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 2ivh_1_A DATA FIRST_RESID 449 DATA SEQUENCE KPGKATGKGK PVNNKWLNNA GKDLGSPVPD RIANKLRDKE FKSFDDFRKK DATA SEQUENCE FWEEVSKDPE LSKQFSRNNN DRMKVGKAPK TRTQDVSGKR TSFELHQEKP DATA SEQUENCE ISXXXXVYDM DNISVVTPKR HIDIHRGK 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 449 K HA 0.000 nan 4.320 nan 0.000 0.191 449 K C 0.000 176.731 176.600 0.218 0.000 0.988 449 K CA 0.000 56.356 56.287 0.115 0.000 0.838 449 K CB 0.000 32.550 32.500 0.083 0.000 1.064 450 P HA 0.627 nan 4.420 nan 0.000 0.282 450 P C -0.167 177.317 177.300 0.306 0.000 1.249 450 P CA -0.113 63.135 63.100 0.247 0.000 0.806 450 P CB 1.893 33.671 31.700 0.131 0.000 0.984 451 G N 0.999 110.048 108.800 0.414 0.000 2.682 451 G HA2 0.490 4.450 3.960 -0.000 0.000 0.303 451 G HA3 0.490 4.450 3.960 -0.000 0.000 0.303 451 G C -1.811 173.249 174.900 0.267 0.000 1.341 451 G CA -0.716 44.626 45.100 0.403 0.000 0.784 451 G HN 0.607 nan 8.290 nan 0.000 0.497 452 K N -0.179 120.385 120.400 0.274 0.000 2.221 452 K HA 0.693 5.013 4.320 -0.000 0.000 0.258 452 K C -0.052 176.707 176.600 0.266 0.000 0.944 452 K CA -0.577 55.828 56.287 0.196 0.000 0.823 452 K CB 1.760 34.329 32.500 0.115 0.000 1.113 452 K HN 0.728 nan 8.250 nan 0.000 0.431 453 A N 2.634 125.633 122.820 0.299 0.000 2.409 453 A HA 0.330 4.650 4.320 -0.000 0.000 0.267 453 A C -0.315 177.381 177.584 0.186 0.000 1.127 453 A CA -0.049 52.158 52.037 0.284 0.000 0.795 453 A CB -0.075 19.205 19.000 0.466 0.000 1.061 453 A HN 0.781 nan 8.150 nan 0.000 0.502 454 T N -0.341 114.290 114.554 0.129 0.000 2.909 454 T HA 0.870 5.220 4.350 -0.000 0.000 0.299 454 T C -0.212 174.529 174.700 0.069 0.000 1.073 454 T CA -0.202 61.952 62.100 0.090 0.000 0.999 454 T CB 1.763 70.672 68.868 0.068 0.000 1.098 454 T HN 2.359 nan 8.240 nan 0.000 0.477 455 G N 1.034 109.871 108.800 0.061 0.000 2.312 455 G HA2 0.223 4.183 3.960 -0.000 0.000 0.347 455 G HA3 0.223 4.183 3.960 -0.000 0.000 0.347 455 G C -0.377 174.554 174.900 0.052 0.000 1.564 455 G CA -0.724 44.407 45.100 0.051 0.000 0.981 455 G HN 0.725 nan 8.290 nan 0.000 0.678 456 K N 0.345 120.770 120.400 0.042 0.000 2.356 456 K HA 0.410 4.730 4.320 -0.000 0.000 0.195 456 K C 1.722 178.345 176.600 0.039 0.000 1.037 456 K CA 0.606 56.914 56.287 0.036 0.000 1.014 456 K CB 0.512 33.028 32.500 0.027 0.000 0.815 456 K HN 1.810 nan 8.250 nan 0.000 0.507 457 G N 2.067 110.898 108.800 0.051 0.000 2.528 457 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.262 457 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.262 457 G C -0.601 174.329 174.900 0.050 0.000 1.200 457 G CA 0.040 45.177 45.100 0.061 0.000 0.951 457 G HN 0.230 nan 8.290 nan 0.000 0.566 458 K N 0.382 120.807 120.400 0.042 0.000 2.610 458 K HA 0.427 4.747 4.320 -0.000 0.000 0.278 458 K C -2.939 173.666 176.600 0.009 0.000 0.964 458 K CA -1.135 55.174 56.287 0.036 0.000 0.859 458 K CB 3.018 35.556 32.500 0.063 0.000 1.434 458 K HN 0.475 nan 8.250 nan 0.000 0.410 459 P HA 0.100 nan 4.420 nan 0.000 0.282 459 P C -0.755 176.540 177.300 -0.008 0.000 1.262 459 P CA -0.383 62.707 63.100 -0.017 0.000 0.773 459 P CB 0.893 32.589 31.700 -0.007 0.000 0.879 460 V N 1.518 121.399 119.914 -0.056 0.000 2.823 460 V HA 0.527 4.647 4.120 -0.000 0.000 0.312 460 V C 0.342 176.418 176.094 -0.029 0.000 1.072 460 V CA -0.971 61.313 62.300 -0.027 0.000 0.937 460 V CB 1.662 33.392 31.823 -0.155 0.000 1.013 460 V HN 0.681 nan 8.190 nan 0.000 0.430 461 N N 2.211 120.933 118.700 0.037 0.000 2.718 461 N HA 0.243 4.983 4.740 -0.000 0.000 0.298 461 N C 0.380 175.917 175.510 0.044 0.000 1.369 461 N CA -0.193 52.874 53.050 0.028 0.000 0.839 461 N CB 0.128 38.638 38.487 0.038 0.000 1.108 461 N HN 0.774 nan 8.380 nan 0.000 0.489 462 N N -0.627 118.099 118.700 0.044 0.000 2.280 462 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 462 N C -0.362 175.179 175.510 0.052 0.000 1.109 462 N CA 0.108 53.181 53.050 0.039 0.000 0.855 462 N CB 0.299 38.795 38.487 0.015 0.000 0.974 462 N HN 0.360 nan 8.380 nan 0.000 0.482 463 K N 0.024 120.473 120.400 0.082 0.000 2.758 463 K HA 0.055 4.375 4.320 -0.000 0.000 0.208 463 K C 0.412 177.094 176.600 0.138 0.000 1.091 463 K CA -0.704 55.626 56.287 0.072 0.000 1.059 463 K CB -0.185 32.346 32.500 0.051 0.000 0.801 463 K HN 0.090 nan 8.250 nan 0.000 0.470 464 W N 1.762 123.041 121.300 -0.034 0.000 2.289 464 W HA -0.235 4.425 4.660 -0.000 0.000 0.331 464 W C 0.860 177.379 176.519 0.000 0.000 1.283 464 W CA 1.694 59.034 57.345 -0.009 0.000 1.252 464 W CB -0.381 29.081 29.460 0.003 0.000 1.153 464 W HN 0.112 nan 8.180 nan 0.000 0.467 465 L N 0.970 122.037 121.223 -0.260 0.000 2.629 465 L HA 0.055 4.395 4.340 -0.000 0.000 0.230 465 L C 1.781 178.579 176.870 -0.121 0.000 1.151 465 L CA 0.071 54.658 54.840 -0.420 0.000 0.924 465 L CB -1.075 40.592 42.059 -0.652 0.000 1.137 465 L HN 0.181 nan 8.230 nan 0.000 0.457 466 N N 1.610 120.285 118.700 -0.041 0.000 2.069 466 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 466 N C 0.995 176.515 175.510 0.016 0.000 1.031 466 N CA 1.532 54.585 53.050 0.005 0.000 0.852 466 N CB -0.042 38.456 38.487 0.017 0.000 1.018 466 N HN 0.624 nan 8.380 nan 0.000 0.423 467 N N 0.047 118.753 118.700 0.010 0.000 2.378 467 N HA 0.247 4.987 4.740 -0.000 0.000 0.243 467 N C 0.466 175.984 175.510 0.014 0.000 1.137 467 N CA -0.306 52.754 53.050 0.017 0.000 0.862 467 N CB 0.635 39.136 38.487 0.023 0.000 1.116 467 N HN 0.047 nan 8.380 nan 0.000 0.499 468 A N -0.001 122.833 122.820 0.022 0.000 2.238 468 A HA 0.223 4.543 4.320 -0.000 0.000 0.208 468 A C 1.731 179.364 177.584 0.082 0.000 1.177 468 A CA 0.316 52.383 52.037 0.051 0.000 0.804 468 A CB -0.128 18.938 19.000 0.110 0.000 0.823 468 A HN 0.508 nan 8.150 nan 0.000 0.482 469 G N 0.064 108.896 108.800 0.054 0.000 3.519 469 G HA2 0.362 4.322 3.960 -0.000 0.000 0.269 469 G HA3 0.362 4.322 3.960 -0.000 0.000 0.269 469 G C 0.176 175.083 174.900 0.012 0.000 1.028 469 G CA -0.166 44.954 45.100 0.034 0.000 0.809 469 G HN 0.570 nan 8.290 nan 0.000 0.521 470 K N 0.280 120.685 120.400 0.007 0.000 2.464 