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 3gef_1_C DATA FIRST_RESID 435 DATA SEQUENCE STSGRVAVEE VDEEGKFVRL RNKSNEDQSM GNWQIKRQNG DDPLLTYWFP DATA SEQUENCE PKFTLKAGQV VTIWAAGAGA THSPPTDLVW KAQNTWGXGN SLRTALINST DATA SEQUENCE GEEVAMRKLV RSVTVVED 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 435 S HA 0.000 nan 4.470 nan 0.000 0.327 435 S C 0.000 174.581 174.600 -0.031 0.000 1.055 435 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 435 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 436 T N 1.096 115.635 114.554 -0.024 0.000 2.886 436 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 436 T C 0.786 175.495 174.700 0.014 0.000 1.012 436 T CA -0.396 61.697 62.100 -0.013 0.000 0.982 436 T CB 1.703 70.550 68.868 -0.034 0.000 1.018 436 T HN 0.506 nan 8.240 nan 0.000 0.451 437 S N 2.656 118.381 115.700 0.040 0.000 2.561 437 S HA 0.220 4.690 4.470 -0.000 0.000 0.225 437 S C 1.622 176.248 174.600 0.044 0.000 0.977 437 S CA 0.597 58.823 58.200 0.042 0.000 0.926 437 S CB -0.403 62.830 63.200 0.056 0.000 0.769 437 S HN 1.375 nan 8.310 nan 0.000 0.533 438 G N 2.132 110.963 108.800 0.052 0.000 2.356 438 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.296 438 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.296 438 G C 0.718 175.651 174.900 0.055 0.000 1.022 438 G CA 0.511 45.639 45.100 0.048 0.000 0.961 438 G HN 0.512 nan 8.290 nan 0.000 0.510 439 R N -1.491 119.056 120.500 0.078 0.000 2.200 439 R HA 0.194 4.533 4.340 -0.000 0.000 0.208 439 R C 0.837 177.163 176.300 0.045 0.000 1.033 439 R CA 0.823 56.953 56.100 0.050 0.000 1.000 439 R CB 0.447 30.768 30.300 0.037 0.000 0.906 439 R HN 0.374 nan 8.270 nan 0.000 0.462 440 V N 0.863 120.825 119.914 0.080 0.000 2.513 440 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 440 V C -0.173 175.957 176.094 0.059 0.000 1.035 440 V CA -0.920 61.418 62.300 0.064 0.000 0.889 440 V CB 1.586 33.459 31.823 0.083 0.000 0.988 440 V HN 0.179 nan 8.190 nan 0.000 0.440 441 A N 3.528 126.367 122.820 0.031 0.000 2.384 441 A HA 0.840 5.160 4.320 -0.000 0.000 0.312 441 A C -0.735 176.851 177.584 0.004 0.000 1.113 441 A CA -0.636 51.410 52.037 0.016 0.000 0.779 441 A CB 1.821 20.823 19.000 0.004 0.000 1.307 441 A HN 0.644 nan 8.150 nan 0.000 0.436 442 V N 2.112 122.017 119.914 -0.015 0.000 2.356 442 V HA 0.113 4.233 4.120 -0.000 0.000 0.258 442 V C 1.223 177.285 176.094 -0.052 0.000 1.065 442 V CA 0.370 62.643 62.300 -0.046 0.000 0.935 442 V CB 0.205 31.986 31.823 -0.070 0.000 1.061 442 V HN 1.155 nan 8.190 nan 0.000 0.484 443 E N 3.720 123.894 120.200 -0.043 0.000 2.158 443 E HA 0.006 4.355 4.350 -0.000 0.000 0.191 443 E C 0.726 177.300 176.600 -0.043 0.000 0.982 443 E CA 0.582 56.962 56.400 -0.033 0.000 0.823 443 E CB 0.538 30.229 29.700 -0.016 0.000 0.766 443 E HN 0.795 nan 8.360 nan 0.000 0.468 444 E N -0.558 119.602 120.200 -0.065 0.000 2.354 444 E HA 0.296 4.646 4.350 -0.000 0.000 0.283 444 E C -1.951 174.512 176.600 -0.229 0.000 0.938 444 E CA -0.585 55.763 56.400 -0.086 0.000 0.777 444 E CB 2.258 31.983 29.700 0.041 0.000 1.222 444 E HN -0.084 nan 8.360 nan 0.000 0.423 445 V N 3.648 123.370 119.914 -0.321 0.000 2.409 445 V HA 0.168 4.288 4.120 -0.000 0.000 0.290 445 V C -0.535 175.215 176.094 -0.572 0.000 1.017 445 V CA -0.818 61.191 62.300 -0.486 0.000 0.841 445 V CB 1.521 33.134 31.823 -0.351 0.000 1.003 445 V HN 0.794 nan 8.190 nan 0.000 0.426 446 D N 3.162 122.959 120.400 -1.006 0.000 2.458 446 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 446 D C 1.161 177.229 176.300 -0.387 0.000 1.146 446 D CA 0.496 53.969 54.000 -0.878 0.000 0.877 446 D CB 1.100 41.102 40.800 -1.329 0.000 1.176 446 D HN 0.655 nan 8.370 nan 0.000 0.461 447 E N 1.687 121.756 120.200 -0.218 0.000 2.106 447 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 447 E C 1.005 177.571 176.600 -0.058 0.000 0.984 447 E CA 0.696 57.031 56.400 -0.108 0.000 0.806 447 E CB 0.219 29.884 29.700 -0.059 0.000 0.750 447 E HN 0.539 nan 8.360 nan 0.000 0.458 448 E N -0.375 119.806 120.200 -0.032 0.000 2.515 448 E HA -0.068 4.281 4.350 -0.000 0.000 0.201 448 E C 1.004 