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 1znv_1_D DATA FIRST_RESID 450 DATA SEQUENCE PGKATGKGKP VNNKWLNNAG KDLGSPVPDR IANKLRDKEF KSFDDFRKKF DATA SEQUENCE WEEVSKDPEL SKQFSRNNND RMKVGKAPKT RTQDVSGKRT SFELHEEXXX DATA SEQUENCE XXXXXVYDMD NISVVTPKRH IDIHRGK 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 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P C 0.000 177.524 177.300 0.373 0.000 1.155 450 P CA 0.000 63.271 63.100 0.285 0.000 0.800 450 P CB 0.000 31.795 31.700 0.159 0.000 0.726 451 G N -0.421 108.582 108.800 0.338 0.000 2.371 451 G HA2 0.407 4.367 3.960 -0.000 0.000 0.663 451 G HA3 0.407 4.367 3.960 -0.000 0.000 0.663 451 G C -1.865 173.273 174.900 0.398 0.000 1.311 451 G CA -0.897 44.398 45.100 0.324 0.000 0.985 451 G HN 0.552 nan 8.290 nan 0.000 0.566 452 K N -0.273 120.315 120.400 0.315 0.000 2.208 452 K HA 0.850 5.169 4.320 -0.000 0.000 0.247 452 K C 0.448 177.256 176.600 0.347 0.000 0.953 452 K CA 0.238 56.680 56.287 0.257 0.000 0.837 452 K CB 1.936 34.506 32.500 0.117 0.000 1.131 452 K HN 1.274 nan 8.250 nan 0.000 0.431 453 A N 0.932 123.957 122.820 0.341 0.000 2.366 453 A HA 0.539 4.859 4.320 -0.000 0.000 0.272 453 A C -0.160 177.533 177.584 0.182 0.000 1.135 453 A CA 0.011 52.225 52.037 0.294 0.000 0.804 453 A CB 0.440 19.720 19.000 0.468 0.000 1.064 453 A HN 0.539 nan 8.150 nan 0.000 0.499 454 T N 0.486 115.113 114.554 0.121 0.000 2.883 454 T HA 0.776 5.126 4.350 -0.000 0.000 0.296 454 T C -0.179 174.558 174.700 0.062 0.000 1.117 454 T CA 0.671 62.820 62.100 0.082 0.000 1.006 454 T CB 1.413 70.315 68.868 0.056 0.000 1.191 454 T HN 2.598 nan 8.240 nan 0.000 0.508 455 G N 1.634 110.464 108.800 0.051 0.000 2.392 455 G HA2 0.083 4.043 3.960 -0.000 0.000 0.677 455 G HA3 0.083 4.043 3.960 -0.000 0.000 0.677 455 G C -0.211 174.715 174.900 0.044 0.000 1.334 455 G CA 0.243 45.368 45.100 0.042 0.000 0.961 455 G HN 0.843 nan 8.290 nan 0.000 0.616 456 K N -0.325 120.096 120.400 0.035 0.000 2.399 456 K HA 0.455 4.775 4.320 -0.000 0.000 0.196 456 K C 1.440 178.058 176.600 0.030 0.000 1.103 456 K CA 1.491 57.795 56.287 0.029 0.000 0.986 456 K CB 0.072 32.584 32.500 0.020 0.000 0.952 456 K HN 2.458 nan 8.250 nan 0.000 0.541 457 G N 1.721 110.545 108.800 0.039 0.000 2.697 457 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.240 457 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.240 457 G C -1.064 173.855 174.900 0.032 0.000 1.346 457 G CA -0.174 44.953 45.100 0.045 0.000 0.887 457 G HN 0.274 nan 8.290 nan 0.000 0.569 458 K N 0.691 121.110 120.400 0.031 0.000 2.482 458 K HA 0.568 4.888 4.320 -0.000 0.000 0.257 458 K C -2.615 173.983 176.600 -0.002 0.000 0.969 458 K CA -1.662 54.639 56.287 0.023 0.000 0.842 458 K CB 3.107 35.636 32.500 0.048 0.000 1.359 458 K HN 0.469 nan 8.250 nan 0.000 0.441 459 P HA 0.072 nan 4.420 nan 0.000 0.275 459 P C -0.654 176.640 177.300 -0.009 0.000 1.228 459 P CA -0.357 62.729 63.100 -0.024 0.000 0.786 459 P CB 0.975 32.668 31.700 -0.013 0.000 0.927 460 V N 0.385 120.276 119.914 -0.038 0.000 3.040 460 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 460 V C 0.165 176.270 176.094 0.018 0.000 1.115 460 V CA -1.113 61.195 62.300 0.014 0.000 0.998 460 V CB 1.571 33.383 31.823 -0.019 0.000 1.042 460 V HN 0.746 nan 8.190 nan 0.000 0.433 461 N N 1.471 120.210 118.700 0.065 0.000 2.452 461 N HA 0.208 4.948 4.740 -0.000 0.000 0.296 461 N C 0.263 175.808 175.510 0.059 0.000 1.304 461 N CA -0.219 52.859 53.050 0.047 0.000 0.956 461 N CB 0.174 38.689 38.487 0.046 0.000 1.106 461 N HN 0.837 nan 8.380 nan 0.000 0.555 462 N N -0.582 118.142 118.700 0.040 0.000 2.362 462 N HA 0.012 4.752 4.740 -0.000 0.000 0.211 462 N C -0.561 174.966 175.510 0.029 0.000 1.170 462 N CA 0.153 53.223 53.050 0.033 0.000 0.828 462 N CB 0.070 38.565 38.487 0.013 0.000 1.034 462 N HN 0.413 nan 8.380 nan 0.000 0.475 463 K N -0.163 120.272 120.400 0.060 0.000 3.054 463 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 463 K C 0.159 176.815 176.600 0.094 0.000 1.126 463 K CA -0.558 55.750 56.287 0.034 0.000 1.023 463 K CB -0.459 32.051 32.500 0.017 0.000 0.722 463 K HN 0.094 nan 8.250 nan 0.000 0.441 464 W N 1.471 122.737 121.300 -0.057 0.000 