470 K HA 0.572 4.892 4.320 -0.000 0.000 0.253 470 K C -0.647 175.945 176.600 -0.013 0.000 0.933 470 K CA -0.779 55.506 56.287 -0.004 0.000 0.801 470 K CB 2.259 34.761 32.500 0.003 0.000 1.271 470 K HN -0.095 nan 8.250 nan 0.000 0.430 471 D N 0.115 120.499 120.400 -0.026 0.000 3.955 471 D HA -0.249 4.391 4.640 -0.000 0.000 0.142 471 D C 0.564 176.826 176.300 -0.063 0.000 0.877 471 D CA 1.302 55.281 54.000 -0.035 0.000 1.100 471 D CB -0.586 40.206 40.800 -0.014 0.000 0.533 471 D HN 0.458 nan 8.370 nan 0.000 0.546 472 L N 1.982 123.181 121.223 -0.040 0.000 2.607 472 L HA 0.403 4.743 4.340 -0.000 0.000 0.228 472 L C 1.432 178.293 176.870 -0.014 0.000 1.123 472 L CA 1.831 56.643 54.840 -0.047 0.000 0.890 472 L CB -0.060 42.011 42.059 0.020 0.000 1.103 472 L HN 0.776 nan 8.230 nan 0.000 0.468 473 G N -1.271 107.526 108.800 -0.005 0.000 2.627 473 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 473 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 473 G C -0.395 174.519 174.900 0.024 0.000 1.331 473 G CA -0.407 44.698 45.100 0.008 0.000 0.891 473 G HN 0.072 nan 8.290 nan 0.000 0.539 474 S N 3.145 118.842 115.700 -0.004 0.000 2.565 474 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 474 S C -1.633 173.057 174.600 0.150 0.000 1.309 474 S CA -0.196 58.016 58.200 0.020 0.000 1.043 474 S CB 1.740 64.787 63.200 -0.254 0.000 0.939 474 S HN 0.752 nan 8.310 nan 0.000 0.504 475 P HA 0.218 nan 4.420 nan 0.000 0.276 475 P C -0.858 176.684 177.300 0.403 0.000 1.261 475 P CA -0.522 62.735 63.100 0.261 0.000 0.800 475 P CB 0.548 32.366 31.700 0.197 0.000 1.066 476 V N 3.109 123.186 119.914 0.271 0.000 2.415 476 V HA 0.104 4.224 4.120 -0.000 0.000 0.267 476 V C -1.922 174.277 176.094 0.174 0.000 1.042 476 V CA -1.339 61.145 62.300 0.308 0.000 1.000 476 V CB -0.092 31.870 31.823 0.233 0.000 1.015 476 V HN 0.539 nan 8.190 nan 0.000 0.478 477 P HA -0.018 nan 4.420 nan 0.000 0.261 477 P C 0.428 177.682 177.300 -0.077 0.000 1.183 477 P CA 0.094 63.095 63.100 -0.165 0.000 0.761 477 P CB 0.441 31.850 31.700 -0.485 0.000 0.785 478 D N 4.284 124.651 120.400 -0.054 0.000 2.149 478 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 478 D C 1.492 177.764 176.300 -0.045 0.000 1.001 478 D CA 1.748 55.732 54.000 -0.027 0.000 0.849 478 D CB -0.564 40.222 40.800 -0.023 0.000 0.939 478 D HN 0.204 nan 8.370 nan 0.000 0.449 479 R N -0.160 120.287 120.500 -0.087 0.000 2.096 479 R HA -0.029 4.311 4.340 -0.000 0.000 0.240 479 R C 2.437 178.682 176.300 -0.093 0.000 1.139 479 R CA 1.065 57.110 56.100 -0.092 0.000 0.952 479 R CB -0.479 29.746 30.300 -0.125 0.000 0.854 479 R HN 0.279 nan 8.270 nan 0.000 0.436 480 I N 0.115 120.608 120.570 -0.129 0.000 2.286 480 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 480 I C 2.198 178.302 176.117 -0.021 0.000 1.115 480 I CA 1.505 62.726 61.300 -0.131 0.000 1.392 480 I CB -1.389 36.481 38.000 -0.217 0.000 1.065 480 I HN 0.174 nan 8.210 nan 0.000 0.418 481 A N 1.266 124.103 122.820 0.028 0.000 1.930 481 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 