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 3ead_1_B DATA FIRST_RESID 441 DATA SEQUENCE PIRMYFEPGH YTVMENCGEF EVRVVRRGDI STYASVEYET QDGTASAGTD DATA SEQUENCE FVGRKGLLSF PPGVDEQRFR IEVIDDDVFE EDECFYIRLF NPSEGVKLAV DATA SEQUENCE PMIATVMILD DDHA 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 441 P HA 0.000 nan 4.420 nan 0.000 0.216 441 P C 0.000 177.296 177.300 -0.007 0.000 1.155 441 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 441 P CB 0.000 31.700 31.700 0.000 0.000 0.726 442 I N 3.722 124.280 120.570 -0.020 0.000 2.821 442 I HA 0.021 4.193 4.170 0.003 0.000 0.294 442 I C 0.995 177.085 176.117 -0.044 0.000 1.210 442 I CA 0.807 62.083 61.300 -0.042 0.000 1.430 442 I CB 0.113 38.078 38.000 -0.058 0.000 1.356 442 I HN 0.418 nan 8.210 nan 0.000 0.563 443 R N 5.318 125.786 120.500 -0.054 0.000 2.712 443 R HA 0.744 5.086 4.340 0.003 0.000 0.272 443 R C -1.701 174.548 176.300 -0.085 0.000 1.032 443 R CA -1.114 54.966 56.100 -0.034 0.000 0.874 443 R CB 1.839 32.175 30.300 0.060 0.000 1.256 443 R HN 0.367 nan 8.270 nan 0.000 0.468 444 M N 1.517 121.075 119.600 -0.070 0.000 2.464 444 M HA 0.563 5.045 4.480 0.003 0.000 0.308 444 M C -1.659 174.654 176.300 0.021 0.000 1.127 444 M CA -0.754 54.436 55.300 -0.182 0.000 0.913 444 M CB 2.340 34.763 32.600 -0.295 0.000 1.689 444 M HN 0.758 nan 8.290 nan 0.000 0.445 445 Y N -0.957 119.277 120.300 -0.111 0.000 2.689 445 Y HA 0.661 5.212 4.550 0.002 0.000 0.333 445 Y C -1.696 174.163 175.900 -0.069 0.000 1.208 445 Y CA -1.753 56.302 58.100 -0.076 0.000 1.055 445 Y CB 0.729 39.200 38.460 0.019 0.000 1.304 445 Y HN 0.436 nan 8.280 nan 0.000 0.455 446 F N 1.555 121.680 119.950 0.291 0.000 2.443 446 F HA 0.381 4.910 4.527 0.002 0.000 0.353 446 F C 0.359 176.310 175.800 0.252 0.000 1.101 446 F CA 0.369 58.509 58.000 0.232 0.000 1.226 446 F CB 0.943 40.096 39.000 0.254 0.000 1.140 446 F HN 0.584 nan 8.300 nan 0.000 0.557 447 E N 5.397 125.809 120.200 0.352 0.000 2.448 447 E HA 0.300 4.652 4.350 0.003 0.000 0.288 447 E C -2.751 173.944 176.600 0.159 0.000 0.936 447 E CA -2.193 54.344 56.400 0.229 0.000 0.809 447 E CB 1.446 31.258 29.700 0.187 0.000 1.408 447 E HN 0.167 nan 8.360 nan 0.000 0.393 448 P HA 0.120 nan 4.420 nan 0.000 0.270 448 P C 0.550 177.828 177.300 -0.037 0.000 1.223 448 P CA 0.072 63.098 63.100 -0.123 0.000 0.785 448 P CB 0.862 32.255 31.700 -0.510 0.000 0.923 449 G N -0.885 107.900 108.800 -0.025 0.000 2.796 449 G HA2 -0.006 3.956 3.960 0.003 0.000 0.210 449 G HA3 -0.006 3.956 3.960 0.003 0.000 0.210 449 G C -0.078 174.784 174.900 -0.064 0.000 1.146 449 G CA 0.669 45.811 45.100 0.070 0.000 0.779 449 G HN 0.598 nan 8.290 nan 0.000 0.535 450 H N -1.114 117.728 119.070 -0.380 0.000 2.679 450 H HA 0.619 5.177 4.556 0.003 0.000 0.360 450 H C -1.888 173.044 175.328 -0.660 0.000 1.105 450 H CA -1.013 54.820 56.048 -0.359 0.000 1.196 450 H CB 1.443 31.074 29.762 -0.220 0.000 1.636 450 H HN 0.023 nan 8.280 nan 0.000 0.531 451 Y N 2.586 122.389 120.300 -0.828 0.000 2.338 451 Y HA 0.341 4.894 4.550 0.004 0.000 0.333 451 Y C 0.007 175.430 175.900 -0.795 0.000 0.968 451 Y CA -0.860 56.879 58.100 -0.602 0.000 1.123 451 Y CB 2.230 40.444 38.460 -0.410 0.000 1.165 451 Y HN 0.650 nan 8.280 nan 0.000 0.452 452 T N 2.189 116.535 114.554 -0.347 0.000 2.823 452 T HA 0.803 5.155 4.350 0.003 0.000 0.279 452 T C -1.498 173.064 174.700 -0.229 0.000 0.998 452 T CA -0.548 61.399 62.100 -0.255 0.000 0.994 452 T CB 1.032 69.869 68.868 -0.052 0.000 0.960 452 T HN 0.449 nan 8.240 nan 0.000 0.448 453 V N 6.126 125.881 119.914 -0.264 0.000 2.733 453 V HA 0.442 4.564 4.120 0.003 0.000 0.306 453 V C -0.560 175.436 176.094 -0.163 0.000 1.084 453 V CA -0.986 61.136 62.300 -0.297 0.000 0.905 453 V CB 2.163 33.588 31.823 -0.663 0.000 1.010 453 V HN 0.926 nan 8.190 nan 0.000 0.424 454 M N 2.947 122.491 119.600 -0.094 0.000 2.233 454 M HA 0.280 4.762 4.480 0.003 0.000 0.350 454 M C 1.396 177.678 176.300 -0.030 0.000 1.176 454 M CA 0.330 55.604 55.300 -0.043 