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 2qr1_1_A DATA FIRST_RESID 451 DATA SEQUENCE KWHFGVRCRG DAPEILLAVY RALQRAGAQF TVPKPVNGKY RSDMYTIKSR DATA SEQUENCE WEIPHCKREG KNTYAYIELQ LYEVMPGCFM LDVKSNGYKD IYSHXXXXXX DATA SEQUENCE XXXXDLKSSF PFLDLCAMLV CKLFSA 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 451 K HA 0.000 nan 4.320 nan 0.000 0.191 451 K C 0.000 176.559 176.600 -0.068 0.000 0.988 451 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 451 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 452 W N 3.437 124.722 121.300 -0.026 0.000 2.272 452 W HA 0.265 4.913 4.660 -0.020 0.000 0.318 452 W C 0.654 177.117 176.519 -0.093 0.000 1.255 452 W CA 0.364 57.625 57.345 -0.140 0.000 1.200 452 W CB 0.645 29.999 29.460 -0.177 0.000 1.170 452 W HN 0.194 nan 8.180 nan 0.000 0.549 453 H N -0.552 118.593 119.070 0.127 0.000 3.064 453 H HA 0.477 5.023 4.556 -0.017 0.000 0.352 453 H C -1.392 173.943 175.328 0.012 0.000 1.260 453 H CA -1.770 54.305 56.048 0.045 0.000 1.160 453 H CB 0.401 30.214 29.762 0.086 0.000 1.879 453 H HN 0.260 nan 8.280 nan 0.000 0.544 454 F N 1.826 121.940 119.950 0.273 0.000 2.459 454 F HA 0.401 4.917 4.527 -0.018 0.000 0.346 454 F C 1.835 177.811 175.800 0.294 0.000 1.128 454 F CA 1.769 59.895 58.000 0.210 0.000 1.268 454 F CB 0.615 39.706 39.000 0.152 0.000 1.161 454 F HN 1.171 nan 8.300 nan 0.000 0.583 455 G N 0.920 109.974 108.800 0.423 0.000 2.598 455 G HA2 -0.141 3.809 3.960 -0.018 0.000 0.269 455 G HA3 -0.141 3.809 3.960 -0.018 0.000 0.269 455 G C -1.068 174.033 174.900 0.336 0.000 1.289 455 G CA -0.323 44.975 45.100 0.330 0.000 0.926 455 G HN 1.249 nan 8.290 nan 0.000 0.567 456 V N 0.412 120.502 119.914 0.294 0.000 2.680 456 V HA 0.815 4.924 4.120 -0.018 0.000 0.309 456 V C 0.682 176.928 176.094 0.254 0.000 1.052 456 V CA -0.755 61.733 62.300 0.313 0.000 0.908 456 V CB 1.585 33.559 31.823 0.251 0.000 1.001 456 V HN 1.005 nan 8.190 nan 0.000 0.431 457 R N 3.786 124.408 120.500 0.204 0.000 2.641 457 R HA 0.605 4.934 4.340 -0.018 0.000 0.269 457 R C -0.796 175.592 176.300 0.146 0.000 1.074 457 R CA -0.153 56.013 56.100 0.110 0.000 1.133 457 R CB 0.722 31.021 30.300 -0.000 0.000 1.029 457 R HN 0.879 nan 8.270 nan 0.000 0.488 458 C N 0.683 120.080 119.300 0.162 0.000 2.985 458 C HA 0.588 5.037 4.460 -0.018 0.000 0.314 458 C C -0.201 174.919 174.990 0.218 0.000 1.215 458 C CA -1.115 58.006 59.018 0.171 0.000 1.414 458 C CB 2.107 29.947 27.740 0.167 0.000 1.842 458 C HN 0.824 nan 8.230 nan 0.000 0.477 459 R N 0.347 120.946 120.500 0.166 0.000 2.888 459 R HA 0.813 5.143 4.340 -0.018 0.000 0.264 459 R C 0.482 176.879 176.300 0.163 0.000 1.045 459 R CA 0.461 56.671 56.100 0.184 0.000 0.962 459 R CB 2.032 32.386 30.300 0.090 0.000 1.210 459 R HN 1.390 nan 8.270 nan 0.000 0.479 460 G N 1.058 109.965 108.800 0.178 0.000 2.601 460 G HA2 -0.226 3.724 3.960 -0.018 0.000 0.224 460 G HA3 -0.226 3.724 3.960 -0.018 0.000 0.224 460 G C -1.295 173.685 174.900 0.133 0.000 1.171 460 G CA -0.132 45.037 45.100 0.116 0.000 1.009 460 G HN 0.540 nan 8.290 nan 0.000 0.589 461 D N 1.145 121.563 120.400 0.030 0.000 2.193 461 D HA 0.736 5.365 4.640 -0.018 0.000 0.244 461 D C 1.354 177.564 176.300 -0.151 0.000 1.064 461 D CA 0.736 54.733 54.000 -0.004 0.000 0.845 461 D CB 1.344 42.149 40.800 0.008 0.000 1.148 461 D HN 0.886 nan 8.370 nan 0.000 0.464 462 A N 5.269 127.958 122.820 -0.218 0.000 1.873 462 A HA -0.113 4.196 4.320 -0.018 0.000 0.218 462 A C -0.794 176.716 177.584 -0.123 0.000 1.193 462 A CA 1.451 53.221 52.037 -0.446 0.000 0.629 462 A CB -1.277 17.550 19.000 -0.289 0.000 0.826 462 A HN 0.557 nan 8.150 nan 0.000 0.447 463 P HA 0.040 nan 4.420 nan 0.000 0.224 463 P C 0.901 178.192 177.300 -0.016 0.000 1.157 463 P CA 1.026 64.149 63.100 0.037 0.000 0.799 463 P CB 0.064 31.765 31.700 0.001 0.000 0.809 464 E N -0.107 120.073 120.200 -0.034 0.000 2.085 464 E HA -0.150 4.190 4.350 -0.018 0.000 0.194 464 E C 1.861 178.441 176.600 -0.034 0.000 0.994 464 E CA 1.134 57.515 56.400 -0.031 0.000 0.801 464 E CB -0.950 28.736 29.700 -0.025 0.000 0.743 464 E HN 0.258 nan 8.360 nan 0.000 0.453 465 I N -0.201 120.325 120.570 -0.074 0.000 2.353 465 I HA -0.189 3.971 4.170 -0.018 0.000 0.248 465 I C 2.106 178.213 176.117 -0.017 0.000 1.119 465 I CA 0.283 61.541 61.300 -0.071 0.000 1.417 465 I CB -0.118 37.774 38.000 -0.181 0.000 1.078 465 I HN 0.130 nan 8.210 nan 0.000 0.421 466 L N 0.664 121.902 121.223 0.024 0.000 2.012 466 L HA -0.217 4.112 4.340 -0.018 0.000 0.210 466 L C 2.303 179.252 176.870 0.132 0.000 1.073 466 L CA 1.726 56.627 54.840 0.102 0.000 0.748 466 L CB -0.695 41.440 42.059 0.126 0.000 0.891 466 L HN 0.157 nan 8.230 nan 0.000 0.431 467 L N -0.002 121.254 121.223 0.055 0.000 1.997 467 L HA -0.229 4.101 4.340 -0.018 0.000 0.216 467 L C 2.521 179.417 176.870 0.042 0.000 1.074 467 L CA 2.403 57.262 54.840 0.032 0.000 0.763 467 L CB -1.363 40.686 42.059 -0.017 0.000 0.890 467 L HN 0.320 nan 8.230 nan 0.000 0.434 468 A N -1.301 121.533 122.820 0.022 0.000 1.902 468 A HA -0.149 4.160 4.320 -0.018 0.000 0.217 468 A C 2.238 179.826 177.584 0.007 0.000 1.181 468 A CA 2.093 54.142 52.037 0.020 0.000 0.623 468 A CB -1.138 17.878 19.000 0.027 0.000 0.818 468 A HN 0.364 nan 8.150 nan 0.000 0.443 469 V N -1.680 118.225 119.914 -0.015 0.000 2.343 469 V HA -0.302 3.808 4.120 -0.018 0.000 0.247 469 V C 2.319 178.295 176.094 -0.198 0.000 1.051 469 V CA 1.999 64.248 62.300 -0.086 0.000 1.036 469 V CB -1.182 30.564 31.823 -0.128 0.000 0.654 469 V HN 0.641 nan 8.190 nan 0.000 0.451 470 Y N 0.565 120.734 120.300 -0.219 0.000 2.163 470 Y HA -0.163 4.377 4.550 -0.017 0.000 0.288 470 Y C 2.835 178.525 175.900 -0.349 0.000 1.136 470 Y CA 1.738 59.583 58.100 -0.425 0.000 1.147 470 Y CB -0.207 38.002 38.460 -0.418 0.000 0.987 470 Y HN 0.068 nan 8.280 nan 0.000 0.509 471 R N -0.355 120.133 120.500 -0.020 0.000 2.081 471 R HA -0.182 4.147 4.340 -0.018 0.000 0.235 471 R C 2.450 178.743 176.300 -0.011 0.000 1.131 471 R CA 1.132 57.228 56.100 -0.006 0.000 0.960 471 R CB -0.713 29.594 30.300 0.011 0.000 0.856 471 R HN 0.332 nan 8.270 nan 0.000 0.436 472 A N 1.399 124.206 122.820 -0.021 0.000 1.933 472 A HA -0.122 4.188 4.320 -0.018 0.000 0.218 472 A C 2.228 179.803 177.584 -0.015 0.000 1.175 472 A CA 1.117 53.155 52.037 0.002 0.000 0.628 472 A CB -0.471 18.540 19.000 0.018 0.000 0.814 472 A HN 0.159 nan 8.150 nan 0.000 0.444 473 L N -0.997 120.173 121.223 -0.089 0.000 2.017 473 L HA -0.241 4.089 4.340 -0.018 0.000 0.208 473 L C 2.889 179.729 176.870 -0.050 0.000 1.073 473 L CA 1.805 56.566 54.840 -0.131 0.000 0.745 473 L CB -0.571 41.355 42.059 -0.222 0.000 0.894 473 L HN 0.535 nan 8.230 nan 0.000 0.432 474 Q N 0.217 120.052 119.800 0.058 0.000 2.135 474 Q HA -0.244 4.085 4.340 -0.018 0.000 0.204 474 Q C 2.373 178.398 176.000 0.041 0.000 0.981 474 Q CA 1.591 57.482 55.803 0.147 0.000 0.856 474 Q CB 0.059 28.896 28.738 0.165 0.000 0.902 474 Q HN 0.402 nan 8.270 nan 0.000 0.425 475 R N -0.809 119.703 120.500 0.019 0.000 2.115 475 R HA -0.018 4.311 4.340 -0.018 0.000 0.226 475 R C 2.100 178.406 176.300 0.010 0.000 1.100 475 R CA 0.826 56.938 56.100 0.019 0.000 0.980 475 R CB -0.062 30.255 30.300 0.030 0.000 0.875 475 R HN 0.239 nan 8.270 nan 0.000 0.445 476 A N -0.152 122.660 122.820 -0.014 0.000 2.066 476 A HA 0.063 4.373 4.320 -0.018 0.000 0.218 476 A C 1.437 178.970 177.584 -0.086 0.000 1.157 476 A CA 1.198 53.229 52.037 -0.009 0.000 0.670 476 A CB -0.238 18.755 19.000 -0.013 0.000 0.804 476 A HN 0.462 nan 8.150 nan 0.000 0.453 477 G N -2.104 106.616 108.800 -0.133 0.000 2.137 477 G HA2 0.122 4.072 3.960 -0.018 0.000 0.237 477 G HA3 0.122 4.072 3.960 -0.018 0.000 0.237 477 G C 0.377 175.114 174.900 -0.271 0.000 1.002 477 G CA 0.432 45.452 45.100 -0.134 0.000 0.702 477 G HN 1.511 nan 8.290 nan 0.000 0.515 478 A N -0.788 121.710 122.820 -0.537 0.000 2.313 478 A HA 0.757 5.067 4.320 -0.018 0.000 0.261 478 A C 0.481 177.855 177.584 -0.349 0.000 1.090 478 A CA 0.214 51.777 52.037 -0.790 0.000 0.807 