177.640 176.600 0.060 0.000 1.071 448 E CA 0.668 57.090 56.400 0.036 0.000 0.880 448 E CB 0.083 29.840 29.700 0.095 0.000 0.828 448 E HN 0.443 nan 8.360 nan 0.000 0.540 449 G N 1.848 110.656 108.800 0.013 0.000 2.212 449 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 449 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 449 G C 1.031 176.085 174.900 0.257 0.000 1.002 449 G CA 1.186 46.349 45.100 0.105 0.000 0.729 449 G HN 0.344 nan 8.290 nan 0.000 0.517 450 K N -1.174 119.371 120.400 0.242 0.000 2.228 450 K HA 0.360 4.679 4.320 -0.000 0.000 0.202 450 K C 0.805 177.820 176.600 0.691 0.000 1.051 450 K CA 1.239 57.812 56.287 0.477 0.000 0.960 450 K CB 0.083 32.924 32.500 0.569 0.000 0.743 450 K HN 0.836 nan 8.250 nan 0.000 0.458 451 F N -3.700 116.366 119.950 0.193 0.000 2.817 451 F HA 0.560 5.084 4.527 -0.004 0.000 0.317 451 F C -1.506 173.967 175.800 -0.546 0.000 1.168 451 F CA -1.540 56.396 58.000 -0.108 0.000 0.911 451 F CB 1.069 39.652 39.000 -0.695 0.000 1.337 451 F HN -0.449 nan 8.300 nan 0.000 0.464 452 V N 1.617 121.274 119.914 -0.428 0.000 2.686 452 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 452 V C -0.985 174.995 176.094 -0.190 0.000 1.065 452 V CA -0.711 61.231 62.300 -0.597 0.000 0.894 452 V CB 2.012 33.184 31.823 -1.086 0.000 1.004 452 V HN 0.912 nan 8.190 nan 0.000 0.424 453 R N 4.374 124.820 120.500 -0.091 0.000 2.494 453 R HA 0.799 5.138 4.340 -0.000 0.000 0.305 453 R C -1.703 174.567 176.300 -0.049 0.000 0.959 453 R CA -0.578 55.495 56.100 -0.045 0.000 0.864 453 R CB 1.425 31.735 30.300 0.016 0.000 1.159 453 R HN 0.700 nan 8.270 nan 0.000 0.446 454 L N 3.373 124.587 121.223 -0.015 0.000 2.334 454 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 454 L C -0.353 176.527 176.870 0.016 0.000 1.013 454 L CA -1.192 53.654 54.840 0.011 0.000 0.816 454 L CB 1.914 44.007 42.059 0.056 0.000 1.278 454 L HN 0.569 nan 8.230 nan 0.000 0.431 455 R N 1.582 122.088 120.500 0.010 0.000 2.561 455 R HA 0.299 4.639 4.340 -0.000 0.000 0.297 455 R C -0.749 175.554 176.300 0.005 0.000 0.969 455 R CA -0.497 55.607 56.100 0.007 0.000 0.879 455 R CB 1.189 31.489 30.300 0.001 0.000 1.178 455 R HN 0.564 nan 8.270 nan 0.000 0.445 456 N N 3.707 122.406 118.700 -0.002 0.000 2.439 456 N HA 0.026 4.766 4.740 -0.000 0.000 0.243 456 N C -0.474 175.032 175.510 -0.007 0.000 1.088 456 N CA -0.146 52.897 53.050 -0.012 0.000 0.940 456 N CB 0.912 39.381 38.487 -0.030 0.000 1.180 456 N HN 0.791 nan 8.380 nan 0.000 0.505 457 K N 0.938 121.338 120.400 -0.000 0.000 2.469 457 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 457 K C 0.405 177.004 176.600 -0.001 0.000 1.028 457 K CA -0.491 55.795 56.287 -0.000 0.000 1.170 457 K CB -0.011 32.490 32.500 0.002 0.000 0.874 457 K HN 0.396 nan 8.250 nan 0.000 0.507 458 S N 0.721 116.419 115.700 -0.003 0.000 2.786 458 S HA 0.222 4.691 4.470 -0.000 0.000 0.307 458 S C 0.136 174.731 174.600 -0.008 0.000 1.121 458 S CA -0.779 57.420 58.200 -0.003 0.000 0.975 458 S CB 0.850 64.051 63.200 0.001 0.000 1.220 458 S HN 0.343 nan 8.310 nan 0.000 0.550 459 N N -0.408 118.287 118.700 -0.008 0.000 2.251 459 N HA 0.257 4.996 4.740 -0.000 0.000 0.217 459 N C -0.765 174.737 175.510 -0.014 0.000 1.124 459 N CA -0.437 52.607 53.050 -0.011 0.000 0.843 459 N CB -0.015 38.467 38.487 -0.008 0.000 1.024 459 N HN 0.689 nan 8.380 nan 0.000 0.501 460 E N 0.011 120.201 120.200 -0.016 0.000 2.288 460 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 460 E C -1.195 175.385 176.600 -0.033 0.000 0.885 460 E CA -0.975 55.413 56.400 -0.020 0.000 0.767 460 E CB 1.264 30.957 29.700 -0.011 0.000 1.220 460 E HN 0.074 nan 8.360 nan 0.000 0.427 461 D N 1.663 122.036 120.400 -0.045 0.000 2.382 461 D HA 0.064 4.704 4.640 -0.000 0.000 0.240 461 D C -0.368 175.884 176.300 -0.080 0.000 1.146 461 D CA 0.226 54.184 54.000 -0.071 0.000 0.897 461 D CB 0.698 41.450 40.800 -0.080 0.000 1.197 461 D HN 0.175 nan 8.370 nan 0.000 0.432 462 Q N 0.560 120.284 119.800 -0.127 0.000 2.309 462 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 462 Q C -1.321 174.514 176.000 -0.276 0.000 1.023 462 Q