2.290 464 W HA -0.234 4.426 4.660 -0.000 0.000 0.323 464 W C 0.721 177.224 176.519 -0.027 0.000 1.260 464 W CA 1.748 59.079 57.345 -0.023 0.000 1.266 464 W CB -0.248 29.218 29.460 0.011 0.000 1.149 464 W HN 0.159 nan 8.180 nan 0.000 0.482 465 L N 0.953 121.985 121.223 -0.319 0.000 2.629 465 L HA 0.069 4.409 4.340 -0.000 0.000 0.230 465 L C 1.717 178.463 176.870 -0.207 0.000 1.151 465 L CA 0.076 54.609 54.840 -0.511 0.000 0.924 465 L CB -1.031 40.561 42.059 -0.779 0.000 1.137 465 L HN 0.135 nan 8.230 nan 0.000 0.457 466 N N 1.479 120.119 118.700 -0.100 0.000 2.364 466 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 466 N C 0.921 176.423 175.510 -0.013 0.000 1.022 466 N CA 1.063 54.092 53.050 -0.035 0.000 0.883 466 N CB 0.096 38.575 38.487 -0.014 0.000 0.965 466 N HN 0.556 nan 8.380 nan 0.000 0.438 467 N N 0.171 118.857 118.700 -0.025 0.000 2.273 467 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 467 N C 0.760 176.268 175.510 -0.002 0.000 1.134 467 N CA -0.076 52.973 53.050 -0.002 0.000 0.856 467 N CB 0.299 38.792 38.487 0.010 0.000 1.068 467 N HN -0.023 nan 8.380 nan 0.000 0.510 468 A N 0.470 123.285 122.820 -0.008 0.000 2.067 468 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 468 A C 1.907 179.543 177.584 0.087 0.000 1.158 468 A CA 1.231 53.289 52.037 0.036 0.000 0.661 468 A CB -0.698 18.361 19.000 0.098 0.000 0.801 468 A HN 0.400 nan 8.150 nan 0.000 0.452 469 G N -0.997 107.847 108.800 0.074 0.000 3.371 469 G HA2 0.348 4.307 3.960 -0.000 0.000 0.248 469 G HA3 0.348 4.307 3.960 -0.000 0.000 0.248 469 G C 0.250 175.166 174.900 0.025 0.000 1.161 469 G CA 0.050 45.182 45.100 0.053 0.000 0.796 469 G HN 0.426 nan 8.290 nan 0.000 0.539 470 K N 0.507 120.919 120.400 0.019 0.000 2.469 470 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 470 K C -0.285 176.317 176.600 0.004 0.000 0.939 470 K CA -0.585 55.708 56.287 0.009 0.000 0.812 470 K CB 1.755 34.262 32.500 0.012 0.000 1.301 470 K HN -0.014 nan 8.250 nan 0.000 0.433 471 D N 1.044 121.443 120.400 -0.003 0.000 3.608 471 D HA -0.311 4.329 4.640 -0.000 0.000 0.152 471 D C 0.696 176.988 176.300 -0.015 0.000 0.971 471 D CA 1.702 55.699 54.000 -0.005 0.000 1.072 471 D CB -0.464 40.341 40.800 0.009 0.000 0.507 471 D HN 0.568 nan 8.370 nan 0.000 0.520 472 L N 1.791 123.019 121.223 0.007 0.000 2.741 472 L HA 0.393 4.733 4.340 -0.000 0.000 0.237 472 L C 1.541 178.432 176.870 0.035 0.000 1.178 472 L CA 0.480 55.334 54.840 0.022 0.000 0.973 472 L CB -0.328 41.772 42.059 0.068 0.000 1.255 472 L HN 0.713 nan 8.230 nan 0.000 0.498 473 G N 0.304 109.116 108.800 0.019 0.000 2.598 473 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 473 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 473 G C -0.271 174.645 174.900 0.026 0.000 1.302 473 G CA -0.338 44.773 45.100 0.019 0.000 0.903 473 G HN 0.244 nan 8.290 nan 0.000 0.575 474 S N 3.240 118.938 115.700 -0.003 0.000 2.541 474 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 474 S C -1.806 172.902 174.600 0.180 0.000 1.196 474 S CA -0.387 57.838 58.200 0.042 0.000 1.062 474 S CB 2.155 65.233 63.200 -0.204 0.000 1.009 474 S HN 0.794 nan 8.310 nan 0.000 0.502 475 P HA 0.230 nan 4.420 nan 0.000 0.277 475 P C -0.736 176.793 177.300 0.382 0.000 1.271 475 P CA -0.528 62.722 63.100 0.250 0.000 0.795 475 P CB 0.512 32.316 31.700 0.174 0.000 1.101 476 V N 2.527 122.587 119.914 0.243 0.000 2.479 476 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 476 V C -1.894 174.266 176.094 0.111 0.000 1.031 476 V CA -1.171 61.282 62.300 0.255 0.000 1.038 476 V CB -0.090 31.841 31.823 0.179 0.000 0.981 476 V HN 0.555 nan 8.190 nan 0.000 0.478 477 P HA 0.053 nan 4.420 nan 0.000 0.266 477 P C 0.244 177.475 177.300 -0.114 0.000 1.195 477 P CA -0.126 62.832 63.100 -0.236 0.000 0.768 477 P CB 0.515 31.872 31.700 -0.572 0.000 0.838 478 D N 3.697 124.047 120.400 -0.084 0.000 2.117 478 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 478 D C 1.389 177.654 176.300 -0.059 0.000 0.987 478 D CA 1.650 55.623 54.000 -0.045 0.000 0.829 478 D CB -0.591 40.190 40.800 -0.032 0.000 0.961 478 D HN 0.314 nan 8.370 nan 0.000 0.460 479 R N -0.191 120.250 120.500 -0.098 0.000 2.096 479 