478 A CB 0.515 18.467 19.000 -1.746 0.000 1.055 478 A HN 0.553 nan 8.150 nan 0.000 0.492 479 Q N -0.951 118.654 119.800 -0.325 0.000 2.399 479 Q HA 0.720 5.050 4.340 -0.018 0.000 0.276 479 Q C -1.637 174.234 176.000 -0.214 0.000 1.098 479 Q CA -0.414 55.132 55.803 -0.428 0.000 0.827 479 Q CB 2.302 30.844 28.738 -0.328 0.000 1.386 479 Q HN 0.705 nan 8.270 nan 0.000 0.443 480 F N -2.621 117.316 119.950 -0.021 0.000 2.654 480 F HA 0.490 5.005 4.527 -0.019 0.000 0.308 480 F C -0.067 175.787 175.800 0.090 0.000 1.108 480 F CA -1.284 56.735 58.000 0.032 0.000 0.957 480 F CB 0.540 39.557 39.000 0.029 0.000 1.309 480 F HN 0.469 nan 8.300 nan 0.000 0.446 481 T N -0.552 114.190 114.554 0.314 0.000 2.788 481 T HA 0.725 5.064 4.350 -0.018 0.000 0.287 481 T C -0.614 174.323 174.700 0.395 0.000 1.007 481 T CA -0.493 61.760 62.100 0.255 0.000 1.005 481 T CB 1.589 70.559 68.868 0.170 0.000 1.012 481 T HN 0.747 nan 8.240 nan 0.000 0.530 482 V N 1.797 121.865 119.914 0.256 0.000 3.049 482 V HA 0.507 4.616 4.120 -0.018 0.000 0.309 482 V C -2.296 173.870 176.094 0.120 0.000 1.148 482 V CA -1.822 60.595 62.300 0.195 0.000 0.990 482 V CB 2.062 33.966 31.823 0.134 0.000 1.039 482 V HN 0.964 nan 8.190 nan 0.000 0.430 483 P HA 0.397 nan 4.420 nan 0.000 0.269 483 P C -1.340 176.074 177.300 0.191 0.000 1.215 483 P CA -0.363 62.818 63.100 0.135 0.000 0.780 483 P CB 0.376 32.145 31.700 0.115 0.000 0.898 484 K N 3.151 123.634 120.400 0.138 0.000 2.578 484 K HA 0.426 4.735 4.320 -0.018 0.000 0.250 484 K C -2.865 173.684 176.600 -0.085 0.000 0.955 484 K CA -2.460 53.847 56.287 0.034 0.000 0.825 484 K CB 0.949 33.459 32.500 0.015 0.000 1.151 484 K HN 0.153 nan 8.250 nan 0.000 0.432 485 P HA 0.022 nan 4.420 nan 0.000 0.274 485 P C -0.465 176.705 177.300 -0.217 0.000 1.246 485 P CA -0.600 62.233 63.100 -0.445 0.000 0.795 485 P CB 1.021 32.215 31.700 -0.843 0.000 1.006 486 V N 2.985 122.801 119.914 -0.162 0.000 2.153 486 V HA 0.105 4.215 4.120 -0.018 0.000 0.250 486 V C 0.769 176.808 176.094 -0.092 0.000 1.334 486 V CA 0.355 62.598 62.300 -0.094 0.000 1.249 486 V CB -1.882 29.908 31.823 -0.054 0.000 1.371 486 V HN 0.587 nan 8.190 nan 0.000 0.498 487 N N 3.476 122.119 118.700 -0.096 0.000 2.124 487 N HA -0.221 4.508 4.740 -0.018 0.000 0.216 487 N C 1.301 176.747 175.510 -0.106 0.000 0.473 487 N CA 2.397 55.397 53.050 -0.084 0.000 4.165 487 N CB -1.532 36.921 38.487 -0.056 0.000 0.769 487 N HN 0.713 nan 8.380 nan 0.000 0.240 488 G N -0.065 108.669 108.800 -0.111 0.000 2.630 488 G HA2 0.222 4.172 3.960 -0.018 0.000 0.195 488 G HA3 0.222 4.172 3.960 -0.018 0.000 0.195 488 G C -0.291 174.480 174.900 -0.215 0.000 1.493 488 G CA 1.465 46.494 45.100 -0.118 0.000 0.890 488 G HN 0.503 nan 8.290 nan 0.000 0.475 489 K N -1.500 118.713 120.400 -0.312 0.000 1.055 489 K HA -0.059 4.250 4.320 -0.018 0.000 1.039 489 K C -1.807 174.649 176.600 -0.240 0.000 0.639 489 K CA -0.286 55.892 56.287 -0.181 0.000 0.787 489 K CB -0.999 31.443 32.500 -0.096 0.000 3.442 489 K HN 0.378 nan 8.250 nan 0.000 0.140 490 Y N 2.879 123.168 120.300 -0.017 0.000 2.335 490 Y HA 0.189 4.729 4.550 -0.017 0.000 0.331 490 Y C 1.065 176.955 175.900 -0.017 0.000 1.094 490 Y CA -0.102 57.980 58.100 -0.030 0.000 1.253 490 Y CB 0.739 39.166 38.460 -0.055 0.000 1.203 490 Y HN 0.299 nan 8.280 nan 0.000 0.508 491 R N 0.867 121.444 120.500 0.128 0.000 2.297 491 R HA 0.268 4.598 4.340 -0.018 0.000 0.308 491 R C 1.142 177.496 176.300 0.090 0.000 1.029 491 R CA -0.120 56.030 56.100 0.083 0.000 0.929 491 R CB 1.273 31.601 30.300 0.047 0.000 1.046 491 R HN 0.725 nan 8.270 nan 0.000 0.461 492 S N 1.604 117.369 115.700 0.109 0.000 2.444 492 S HA -0.227 4.232 4.470 -0.018 0.000 0.244 492 S C 0.998 175.693 174.600 0.158 0.000 1.025 492 S CA 1.945 60.244 58.200 0.165 0.000 0.995 492 S CB -0.475 62.822 63.200 0.162 0.000 0.781 492 S HN 0.867 nan 8.310 nan 0.000 0.496 493 D N 1.266 121.720 120.400 0.090 0.000 2.363 493 D HA -0.084 4.545 4.640 -0.018 0.000 0.226 493 D C 1.825 178.143 176.300 