CA -0.535 55.165 55.803 -0.172 0.000 0.758 462 Q CB 1.228 29.842 28.738 -0.207 0.000 1.247 462 Q HN 0.204 nan 8.270 nan 0.000 0.455 463 S N 4.712 120.281 115.700 -0.219 0.000 2.531 463 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 463 S C 0.346 174.611 174.600 -0.557 0.000 1.305 463 S CA -0.048 58.005 58.200 -0.246 0.000 1.058 463 S CB 0.405 63.554 63.200 -0.085 0.000 0.899 463 S HN 0.811 nan 8.310 nan 0.000 0.493 464 M N 2.085 121.304 119.600 -0.635 0.000 2.603 464 M HA 0.210 4.690 4.480 -0.000 0.000 0.380 464 M C 0.924 176.933 176.300 -0.485 0.000 1.158 464 M CA -0.287 54.230 55.300 -1.304 0.000 0.921 464 M CB 0.593 32.418 32.600 -1.292 0.000 1.417 464 M HN 0.756 nan 8.290 nan 0.000 0.523 465 G N 0.710 109.479 108.800 -0.051 0.000 2.305 465 G HA2 0.089 4.048 3.960 -0.000 0.000 0.243 465 G HA3 0.089 4.048 3.960 -0.000 0.000 0.243 465 G C 0.272 175.379 174.900 0.345 0.000 1.288 465 G CA 0.223 45.437 45.100 0.190 0.000 0.901 465 G HN 0.797 nan 8.290 nan 0.000 0.516 466 N N -0.168 118.771 118.700 0.397 0.000 2.800 466 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 466 N C -0.065 175.777 175.510 0.554 0.000 1.078 466 N CA 0.971 54.323 53.050 0.503 0.000 0.804 466 N CB -0.840 37.885 38.487 0.398 0.000 1.135 466 N HN 0.575 nan 8.380 nan 0.000 0.565 467 W N 1.468 122.851 121.300 0.138 0.000 2.086 467 W HA 0.450 5.102 4.660 -0.014 0.000 0.355 467 W C 0.835 177.359 176.519 0.008 0.000 1.313 467 W CA 0.026 57.364 57.345 -0.012 0.000 1.358 467 W CB 0.272 29.595 29.460 -0.227 0.000 1.166 467 W HN 0.031 nan 8.180 nan 0.000 0.630 468 Q N 0.500 120.327 119.800 0.045 0.000 2.456 468 Q HA 0.621 4.960 4.340 -0.000 0.000 0.283 468 Q C -1.292 174.731 176.000 0.038 0.000 1.084 468 Q CA -1.018 54.660 55.803 -0.209 0.000 0.801 468 Q CB 2.692 30.988 28.738 -0.736 0.000 1.434 468 Q HN 0.255 nan 8.270 nan 0.000 0.419 469 I N 1.395 122.001 120.570 0.060 0.000 2.389 469 I HA 0.360 4.529 4.170 -0.000 0.000 0.288 469 I C -0.724 175.444 176.117 0.084 0.000 0.999 469 I CA -0.631 60.751 61.300 0.136 0.000 1.129 469 I CB 1.420 39.574 38.000 0.257 0.000 1.288 469 I HN 0.273 nan 8.210 nan 0.000 0.444 470 K N 5.527 125.959 120.400 0.055 0.000 2.213 470 K HA 0.538 4.857 4.320 -0.000 0.000 0.270 470 K C -0.538 176.146 176.600 0.141 0.000 1.002 470 K CA -0.866 55.467 56.287 0.077 0.000 0.868 470 K CB 1.829 34.336 32.500 0.012 0.000 1.093 470 K HN 0.285 nan 8.250 nan 0.000 0.454 471 R N 2.583 123.222 120.500 0.232 0.000 2.393 471 R HA 0.144 4.484 4.340 -0.000 0.000 0.315 471 R C -1.399 175.003 176.300 0.170 0.000 0.952 471 R CA -0.602 55.641 56.100 0.239 0.000 0.842 471 R CB 1.097 31.679 30.300 0.470 0.000 1.163 471 R HN 0.384 nan 8.270 nan 0.000 0.450 472 Q N 3.257 123.119 119.800 0.105 0.000 2.368 472 Q HA 0.419 4.759 4.340 -0.000 0.000 0.263 472 Q C -1.278 174.761 176.000 0.065 0.000 1.009 472 Q CA -0.299 55.551 55.803 0.077 0.000 0.818 472 Q CB 1.037 29.804 28.738 0.049 0.000 1.239 472 Q HN 0.544 nan 8.270 nan 0.000 0.464 473 N N 3.859 122.600 118.700 0.070 0.000 2.678 473 N HA 0.409 5.149 4.740 -0.000 0.000 0.231 473 N C 0.247 175.779 175.510 0.036 0.000 1.038 473 N CA 0.783 53.865 53.050 0.054 0.000 0.932 473 N CB 1.191 39.718 38.487 0.066 0.000 1.176 473 N HN 0.904 nan 8.380 nan 0.000 0.511 474 G N 2.485 111.300 108.800 0.025 0.000 2.543 474 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.286 474 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.286 474 G C -0.044 174.868 174.900 0.020 0.000 1.153 474 G CA 0.041 45.153 45.100 0.019 0.000 0.968 474 G HN 0.504 nan 8.290 nan 0.000 0.544 475 D N 1.793 122.204 120.400 0.019 0.000 2.538 475 D HA 0.263 4.903 4.640 -0.000 0.000 0.231 475 D C -0.106 176.207 176.300 0.022 0.000 1.229 475 D CA -0.147 53.865 54.000 0.019 0.000 0.828 475 D CB 0.051 40.860 40.800 0.014 0.000 1.035 475 D HN 0.295 nan 8.370 nan 0.000 0.495 476 D N 1.336 121.751 120.400 0.026 0.000 2.363 476 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 476 D C -2.100 174.221 176.300 0.035 0.000 1.236 476 D CA -1.011 53.006 54.000 0.028 0.000 0.927 476 D CB 0.216 41.035 40.800 0.032 0.000 1.150 