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_B 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 0.000 174.595 174.600 -0.008 0.000 1.055 435 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 435 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 436 T N 1.388 115.933 114.554 -0.014 0.000 2.918 436 T HA 0.417 4.767 4.350 -0.001 0.000 0.302 436 T C 1.157 175.872 174.700 0.025 0.000 1.045 436 T CA 0.456 62.556 62.100 -0.000 0.000 1.114 436 T CB 0.880 69.737 68.868 -0.017 0.000 0.965 436 T HN 0.277 nan 8.240 nan 0.000 0.540 437 S N 2.596 118.329 115.700 0.054 0.000 2.527 437 S HA 0.207 4.677 4.470 -0.001 0.000 0.222 437 S C 1.564 176.195 174.600 0.052 0.000 0.985 437 S CA 0.591 58.822 58.200 0.052 0.000 0.921 437 S CB -0.457 62.783 63.200 0.066 0.000 0.772 437 S HN 1.243 nan 8.310 nan 0.000 0.529 438 G N 2.069 110.907 108.800 0.063 0.000 2.356 438 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.296 438 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.296 438 G C 0.747 175.683 174.900 0.060 0.000 1.022 438 G CA 0.577 45.711 45.100 0.058 0.000 0.961 438 G HN 0.485 nan 8.290 nan 0.000 0.510 439 R N -1.487 119.061 120.500 0.079 0.000 2.153 439 R HA 0.160 4.500 4.340 -0.001 0.000 0.218 439 R C 1.004 177.328 176.300 0.040 0.000 1.072 439 R CA 1.028 57.157 56.100 0.047 0.000 0.990 439 R CB 0.288 30.607 30.300 0.032 0.000 0.889 439 R HN 0.384 nan 8.270 nan 0.000 0.452 440 V N 0.640 120.600 119.914 0.076 0.000 2.547 440 V HA 0.617 4.737 4.120 -0.001 0.000 0.299 440 V C -0.186 175.948 176.094 0.066 0.000 1.040 440 V CA -0.861 61.478 62.300 0.064 0.000 0.913 440 V CB 1.604 33.477 31.823 0.084 0.000 0.992 440 V HN 0.193 nan 8.190 nan 0.000 0.449 441 A N 3.226 126.070 122.820 0.039 0.000 2.423 441 A HA 0.825 5.145 4.320 -0.001 0.000 0.304 441 A C -0.871 176.723 177.584 0.016 0.000 1.104 441 A CA -0.618 51.435 52.037 0.026 0.000 0.757 441 A CB 1.918 20.925 19.000 0.011 0.000 1.313 441 A HN 0.629 nan 8.150 nan 0.000 0.423 442 V N 2.244 122.158 119.914 0.000 0.000 2.356 442 V HA 0.098 4.218 4.120 -0.001 0.000 0.258 442 V C 1.272 177.343 176.094 -0.037 0.000 1.065 442 V CA 0.529 62.812 62.300 -0.028 0.000 0.935 442 V CB 0.144 31.935 31.823 -0.052 0.000 1.061 442 V HN 1.158 nan 8.190 nan 0.000 0.484 443 E N 3.592 123.772 120.200 -0.034 0.000 2.076 443 E HA -0.047 4.303 4.350 -0.001 0.000 0.190 443 E C 0.628 177.209 176.600 -0.032 0.000 0.979 443 E CA 0.755 57.139 56.400 -0.028 0.000 0.807 443 E CB 0.525 30.213 29.700 -0.020 0.000 0.761 443 E HN 0.714 nan 8.360 nan 0.000 0.454 444 E N -0.868 119.309 120.200 -0.038 0.000 2.343 444 E HA 0.354 4.704 4.350 -0.001 0.000 0.278 444 E C -1.986 174.557 176.600 -0.095 0.000 0.910 444 E CA -0.697 55.690 56.400 -0.021 0.000 0.757 444 E CB 2.377 32.124 29.700 0.077 0.000 1.218 444 E HN -0.058 nan 8.360 nan 0.000 0.435 445 V N 3.402 123.207 119.914 -0.182 0.000 2.447 445 V HA 0.257 4.376 4.120 -0.001 0.000 0.292 445 V C -0.782 175.029 176.094 -0.473 0.000 1.021 445 V CA -1.006 61.078 62.300 -0.360 0.000 0.850 445 V CB 1.646 33.296 31.823 -0.288 0.000 1.005 445 V HN 0.765 nan 8.190 nan 0.000 0.426 446 D N 3.152 122.995 120.400 -0.928 0.000 2.434 446 D HA 0.027 4.667 4.640 -0.001 0.000 0.252 446 D C 1.122 177.150 176.300 -0.453 0.000 1.185 446 D CA 0.316 53.750 54.000 -0.944 0.000 0.886 446 D CB 1.339 41.183 40.800 -1.594 0.000 1.148 446 D HN 0.584 nan 8.370 nan 0.000 0.483 447 E N 2.473 122.513 120.200 -0.266 0.000 2.265 447 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 447 E C 0.711 177.248 176.600 -0.105 0.000 0.996 447 E CA 1.034 57.346 56.400 -0.147 0.000 0.832 447 E CB 0.117 29.763 29.700 -0.090 0.000 0.756 447 E HN 0.644 nan 8.360 nan 0.000 0.491 448 E N -1.164 118.971 120.200 -0.109 0.000 2.403 448 E HA 0.178 4.528 4.350 -0.001 0.000 0.188 448 E C 0.665 177.252 176.600 -0.023 0.000 1.056 448 E CA 0.281 56.656 56.400 -0.042 0.000 0.892 448 E CB 0.173 29.872 29.700 -0.001 0.000 1.049 448 E HN 0.323 nan 8.360 nan 0.000 0.465 449 G N 2.179 110.938 108.800 -0.068 