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_D 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 0.000 174.575 174.600 -0.041 0.000 1.055 435 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 435 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 436 T N -0.251 114.286 114.554 -0.029 0.000 2.787 436 T HA 0.634 4.983 4.350 -0.001 0.000 0.297 436 T C 0.133 174.843 174.700 0.017 0.000 1.221 436 T CA -0.155 61.937 62.100 -0.012 0.000 1.006 436 T CB 1.746 70.586 68.868 -0.046 0.000 1.328 436 T HN 0.642 nan 8.240 nan 0.000 0.509 437 S N 0.442 116.171 115.700 0.048 0.000 2.593 437 S HA 0.291 4.760 4.470 -0.001 0.000 0.217 437 S C 1.420 176.047 174.600 0.045 0.000 0.966 437 S CA 0.472 58.699 58.200 0.044 0.000 0.914 437 S CB -0.077 63.155 63.200 0.053 0.000 0.776 437 S HN 1.344 nan 8.310 nan 0.000 0.523 438 G N 2.373 111.205 108.800 0.053 0.000 2.305 438 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.287 438 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.287 438 G C 0.784 175.715 174.900 0.052 0.000 1.036 438 G CA 0.500 45.629 45.100 0.048 0.000 0.887 438 G HN 0.496 nan 8.290 nan 0.000 0.505 439 R N -1.452 119.092 120.500 0.073 0.000 2.119 439 R HA 0.162 4.501 4.340 -0.001 0.000 0.222 439 R C 0.942 177.263 176.300 0.035 0.000 1.088 439 R CA 1.027 57.154 56.100 0.045 0.000 0.984 439 R CB 0.325 30.646 30.300 0.034 0.000 0.884 439 R HN 0.377 nan 8.270 nan 0.000 0.447 440 V N 0.962 120.916 119.914 0.068 0.000 2.483 440 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 440 V C -0.141 175.984 176.094 0.051 0.000 1.035 440 V CA -0.851 61.477 62.300 0.046 0.000 0.896 440 V CB 1.535 33.388 31.823 0.049 0.000 0.986 440 V HN 0.194 nan 8.190 nan 0.000 0.447 441 A N 3.667 126.501 122.820 0.023 0.000 2.354 441 A HA 0.835 5.154 4.320 -0.001 0.000 0.321 441 A C -0.730 176.855 177.584 0.001 0.000 1.125 441 A CA -0.630 51.415 52.037 0.013 0.000 0.799 441 A CB 1.803 20.804 19.000 0.001 0.000 1.293 441 A HN 0.638 nan 8.150 nan 0.000 0.452 442 V N 2.158 122.065 119.914 -0.012 0.000 2.339 442 V HA 0.121 4.240 4.120 -0.001 0.000 0.261 442 V C 1.191 177.258 176.094 -0.044 0.000 1.058 442 V CA 0.362 62.638 62.300 -0.040 0.000 0.897 442 V CB 0.259 32.045 31.823 -0.061 0.000 1.052 442 V HN 1.161 nan 8.190 nan 0.000 0.480 443 E N 3.747 123.923 120.200 -0.040 0.000 2.170 443 E HA 0.015 4.365 4.350 -0.001 0.000 0.191 443 E C 0.741 177.324 176.600 -0.029 0.000 0.981 443 E CA 0.529 56.910 56.400 -0.030 0.000 0.830 443 E CB 0.537 30.223 29.700 -0.024 0.000 0.775 443 E HN 0.788 nan 8.360 nan 0.000 0.470 444 E N -0.235 119.944 120.200 -0.035 0.000 2.304 444 E HA 0.334 4.683 4.350 -0.001 0.000 0.277 444 E C -1.913 174.643 176.600 -0.073 0.000 0.898 444 E CA -0.624 55.770 56.400 -0.010 0.000 0.764 444 E CB 2.231 31.982 29.700 0.084 0.000 1.216 444 E HN -0.080 nan 8.360 nan 0.000 0.419 445 V N 3.416 123.242 119.914 -0.147 0.000 2.531 445 V HA 0.201 4.320 4.120 -0.001 0.000 0.301 445 V C -0.631 175.232 176.094 -0.385 0.000 1.034 445 V CA -0.878 61.236 62.300 -0.310 0.000 0.865 445 V CB 1.836 33.498 31.823 -0.269 0.000 0.995 445 V HN 0.758 nan 8.190 nan 0.000 0.424 446 D N 3.006 122.964 120.400 -0.735 0.000 2.383 446 D HA 0.123 4.762 4.640 -0.001 0.000 0.252 446 D C 1.171 177.255 176.300 -0.360 0.000 1.166 446 D CA 0.196 53.748 54.000 -0.745 0.000 0.879 446 D CB 1.216 41.248 40.800 -1.280 0.000 1.164 446 D HN 0.646 nan 8.370 nan 0.000 0.462 447 E N 2.360 122.431 120.200 -0.214 0.000 2.338 447 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 447 E C 0.549 177.098 176.600 -0.085 0.000 1.007 447 E CA 0.683 57.013 56.400 -0.117 0.000 0.849 447 E CB 0.239 29.897 29.700 -0.069 0.000 0.774 447 E HN 0.624 nan 8.360 nan 0.000 0.506 448 E N -0.184 119.957 120.200 -0.098 0.000 2.444 448 E HA 0.094 4.444 4.350 -0.001 0.000 0.191 448 E C 0.920 177.508 176.600 -0.020 0.000 1.041 448 E CA 0.313 56.690 56.400 -0.038 0.000 0.883 448 E CB 0.778 30.478 29.700 -0.001 0.000 1.024 448 E HN 0.314 nan 8.360 nan 0.000 0.470 449 G N 2.566 111.333 108.800 -0.055 0.000 2.166 449 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 449 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 449 G C 0.970 175.968 174.900 0.164 0.000 0.986 449 G CA 0.937 46.071 45.100 0.057 0.000 0.683 449 G HN 0.301 nan 8.290 nan 0.000 0.527 450 K N -1.114 119.323 120.400 0.060 0.000 2.262 450 K HA 0.360 4.679 4.320 -0.001 0.000 0.200 450 K C 0.764 177.622 176.600 0.431 0.000 1.049 450 K CA 1.252 57.710 56.287 0.285 0.000 0.979 450 K CB 0.207 32.940 32.500 0.388 0.000 0.773 450 K HN 0.809 nan 8.250 nan 0.000 0.474 451 F N -2.769 117.244 119.950 0.105 0.000 2.741 451 F HA 0.553 5.080 4.527 -0.001 0.000 0.313 451 F C -1.403 174.063 175.800 -0.556 0.000 1.153 451 F CA -1.556 56.315 58.000 -0.216 0.000 0.931 451 F CB 1.004 39.506 39.000 -0.830 0.000 1.335 451 F HN -0.431 nan 8.300 nan 0.000 0.460 452 V N 1.914 121.580 119.914 -0.414 0.000 2.638 452 V HA 0.616 4.735 4.120 -0.001 0.000 0.306 452 V C -0.802 175.155 176.094 -0.229 0.000 1.052 452 V CA -0.850 61.130 62.300 -0.533 0.000 0.885 452 V CB 2.190 33.389 31.823 -1.040 0.000 0.999 452 V HN 0.803 nan 8.190 nan 0.000 0.424 453 R N 4.981 125.408 120.500 -0.121 0.000 2.494 453 R HA 0.758 5.097 4.340 -0.001 0.000 0.305 453 R C -1.408 174.846 176.300 -0.076 0.000 0.959 453 R CA -0.709 55.325 56.100 -0.111 0.000 0.864 453 R CB 2.105 32.345 30.300 -0.101 0.000 1.159 453 R HN 0.522 nan 8.270 nan 0.000 0.446 454 L N 2.587 123.788 121.223 -0.037 0.000 2.334 454 L HA 0.621 4.960 4.340 -0.001 0.000 0.276 454 L C -0.159 176.708 176.870 -0.005 0.000 1.014 454 L CA -1.069 53.766 54.840 -0.007 0.000 0.815 454 L CB 1.899 43.982 42.059 0.040 0.000 1.268 454 L HN 0.491 nan 8.230 nan 0.000 0.428 455 R N 1.708 122.202 120.500 -0.009 0.000 2.561 455 R HA 0.296 4.636 4.340 -0.001 0.000 0.297 455 R C -0.690 175.601 176.300 -0.014 0.000 0.969 455 R CA -0.571 55.523 56.100 -0.011 0.000 0.879 455 R CB 1.279 31.571 30.300 -0.013 0.000 1.178 455 R HN 0.576 nan 8.270 nan 0.000 0.445 456 N N 3.788 122.474 118.700 -0.024 0.000 2.402 456 N HA 0.003 4.743 4.740 -0.001 0.000 0.252 456 N C -0.366 175.132 175.510 -0.020 0.000 1.118 456 N CA -0.127 52.904 53.050 -0.031 0.000 0.945 456 N CB 0.987 39.442 38.487 -0.054 0.000 1.147 456 N HN 0.818 nan 8.380 nan 0.000 0.495 457 K N 0.928 121.322 120.400 -0.011 0.000 2.458 457 K HA 0.071 4.391 4.320 -0.001 0.000 0.194 457 K C 0.640 177.235 176.600 -0.008 0.000 1.024 457 K CA -0.445 55.837 56.287 -0.009 0.000 1.108 457 K CB 0.030 32.527 32.500 -0.005 0.000 0.846 457 K HN 0.417 nan 8.250 nan 0.000 0.518 458 S N 0.146 115.840 115.700 -0.010 0.000 2.719 458 S HA 0.251 4.720 4.470 -0.001 0.000 0.285 458 S C 0.461 175.053 174.600 -0.014 0.000 1.137 458 S CA -0.921 57.274 58.200 -0.008 0.000 1.012 458 S CB 0.785 63.983 63.200 -0.005 0.000 1.134 458 S HN 0.150 nan 8.310 nan 0.000 0.544 459 N N 0.596 119.289 118.700 -0.012 0.000 2.270 459 N HA 0.237 4.976 4.740 -0.001 0.000 0.198 459 N C -0.731 174.768 175.510 -0.019 0.000 1.117 459 N CA 0.200 53.242 53.050 -0.015 0.000 0.845 459 N CB 0.266 38.746 38.487 -0.011 0.000 0.980 459 N HN 0.647 nan 8.380 nan 0.000 0.486 460 E N 0.153 120.340 120.200 -0.020 0.000 2.277 460 E HA 0.275 4.624 4.350 -0.001 0.000 0.266 460 E C -1.133 175.443 176.600 -0.039 0.000 0.901 460 E CA -0.813 55.572 56.400 -0.025 0.000 0.782 460 E CB 1.423 31.114 29.700 -0.015 0.000 1.228 460 E HN -0.053 nan 8.360 nan 0.000 0.424 461 D N 1.358 121.728 120.400 -0.051 0.000 2.357 461 D HA 0.110 4.749 4.640 -0.001 0.000 0.242 461 D C -0.488 175.760 176.300 -0.086 0.000 1.153 461 D CA 0.106 54.059 54.000 -0.079 0.000 0.918 461 D CB 0.762 41.510 40.800 -0.087 0.000 1.181 461 D HN 0.131 nan 8.370 nan 0.000 0.435 462 Q N 0.382 120.101 119.800 -0.136 0.000 2.310 462 Q HA 0.337 4.676 4.340 -0.001 0.000 0.270 462 Q C -1.375 174.465 176.000 -0.266 0.000 1.025 462 Q CA -0.510 55.192 55.803 -0.168 0.000 0.772 462 Q CB 1.396 30.016 28.738 -0.198 0.000 1.253 462 Q HN 0.181 nan 8.270 nan 0.000 0.450 463 S N 4.622 120.204 115.700 -0.196 0.000 2.505 463 S HA 