476 D HN -0.018 nan 8.370 nan 0.000 0.458 477 P HA 0.074 nan 4.420 nan 0.000 0.269 477 P C -0.309 177.028 177.300 0.061 0.000 1.209 477 P CA -0.537 62.588 63.100 0.042 0.000 0.776 477 P CB 0.450 32.171 31.700 0.035 0.000 0.876 478 L N 3.546 124.811 121.223 0.070 0.000 2.455 478 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 478 L C -0.843 176.106 176.870 0.131 0.000 1.174 478 L CA 0.606 55.502 54.840 0.094 0.000 0.869 478 L CB -0.417 41.691 42.059 0.083 0.000 1.130 478 L HN 0.186 nan 8.230 nan 0.000 0.474 479 L N 5.251 126.584 121.223 0.184 0.000 2.295 479 L HA 0.511 4.851 4.340 -0.000 0.000 0.285 479 L C -0.182 176.888 176.870 0.334 0.000 1.035 479 L CA -0.479 54.535 54.840 0.289 0.000 0.806 479 L CB 1.459 43.723 42.059 0.342 0.000 1.214 479 L HN 0.623 nan 8.230 nan 0.000 0.426 480 T N 1.640 116.411 114.554 0.362 0.000 2.881 480 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 480 T C -1.142 173.543 174.700 -0.025 0.000 0.990 480 T CA -0.449 61.728 62.100 0.128 0.000 0.976 480 T CB 1.124 70.021 68.868 0.047 0.000 0.970 480 T HN 0.302 nan 8.240 nan 0.000 0.438 481 Y N 2.115 122.064 120.300 -0.586 0.000 2.330 481 Y HA 0.601 5.150 4.550 -0.002 0.000 0.336 481 Y C -1.556 173.975 175.900 -0.615 0.000 1.036 481 Y CA -1.466 56.005 58.100 -1.049 0.000 1.125 481 Y CB 0.847 38.455 38.460 -1.421 0.000 1.194 481 Y HN 0.667 nan 8.280 nan 0.000 0.469 482 W N 6.894 127.472 121.300 -1.202 0.000 2.429 482 W HA 0.456 5.118 4.660 0.004 0.000 0.314 482 W C -1.095 174.824 176.519 -1.001 0.000 1.062 482 W CA -0.639 56.274 57.345 -0.720 0.000 1.211 482 W CB 0.780 30.025 29.460 -0.359 0.000 1.305 482 W HN 0.393 nan 8.180 nan 0.000 0.476 483 F N 4.229 124.001 119.950 -0.297 0.000 2.444 483 F HA 0.243 4.771 4.527 0.002 0.000 0.331 483 F C -1.262 174.538 175.800 0.000 0.000 1.167 483 F CA -1.585 56.328 58.000 -0.145 0.000 1.262 483 F CB -0.213 38.770 39.000 -0.028 0.000 1.196 483 F HN 0.047 nan 8.300 nan 0.000 0.583 484 P HA 0.073 nan 4.420 nan 0.000 0.270 484 P C -2.130 175.320 177.300 0.249 0.000 1.223 484 P CA -0.786 62.440 63.100 0.210 0.000 0.785 484 P CB 0.194 32.051 31.700 0.262 0.000 0.923 485 P HA -0.177 nan 4.420 nan 0.000 0.217 485 P C -0.261 177.138 177.300 0.166 0.000 1.151 485 P CA 2.008 65.201 63.100 0.155 0.000 0.849 485 P CB -0.027 31.733 31.700 0.100 0.000 0.787 486 K N -1.400 119.106 120.400 0.176 0.000 2.426 486 K HA 0.597 4.917 4.320 -0.000 0.000 0.254 486 K C -1.398 175.339 176.600 0.228 0.000 0.936 486 K CA -0.804 55.572 56.287 0.148 0.000 0.801 486 K CB 1.614 34.166 32.500 0.087 0.000 1.139 486 K HN -0.132 nan 8.250 nan 0.000 0.424 487 F N 0.999 120.956 119.950 0.012 0.000 2.639 487 F HA 0.334 4.858 4.527 -0.005 0.000 0.320 487 F C -1.797 173.940 175.800 -0.105 0.000 1.128 487 F CA -0.060 57.946 58.000 0.010 0.000 1.037 487 F CB 2.478 41.552 39.000 0.124 0.000 1.288 487 F HN 0.579 nan 8.300 nan 0.000 0.463 488 T N 6.645 120.718 114.554 -0.802 0.000 2.841 488 T HA 0.513 4.862 4.350 -0.000 0.000 0.285 488 T C -1.641 172.677 174.700 -0.636 0.000 0.991 488 T CA -0.433 61.355 62.100 -0.520 0.000 0.966 488 T CB 1.508 70.183 68.868 -0.320 0.000 0.962 488 T HN 0.546 nan 8.240 nan 0.000 0.438 489 L N 4.581 125.602 121.223 -0.336 0.000 2.276 489 L HA 0.481 4.820 4.340 -0.000 0.000 0.286 489 L C 0.045 176.827 176.870 -0.147 0.000 1.024 489 L CA -0.363 54.376 54.840 -0.167 0.000 0.826 489 L CB 0.249 42.293 42.059 -0.026 0.000 1.211 489 L HN 0.462 nan 8.230 nan 0.000 0.422 490 K N 3.677 123.999 120.400 -0.130 0.000 2.319 490 K HA 0.457 4.777 4.320 -0.000 0.000 0.265 490 K C 0.198 176.761 176.600 -0.062 0.000 1.000 490 K CA -0.136 56.093 56.287 -0.095 0.000 0.943 490 K CB 0.487 32.934 32.500 -0.087 0.000 0.950 490 K HN 0.780 nan 8.250 nan 0.000 0.485 491 A N 1.203 123.992 122.820 -0.052 0.000 2.567 491 A HA 0.255 4.575 4.320 -0.000 0.000 0.240 491 A C 1.341 178.909 177.584 -0.027 0.000 1.053 491 A CA 0.890 52.905 52.037 -0.035 0.000 0.755 491 A CB -0.939 18.043 19.000 -0.029 0.000 0.978 491 A HN 0.948 nan 8.150 nan 0.000 0.507 492 G N 1.063 109.852 108.800 -0.020 0.000 2.189 492 