0.000 2.187 449 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.261 449 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.261 449 G C 0.914 175.899 174.900 0.142 0.000 1.000 449 G CA 0.880 46.002 45.100 0.036 0.000 0.718 449 G HN 0.299 nan 8.290 nan 0.000 0.519 450 K N -1.175 119.254 120.400 0.048 0.000 2.167 450 K HA 0.278 4.597 4.320 -0.001 0.000 0.203 450 K C 0.909 177.743 176.600 0.390 0.000 1.052 450 K CA 1.414 57.878 56.287 0.295 0.000 0.956 450 K CB 0.097 32.872 32.500 0.457 0.000 0.735 450 K HN 0.826 nan 8.250 nan 0.000 0.451 451 F N -2.738 117.190 119.950 -0.037 0.000 2.711 451 F HA 0.569 5.096 4.527 0.001 0.000 0.313 451 F C -1.324 174.052 175.800 -0.705 0.000 1.141 451 F CA -1.546 56.229 58.000 -0.375 0.000 0.941 451 F CB 1.071 39.464 39.000 -1.013 0.000 1.349 451 F HN -0.430 nan 8.300 nan 0.000 0.464 452 V N 1.768 121.383 119.914 -0.498 0.000 2.638 452 V HA 0.603 4.722 4.120 -0.001 0.000 0.306 452 V C -0.891 175.061 176.094 -0.237 0.000 1.052 452 V CA -0.718 61.222 62.300 -0.601 0.000 0.885 452 V CB 1.912 33.040 31.823 -1.159 0.000 0.999 452 V HN 0.901 nan 8.190 nan 0.000 0.424 453 R N 4.500 124.932 120.500 -0.114 0.000 2.494 453 R HA 0.770 5.110 4.340 -0.001 0.000 0.305 453 R C -1.578 174.685 176.300 -0.062 0.000 0.959 453 R CA -0.566 55.476 56.100 -0.097 0.000 0.864 453 R CB 1.304 31.545 30.300 -0.099 0.000 1.159 453 R HN 0.691 nan 8.270 nan 0.000 0.446 454 L N 3.312 124.524 121.223 -0.018 0.000 2.330 454 L HA 0.632 4.971 4.340 -0.001 0.000 0.271 454 L C -0.308 176.570 176.870 0.013 0.000 1.013 454 L CA -1.181 53.668 54.840 0.015 0.000 0.816 454 L CB 1.872 43.974 42.059 0.073 0.000 1.287 454 L HN 0.540 nan 8.230 nan 0.000 0.435 455 R N 1.637 122.141 120.500 0.008 0.000 2.561 455 R HA 0.299 4.639 4.340 -0.001 0.000 0.297 455 R C -0.832 175.467 176.300 -0.001 0.000 0.969 455 R CA -0.505 55.595 56.100 0.001 0.000 0.879 455 R CB 1.137 31.434 30.300 -0.005 0.000 1.178 455 R HN 0.542 nan 8.270 nan 0.000 0.445 456 N N 3.448 122.141 118.700 -0.012 0.000 2.437 456 N HA 0.111 4.851 4.740 -0.001 0.000 0.243 456 N C -0.515 174.985 175.510 -0.015 0.000 1.041 456 N CA -0.008 53.029 53.050 -0.023 0.000 0.940 456 N CB 1.005 39.463 38.487 -0.048 0.000 1.133 456 N HN 0.696 nan 8.380 nan 0.000 0.506 457 K N 0.742 121.138 120.400 -0.006 0.000 2.426 457 K HA 0.024 4.343 4.320 -0.001 0.000 0.193 457 K C 0.804 177.400 176.600 -0.006 0.000 1.028 457 K CA -0.021 56.263 56.287 -0.005 0.000 1.047 457 K CB 0.146 32.646 32.500 0.000 0.000 0.821 457 K HN 0.603 nan 8.250 nan 0.000 0.513 458 S N 0.239 115.934 115.700 -0.008 0.000 2.707 458 S HA 0.192 4.661 4.470 -0.001 0.000 0.276 458 S C 0.704 175.295 174.600 -0.015 0.000 1.179 458 S CA -0.822 57.373 58.200 -0.008 0.000 0.992 458 S CB 0.865 64.063 63.200 -0.004 0.000 1.030 458 S HN 0.007 nan 8.310 nan 0.000 0.554 459 N N 0.692 119.384 118.700 -0.013 0.000 2.461 459 N HA 0.153 4.892 4.740 -0.001 0.000 0.188 459 N C -0.466 175.030 175.510 -0.022 0.000 1.134 459 N CA 0.355 53.395 53.050 -0.017 0.000 0.878 459 N CB -0.081 38.399 38.487 -0.013 0.000 0.972 459 N HN 0.681 nan 8.380 nan 0.000 0.456 460 E N 0.377 120.563 120.200 -0.024 0.000 2.227 460 E HA 0.232 4.582 4.350 -0.001 0.000 0.268 460 E C -1.050 175.521 176.600 -0.048 0.000 0.907 460 E CA -0.858 55.523 56.400 -0.031 0.000 0.786 460 E CB 1.327 31.014 29.700 -0.022 0.000 1.191 460 E HN -0.012 nan 8.360 nan 0.000 0.411 461 D N 1.843 122.206 120.400 -0.063 0.000 2.423 461 D HA 0.017 4.657 4.640 -0.001 0.000 0.238 461 D C -0.344 175.892 176.300 -0.108 0.000 1.142 461 D CA 0.286 54.229 54.000 -0.095 0.000 0.884 461 D CB 0.665 41.402 40.800 -0.105 0.000 1.199 461 D HN 0.161 nan 8.370 nan 0.000 0.438 462 Q N 0.854 120.557 119.800 -0.161 0.000 2.341 462 Q HA 0.283 4.623 4.340 -0.001 0.000 0.268 462 Q C -0.892 174.922 176.000 -0.310 0.000 1.013 462 Q CA -0.588 55.091 55.803 -0.206 0.000 0.798 462 Q CB 1.360 29.953 28.738 -0.242 0.000 1.253 462 Q HN 0.262 nan 8.270 nan 0.000 0.457 463 S N 4.338 119.892 115.700 -0.244 0.000 2.531 