0.362 4.831 4.470 -0.001 0.000 0.276 463 S C 0.227 174.552 174.600 -0.459 0.000 1.274 463 S CA -0.134 57.938 58.200 -0.213 0.000 1.053 463 S CB 0.340 63.505 63.200 -0.058 0.000 0.919 463 S HN 0.786 nan 8.310 nan 0.000 0.490 464 M N 2.416 121.653 119.600 -0.605 0.000 2.705 464 M HA 0.219 4.698 4.480 -0.001 0.000 0.387 464 M C 0.920 176.951 176.300 -0.448 0.000 1.204 464 M CA -0.339 54.152 55.300 -1.348 0.000 0.905 464 M CB 0.588 32.335 32.600 -1.422 0.000 1.394 464 M HN 0.727 nan 8.290 nan 0.000 0.515 465 G N 0.839 109.624 108.800 -0.024 0.000 2.225 465 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.245 465 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.245 465 G C 0.536 175.650 174.900 0.357 0.000 1.249 465 G CA 0.245 45.463 45.100 0.196 0.000 0.919 465 G HN 0.702 nan 8.290 nan 0.000 0.486 466 N N 0.125 119.050 118.700 0.376 0.000 2.708 466 N HA -0.148 4.592 4.740 -0.001 0.000 0.251 466 N C 0.135 175.994 175.510 0.582 0.000 1.123 466 N CA 1.003 54.327 53.050 0.456 0.000 0.739 466 N CB -0.884 37.813 38.487 0.351 0.000 1.113 466 N HN 0.593 nan 8.380 nan 0.000 0.561 467 W N 0.714 122.143 121.300 0.216 0.000 2.034 467 W HA 0.354 5.013 4.660 -0.001 0.000 0.357 467 W C 1.015 177.630 176.519 0.159 0.000 1.326 467 W CA 0.100 57.520 57.345 0.124 0.000 1.318 467 W CB 0.155 29.601 29.460 -0.023 0.000 1.193 467 W HN 0.118 nan 8.180 nan 0.000 0.620 468 Q N 0.440 120.360 119.800 0.201 0.000 2.484 468 Q HA 0.659 4.999 4.340 -0.001 0.000 0.285 468 Q C -1.271 174.770 176.000 0.069 0.000 1.097 468 Q CA -1.046 54.691 55.803 -0.109 0.000 0.802 468 Q CB 2.566 30.902 28.738 -0.670 0.000 1.444 468 Q HN 0.255 nan 8.270 nan 0.000 0.429 469 I N 1.231 121.827 120.570 0.044 0.000 2.389 469 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 469 I C -0.751 175.411 176.117 0.075 0.000 0.999 469 I CA -0.639 60.737 61.300 0.127 0.000 1.129 469 I CB 1.477 39.618 38.000 0.236 0.000 1.288 469 I HN 0.283 nan 8.210 nan 0.000 0.444 470 K N 5.523 125.953 120.400 0.051 0.000 2.307 470 K HA 0.532 4.851 4.320 -0.001 0.000 0.263 470 K C -0.656 176.017 176.600 0.122 0.000 0.973 470 K CA -0.914 55.411 56.287 0.063 0.000 0.846 470 K CB 2.051 34.550 32.500 -0.001 0.000 1.100 470 K HN 0.288 nan 8.250 nan 0.000 0.438 471 R N 2.658 123.285 120.500 0.211 0.000 2.360 471 R HA 0.144 4.483 4.340 -0.001 0.000 0.318 471 R C -1.362 175.032 176.300 0.156 0.000 0.950 471 R CA -0.567 55.666 56.100 0.222 0.000 0.837 471 R CB 1.020 31.601 30.300 0.469 0.000 1.165 471 R HN 0.365 nan 8.270 nan 0.000 0.458 472 Q N 3.514 123.371 119.800 0.094 0.000 2.381 472 Q HA 0.415 4.754 4.340 -0.001 0.000 0.263 472 Q C -1.360 174.673 176.000 0.056 0.000 1.030 472 Q CA -0.391 55.453 55.803 0.069 0.000 0.772 472 Q CB 0.976 29.740 28.738 0.044 0.000 1.232 472 Q HN 0.544 nan 8.270 nan 0.000 0.476 473 N N 3.591 122.327 118.700 0.061 0.000 2.462 473 N HA 0.396 5.136 4.740 -0.001 0.000 0.242 473 N C 0.511 176.039 175.510 0.031 0.000 1.010 473 N CA 0.744 53.822 53.050 0.046 0.000 0.939 473 N CB 1.355 39.875 38.487 0.055 0.000 1.127 473 N HN 0.885 nan 8.380 nan 0.000 0.509 474 G N 3.250 112.062 108.800 0.021 0.000 2.685 474 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.329 474 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.329 474 G C 0.301 175.211 174.900 0.017 0.000 1.271 474 G CA 0.588 45.698 45.100 0.015 0.000 1.003 474 G HN 0.559 nan 8.290 nan 0.000 0.549 475 D N 2.007 122.416 120.400 0.016 0.000 2.349 475 D HA 0.181 4.820 4.640 -0.001 0.000 0.214 475 D C 0.479 176.790 176.300 0.019 0.000 1.063 475 D CA 0.313 54.322 54.000 0.016 0.000 0.847 475 D CB -0.098 40.709 40.800 0.012 0.000 0.933 475 D HN 0.369 nan 8.370 nan 0.000 0.513 476 D N 1.832 122.246 120.400 0.022 0.000 2.346 476 D HA 0.080 4.719 4.640 -0.001 0.000 0.236 476 D C -2.096 174.222 176.300 0.030 0.000 1.259 476 D CA -0.750 53.264 54.000 0.024 0.000 0.898 476 D CB -0.073 40.743 40.800 0.028 0.000 1.178 476 D HN -0.019 nan 8.370 nan 0.000 0.457 477 P HA 0.094 nan 4.420 nan 0.000 0.271 477 P C -0.213 177.119 177.300 0.053 