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 492 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 492 G C 0.294 175.187 174.900 -0.011 0.000 0.975 492 G CA 0.795 45.887 45.100 -0.014 0.000 0.644 492 G HN 0.929 nan 8.290 nan 0.000 0.537 493 Q N -0.161 119.631 119.800 -0.014 0.000 2.199 493 Q HA 0.701 5.041 4.340 -0.000 0.000 0.232 493 Q C 0.668 176.673 176.000 0.009 0.000 0.969 493 Q CA -0.088 55.711 55.803 -0.006 0.000 0.925 493 Q CB 1.796 30.526 28.738 -0.013 0.000 1.198 493 Q HN 0.940 nan 8.270 nan 0.000 0.494 494 V N -2.579 117.347 119.914 0.020 0.000 3.019 494 V HA 0.863 4.982 4.120 -0.000 0.000 0.317 494 V C -0.443 175.694 176.094 0.072 0.000 1.094 494 V CA -0.991 61.328 62.300 0.031 0.000 1.000 494 V CB 1.965 33.791 31.823 0.005 0.000 1.060 494 V HN 0.453 nan 8.190 nan 0.000 0.443 495 V N 1.346 121.313 119.914 0.087 0.000 2.686 495 V HA 0.722 4.841 4.120 -0.000 0.000 0.306 495 V C -0.320 175.778 176.094 0.007 0.000 1.065 495 V CA 0.224 62.599 62.300 0.125 0.000 0.894 495 V CB 2.309 34.312 31.823 0.299 0.000 1.004 495 V HN 1.181 nan 8.190 nan 0.000 0.424 496 T N 8.021 122.535 114.554 -0.066 0.000 2.779 496 T HA 0.653 5.002 4.350 -0.000 0.000 0.280 496 T C -0.567 173.985 174.700 -0.246 0.000 0.987 496 T CA -0.071 61.871 62.100 -0.264 0.000 0.966 496 T CB 1.097 69.612 68.868 -0.588 0.000 0.933 496 T HN 0.477 nan 8.240 nan 0.000 0.442 497 I N 3.243 123.678 120.570 -0.224 0.000 2.330 497 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 497 I C -0.762 175.461 176.117 0.177 0.000 1.001 497 I CA -0.579 60.658 61.300 -0.105 0.000 1.193 497 I CB 0.646 38.460 38.000 -0.310 0.000 1.345 497 I HN 0.586 nan 8.210 nan 0.000 0.461 498 W N 5.230 126.683 121.300 0.256 0.000 2.496 498 W HA 0.773 5.437 4.660 0.006 0.000 0.327 498 W C 0.236 176.910 176.519 0.257 0.000 1.086 498 W CA -0.821 56.732 57.345 0.346 0.000 1.222 498 W CB 1.004 30.590 29.460 0.210 0.000 1.304 498 W HN 0.542 nan 8.180 nan 0.000 0.547 499 A N 1.827 124.931 122.820 0.473 0.000 2.371 499 A HA 0.538 4.858 4.320 -0.000 0.000 0.257 499 A C 1.397 179.062 177.584 0.134 0.000 1.089 499 A CA 0.217 52.314 52.037 0.101 0.000 0.794 499 A CB 0.513 19.505 19.000 -0.014 0.000 1.029 499 A HN 1.014 nan 8.150 nan 0.000 0.488 500 A N 2.067 124.889 122.820 0.003 0.000 1.958 500 A HA -0.048 4.272 4.320 -0.000 0.000 0.221 500 A C 2.132 179.724 177.584 0.013 0.000 1.178 500 A CA 2.407 54.446 52.037 0.003 0.000 0.642 500 A CB -1.199 17.759 19.000 -0.069 0.000 0.816 500 A HN 1.532 nan 8.150 nan 0.000 0.453 501 G N -1.238 107.568 108.800 0.010 0.000 2.559 501 G HA2 0.138 4.098 3.960 -0.000 0.000 0.216 501 G HA3 0.138 4.098 3.960 -0.000 0.000 0.216 501 G C 1.418 176.354 174.900 0.060 0.000 1.126 501 G CA 1.039 46.154 45.100 0.024 0.000 0.778 501 G HN 0.822 nan 8.290 nan 0.000 0.543 502 A N 0.132 123.022 122.820 0.117 0.000 2.119 502 A HA 0.421 4.741 4.320 -0.000 0.000 0.217 502 A C 2.033 179.606 177.584 -0.018 0.000 1.153 502 A CA 1.269 53.384 52.037 0.131 0.000 0.692 502 A CB -0.539 18.664 19.000 0.339 0.000 0.799 502 A HN 1.532 nan 8.150 nan 0.000 0.458 503 G N -1.133 107.643 108.800 -0.039 0.000 2.314 503 G HA2 0.115 4.075 3.960 -0.000 0.000 0.292 503 G HA3 0.115 4.075 3.960 -0.000 0.000 0.292 503 G C 0.292 175.064 174.900 -0.214 0.000 1.059 503 G CA 0.592 45.637 45.100 -0.092 0.000 0.982 503 G HN 1.454 nan 8.290 nan 0.000 0.505 504 A N -0.488 122.135 122.820 -0.330 0.000 2.248 504 A HA 0.929 5.248 4.320 -0.000 0.000 0.316 504 A C 0.613 177.994 177.584 -0.339 0.000 1.101 504 A CA 0.284 51.942 52.037 -0.632 0.000 0.875 504 A CB 1.001 19.102 19.000 -1.498 0.000 1.207 504 A HN 0.803 nan 8.150 nan 0.000 0.504 505 T N 0.884 115.252 114.554 -0.310 0.000 2.767 505 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 505 T C -0.290 174.408 174.700 -0.003 0.000 0.973 505 T CA 0.087 62.125 62.100 -0.104 0.000 0.996 505 T CB 0.322 69.142 68.868 -0.080 0.000 0.927 505 T HN 0.668 nan 8.240 nan 0.000 0.456 506 H N 1.772 120.841 119.070 -0.001 0.000 2.848 506 H HA 0.411 4.966 4.556 -0.000 0.000 0.341 506 H C 0.147 175.520 175.328 0.075 0.000 1.060 506 H CA 0.720 56.810 