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 479 R C 2.287 178.525 176.300 -0.104 0.000 1.127 479 R CA 0.824 56.866 56.100 -0.096 0.000 0.968 479 R CB -0.211 30.018 30.300 -0.118 0.000 0.861 479 R HN 0.251 nan 8.270 nan 0.000 0.440 480 I N 0.728 121.209 120.570 -0.148 0.000 2.252 480 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 480 I C 2.527 178.623 176.117 -0.034 0.000 1.102 480 I CA 1.196 62.405 61.300 -0.151 0.000 1.385 480 I CB -1.385 36.461 38.000 -0.257 0.000 1.064 480 I HN 0.122 nan 8.210 nan 0.000 0.414 481 A N 1.190 124.017 122.820 0.012 0.000 1.940 481 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 481 A C 2.034 179.647 177.584 0.049 0.000 1.176 481 A CA 1.762 53.839 52.037 0.067 0.000 0.631 481 A CB -0.703 18.334 19.000 0.061 0.000 0.814 481 A HN 0.430 nan 8.150 nan 0.000 0.446 482 N N -0.096 118.611 118.700 0.012 0.000 2.223 482 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 482 N C 1.526 177.043 175.510 0.012 0.000 1.016 482 N CA 1.049 54.104 53.050 0.008 0.000 0.863 482 N CB -0.171 38.309 38.487 -0.011 0.000 0.983 482 N HN 0.379 nan 8.380 nan 0.000 0.429 483 K N 0.604 121.005 120.400 0.001 0.000 2.167 483 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 483 K C 1.900 178.529 176.600 0.050 0.000 1.052 483 K CA 0.357 56.646 56.287 0.002 0.000 0.956 483 K CB 0.046 32.524 32.500 -0.038 0.000 0.735 483 K HN 0.239 nan 8.250 nan 0.000 0.451 484 L N 0.101 121.383 121.223 0.098 0.000 2.416 484 L HA 0.119 4.459 4.340 -0.000 0.000 0.216 484 L C 1.277 178.283 176.870 0.226 0.000 1.098 484 L CA -0.150 54.821 54.840 0.218 0.000 0.840 484 L CB -0.065 42.166 42.059 0.287 0.000 0.981 484 L HN 0.036 nan 8.230 nan 0.000 0.462 485 R N 1.608 122.196 120.500 0.146 0.000 2.583 485 R HA -0.121 4.219 4.340 -0.000 0.000 0.274 485 R C -0.190 176.162 176.300 0.087 0.000 0.998 485 R CA 0.633 56.804 56.100 0.119 0.000 1.081 485 R CB 0.111 30.456 30.300 0.075 0.000 0.940 485 R HN 0.206 nan 8.270 nan 0.000 0.413 486 D N 1.497 121.948 120.400 0.085 0.000 2.981 486 D HA -0.166 4.474 4.640 -0.000 0.000 0.223 486 D C -0.976 175.325 176.300 0.002 0.000 1.151 486 D CA 1.235 55.261 54.000 0.044 0.000 0.827 486 D CB -0.584 40.230 40.800 0.023 0.000 1.101 486 D HN 0.570 nan 8.370 nan 0.000 0.426 487 K N 0.647 121.047 120.400 0.000 0.000 2.203 487 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 487 K C 0.541 176.905 176.600 -0.393 0.000 0.944 487 K CA -0.841 55.319 56.287 -0.212 0.000 0.829 487 K CB 1.885 34.224 32.500 -0.267 0.000 1.125 487 K HN -0.008 nan 8.250 nan 0.000 0.430 488 E N 2.734 122.631 120.200 -0.503 0.000 2.266 488 E HA 0.301 4.651 4.350 -0.000 0.000 0.277 488 E C -1.057 175.101 176.600 -0.738 0.000 1.018 488 E CA -0.292 55.874 56.400 -0.390 0.000 0.840 488 E CB 0.620 30.215 29.700 -0.176 0.000 1.082 488 E HN 0.273 nan 8.360 nan 0.000 0.395 489 F N 1.154 121.093 119.950 -0.018 0.000 2.569 489 F HA 0.344 4.871 4.527 -0.000 0.000 0.312 489 F C 1.365 177.187 175.800 0.036 0.000 1.109 489 F CA -0.955 57.003 58.000 -0.070 0.000 0.919 489 F CB 2.166 40.983 39.000 -0.305 0.000 1.211 489 F HN 0.353 nan 8.300 nan 0.000 0.446 490 K N 0.699 121.228 120.400 0.216 0.000 2.057 490 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 490 K C 0.454 177.204 176.600 0.250 0.000 1.049 490 K CA 1.476 57.875 56.287 0.187 0.000 0.931 490 K CB 0.052 32.632 32.500 0.134 0.000 0.714 490 K HN 0.705 nan 8.250 nan 0.000 0.440 491 S N -1.987 113.877 115.700 0.273 0.000 2.705 491 S HA 0.215 4.685 4.470 -0.000 0.000 0.280 491 S C 0.306 175.123 174.600 0.360 0.000 1.174 491 S CA -0.945 57.457 58.200 0.337 0.000 0.823 491 S CB 0.408 63.754 63.200 0.243 0.000 1.162 491 S HN 0.065 nan 8.310 nan 0.000 0.487 492 F N 1.850 121.989 119.950 0.316 0.000 2.186 492 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 492 F C 2.263 178.175 175.800 0.187 0.000 1.090 492 F CA 2.201 60.390 58.000 0.315 0.000 1.307 492 F CB -0.273 38.886 39.000 0.266 0.000 1.019 492 F HN 0.903 nan 8.300 nan 0.000 0.489 493 D N -0.282 120.250 120.400 0.219 0.000 2.149 493 D HA -0.261 4.379 4.640 -0.000 0.000 0.198 493 D C 1.591 177.891 176.300 -0.000 0.000 0.990 493 D CA 1.723 55.786 54.000 0.105 0.000 