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 2voy_1_J DATA FIRST_RESID 432 DATA SEQUENCE GKPEVTDLVP LNGDERELLR LAAIAERRSE HPIAEAIVKK ALEHGIELGE DATA SEQUENCE PEKVEVIAGE GVVADGILVG NKRLXEDFGV AVSNEVELAL EKLEREAKTA DATA SEQUENCE VIVARNGRVE GIIAVSDT 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 432 G HA2 0.000 nan 3.960 nan 0.000 0.244 432 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 432 G C 0.000 174.903 174.900 0.005 0.000 0.946 432 G CA 0.000 45.102 45.100 0.003 0.000 0.502 433 K N 2.405 122.808 120.400 0.005 0.000 2.360 433 K HA 0.401 4.721 4.320 0.000 0.000 0.235 433 K C -2.306 174.298 176.600 0.007 0.000 1.077 433 K CA -1.806 54.485 56.287 0.006 0.000 1.035 433 K CB 1.067 33.571 32.500 0.006 0.000 1.623 433 K HN 0.057 nan 8.250 nan 0.000 0.462 434 P HA 0.055 nan 4.420 nan 0.000 0.271 434 P C -1.056 176.248 177.300 0.007 0.000 1.220 434 P CA 0.111 63.215 63.100 0.008 0.000 0.768 434 P CB 1.059 32.765 31.700 0.010 0.000 0.848 435 E N 1.182 121.386 120.200 0.006 0.000 2.293 435 E HA 0.309 4.659 4.350 0.000 0.000 0.270 435 E C -0.614 175.987 176.600 0.002 0.000 0.879 435 E CA -1.309 55.094 56.400 0.005 0.000 0.756 435 E CB 2.439 32.144 29.700 0.009 0.000 1.208 435 E HN 0.136 nan 8.360 nan 0.000 0.428 436 V N 2.329 122.240 119.914 -0.004 0.000 2.599 436 V HA -0.041 4.079 4.120 0.000 0.000 0.300 436 V C 1.326 177.420 176.094 -0.000 0.000 1.034 436 V CA 1.235 63.529 62.300 -0.011 0.000 1.115 436 V CB 0.775 32.579 31.823 -0.032 0.000 0.934 436 V HN 0.967 nan 8.190 nan 0.000 0.485 437 T N -0.574 113.980 114.554 0.000 0.000 2.971 437 T HA 0.248 4.598 4.350 0.000 0.000 0.252 437 T C 0.184 174.889 174.700 0.008 0.000 1.022 437 T CA -0.118 61.986 62.100 0.007 0.000 0.980 437 T CB 0.389 69.261 68.868 0.006 0.000 1.044 437 T HN 0.628 nan 8.240 nan 0.000 0.501 438 D N 0.793 121.194 120.400 0.001 0.000 2.927 438 D HA 0.407 5.048 4.640 0.000 0.000 0.219 438 D C -1.414 174.882 176.300 -0.008 0.000 1.248 438 D CA -0.441 53.561 54.000 0.002 0.000 0.861 438 D CB 2.554 43.356 40.800 0.003 0.000 1.677 438 D HN 0.198 nan 8.370 nan 0.000 0.511 439 L N 1.314 122.536 121.223 -0.003 0.000 2.325 439 L HA 0.476 4.816 4.340 0.000 0.000 0.281 439 L C -0.376 176.493 176.870 -0.001 0.000 1.004 439 L CA -0.896 53.936 54.840 -0.013 0.000 0.823 439 L CB 2.137 44.187 42.059 -0.016 0.000 1.236 439 L HN 0.110 nan 8.230 nan 0.000 0.415 440 V N 4.400 124.311 119.914 -0.006 0.000 2.313 440 V HA 0.239 4.359 4.120 0.000 0.000 0.262 440 V C -2.078 174.014 176.094 -0.003 0.000 1.011 440 V CA -1.328 60.971 62.300 -0.001 0.000 0.858 440 V CB 0.880 32.702 31.823 -0.001 0.000 1.104 440 V HN 0.573 nan 8.190 nan 0.000 0.456 441 P HA 0.228 nan 4.420 nan 0.000 0.271 441 P C 0.337 177.637 177.300 -0.000 0.000 1.216 441 P CA 0.080 63.179 63.100 -0.002 0.000 0.776 441 P CB 1.984 33.686 31.700 0.003 0.000 0.881 442 L N 1.747 122.969 121.223 -0.002 0.000 2.701 442 L HA 0.200 4.540 4.340 0.000 0.000 0.238 442 L C 1.188 178.058 176.870 -0.000 0.000 1.106 442 L CA 0.323 55.163 54.840 -0.001 0.000 0.898 442 L CB -0.146 41.912 42.059 -0.002 0.000 1.188 442 L HN 0.269 nan 8.230 nan 0.000 0.508 443 N N 0.656 119.355 118.700 -0.001 0.000 2.320 443 N HA 0.146 4.886 4.740 0.000 0.000 0.237 443 N C 1.237 176.748 175.510 0.001 0.000 1.129 443 N CA 0.707 53.756 53.050 -0.000 0.000 0.854 443 N CB 0.931 39.417 38.487 -0.002 0.000 1.083 443 N HN 0.278 nan 8.380 nan 0.000 0.504 444 G N 1.059 109.861 108.800 0.003 0.000 2.180 444 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 444 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 444 G C -0.164 174.740 174.900 0.007 0.000 0.989 444 G CA 0.625 45.727 45.100 0.005 0.000 0.692 444 G HN 0.438 nan 8.290 nan 0.000 0.526 445 D N -0.342 120.062 120.400 0.006 0.000 2.375 445 D HA 0.333 4.973 4.640 0.000 0.000 0.259 445 D C 1.083 177.389 176.300 0.011 0.000 1.235 445 D CA -0.175 53.831 54.000 0.009 0.000 0.924 445 D CB 0.567 41.370 40.800 0.006 0.000 1.143 445 D HN 0.305 nan 8.370 nan 0.000 0.529 446 E N 3.334 123.546 120.200 0.021 0.000 