0.000 1.150 454 M CB 0.498 33.089 32.600 -0.015 0.000 1.530 454 M HN 0.860 nan 8.290 nan 0.000 0.459 455 E N 2.472 122.663 120.200 -0.013 0.000 2.118 455 E HA -0.224 4.128 4.350 0.003 0.000 0.195 455 E C 0.931 177.542 176.600 0.018 0.000 0.992 455 E CA 1.439 57.841 56.400 0.004 0.000 0.804 455 E CB 0.163 29.863 29.700 0.001 0.000 0.741 455 E HN 0.707 nan 8.360 nan 0.000 0.458 456 N N 0.927 119.636 118.700 0.015 0.000 2.421 456 N HA -0.080 4.662 4.740 0.003 0.000 0.201 456 N C 1.694 177.223 175.510 0.031 0.000 1.198 456 N CA 0.739 53.801 53.050 0.020 0.000 0.838 456 N CB -0.794 37.702 38.487 0.014 0.000 1.011 456 N HN 0.322 nan 8.380 nan 0.000 0.463 457 C N -2.181 117.141 119.300 0.037 0.000 2.432 457 C HA 0.326 4.788 4.460 0.003 0.000 0.282 457 C C 2.061 177.099 174.990 0.079 0.000 1.388 457 C CA 0.369 59.420 59.018 0.055 0.000 1.777 457 C CB -1.388 26.384 27.740 0.054 0.000 1.882 457 C HN 0.593 nan 8.230 nan 0.000 0.520 458 G N 1.564 110.413 108.800 0.082 0.000 4.754 458 G HA2 -0.303 3.659 3.960 0.003 0.000 0.222 458 G HA3 -0.303 3.659 3.960 0.003 0.000 0.222 458 G C 0.037 175.009 174.900 0.119 0.000 1.377 458 G CA 1.155 46.303 45.100 0.081 0.000 0.942 458 G HN 1.312 nan 8.290 nan 0.000 0.671 459 E N -0.365 119.918 120.200 0.138 0.000 2.423 459 E HA 0.630 4.982 4.350 0.003 0.000 0.280 459 E C -0.963 175.770 176.600 0.221 0.000 1.030 459 E CA -0.803 55.702 56.400 0.174 0.000 0.812 459 E CB 1.788 31.521 29.700 0.055 0.000 1.313 459 E HN 1.250 nan 8.360 nan 0.000 0.456 460 F N -0.790 119.135 119.950 -0.041 0.000 2.643 460 F HA 0.656 5.184 4.527 0.002 0.000 0.314 460 F C -1.028 174.664 175.800 -0.181 0.000 1.096 460 F CA -1.177 56.770 58.000 -0.088 0.000 0.953 460 F CB 1.547 40.494 39.000 -0.088 0.000 1.345 460 F HN 0.553 nan 8.300 nan 0.000 0.468 461 E N 1.736 121.812 120.200 -0.206 0.000 2.195 461 E HA 0.694 5.046 4.350 0.003 0.000 0.271 461 E C -1.935 174.377 176.600 -0.480 0.000 0.923 461 E CA -0.844 55.331 56.400 -0.375 0.000 0.790 461 E CB 2.222 31.822 29.700 -0.167 0.000 1.155 461 E HN 0.659 nan 8.360 nan 0.000 0.402 462 V N 3.876 123.292 119.914 -0.830 0.000 2.769 462 V HA 0.582 4.704 4.120 0.003 0.000 0.312 462 V C -0.329 175.451 176.094 -0.524 0.000 1.061 462 V CA -0.875 60.864 62.300 -0.935 0.000 0.931 462 V CB 1.894 32.738 31.823 -1.632 0.000 1.010 462 V HN 0.722 nan 8.190 nan 0.000 0.433 463 R N 2.019 122.500 120.500 -0.032 0.000 2.574 463 R HA 0.790 5.132 4.340 0.003 0.000 0.288 463 R C -2.155 174.266 176.300 0.201 0.000 1.004 463 R CA -0.338 55.804 56.100 0.071 0.000 0.895 463 R CB 2.230 32.587 30.300 0.095 0.000 1.191 463 R HN 0.548 nan 8.270 nan 0.000 0.444 464 V N 4.318 124.305 119.914 0.122 0.000 2.628 464 V HA 0.569 4.691 4.120 0.003 0.000 0.306 464 V C -0.478 175.656 176.094 0.067 0.000 1.045 464 V CA -0.724 61.603 62.300 0.044 0.000 0.905 464 V CB 2.034 33.885 31.823 0.046 0.000 0.997 464 V HN 0.520 nan 8.190 nan 0.000 0.436 465 V N 4.018 123.836 119.914 -0.160 0.000 2.914 465 V HA 0.625 4.747 4.120 0.003 0.000 0.314 465 V C -0.303 175.528 176.094 -0.438 0.000 1.084 465 V CA -0.861 61.289 62.300 -0.250 0.000 0.963 465 V CB 2.353 33.923 31.823 -0.421 0.000 1.025 465 V HN 0.791 nan 8.190 nan 0.000 0.432 466 R N 2.857 123.169 120.500 -0.313 0.000 2.409 466 R HA 0.576 4.918 4.340 0.003 0.000 0.313 466 R C -1.076 175.104 176.300 -0.199 0.000 0.953 466 R CA -0.761 55.114 56.100 -0.375 0.000 0.849 466 R CB 1.417 31.440 30.300 -0.462 0.000 1.171 466 R HN 0.551 nan 8.270 nan 0.000 0.458 467 R N 1.113 121.538 120.500 -0.124 0.000 2.828 467 R HA 0.691 5.033 4.340 0.003 0.000 0.264 467 R C 0.133 176.421 176.300 -0.019 0.000 1.022 467 R CA -0.035 56.057 56.100 -0.014 0.000 1.021 467 R CB 1.401 31.776 30.300 0.125 0.000 1.163 467 R HN 0.900 nan 8.270 nan 0.000 0.494 468 G N 0.974 109.773 108.800 -0.002 0.000 2.587 468 G HA2 -0.223 3.739 3.960 0.003 0.000 0.212 468 G HA3 -0.223 3.739 3.960 0.003 0.000 0.212 468 G C -1.071 173.817 174.900 -0.019 0.000 1.327 468 G CA -0.143 