0.030 0.000 1.020 493 D CA 0.712 54.755 54.000 0.072 0.000 0.892 493 D CB -0.851 39.983 40.800 0.057 0.000 0.900 493 D HN 0.770 nan 8.370 nan 0.000 0.531 494 M N -1.198 118.372 119.600 -0.050 0.000 2.346 494 M HA -0.140 4.330 4.480 -0.018 0.000 0.263 494 M C 0.745 176.909 176.300 -0.227 0.000 1.064 494 M CA 1.153 56.356 55.300 -0.161 0.000 1.083 494 M CB -0.727 31.705 32.600 -0.280 0.000 1.399 494 M HN -0.047 nan 8.290 nan 0.000 0.435 495 Y N 1.348 121.657 120.300 0.015 0.000 2.477 495 Y HA 0.195 4.734 4.550 -0.018 0.000 0.303 495 Y C 0.169 176.032 175.900 -0.061 0.000 1.202 495 Y CA -0.156 57.924 58.100 -0.032 0.000 1.282 495 Y CB -0.110 38.311 38.460 -0.066 0.000 1.071 495 Y HN 0.152 nan 8.280 nan 0.000 0.510 496 T N 2.088 116.683 114.554 0.067 0.000 2.788 496 T HA 0.479 4.819 4.350 -0.018 0.000 0.296 496 T C -0.320 174.405 174.700 0.043 0.000 1.009 496 T CA -0.347 61.775 62.100 0.036 0.000 0.949 496 T CB 0.526 69.415 68.868 0.036 0.000 0.946 496 T HN -0.010 nan 8.240 nan 0.000 0.453 497 I N 3.595 124.179 120.570 0.024 0.000 2.389 497 I HA 0.345 4.504 4.170 -0.018 0.000 0.288 497 I C 0.259 176.419 176.117 0.072 0.000 0.999 497 I CA -0.818 60.494 61.300 0.020 0.000 1.129 497 I CB 1.445 39.360 38.000 -0.141 0.000 1.288 497 I HN 0.240 nan 8.210 nan 0.000 0.444 498 K N 5.412 125.881 120.400 0.114 0.000 2.248 498 K HA 0.432 4.742 4.320 -0.018 0.000 0.281 498 K C -0.209 176.511 176.600 0.200 0.000 1.054 498 K CA -0.327 56.051 56.287 0.152 0.000 0.903 498 K CB 1.636 34.216 32.500 0.134 0.000 1.077 498 K HN 0.719 nan 8.250 nan 0.000 0.474 499 S N 3.067 118.921 115.700 0.256 0.000 2.648 499 S HA 0.581 5.040 4.470 -0.018 0.000 0.305 499 S C -0.494 174.281 174.600 0.291 0.000 1.094 499 S CA -1.014 57.344 58.200 0.263 0.000 0.983 499 S CB 2.375 65.760 63.200 0.309 0.000 1.101 499 S HN 0.655 nan 8.310 nan 0.000 0.514 500 R N 0.392 120.970 120.500 0.130 0.000 2.575 500 R HA 0.499 4.828 4.340 -0.018 0.000 0.293 500 R C -2.282 174.054 176.300 0.061 0.000 0.983 500 R CA -0.565 55.585 56.100 0.084 0.000 0.887 500 R CB 1.185 31.462 30.300 -0.037 0.000 1.184 500 R HN 0.774 nan 8.270 nan 0.000 0.445 501 W N 2.415 123.711 121.300 -0.006 0.000 2.600 501 W HA 0.333 4.980 4.660 -0.021 0.000 0.325 501 W C -0.245 176.263 176.519 -0.018 0.000 1.034 501 W CA -0.675 56.684 57.345 0.025 0.000 1.226 501 W CB 1.616 31.100 29.460 0.040 0.000 1.379 501 W HN 0.483 nan 8.180 nan 0.000 0.466 502 E N 2.705 122.973 120.200 0.114 0.000 2.290 502 E HA 0.263 4.603 4.350 -0.018 0.000 0.277 502 E C -0.479 176.080 176.600 -0.067 0.000 1.035 502 E CA -0.210 56.102 56.400 -0.146 0.000 0.873 502 E CB 0.532 30.130 29.700 -0.170 0.000 1.029 502 E HN 0.360 nan 8.360 nan 0.000 0.419 503 I N 8.060 128.530 120.570 -0.167 0.000 2.308 503 I HA 0.100 4.259 4.170 -0.018 0.000 0.293 503 I C -1.674 174.338 176.117 -0.176 0.000 1.078 503 I CA -1.802 59.417 61.300 -0.135 0.000 1.292 503 I CB 0.938 38.810 38.000 -0.214 0.000 1.423 503 I HN 0.524 nan 8.210 nan 0.000 0.493 504 P HA -0.250 nan 4.420 nan 0.000 0.217 504 P C 1.278 178.553 177.300 -0.042 0.000 1.158 504 P CA 1.839 64.919 63.100 -0.032 0.000 0.887 504 P CB -0.057 31.664 31.700 0.035 0.000 0.792 505 H N -2.930 116.114 119.070 -0.045 0.000 2.495 505 H HA 0.036 4.580 4.556 -0.020 0.000 0.287 505 H C 1.421 176.717 175.328 -0.053 0.000 1.033 505 H CA 1.012 57.032 56.048 -0.047 0.000 1.307 505 H CB -1.267 28.465 29.762 -0.050 0.000 1.401 505 H HN 0.077 nan 8.280 nan 0.000 0.555 506 C N 0.522 119.507 119.300 -0.524 0.000 2.492 506 C HA 0.053 4.502 4.460 -0.018 0.000 0.279 506 C C 2.529 177.403 174.990 -0.194 0.000 1.335 506 C CA 0.682 59.493 59.018 -0.344 0.000 1.734 506 C CB -0.495 27.006 27.740 -0.398 0.000 2.027 506 C HN 0.657 nan 8.230 nan 0.000 0.496 507 K N 0.777 121.067 120.400 -0.184 0.000 2.211 507 K HA -0.169 4.141 4.320 -0.018 0.000 0.204 507 K C 2.104 178.660 176.600 -0.074 0.000 1.047 507 K CA 1.293 57.503 56.287 -0.127 0.000 0.935 507 K CB -0.066 32.367 32.500 -0.112 0.000 0.728 507 K