2.058 446 E HA -0.238 4.112 4.350 0.000 0.000 0.194 446 E C 1.666 178.278 176.600 0.020 0.000 0.997 446 E CA 0.745 57.159 56.400 0.024 0.000 0.801 446 E CB 0.235 29.966 29.700 0.053 0.000 0.746 446 E HN 0.379 nan 8.360 nan 0.000 0.450 447 R N 0.346 120.873 120.500 0.044 0.000 2.091 447 R HA -0.220 4.120 4.340 0.000 0.000 0.238 447 R C 2.282 178.588 176.300 0.009 0.000 1.136 447 R CA 1.938 58.065 56.100 0.046 0.000 0.959 447 R CB -0.162 30.174 30.300 0.060 0.000 0.856 447 R HN 0.101 nan 8.270 nan 0.000 0.437 448 E N 0.485 120.688 120.200 0.005 0.000 2.106 448 E HA -0.171 4.179 4.350 0.000 0.000 0.192 448 E C 1.777 178.367 176.600 -0.017 0.000 0.984 448 E CA 1.001 57.398 56.400 -0.006 0.000 0.806 448 E CB -0.288 29.410 29.700 -0.004 0.000 0.750 448 E HN 0.307 nan 8.360 nan 0.000 0.458 449 L N 0.204 121.416 121.223 -0.019 0.000 1.955 449 L HA -0.142 4.198 4.340 0.000 0.000 0.213 449 L C 2.236 179.079 176.870 -0.045 0.000 1.072 449 L CA 2.022 56.845 54.840 -0.029 0.000 0.755 449 L CB -1.170 40.872 42.059 -0.028 0.000 0.888 449 L HN 0.360 nan 8.230 nan 0.000 0.432 450 L N -0.135 121.051 121.223 -0.062 0.000 2.127 450 L HA -0.206 4.134 4.340 0.000 0.000 0.211 450 L C 2.754 179.584 176.870 -0.067 0.000 1.089 450 L CA 2.062 56.847 54.840 -0.092 0.000 0.757 450 L CB -0.795 41.161 42.059 -0.172 0.000 0.899 450 L HN 0.482 nan 8.230 nan 0.000 0.434 451 R N -0.925 119.549 120.500 -0.043 0.000 2.075 451 R HA -0.078 4.262 4.340 0.000 0.000 0.226 451 R C 2.256 178.536 176.300 -0.033 0.000 1.114 451 R CA 1.375 57.456 56.100 -0.031 0.000 0.972 451 R CB -0.271 30.019 30.300 -0.016 0.000 0.869 451 R HN 0.428 nan 8.270 nan 0.000 0.437 452 L N 0.594 121.797 121.223 -0.034 0.000 2.017 452 L HA -0.120 4.220 4.340 0.000 0.000 0.208 452 L C 2.792 179.635 176.870 -0.044 0.000 1.073 452 L CA 1.403 56.221 54.840 -0.037 0.000 0.745 452 L CB -0.610 41.426 42.059 -0.037 0.000 0.894 452 L HN 0.309 nan 8.230 nan 0.000 0.432 453 A N 0.127 122.919 122.820 -0.047 0.000 1.877 453 A HA -0.191 4.129 4.320 0.000 0.000 0.216 453 A C 2.535 180.089 177.584 -0.050 0.000 1.186 453 A CA 1.829 53.836 52.037 -0.051 0.000 0.620 453 A CB -0.784 18.185 19.000 -0.052 0.000 0.822 453 A HN 0.404 nan 8.150 nan 0.000 0.443 454 A N -0.229 122.562 122.820 -0.048 0.000 1.972 454 A HA -0.071 4.249 4.320 0.000 0.000 0.219 454 A C 2.116 179.675 177.584 -0.040 0.000 1.169 454 A CA 1.445 53.456 52.037 -0.043 0.000 0.635 454 A CB -0.577 18.399 19.000 -0.039 0.000 0.810 454 A HN 0.519 nan 8.150 nan 0.000 0.446 455 I N -0.320 120.227 120.570 -0.039 0.000 2.113 455 I HA -0.303 3.867 4.170 0.000 0.000 0.238 455 I C 2.954 179.044 176.117 -0.045 0.000 1.070 455 I CA 1.288 62.566 61.300 -0.038 0.000 1.332 455 I CB -0.419 37.560 38.000 -0.035 0.000 1.044 455 I HN 0.360 nan 8.210 nan 0.000 0.402 456 A N -0.178 122.610 122.820 -0.053 0.000 2.070 456 A HA -0.154 4.166 4.320 0.000 0.000 0.220 456 A C 1.818 179.360 177.584 -0.069 0.000 1.159 456 A CA 1.397 53.396 52.037 -0.064 0.000 0.656 456 A CB -0.320 18.636 19.000 -0.074 0.000 0.800 456 A HN 0.429 nan 8.150 nan 0.000 0.453 457 E N -0.718 119.443 120.200 -0.064 0.000 2.451 457 E HA 0.075 4.425 4.350 0.000 0.000 0.194 457 E C 1.153 177.716 176.600 -0.062 0.000 1.027 457 E CA -0.237 56.120 56.400 -0.071 0.000 0.914 457 E CB 0.094 29.758 29.700 -0.061 0.000 1.054 457 E HN 0.440 nan 8.360 nan 0.000 0.461 458 R N 0.510 120.978 120.500 -0.052 0.000 2.073 458 R HA 0.049 4.389 4.340 0.000 0.000 0.229 458 R C 1.202 177.477 176.300 -0.042 0.000 1.120 458 R CA 0.661 56.737 56.100 -0.040 0.000 0.967 458 R CB -0.150 30.130 30.300 -0.033 0.000 0.862 458 R HN 0.045 nan 8.270 nan 0.000 0.436 459 R N 0.918 121.388 120.500 -0.050 0.000 3.179 459 R HA 0.256 4.596 4.340 0.000 0.000 0.317 459 R C -0.488 175.769 176.300 -0.072 0.000 1.331 459 R CA -0.040 56.031 56.100 -0.048 0.000 1.184 459 R CB 0.633 30.910 30.300 -0.039 0.000 1.408 459 R HN -0.083 nan 8.270 nan 0.000 0.598 460 S N 0.804 116.447 115.700 -0.096 0.000 2.557 460 S HA 0.075 4.545 4.470 0.000 0.000 0.291 460 S C 0.678 175.221 