0.839 493 D CB -0.326 40.565 40.800 0.151 0.000 0.948 493 D HN 0.419 nan 8.370 nan 0.000 0.460 494 D N -0.980 119.437 120.400 0.029 0.000 2.117 494 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 494 D C 1.945 178.149 176.300 -0.161 0.000 0.982 494 D CA 0.744 54.766 54.000 0.037 0.000 0.828 494 D CB -0.400 40.503 40.800 0.171 0.000 0.967 494 D HN 0.231 nan 8.370 nan 0.000 0.464 495 F N 1.181 120.747 119.950 -0.640 0.000 2.102 495 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 495 F C 2.253 177.580 175.800 -0.787 0.000 1.105 495 F CA 1.257 58.459 58.000 -1.330 0.000 1.239 495 F CB -0.284 37.818 39.000 -1.497 0.000 0.991 495 F HN -0.179 nan 8.300 nan 0.000 0.474 496 R N 1.278 121.332 120.500 -0.743 0.000 2.091 496 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 496 R C 2.172 178.331 176.300 -0.235 0.000 1.136 496 R CA 2.003 57.773 56.100 -0.549 0.000 0.959 496 R CB -0.520 29.630 30.300 -0.249 0.000 0.856 496 R HN 0.362 nan 8.270 nan 0.000 0.437 497 K N 0.135 120.458 120.400 -0.129 0.000 2.026 497 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 497 K C 2.237 178.799 176.600 -0.063 0.000 1.048 497 K CA 1.040 57.327 56.287 -0.000 0.000 0.929 497 K CB -0.127 32.383 32.500 0.016 0.000 0.713 497 K HN -0.032 nan 8.250 nan 0.000 0.439 498 K N 0.753 121.049 120.400 -0.174 0.000 2.057 498 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 498 K C 1.980 178.427 176.600 -0.256 0.000 1.049 498 K CA 1.186 57.386 56.287 -0.144 0.000 0.931 498 K CB -0.423 32.063 32.500 -0.022 0.000 0.714 498 K HN 0.071 nan 8.250 nan 0.000 0.440 499 F N 0.011 119.551 119.950 -0.684 0.000 2.025 499 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 499 F C 2.033 177.531 175.800 -0.503 0.000 1.132 499 F CA 2.019 59.559 58.000 -0.767 0.000 1.191 499 F CB -0.789 37.492 39.000 -1.199 0.000 0.963 499 F HN 0.084 nan 8.300 nan 0.000 0.481 500 W N 0.844 122.004 121.300 -0.233 0.000 2.374 500 W HA -0.125 4.535 4.660 -0.000 0.000 0.288 500 W C 2.439 178.800 176.519 -0.264 0.000 1.218 500 W CA 1.201 58.385 57.345 -0.267 0.000 1.245 500 W CB -0.473 28.935 29.460 -0.088 0.000 1.126 500 W HN 0.115 nan 8.180 nan 0.000 0.545 501 E N 0.125 120.318 120.200 -0.011 0.000 2.110 501 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 501 E C 1.999 178.534 176.600 -0.108 0.000 0.988 501 E CA 1.054 57.429 56.400 -0.042 0.000 0.804 501 E CB -0.178 29.503 29.700 -0.031 0.000 0.745 501 E HN 0.201 nan 8.360 nan 0.000 0.458 502 E N 0.453 120.537 120.200 -0.194 0.000 2.106 502 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 502 E C 2.303 178.749 176.600 -0.257 0.000 0.984 502 E CA 0.559 56.829 56.400 -0.218 0.000 0.806 502 E CB -0.180 29.364 29.700 -0.259 0.000 0.750 502 E HN 0.104 nan 8.360 nan 0.000 0.458 503 V N 1.834 121.529 119.914 -0.365 0.000 2.287 503 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 503 V C 2.596 178.610 176.094 -0.133 0.000 1.053 503 V CA 2.086 64.204 62.300 -0.303 0.000 1.027 503 V CB -0.875 30.785 31.823 -0.273 0.000 0.646 503 V HN 0.346 nan 8.190 nan 0.000 0.447 504 S N -0.296 115.348 115.700 -0.093 0.000 2.442 504 S HA -0.209 4.261 4.470 -0.000 0.000 0.236 504 S C 1.818 176.392 174.600 -0.044 0.000 1.007 504 S CA 1.418 59.585 58.200 -0.055 0.000 0.965 504 S CB -0.399 62.774 63.200 -0.045 0.000 0.773 504 S HN 0.659 nan 8.310 nan 0.000 0.504 505 K N 0.690 121.050 120.400 -0.067 0.000 2.379 505 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 505 K C 0.086 176.650 176.600 -0.059 0.000 1.031 505 K CA 0.210 56.464 56.287 -0.056 0.000 1.037 505 K CB 0.064 32.527 32.500 -0.061 0.000 0.824 505 K HN 0.364 nan 8.250 nan 0.000 0.516 506 D N 1.528 121.881 120.400 -0.078 0.000 2.393 506 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 506 D C -2.051 174.227 176.300 -0.037 0.000 1.192 506 D CA -2.273 51.680 54.000 -0.079 0.000 0.882 506 D CB 1.557 42.275 40.800 -0.136 0.000 1.038 506 D HN -0.135 nan 8.370 nan 0.000 0.499 507 P HA -0.165 nan 4.420 nan 0.000 0.216 507 P C 1.020 178.326 177.300 0.010 0.000 1.154 507 P CA 0.957 64.056 63.100 -0.001 0.000 0.865 507 P CB 0.446 32.141 31.700 -0.008 0.000 0.789 508 E N -1.101 119.093 120.200 -0.011 0.000 2.208 508 