56.048 0.070 0.000 1.444 506 H CB 0.463 30.272 29.762 0.078 0.000 1.446 506 H HN 0.579 nan 8.280 nan 0.000 0.583 507 S N 5.609 121.133 115.700 -0.292 0.000 2.862 507 S HA 0.182 4.652 4.470 -0.000 0.000 0.148 507 S C -3.073 171.472 174.600 -0.093 0.000 0.829 507 S CA -1.036 57.092 58.200 -0.121 0.000 0.991 507 S CB -0.205 62.987 63.200 -0.014 0.000 1.607 507 S HN 0.498 nan 8.310 nan 0.000 0.474 508 P HA 0.155 nan 4.420 nan 0.000 0.265 508 P C -1.797 175.539 177.300 0.061 0.000 1.187 508 P CA -0.697 62.451 63.100 0.081 0.000 0.766 508 P CB 0.312 32.108 31.700 0.161 0.000 0.820 509 P HA -0.008 nan 4.420 nan 0.000 0.261 509 P C 0.901 178.345 177.300 0.240 0.000 1.268 509 P CA 0.508 63.714 63.100 0.176 0.000 0.833 509 P CB 0.073 31.672 31.700 -0.168 0.000 1.231 510 T N -2.992 111.637 114.554 0.124 0.000 2.942 510 T HA 0.006 4.355 4.350 -0.000 0.000 0.265 510 T C 0.079 174.857 174.700 0.131 0.000 1.062 510 T CA 0.605 62.774 62.100 0.115 0.000 1.139 510 T CB -0.435 68.476 68.868 0.071 0.000 0.883 510 T HN -0.014 nan 8.240 nan 0.000 0.468 511 D N 0.015 120.490 120.400 0.124 0.000 2.936 511 D HA 0.624 5.264 4.640 -0.000 0.000 0.238 511 D C -1.327 175.022 176.300 0.081 0.000 1.248 511 D CA -0.452 53.667 54.000 0.199 0.000 0.903 511 D CB 2.102 43.102 40.800 0.335 0.000 1.544 511 D HN 0.205 nan 8.370 nan 0.000 0.543 512 L N 1.558 122.873 121.223 0.154 0.000 2.362 512 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 512 L C -0.835 176.268 176.870 0.388 0.000 1.002 512 L CA -1.232 53.684 54.840 0.127 0.000 0.818 512 L CB 1.996 44.070 42.059 0.025 0.000 1.298 512 L HN 0.110 nan 8.230 nan 0.000 0.420 513 V N 0.797 121.105 119.914 0.656 0.000 2.459 513 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 513 V C -0.975 175.355 176.094 0.393 0.000 1.029 513 V CA -0.470 62.107 62.300 0.462 0.000 0.874 513 V CB 2.042 34.077 31.823 0.355 0.000 0.985 513 V HN 0.672 nan 8.190 nan 0.000 0.438 514 W N 6.797 128.156 121.300 0.098 0.000 2.292 514 W HA 0.385 5.047 4.660 0.002 0.000 0.352 514 W C 1.327 177.848 176.519 0.002 0.000 0.962 514 W CA -1.827 55.554 57.345 0.060 0.000 1.496 514 W CB 0.707 30.083 29.460 -0.141 0.000 1.381 514 W HN 0.725 nan 8.180 nan 0.000 0.363 515 K N 3.094 123.636 120.400 0.237 0.000 2.211 515 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 515 K C 1.575 178.131 176.600 -0.074 0.000 1.050 515 K CA 1.264 57.581 56.287 0.050 0.000 0.945 515 K CB -1.132 31.391 32.500 0.038 0.000 0.732 515 K HN 0.383 nan 8.250 nan 0.000 0.451 516 A N 0.633 123.393 122.820 -0.099 0.000 2.067 516 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 516 A C 0.981 178.265 177.584 -0.499 0.000 1.158 516 A CA 0.842 52.737 52.037 -0.238 0.000 0.661 516 A CB -0.170 18.783 19.000 -0.079 0.000 0.801 516 A HN 0.391 nan 8.150 nan 0.000 0.452 517 Q N -0.835 118.444 119.800 -0.868 0.000 2.340 517 Q HA 0.321 4.660 4.340 -0.000 0.000 0.268 517 Q C 0.533 176.215 176.000 -0.530 0.000 1.031 517 Q CA -0.424 54.851 55.803 -0.880 0.000 0.804 517 Q CB 1.203 28.909 28.738 -1.720 0.000 1.286 517 Q HN 0.425 nan 8.270 nan 0.000 0.448 518 N N 1.365 119.863 118.700 -0.336 0.000 2.216 518 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 518 N C -0.258 175.166 175.510 -0.142 0.000 1.017 518 N CA 0.934 53.871 53.050 -0.188 0.000 0.861 518 N CB 0.515 38.928 38.487 -0.123 0.000 0.986 518 N HN 0.525 nan 8.380 nan 0.000 0.428 519 T N -2.072 112.378 114.554 -0.173 0.000 2.883 519 T HA 0.294 4.643 4.350 -0.000 0.000 0.301 519 T C -0.727 173.930 174.700 -0.071 0.000 1.158 519 T CA -0.660 61.406 62.100 -0.056 0.000 1.007 519 T CB 0.527 69.403 68.868 0.014 0.000 1.186 519 T HN 0.179 nan 8.240 nan 0.000 0.499 520 W N 2.357 123.673 121.300 0.027 0.000 2.658 520 W HA 0.428 5.092 4.660 0.006 0.000 0.263 520 W C 1.495 178.029 176.519 0.026 0.000 1.274 520 W CA 0.930 58.314 57.345 0.065 0.000 1.343 520 W CB 0.122 29.619 29.460 0.062 0.000 1.106 520 W HN 1.218 nan 8.180 nan 0.000 0.615 524 N N -0.510 118.187 118.700 -0.004 0.000 2.236 524 N HA 0.130 4.869 4.740 -0.000 0.000 0.196 524 N C 0.227 175.732 175.510 -0.009 0.000 1.114 524 N CA 