0.000 1.218 477 P CA -0.626 62.496 63.100 0.036 0.000 0.780 477 P CB 0.473 32.191 31.700 0.031 0.000 0.901 478 L N 3.238 124.498 121.223 0.061 0.000 2.485 478 L HA 0.116 4.456 4.340 -0.001 0.000 0.275 478 L C -0.890 176.046 176.870 0.110 0.000 1.207 478 L CA 0.566 55.456 54.840 0.082 0.000 0.855 478 L CB -0.381 41.721 42.059 0.072 0.000 1.114 478 L HN 0.115 nan 8.230 nan 0.000 0.485 479 L N 4.483 125.798 121.223 0.155 0.000 2.322 479 L HA 0.602 4.941 4.340 -0.001 0.000 0.281 479 L C -0.026 176.997 176.870 0.256 0.000 1.014 479 L CA -0.021 54.953 54.840 0.224 0.000 0.815 479 L CB 1.814 44.035 42.059 0.270 0.000 1.247 479 L HN 0.622 nan 8.230 nan 0.000 0.421 480 T N 2.102 116.812 114.554 0.261 0.000 2.848 480 T HA 0.445 4.795 4.350 -0.001 0.000 0.285 480 T C -1.354 173.354 174.700 0.014 0.000 0.995 480 T CA -0.411 61.732 62.100 0.071 0.000 0.970 480 T CB 1.069 69.911 68.868 -0.044 0.000 0.976 480 T HN 0.333 nan 8.240 nan 0.000 0.441 481 Y N 1.817 121.847 120.300 -0.451 0.000 2.409 481 Y HA 0.667 5.216 4.550 -0.002 0.000 0.339 481 Y C -1.921 173.619 175.900 -0.599 0.000 1.033 481 Y CA -1.463 56.152 58.100 -0.809 0.000 1.094 481 Y CB 1.142 38.822 38.460 -1.300 0.000 1.210 481 Y HN 0.688 nan 8.280 nan 0.000 0.456 482 W N 6.114 126.609 121.300 -1.341 0.000 2.656 482 W HA 0.504 5.164 4.660 -0.000 0.000 0.327 482 W C -1.390 174.538 176.519 -0.985 0.000 1.041 482 W CA -0.826 56.084 57.345 -0.725 0.000 1.229 482 W CB 1.003 30.247 29.460 -0.361 0.000 1.397 482 W HN 0.362 nan 8.180 nan 0.000 0.479 483 F N 3.645 123.469 119.950 -0.209 0.000 2.444 483 F HA 0.272 4.798 4.527 -0.002 0.000 0.331 483 F C -1.253 174.529 175.800 -0.029 0.000 1.167 483 F CA -1.470 56.455 58.000 -0.125 0.000 1.262 483 F CB -0.161 38.793 39.000 -0.077 0.000 1.196 483 F HN -0.009 nan 8.300 nan 0.000 0.583 484 P HA -0.001 nan 4.420 nan 0.000 0.269 484 P C -2.109 175.325 177.300 0.223 0.000 1.217 484 P CA -0.595 62.617 63.100 0.186 0.000 0.783 484 P CB 0.147 31.999 31.700 0.253 0.000 0.898 485 P HA -0.143 nan 4.420 nan 0.000 0.216 485 P C -0.082 177.314 177.300 0.160 0.000 1.150 485 P CA 1.923 65.110 63.100 0.145 0.000 0.843 485 P CB 0.182 31.938 31.700 0.093 0.000 0.787 486 K N -0.654 119.848 120.400 0.171 0.000 2.502 486 K HA 0.425 4.744 4.320 -0.001 0.000 0.254 486 K C -1.343 175.391 176.600 0.223 0.000 0.947 486 K CA -0.580 55.795 56.287 0.147 0.000 0.834 486 K CB 1.663 34.217 32.500 0.090 0.000 1.112 486 K HN -0.090 nan 8.250 nan 0.000 0.427 487 F N 0.673 120.623 119.950 0.001 0.000 2.615 487 F HA 0.327 4.854 4.527 -0.001 0.000 0.312 487 F C -1.171 174.549 175.800 -0.133 0.000 1.119 487 F CA -0.258 57.728 58.000 -0.023 0.000 0.979 487 F CB 2.181 41.206 39.000 0.042 0.000 1.266 487 F HN 0.251 nan 8.300 nan 0.000 0.444 488 T N 6.412 120.472 114.554 -0.823 0.000 2.841 488 T HA 0.492 4.841 4.350 -0.001 0.000 0.285 488 T C -1.646 172.629 174.700 -0.709 0.000 0.991 488 T CA -0.422 61.336 62.100 -0.570 0.000 0.966 488 T CB 1.505 70.164 68.868 -0.349 0.000 0.962 488 T HN 0.531 nan 8.240 nan 0.000 0.438 489 L N 4.300 125.277 121.223 -0.410 0.000 2.276 489 L HA 0.499 4.838 4.340 -0.001 0.000 0.286 489 L C 0.065 176.824 176.870 -0.185 0.000 1.024 489 L CA -0.328 54.365 54.840 -0.244 0.000 0.826 489 L CB 0.251 42.242 42.059 -0.112 0.000 1.211 489 L HN 0.460 nan 8.230 nan 0.000 0.422 490 K N 3.423 123.728 120.400 -0.159 0.000 2.276 490 K HA 0.478 4.797 4.320 -0.001 0.000 0.259 490 K C 0.183 176.736 176.600 -0.079 0.000 1.001 490 K CA -0.098 56.121 56.287 -0.113 0.000 0.927 490 K CB 0.522 32.963 32.500 -0.098 0.000 0.969 490 K HN 0.794 nan 8.250 nan 0.000 0.490 491 A N 1.078 123.860 122.820 -0.063 0.000 2.567 491 A HA 0.262 4.582 4.320 -0.001 0.000 0.240 491 A C 1.278 178.840 177.584 -0.037 0.000 1.053 491 A CA 0.883 52.894 52.037 -0.045 0.000 0.755 491 A CB -0.958 18.021 19.000 -0.036 0.000 0.978 491 A HN 0.932 nan 8.150 nan 0.000 0.507 492 G N 1.095 109.877 108.800 -0.030 0.000 2.189 492 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.267 492 