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 508 E C 1.981 178.593 176.600 0.020 0.000 0.988 508 E CA 0.811 57.207 56.400 -0.006 0.000 0.828 508 E CB -0.418 29.263 29.700 -0.032 0.000 0.763 508 E HN 0.338 nan 8.360 nan 0.000 0.478 509 L N 0.359 121.597 121.223 0.025 0.000 2.200 509 L HA -0.039 4.301 4.340 -0.000 0.000 0.200 509 L C 2.534 179.592 176.870 0.313 0.000 1.072 509 L CA 0.947 55.866 54.840 0.131 0.000 0.787 509 L CB -0.516 41.546 42.059 0.005 0.000 0.957 509 L HN 0.055 nan 8.230 nan 0.000 0.459 510 S N 1.255 117.080 115.700 0.208 0.000 2.383 510 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 510 S C 1.914 176.669 174.600 0.257 0.000 1.030 510 S CA 1.536 59.886 58.200 0.249 0.000 1.002 510 S CB -0.555 62.706 63.200 0.102 0.000 0.829 510 S HN 0.544 nan 8.310 nan 0.000 0.467 511 K N 1.031 121.522 120.400 0.150 0.000 2.360 511 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 511 K C 1.647 178.291 176.600 0.075 0.000 1.046 511 K CA 1.250 57.595 56.287 0.097 0.000 0.945 511 K CB -0.364 32.167 32.500 0.052 0.000 0.750 511 K HN 0.518 nan 8.250 nan 0.000 0.464 512 Q N 0.087 119.930 119.800 0.073 0.000 2.365 512 Q HA 0.163 4.503 4.340 -0.000 0.000 0.203 512 Q C -0.745 175.008 176.000 -0.411 0.000 0.929 512 Q CA 0.091 55.802 55.803 -0.155 0.000 0.948 512 Q CB 0.075 28.675 28.738 -0.229 0.000 1.043 512 Q HN 0.194 nan 8.270 nan 0.000 0.505 513 F N -0.157 119.835 119.950 0.071 0.000 2.577 513 F HA 0.271 4.798 4.527 -0.000 0.000 0.318 513 F C 0.596 176.421 175.800 0.042 0.000 1.065 513 F CA -1.279 56.758 58.000 0.063 0.000 0.929 513 F CB 1.426 40.470 39.000 0.073 0.000 1.237 513 F HN -0.165 nan 8.300 nan 0.000 0.468 514 S N 1.140 116.976 115.700 0.226 0.000 2.596 514 S HA 0.298 4.768 4.470 -0.000 0.000 0.260 514 S C 1.146 175.815 174.600 0.115 0.000 1.336 514 S CA -0.573 57.703 58.200 0.128 0.000 0.993 514 S CB 0.850 64.107 63.200 0.094 0.000 0.923 514 S HN 0.740 nan 8.310 nan 0.000 0.567 515 R N 0.867 121.409 120.500 0.071 0.000 2.081 515 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 515 R C 2.075 178.398 176.300 0.037 0.000 1.131 515 R CA 1.914 58.044 56.100 0.050 0.000 0.960 515 R CB -0.750 29.570 30.300 0.033 0.000 0.856 515 R HN 0.692 nan 8.270 nan 0.000 0.436 516 N N 0.366 119.087 118.700 0.034 0.000 2.166 516 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 516 N C 1.408 176.923 175.510 0.009 0.000 1.019 516 N CA 1.054 54.114 53.050 0.017 0.000 0.856 516 N CB -0.153 38.343 38.487 0.015 0.000 0.993 516 N HN 0.150 nan 8.380 nan 0.000 0.426 517 N N 0.355 119.078 118.700 0.038 0.000 2.270 517 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 517 N C 1.048 176.523 175.510 -0.057 0.000 1.016 517 N CA 0.693 53.748 53.050 0.008 0.000 0.870 517 N CB -0.302 38.260 38.487 0.126 0.000 0.979 517 N HN 0.324 nan 8.380 nan 0.000 0.431 518 N N 0.598 119.298 118.700 -0.001 0.000 2.166 518 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 518 N C 0.919 176.404 175.510 -0.042 0.000 1.019 518 N CA 1.009 54.042 53.050 -0.028 0.000 0.856 518 N CB 0.036 38.541 38.487 0.030 0.000 0.993 518 N HN 0.160 nan 8.380 nan 0.000 0.426 519 D N 0.356 120.741 120.400 -0.025 0.000 2.144 519 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 519 D C 1.885 178.158 176.300 -0.045 0.000 0.984 519 D CA 0.884 54.868 54.000 -0.026 0.000 0.834 519 D CB -0.065 40.725 40.800 -0.016 0.000 0.955 519 D HN 0.264 nan 8.370 nan 0.000 0.465 520 R N -0.058 120.401 120.500 -0.068 0.000 2.080 520 R HA -0.033 4.307 4.340 -0.000 0.000 0.236 520 R C 2.516 178.750 176.300 -0.109 0.000 1.137 520 R CA 1.160 57.203 56.100 -0.095 0.000 0.943 520 R CB -0.278 29.940 30.300 -0.137 0.000 0.846 520 R HN 0.234 nan 8.270 nan 0.000 0.431 521 M N 0.375 119.890 119.600 -0.141 0.000 2.213 521 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 521 M C 2.176 178.465 176.300 -0.020 0.000 1.062 521 M CA 1.310 56.557 55.300 -0.088 0.000 1.105 521 M CB -0.190 32.339 32.600 -0.118 0.000 1.385 521 M HN -0.106 nan 8.290 nan 0.000 0.417 522 K N 1.093 121.472 120.400 -0.035 0.000 2.211 522 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 522 K C 1.299 177.894 176.600 -0.009 0.000 1.047 522 K CA 1.228 57.503 