HN 0.252 nan 8.250 nan 0.000 0.452 508 R N 0.662 121.130 120.500 -0.052 0.000 2.115 508 R HA -0.034 4.296 4.340 -0.018 0.000 0.226 508 R C 1.898 178.189 176.300 -0.014 0.000 1.100 508 R CA 1.238 57.328 56.100 -0.017 0.000 0.980 508 R CB 0.116 30.424 30.300 0.013 0.000 0.875 508 R HN 0.244 nan 8.270 nan 0.000 0.445 509 E N -1.327 118.860 120.200 -0.021 0.000 2.112 509 E HA 0.050 4.390 4.350 -0.018 0.000 0.190 509 E C 1.001 177.586 176.600 -0.025 0.000 0.979 509 E CA 1.134 57.525 56.400 -0.014 0.000 0.814 509 E CB 0.003 29.696 29.700 -0.011 0.000 0.762 509 E HN 0.419 nan 8.360 nan 0.000 0.460 510 G N 1.698 110.468 108.800 -0.050 0.000 2.141 510 G HA2 -0.195 3.755 3.960 -0.018 0.000 0.195 510 G HA3 -0.195 3.755 3.960 -0.018 0.000 0.195 510 G C -0.051 174.806 174.900 -0.072 0.000 1.012 510 G CA -0.159 44.908 45.100 -0.055 0.000 0.696 510 G HN 0.080 nan 8.290 nan 0.000 0.508 511 K N -0.064 120.279 120.400 -0.094 0.000 2.144 511 K HA 0.287 4.596 4.320 -0.018 0.000 0.270 511 K C -0.029 176.467 176.600 -0.175 0.000 1.005 511 K CA -0.627 55.592 56.287 -0.114 0.000 0.932 511 K CB 0.970 33.417 32.500 -0.088 0.000 1.021 511 K HN 0.191 nan 8.250 nan 0.000 0.462 512 N N 1.453 120.041 118.700 -0.187 0.000 3.322 512 N HA 0.001 4.730 4.740 -0.018 0.000 0.290 512 N C -0.931 174.452 175.510 -0.213 0.000 1.297 512 N CA -0.103 52.816 53.050 -0.218 0.000 1.167 512 N CB 0.611 39.046 38.487 -0.087 0.000 1.434 512 N HN 0.440 nan 8.380 nan 0.000 0.526 513 T N -0.268 114.099 114.554 -0.311 0.000 2.823 513 T HA 0.400 4.740 4.350 -0.018 0.000 0.279 513 T C -0.858 173.660 174.700 -0.304 0.000 0.998 513 T CA -0.322 61.678 62.100 -0.167 0.000 0.994 513 T CB 0.653 69.469 68.868 -0.087 0.000 0.960 513 T HN 0.072 nan 8.240 nan 0.000 0.448 514 Y N 1.569 121.866 120.300 -0.004 0.000 2.549 514 Y HA 0.710 5.254 4.550 -0.011 0.000 0.339 514 Y C 0.379 176.239 175.900 -0.066 0.000 1.053 514 Y CA -1.057 56.983 58.100 -0.100 0.000 1.105 514 Y CB 2.230 40.539 38.460 -0.252 0.000 1.258 514 Y HN 0.975 nan 8.280 nan 0.000 0.478 515 A N 1.486 124.346 122.820 0.067 0.000 2.343 515 A HA 0.715 5.025 4.320 -0.018 0.000 0.316 515 A C -2.109 175.458 177.584 -0.028 0.000 1.104 515 A CA -0.620 51.528 52.037 0.185 0.000 0.768 515 A CB 0.281 19.492 19.000 0.351 0.000 1.213 515 A HN 0.672 nan 8.150 nan 0.000 0.456 516 Y N 1.977 122.405 120.300 0.213 0.000 2.353 516 Y HA 0.581 5.121 4.550 -0.015 0.000 0.340 516 Y C 0.035 175.997 175.900 0.102 0.000 0.972 516 Y CA -0.285 57.914 58.100 0.165 0.000 1.157 516 Y CB 1.284 39.786 38.460 0.070 0.000 1.157 516 Y HN 0.470 nan 8.280 nan 0.000 0.495 517 I N 3.268 124.023 120.570 0.308 0.000 2.447 517 I HA 0.262 4.422 4.170 -0.018 0.000 0.287 517 I C -0.558 175.695 176.117 0.227 0.000 1.023 517 I CA -0.810 60.623 61.300 0.223 0.000 1.083 517 I CB 2.046 40.185 38.000 0.232 0.000 1.245 517 I HN 0.570 nan 8.210 nan 0.000 0.434 518 E N 7.319 127.600 120.200 0.134 0.000 2.156 518 E HA 0.478 4.818 4.350 -0.018 0.000 0.279 518 E C -1.473 175.191 176.600 0.105 0.000 0.965 518 E CA -0.641 55.825 56.400 0.109 0.000 0.789 518 E CB 1.149 30.886 29.700 0.063 0.000 1.098 518 E HN 0.413 nan 8.360 nan 0.000 0.397 519 L N 3.189 124.465 121.223 0.088 0.000 2.334 519 L HA 0.514 4.843 4.340 -0.018 0.000 0.272 519 L C -0.373 176.511 176.870 0.023 0.000 1.020 519 L CA -0.840 54.040 54.840 0.067 0.000 0.812 519 L CB 1.173 43.256 42.059 0.039 0.000 1.264 519 L HN 0.672 nan 8.230 nan 0.000 0.439 520 Q N 1.594 121.395 119.800 0.001 0.000 2.268 520 Q HA 0.509 4.839 4.340 -0.018 0.000 0.266 520 Q C -1.893 173.998 176.000 -0.183 0.000 1.006 520 Q CA -0.417 55.314 55.803 -0.121 0.000 0.824 520 Q CB 2.332 30.944 28.738 -0.210 0.000 1.306 520 Q HN 0.526 nan 8.270 nan 0.000 0.424 521 L N 4.043 125.153 121.223 -0.188 0.000 2.334 521 L HA 0.587 4.917 4.340 -0.018 0.000 0.277 521 L C -1.558 175.105 176.870 -0.345 0.000 1.075 521 L CA 0.015 54.761 54.840 -0.156 0.000 0.804 521 L CB 0.670 42.643 42.059 -0.144 0.000 1.174 521 L HN 0.709 nan 8.230 nan 