463 S HA 0.317 4.787 4.470 -0.001 0.000 0.279 463 S C 0.189 174.462 174.600 -0.544 0.000 1.305 463 S CA -0.073 57.970 58.200 -0.262 0.000 1.058 463 S CB 0.150 63.290 63.200 -0.100 0.000 0.899 463 S HN 0.841 nan 8.310 nan 0.000 0.493 464 M N 4.486 123.704 119.600 -0.636 0.000 2.705 464 M HA 0.262 4.741 4.480 -0.001 0.000 0.387 464 M C 0.866 176.890 176.300 -0.460 0.000 1.204 464 M CA -0.427 54.093 55.300 -1.301 0.000 0.905 464 M CB 0.647 32.438 32.600 -1.348 0.000 1.394 464 M HN 0.740 nan 8.290 nan 0.000 0.515 465 G N 0.794 109.563 108.800 -0.051 0.000 2.272 465 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.247 465 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.247 465 G C 0.619 175.730 174.900 0.351 0.000 1.272 465 G CA 0.226 45.440 45.100 0.189 0.000 0.921 465 G HN 0.792 nan 8.290 nan 0.000 0.495 466 N N 0.460 119.387 118.700 0.378 0.000 2.708 466 N HA -0.156 4.584 4.740 -0.001 0.000 0.251 466 N C -0.080 175.783 175.510 0.588 0.000 1.123 466 N CA 0.520 53.839 53.050 0.448 0.000 0.739 466 N CB -0.432 38.250 38.487 0.325 0.000 1.113 466 N HN 0.517 nan 8.380 nan 0.000 0.561 467 W N 1.221 122.668 121.300 0.245 0.000 2.034 467 W HA 0.260 4.920 4.660 -0.001 0.000 0.357 467 W C 0.961 177.617 176.519 0.227 0.000 1.326 467 W CA 0.264 57.715 57.345 0.177 0.000 1.318 467 W CB 0.182 29.652 29.460 0.017 0.000 1.193 467 W HN 0.073 nan 8.180 nan 0.000 0.620 468 Q N 0.818 120.742 119.800 0.206 0.000 2.413 468 Q HA 0.667 5.007 4.340 -0.001 0.000 0.276 468 Q C -1.128 174.883 176.000 0.019 0.000 1.099 468 Q CA -0.960 54.739 55.803 -0.173 0.000 0.814 468 Q CB 2.560 30.920 28.738 -0.629 0.000 1.379 468 Q HN 0.263 nan 8.270 nan 0.000 0.436 469 I N 1.494 122.043 120.570 -0.034 0.000 2.418 469 I HA 0.370 4.539 4.170 -0.001 0.000 0.287 469 I C -0.746 175.380 176.117 0.016 0.000 1.008 469 I CA -0.716 60.632 61.300 0.080 0.000 1.104 469 I CB 1.588 39.711 38.000 0.204 0.000 1.264 469 I HN 0.339 nan 8.210 nan 0.000 0.438 470 K N 5.285 125.701 120.400 0.026 0.000 2.235 470 K HA 0.556 4.876 4.320 -0.001 0.000 0.266 470 K C -0.589 176.089 176.600 0.130 0.000 0.980 470 K CA -0.846 55.467 56.287 0.044 0.000 0.849 470 K CB 1.854 34.348 32.500 -0.009 0.000 1.098 470 K HN 0.276 nan 8.250 nan 0.000 0.445 471 R N 2.592 123.218 120.500 0.210 0.000 2.439 471 R HA 0.174 4.514 4.340 -0.001 0.000 0.310 471 R C -1.509 174.888 176.300 0.161 0.000 0.955 471 R CA -0.662 55.583 56.100 0.242 0.000 0.853 471 R CB 1.168 31.761 30.300 0.487 0.000 1.171 471 R HN 0.435 nan 8.270 nan 0.000 0.449 472 Q N 3.200 123.064 119.800 0.105 0.000 2.333 472 Q HA 0.461 4.800 4.340 -0.001 0.000 0.265 472 Q C -1.317 174.722 176.000 0.066 0.000 0.989 472 Q CA -0.363 55.485 55.803 0.074 0.000 0.842 472 Q CB 1.175 29.941 28.738 0.047 0.000 1.262 472 Q HN 0.563 nan 8.270 nan 0.000 0.451 473 N N 3.575 122.313 118.700 0.064 0.000 2.511 473 N HA 0.440 5.180 4.740 -0.001 0.000 0.249 473 N C 0.259 175.789 175.510 0.032 0.000 0.971 473 N CA 0.719 53.800 53.050 0.051 0.000 0.938 473 N CB 1.478 40.000 38.487 0.059 0.000 1.131 473 N HN 0.906 nan 8.380 nan 0.000 0.505 474 G N 3.048 111.862 108.800 0.023 0.000 2.660 474 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.321 474 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.321 474 G C 0.272 175.182 174.900 0.018 0.000 1.246 474 G CA 0.562 45.672 45.100 0.016 0.000 1.000 474 G HN 0.527 nan 8.290 nan 0.000 0.550 475 D N 1.970 122.379 120.400 0.015 0.000 2.369 475 D HA 0.242 4.882 4.640 -0.001 0.000 0.211 475 D C 0.506 176.816 176.300 0.018 0.000 1.077 475 D CA 0.139 54.148 54.000 0.015 0.000 0.842 475 D CB -0.131 40.676 40.800 0.011 0.000 0.947 475 D HN 0.352 nan 8.370 nan 0.000 0.509 476 D N 1.362 121.775 120.400 0.021 0.000 2.364 476 D HA 0.060 4.700 4.640 -0.001 0.000 0.236 476 D C -2.129 174.187 176.300 0.027 0.000 1.221 476 D CA -0.747 53.266 54.000 0.021 0.000 0.891 476 D CB -0.038 40.776 40.800 0.023 0.000 1.190 476 D HN 0.010 nan 8.370 nan 0.000 0.449 477 P HA 0.082 nan 4.420 nan 0.000 0.271 477 P C -0.132 177.196 177.300 