56.287 -0.020 0.000 0.935 522 K CB -0.308 32.180 32.500 -0.020 0.000 0.728 522 K HN 0.396 nan 8.250 nan 0.000 0.452 523 V N -3.684 116.224 119.914 -0.009 0.000 3.444 523 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 523 V C 0.928 177.031 176.094 0.015 0.000 1.371 523 V CA 0.264 62.564 62.300 -0.000 0.000 1.141 523 V CB -0.260 31.560 31.823 -0.006 0.000 1.037 523 V HN 0.295 nan 8.190 nan 0.000 0.433 524 G N 0.336 109.157 108.800 0.035 0.000 2.157 524 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 524 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 524 G C 0.113 175.076 174.900 0.105 0.000 0.979 524 G CA 0.340 45.493 45.100 0.088 0.000 0.650 524 G HN 0.614 nan 8.290 nan 0.000 0.529 525 K N 0.481 120.877 120.400 -0.006 0.000 2.110 525 K HA 0.704 5.023 4.320 -0.000 0.000 0.263 525 K C 0.713 177.073 176.600 -0.400 0.000 0.975 525 K CA -0.036 56.192 56.287 -0.099 0.000 0.895 525 K CB 1.608 34.054 32.500 -0.091 0.000 1.060 525 K HN 0.456 nan 8.250 nan 0.000 0.448 526 A N 3.811 126.283 122.820 -0.579 0.000 2.407 526 A HA 0.263 4.583 4.320 -0.000 0.000 0.248 526 A C -2.120 175.040 177.584 -0.707 0.000 1.082 526 A CA -1.107 50.219 52.037 -1.185 0.000 0.785 526 A CB -0.388 18.284 19.000 -0.547 0.000 1.020 526 A HN 0.411 nan 8.150 nan 0.000 0.489 527 P HA 0.121 nan 4.420 nan 0.000 0.272 527 P C -0.604 176.638 177.300 -0.097 0.000 1.223 527 P CA -0.259 62.666 63.100 -0.291 0.000 0.784 527 P CB 0.488 32.062 31.700 -0.211 0.000 0.923 528 K N 1.067 121.425 120.400 -0.071 0.000 2.295 528 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 528 K C 0.922 177.428 176.600 -0.157 0.000 1.011 528 K CA 0.148 56.365 56.287 -0.117 0.000 0.953 528 K CB 0.296 32.755 32.500 -0.069 0.000 0.956 528 K HN 0.564 nan 8.250 nan 0.000 0.477 529 T N -0.424 113.906 114.554 -0.373 0.000 2.849 529 T HA 0.376 4.726 4.350 -0.000 0.000 0.276 529 T C 0.536 175.125 174.700 -0.185 0.000 0.971 529 T CA -0.796 61.001 62.100 -0.506 0.000 0.949 529 T CB 0.967 69.386 68.868 -0.748 0.000 1.093 529 T HN 0.403 nan 8.240 nan 0.000 0.545 530 R N 0.216 120.650 120.500 -0.111 0.000 2.641 530 R HA 0.229 4.569 4.340 -0.000 0.000 0.269 530 R C 1.713 177.971 176.300 -0.069 0.000 1.074 530 R CA -0.059 56.012 56.100 -0.049 0.000 1.133 530 R CB 0.066 30.358 30.300 -0.014 0.000 1.029 530 R HN 0.777 nan 8.270 nan 0.000 0.488 531 T N 1.723 116.249 114.554 -0.047 0.000 2.685 531 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 531 T C 1.659 176.332 174.700 -0.045 0.000 1.034 531 T CA 2.006 64.079 62.100 -0.045 0.000 1.149 531 T CB -0.155 68.695 68.868 -0.030 0.000 0.860 531 T HN 0.691 nan 8.240 nan 0.000 0.449 532 Q N 0.647 120.426 119.800 -0.035 0.000 2.508 532 Q HA -0.110 4.230 4.340 -0.000 0.000 0.214 532 Q C 0.734 176.713 176.000 -0.035 0.000 0.979 532 Q CA 1.219 57.005 55.803 -0.028 0.000 0.911 532 Q CB -0.045 28.682 28.738 -0.017 0.000 0.969 532 Q HN 0.422 nan 8.270 nan 0.000 0.504 533 D N 0.536 120.901 120.400 -0.058 0.000 2.398 533 D HA 0.154 4.794 4.640 -0.000 0.000 0.210 533 D C 0.137 176.385 176.300 -0.088 0.000 1.094 533 D CA -0.052 53.906 54.000 -0.070 0.000 0.839 533 D CB 0.809 41.553 40.800 -0.094 0.000 0.963 533 D HN 0.022 nan 8.370 nan 0.000 0.506 534 V N 0.677 120.540 119.914 -0.085 0.000 3.185 534 V HA 0.183 4.303 4.120 -0.000 0.000 0.305 534 V C 0.627 176.693 176.094 -0.046 0.000 1.090 534 V CA 0.146 62.399 62.300 -0.078 0.000 1.107 534 V CB 1.622 33.403 31.823 -0.070 0.000 1.061 534 V HN 0.006 nan 8.190 nan 0.000 0.480 535 S N 1.563 117.241 115.700 -0.037 0.000 2.571 535 S HA 0.579 5.049 4.470 -0.000 0.000 0.238 535 S C 0.163 174.751 174.600 -0.019 0.000 1.153 535 S CA 0.453 58.640 58.200 -0.022 0.000 1.141 535 S CB 0.161 63.354 63.200 -0.011 0.000 1.133 535 S HN 1.785 nan 8.310 nan 0.000 0.464 536 G N 5.101 113.890 108.800 -0.019 0.000 2.591 536 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.298 536 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.298 536 G C 0.508 175.397 174.900 -0.019 0.000 1.195 536 G CA 0.609 45.699 45.100 -0.017 0.000 0.989 536 G HN 0.679 nan 8.290 nan 0.000 0.551 537 K N 0.970 121.361 120.400 -0.015 0.000 2.487 537 K HA 0.102 4.422 4.320 -0.000 0.000 