0.000 0.438 522 Y N 2.638 123.013 120.300 0.125 0.000 2.406 522 Y HA 0.342 4.881 4.550 -0.018 0.000 0.340 522 Y C -0.064 175.917 175.900 0.135 0.000 0.975 522 Y CA -0.837 57.321 58.100 0.097 0.000 1.056 522 Y CB 1.455 39.948 38.460 0.055 0.000 1.210 522 Y HN 0.513 nan 8.280 nan 0.000 0.448 523 E N 2.010 122.321 120.200 0.184 0.000 2.376 523 E HA 0.186 4.526 4.350 -0.018 0.000 0.266 523 E C -0.338 176.152 176.600 -0.183 0.000 1.009 523 E CA 0.235 56.481 56.400 -0.256 0.000 0.902 523 E CB 1.188 30.761 29.700 -0.212 0.000 0.972 523 E HN 0.655 nan 8.360 nan 0.000 0.439 524 V N 4.861 124.589 119.914 -0.310 0.000 2.743 524 V HA 0.089 4.199 4.120 -0.018 0.000 0.237 524 V C 1.026 177.019 176.094 -0.169 0.000 1.113 524 V CA 0.676 62.876 62.300 -0.168 0.000 1.141 524 V CB 0.213 31.966 31.823 -0.116 0.000 0.873 524 V HN 0.664 nan 8.190 nan 0.000 0.486 525 M N 0.068 119.535 119.600 -0.222 0.000 2.840 525 M HA 0.469 4.938 4.480 -0.018 0.000 0.283 525 M C -2.692 173.469 176.300 -0.231 0.000 1.136 525 M CA -1.735 53.462 55.300 -0.171 0.000 0.857 525 M CB 0.956 33.478 32.600 -0.130 0.000 1.644 525 M HN -0.043 nan 8.290 nan 0.000 0.520 526 P HA 0.244 nan 4.420 nan 0.000 0.281 526 P C 0.506 177.711 177.300 -0.158 0.000 1.252 526 P CA 0.492 63.499 63.100 -0.154 0.000 0.778 526 P CB 0.525 32.182 31.700 -0.071 0.000 0.895 527 G N 1.476 110.162 108.800 -0.189 0.000 2.199 527 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.254 527 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.254 527 G C -0.034 174.814 174.900 -0.086 0.000 0.982 527 G CA -0.067 45.013 45.100 -0.034 0.000 0.632 527 G HN 0.659 nan 8.290 nan 0.000 0.529 528 C N 0.314 119.375 119.300 -0.399 0.000 2.455 528 C HA 0.875 5.325 4.460 -0.018 0.000 0.320 528 C C -0.387 174.263 174.990 -0.567 0.000 1.226 528 C CA -0.902 57.954 59.018 -0.270 0.000 1.569 528 C CB 0.592 28.242 27.740 -0.150 0.000 2.200 528 C HN 0.300 nan 8.230 nan 0.000 0.491 529 F N 1.997 121.952 119.950 0.008 0.000 2.588 529 F HA 0.625 5.141 4.527 -0.018 0.000 0.310 529 F C 0.019 175.854 175.800 0.058 0.000 1.082 529 F CA -0.841 57.175 58.000 0.026 0.000 0.929 529 F CB 1.487 40.486 39.000 -0.000 0.000 1.254 529 F HN 0.453 nan 8.300 nan 0.000 0.455 530 M N 4.253 124.024 119.600 0.285 0.000 2.205 530 M HA 0.578 5.047 4.480 -0.018 0.000 0.344 530 M C -1.767 174.699 176.300 0.277 0.000 1.085 530 M CA -1.003 54.454 55.300 0.263 0.000 1.001 530 M CB 1.336 34.094 32.600 0.264 0.000 1.626 530 M HN 0.650 nan 8.290 nan 0.000 0.442 531 L N 5.620 126.979 121.223 0.227 0.000 2.259 531 L HA 0.436 4.765 4.340 -0.018 0.000 0.288 531 L C -1.041 175.950 176.870 0.202 0.000 1.051 531 L CA 0.200 55.145 54.840 0.175 0.000 0.824 531 L CB 0.699 42.837 42.059 0.133 0.000 1.206 531 L HN 0.787 nan 8.230 nan 0.000 0.429 532 D N 3.592 124.119 120.400 0.212 0.000 2.210 532 D HA 0.461 5.090 4.640 -0.018 0.000 0.249 532 D C -1.126 175.284 176.300 0.184 0.000 1.078 532 D CA -0.310 53.834 54.000 0.239 0.000 0.875 532 D CB 1.380 42.366 40.800 0.311 0.000 1.175 532 D HN 0.350 nan 8.370 nan 0.000 0.440 533 V N 3.998 124.039 119.914 0.213 0.000 2.444 533 V HA 0.461 4.571 4.120 -0.018 0.000 0.294 533 V C -0.317 175.926 176.094 0.249 0.000 1.022 533 V CA -0.724 61.708 62.300 0.219 0.000 0.850 533 V CB 1.233 33.190 31.823 0.223 0.000 0.992 533 V HN 0.722 nan 8.190 nan 0.000 0.426 534 K N 2.443 122.924 120.400 0.135 0.000 2.443 534 K HA 0.771 5.081 4.320 -0.018 0.000 0.251 534 K C -0.797 175.637 176.600 -0.277 0.000 0.972 534 K CA -0.495 55.759 56.287 -0.056 0.000 0.833 534 K CB 2.215 34.686 32.500 -0.049 0.000 1.317 534 K HN 0.433 nan 8.250 nan 0.000 0.441 535 S N 0.976 116.276 115.700 -0.668 0.000 2.429 535 S HA 0.283 4.742 4.470 -0.018 0.000 0.302 535 S C -0.439 173.927 174.600 -0.390 0.000 1.115 535 S CA -0.736 57.014 58.200 -0.751 0.000 1.095 535 S CB -0.024 62.367 63.200 -1.349 0.000 0.987 535 S HN 0.753 nan 8.310 nan 0.000 0.474 536 N N 3.159 121.732 118.700 -0.211 0.000 2.270 536 N HA 0.365 5.095 4.740 -0.018 