0.047 0.000 1.218 477 P CA -0.642 62.477 63.100 0.032 0.000 0.780 477 P CB 0.476 32.192 31.700 0.027 0.000 0.901 478 L N 3.420 124.676 121.223 0.054 0.000 2.543 478 L HA 0.035 4.374 4.340 -0.001 0.000 0.285 478 L C -0.787 176.141 176.870 0.096 0.000 1.236 478 L CA 0.941 55.825 54.840 0.072 0.000 0.871 478 L CB -0.396 41.701 42.059 0.064 0.000 1.121 478 L HN 0.209 nan 8.230 nan 0.000 0.501 479 L N 4.542 125.846 121.223 0.136 0.000 2.346 479 L HA 0.575 4.914 4.340 -0.001 0.000 0.276 479 L C -0.360 176.642 176.870 0.219 0.000 1.006 479 L CA -0.536 54.423 54.840 0.200 0.000 0.817 479 L CB 1.958 44.160 42.059 0.239 0.000 1.272 479 L HN 0.598 nan 8.230 nan 0.000 0.421 480 T N 1.102 115.795 114.554 0.232 0.000 2.881 480 T HA 0.372 4.722 4.350 -0.001 0.000 0.290 480 T C -1.349 173.282 174.700 -0.115 0.000 1.000 480 T CA -0.480 61.616 62.100 -0.007 0.000 0.978 480 T CB 1.410 70.196 68.868 -0.136 0.000 0.997 480 T HN 0.318 nan 8.240 nan 0.000 0.443 481 Y N 1.750 121.619 120.300 -0.717 0.000 2.387 481 Y HA 0.654 5.203 4.550 -0.001 0.000 0.336 481 Y C -1.812 173.580 175.900 -0.846 0.000 1.067 481 Y CA -1.515 55.912 58.100 -1.122 0.000 1.114 481 Y CB 1.069 38.523 38.460 -1.676 0.000 1.208 481 Y HN 0.696 nan 8.280 nan 0.000 0.458 482 W N 6.392 126.898 121.300 -1.323 0.000 2.600 482 W HA 0.496 5.156 4.660 0.000 0.000 0.325 482 W C -1.286 174.587 176.519 -1.077 0.000 1.034 482 W CA -0.790 56.084 57.345 -0.784 0.000 1.226 482 W CB 0.906 30.135 29.460 -0.384 0.000 1.379 482 W HN 0.364 nan 8.180 nan 0.000 0.466 483 F N 3.720 123.500 119.950 -0.282 0.000 2.485 483 F HA 0.235 4.762 4.527 -0.001 0.000 0.327 483 F C -1.234 174.551 175.800 -0.026 0.000 1.203 483 F CA -1.379 56.541 58.000 -0.134 0.000 1.295 483 F CB -0.196 38.789 39.000 -0.025 0.000 1.191 483 F HN 0.002 nan 8.300 nan 0.000 0.588 484 P HA -0.026 nan 4.420 nan 0.000 0.269 484 P C -1.909 175.527 177.300 0.227 0.000 1.217 484 P CA -0.651 62.567 63.100 0.196 0.000 0.783 484 P CB 0.083 31.937 31.700 0.257 0.000 0.898 485 P HA -0.122 nan 4.420 nan 0.000 0.219 485 P C -0.015 177.382 177.300 0.162 0.000 1.146 485 P CA 1.870 65.059 63.100 0.149 0.000 0.808 485 P CB 0.315 32.071 31.700 0.093 0.000 0.779 486 K N -0.702 119.803 120.400 0.175 0.000 2.463 486 K HA 0.569 4.889 4.320 -0.001 0.000 0.255 486 K C -1.378 175.368 176.600 0.244 0.000 0.942 486 K CA -0.542 55.836 56.287 0.151 0.000 0.814 486 K CB 1.202 33.759 32.500 0.095 0.000 1.122 486 K HN -0.164 nan 8.250 nan 0.000 0.425 487 F N 0.929 120.880 119.950 0.001 0.000 2.635 487 F HA 0.420 4.946 4.527 -0.000 0.000 0.314 487 F C -1.323 174.395 175.800 -0.136 0.000 1.119 487 F CA -0.212 57.775 58.000 -0.021 0.000 1.000 487 F CB 1.964 40.992 39.000 0.047 0.000 1.278 487 F HN 0.368 nan 8.300 nan 0.000 0.446 488 T N 6.368 120.388 114.554 -0.891 0.000 2.848 488 T HA 0.531 4.880 4.350 -0.001 0.000 0.285 488 T C -1.626 172.585 174.700 -0.816 0.000 0.995 488 T CA -0.449 61.263 62.100 -0.648 0.000 0.970 488 T CB 1.557 70.193 68.868 -0.387 0.000 0.976 488 T HN 0.533 nan 8.240 nan 0.000 0.441 489 L N 4.279 125.228 121.223 -0.456 0.000 2.276 489 L HA 0.488 4.827 4.340 -0.001 0.000 0.286 489 L C 0.027 176.780 176.870 -0.196 0.000 1.024 489 L CA -0.359 54.331 54.840 -0.250 0.000 0.826 489 L CB 0.212 42.215 42.059 -0.094 0.000 1.211 489 L HN 0.464 nan 8.230 nan 0.000 0.422 490 K N 3.642 123.942 120.400 -0.167 0.000 2.319 490 K HA 0.456 4.776 4.320 -0.001 0.000 0.265 490 K C 0.229 176.779 176.600 -0.082 0.000 1.000 490 K CA -0.063 56.151 56.287 -0.122 0.000 0.943 490 K CB 0.522 32.959 32.500 -0.105 0.000 0.950 490 K HN 0.809 nan 8.250 nan 0.000 0.485 491 A N 1.361 124.140 122.820 -0.069 0.000 2.580 491 A HA 0.214 4.533 4.320 -0.001 0.000 0.244 491 A C 1.307 178.868 177.584 -0.038 0.000 1.045 491 A CA 0.973 52.981 52.037 -0.048 0.000 0.761 491 A CB -1.054 17.921 19.000 -0.041 0.000 0.962 491 A HN 0.955 nan 8.150 nan 0.000 0.512 492 G N 1.263 110.045 108.800 -0.030 0.000 2.189 492 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.267 492 