44.951 45.100 -0.010 0.000 0.898 468 G HN 0.654 nan 8.290 nan 0.000 0.551 469 D N 0.615 121.003 120.400 -0.020 0.000 2.351 469 D HA 0.343 4.985 4.640 0.003 0.000 0.251 469 D C 1.543 177.828 176.300 -0.026 0.000 1.137 469 D CA 0.278 54.268 54.000 -0.016 0.000 0.879 469 D CB 0.581 41.375 40.800 -0.010 0.000 1.181 469 D HN 1.009 nan 8.370 nan 0.000 0.448 470 I N 1.000 121.561 120.570 -0.014 0.000 4.050 470 I HA 0.084 4.256 4.170 0.003 0.000 0.327 470 I C 1.454 177.578 176.117 0.012 0.000 1.473 470 I CA -0.561 60.731 61.300 -0.013 0.000 1.124 470 I CB 0.317 38.314 38.000 -0.004 0.000 1.129 470 I HN 0.174 nan 8.210 nan 0.000 0.428 471 S N 1.908 117.615 115.700 0.012 0.000 2.413 471 S HA -0.155 4.317 4.470 0.003 0.000 0.237 471 S C 1.159 175.781 174.600 0.036 0.000 1.044 471 S CA 2.252 60.465 58.200 0.021 0.000 1.024 471 S CB -0.595 62.613 63.200 0.014 0.000 0.829 471 S HN 0.830 nan 8.310 nan 0.000 0.475 472 T N -1.880 112.695 114.554 0.035 0.000 2.942 472 T HA 0.509 4.861 4.350 0.003 0.000 0.289 472 T C -0.588 174.171 174.700 0.099 0.000 1.044 472 T CA -0.866 61.274 62.100 0.066 0.000 1.023 472 T CB 1.064 69.960 68.868 0.047 0.000 1.123 472 T HN 0.199 nan 8.240 nan 0.000 0.512 473 Y N 1.141 121.454 120.300 0.021 0.000 2.411 473 Y HA 0.499 5.052 4.550 0.003 0.000 0.333 473 Y C -0.138 175.779 175.900 0.028 0.000 1.186 473 Y CA -0.101 58.023 58.100 0.041 0.000 1.381 473 Y CB -0.065 38.415 38.460 0.033 0.000 1.273 473 Y HN 1.081 nan 8.280 nan 0.000 0.546 474 A N 3.801 126.224 122.820 -0.661 0.000 2.556 474 A HA 0.798 5.121 4.320 0.003 0.000 0.294 474 A C -1.110 176.107 177.584 -0.612 0.000 1.091 474 A CA -0.150 51.566 52.037 -0.534 0.000 0.704 474 A CB 1.282 20.056 19.000 -0.377 0.000 1.300 474 A HN 1.127 nan 8.150 nan 0.000 0.406 475 S N -0.627 114.876 115.700 -0.328 0.000 2.570 475 S HA 0.810 5.282 4.470 0.003 0.000 0.270 475 S C -1.482 173.071 174.600 -0.079 0.000 1.149 475 S CA -0.348 57.785 58.200 -0.111 0.000 0.837 475 S CB 1.322 64.471 63.200 -0.085 0.000 1.124 475 S HN 2.225 nan 8.310 nan 0.000 0.465 476 V N 0.955 120.859 119.914 -0.015 0.000 3.012 476 V HA 0.599 4.721 4.120 0.003 0.000 0.307 476 V C -1.423 174.569 176.094 -0.169 0.000 1.166 476 V CA -0.586 61.651 62.300 -0.103 0.000 0.974 476 V CB 2.099 33.873 31.823 -0.081 0.000 1.040 476 V HN 1.098 nan 8.190 nan 0.000 0.428 477 E N 3.498 123.439 120.200 -0.431 0.000 2.250 477 E HA 0.589 4.941 4.350 0.003 0.000 0.265 477 E C -1.785 174.495 176.600 -0.533 0.000 1.033 477 E CA -0.415 55.592 56.400 -0.655 0.000 0.888 477 E CB 2.193 31.165 29.700 -1.212 0.000 1.151 477 E HN 0.692 nan 8.360 nan 0.000 0.412 478 Y N -1.618 118.482 120.300 -0.333 0.000 2.615 478 Y HA 0.580 5.132 4.550 0.004 0.000 0.341 478 Y C -1.188 174.874 175.900 0.269 0.000 1.089 478 Y CA -1.243 56.884 58.100 0.045 0.000 1.049 478 Y CB 1.394 39.833 38.460 -0.035 0.000 1.296 478 Y HN 0.520 nan 8.280 nan 0.000 0.470 479 E N -0.071 120.449 120.200 0.534 0.000 2.335 479 E HA 0.417 4.769 4.350 0.003 0.000 0.280 479 E C -1.362 175.502 176.600 0.440 0.000 0.918 479 E CA -1.147 55.480 56.400 0.378 0.000 0.765 479 E CB 1.967 31.835 29.700 0.281 0.000 1.218 479 E HN 0.790 nan 8.360 nan 0.000 0.425 480 T N 1.194 116.017 114.554 0.449 0.000 2.900 480 T HA 0.270 4.622 4.350 0.003 0.000 0.307 480 T C -0.057 174.900 174.700 0.428 0.000 1.065 480 T CA -0.362 62.037 62.100 0.499 0.000 1.105 480 T CB 0.646 69.919 68.868 0.675 0.000 0.979 480 T HN 0.598 nan 8.240 nan 0.000 0.544 481 Q N 0.525 120.595 119.800 0.449 0.000 2.416 481 Q HA 0.440 4.782 4.340 0.003 0.000 0.281 481 Q C -1.579 174.711 176.000 0.484 0.000 1.067 481 Q CA -1.207 54.830 55.803 0.390 0.000 0.809 481 Q CB 1.590 30.493 28.738 0.275 0.000 1.418 481 Q HN 0.559 nan 8.270 nan 0.000 0.411 482 D N 0.447 121.100 120.400 0.422 0.000 2.362 482 D HA 0.372 5.014 4.640 0.003 0.000 0.242 482 D C 0.213 176.751 176.300 0.397 0.000 1.132 482 D CA 0.422 54.675 54.000 0.422 0.000 0.907 482 D CB 1.211 42.177 40.800 0.277 0.000 1.195 482 D