0.000 0.198 536 N C 0.561 175.976 175.510 -0.159 0.000 1.117 536 N CA 0.222 53.192 53.050 -0.134 0.000 0.845 536 N CB 0.496 38.967 38.487 -0.026 0.000 0.980 536 N HN 0.881 nan 8.380 nan 0.000 0.486 537 G N 0.153 108.761 108.800 -0.319 0.000 2.566 537 G HA2 -0.193 3.757 3.960 -0.018 0.000 0.599 537 G HA3 -0.193 3.757 3.960 -0.018 0.000 0.599 537 G C -1.679 173.008 174.900 -0.355 0.000 1.292 537 G CA -0.967 43.830 45.100 -0.505 0.000 0.922 537 G HN 0.118 nan 8.290 nan 0.000 0.514 538 Y N -0.200 120.214 120.300 0.189 0.000 2.485 538 Y HA 0.852 5.396 4.550 -0.009 0.000 0.345 538 Y C 0.499 176.544 175.900 0.241 0.000 0.998 538 Y CA -1.054 57.179 58.100 0.221 0.000 1.059 538 Y CB 2.422 40.963 38.460 0.136 0.000 1.234 538 Y HN 0.652 nan 8.280 nan 0.000 0.461 539 K N 1.936 122.609 120.400 0.454 0.000 2.553 539 K HA 0.271 4.581 4.320 -0.018 0.000 0.250 539 K C -1.962 174.825 176.600 0.311 0.000 0.953 539 K CA -0.572 55.919 56.287 0.340 0.000 0.800 539 K CB 2.064 34.755 32.500 0.318 0.000 1.243 539 K HN 0.875 nan 8.250 nan 0.000 0.435 540 D N 2.531 123.058 120.400 0.212 0.000 2.283 540 D HA 0.124 4.753 4.640 -0.018 0.000 0.248 540 D C 1.566 177.953 176.300 0.144 0.000 1.072 540 D CA -0.548 53.543 54.000 0.152 0.000 0.929 540 D CB 0.878 41.734 40.800 0.093 0.000 1.182 540 D HN 0.563 nan 8.370 nan 0.000 0.433 541 I N -0.431 120.179 120.570 0.067 0.000 3.102 541 I HA -0.031 4.129 4.170 -0.018 0.000 0.278 541 I C -0.460 175.726 176.117 0.114 0.000 1.316 541 I CA 0.643 61.956 61.300 0.023 0.000 1.425 541 I CB -0.446 37.500 38.000 -0.090 0.000 1.073 541 I HN 0.145 nan 8.210 nan 0.000 0.503 542 Y N 0.222 120.571 120.300 0.082 0.000 2.686 542 Y HA 0.607 5.146 4.550 -0.018 0.000 0.330 542 Y C 0.810 176.744 175.900 0.058 0.000 1.082 542 Y CA -2.169 55.967 58.100 0.059 0.000 1.158 542 Y CB 1.110 39.599 38.460 0.049 0.000 1.333 542 Y HN -0.104 nan 8.280 nan 0.000 0.519 543 S N -1.138 114.683 115.700 0.202 0.000 2.561 543 S HA 0.730 5.190 4.470 -0.018 0.000 0.282 543 S C -0.191 174.465 174.600 0.094 0.000 1.123 543 S CA 0.095 58.362 58.200 0.112 0.000 1.011 543 S CB 0.453 63.688 63.200 0.058 0.000 1.244 543 S HN 0.833 nan 8.310 nan 0.000 0.503 556 L N 0.685 121.946 121.223 0.064 0.000 2.461 556 L HA 0.271 4.600 4.340 -0.018 0.000 0.272 556 L C 0.835 177.758 176.870 0.089 0.000 1.197 556 L CA 0.593 55.477 54.840 0.074 0.000 0.836 556 L CB 0.598 42.711 42.059 0.091 0.000 1.105 556 L HN 0.259 nan 8.230 nan 0.000 0.477 557 K N 2.035 122.478 120.400 0.072 0.000 2.423 557 K HA 0.237 4.547 4.320 -0.018 0.000 0.234 557 K C -0.382 176.293 176.600 0.124 0.000 1.051 557 K CA -0.201 56.127 56.287 0.069 0.000 1.021 557 K CB 1.220 33.712 32.500 -0.013 0.000 1.474 557 K HN 0.643 nan 8.250 nan 0.000 0.474 558 S N 0.582 116.429 115.700 0.247 0.000 2.592 558 S HA 0.088 4.547 4.470 -0.018 0.000 0.271 558 S C 1.050 175.821 174.600 0.285 0.000 1.326 558 S CA -0.325 58.033 58.200 0.263 0.000 1.024 558 S CB 1.059 64.434 63.200 0.291 0.000 0.921 558 S HN 0.502 nan 8.310 nan 0.000 0.527 559 S N 2.438 118.225 115.700 0.146 0.000 2.561 559 S HA 0.211 4.671 4.470 -0.018 0.000 0.225 559 S C -0.334 174.139 174.600 -0.212 0.000 0.977 559 S CA 0.309 58.502 58.200 -0.011 0.000 0.926 559 S CB -0.343 62.697 63.200 -0.267 0.000 0.769 559 S HN 0.621 nan 8.310 nan 0.000 0.533 560 F N 1.271 121.350 119.950 0.216 0.000 2.480 560 F HA 0.407 4.929 4.527 -0.008 0.000 0.329 560 F C -2.090 173.659 175.800 -0.086 0.000 1.091 560 F CA -2.453 55.599 58.000 0.087 0.000 0.972 560 F CB 1.258 40.260 39.000 0.002 0.000 1.150 560 F HN -0.187 nan 8.300 nan 0.000 0.467 561 P HA -0.016 nan 4.420 nan 0.000 0.255 561 P C 1.370 178.742 177.300 0.119 0.000 1.357 561 P CA 0.255 63.436 63.100 0.135 0.000 0.839 561 P CB -0.393 31.332 31.700 0.042 0.000 1.356 562 F N 1.352 121.354 119.950 0.087 0.000 2.126 562 F HA -0.183 4.333 4.527 -0.018 0.000 0.299 562 F C 1.704 177.405 175.800 -0.165 0.000 1.096 562 F CA 1.536 59.538 58.000 0.003 0.000 1.255 562 F CB -0.830 38.199 39.000 0.049 