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.267 492 G C 0.241 175.127 174.900 -0.022 0.000 0.975 492 G CA 0.751 45.837 45.100 -0.023 0.000 0.644 492 G HN 0.919 nan 8.290 nan 0.000 0.537 493 Q N -0.407 119.377 119.800 -0.027 0.000 2.193 493 Q HA 0.716 5.056 4.340 -0.001 0.000 0.246 493 Q C 0.242 176.237 176.000 -0.008 0.000 0.959 493 Q CA -0.667 55.124 55.803 -0.019 0.000 0.904 493 Q CB 1.981 30.702 28.738 -0.027 0.000 1.238 493 Q HN 0.293 nan 8.270 nan 0.000 0.469 494 V N 0.551 120.468 119.914 0.005 0.000 2.581 494 V HA 0.545 4.664 4.120 -0.001 0.000 0.303 494 V C -0.512 175.615 176.094 0.054 0.000 1.041 494 V CA -0.843 61.465 62.300 0.014 0.000 0.907 494 V CB 2.057 33.874 31.823 -0.009 0.000 0.994 494 V HN 0.514 nan 8.190 nan 0.000 0.442 495 V N 3.764 123.723 119.914 0.076 0.000 2.531 495 V HA 0.651 4.770 4.120 -0.001 0.000 0.301 495 V C -0.193 175.916 176.094 0.024 0.000 1.034 495 V CA 0.144 62.525 62.300 0.134 0.000 0.865 495 V CB 2.318 34.322 31.823 0.301 0.000 0.995 495 V HN 0.999 nan 8.190 nan 0.000 0.424 496 T N 8.075 122.610 114.554 -0.032 0.000 2.797 496 T HA 0.650 4.999 4.350 -0.001 0.000 0.279 496 T C -0.570 173.984 174.700 -0.242 0.000 0.991 496 T CA -0.030 61.921 62.100 -0.248 0.000 0.979 496 T CB 1.067 69.673 68.868 -0.437 0.000 0.943 496 T HN 0.497 nan 8.240 nan 0.000 0.444 497 I N 3.170 123.572 120.570 -0.280 0.000 2.354 497 I HA 0.378 4.547 4.170 -0.001 0.000 0.286 497 I C -0.759 175.412 176.117 0.090 0.000 1.007 497 I CA -0.510 60.697 61.300 -0.156 0.000 1.167 497 I CB 0.805 38.597 38.000 -0.347 0.000 1.320 497 I HN 0.586 nan 8.210 nan 0.000 0.458 498 W N 5.151 126.609 121.300 0.264 0.000 2.438 498 W HA 0.753 5.413 4.660 -0.000 0.000 0.324 498 W C 0.288 177.000 176.519 0.321 0.000 1.119 498 W CA -0.646 56.910 57.345 0.352 0.000 1.221 498 W CB 1.146 30.743 29.460 0.228 0.000 1.253 498 W HN 0.517 nan 8.180 nan 0.000 0.555 499 A N 1.765 124.905 122.820 0.533 0.000 2.322 499 A HA 0.578 4.898 4.320 -0.001 0.000 0.269 499 A C 1.270 178.981 177.584 0.212 0.000 1.094 499 A CA 0.138 52.304 52.037 0.215 0.000 0.807 499 A CB 0.688 19.735 19.000 0.078 0.000 1.047 499 A HN 0.966 nan 8.150 nan 0.000 0.487 500 A N 1.889 124.753 122.820 0.073 0.000 1.948 500 A HA -0.009 4.310 4.320 -0.001 0.000 0.220 500 A C 2.206 179.821 177.584 0.051 0.000 1.177 500 A CA 2.407 54.476 52.037 0.053 0.000 0.636 500 A CB -1.282 17.703 19.000 -0.025 0.000 0.815 500 A HN 1.528 nan 8.150 nan 0.000 0.449 501 G N -0.336 108.489 108.800 0.041 0.000 2.475 501 G HA2 0.133 4.092 3.960 -0.001 0.000 0.220 501 G HA3 0.133 4.092 3.960 -0.001 0.000 0.220 501 G C 0.899 175.851 174.900 0.086 0.000 1.125 501 G CA 1.098 46.227 45.100 0.048 0.000 0.755 501 G HN 0.948 nan 8.290 nan 0.000 0.565 502 A N -0.416 122.498 122.820 0.156 0.000 2.346 502 A HA 0.569 4.888 4.320 -0.001 0.000 0.252 502 A C 1.304 178.909 177.584 0.035 0.000 1.089 502 A CA 0.332 52.469 52.037 0.167 0.000 0.797 502 A CB 0.547 19.782 19.000 0.392 0.000 1.047 502 A HN 0.636 nan 8.150 nan 0.000 0.494 503 G N -0.202 108.580 108.800 -0.030 0.000 3.782 503 G HA2 0.500 4.460 3.960 -0.001 0.000 0.288 503 G HA3 0.500 4.460 3.960 -0.001 0.000 0.288 503 G C 0.361 175.123 174.900 -0.231 0.000 1.300 503 G CA 0.665 45.708 45.100 -0.095 0.000 1.261 503 G HN 1.110 nan 8.290 nan 0.000 0.591 504 A N -0.083 122.506 122.820 -0.386 0.000 2.239 504 A HA 0.891 5.211 4.320 -0.001 0.000 0.303 504 A C 0.155 177.514 177.584 -0.375 0.000 1.114 504 A CA -0.320 51.310 52.037 -0.678 0.000 0.871 504 A CB 1.061 19.017 19.000 -1.739 0.000 1.201 504 A HN 0.202 nan 8.150 nan 0.000 0.506 505 T N 0.460 114.801 114.554 -0.355 0.000 2.861 505 T HA 0.329 4.679 4.350 -0.001 0.000 0.287 505 T C -0.621 174.069 174.700 -0.018 0.000 1.003 505 T CA -0.265 61.762 62.100 -0.121 0.000 0.977 505 T CB 0.796 69.610 68.868 -0.089 0.000 0.996 505 T HN 0.637 nan 8.240 nan 0.000 0.448 506 H N 2.097 121.159 119.070 -0.013 0.000 2.899 506 H HA 0.332 4.888 4.556 -0.001 0.000 0.303 506 H C -0.541 174.826 175.328 0.066 0.000 1.042 506 H CA 0.549 56.634 56.048 0.062 0.000 