0.192 537 K C 0.993 177.584 176.600 -0.015 0.000 1.027 537 K CA 0.179 56.457 56.287 -0.014 0.000 1.054 537 K CB 0.198 32.693 32.500 -0.009 0.000 0.824 537 K HN 0.307 nan 8.250 nan 0.000 0.510 538 R N 1.467 121.958 120.500 -0.015 0.000 2.235 538 R HA 0.048 4.388 4.340 -0.000 0.000 0.338 538 R C 0.562 176.837 176.300 -0.042 0.000 1.087 538 R CA 0.072 56.164 56.100 -0.013 0.000 0.948 538 R CB 0.483 30.787 30.300 0.007 0.000 1.099 538 R HN 0.092 nan 8.270 nan 0.000 0.483 539 T N -2.576 111.941 114.554 -0.061 0.000 3.145 539 T HA 0.125 4.475 4.350 -0.000 0.000 0.281 539 T C 0.348 174.950 174.700 -0.162 0.000 1.003 539 T CA -0.445 61.594 62.100 -0.102 0.000 0.901 539 T CB 0.306 69.128 68.868 -0.078 0.000 1.112 539 T HN 0.370 nan 8.240 nan 0.000 0.535 540 S N 0.317 115.923 115.700 -0.156 0.000 2.632 540 S HA 0.770 5.240 4.470 -0.000 0.000 0.289 540 S C -0.688 173.797 174.600 -0.192 0.000 1.115 540 S CA -0.979 57.093 58.200 -0.215 0.000 0.889 540 S CB 0.697 63.816 63.200 -0.135 0.000 1.116 540 S HN 0.095 nan 8.310 nan 0.000 0.486 541 F N 1.800 121.727 119.950 -0.037 0.000 2.602 541 F HA 0.237 4.764 4.527 -0.000 0.000 0.367 541 F C 1.287 177.189 175.800 0.170 0.000 1.126 541 F CA 0.525 58.564 58.000 0.065 0.000 1.321 541 F CB 0.226 39.284 39.000 0.097 0.000 1.094 541 F HN 0.595 nan 8.300 nan 0.000 0.594 542 E N 2.822 123.251 120.200 0.382 0.000 2.263 542 E HA 0.529 4.879 4.350 -0.000 0.000 0.264 542 E C -1.178 175.599 176.600 0.295 0.000 0.923 542 E CA -1.003 55.605 56.400 0.347 0.000 0.802 542 E CB 2.165 32.073 29.700 0.348 0.000 1.228 542 E HN 0.385 nan 8.360 nan 0.000 0.417 543 L N 2.364 123.782 121.223 0.326 0.000 2.272 543 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 543 L C -0.379 176.615 176.870 0.206 0.000 1.032 543 L CA -0.656 54.338 54.840 0.257 0.000 0.810 543 L CB 0.421 42.685 42.059 0.341 0.000 1.205 543 L HN 0.505 nan 8.230 nan 0.000 0.422 544 H N 3.008 122.039 119.070 -0.065 0.000 2.458 544 H HA 0.354 4.910 4.556 -0.000 0.000 0.330 544 H C -0.957 174.370 175.328 -0.002 0.000 1.111 544 H CA -0.433 55.549 56.048 -0.109 0.000 1.245 544 H CB 1.181 30.747 29.762 -0.326 0.000 1.456 544 H HN 0.511 nan 8.280 nan 0.000 0.488 545 E N 3.544 123.367 120.200 -0.629 0.000 2.151 545 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 545 E C -0.544 175.625 176.600 -0.717 0.000 0.936 545 E CA -0.808 55.279 56.400 -0.523 0.000 0.777 545 E CB 1.875 31.386 29.700 -0.315 0.000 1.108 545 E HN 0.585 nan 8.360 nan 0.000 0.401 556 Y N 1.921 122.165 120.300 -0.093 0.000 2.931 556 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 556 Y C 0.101 175.867 175.900 -0.224 0.000 1.115 556 Y CA -0.946 57.009 58.100 -0.242 0.000 1.283 556 Y CB 0.510 38.671 38.460 -0.498 0.000 1.215 556 Y HN 0.120 nan 8.280 nan 0.000 0.534 557 D N 2.801 123.156 120.400 -0.076 0.000 2.348 557 D HA 0.082 4.722 4.640 -0.000 0.000 0.259 557 D C 0.984 177.256 176.300 -0.047 0.000 1.296 557 D CA 0.326 54.298 54.000 -0.047 0.000 0.931 557 D CB 0.755 41.523 40.800 -0.053 0.000 1.067 557 D HN 0.513 nan 8.370 nan 0.000 0.503 558 M N 1.766 121.357 119.600 -0.014 0.000 2.549 558 M HA -0.087 4.393 4.480 -0.000 0.000 0.260 558 M C 0.502 176.818 176.300 0.027 0.000 1.076 558 M CA 0.996 56.309 55.300 0.021 0.000 1.090 558 M CB -0.050 32.605 32.600 0.091 0.000 1.418 558 M HN 0.326 nan 8.290 nan 0.000 0.486 559 D N -0.295 120.114 120.400 0.014 0.000 2.323 559 D HA -0.085 4.555 4.640 -0.000 0.000 0.209 559 D C 1.349 177.650 176.300 0.002 0.000 0.973 559 D CA 0.673 54.683 54.000 0.016 0.000 0.874 559 D CB -0.203 40.604 40.800 0.012 0.000 0.930 559 D HN 0.256 nan 8.370 nan 0.000 0.521 560 N N -0.195 118.492 118.700 -0.021 0.000 2.230 560 N HA 0.155 4.895 4.740 -0.000 0.000 0.202 560 N C -0.725 174.744 175.510 -0.070 0.000 1.119 560 N CA 0.016 53.037 53.050 -0.048 0.000 0.851 560 N CB 0.377 38.821 38.487 -0.071 0.000 0.990 560 N HN 0.041 nan 8.380 nan 0.000 0.497 561 I N 0.581 121.132 120.570 -0.033 0.000 2.441 561 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 561 I C -0.335 175.788 176.117 0.010 0.000 0.994 561 I CA -0.742 60.546 61.300 -0.021 0.000 1.144 561 I CB 1.818 39.822 38.000 0.007 0.000 1.314 561 I