HN 0.683 nan 8.370 nan 0.000 0.429 483 G N -0.701 108.318 108.800 0.365 0.000 3.054 483 G HA2 0.140 4.102 3.960 0.003 0.000 0.201 483 G HA3 0.140 4.102 3.960 0.003 0.000 0.201 483 G C 0.827 175.859 174.900 0.220 0.000 1.694 483 G CA 0.170 45.485 45.100 0.359 0.000 0.742 483 G HN 0.462 nan 8.290 nan 0.000 0.790 484 T N -0.999 113.650 114.554 0.159 0.000 3.057 484 T HA 0.529 4.881 4.350 0.003 0.000 0.254 484 T C 1.055 175.818 174.700 0.105 0.000 1.094 484 T CA 0.860 63.025 62.100 0.108 0.000 1.088 484 T CB 0.148 69.058 68.868 0.069 0.000 0.934 484 T HN 0.689 nan 8.240 nan 0.000 0.497 485 A N 1.233 124.141 122.820 0.147 0.000 2.304 485 A HA 0.711 5.033 4.320 0.003 0.000 0.301 485 A C 0.046 177.801 177.584 0.285 0.000 1.132 485 A CA -0.614 51.531 52.037 0.181 0.000 0.819 485 A CB 0.760 19.884 19.000 0.207 0.000 1.094 485 A HN 0.335 nan 8.150 nan 0.000 0.492 486 S N 0.248 116.077 115.700 0.215 0.000 2.513 486 S HA 0.662 5.134 4.470 0.003 0.000 0.299 486 S C 0.150 174.560 174.600 -0.316 0.000 1.087 486 S CA -0.168 58.099 58.200 0.112 0.000 1.012 486 S CB 1.725 64.937 63.200 0.021 0.000 1.044 486 S HN 1.343 nan 8.310 nan 0.000 0.485 487 A N 1.114 123.535 122.820 -0.665 0.000 2.511 487 A HA 0.527 4.849 4.320 0.003 0.000 0.242 487 A C 1.498 178.758 177.584 -0.539 0.000 1.069 487 A CA 0.607 51.966 52.037 -1.131 0.000 0.763 487 A CB -1.008 17.600 19.000 -0.653 0.000 1.001 487 A HN 1.873 nan 8.150 nan 0.000 0.498 488 G N 1.226 109.735 108.800 -0.485 0.000 2.284 488 G HA2 -0.294 3.669 3.960 0.003 0.000 0.230 488 G HA3 -0.294 3.669 3.960 0.003 0.000 0.230 488 G C 0.946 175.735 174.900 -0.184 0.000 1.021 488 G CA 1.224 46.169 45.100 -0.257 0.000 0.619 488 G HN 1.927 nan 8.290 nan 0.000 0.510 489 T N -3.689 110.754 114.554 -0.184 0.000 2.955 489 T HA 0.349 4.701 4.350 0.003 0.000 0.251 489 T C 1.259 175.915 174.700 -0.073 0.000 1.002 489 T CA 1.241 63.280 62.100 -0.102 0.000 0.970 489 T CB 0.502 69.330 68.868 -0.066 0.000 1.091 489 T HN 0.162 nan 8.240 nan 0.000 0.495 490 D N 0.443 120.794 120.400 -0.083 0.000 2.482 490 D HA 0.306 4.948 4.640 0.003 0.000 0.251 490 D C 0.076 176.423 176.300 0.079 0.000 1.073 490 D CA 0.324 54.340 54.000 0.026 0.000 0.892 490 D CB 0.943 41.805 40.800 0.104 0.000 1.202 490 D HN 0.534 nan 8.370 nan 0.000 0.496 491 F N -0.196 119.594 119.950 -0.267 0.000 2.715 491 F HA 0.564 5.094 4.527 0.004 0.000 0.318 491 F C -0.992 174.697 175.800 -0.186 0.000 1.141 491 F CA -1.773 56.062 58.000 -0.275 0.000 0.950 491 F CB 1.124 39.723 39.000 -0.668 0.000 1.374 491 F HN -0.283 nan 8.300 nan 0.000 0.477 492 V N 1.649 121.469 119.914 -0.156 0.000 2.394 492 V HA 0.821 4.943 4.120 0.003 0.000 0.282 492 V C 0.340 176.372 176.094 -0.102 0.000 1.031 492 V CA -0.107 62.066 62.300 -0.212 0.000 0.881 492 V CB 0.681 32.458 31.823 -0.077 0.000 0.982 492 V HN 1.335 nan 8.190 nan 0.000 0.451 493 G N 5.529 114.198 108.800 -0.218 0.000 2.353 493 G HA2 0.371 4.333 3.960 0.003 0.000 0.239 493 G HA3 0.371 4.333 3.960 0.003 0.000 0.239 493 G C -0.231 174.732 174.900 0.106 0.000 1.295 493 G CA -0.288 44.806 45.100 -0.011 0.000 0.884 493 G HN 0.999 nan 8.290 nan 0.000 0.537 494 R N 1.381 122.013 120.500 0.220 0.000 2.533 494 R HA 0.300 4.642 4.340 0.003 0.000 0.288 494 R C -0.612 175.764 176.300 0.125 0.000 1.039 494 R CA -0.715 55.498 56.100 0.187 0.000 0.909 494 R CB 1.585 32.063 30.300 0.296 0.000 1.195 494 R HN 0.591 nan 8.270 nan 0.000 0.438 495 K N 1.926 122.296 120.400 -0.049 0.000 2.259 495 K HA 0.690 5.012 4.320 0.003 0.000 0.252 495 K C -0.334 175.940 176.600 -0.542 0.000 0.936 495 K CA -1.024 55.095 56.287 -0.279 0.000 0.810 495 K CB 2.536 34.976 32.500 -0.099 0.000 1.143 495 K HN 0.697 nan 8.250 nan 0.000 0.427 496 G N 1.072 109.135 108.800 -1.229 0.000 2.687 496 G HA2 0.528 4.490 3.960 0.003 0.000 0.291 496 G HA3 0.528 4.490 3.960 0.003 0.000 0.291 496 G C -2.134 172.338 174.900 -0.715 0.000 1.420 496 G CA -0.758 43.833 45.100 -0.849 0.000 0.796 496 G HN 0.406 nan 8.290 nan 0.000 0.485 497 