0.544 53.589 53.050 -0.008 0.000 0.859 524 N CB 1.315 39.799 38.487 -0.006 0.000 0.982 524 N HN 0.390 nan 8.380 nan 0.000 0.493 525 S N 0.978 116.675 115.700 -0.005 0.000 2.789 525 S HA 0.608 5.078 4.470 -0.000 0.000 0.286 525 S C -1.288 173.311 174.600 -0.001 0.000 1.153 525 S CA -0.592 57.606 58.200 -0.004 0.000 1.084 525 S CB -0.097 63.103 63.200 -0.000 0.000 1.036 525 S HN 0.060 nan 8.310 nan 0.000 0.484 526 L N 3.795 125.013 121.223 -0.009 0.000 2.472 526 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 526 L C -0.397 176.463 176.870 -0.016 0.000 0.963 526 L CA -0.907 53.929 54.840 -0.006 0.000 0.829 526 L CB 2.390 44.437 42.059 -0.020 0.000 1.348 526 L HN 0.504 nan 8.230 nan 0.000 0.408 527 R N 0.834 121.332 120.500 -0.005 0.000 2.532 527 R HA 0.674 5.013 4.340 -0.000 0.000 0.297 527 R C -1.519 174.772 176.300 -0.015 0.000 0.984 527 R CA -0.311 55.780 56.100 -0.016 0.000 0.884 527 R CB 2.219 32.516 30.300 -0.005 0.000 1.182 527 R HN 0.700 nan 8.270 nan 0.000 0.442 528 T N 2.678 117.202 114.554 -0.051 0.000 2.791 528 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 528 T C -0.970 173.697 174.700 -0.055 0.000 0.999 528 T CA -0.503 61.554 62.100 -0.071 0.000 0.952 528 T CB 1.504 70.267 68.868 -0.175 0.000 0.938 528 T HN 0.639 nan 8.240 nan 0.000 0.444 529 A N 3.118 125.923 122.820 -0.025 0.000 2.365 529 A HA 0.841 5.160 4.320 -0.000 0.000 0.318 529 A C -1.099 176.479 177.584 -0.010 0.000 1.091 529 A CA -0.748 51.274 52.037 -0.024 0.000 0.763 529 A CB 1.143 20.127 19.000 -0.026 0.000 1.248 529 A HN 0.694 nan 8.150 nan 0.000 0.442 530 L N 3.458 124.678 121.223 -0.005 0.000 2.282 530 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 530 L C -0.955 175.877 176.870 -0.064 0.000 1.033 530 L CA -0.313 54.547 54.840 0.034 0.000 0.807 530 L CB 0.877 42.996 42.059 0.099 0.000 1.209 530 L HN 0.524 nan 8.230 nan 0.000 0.423 531 I N 4.603 125.104 120.570 -0.115 0.000 2.433 531 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 531 I C -0.054 175.720 176.117 -0.572 0.000 1.001 531 I CA -0.803 60.329 61.300 -0.282 0.000 1.119 531 I CB 1.304 39.162 38.000 -0.237 0.000 1.289 531 I HN 0.687 nan 8.210 nan 0.000 0.438 532 N N 3.482 121.630 118.700 -0.920 0.000 2.347 532 N HA 0.034 4.774 4.740 -0.000 0.000 0.253 532 N C 0.934 175.929 175.510 -0.859 0.000 1.274 532 N CA -0.100 51.947 53.050 -1.672 0.000 0.941 532 N CB 0.279 37.862 38.487 -1.506 0.000 1.200 532 N HN 0.563 nan 8.380 nan 0.000 0.514 533 S N -2.287 113.014 115.700 -0.665 0.000 2.419 533 S HA -0.184 4.285 4.470 -0.000 0.000 0.235 533 S C 1.451 176.027 174.600 -0.040 0.000 1.019 533 S CA 1.398 59.562 58.200 -0.059 0.000 0.982 533 S CB -0.902 62.418 63.200 0.200 0.000 0.789 533 S HN 0.797 nan 8.310 nan 0.000 0.490 534 T N 0.057 114.538 114.554 -0.122 0.000 3.188 534 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 534 T C 1.185 175.836 174.700 -0.082 0.000 1.077 534 T CA 0.738 62.799 62.100 -0.066 0.000 0.967 534 T CB -0.914 67.922 68.868 -0.053 0.000 1.006 534 T HN 0.951 nan 8.240 nan 0.000 0.552 535 G N 1.137 109.862 108.800 -0.126 0.000 2.176 535 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.232 535 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.232 535 G C -0.107 174.711 174.900 -0.136 0.000 0.986 535 G CA 0.127 45.164 45.100 -0.106 0.000 0.643 535 G HN 0.631 nan 8.290 nan 0.000 0.522 536 E N 1.052 121.141 120.200 -0.184 0.000 2.229 536 E HA 0.428 4.778 4.350 -0.000 0.000 0.283 536 E C 0.244 176.717 176.600 -0.212 0.000 1.030 536 E CA -0.517 55.778 56.400 -0.174 0.000 0.836 536 E CB 0.399 29.997 29.700 -0.170 0.000 1.068 536 E HN 0.383 nan 8.360 nan 0.000 0.401 537 E N 3.700 123.811 120.200 -0.149 0.000 2.299 537 E HA 0.013 4.363 4.350 -0.000 0.000 0.272 537 E C 0.555 177.076 176.600 -0.130 0.000 1.043 537 E CA -0.187 56.132 56.400 -0.135 0.000 0.895 537 E CB 0.802 30.450 29.700 -0.085 0.000 1.011 537 E HN 0.492 nan 8.360 nan 0.000 0.432 538 V N 1.466 121.292 119.914 -0.146 0.000 3.661 538 V HA 0.604 4.723 4.120 -0.000 0.000 0.271 538 V C 0.292 176.364 176.094 -0.037 0.000 1.315 538 V CA 0.473 62.712 62.300 -0.102 