174.600 -0.095 0.000 1.116 460 S CA -0.892 57.206 58.200 -0.170 0.000 0.992 460 S CB 1.735 64.754 63.200 -0.301 0.000 1.028 460 S HN 0.360 nan 8.310 nan 0.000 0.484 461 E N 1.604 121.793 120.200 -0.018 0.000 2.442 461 E HA -0.047 4.303 4.350 0.000 0.000 0.195 461 E C -0.270 176.431 176.600 0.169 0.000 1.030 461 E CA 0.323 56.772 56.400 0.081 0.000 0.869 461 E CB -0.389 29.375 29.700 0.107 0.000 0.857 461 E HN 0.796 nan 8.360 nan 0.000 0.505 462 H N 3.080 122.148 119.070 -0.003 0.000 3.016 462 H HA -0.010 4.546 4.556 -0.000 0.000 0.345 462 H C -1.285 174.041 175.328 -0.004 0.000 1.066 462 H CA -0.854 55.193 56.048 -0.003 0.000 1.390 462 H CB 0.485 30.245 29.762 -0.003 0.000 1.344 462 H HN 0.052 nan 8.280 nan 0.000 0.605 463 P HA -0.226 nan 4.420 nan 0.000 0.215 463 P C 1.661 178.990 177.300 0.048 0.000 1.153 463 P CA 1.186 64.321 63.100 0.058 0.000 0.853 463 P CB 0.254 31.974 31.700 0.033 0.000 0.788 464 I N 0.257 120.863 120.570 0.060 0.000 2.226 464 I HA -0.206 3.964 4.170 0.000 0.000 0.245 464 I C 2.135 178.265 176.117 0.022 0.000 1.100 464 I CA 1.775 63.097 61.300 0.037 0.000 1.374 464 I CB -1.112 36.914 38.000 0.044 0.000 1.057 464 I HN -0.123 nan 8.210 nan 0.000 0.413 465 A N 0.665 123.502 122.820 0.027 0.000 1.902 465 A HA -0.184 4.136 4.320 0.000 0.000 0.217 465 A C 2.082 179.662 177.584 -0.008 0.000 1.181 465 A CA 1.391 53.423 52.037 -0.010 0.000 0.623 465 A CB -0.555 18.419 19.000 -0.044 0.000 0.818 465 A HN 0.490 nan 8.150 nan 0.000 0.443 466 E N 0.058 120.263 120.200 0.008 0.000 2.058 466 E HA -0.189 4.161 4.350 0.000 0.000 0.194 466 E C 2.353 178.953 176.600 -0.000 0.000 0.997 466 E CA 1.349 57.752 56.400 0.005 0.000 0.801 466 E CB -0.672 29.037 29.700 0.015 0.000 0.746 466 E HN 0.576 nan 8.360 nan 0.000 0.450 467 A N 1.141 123.963 122.820 0.002 0.000 1.978 467 A HA -0.149 4.171 4.320 0.000 0.000 0.220 467 A C 2.299 179.874 177.584 -0.015 0.000 1.170 467 A CA 1.034 53.069 52.037 -0.003 0.000 0.636 467 A CB -0.585 18.416 19.000 0.001 0.000 0.810 467 A HN 0.169 nan 8.150 nan 0.000 0.448 468 I N -0.666 119.891 120.570 -0.021 0.000 2.286 468 I HA -0.174 3.996 4.170 0.000 0.000 0.245 468 I C 2.286 178.378 176.117 -0.042 0.000 1.104 468 I CA 0.953 62.230 61.300 -0.038 0.000 1.397 468 I CB -0.204 37.773 38.000 -0.038 0.000 1.072 468 I HN 0.157 nan 8.210 nan 0.000 0.417 469 V N 0.985 120.882 119.914 -0.029 0.000 2.358 469 V HA -0.296 3.824 4.120 0.000 0.000 0.246 469 V C 2.463 178.547 176.094 -0.017 0.000 1.047 469 V CA 1.851 64.136 62.300 -0.025 0.000 1.035 469 V CB -0.695 31.117 31.823 -0.018 0.000 0.658 469 V HN 0.404 nan 8.190 nan 0.000 0.452 470 K N 0.313 120.706 120.400 -0.010 0.000 2.147 470 K HA -0.255 4.065 4.320 0.000 0.000 0.205 470 K C 2.155 178.758 176.600 0.006 0.000 1.049 470 K CA 1.586 57.874 56.287 0.001 0.000 0.936 470 K CB -0.052 32.451 32.500 0.004 0.000 0.722 470 K HN 0.261 nan 8.250 nan 0.000 0.446 471 K N 0.464 120.853 120.400 -0.018 0.000 2.116 471 K HA 0.050 4.370 4.320 0.000 0.000 0.203 471 K C 1.675 178.243 176.600 -0.052 0.000 1.052 471 K CA 1.192 57.459 56.287 -0.033 0.000 0.952 471 K CB -0.268 32.169 32.500 -0.106 0.000 0.729 471 K HN 0.222 nan 8.250 nan 0.000 0.446 472 A N 0.574 123.354 122.820 -0.066 0.000 1.865 472 A HA -0.160 4.160 4.320 0.000 0.000 0.217 472 A C 1.896 179.509 177.584 0.050 0.000 1.191 472 A CA 1.721 53.736 52.037 -0.038 0.000 0.623 472 A CB -0.748 18.232 19.000 -0.033 0.000 0.826 472 A HN 0.254 nan 8.150 nan 0.000 0.444 473 L N 0.172 121.418 121.223 0.039 0.000 2.046 473 L HA -0.147 4.193 4.340 0.000 0.000 0.208 473 L C 2.245 179.159 176.870 0.074 0.000 1.077 473 L CA 1.960 56.828 54.840 0.047 0.000 0.747 473 L CB -1.107 40.968 42.059 0.027 0.000 0.896 473 L HN 0.499 nan 8.230 nan 0.000 0.432 474 E N -1.368 118.892 120.200 0.100 0.000 2.463 474 E HA -0.161 4.189 4.350 0.000 0.000 0.201 474 E C 1.013 177.706 176.600 0.155 0.000 1.045 474 E CA 0.618 57.089 56.400 0.117 0.000 0.872 474 E CB -0.147 29.635 29.700 0.138 0.000 0.797 474 E HN 0.653 nan 8.360 nan 0.000 0.538 475 H N -0.667 