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.267 492 G C 0.222 175.110 174.900 -0.020 0.000 0.975 492 G CA 0.753 45.840 45.100 -0.022 0.000 0.644 492 G HN 0.948 nan 8.290 nan 0.000 0.537 493 Q N -0.302 119.483 119.800 -0.024 0.000 2.194 493 Q HA 0.740 5.079 4.340 -0.001 0.000 0.245 493 Q C 0.608 176.606 176.000 -0.004 0.000 0.993 493 Q CA -0.193 55.600 55.803 -0.016 0.000 0.930 493 Q CB 1.895 30.619 28.738 -0.023 0.000 1.238 493 Q HN 0.931 nan 8.270 nan 0.000 0.486 494 V N -2.642 117.277 119.914 0.009 0.000 3.019 494 V HA 0.875 4.994 4.120 -0.001 0.000 0.317 494 V C -0.436 175.697 176.094 0.065 0.000 1.094 494 V CA -0.961 61.351 62.300 0.021 0.000 1.000 494 V CB 1.948 33.767 31.823 -0.007 0.000 1.060 494 V HN 0.461 nan 8.190 nan 0.000 0.443 495 V N 1.223 121.189 119.914 0.087 0.000 2.760 495 V HA 0.722 4.842 4.120 -0.001 0.000 0.309 495 V C -0.300 175.814 176.094 0.033 0.000 1.077 495 V CA 0.199 62.583 62.300 0.139 0.000 0.910 495 V CB 2.404 34.414 31.823 0.312 0.000 1.008 495 V HN 1.181 nan 8.190 nan 0.000 0.424 496 T N 7.880 122.424 114.554 -0.017 0.000 2.779 496 T HA 0.632 4.981 4.350 -0.001 0.000 0.280 496 T C -0.556 174.048 174.700 -0.159 0.000 0.987 496 T CA -0.039 61.938 62.100 -0.205 0.000 0.966 496 T CB 1.001 69.613 68.868 -0.427 0.000 0.933 496 T HN 0.469 nan 8.240 nan 0.000 0.442 497 I N 3.272 123.722 120.570 -0.199 0.000 2.307 497 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 497 I C -0.666 175.558 176.117 0.179 0.000 1.021 497 I CA -0.586 60.650 61.300 -0.108 0.000 1.224 497 I CB 0.474 38.238 38.000 -0.393 0.000 1.376 497 I HN 0.580 nan 8.210 nan 0.000 0.470 498 W N 5.393 126.861 121.300 0.279 0.000 2.390 498 W HA 0.718 5.378 4.660 0.000 0.000 0.312 498 W C 0.375 177.093 176.519 0.332 0.000 1.123 498 W CA -0.650 56.914 57.345 0.365 0.000 1.202 498 W CB 1.077 30.676 29.460 0.232 0.000 1.251 498 W HN 0.551 nan 8.180 nan 0.000 0.511 499 A N 2.206 125.349 122.820 0.538 0.000 2.407 499 A HA 0.491 4.811 4.320 -0.001 0.000 0.248 499 A C 1.356 179.051 177.584 0.185 0.000 1.082 499 A CA 0.275 52.418 52.037 0.177 0.000 0.785 499 A CB 0.537 19.575 19.000 0.063 0.000 1.020 499 A HN 0.973 nan 8.150 nan 0.000 0.489 500 A N 2.086 124.927 122.820 0.034 0.000 1.978 500 A HA 0.035 4.355 4.320 -0.001 0.000 0.220 500 A C 2.033 179.639 177.584 0.036 0.000 1.170 500 A CA 2.136 54.194 52.037 0.035 0.000 0.636 500 A CB -0.944 18.026 19.000 -0.049 0.000 0.810 500 A HN 1.450 nan 8.150 nan 0.000 0.448 501 G N -1.331 107.482 108.800 0.022 0.000 2.744 501 G HA2 0.214 4.174 3.960 -0.001 0.000 0.211 501 G HA3 0.214 4.174 3.960 -0.001 0.000 0.211 501 G C 1.317 176.261 174.900 0.073 0.000 1.143 501 G CA 0.865 45.982 45.100 0.028 0.000 0.788 501 G HN 0.738 nan 8.290 nan 0.000 0.534 502 A N -0.023 122.883 122.820 0.142 0.000 2.167 502 A HA 0.425 4.745 4.320 -0.001 0.000 0.214 502 A C 2.140 179.770 177.584 0.078 0.000 1.151 502 A CA 1.322 53.477 52.037 0.196 0.000 0.735 502 A CB -0.451 18.822 19.000 0.455 0.000 0.802 502 A HN 1.456 nan 8.150 nan 0.000 0.467 503 G N -1.678 107.136 108.800 0.023 0.000 2.160 503 G HA2 0.051 4.011 3.960 -0.001 0.000 0.251 503 G HA3 0.051 4.011 3.960 -0.001 0.000 0.251 503 G C 0.421 175.230 174.900 -0.152 0.000 1.008 503 G CA 0.560 45.634 45.100 -0.043 0.000 0.724 503 G HN 1.532 nan 8.290 nan 0.000 0.514 504 A N -0.594 122.073 122.820 -0.254 0.000 2.332 504 A HA 0.757 5.077 4.320 -0.001 0.000 0.258 504 A C 0.705 178.087 177.584 -0.337 0.000 1.087 504 A CA 0.775 52.453 52.037 -0.599 0.000 0.802 504 A CB 0.601 18.770 19.000 -1.386 0.000 1.042 504 A HN 0.721 nan 8.150 nan 0.000 0.489 505 T N 1.952 116.299 114.554 -0.344 0.000 2.744 505 T HA 0.230 4.579 4.350 -0.001 0.000 0.291 505 T C 0.063 174.729 174.700 -0.057 0.000 0.957 505 T CA 0.017 62.034 62.100 -0.138 0.000 1.002 505 T CB -0.025 68.777 68.868 -0.110 0.000 0.919 505 T HN 0.622 nan 8.240 nan 0.000 0.468 506 H N 2.708 121.756 119.070 -0.036 0.000 2.975 506 H HA 0.205 4.761 4.556 -0.001 0.000 0.303 506 H C -0.388 174.968 175.328 0.047 0.000 1.023 506 