481 A C 1.967 179.587 177.584 0.059 0.000 1.175 481 A CA 1.525 53.611 52.037 0.082 0.000 0.627 481 A CB -0.641 18.408 19.000 0.082 0.000 0.815 481 A HN 0.424 nan 8.150 nan 0.000 0.443 482 N N 0.081 118.794 118.700 0.021 0.000 2.453 482 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 482 N C 1.221 176.739 175.510 0.013 0.000 1.041 482 N CA 0.891 53.950 53.050 0.015 0.000 0.900 482 N CB -0.090 38.395 38.487 -0.004 0.000 0.961 482 N HN 0.439 nan 8.380 nan 0.000 0.443 483 K N 0.247 120.649 120.400 0.004 0.000 2.356 483 K HA 0.214 4.534 4.320 -0.000 0.000 0.195 483 K C 1.566 178.186 176.600 0.034 0.000 1.037 483 K CA 0.220 56.505 56.287 -0.003 0.000 1.014 483 K CB 0.508 32.984 32.500 -0.041 0.000 0.815 483 K HN 0.240 nan 8.250 nan 0.000 0.507 484 L N -0.156 121.118 121.223 0.084 0.000 2.575 484 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 484 L C 1.202 178.202 176.870 0.217 0.000 1.075 484 L CA -0.297 54.657 54.840 0.190 0.000 0.867 484 L CB 0.041 42.246 42.059 0.243 0.000 1.097 484 L HN -0.014 nan 8.230 nan 0.000 0.485 485 R N 1.642 122.232 120.500 0.149 0.000 2.619 485 R HA -0.149 4.191 4.340 -0.000 0.000 0.268 485 R C 0.083 176.439 176.300 0.093 0.000 0.990 485 R CA 0.923 57.100 56.100 0.127 0.000 1.092 485 R CB 0.108 30.457 30.300 0.082 0.000 0.935 485 R HN 0.250 nan 8.270 nan 0.000 0.415 486 D N 0.624 121.079 120.400 0.092 0.000 2.946 486 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 486 D C -0.769 175.537 176.300 0.009 0.000 1.068 486 D CA 1.460 55.490 54.000 0.049 0.000 1.011 486 D CB -0.330 40.486 40.800 0.026 0.000 1.105 486 D HN 0.587 nan 8.370 nan 0.000 0.425 487 K N 1.045 121.448 120.400 0.006 0.000 2.118 487 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 487 K C 0.500 176.892 176.600 -0.346 0.000 0.991 487 K CA -0.373 55.807 56.287 -0.177 0.000 0.916 487 K CB 1.785 34.142 32.500 -0.239 0.000 1.041 487 K HN 0.136 nan 8.250 nan 0.000 0.455 488 E N 1.851 121.782 120.200 -0.447 0.000 2.349 488 E HA 0.252 4.602 4.350 -0.000 0.000 0.262 488 E C -1.320 174.755 176.600 -0.875 0.000 1.088 488 E CA -0.387 55.764 56.400 -0.416 0.000 0.899 488 E CB 0.560 30.134 29.700 -0.210 0.000 1.044 488 E HN 0.270 nan 8.360 nan 0.000 0.420 489 F N 1.800 121.629 119.950 -0.203 0.000 2.574 489 F HA 0.298 4.825 4.527 -0.000 0.000 0.313 489 F C 0.665 176.401 175.800 -0.107 0.000 1.130 489 F CA -0.933 56.915 58.000 -0.252 0.000 0.936 489 F CB 1.946 40.587 39.000 -0.598 0.000 1.219 489 F HN 0.428 nan 8.300 nan 0.000 0.445 490 K N 0.752 121.239 120.400 0.145 0.000 2.366 490 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 490 K C 0.268 177.013 176.600 0.242 0.000 1.044 490 K CA 0.621 57.003 56.287 0.158 0.000 0.973 490 K CB 0.094 32.657 32.500 0.104 0.000 0.767 490 K HN 0.718 nan 8.250 nan 0.000 0.475 491 S N -2.119 113.768 115.700 0.313 0.000 2.636 491 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 491 S C 0.246 175.137 174.600 0.485 0.000 1.147 491 S CA -0.858 57.573 58.200 0.384 0.000 0.815 491 S CB -0.045 