118.401 119.070 -0.003 0.000 2.592 475 H HA 0.158 4.714 4.556 0.000 0.000 0.279 475 H C 0.754 176.080 175.328 -0.004 0.000 1.089 475 H CA 0.052 56.098 56.048 -0.004 0.000 1.150 475 H CB 0.988 30.747 29.762 -0.004 0.000 1.575 475 H HN 0.224 nan 8.280 nan 0.000 0.547 476 G N 2.307 111.161 108.800 0.089 0.000 2.390 476 G HA2 -0.290 3.670 3.960 0.000 0.000 0.299 476 G HA3 -0.290 3.670 3.960 0.000 0.000 0.299 476 G C 0.071 174.998 174.900 0.046 0.000 1.002 476 G CA 0.306 45.434 45.100 0.047 0.000 0.979 476 G HN 0.371 nan 8.290 nan 0.000 0.513 477 I N 0.448 121.050 120.570 0.055 0.000 2.385 477 I HA 0.347 4.517 4.170 0.000 0.000 0.294 477 I C 0.631 176.758 176.117 0.018 0.000 0.988 477 I CA -1.072 60.249 61.300 0.035 0.000 1.265 477 I CB 1.319 39.338 38.000 0.032 0.000 1.388 477 I HN 0.297 nan 8.210 nan 0.000 0.480 478 E N 7.847 128.054 120.200 0.011 0.000 2.289 478 E HA 0.320 4.670 4.350 0.000 0.000 0.278 478 E C -1.286 175.314 176.600 -0.000 0.000 1.032 478 E CA -0.326 56.077 56.400 0.005 0.000 0.854 478 E CB 1.550 31.252 29.700 0.003 0.000 1.046 478 E HN 0.518 nan 8.360 nan 0.000 0.409 479 L N 3.003 124.224 121.223 -0.003 0.000 2.296 479 L HA 0.467 4.807 4.340 0.000 0.000 0.286 479 L C 0.883 177.747 176.870 -0.010 0.000 1.023 479 L CA -0.927 53.908 54.840 -0.009 0.000 0.812 479 L CB 1.746 43.798 42.059 -0.011 0.000 1.223 479 L HN 0.740 nan 8.230 nan 0.000 0.421 480 G N 1.730 110.523 108.800 -0.012 0.000 2.616 480 G HA2 0.310 4.270 3.960 0.000 0.000 0.268 480 G HA3 0.310 4.270 3.960 0.000 0.000 0.268 480 G C -0.776 174.114 174.900 -0.016 0.000 1.213 480 G CA -0.173 44.920 45.100 -0.013 0.000 0.926 480 G HN 0.560 nan 8.290 nan 0.000 0.523 481 E N 0.469 120.660 120.200 -0.015 0.000 2.176 481 E HA 0.441 4.791 4.350 0.000 0.000 0.267 481 E C -2.039 174.550 176.600 -0.019 0.000 0.893 481 E CA -1.725 54.665 56.400 -0.017 0.000 0.761 481 E CB 1.644 31.336 29.700 -0.013 0.000 1.133 481 E HN 0.314 nan 8.360 nan 0.000 0.409 482 P HA 0.140 nan 4.420 nan 0.000 0.277 482 P C -0.446 176.841 177.300 -0.021 0.000 1.240 482 P CA -0.104 62.980 63.100 -0.026 0.000 0.798 482 P CB 1.491 33.170 31.700 -0.034 0.000 0.979 483 E N 2.530 122.719 120.200 -0.019 0.000 2.075 483 E HA 0.058 4.408 4.350 0.000 0.000 0.193 483 E C -0.144 176.447 176.600 -0.015 0.000 0.950 483 E CA -0.054 56.337 56.400 -0.014 0.000 0.859 483 E CB -0.223 29.471 29.700 -0.011 0.000 0.846 483 E HN 0.365 nan 8.360 nan 0.000 0.467 484 K N 2.037 122.428 120.400 -0.014 0.000 2.284 484 K HA 0.355 4.675 4.320 0.000 0.000 0.287 484 K C -1.083 175.505 176.600 -0.020 0.000 1.081 484 K CA -0.288 55.992 56.287 -0.012 0.000 0.910 484 K CB 1.960 34.457 32.500 -0.005 0.000 1.088 484 K HN -0.004 nan 8.250 nan 0.000 0.478 485 V N 3.091 122.993 119.914 -0.021 0.000 2.350 485 V HA 0.159 4.279 4.120 0.000 0.000 0.285 485 V C -0.146 175.936 176.094 -0.020 0.000 1.014 485 V CA -0.745 61.536 62.300 -0.031 0.000 0.831 485 V CB 1.178 32.977 31.823 -0.041 0.000 1.000 485 V HN 0.742 nan 8.190 nan 0.000 0.433 486 E N 4.109 124.300 120.200 -0.015 0.000 2.081 486 E HA 0.493 4.843 4.350 0.000 0.000 0.276 486 E C -1.169 175.436 176.600 0.009 0.000 0.950 486 E CA -0.428 55.980 56.400 0.014 0.000 0.776 486 E CB 1.582 31.312 29.700 0.051 0.000 1.094 486 E HN 0.530 nan 8.360 nan 0.000 0.402 487 V N 6.558 126.479 119.914 0.011 0.000 2.407 487 V HA 0.321 4.441 4.120 0.000 0.000 0.278 487 V C 0.177 176.306 176.094 0.057 0.000 1.037 487 V CA -0.427 61.882 62.300 0.015 0.000 0.900 487 V CB 1.140 32.964 31.823 0.001 0.000 0.983 487 V HN 0.645 nan 8.190 nan 0.000 0.459 488 I N 4.450 125.063 120.570 0.072 0.000 2.437 488 I HA 0.492 4.662 4.170 0.000 0.000 0.279 488 I C 0.729 176.897 176.117 0.085 0.000 1.028 488 I CA -0.462 60.888 61.300 0.084 0.000 1.142 488 I CB 1.437 39.503 38.000 0.110 0.000 1.266 488 I HN 0.706 nan 8.210 nan 0.000 0.461 489 A N 4.271 127.139 122.820 0.081 0.000 2.561 489 A HA 0.393 4.713 4.320 0.000 0.000 0.234 489 A C 1.480 179.095 177.584 0.052 0.000 1.055 489 A CA 0.954 53.033 52.037 0.071 0.000 0.756 489 A CB -0.230 