1.479 506 H CB 0.491 30.299 29.762 0.077 0.000 1.493 506 H HN 0.576 nan 8.280 nan 0.000 0.534 507 S N 7.446 123.045 115.700 -0.167 0.000 2.413 507 S HA 0.261 4.731 4.470 -0.001 0.000 0.170 507 S C -2.937 171.611 174.600 -0.088 0.000 1.294 507 S CA -1.086 57.066 58.200 -0.080 0.000 1.201 507 S CB 0.463 63.660 63.200 -0.005 0.000 1.328 507 S HN 0.504 nan 8.310 nan 0.000 0.418 508 P HA 0.219 nan 4.420 nan 0.000 0.269 508 P C -1.865 175.464 177.300 0.047 0.000 1.215 508 P CA -0.956 62.157 63.100 0.022 0.000 0.780 508 P CB 0.248 32.001 31.700 0.089 0.000 0.898 509 P HA 0.001 nan 4.420 nan 0.000 0.261 509 P C 0.712 178.146 177.300 0.223 0.000 1.268 509 P CA 0.549 63.755 63.100 0.178 0.000 0.833 509 P CB -0.018 31.649 31.700 -0.056 0.000 1.231 510 T N -3.507 111.121 114.554 0.124 0.000 3.035 510 T HA 0.069 4.419 4.350 -0.001 0.000 0.259 510 T C 0.031 174.819 174.700 0.147 0.000 1.078 510 T CA 0.288 62.460 62.100 0.119 0.000 1.132 510 T CB -0.335 68.578 68.868 0.076 0.000 0.900 510 T HN -0.037 nan 8.240 nan 0.000 0.480 511 D N 0.664 121.146 120.400 0.137 0.000 2.686 511 D HA 0.569 5.208 4.640 -0.001 0.000 0.249 511 D C -1.302 175.054 176.300 0.093 0.000 1.260 511 D CA -0.383 53.754 54.000 0.228 0.000 0.910 511 D CB 1.860 42.824 40.800 0.273 0.000 1.323 511 D HN 0.242 nan 8.370 nan 0.000 0.561 512 L N 1.871 123.202 121.223 0.180 0.000 2.333 512 L HA 0.622 4.961 4.340 -0.001 0.000 0.280 512 L C -0.622 176.500 176.870 0.420 0.000 1.004 512 L CA -1.241 53.697 54.840 0.164 0.000 0.820 512 L CB 1.720 43.822 42.059 0.070 0.000 1.247 512 L HN 0.095 nan 8.230 nan 0.000 0.416 513 V N 1.437 121.752 119.914 0.668 0.000 2.439 513 V HA 0.203 4.322 4.120 -0.001 0.000 0.282 513 V C -0.616 175.722 176.094 0.406 0.000 1.039 513 V CA -0.431 62.156 62.300 0.477 0.000 0.913 513 V CB 1.593 33.621 31.823 0.341 0.000 0.983 513 V HN 0.672 nan 8.190 nan 0.000 0.460 514 W N 7.000 128.383 121.300 0.138 0.000 2.422 514 W HA 0.342 5.000 4.660 -0.002 0.000 0.349 514 W C 1.368 177.905 176.519 0.029 0.000 1.062 514 W CA -1.857 55.538 57.345 0.083 0.000 1.497 514 W CB 0.282 29.697 29.460 -0.075 0.000 1.407 514 W HN 0.874 nan 8.180 nan 0.000 0.393 515 K N 4.186 124.768 120.400 0.304 0.000 1.974 515 K HA -0.297 4.022 4.320 -0.001 0.000 0.232 515 K C 1.755 178.329 176.600 -0.044 0.000 1.027 515 K CA 2.143 58.490 56.287 0.100 0.000 1.049 515 K CB -1.149 31.403 32.500 0.087 0.000 0.732 515 K HN 0.283 nan 8.250 nan 0.000 0.452 516 A N 0.787 123.563 122.820 -0.073 0.000 2.032 516 A HA -0.191 4.129 4.320 -0.001 0.000 0.221 516 A C 1.423 178.781 177.584 -0.376 0.000 1.165 516 A CA 1.619 53.550 52.037 -0.177 0.000 0.645 516 A CB -0.489 18.447 19.000 -0.107 0.000 0.807 516 A HN 0.623 nan 8.150 nan 0.000 0.453 517 Q N -0.149 119.204 119.800 -0.745 0.000 2.322 517 Q HA 0.345 4.684 4.340 -0.001 0.000 0.256 517 Q C 0.376 176.015 176.000 -0.601 0.000 0.960 517 Q CA 0.017 55.240 55.803 -0.966 0.000 0.934 517 Q CB 0.834 28.253 28.738 -2.199 0.000 1.200 517 Q HN 0.417 nan 8.270 nan 0.000 0.435 518 N N 2.197 120.668 118.700 -0.381 0.000 2.396 518 N HA -0.036 4.703 4.740 -0.001 0.000 0.180 518 N C -0.569 174.846 175.510 -0.158 0.000 1.028 518 N CA 1.005 53.930 53.050 -0.209 0.000 0.893 518 N CB 0.483 38.886 38.487 -0.140 0.000 0.967 518 N HN 0.553 nan 8.380 nan 0.000 0.440 519 T N -2.796 111.621 114.554 -0.228 0.000 2.830 519 T HA 0.202 4.551 4.350 -0.001 0.000 0.322 519 T C -1.081 173.550 174.700 -0.115 0.000 1.501 519 T CA -0.668 61.377 62.100 -0.092 0.000 1.036 519 T CB -0.366 68.490 68.868 -0.020 0.000 1.379 519 T HN 0.171 nan 8.240 nan 0.000 0.493 520 W N 2.451 123.756 121.300 0.009 0.000 3.003 520 W HA 0.471 5.131 4.660 -0.001 0.000 0.257 520 W C 1.542 178.068 176.519 0.012 0.000 1.308 520 W CA 0.945 58.325 57.345 0.058 0.000 1.529 520 W CB 0.135 29.623 29.460 0.045 0.000 1.115 520 W HN 1.286 nan 8.180 nan 0.000 0.659 524 N N -0.280 118.419 118.700 -0.001 0.000 2.467 524 N HA 0.104 4.844 4.740 -0.001 0.000 0.184 524 N C 0.332 175.839 175.510 -0.006 0.000 1.106 524 N CA 1.067 54.114 