H CA 0.518 56.590 56.048 0.040 0.000 1.473 506 H CB 0.461 30.263 29.762 0.067 0.000 1.498 506 H HN 0.554 nan 8.280 nan 0.000 0.549 507 S N 7.365 122.921 115.700 -0.240 0.000 2.488 507 S HA 0.266 4.735 4.470 -0.001 0.000 0.151 507 S C -2.843 171.681 174.600 -0.126 0.000 1.401 507 S CA -1.067 57.056 58.200 -0.128 0.000 1.221 507 S CB 0.447 63.623 63.200 -0.041 0.000 1.407 507 S HN 0.540 nan 8.310 nan 0.000 0.406 508 P HA 0.216 nan 4.420 nan 0.000 0.270 508 P C -1.888 175.440 177.300 0.047 0.000 1.223 508 P CA -0.948 62.158 63.100 0.010 0.000 0.785 508 P CB 0.264 32.014 31.700 0.084 0.000 0.923 509 P HA -0.005 nan 4.420 nan 0.000 0.261 509 P C 0.757 178.205 177.300 0.246 0.000 1.268 509 P CA 0.581 63.801 63.100 0.200 0.000 0.833 509 P CB -0.034 31.652 31.700 -0.023 0.000 1.231 510 T N -3.275 111.358 114.554 0.132 0.000 3.009 510 T HA 0.051 4.400 4.350 -0.001 0.000 0.258 510 T C 0.088 174.877 174.700 0.148 0.000 1.063 510 T CA 0.389 62.564 62.100 0.125 0.000 1.139 510 T CB -0.386 68.525 68.868 0.073 0.000 0.890 510 T HN -0.002 nan 8.240 nan 0.000 0.471 511 D N 0.458 120.940 120.400 0.137 0.000 2.788 511 D HA 0.595 5.235 4.640 -0.001 0.000 0.247 511 D C -1.271 175.097 176.300 0.113 0.000 1.236 511 D CA -0.462 53.672 54.000 0.223 0.000 0.898 511 D CB 2.051 43.018 40.800 0.278 0.000 1.401 511 D HN 0.228 nan 8.370 nan 0.000 0.549 512 L N 1.657 123.011 121.223 0.217 0.000 2.362 512 L HA 0.667 5.007 4.340 -0.001 0.000 0.275 512 L C -0.700 176.438 176.870 0.448 0.000 0.998 512 L CA -1.299 53.688 54.840 0.245 0.000 0.820 512 L CB 1.863 44.005 42.059 0.137 0.000 1.270 512 L HN 0.105 nan 8.230 nan 0.000 0.415 513 V N 1.322 121.618 119.914 0.637 0.000 2.394 513 V HA 0.212 4.331 4.120 -0.001 0.000 0.282 513 V C -0.736 175.605 176.094 0.411 0.000 1.031 513 V CA -0.368 62.203 62.300 0.451 0.000 0.881 513 V CB 1.702 33.712 31.823 0.312 0.000 0.982 513 V HN 0.678 nan 8.190 nan 0.000 0.451 514 W N 6.002 127.387 121.300 0.141 0.000 2.422 514 W HA 0.323 4.982 4.660 -0.002 0.000 0.349 514 W C 1.287 177.832 176.519 0.044 0.000 1.062 514 W CA -1.425 55.992 57.345 0.120 0.000 1.497 514 W CB 0.459 29.890 29.460 -0.050 0.000 1.407 514 W HN 0.781 nan 8.180 nan 0.000 0.393 515 K N 3.962 124.536 120.400 0.290 0.000 2.103 515 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 515 K C 1.662 178.233 176.600 -0.048 0.000 1.048 515 K CA 1.898 58.233 56.287 0.081 0.000 0.930 515 K CB 0.013 32.551 32.500 0.065 0.000 0.716 515 K HN 0.391 nan 8.250 nan 0.000 0.444 516 A N 0.153 122.933 122.820 -0.066 0.000 2.208 516 A HA -0.013 4.307 4.320 -0.001 0.000 0.209 516 A C 0.554 177.851 177.584 -0.480 0.000 1.161 516 A CA 0.340 52.268 52.037 -0.181 0.000 0.782 516 A CB 0.011 19.025 19.000 0.023 0.000 0.816 516 A HN 0.417 nan 8.150 nan 0.000 0.477 517 Q N -0.405 118.868 119.800 -0.878 0.000 2.285 517 Q HA 0.278 4.618 4.340 -0.001 0.000 0.269 517 Q C 0.238 175.841 176.000 -0.660 0.000 1.030 517 Q CA -0.475 54.726 55.803 -1.004 0.000 0.788 517 Q CB 0.886 28.377 28.738 -2.078 0.000 1.266 517 Q HN 0.313 nan 8.270 nan 0.000 0.438 518 N N 2.094 120.554 118.700 -0.400 0.000 2.166 518 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 518 N C -0.333 175.076 175.510 -0.169 0.000 1.019 518 N CA 1.413 54.327 53.050 -0.227 0.000 0.856 518 N CB 0.456 38.854 38.487 -0.149 0.000 0.993 518 N HN 0.602 nan 8.380 nan 0.000 0.426 519 T N -2.292 112.137 114.554 -0.208 0.000 2.894 519 T HA 0.277 4.627 4.350 -0.001 0.000 0.309 519 T C -0.750 173.884 174.700 -0.111 0.000 1.208 519 T CA -0.657 61.396 62.100 -0.077 0.000 1.016 519 T CB 0.263 69.128 68.868 -0.006 0.000 1.192 519 T HN 0.170 nan 8.240 nan 0.000 0.491 520 W N 2.715 124.015 121.300 -0.000 0.000 2.678 520 W HA 0.416 5.075 4.660 -0.001 0.000 0.256 520 W C 1.599 178.124 176.519 0.010 0.000 1.280 520 W CA 1.161 58.537 57.345 0.052 0.000 1.345 520 W CB -0.106 29.383 29.460 0.048 0.000 1.118 520 W HN 1.286 nan 8.180 nan 0.000 0.629 524 N N -1.558 117.139 118.700 -0.005 0.000 2.280 524 N HA 0.186 4.926 4.740 -0.001 0.000 0.192 524 