18.798 19.000 0.047 0.000 0.986 489 A HN 1.273 nan 8.150 nan 0.000 0.505 490 G N 1.291 110.119 108.800 0.045 0.000 2.212 490 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 490 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 490 G C 0.525 175.450 174.900 0.043 0.000 0.978 490 G CA 1.113 46.233 45.100 0.035 0.000 0.632 490 G HN 0.826 nan 8.290 nan 0.000 0.537 491 E N -1.382 118.853 120.200 0.057 0.000 2.870 491 E HA 0.486 4.836 4.350 0.000 0.000 0.185 491 E C 1.286 177.921 176.600 0.059 0.000 1.084 491 E CA 0.371 56.809 56.400 0.062 0.000 1.246 491 E CB 0.909 30.658 29.700 0.081 0.000 1.382 491 E HN 1.062 nan 8.360 nan 0.000 0.492 492 G N 0.396 109.233 108.800 0.062 0.000 2.455 492 G HA2 0.284 4.244 3.960 0.000 0.000 0.223 492 G HA3 0.284 4.244 3.960 0.000 0.000 0.223 492 G C -1.648 173.261 174.900 0.014 0.000 1.226 492 G CA -0.420 44.701 45.100 0.036 0.000 0.948 492 G HN 0.063 nan 8.290 nan 0.000 0.478 493 V N -0.482 119.413 119.914 -0.032 0.000 2.914 493 V HA 0.780 4.900 4.120 0.000 0.000 0.314 493 V C -0.446 175.579 176.094 -0.115 0.000 1.084 493 V CA -0.814 61.449 62.300 -0.061 0.000 0.963 493 V CB 1.881 33.655 31.823 -0.082 0.000 1.025 493 V HN 0.868 nan 8.190 nan 0.000 0.432 494 V N 2.316 122.158 119.914 -0.119 0.000 2.357 494 V HA 0.771 4.891 4.120 0.000 0.000 0.281 494 V C 0.034 176.058 176.094 -0.117 0.000 1.015 494 V CA -0.305 61.878 62.300 -0.195 0.000 0.827 494 V CB 1.352 33.028 31.823 -0.246 0.000 1.018 494 V HN 1.060 nan 8.190 nan 0.000 0.432 495 A N 3.158 125.909 122.820 -0.115 0.000 2.409 495 A HA 0.683 5.003 4.320 0.000 0.000 0.300 495 A C 0.241 177.781 177.584 -0.074 0.000 1.273 495 A CA -0.389 51.601 52.037 -0.078 0.000 0.774 495 A CB 0.279 19.240 19.000 -0.065 0.000 1.144 495 A HN 0.835 nan 8.150 nan 0.000 0.472 496 D N 1.703 122.067 120.400 -0.060 0.000 2.945 496 D HA -0.210 4.430 4.640 0.000 0.000 0.225 496 D C 1.020 177.287 176.300 -0.055 0.000 1.158 496 D CA 2.493 56.465 54.000 -0.046 0.000 0.805 496 D CB -1.291 39.488 40.800 -0.036 0.000 1.098 496 D HN 1.978 nan 8.370 nan 0.000 0.426 497 G N -0.626 108.122 108.800 -0.087 0.000 2.179 497 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 497 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 497 G C 0.207 175.050 174.900 -0.095 0.000 0.990 497 G CA 0.010 45.060 45.100 -0.083 0.000 0.646 497 G HN 0.462 nan 8.290 nan 0.000 0.517 498 I N 1.487 121.992 120.570 -0.109 0.000 2.312 498 I HA 0.497 4.667 4.170 0.000 0.000 0.290 498 I C -0.167 175.852 176.117 -0.163 0.000 1.008 498 I CA -0.982 60.252 61.300 -0.110 0.000 1.226 498 I CB 1.238 39.188 38.000 -0.082 0.000 1.371 498 I HN -0.105 nan 8.210 nan 0.000 0.468 499 L N 7.869 128.988 121.223 -0.172 0.000 2.309 499 L HA 0.553 4.893 4.340 0.000 0.000 0.282 499 L C -0.233 176.562 176.870 -0.124 0.000 1.036 499 L CA -0.512 54.203 54.840 -0.209 0.000 0.806 499 L CB 1.784 43.698 42.059 -0.241 0.000 1.220 499 L HN 0.255 nan 8.230 nan 0.000 0.429 500 V N 2.964 122.814 119.914 -0.106 0.000 2.501 500 V HA 0.890 5.010 4.120 0.000 0.000 0.277 500 V C 0.184 176.253 176.094 -0.041 0.000 1.004 500 V CA -0.062 62.199 62.300 -0.064 0.000 0.862 500 V CB 0.798 32.585 31.823 -0.061 0.000 1.035 500 V HN 0.939 nan 8.190 nan 0.000 0.448 501 G N 4.167 112.954 108.800 -0.022 0.000 2.450 501 G HA2 0.280 4.240 3.960 0.000 0.000 0.273 501 G HA3 0.280 4.240 3.960 0.000 0.000 0.273 501 G C -1.042 173.866 174.900 0.012 0.000 1.221 501 G CA -0.272 44.829 45.100 0.003 0.000 0.900 501 G HN 0.647 nan 8.290 nan 0.000 0.483 502 N N -0.280 118.436 118.700 0.026 0.000 2.418 502 N HA 0.206 4.946 4.740 0.000 0.000 0.283 502 N C 1.011 176.541 175.510 0.033 0.000 1.267 502 N CA -0.334 52.731 53.050 0.027 0.000 0.975 502 N CB 1.959 40.463 38.487 0.028 0.000 1.167 502 N HN 0.555 nan 8.380 nan 0.000 0.581 503 K N 0.259 120.677 120.400 0.029 0.000 2.147 503 K HA -0.130 4.190 4.320 0.000 0.000 0.205 503 K C 1.996 178.621 176.600 0.042 0.000 1.049 503 K CA 1.141 57.446 56.287 0.031 0.000 0.936 503 K CB 0.011 32.524 32.500 0.022 0.000 0.722 503 K HN 0.471 