53.050 -0.004 0.000 0.892 524 N CB 0.909 39.395 38.487 -0.002 0.000 0.969 524 N HN 0.433 nan 8.380 nan 0.000 0.454 525 S N 0.852 116.551 115.700 -0.003 0.000 2.680 525 S HA 0.405 4.874 4.470 -0.001 0.000 0.262 525 S C -1.897 172.703 174.600 -0.001 0.000 1.138 525 S CA -0.686 57.511 58.200 -0.004 0.000 1.072 525 S CB 0.119 63.319 63.200 -0.000 0.000 1.097 525 S HN -0.090 nan 8.310 nan 0.000 0.468 526 L N 4.940 126.157 121.223 -0.010 0.000 2.372 526 L HA 0.586 4.925 4.340 -0.001 0.000 0.273 526 L C 0.135 176.993 176.870 -0.020 0.000 0.989 526 L CA -0.378 54.457 54.840 -0.009 0.000 0.841 526 L CB 1.288 43.332 42.059 -0.024 0.000 1.225 526 L HN 0.699 nan 8.230 nan 0.000 0.414 527 R N 1.741 122.237 120.500 -0.006 0.000 2.343 527 R HA 0.644 4.983 4.340 -0.001 0.000 0.320 527 R C -0.899 175.391 176.300 -0.017 0.000 0.956 527 R CA -0.195 55.896 56.100 -0.016 0.000 0.836 527 R CB 1.290 31.588 30.300 -0.005 0.000 1.151 527 R HN 0.611 nan 8.270 nan 0.000 0.450 528 T N 2.915 117.437 114.554 -0.054 0.000 2.786 528 T HA 0.596 4.945 4.350 -0.001 0.000 0.283 528 T C -0.990 173.674 174.700 -0.059 0.000 0.992 528 T CA -0.515 61.537 62.100 -0.081 0.000 0.954 528 T CB 1.571 70.321 68.868 -0.198 0.000 0.934 528 T HN 0.669 nan 8.240 nan 0.000 0.440 529 A N 3.055 125.858 122.820 -0.027 0.000 2.374 529 A HA 0.851 5.170 4.320 -0.001 0.000 0.317 529 A C -1.177 176.409 177.584 0.004 0.000 1.094 529 A CA -0.757 51.270 52.037 -0.018 0.000 0.765 529 A CB 1.210 20.200 19.000 -0.018 0.000 1.268 529 A HN 0.701 nan 8.150 nan 0.000 0.438 530 L N 3.234 124.469 121.223 0.020 0.000 2.296 530 L HA 0.633 4.972 4.340 -0.001 0.000 0.286 530 L C -1.071 175.799 176.870 0.000 0.000 1.023 530 L CA -0.355 54.534 54.840 0.081 0.000 0.812 530 L CB 0.970 43.116 42.059 0.144 0.000 1.223 530 L HN 0.521 nan 8.230 nan 0.000 0.421 531 I N 4.550 125.100 120.570 -0.035 0.000 2.433 531 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 531 I C -0.044 175.812 176.117 -0.435 0.000 1.001 531 I CA -0.730 60.452 61.300 -0.197 0.000 1.119 531 I CB 1.292 39.185 38.000 -0.178 0.000 1.289 531 I HN 0.718 nan 8.210 nan 0.000 0.438 532 N N 3.207 121.439 118.700 -0.781 0.000 2.364 532 N HA 0.066 4.806 4.740 -0.001 0.000 0.264 532 N C 0.905 175.900 175.510 -0.858 0.000 1.263 532 N CA -0.201 51.892 53.050 -1.596 0.000 0.959 532 N CB 0.192 37.744 38.487 -1.558 0.000 1.204 532 N HN 0.531 nan 8.380 nan 0.000 0.550 533 S N -2.694 112.558 115.700 -0.746 0.000 2.469 533 S HA -0.156 4.314 4.470 -0.001 0.000 0.238 533 S C 1.296 175.848 174.600 -0.080 0.000 0.998 533 S CA 1.149 59.269 58.200 -0.133 0.000 0.957 533 S CB -1.260 62.018 63.200 0.129 0.000 0.764 533 S HN 0.879 nan 8.310 nan 0.000 0.514 534 T N -2.653 111.807 114.554 -0.158 0.000 3.145 534 T HA 0.519 4.869 4.350 -0.001 0.000 0.255 534 T C 1.338 175.980 174.700 -0.096 0.000 1.039 534 T CA 0.513 62.560 62.100 -0.087 0.000 0.928 534 T CB -0.352 68.468 68.868 -0.080 0.000 1.029 534 T HN 1.150 nan 8.240 nan 0.000 0.554 535 G N 1.082 109.803 108.800 -0.132 0.000 2.148 535 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 535 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 535 G C -0.231 174.592 174.900 -0.128 0.000 0.981 535 G CA 0.258 45.291 45.100 -0.110 0.000 0.670 535 G HN 0.820 nan 8.290 nan 0.000 0.528 536 E N 0.540 120.634 120.200 -0.177 0.000 2.227 536 E HA 0.453 4.802 4.350 -0.001 0.000 0.282 536 E C 0.278 176.772 176.600 -0.177 0.000 1.015 536 E CA -0.644 55.664 56.400 -0.154 0.000 0.823 536 E CB 0.449 30.055 29.700 -0.156 0.000 1.081 536 E HN 0.367 nan 8.360 nan 0.000 0.396 537 E N 3.746 123.874 120.200 -0.120 0.000 2.217 537 E HA 0.035 4.384 4.350 -0.001 0.000 0.279 537 E C 0.530 177.072 176.600 -0.096 0.000 1.068 537 E CA -0.233 56.105 56.400 -0.102 0.000 0.882 537 E CB 0.812 30.474 29.700 -0.065 0.000 1.039 537 E HN 0.497 nan 8.360 nan 0.000 0.418 538 V N 1.551 121.404 119.914 -0.102 0.000 3.661 538 V HA 0.591 4.710 4.120 -0.001 0.000 0.271 538 V C 0.323 176.410 176.094 -0.011 0.000 1.315 538 V CA 0.480 62.742 62.300 -0.064 