N C 0.251 175.756 175.510 -0.008 0.000 1.109 524 N CA 0.212 53.257 53.050 -0.008 0.000 0.855 524 N CB 0.940 39.423 38.487 -0.007 0.000 0.974 524 N HN 0.384 nan 8.380 nan 0.000 0.482 525 S N 0.874 116.571 115.700 -0.005 0.000 2.673 525 S HA 0.477 4.946 4.470 -0.001 0.000 0.256 525 S C -1.274 173.327 174.600 0.001 0.000 1.141 525 S CA -0.709 57.489 58.200 -0.003 0.000 1.109 525 S CB 0.245 63.445 63.200 0.000 0.000 1.101 525 S HN 0.234 nan 8.310 nan 0.000 0.471 526 L N 3.476 124.697 121.223 -0.004 0.000 2.371 526 L HA 0.730 5.070 4.340 -0.001 0.000 0.262 526 L C -0.174 176.694 176.870 -0.004 0.000 1.006 526 L CA -0.945 53.895 54.840 0.001 0.000 0.818 526 L CB 2.330 44.382 42.059 -0.011 0.000 1.354 526 L HN 0.492 nan 8.230 nan 0.000 0.415 527 R N 0.416 120.920 120.500 0.008 0.000 2.538 527 R HA 0.618 4.958 4.340 -0.001 0.000 0.292 527 R C -1.661 174.642 176.300 0.005 0.000 1.008 527 R CA -0.327 55.772 56.100 -0.000 0.000 0.896 527 R CB 2.218 32.522 30.300 0.007 0.000 1.187 527 R HN 0.704 nan 8.270 nan 0.000 0.440 528 T N 2.405 116.943 114.554 -0.027 0.000 2.792 528 T HA 0.661 5.011 4.350 -0.001 0.000 0.280 528 T C -1.025 173.657 174.700 -0.031 0.000 0.990 528 T CA -0.551 61.525 62.100 -0.040 0.000 0.960 528 T CB 1.605 70.393 68.868 -0.134 0.000 0.939 528 T HN 0.630 nan 8.240 nan 0.000 0.439 529 A N 2.960 125.776 122.820 -0.006 0.000 2.386 529 A HA 0.832 5.152 4.320 -0.001 0.000 0.311 529 A C -1.270 176.321 177.584 0.011 0.000 1.068 529 A CA -0.743 51.291 52.037 -0.006 0.000 0.743 529 A CB 1.249 20.242 19.000 -0.012 0.000 1.258 529 A HN 0.700 nan 8.150 nan 0.000 0.429 530 L N 3.525 124.763 121.223 0.025 0.000 2.287 530 L HA 0.638 4.978 4.340 -0.001 0.000 0.287 530 L C -1.111 175.753 176.870 -0.010 0.000 1.022 530 L CA -0.371 54.518 54.840 0.082 0.000 0.814 530 L CB 0.931 43.084 42.059 0.156 0.000 1.217 530 L HN 0.523 nan 8.230 nan 0.000 0.420 531 I N 4.539 125.077 120.570 -0.054 0.000 2.474 531 I HA 0.400 4.570 4.170 -0.001 0.000 0.294 531 I C 0.090 175.916 176.117 -0.484 0.000 1.005 531 I CA -0.738 60.430 61.300 -0.220 0.000 1.113 531 I CB 1.269 39.162 38.000 -0.178 0.000 1.289 531 I HN 0.717 nan 8.210 nan 0.000 0.436 532 N N 3.202 121.404 118.700 -0.831 0.000 2.374 532 N HA 0.066 4.805 4.740 -0.001 0.000 0.284 532 N C 0.859 175.867 175.510 -0.836 0.000 1.280 532 N CA -0.096 51.990 53.050 -1.606 0.000 0.963 532 N CB 0.060 37.655 38.487 -1.487 0.000 1.141 532 N HN 0.509 nan 8.380 nan 0.000 0.565 533 S N -3.253 112.062 115.700 -0.641 0.000 2.561 533 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 533 S C 0.906 175.474 174.600 -0.053 0.000 0.977 533 S CA 0.769 58.910 58.200 -0.097 0.000 0.926 533 S CB -1.256 62.035 63.200 0.152 0.000 0.769 533 S HN 0.819 nan 8.310 nan 0.000 0.533 534 T N -3.285 111.194 114.554 -0.126 0.000 3.174 534 T HA 0.597 4.947 4.350 -0.001 0.000 0.269 534 T C 1.294 175.948 174.700 -0.077 0.000 1.017 534 T CA 0.180 62.240 62.100 -0.066 0.000 0.899 534 T CB 0.068 68.904 68.868 -0.053 0.000 1.077 534 T HN 1.001 nan 8.240 nan 0.000 0.552 535 G N 1.464 110.199 108.800 -0.108 0.000 2.159 535 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.256 535 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.256 535 G C -0.306 174.525 174.900 -0.114 0.000 0.977 535 G CA -0.098 44.949 45.100 -0.090 0.000 0.652 535 G HN 0.664 nan 8.290 nan 0.000 0.531 536 E N 0.491 120.594 120.200 -0.162 0.000 2.283 536 E HA 0.402 4.752 4.350 -0.001 0.000 0.278 536 E C 0.138 176.632 176.600 -0.177 0.000 1.027 536 E CA -0.496 55.816 56.400 -0.147 0.000 0.843 536 E CB 1.251 30.863 29.700 -0.146 0.000 1.062 536 E HN 0.448 nan 8.360 nan 0.000 0.401 537 E N 2.727 122.855 120.200 -0.119 0.000 2.217 537 E HA 0.036 4.386 4.350 -0.001 0.000 0.279 537 E C 0.507 177.048 176.600 -0.098 0.000 1.068 537 E CA -0.266 56.071 56.400 -0.104 0.000 0.882 537 E CB 0.688 30.350 29.700 -0.063 0.000 1.039 537 E HN 0.467 nan 8.360 nan 0.000 0.418 538 V N 1.604 121.451 119.914 -0.111 0.000 3.644 538 V HA 0.592 4.711 4.120 -0.001 0.000 0.267 538 V