nan 8.250 nan 0.000 0.446 504 R N 0.337 120.862 120.500 0.042 0.000 2.081 504 R HA -0.108 4.232 4.340 0.000 0.000 0.235 504 R C 1.357 177.704 176.300 0.078 0.000 1.131 504 R CA 0.582 56.710 56.100 0.047 0.000 0.960 504 R CB -0.524 29.799 30.300 0.039 0.000 0.856 504 R HN 0.133 nan 8.270 nan 0.000 0.436 508 D N 0.269 120.690 120.400 0.034 0.000 2.351 508 D HA -0.050 4.590 4.640 0.000 0.000 0.216 508 D C 0.996 177.121 176.300 -0.291 0.000 0.968 508 D CA 0.908 54.844 54.000 -0.106 0.000 0.899 508 D CB -0.154 40.577 40.800 -0.115 0.000 0.907 508 D HN 0.125 nan 8.370 nan 0.000 0.514 509 F N -0.977 118.973 119.950 0.000 0.000 2.706 509 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 509 F C 1.570 177.369 175.800 -0.001 0.000 1.096 509 F CA 0.005 58.005 58.000 -0.001 0.000 1.219 509 F CB 0.955 39.954 39.000 -0.001 0.000 1.051 509 F HN -0.051 nan 8.300 nan 0.000 0.568 510 G N 1.354 110.222 108.800 0.113 0.000 2.182 510 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 510 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 510 G C -0.443 174.504 174.900 0.078 0.000 1.042 510 G CA 0.060 45.203 45.100 0.072 0.000 0.775 510 G HN 0.119 nan 8.290 nan 0.000 0.501 511 V N 0.746 120.714 119.914 0.091 0.000 2.347 511 V HA 0.737 4.857 4.120 0.000 0.000 0.280 511 V C 0.910 177.030 176.094 0.044 0.000 1.021 511 V CA -0.440 61.897 62.300 0.062 0.000 0.847 511 V CB 1.346 33.206 31.823 0.060 0.000 0.990 511 V HN 1.172 nan 8.190 nan 0.000 0.444 512 A N 5.179 128.017 122.820 0.031 0.000 2.488 512 A HA 0.476 4.796 4.320 0.000 0.000 0.249 512 A C -0.051 177.544 177.584 0.019 0.000 1.083 512 A CA -0.080 51.970 52.037 0.023 0.000 0.768 512 A CB 0.213 19.224 19.000 0.017 0.000 1.017 512 A HN 0.727 nan 8.150 nan 0.000 0.496 513 V N 4.476 124.401 119.914 0.018 0.000 2.334 513 V HA 0.266 4.386 4.120 0.000 0.000 0.267 513 V C 0.976 177.076 176.094 0.011 0.000 1.040 513 V CA 0.074 62.383 62.300 0.015 0.000 0.866 513 V CB 0.283 32.115 31.823 0.016 0.000 1.019 513 V HN 1.090 nan 8.190 nan 0.000 0.468 514 S N 3.445 119.151 115.700 0.009 0.000 2.596 514 S HA 0.109 4.579 4.470 0.000 0.000 0.260 514 S C 1.017 175.621 174.600 0.007 0.000 1.336 514 S CA 0.189 58.393 58.200 0.007 0.000 0.993 514 S CB 0.317 63.521 63.200 0.006 0.000 0.923 514 S HN 0.699 nan 8.310 nan 0.000 0.567 515 N N 1.132 119.835 118.700 0.006 0.000 2.188 515 N HA -0.148 4.592 4.740 0.000 0.000 0.184 515 N C 1.919 177.432 175.510 0.005 0.000 1.018 515 N CA 1.387 54.440 53.050 0.005 0.000 0.858 515 N CB -0.177 38.313 38.487 0.004 0.000 0.989 515 N HN 0.897 nan 8.380 nan 0.000 0.426 516 E N 0.664 120.867 120.200 0.004 0.000 2.150 516 E HA -0.096 4.254 4.350 0.000 0.000 0.193 516 E C 1.835 178.437 176.600 0.004 0.000 0.985 516 E CA 0.864 57.267 56.400 0.004 0.000 0.814 516 E CB -0.207 29.495 29.700 0.003 0.000 0.752 516 E HN 0.077 nan 8.360 nan 0.000 0.466 517 V N 1.757 121.673 119.914 0.004 0.000 2.307 517 V HA -0.212 3.908 4.120 0.000 0.000 0.245 517 V C 2.464 178.560 176.094 0.005 0.000 1.045 517 V CA 1.974 64.276 62.300 0.004 0.000 1.024 517 V CB -0.447 31.378 31.823 0.004 0.000 0.651 517 V HN 0.241 nan 8.190 nan 0.000 0.449 518 E N 0.060 120.264 120.200 0.006 0.000 2.058 518 E HA -0.187 4.163 4.350 0.000 0.000 0.194 518 E C 2.215 178.818 176.600 0.005 0.000 0.997 518 E CA 1.351 57.755 56.400 0.006 0.000 0.801 518 E CB -0.322 29.382 29.700 0.007 0.000 0.746 518 E HN 0.514 nan 8.360 nan 0.000 0.450 519 L N 0.231 121.457 121.223 0.004 0.000 1.994 519 L HA -0.202 4.138 4.340 0.000 0.000 0.208 519 L C 2.588 179.461 176.870 0.004 0.000 1.071 519 L CA 1.385 56.228 54.840 0.004 0.000 0.745 519 L CB -0.547 41.514 42.059 0.004 0.000 0.892 519 L HN 0.075 nan 8.230 nan 0.000 0.431 520 A N -0.213 122.609 122.820 0.003 0.000 1.917 520 A HA -0.263 4.057 4.320 0.000 0.000 0.219 520 A C 2.303 179.889 177.584 0.003 0.000 1.182 520 A CA 1.986 54.025 52.037 0.003 0.000 0.633 520 A CB -0.855 18.146 19.000 0.002 0.000 0.819 520 A HN 0.452 nan 8.150 nan 0.000 0.448 521 L N -0.572 120.653 121.223 0.003 0.000 1.994 521 L HA -0.200 4.140 4.340 0.000 0.000 0.208 521 L C 2.484 179.357 176.870 0.004 0.000 1.071 521 L CA 2.162 57.004 54.840 0.004 0.000 0.745 521 L CB -0.417 41.645 42.059 0.005 0.000 0.892 521 L HN 0.508 nan 8.230 nan 0.000 0.431 522 E N -0.277 119.926 120.200 0.004 0.000 2.153 522 E HA -0.287 4.063 4.350 0.000 0.000 0.194 522 E C 2.048 178.650 176.600 0.004 0.000 0.988 522 E CA 1.247 57.650 56.400 0.004 0.000 0.811 522 E CB -0.048 29.654 29.700 0.004 0.000 0.746 522 E HN 0.444 nan 8.360 nan 0.000 0.466 523 K N 1.244 121.646 120.400 0.004 0.000 2.025 523 K HA -0.152 4.168 4.320 0.000 0.000 0.207 523 K C 2.131 178.733 176.600 0.003 0.000 1.049 523 K CA 0.932 57.221 56.287 0.003 0.000 0.933 523 K CB -0.056 32.446 32.500 0.003 0.000 0.714 523 K HN 0.047 nan 8.250 nan 0.000 0.438 524 L N 1.183 122.408 121.223 0.003 0.000 1.989 524 L HA -0.202 4.138 4.340 0.000 0.000 0.211 524 L C 2.430 179.302 176.870 0.003 0.000 1.071 524 L CA 1.695 56.537 54.840 0.003 0.000 0.749 524 L CB -0.541 41.520 42.059 0.002 0.000 0.890 524 L HN 0.283 nan 8.230 nan 0.000 0.431 525 E N -0.094 120.108 120.200 0.003 0.000 2.130 525 E HA -0.263 4.087 4.350 0.000 0.000 0.196 525 E C 2.255 178.857 176.600 0.003 0.000 0.998 525 E CA 1.060 57.462 56.400 0.004 0.000 0.806 525 E CB -0.193 29.510 29.700 0.004 0.000 0.738 525 E HN 0.367 nan 8.360 nan 0.000 0.459 526 R N 0.704 121.206 120.500 0.003 0.000 2.316 526 R HA -0.062 4.278 4.340 0.000 0.000 0.202 526 R C 0.910 177.212 176.300 0.003 0.000 1.029 526 R CA 0.537 56.639 56.100 0.003 0.000 1.018 526 R CB 0.145 30.447 30.300 0.003 0.000 0.888 526 R HN 0.176 nan 8.270 nan 0.000 0.471 527 E N -0.204 119.998 120.200 0.003 0.000 2.394 527 E HA 0.143 4.493 4.350 0.000 0.000 0.191 527 E C -0.122 176.480 176.600 0.003 0.000 1.044 527 E CA 0.182 56.584 56.400 0.003 0.000 0.939 527 E CB 0.752 30.454 29.700 0.004 0.000 1.089 527 E HN 0.287 nan 8.360 nan 0.000 0.456 528 A N 1.257 124.079 122.820 0.003 0.000 2.914 528 A HA -0.262 4.058 4.320 0.000 0.000 0.280 528 A C -0.201 177.385 177.584 0.003 0.000 1.447 528 A CA 1.134 53.173 52.037 0.003 0.000 0.759 528 A CB -1.760 17.242 19.000 0.003 0.000 1.034 528 A HN 0.228 nan 8.150 nan 0.000 0.529 529 K N -0.724 119.678 120.400 0.003 0.000 2.395 529 K HA 0.700 5.020 4.320 0.000 0.000 0.247 529 K C -0.357 176.245 176.600 0.004 0.000 0.973 529 K CA -0.596 55.693 56.287 0.003 0.000 0.828 529 K CB 1.714 34.216 32.500 0.003 0.000 1.272 529 K HN 0.196 nan 8.250 nan 0.000 0.439 530 T N 1.224 115.780 114.554 0.004 0.000 2.767 530 T HA 0.498 4.848 4.350 0.000 0.000 0.284 530 T C -0.932 173.771 174.700 0.004 0.000 0.973 530 T CA -0.555 61.548 62.100 0.006 0.000 0.996 530 T CB 1.115 69.988 68.868 0.008 0.000 0.927 530 T HN 0.611 nan 8.240 nan 0.000 0.456 531 A N 3.226 126.048 122.820 0.004 0.000 2.318 531 A HA 0.778 5.098 4.320 0.000 0.000 0.317 531 A C -0.079 177.506 177.584 0.002 0.000 1.159 531 A CA -0.766 51.272 52.037 0.002 0.000 0.799 531 A CB 0.757 19.758 19.000 0.002 0.000 1.194 531 A HN 0.826 nan 8.150 nan 0.000 0.479 532 V N 0.836 120.748 119.914 -0.002 0.000 2.667 532 V HA 0.778 4.898 4.120 0.000 0.000 0.308 532 V C -0.258 175.831 176.094 -0.009 0.000 1.048 532 V CA -0.838 61.460 62.300 -0.004 0.000 0.928 532 V CB 1.236 33.055 31.823 -0.007 0.000 1.004 532 V HN 0.681 nan 8.190 nan 0.000 0.444 533 I N 2.907 123.472 120.570 -0.008 0.000 2.428 533 I HA 0.556 4.726 4.170 0.000 0.000 0.296 533 I C -0.501 175.602 176.117 -0.023 0.000 0.985 533 I CA -0.782 60.511 61.300 -0.011 0.000 1.260 533 I CB 1.990 39.987 38.000 -0.004 0.000 1.389 533 I HN 0.449 nan 8.210 nan 0.000 0.484 534 V N 5.129 125.027 119.914 -0.026 0.000 2.409 534 V HA 0.792 4.912 4.120 0.000 0.000 0.291 534 V C -0.053 176.018 176.094 -0.037 0.000 1.020 534 V CA -0.390 61.888 62.300 -0.037 0.000 0.848 534 V CB 1.327 33.128 31.823 -0.037 0.000 0.990 534 V HN 0.862 nan 8.190 nan 0.000 0.430 535 A N 5.095 127.885 122.820 -0.050 0.000 2.469 535 A HA 0.998 5.318 4.320 0.000 0.000 0.299 535 A C -0.695 176.854 177.584 -0.058 0.000 1.098 535 A CA -0.914 51.096 