.493 62.300 0.136 0.000 0.873 527 V CB 2.027 33.974 31.823 0.207 0.000 0.992 527 V HN 0.359 nan 8.190 nan 0.000 0.428 528 K N 3.209 123.638 120.400 0.047 0.000 2.376 528 K HA 0.804 5.124 4.320 -0.000 0.000 0.257 528 K C -1.817 174.799 176.600 0.026 0.000 0.939 528 K CA -0.469 55.840 56.287 0.036 0.000 0.809 528 K CB 2.169 34.685 32.500 0.028 0.000 1.121 528 K HN 0.508 nan 8.250 nan 0.000 0.425 529 V N 5.902 125.837 119.914 0.035 0.000 2.540 529 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 529 V C -0.468 175.650 176.094 0.040 0.000 1.035 529 V CA -0.786 61.534 62.300 0.033 0.000 0.873 529 V CB 1.686 33.530 31.823 0.036 0.000 0.992 529 V HN 0.724 nan 8.190 nan 0.000 0.428 530 I N 4.744 125.339 120.570 0.042 0.000 2.608 530 I HA 0.531 4.700 4.170 -0.000 0.000 0.295 530 I C -1.117 175.042 176.117 0.071 0.000 1.049 530 I CA -0.827 60.502 61.300 0.049 0.000 1.063 530 I CB 2.233 40.255 38.000 0.036 0.000 1.248 530 I HN 0.437 nan 8.210 nan 0.000 0.424 531 L N 6.639 127.914 121.223 0.088 0.000 2.333 531 L HA 0.530 4.869 4.340 -0.000 0.000 0.280 531 L C -1.084 175.849 176.870 0.105 0.000 1.004 531 L CA -0.102 54.827 54.840 0.147 0.000 0.820 531 L CB 1.016 43.195 42.059 0.201 0.000 1.247 531 L HN 0.445 nan 8.230 nan 0.000 0.416 532 K N 3.358 123.810 120.400 0.087 0.000 2.221 532 K HA 0.446 4.766 4.320 -0.000 0.000 0.258 532 K C -0.466 175.975 176.600 -0.264 0.000 0.944 532 K CA -0.905 55.343 56.287 -0.065 0.000 0.823 532 K CB 1.315 33.786 32.500 -0.048 0.000 1.113 532 K HN 0.762 nan 8.250 nan 0.000 0.431 533 N N 0.113 118.416 118.700 -0.662 0.000 2.290 533 N HA -0.077 4.663 4.740 -0.000 0.000 0.269 533 N C 0.858 175.859 175.510 -0.848 0.000 1.295 533 N CA -0.033 52.126 53.050 -1.484 0.000 0.932 533 N CB -0.142 37.571 38.487 -1.289 0.000 1.128 533 N HN 0.505 nan 8.380 nan 0.000 0.532 534 S N -1.768 113.462 115.700 -0.783 0.000 2.419 534 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 534 S C 1.158 175.650 174.600 -0.179 0.000 1.019 534 S CA 1.071 59.115 58.200 -0.260 0.000 0.982 534 S CB -0.660 62.482 63.200 -0.098 0.000 0.789 534 S HN 0.683 nan 8.310 nan 0.000 0.490 535 Q N 0.627 120.293 119.800 -0.224 0.000 2.280 535 Q HA 0.388 4.728 4.340 -0.000 0.000 0.201 535 Q C 1.135 177.057 176.000 -0.130 0.000 0.890 535 Q CA 0.159 55.876 55.803 -0.143 0.000 0.947 535 Q CB 0.235 28.895 28.738 -0.129 0.000 1.081 535 Q HN 0.717 nan 8.270 nan 0.000 0.502 536 G N 1.550 110.257 108.800 -0.156 0.000 2.160 536 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.251 536 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.251 536 G C -0.362 174.474 174.900 -0.107 0.000 1.008 536 G CA 0.032 45.066 45.100 -0.111 0.000 0.724 536 G HN 0.364 nan 8.290 nan 0.000 0.514 537 E N 0.561 120.671 120.200 -0.149 0.000 2.283 537 E HA 0.391 4.741 4.350 -0.000 0.000 0.278 537 E C 0.245 176.777 176.600 -0.113 0.000 1.027 537 E CA -0.450 55.879 56.400 -0.118 0.000 0.843 537 E CB 0.755 30.378 29.700 -0.129 0.000 1.062 537 E HN 0.469 nan 8.360 nan 0.000 0.401 538 E N 2.028 122.190 120.200 -0.064 0.000 2.220 