C 0.339 176.428 176.094 -0.008 0.000 1.277 538 V CA 0.505 62.765 62.300 -0.067 0.000 1.096 538 V CB -0.002 31.768 31.823 -0.089 0.000 0.828 538 V HN 0.558 nan 8.190 nan 0.000 0.446 539 A N 1.093 123.913 122.820 -0.000 0.000 2.608 539 A HA 0.925 5.245 4.320 -0.001 0.000 0.292 539 A C -0.989 176.595 177.584 0.000 0.000 1.066 539 A CA -0.157 51.887 52.037 0.012 0.000 0.676 539 A CB 1.913 20.936 19.000 0.039 0.000 1.277 539 A HN 1.298 nan 8.150 nan 0.000 0.413 540 M N -0.074 119.521 119.600 -0.007 0.000 2.643 540 M HA 0.830 5.310 4.480 -0.001 0.000 0.276 540 M C -1.044 175.241 176.300 -0.025 0.000 1.200 540 M CA -0.315 54.975 55.300 -0.017 0.000 0.863 540 M CB 1.820 34.410 32.600 -0.017 0.000 1.711 540 M HN 0.779 nan 8.290 nan 0.000 0.492 541 R N 1.444 121.921 120.500 -0.038 0.000 2.515 541 R HA 0.676 5.015 4.340 -0.001 0.000 0.291 541 R C -1.917 174.356 176.300 -0.044 0.000 1.046 541 R CA -0.591 55.482 56.100 -0.045 0.000 0.914 541 R CB 1.720 31.982 30.300 -0.063 0.000 1.191 541 R HN 0.929 nan 8.270 nan 0.000 0.435 542 K N 4.703 125.083 120.400 -0.034 0.000 2.345 542 K HA 0.345 4.665 4.320 -0.001 0.000 0.255 542 K C -1.589 174.994 176.600 -0.028 0.000 0.934 542 K CA -0.871 55.399 56.287 -0.028 0.000 0.801 542 K CB 1.408 33.897 32.500 -0.019 0.000 1.137 542 K HN 0.418 nan 8.250 nan 0.000 0.424 543 L N 5.241 126.447 121.223 -0.028 0.000 2.272 543 L HA 0.438 4.778 4.340 -0.001 0.000 0.289 543 L C -1.490 175.370 176.870 -0.017 0.000 1.032 543 L CA -0.357 54.467 54.840 -0.026 0.000 0.810 543 L CB 1.590 43.630 42.059 -0.031 0.000 1.205 543 L HN 0.392 nan 8.230 nan 0.000 0.422 544 V N 6.757 126.662 119.914 -0.015 0.000 2.384 544 V HA 0.411 4.530 4.120 -0.001 0.000 0.287 544 V C 1.259 177.347 176.094 -0.009 0.000 1.020 544 V CA -0.539 61.755 62.300 -0.010 0.000 0.850 544 V CB 1.179 32.996 31.823 -0.009 0.000 0.987 544 V HN 0.904 nan 8.190 nan 0.000 0.436 545 R N 3.036 123.532 120.500 -0.007 0.000 2.075 545 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 545 R C 0.494 176.790 176.300 -0.006 0.000 1.126 545 R CA 1.525 57.621 56.100 -0.007 0.000 0.963 545 R CB 0.263 30.561 30.300 -0.005 0.000 0.858 545 R HN 0.837 nan 8.270 nan 0.000 0.435 546 S N -1.243 114.454 115.700 -0.005 0.000 2.548 546 S HA 0.454 4.923 4.470 -0.001 0.000 0.278 546 S C -1.131 173.467 174.600 -0.004 0.000 1.150 546 S CA -1.024 57.173 58.200 -0.004 0.000 0.907 546 S CB 2.098 65.296 63.200 -0.003 0.000 1.108 546 S HN -0.006 nan 8.310 nan 0.000 0.459 547 V N 1.501 121.412 119.914 -0.004 0.000 2.925 547 V HA 0.835 4.955 4.120 -0.001 0.000 0.311 547 V C -1.205 174.887 176.094 -0.003 0.000 1.104 547 V CA -0.108 62.190 62.300 -0.004 0.000 0.954 547 V CB 2.408 34.228 31.823 -0.005 0.000 1.022 547 V HN 1.138 nan 8.190 nan 0.000 0.427 548 T N 5.296 119.849 114.554 -0.003 0.000 2.786 548 T HA 0.615 4.965 4.350 -0.001 0.000 0.283 548 T C -0.704 173.994 174.700 -0.003 0.000 0.992 548 T CA -0.275 61.823 62.100 -0.003 0.000 0.954 548 T CB 1.356 70.223 68.868 -0.002 0.000 0.934 548 T HN 0.561 nan 8.240 nan 0.000 0.440 549 V N 4.409 124.322 119.914 -0.003 0.000 2.547 549 V HA 0.779 4.898 4.120 -0.001 0.000 0.299 549 V C 0.023 176.115 176.094 -0.002 0.000 1.040 549 V CA -0.696 61.602 62.300 -0.003 0.000 0.913 549 V CB 1.693 33.514 31.823 -0.003 0.000 0.992 549 V HN 0.797 nan 8.190 nan 0.000 0.449 550 V N 1.581 121.494 119.914 -0.002 0.000 3.007 550 V HA 0.753 4.873 4.120 -0.001 0.000 0.311 550 V C -0.922 175.171 176.094 -0.002 0.000 1.120 550 V CA -0.760 61.539 62.300 -0.002 0.000 0.980 550 V CB 2.308 34.130 31.823 -0.002 0.000 1.033 550 V HN 0.870 nan 8.190 nan 0.000 0.429 551 E N 2.362 122.561 120.200 -0.002 0.000 2.255 551 E HA 0.624 4.974 4.350 -0.001 0.000 0.256 551 E C -1.662 174.937 176.600 -0.001 0.000 0.887 551 E CA -0.462 55.937 56.400 -0.002 0.000 0.782 551 E CB 1.932 31.631 29.700 -0.002 0.000 1.214 551 E HN 1.047 nan 8.360 nan 0.000 0.417 552 D N 0.000 120.399 120.400 -0.001 0.000 6.856 552 D HA 0.000 4.640 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