L N 0.088 121.139 121.223 -0.287 0.000 2.333 497 L HA 0.772 5.114 4.340 0.003 0.000 0.280 497 L C -1.356 175.492 176.870 -0.037 0.000 1.004 497 L CA -0.825 53.918 54.840 -0.162 0.000 0.820 497 L CB 1.572 43.563 42.059 -0.113 0.000 1.247 497 L HN 0.305 nan 8.230 nan 0.000 0.416 498 L N 4.404 125.628 121.223 0.003 0.000 2.265 498 L HA 0.510 4.852 4.340 0.003 0.000 0.289 498 L C 0.003 176.857 176.870 -0.028 0.000 1.033 498 L CA 0.251 55.075 54.840 -0.028 0.000 0.814 498 L CB 1.056 43.122 42.059 0.011 0.000 1.203 498 L HN 0.674 nan 8.230 nan 0.000 0.423 499 S N 4.327 119.971 115.700 -0.093 0.000 2.457 499 S HA 0.570 5.042 4.470 0.003 0.000 0.289 499 S C -0.546 173.952 174.600 -0.170 0.000 1.163 499 S CA -0.238 57.950 58.200 -0.021 0.000 1.078 499 S CB 0.376 63.674 63.200 0.164 0.000 0.987 499 S HN 0.230 nan 8.310 nan 0.000 0.482 500 F N 3.880 123.683 119.950 -0.246 0.000 2.307 500 F HA 0.382 4.910 4.527 0.002 0.000 0.369 500 F C -2.257 173.493 175.800 -0.084 0.000 1.076 500 F CA -2.380 55.525 58.000 -0.157 0.000 1.149 500 F CB 0.526 39.410 39.000 -0.194 0.000 1.410 500 F HN 0.313 nan 8.300 nan 0.000 0.481 501 P HA 0.069 nan 4.420 nan 0.000 0.270 501 P C -2.526 174.874 177.300 0.167 0.000 1.227 501 P CA -1.057 62.184 63.100 0.235 0.000 0.788 501 P CB -0.004 31.783 31.700 0.146 0.000 0.926 502 P HA 0.001 nan 4.420 nan 0.000 0.264 502 P C 1.023 178.367 177.300 0.074 0.000 1.183 502 P CA 1.674 64.834 63.100 0.099 0.000 0.763 502 P CB -0.123 31.627 31.700 0.083 0.000 0.807 503 G N 1.368 110.204 108.800 0.060 0.000 2.234 503 G HA2 -0.212 3.750 3.960 0.003 0.000 0.235 503 G HA3 -0.212 3.750 3.960 0.003 0.000 0.235 503 G C 0.043 174.975 174.900 0.053 0.000 0.997 503 G CA 0.099 45.227 45.100 0.047 0.000 0.623 503 G HN 0.750 nan 8.290 nan 0.000 0.514 504 V N 1.048 121.009 119.914 0.078 0.000 2.427 504 V HA 0.729 4.851 4.120 0.003 0.000 0.286 504 V C 0.528 176.722 176.094 0.167 0.000 1.034 504 V CA 0.372 62.727 62.300 0.091 0.000 0.893 504 V CB 1.714 33.571 31.823 0.055 0.000 0.982 504 V HN 0.429 nan 8.190 nan 0.000 0.452 505 D N 3.157 123.639 120.400 0.137 0.000 2.469 505 D HA 0.181 4.823 4.640 0.003 0.000 0.215 505 D C 0.148 176.572 176.300 0.206 0.000 1.154 505 D CA 0.323 54.412 54.000 0.148 0.000 0.832 505 D CB 0.264 41.090 40.800 0.044 0.000 1.008 505 D HN 0.873 nan 8.370 nan 0.000 0.506 506 E N -0.857 119.454 120.200 0.185 0.000 2.408 506 E HA 0.522 4.874 4.350 0.003 0.000 0.275 506 E C -1.131 175.390 176.600 -0.132 0.000 0.935 506 E CA -1.024 55.450 56.400 0.123 0.000 0.775 506 E CB 1.594 31.317 29.700 0.038 0.000 1.277 506 E HN -0.207 nan 8.360 nan 0.000 0.455 507 Q N 1.186 120.854 119.800 -0.219 0.000 2.345 507 Q HA 0.463 4.805 4.340 0.003 0.000 0.275 507 Q C -1.157 174.779 176.000 -0.107 0.000 1.063 507 Q CA -0.661 54.939 55.803 -0.337 0.000 0.819 507 Q CB 2.745 31.035 28.738 -0.746 0.000 1.356 507 Q HN 0.595 nan 8.270 nan 0.000 0.418 508 R N 1.628 122.085 120.500 -0.071 0.000 2.670 508 R HA 0.741 5.084 4.340 0.003 0.000 0.289 508 R C -0.656 175.658 176.300 0.022 0.000 0.965 508 R CA -0.647 55.419 56.100 -0.058 0.000 0.899 508 R CB 1.571 31.825 30.300 -0.077 0.000 1.173 508 R HN 0.546 nan 8.270 nan 0.000 0.456 509 F N -1.262 118.574 119.950 -0.190 0.000 2.613 509 F HA 0.632 5.162 4.527 0.004 0.000 0.310 509 F C -0.872 174.776 175.800 -0.253 0.000 1.085 509 F CA -1.472 56.406 58.000 -0.204 0.000 0.945 509 F CB 1.252 40.095 39.000 -0.261 0.000 1.298 509 F HN 0.053 nan 8.300 nan 0.000 0.455 510 R N 2.995 123.455 120.500 -0.066 0.000 2.368 510 R HA 0.557 4.899 4.340 0.003 0.000 0.302 510 R C -1.007 175.187 176.300 -0.177 0.000 1.002 510 R CA -0.927 55.044 56.100 -0.215 0.000 0.929 510 R CB 1.470 31.714 30.300 -0.093 0.000 1.073 510 R HN 0.655 nan 8.270 nan 0.000 0.464 511 I N 1.759 122.040 120.570 -0.483 0.000 2.389 511 I HA 0.256 4.428 4.170 0.003 0.000 0.288 511 I C 0.551 176.590 176.117 -0.129 0.000 0.999 511 I CA -0.814 60.294 61.300 -0.319 0.000 1.129 511 I CB 1.655 39.354 38.000 -0.502 