0.000 1.072 538 V CB 0.032 31.768 31.823 -0.145 0.000 0.830 538 V HN 0.575 nan 8.190 nan 0.000 0.443 539 A N 1.130 123.933 122.820 -0.028 0.000 2.608 539 A HA 0.925 5.245 4.320 -0.000 0.000 0.292 539 A C -1.023 176.548 177.584 -0.021 0.000 1.066 539 A CA -0.147 51.883 52.037 -0.011 0.000 0.676 539 A CB 1.892 20.903 19.000 0.018 0.000 1.277 539 A HN 1.315 nan 8.150 nan 0.000 0.413 540 M N -0.179 119.407 119.600 -0.025 0.000 2.603 540 M HA 0.842 5.321 4.480 -0.000 0.000 0.275 540 M C -1.006 175.268 176.300 -0.042 0.000 1.226 540 M CA -0.317 54.962 55.300 -0.035 0.000 0.870 540 M CB 1.814 34.394 32.600 -0.033 0.000 1.716 540 M HN 0.818 nan 8.290 nan 0.000 0.482 541 R N 1.372 121.838 120.500 -0.057 0.000 2.533 541 R HA 0.705 5.045 4.340 -0.000 0.000 0.288 541 R C -1.921 174.341 176.300 -0.064 0.000 1.039 541 R CA -0.594 55.468 56.100 -0.064 0.000 0.909 541 R CB 1.749 31.997 30.300 -0.087 0.000 1.195 541 R HN 0.928 nan 8.270 nan 0.000 0.438 542 K N 4.798 125.168 120.400 -0.051 0.000 2.397 542 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 542 K C -1.705 174.871 176.600 -0.041 0.000 0.932 542 K CA -0.887 55.374 56.287 -0.043 0.000 0.795 542 K CB 1.495 33.977 32.500 -0.030 0.000 1.159 542 K HN 0.418 nan 8.250 nan 0.000 0.424 543 L N 5.279 126.477 121.223 -0.041 0.000 2.272 543 L HA 0.412 4.751 4.340 -0.000 0.000 0.289 543 L C -1.475 175.380 176.870 -0.025 0.000 1.032 543 L CA -0.393 54.425 54.840 -0.037 0.000 0.810 543 L CB 1.533 43.566 42.059 -0.044 0.000 1.205 543 L HN 0.360 nan 8.230 nan 0.000 0.422 544 V N 6.327 126.229 119.914 -0.021 0.000 2.398 544 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 544 V C 1.372 177.458 176.094 -0.013 0.000 1.026 544 V CA 0.074 62.365 62.300 -0.015 0.000 0.868 544 V CB 0.823 32.637 31.823 -0.014 0.000 0.982 544 V HN 0.910 nan 8.190 nan 0.000 0.443 545 R N 3.591 124.085 120.500 -0.010 0.000 2.070 545 R HA 0.067 4.407 4.340 -0.000 0.000 0.233 545 R C 1.066 177.361 176.300 -0.007 0.000 1.137 545 R CA 1.658 57.753 56.100 -0.008 0.000 0.945 545 R CB -0.538 29.759 30.300 -0.005 0.000 0.845 545 R HN 0.985 nan 8.270 nan 0.000 0.430 546 S N -2.221 113.475 115.700 -0.006 0.000 2.541 546 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 546 S C -1.154 173.442 174.600 -0.006 0.000 1.133 546 S CA -0.369 57.828 58.200 -0.005 0.000 0.876 546 S CB 2.131 65.329 63.200 -0.004 0.000 1.105 546 S HN 0.482 nan 8.310 nan 0.000 0.470 547 V N 1.541 121.452 119.914 -0.006 0.000 2.808 547 V HA 0.663 4.782 4.120 -0.000 0.000 0.308 547 V C -0.569 175.522 176.094 -0.005 0.000 1.099 547 V CA -0.526 61.771 62.300 -0.006 0.000 0.920 547 V CB 2.310 34.129 31.823 -0.007 0.000 1.014 547 V HN 1.044 nan 8.190 nan 0.000 0.425 548 T N 3.490 118.041 114.554 -0.004 0.000 2.792 548 T HA 0.662 5.011 4.350 -0.000 0.000 0.280 548 T C -0.539 174.158 174.700 -0.004 0.000 0.990 548 T CA -0.345 61.753 62.100 -0.004 0.000 0.960 548 T CB 1.586 70.452 68.868 -0.003 0.000 0.939 548 T HN 0.384 nan 8.240 nan 0.000 0.439 549 V N 4.242 124.154 119.914 -0.004 0.000 2.628 549 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 549 V C -0.125 175.967 176.094 -0.003 0.000 1.045 549 V CA -0.732 61.565 62.300 -0.004 0.000 0.905 549 V CB 1.855 33.675 31.823 -0.005 0.000 0.997 549 V HN 0.800 nan 8.190 nan 0.000 0.436 550 V N 1.306 121.218 119.914 -0.003 0.000 3.007 550 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 550 V C -0.956 175.136 176.094 -0.003 0.000 1.120 550 V CA -0.726 61.572 62.300 -0.003 0.000 0.980 550 V CB 2.312 34.133 31.823 -0.003 0.000 1.033 550 V HN 0.868 nan 8.190 nan 0.000 0.429 551 E N 1.696 121.895 120.200 -0.003 0.000 2.255 551 E HA 0.508 4.857 4.350 -0.000 0.000 0.256 551 E C -1.325 175.273 176.600 -0.002 0.000 0.887 551 E CA -0.545 55.854 56.400 -0.003 0.000 0.782 551 E CB 1.376 31.074 29.700 -0.003 0.000 1.214 551 E HN 0.967 nan 8.360 nan 0.000 0.417 552 D N 0.000 120.399 120.400 -0.002 0.000 6.856 552 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 552 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 552 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683