0.000 1.072 538 V CB -0.046 31.727 31.823 -0.084 0.000 0.830 538 V HN 0.570 nan 8.190 nan 0.000 0.443 539 A N 1.050 123.866 122.820 -0.006 0.000 2.597 539 A HA 0.900 5.220 4.320 -0.001 0.000 0.292 539 A C -1.027 176.552 177.584 -0.008 0.000 1.057 539 A CA -0.131 51.908 52.037 0.004 0.000 0.674 539 A CB 1.834 20.850 19.000 0.028 0.000 1.278 539 A HN 1.305 nan 8.150 nan 0.000 0.416 540 M N 0.031 119.622 119.600 -0.016 0.000 2.603 540 M HA 0.856 5.336 4.480 -0.001 0.000 0.275 540 M C -1.036 175.243 176.300 -0.035 0.000 1.226 540 M CA -0.297 54.987 55.300 -0.027 0.000 0.870 540 M CB 1.882 34.466 32.600 -0.026 0.000 1.716 540 M HN 0.803 nan 8.290 nan 0.000 0.482 541 R N 1.520 121.989 120.500 -0.050 0.000 2.533 541 R HA 0.648 4.988 4.340 -0.001 0.000 0.288 541 R C -1.905 174.359 176.300 -0.060 0.000 1.039 541 R CA -0.596 55.470 56.100 -0.056 0.000 0.909 541 R CB 1.745 32.002 30.300 -0.073 0.000 1.195 541 R HN 0.923 nan 8.270 nan 0.000 0.438 542 K N 4.888 125.260 120.400 -0.046 0.000 2.345 542 K HA 0.375 4.694 4.320 -0.001 0.000 0.255 542 K C -1.477 175.099 176.600 -0.040 0.000 0.934 542 K CA -0.776 55.486 56.287 -0.041 0.000 0.801 542 K CB 1.163 33.646 32.500 -0.028 0.000 1.137 542 K HN 0.318 nan 8.250 nan 0.000 0.424 543 L N 4.353 125.550 121.223 -0.044 0.000 2.296 543 L HA 0.466 4.805 4.340 -0.001 0.000 0.286 543 L C -0.883 175.970 176.870 -0.028 0.000 1.023 543 L CA -0.610 54.206 54.840 -0.040 0.000 0.812 543 L CB 1.722 43.750 42.059 -0.053 0.000 1.223 543 L HN 0.341 nan 8.230 nan 0.000 0.421 544 V N 2.333 122.234 119.914 -0.022 0.000 2.789 544 V HA 0.943 5.062 4.120 -0.001 0.000 0.311 544 V C 0.154 176.239 176.094 -0.014 0.000 1.073 544 V CA -0.788 61.502 62.300 -0.016 0.000 0.921 544 V CB 1.724 33.539 31.823 -0.013 0.000 1.009 544 V HN 0.753 nan 8.190 nan 0.000 0.426 545 R N 0.846 121.340 120.500 -0.011 0.000 2.803 545 R HA 0.743 5.082 4.340 -0.001 0.000 0.276 545 R C 0.319 176.616 176.300 -0.006 0.000 0.978 545 R CA -0.187 55.908 56.100 -0.009 0.000 0.939 545 R CB 1.202 31.497 30.300 -0.009 0.000 1.179 545 R HN 1.425 nan 8.270 nan 0.000 0.472 546 S N -0.731 114.966 115.700 -0.005 0.000 3.572 546 S HA -0.122 4.348 4.470 -0.001 0.000 0.394 546 S C -0.081 174.517 174.600 -0.004 0.000 0.923 546 S CA 0.540 58.738 58.200 -0.004 0.000 1.291 546 S CB -2.081 61.117 63.200 -0.003 0.000 0.914 546 S HN 1.069 nan 8.310 nan 0.000 0.545 547 V N 1.572 121.483 119.914 -0.004 0.000 2.427 547 V HA 0.512 4.631 4.120 -0.001 0.000 0.286 547 V C 0.755 176.847 176.094 -0.004 0.000 1.034 547 V CA -0.428 61.869 62.300 -0.004 0.000 0.893 547 V CB 1.946 33.766 31.823 -0.005 0.000 0.982 547 V HN 0.542 nan 8.190 nan 0.000 0.452 548 T N 4.567 119.120 114.554 -0.003 0.000 2.758 548 T HA 0.569 4.918 4.350 -0.001 0.000 0.285 548 T C -0.302 174.397 174.700 -0.003 0.000 0.981 548 T CA -0.278 61.821 62.100 -0.003 0.000 0.965 548 T CB 1.385 70.252 68.868 -0.002 0.000 0.927 548 T HN 0.371 nan 8.240 nan 0.000 0.448 549 V N 4.477 124.389 119.914 -0.003 0.000 2.581 549 V HA 0.739 4.858 4.120 -0.001 0.000 0.303 549 V C -0.010 176.083 176.094 -0.002 0.000 1.041 549 V CA -0.757 61.541 62.300 -0.003 0.000 0.907 549 V CB 1.774 33.595 31.823 -0.003 0.000 0.994 549 V HN 0.800 nan 8.190 nan 0.000 0.442 550 V N 1.563 121.476 119.914 -0.002 0.000 2.962 550 V HA 0.776 4.895 4.120 -0.001 0.000 0.313 550 V C -0.851 175.242 176.094 -0.002 0.000 1.099 550 V CA -0.737 61.562 62.300 -0.002 0.000 0.971 550 V CB 2.238 34.060 31.823 -0.002 0.000 1.028 550 V HN 0.877 nan 8.190 nan 0.000 0.430 551 E N 1.719 121.918 120.200 -0.002 0.000 2.246 551 E HA 0.578 4.928 4.350 -0.001 0.000 0.266 551 E C -1.567 175.032 176.600 -0.002 0.000 0.880 551 E CA -0.679 55.720 56.400 -0.002 0.000 0.762 551 E CB 2.197 31.896 29.700 -0.002 0.000 1.180 551 E HN 0.869 nan 8.360 nan 0.000 0.416 552 D N 0.000 120.399 120.400 -0.002 0.000 6.856 552 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 552 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 552 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683