538 E HA -0.009 4.341 4.350 -0.000 0.000 0.272 538 E C 0.574 177.154 176.600 -0.033 0.000 1.099 538 E CA -0.078 56.301 56.400 -0.035 0.000 0.907 538 E CB 0.628 30.320 29.700 -0.014 0.000 1.022 538 E HN 0.378 nan 8.360 nan 0.000 0.428 539 V N 0.350 120.248 119.914 -0.026 0.000 3.621 539 V HA 0.549 4.669 4.120 -0.000 0.000 0.285 539 V C 0.344 176.469 176.094 0.052 0.000 1.346 539 V CA 0.305 62.607 62.300 0.004 0.000 1.104 539 V CB 0.065 31.888 31.823 -0.000 0.000 0.913 539 V HN 0.512 nan 8.190 nan 0.000 0.432 540 A N -0.213 122.641 122.820 0.056 0.000 2.594 540 A HA 0.728 5.047 4.320 -0.000 0.000 0.296 540 A C -1.202 176.413 177.584 0.052 0.000 1.056 540 A CA -0.463 51.611 52.037 0.060 0.000 0.693 540 A CB 1.670 20.719 19.000 0.083 0.000 1.278 540 A HN 0.352 nan 8.150 nan 0.000 0.408 541 Q N 0.315 120.142 119.800 0.044 0.000 2.379 541 Q HA 0.756 5.095 4.340 -0.000 0.000 0.278 541 Q C -1.072 174.953 176.000 0.041 0.000 1.068 541 Q CA -0.704 55.123 55.803 0.040 0.000 0.816 541 Q CB 2.333 31.089 28.738 0.030 0.000 1.387 541 Q HN 0.859 nan 8.270 nan 0.000 0.413 542 R N 1.184 121.711 120.500 0.044 0.000 2.643 542 R HA 0.643 4.983 4.340 -0.000 0.000 0.269 542 R C -1.841 174.490 176.300 0.052 0.000 1.037 542 R CA -0.278 55.852 56.100 0.051 0.000 0.894 542 R CB 2.209 32.544 30.300 0.058 0.000 1.238 542 R HN 0.648 nan 8.270 nan 0.000 0.459 543 S N 0.842 116.573 115.700 0.051 0.000 2.540 543 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 543 S C -1.384 173.220 174.600 0.007 0.000 1.123 543 S CA -0.613 57.608 58.200 0.035 0.000 0.907 543 S CB 2.282 65.493 63.200 0.019 0.000 1.081 543 S HN 0.558 nan 8.310 nan 0.000 0.476 544 T N 2.051 116.595 114.554 -0.017 0.000 2.824 544 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 544 T C -0.840 173.760 174.700 -0.166 0.000 0.993 544 T CA -0.477 61.515 62.100 -0.181 0.000 0.967 544 T CB 1.288 70.050 68.868 -0.175 0.000 0.960 544 T HN 0.348 nan 8.240 nan 0.000 0.441 545 V N 4.050 123.785 119.914 -0.299 0.000 2.487 545 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 545 V C -1.084 174.859 176.094 -0.253 0.000 1.028 545 V CA -0.890 61.328 62.300 -0.137 0.000 0.860 545 V CB 1.254 33.023 31.823 -0.090 0.000 0.991 545 V HN 0.785 nan 8.190 nan 0.000 0.427 546 F N 3.636 123.553 119.950 -0.055 0.000 2.436 546 F HA 0.765 5.292 4.527 -0.000 0.000 0.340 546 F C 0.262 176.043 175.800 -0.032 0.000 1.113 546 F CA -0.583 57.390 58.000 -0.045 0.000 1.022 546 F CB 1.783 40.767 39.000 -0.028 0.000 1.128 546 F HN 0.299 nan 8.300 nan 0.000 0.466 547 K N 0.559 121.036 120.400 0.128 0.000 2.480 547 K HA 0.747 5.066 4.320 -0.000 0.000 0.258 547 K C -0.566 176.073 176.600 0.064 0.000 0.990 547 K CA -0.618 55.712 56.287 0.072 0.000 0.857 547 K CB 1.979 34.496 32.500 0.028 0.000 1.384 547 K HN 0.717 nan 8.250 nan 0.000 0.446 548 T N 0.000 114.580 114.554 0.043 0.000 3.816 548 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 548 T CA 0.000 62.121 62.100 0.035 0.000 1.349 548 T CB 0.000 68.886 68.868 0.029 0.000 0.612 548 T HN 0.000 nan 8.240 nan 0.000 0.658