0.000 0.997 562 F HN -0.204 nan 8.300 nan 0.000 0.479 563 L N -0.086 120.762 121.223 -0.624 0.000 2.156 563 L HA -0.160 4.169 4.340 -0.018 0.000 0.208 563 L C 1.998 178.667 176.870 -0.334 0.000 1.095 563 L CA 1.179 55.600 54.840 -0.700 0.000 0.770 563 L CB -0.757 40.850 42.059 -0.753 0.000 0.914 563 L HN 0.058 nan 8.230 nan 0.000 0.439 564 D N -0.168 120.190 120.400 -0.070 0.000 2.264 564 D HA -0.134 4.495 4.640 -0.018 0.000 0.208 564 D C 2.085 178.302 176.300 -0.138 0.000 0.966 564 D CA 0.942 54.939 54.000 -0.006 0.000 0.864 564 D CB 0.159 41.023 40.800 0.106 0.000 0.933 564 D HN 0.169 nan 8.370 nan 0.000 0.499 565 L N 0.306 121.361 121.223 -0.280 0.000 2.102 565 L HA -0.019 4.311 4.340 -0.018 0.000 0.202 565 L C 2.450 178.987 176.870 -0.555 0.000 1.076 565 L CA 0.704 55.262 54.840 -0.469 0.000 0.761 565 L CB -0.939 40.702 42.059 -0.697 0.000 0.921 565 L HN 0.080 nan 8.230 nan 0.000 0.444 566 C N -0.303 118.637 119.300 -0.599 0.000 2.398 566 C HA -0.234 4.216 4.460 -0.018 0.000 0.279 566 C C 2.966 177.778 174.990 -0.295 0.000 1.250 566 C CA 0.698 59.441 59.018 -0.458 0.000 1.786 566 C CB -1.494 25.895 27.740 -0.584 0.000 2.018 566 C HN 0.594 nan 8.230 nan 0.000 0.494 567 A N -0.334 122.332 122.820 -0.258 0.000 1.898 567 A HA -0.182 4.127 4.320 -0.018 0.000 0.216 567 A C 2.165 179.674 177.584 -0.125 0.000 1.181 567 A CA 1.850 53.789 52.037 -0.163 0.000 0.620 567 A CB -0.626 18.313 19.000 -0.102 0.000 0.819 567 A HN 0.594 nan 8.150 nan 0.000 0.442 568 M N -0.635 118.909 119.600 -0.093 0.000 2.065 568 M HA -0.113 4.356 4.480 -0.018 0.000 0.259 568 M C 2.150 178.468 176.300 0.030 0.000 1.071 568 M CA 1.769 57.072 55.300 0.005 0.000 1.109 568 M CB -0.247 32.413 32.600 0.099 0.000 1.313 568 M HN 0.496 nan 8.290 nan 0.000 0.408 569 L N -0.084 121.169 121.223 0.049 0.000 1.997 569 L HA -0.261 4.069 4.340 -0.018 0.000 0.216 569 L C 2.230 179.061 176.870 -0.064 0.000 1.074 569 L CA 1.741 56.651 54.840 0.117 0.000 0.763 569 L CB -0.470 41.656 42.059 0.112 0.000 0.890 569 L HN 0.223 nan 8.230 nan 0.000 0.434 570 V N -0.773 119.017 119.914 -0.206 0.000 2.407 570 V HA -0.348 3.762 4.120 -0.018 0.000 0.248 570 V C 2.649 178.393 176.094 -0.582 0.000 1.055 570 V CA 1.847 63.853 62.300 -0.491 0.000 1.049 570 V CB -0.568 30.940 31.823 -0.526 0.000 0.662 570 V HN 0.616 nan 8.190 nan 0.000 0.455 571 C N -0.297 118.839 119.300 -0.273 0.000 2.411 571 C HA -0.116 4.334 4.460 -0.018 0.000 0.279 571 C C 2.767 177.737 174.990 -0.033 0.000 1.288 571 C CA 0.730 59.674 59.018 -0.123 0.000 1.764 571 C CB -0.894 26.823 27.740 -0.037 0.000 1.974 571 C HN 0.484 nan 8.230 nan 0.000 0.498 572 K N 0.751 121.138 120.400 -0.020 0.000 2.076 572 K HA 0.099 4.408 4.320 -0.018 0.000 0.204 572 K C 1.818 178.454 176.600 0.061 0.000 1.051 572 K CA 0.919 57.228 56.287 0.037 0.000 0.949 572 K CB -0.772 31.761 32.500 0.055 0.000 0.726 572 K HN 0.487 nan 8.250 nan 0.000 0.443 573 L N -0.163 121.077 121.223 0.029 0.000 2.187 573 L HA -0.125 4.204 4.340 -0.018 0.000 0.213 573 L C 2.239 179.333 176.870 0.373 0.000 1.100 573 L CA 1.377 56.299 54.840 0.137 0.000 0.765 573 L CB -0.341 41.777 42.059 0.097 0.000 0.904 573 L HN 0.102 nan 8.230 nan 0.000 0.437 574 F N -1.271 118.697 119.950 0.031 0.000 2.446 574 F HA -0.059 4.458 4.527 -0.016 0.000 0.292 574 F C 2.639 178.451 175.800 0.021 0.000 1.096 574 F CA 0.354 58.369 58.000 0.024 0.000 1.438 574 F CB 0.056 39.069 39.000 0.022 0.000 1.107 574 F HN 0.118 nan 8.300 nan 0.000 0.546 575 S N 0.401 116.233 115.700 0.219 0.000 2.562 575 S HA 0.244 4.703 4.470 -0.018 0.000 0.221 575 S C 1.028 175.683 174.600 0.091 0.000 0.975 575 S CA 0.005 58.280 58.200 0.125 0.000 0.918 575 S CB -0.505 62.751 63.200 0.094 0.000 0.772 575 S HN 0.133 nan 8.310 nan 0.000 0.531 576 A N 0.000 122.882 122.820 0.103 0.000 2.254 576 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 576 A CA 0.000 52.082 52.037 0.075 0.000 0.836 576 A CB 0.000 19.050 19.000 0.083 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486