0.000 1.288 511 I HN 0.513 nan 8.210 nan 0.000 0.444 512 E N 5.301 125.545 120.200 0.073 0.000 2.338 512 E HA 0.399 4.752 4.350 0.003 0.000 0.272 512 E C -1.253 175.483 176.600 0.226 0.000 1.029 512 E CA -0.377 56.100 56.400 0.128 0.000 0.872 512 E CB 1.302 31.048 29.700 0.077 0.000 1.015 512 E HN 0.354 nan 8.360 nan 0.000 0.417 513 V N 6.304 126.356 119.914 0.230 0.000 2.417 513 V HA 0.290 4.412 4.120 0.003 0.000 0.291 513 V C 0.121 176.279 176.094 0.106 0.000 1.024 513 V CA -0.656 61.770 62.300 0.209 0.000 0.861 513 V CB 1.431 33.390 31.823 0.226 0.000 0.985 513 V HN 0.642 nan 8.190 nan 0.000 0.436 514 I N 3.911 124.522 120.570 0.068 0.000 2.337 514 I HA 0.258 4.430 4.170 0.003 0.000 0.291 514 I C -0.115 176.014 176.117 0.019 0.000 1.046 514 I CA -0.045 61.268 61.300 0.022 0.000 1.324 514 I CB 0.886 38.874 38.000 -0.021 0.000 1.409 514 I HN 0.556 nan 8.210 nan 0.000 0.494 515 D N 5.907 126.316 120.400 0.016 0.000 2.225 515 D HA 0.306 4.948 4.640 0.003 0.000 0.248 515 D C -0.581 175.717 176.300 -0.003 0.000 1.096 515 D CA -0.117 53.888 54.000 0.008 0.000 0.863 515 D CB 1.174 41.980 40.800 0.011 0.000 1.156 515 D HN 0.601 nan 8.370 nan 0.000 0.450 516 D N 0.712 121.108 120.400 -0.008 0.000 3.096 516 D HA 0.336 4.978 4.640 0.003 0.000 0.277 516 D C -0.270 176.022 176.300 -0.013 0.000 1.256 516 D CA -0.396 53.598 54.000 -0.010 0.000 1.044 516 D CB 0.245 41.039 40.800 -0.010 0.000 1.318 516 D HN 0.066 nan 8.370 nan 0.000 0.622 517 D N -1.181 119.214 120.400 -0.008 0.000 2.474 517 D HA 0.205 4.847 4.640 0.003 0.000 0.213 517 D C -0.306 176.004 176.300 0.017 0.000 1.120 517 D CA 0.038 54.033 54.000 -0.008 0.000 0.836 517 D CB 0.888 41.685 40.800 -0.005 0.000 1.019 517 D HN 0.131 nan 8.370 nan 0.000 0.507 518 V N 2.290 122.217 119.914 0.022 0.000 2.555 518 V HA 0.102 4.225 4.120 0.003 0.000 0.286 518 V C 0.290 176.429 176.094 0.075 0.000 1.044 518 V CA -0.757 61.572 62.300 0.050 0.000 1.026 518 V CB 0.491 32.327 31.823 0.021 0.000 0.981 518 V HN 0.077 nan 8.190 nan 0.000 0.480 519 F N 5.231 125.178 119.950 -0.005 0.000 2.578 519 F HA 0.263 4.791 4.527 0.003 0.000 0.381 519 F C 0.502 176.309 175.800 0.011 0.000 1.069 519 F CA 0.392 58.396 58.000 0.006 0.000 1.231 519 F CB 0.271 39.282 39.000 0.019 0.000 1.086 519 F HN 0.585 nan 8.300 nan 0.000 0.564 520 E N 4.348 124.070 120.200 -0.796 0.000 2.317 520 E HA 0.220 4.572 4.350 0.003 0.000 0.270 520 E C -0.997 175.100 176.600 -0.838 0.000 0.885 520 E CA -1.031 54.943 56.400 -0.710 0.000 0.760 520 E CB 1.882 31.408 29.700 -0.290 0.000 1.227 520 E HN 0.633 nan 8.360 nan 0.000 0.434 521 E N 1.109 120.974 120.200 -0.557 0.000 2.391 521 E HA 0.042 4.394 4.350 0.003 0.000 0.255 521 E C -0.730 175.770 176.600 -0.167 0.000 1.187 521 E CA -0.456 55.768 56.400 -0.294 0.000 0.941 521 E CB 0.487 30.099 29.700 -0.148 0.000 1.010 521 E HN 0.321 nan 8.360 nan 0.000 0.458 522 D N 2.132 122.480 120.400 -0.088 0.000 2.525 522 D HA 0.002 4.644 4.640 0.003 0.000 0.235 522 D C -0.401 175.873 176.300 -0.043 0.000 1.137 522 D CA 1.021 54.988 54.000 -0.054 0.000 0.868 522 D CB 0.412 41.195 40.800 -0.029 0.000 1.180 522 D HN 0.261 nan 8.370 nan 0.000 0.465 523 E N 0.092 120.273 120.200 -0.031 0.000 2.343 523 E HA 0.514 4.866 4.350 0.003 0.000 0.270 523 E C -0.761 175.834 176.600 -0.010 0.000 0.895 523 E CA -0.974 55.423 56.400 -0.005 0.000 0.767 523 E CB 1.899 31.610 29.700 0.020 0.000 1.248 523 E HN 0.612 nan 8.360 nan 0.000 0.440 524 C N 0.967 120.255 119.300 -0.021 0.000 2.561 524 C HA 0.912 5.374 4.460 0.003 0.000 0.319 524 C C -0.566 174.354 174.990 -0.116 0.000 1.198 524 C CA -0.780 58.149 59.018 -0.148 0.000 1.665 524 C CB -0.635 26.954 27.740 -0.252 0.000 2.258 524 C HN 0.807 nan 8.230 nan 0.000 0.493 525 F N 0.255 119.897 119.950 -0.515 0.000 2.691 525 F HA 0.936 5.466 4.527 0.004 0.000 0.334 525 F C -1.333 174.001 175.800 -0.777 0.000 1.107 525 F CA -1.342 56.334 58.000 -0.539 0.000 0.991 525 F CB 0.941 39.559 39.000 -0.637 0.000 1.400 525 F HN 0.588 