52.037 -0.046 0.000 0.737 535 A CB 2.115 21.091 19.000 -0.041 0.000 1.312 535 A HN 0.798 nan 8.150 nan 0.000 0.414 536 R N 1.276 121.750 120.500 -0.043 0.000 2.564 536 R HA 0.387 4.727 4.340 0.000 0.000 0.284 536 R C -0.911 175.372 176.300 -0.029 0.000 1.031 536 R CA -0.479 55.596 56.100 -0.043 0.000 0.904 536 R CB 0.760 31.039 30.300 -0.035 0.000 1.199 536 R HN 0.831 nan 8.270 nan 0.000 0.443 537 N N 2.749 121.432 118.700 -0.029 0.000 2.714 537 N HA -0.224 4.516 4.740 0.000 0.000 0.252 537 N C 0.511 176.020 175.510 -0.003 0.000 1.014 537 N CA 1.764 54.806 53.050 -0.013 0.000 0.735 537 N CB -0.849 37.633 38.487 -0.009 0.000 0.924 537 N HN 1.102 nan 8.380 nan 0.000 0.540 538 G N -0.839 107.960 108.800 -0.002 0.000 2.205 538 G HA2 -0.365 3.595 3.960 0.000 0.000 0.261 538 G HA3 -0.365 3.595 3.960 0.000 0.000 0.261 538 G C 0.082 174.986 174.900 0.007 0.000 0.980 538 G CA 0.683 45.791 45.100 0.013 0.000 0.632 538 G HN 0.691 nan 8.290 nan 0.000 0.533 539 R N 0.134 120.632 120.500 -0.003 0.000 2.562 539 R HA 0.599 4.939 4.340 0.000 0.000 0.298 539 R C 0.045 176.339 176.300 -0.009 0.000 0.961 539 R CA -0.646 55.453 56.100 -0.003 0.000 0.881 539 R CB 1.589 31.888 30.300 -0.003 0.000 1.159 539 R HN 0.059 nan 8.270 nan 0.000 0.450 540 V N 4.469 124.379 119.914 -0.006 0.000 2.572 540 V HA 0.021 4.141 4.120 0.000 0.000 0.291 540 V C 0.971 177.059 176.094 -0.010 0.000 1.039 540 V CA 0.251 62.546 62.300 -0.009 0.000 1.055 540 V CB 1.420 33.241 31.823 -0.003 0.000 0.969 540 V HN 0.887 nan 8.190 nan 0.000 0.482 541 E N 2.479 122.670 120.200 -0.015 0.000 2.201 541 E HA 0.288 4.638 4.350 0.000 0.000 0.193 541 E C 0.799 177.391 176.600 -0.012 0.000 0.957 541 E CA 0.963 57.354 56.400 -0.014 0.000 0.858 541 E CB 1.208 30.896 29.700 -0.020 0.000 0.816 541 E HN 0.932 nan 8.360 nan 0.000 0.475 542 G N 0.094 108.885 108.800 -0.014 0.000 2.323 542 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 542 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 542 G C -1.574 173.318 174.900 -0.014 0.000 1.278 542 G CA -0.836 44.257 45.100 -0.012 0.000 0.860 542 G HN -0.010 nan 8.290 nan 0.000 0.504 543 I N 0.260 120.822 120.570 -0.013 0.000 2.608 543 I HA 0.586 4.756 4.170 0.000 0.000 0.295 543 I C -0.647 175.460 176.117 -0.017 0.000 1.049 543 I CA -0.877 60.416 61.300 -0.013 0.000 1.063 543 I CB 2.399 40.395 38.000 -0.007 0.000 1.248 543 I HN 0.309 nan 8.210 nan 0.000 0.424 544 I N 4.187 124.746 120.570 -0.019 0.000 2.466 544 I HA 0.619 4.789 4.170 0.000 0.000 0.289 544 I C -0.283 175.825 176.117 -0.016 0.000 1.026 544 I CA -0.569 60.717 61.300 -0.024 0.000 1.078 544 I CB 2.035 40.014 38.000 -0.035 0.000 1.249 544 I HN 0.598 nan 8.210 nan 0.000 0.429 545 A N 6.217 129.029 122.820 -0.013 0.000 2.337 545 A HA 0.893 5.213 4.320 0.000 0.000 0.329 545 A C -0.879 176.701 177.584 -0.007 0.000 1.146 545 A CA -0.502 51.531 52.037 -0.007 0.000 0.800 545 A CB 1.560 20.558 19.000 -0.003 0.000 1.220 545 A HN 0.444 nan 8.150 nan 0.000 0.472 546 V N 0.775 120.688 119.914 -0.003 0.000 2.876 546 V HA 0.781 4.901 4.120 0.000 0.000 0.312 546 V C 0.009 176.104 176.094 0.003 0.000 1.085 546 V CA -0.416 61.884 62.300 -0.001 0.000 0.945 546 V CB 2.196 34.019 31.823 0.000 0.000 1.017 546 V HN 1.008 nan 8.190 nan 0.000 0.428 547 S N 1.507 117.209 115.700 0.003 0.000 2.569 547 S HA 0.626 5.096 4.470 0.000 0.000 0.280 547 S C -1.918 172.685 174.600 0.005 0.000 1.111 547 S CA -0.502 57.700 58.200 0.004 0.000 0.887 547 S CB 1.870 65.072 63.200 0.004 0.000 1.095 547 S HN 0.852 nan 8.310 nan 0.000 0.476 548 D N 2.297 122.699 120.400 0.004 0.000 2.389 548 D HA 0.373 5.013 4.640 0.000 0.000 0.256 548 D C 0.209 176.510 176.300 0.003 0.000 1.239 548 D CA -0.061 53.941 54.000 0.004 0.000 0.925 548 D CB 1.212 42.014 40.800 0.004 0.000 1.145 548 D HN 0.525 nan 8.370 nan 0.000 0.542 549 T N 0.000 114.556 114.554 0.004 0.000 3.816 549 T HA 0.000 4.350 4.350 0.000 0.000 0.228 549 T CA 0.000 62.102 62.100 0.003 0.000 1.349 549 T CB 0.000 68.870 68.868 0.004 0.000 0.612 549 T HN 0.000 nan 8.240 nan 0.000 0.658