HN 0.040 nan 8.210 nan 0.000 0.445 562 S N 4.383 120.098 115.700 0.025 0.000 2.618 562 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 562 S C -0.965 173.670 174.600 0.058 0.000 1.138 562 S CA -0.838 57.400 58.200 0.064 0.000 0.844 562 S CB 1.976 65.229 63.200 0.089 0.000 1.127 562 S HN 0.223 nan 8.310 nan 0.000 0.474 563 V N 1.897 121.847 119.914 0.060 0.000 2.394 563 V HA 0.738 4.858 4.120 -0.000 0.000 0.282 563 V C 0.029 176.161 176.094 0.063 0.000 1.031 563 V CA -0.417 61.923 62.300 0.066 0.000 0.881 563 V CB 0.628 32.428 31.823 -0.038 0.000 0.982 563 V HN 1.045 nan 8.190 nan 0.000 0.451 564 V N 1.382 121.387 119.914 0.151 0.000 3.078 564 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 564 V C 0.057 176.321 176.094 0.283 0.000 1.138 564 V CA -0.621 61.770 62.300 0.152 0.000 1.007 564 V CB 1.883 33.697 31.823 -0.015 0.000 1.045 564 V HN 0.845 nan 8.190 nan 0.000 0.432 565 T N -0.633 114.047 114.554 0.209 0.000 2.828 565 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 565 T C -1.842 172.898 174.700 0.067 0.000 1.019 565 T CA -1.144 60.988 62.100 0.052 0.000 1.031 565 T CB 1.157 70.024 68.868 -0.002 0.000 1.001 565 T HN 0.576 nan 8.240 nan 0.000 0.531 566 P HA -0.031 nan 4.420 nan 0.000 0.216 566 P C 1.653 178.993 177.300 0.066 0.000 1.153 566 P CA 0.917 64.062 63.100 0.074 0.000 0.848 566 P CB 0.084 31.790 31.700 0.009 0.000 0.787 567 K N -0.163 120.249 120.400 0.020 0.000 2.001 567 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 567 K C 2.333 178.952 176.600 0.032 0.000 1.050 567 K CA 1.657 57.952 56.287 0.015 0.000 0.934 567 K CB -0.253 32.245 32.500 -0.003 0.000 0.718 567 K HN -0.213 nan 8.250 nan 0.000 0.443 568 R N 0.356 120.879 120.500 0.040 0.000 2.081 568 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 568 R C 2.093 178.425 176.300 0.054 0.000 1.131 568 R CA 2.093 58.212 56.100 0.032 0.000 0.960 568 R CB -0.908 29.407 30.300 0.025 0.000 0.856 568 R HN 0.502 nan 8.270 nan 0.000 0.436 569 H N -0.761 118.288 119.070 -0.035 0.000 2.387 569 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 569 H C 1.499 176.824 175.328 -0.004 0.000 1.099 569 H CA 1.316 57.332 56.048 -0.053 0.000 1.315 569 H CB 0.222 30.013 29.762 0.049 0.000 1.380 569 H HN 0.130 nan 8.280 nan 0.000 0.513 570 I N 1.142 121.758 120.570 0.077 0.000 2.142 570 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 570 I C 1.927 178.055 176.117 0.018 0.000 1.078 570 I CA 1.239 62.551 61.300 0.021 0.000 1.343 570 I CB -1.091 36.913 38.000 0.008 0.000 1.046 570 I HN 0.315 nan 8.210 nan 0.000 0.405 571 D N 0.917 121.320 120.400 0.005 0.000 2.149 571 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 571 D C 2.292 178.569 176.300 -0.040 0.000 0.990 571 D CA 0.904 54.897 54.000 -0.011 0.000 0.839 571 D CB -0.092 40.701 40.800 -0.012 0.000 0.948 571 D HN 0.151 nan 8.370 nan 0.000 0.460 572 I N 0.906 121.421 120.570 -0.092 0.000 2.091 572 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 572 I C 1.980 177.975 176.117 -0.203 0.000 1.061 572 I CA 1.504 62.679 61.300 -0.208 0.000 1.317 572 I CB -1.266 36.476 38.000 -0.431 0.000 1.031 572 I HN 0.244 nan 8.210 nan 0.000 0.401 573 H N -0.011 119.030 119.070 -0.049 0.000 2.567 573 H HA -0.017 4.539 4.556 -0.000 0.000 0.276 573 H C 1.873 177.184 175.328 -0.028 0.000 1.016 573 H CA 0.532 56.560 56.048 -0.033 0.000 1.186 573 H CB -0.102 29.622 29.762 -0.063 0.000 1.351 573 H HN 0.312 nan 8.280 nan 0.000 0.605 574 R N -0.436 120.093 120.500 0.049 0.000 2.397 574 R HA 0.125 4.465 4.340 -0.000 0.000 0.241 574 R C 1.043 177.349 176.300 0.011 0.000 0.914 574 R CA 0.555 56.671 56.100 0.028 0.000 1.071 574 R CB 0.663 30.972 30.300 0.015 0.000 1.116 574 R HN 0.335 nan 8.270 nan 0.000 0.524 575 G N 1.137 109.937 108.800 -0.000 0.000 2.179 575 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 575 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 575 G C -0.150 174.743 174.900 -0.011 0.000 0.977 575 G CA 0.554 45.651 45.100 -0.005 0.000 0.641 575 G HN 0.335 nan 8.290 nan 0.000 0.533 576 K N 0.000 120.391 120.400 -0.016 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 576 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543