nan 8.300 nan 0.000 0.503 526 Y N 0.245 120.510 120.300 -0.059 0.000 2.634 526 Y HA 0.771 5.323 4.550 0.003 0.000 0.340 526 Y C -0.657 175.249 175.900 0.009 0.000 1.058 526 Y CA -1.540 56.494 58.100 -0.109 0.000 1.081 526 Y CB 2.058 40.521 38.460 0.006 0.000 1.295 526 Y HN 0.443 nan 8.280 nan 0.000 0.487 527 I N 1.433 122.101 120.570 0.164 0.000 2.534 527 I HA 0.500 4.672 4.170 0.003 0.000 0.288 527 I C -0.834 175.516 176.117 0.388 0.000 1.077 527 I CA -0.846 60.615 61.300 0.267 0.000 1.051 527 I CB 2.193 40.310 38.000 0.195 0.000 1.234 527 I HN 0.424 nan 8.210 nan 0.000 0.425 528 R N 5.474 126.272 120.500 0.497 0.000 2.445 528 R HA 0.705 5.047 4.340 0.003 0.000 0.308 528 R C -1.116 175.550 176.300 0.610 0.000 0.961 528 R CA -0.837 55.559 56.100 0.493 0.000 0.862 528 R CB 2.026 32.541 30.300 0.359 0.000 1.144 528 R HN 0.527 nan 8.270 nan 0.000 0.447 529 L N 4.687 126.214 121.223 0.508 0.000 2.343 529 L HA 0.624 4.966 4.340 0.003 0.000 0.275 529 L C -0.462 176.646 176.870 0.397 0.000 1.056 529 L CA -0.586 54.450 54.840 0.327 0.000 0.804 529 L CB 0.729 42.829 42.059 0.068 0.000 1.203 529 L HN 0.575 nan 8.230 nan 0.000 0.440 530 F N -0.290 119.705 119.950 0.075 0.000 2.773 530 F HA 0.447 4.976 4.527 0.004 0.000 0.314 530 F C -0.448 175.366 175.800 0.022 0.000 1.160 530 F CA -1.565 56.462 58.000 0.046 0.000 0.920 530 F CB 0.770 39.798 39.000 0.048 0.000 1.323 530 F HN 0.395 nan 8.300 nan 0.000 0.457 531 N N 0.613 119.379 118.700 0.110 0.000 2.696 531 N HA -0.114 4.628 4.740 0.003 0.000 0.256 531 N C -2.767 172.690 175.510 -0.088 0.000 1.031 531 N CA 0.800 53.844 53.050 -0.010 0.000 0.730 531 N CB -1.424 37.023 38.487 -0.068 0.000 0.894 531 N HN 0.637 nan 8.380 nan 0.000 0.544 532 P HA 0.102 nan 4.420 nan 0.000 0.271 532 P C 0.230 177.493 177.300 -0.061 0.000 1.218 532 P CA -0.152 62.900 63.100 -0.080 0.000 0.780 532 P CB 0.654 32.313 31.700 -0.068 0.000 0.901 533 S N 1.166 116.820 115.700 -0.077 0.000 2.617 533 S HA 0.080 4.552 4.470 0.003 0.000 0.259 533 S C 0.244 174.825 174.600 -0.032 0.000 1.301 533 S CA -0.792 57.384 58.200 -0.041 0.000 0.984 533 S CB -0.177 63.003 63.200 -0.032 0.000 0.954 533 S HN 0.457 nan 8.310 nan 0.000 0.572 534 E N 0.619 120.815 120.200 -0.007 0.000 2.868 534 E HA 0.149 4.501 4.350 0.003 0.000 0.246 534 E C 1.265 177.855 176.600 -0.016 0.000 0.962 534 E CA 0.988 57.386 56.400 -0.004 0.000 0.955 534 E CB -0.924 28.782 29.700 0.010 0.000 0.903 534 E HN 1.191 nan 8.360 nan 0.000 0.524 535 G N 1.875 110.665 108.800 -0.017 0.000 2.176 535 G HA2 -0.295 3.667 3.960 0.003 0.000 0.253 535 G HA3 -0.295 3.667 3.960 0.003 0.000 0.253 535 G C 0.259 175.137 174.900 -0.038 0.000 0.979 535 G CA 0.146 45.233 45.100 -0.022 0.000 0.641 535 G HN 0.448 nan 8.290 nan 0.000 0.530 536 V N 1.098 120.980 119.914 -0.054 0.000 2.439 536 V HA 0.588 4.710 4.120 0.003 0.000 0.282 536 V C 0.283 176.344 176.094 -0.055 0.000 1.039 536 V CA -0.427 61.826 62.300 -0.079 0.000 0.913 536 V CB 1.593 33.338 31.823 -0.130 0.000 0.983 536 V HN 0.323 nan 8.190 nan 0.000 0.460 537 K N 4.663 125.037 120.400 -0.043 0.000 2.123 537 K HA 0.644 4.966 4.320 0.003 0.000 0.259 537 K C -0.622 175.970 176.600 -0.014 0.000 0.960 537 K CA -0.411 55.865 56.287 -0.018 0.000 0.872 537 K CB 1.272 33.769 32.500 -0.005 0.000 1.079 537 K HN 0.473 nan 8.250 nan 0.000 0.440 538 L N 1.622 122.849 121.223 0.007 0.000 2.436 538 L HA 0.546 4.888 4.340 0.003 0.000 0.265 538 L C 0.214 177.115 176.870 0.052 0.000 1.168 538 L CA -0.506 54.353 54.840 0.031 0.000 0.815 538 L CB 0.983 43.073 42.059 0.052 0.000 1.109 538 L HN 0.730 nan 8.230 nan 0.000 0.462 539 A N 1.597 124.470 122.820 0.089 0.000 2.479 539 A HA 0.615 4.937 4.320 0.003 0.000 0.296 539 A C -0.830 176.791 177.584 0.061 0.000 1.121 539 A CA -0.556 51.511 52.037 0.050 0.000 0.743 539 A CB 1.818 20.827 19.000 0.016 0.000 1.323 539 A HN 0.471 nan 8.150 nan 0.000 0.415 540 V N 2.037 121.954 119.914 0.006 0.000 2.572 540 V HA 0.521 4.643 4.120 0.003 0.000 0.291 540 V C -2.157 173.922 176.094 -0.026 0.000 1.039 540 V CA -1.210 61.108 62.300 0.029 0.000 1.055 540 V CB 0.739 32.570 31.823 0.014 0.000 0.969 540 V HN 0.741 nan 8.190 nan 0.000 0.482 541 P HA 0.315 nan 4.420 nan 0.000 0.293 541 P C 0.069 177.597 177.300 0.380 0.000 1.313 541 P CA -0.488 62.752 63.100 0.234 0.000 0.787 541 P CB 1.310 33.168 31.700 0.262 0.000 0.910 542 M N 1.594 121.386 119.600 0.320 0.000 2.333 542 M HA 0.365 4.847 4.480 0.003 0.000 0.257 542 M C -0.272 176.321 176.300 0.488 0.000 1.078 542 M CA 0.404 55.907 55.300 0.339 0.000 1.005 542 M CB 0.296 33.016 32.600 0.200 0.000 1.444 542 M HN 0.010 nan 8.290 nan 0.000 0.496 543 I N 2.000 122.831 120.570 0.435 0.000 2.418 543 I HA 0.616 4.788 4.170 0.003 0.000 0.287 543 I C -0.243 175.981 176.117 0.179 0.000 1.008 543 I CA -1.003 60.514 61.300 0.362 0.000 1.104 543 I CB 1.913 40.042 38.000 0.216 0.000 1.264 543 I HN 0.150 nan 8.210 nan 0.000 0.438 544 A N 4.069 126.742 122.820 -0.244 0.000 2.327 544 A HA 0.617 4.939 4.320 0.003 0.000 0.283 544 A C -0.006 177.477 177.584 -0.169 0.000 1.127 544 A CA -0.256 51.510 52.037 -0.452 0.000 0.810 544 A CB 1.028 19.340 19.000 -1.146 0.000 1.066 544 A HN 0.651 nan 8.150 nan 0.000 0.492 545 T N 1.097 115.580 114.554 -0.118 0.000 2.824 545 T HA 0.564 4.916 4.350 0.003 0.000 0.280 545 T C -0.982 173.430 174.700 -0.480 0.000 0.995 545 T CA -0.362 61.595 62.100 -0.237 0.000 1.009 545 T CB 0.499 69.376 68.868 0.016 0.000 0.955 545 T HN 0.614 nan 8.240 nan 0.000 0.452 546 V N 6.049 125.504 119.914 -0.765 0.000 2.483 546 V HA 0.530 4.652 4.120 0.003 0.000 0.297 546 V C -0.290 175.409 176.094 -0.657 0.000 1.027 546 V CA -0.946 60.832 62.300 -0.870 0.000 0.855 546 V CB 1.448 32.424 31.823 -1.413 0.000 0.995 546 V HN 0.945 nan 8.190 nan 0.000 0.424 547 M N 6.671 125.987 119.600 -0.474 0.000 2.129 547 M HA 0.605 5.087 4.480 0.003 0.000 0.348 547 M C -0.875 175.301 176.300 -0.207 0.000 1.116 547 M CA -0.113 55.046 55.300 -0.235 0.000 1.022 547 M CB 0.694 33.248 32.600 -0.076 0.000 1.599 547 M HN 0.532 nan 8.290 nan 0.000 0.449 548 I N 6.341 126.848 120.570 -0.105 0.000 2.342 548 I HA 0.296 4.468 4.170 0.003 0.000 0.291 548 I C -0.840 175.245 176.117 -0.054 0.000 1.010 548 I CA -0.427 60.832 61.300 -0.068 0.000 1.308 548 I CB 0.618 38.625 38.000 0.012 0.000 1.400 548 I HN 0.569 nan 8.210 nan 0.000 0.488 549 L N 5.398 126.589 121.223 -0.053 0.000 2.264 549 L HA 0.387 4.729 4.340 0.003 0.000 0.289 549 L C -0.106 176.752 176.870 -0.019 0.000 1.044 549 L CA -0.585 54.237 54.840 -0.031 0.000 0.807 549 L CB 1.071 43.119 42.059 -0.019 0.000 1.192 549 L HN 0.549 nan 8.230 nan 0.000 0.425 550 D N 1.722 122.108 120.400 -0.023 0.000 2.362 550 D HA 0.045 4.687 4.640 0.003 0.000 0.242 550 D C 0.109 176.434 176.300 0.041 0.000 1.132 550 D CA -0.012 53.978 54.000 -0.017 0.000 0.907 550 D CB 1.002 41.751 40.800 -0.086 0.000 1.195 550 D HN 0.649 nan 8.370 nan 0.000 0.429 551 D N 1.252 121.678 120.400 0.042 0.000 2.571 551 D HA 0.099 4.741 4.640 0.003 0.000 0.239 551 D C -0.860 175.446 176.300 0.010 0.000 1.267 551 D CA -0.391 53.645 54.000 0.060 0.000 0.823 551 D CB -0.016 40.801 40.800 0.029 0.000 1.056 551 D HN 0.186 nan 8.370 nan 0.000 0.494 552 D N 0.159 120.606 120.400 0.078 0.000 2.252 552 D HA 0.185 4.827 4.640 0.003 0.000 0.245 552 D C -0.091 176.342 176.300 0.222 0.000 1.009 552 D CA -0.488 53.518 54.000 0.010 0.000 0.870 552 D CB 1.177 42.014 40.800 0.061 0.000 1.251 552 D HN 0.265 nan 8.370 nan 0.000 0.460 553 H N 0.622 119.754 119.070 0.104 0.000 2.638 553 H HA 0.445 5.003 4.556 0.003 0.000 0.293 553 H C 0.934 176.176 175.328 -0.144 0.000 1.316 553 H CA -0.522 55.525 56.048 -0.002 0.000 1.099 553 H CB 0.159 29.917 29.762 -0.008 0.000 1.515 553 H HN 0.573 nan 8.280 nan 0.000 0.505 554 A N 0.000 122.663 122.820 -0.261 0.000 2.254 554 A HA 0.000 4.322 4.320 0.003 0.000 0.244 554 A CA 0.000 51.646 52.037 -0.652 0.000 0.836 554 A CB 0.000 18.498 19.000 -0.837 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486