63.307 63.200 0.253 0.000 1.119 491 S HN -0.048 nan 8.310 nan 0.000 0.470 492 F N 1.640 121.795 119.950 0.342 0.000 2.186 492 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 492 F C 1.787 177.735 175.800 0.247 0.000 1.090 492 F CA 1.953 60.146 58.000 0.323 0.000 1.307 492 F CB -0.407 38.684 39.000 0.153 0.000 1.019 492 F HN 0.694 nan 8.300 nan 0.000 0.489 493 D N 0.218 120.767 120.400 0.250 0.000 2.123 493 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 493 D C 1.923 178.265 176.300 0.070 0.000 0.992 493 D CA 1.637 55.723 54.000 0.143 0.000 0.833 493 D CB -0.546 40.349 40.800 0.158 0.000 0.954 493 D HN 0.335 nan 8.370 nan 0.000 0.455 494 D N -0.361 120.110 120.400 0.118 0.000 2.084 494 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 494 D C 1.958 178.272 176.300 0.022 0.000 0.990 494 D CA 0.582 54.664 54.000 0.136 0.000 0.826 494 D CB -0.473 40.478 40.800 0.252 0.000 0.971 494 D HN 0.164 nan 8.370 nan 0.000 0.453 495 F N 1.278 121.023 119.950 -0.341 0.000 2.126 495 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 495 F C 2.492 177.947 175.800 -0.576 0.000 1.096 495 F CA 1.760 59.227 58.000 -0.889 0.000 1.255 495 F CB -0.203 38.139 39.000 -1.097 0.000 0.997 495 F HN -0.134 nan 8.300 nan 0.000 0.479 496 R N 0.702 120.911 120.500 -0.485 0.000 2.080 496 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 496 R C 2.311 178.527 176.300 -0.140 0.000 1.137 496 R CA 2.026 57.905 56.100 -0.367 0.000 0.943 496 R CB -0.275 29.952 30.300 -0.121 0.000 0.846 496 R HN 0.267 nan 8.270 nan 0.000 0.431 497 K N 0.218 120.608 120.400 -0.017 0.000 2.032 497 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 497 K C 2.114 178.713 176.600 -0.001 0.000 1.048 497 K CA 1.442 57.776 56.287 0.079 0.000 0.927 497 K CB -0.069 32.475 32.500 0.074 0.000 0.712 497 K HN 0.096 nan 8.250 nan 0.000 0.441 498 K N 0.455 120.805 120.400 -0.083 0.000 2.152 498 K HA -0.164 4.155 4.320 -0.000 0.000 0.206 498 K C 1.990 178.458 176.600 -0.221 0.000 1.048 498 K CA 1.126 57.361 56.287 -0.087 0.000 0.933 498 K CB -0.396 32.140 32.500 0.060 0.000 0.721 498 K HN 0.173 nan 8.250 nan 0.000 0.447 499 F N -0.045 119.542 119.950 -0.605 0.000 2.113 499 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 499 F C 1.966 177.488 175.800 -0.464 0.000 1.103 499 F CA 1.353 58.917 58.000 -0.726 0.000 1.248 499 F CB -0.425 37.899 39.000 -1.127 0.000 0.999 499 F HN -0.006 nan 8.300 nan 0.000 0.475 500 W N 0.843 122.049 121.300 -0.157 0.000 2.402 500 W HA -0.072 4.588 4.660 -0.000 0.000 0.286 500 W C 2.400 178.773 176.519 -0.243 0.000 1.221 500 W CA 0.998 58.212 57.345 -0.217 0.000 1.257 500 W CB -0.410 29.017 29.460 -0.056 0.000 1.120 500 W HN 0.044 nan 8.180 nan 0.000 0.551 501 E N 0.303 120.512 120.200 0.014 0.000 2.077 501 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 501 E C 2.066 178.607 176.600 -0.099 0.000 0.989 501 E CA 1.261 57.643 56.400 -0.029 0.000 0.800 501 E CB -0.075 29.611 29.700 -0.024 0.000 0.746 501 E HN 0.120 nan 8.360 nan 0.000 0.452 502 E N 0.074 120.161 120.200 -0.188 0.000 2.106 502 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 502 E C 2.217 178.677 176.600 -0.234 0.000 0.984 502 E CA 0.680 56.952 56.400 -0.213 0.000 0.806 502 E CB -0.134 29.404 29.700 -0.270 0.000 0.750 502 E HN 0.142 nan 8.360 nan 0.000 0.458 503 V N 1.743 121.467 119.914 -0.317 0.000 2.490 503 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 503 V C 2.529 178.564 176.094 -0.097 0.000 1.061 503 V CA 1.900 64.056 62.300 -0.240 0.000 1.064 503 V CB -0.811 30.895 31.823 -0.196 0.000 0.670 503 V HN 0.311 nan 8.190 nan 0.000 0.461 504 S N -0.120 115.535 115.700 -0.075 0.000 2.474 504 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 504 S C 1.813 176.394 174.600 -0.031 0.000 0.997 504 S CA 1.131 59.309 58.200 -0.037 0.000 0.949 504 S CB -0.319 62.861 63.200 -0.033 0.000 0.766 504 S HN 0.665 nan 8.310 nan 0.000 0.517 505 K N 0.859 121.225 120.400 -0.057 0.000 2.314 505 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 505 K C 0.355 176.924 176.600 -0.052 0.000 1.045 505 K CA 0.381 56.638 56.287 -0.050 0.000 0.988 505 K CB -0.001 32.464 32.500 -0.059 0.000 0.783 505 K HN 0.373 nan 8.250 nan 0.000 0.484 506 D N 1.615 121.973 120.400 -0.070 0.000 2.336 506 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 506 D C -2.038 174.241 176.300 -0.035 0.000 1.213 506 D CA -2.100 51.856 54.000 -0.072 0.000 0.870 506 D CB 1.512 42.238 40.800 -0.124 0.000 1.076 506 D HN -0.141 nan 8.370 nan 0.000 0.483 507 P HA -0.168 nan 4.420 nan 0.000 0.214 507 P C 0.828 178.129 177.300 0.002 0.000 1.163 507 P CA 1.367 64.464 63.100 -0.006 0.000 0.889 507 P CB 0.265 31.958 31.700 -0.012 0.000 0.790 508 E N -0.997 119.191 120.200 -0.019 0.000 2.209 508 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 508 E C 1.952 178.550 176.600 -0.005 0.000 0.993 508 E CA 0.776 57.165 56.400 -0.020 0.000 0.819 508 E CB -0.496 29.178 29.700 -0.044 0.000 0.745 508 E HN 0.275 nan 8.360 nan 0.000 0.477 509 L N -0.040 121.182 121.223 -0.002 0.000 2.145 509 L HA -0.039 4.301 4.340 -0.000 0.000 0.201 509 L C 2.400 179.426 176.870 0.260 0.000 1.075 509 L CA 0.460 55.346 54.840 0.077 0.000 0.773 509 L CB -0.072 41.965 42.059 -0.036 0.000 0.936 509 L HN 0.010 nan 8.230 nan 0.000 0.451 510 S N 0.077 115.899 115.700 0.203 0.000 2.400 510 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 510 S C 1.743 176.478 174.600 0.225 0.000 1.025 510 S CA 1.232 59.591 58.200 0.265 0.000 0.993 510 S CB -0.168 63.108 63.200 0.127 0.000 0.808 510 S HN 0.318 nan 8.310 nan 0.000 0.478 511 K N 0.848 121.320 120.400 0.121 0.000 2.519 511 K HA -0.043 4.277 4.320 -0.000 0.000 0.196 511 K C 1.680 178.299 176.600 0.032 0.000 1.041 511 K CA 0.719 57.047 56.287 0.067 0.000 0.954 511 K CB -0.062 32.458 32.500 0.035 0.000 0.774 511 K HN 0.470 nan 8.250 nan 0.000 0.480 512 Q N -0.625 119.179 119.800 0.006 0.000 2.319 512 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 512 Q C -0.644 175.094 176.000 -0.437 0.000 0.896 512 Q CA 0.126 55.800 55.803 -0.215 0.000 0.942 512 Q CB 0.443 29.002 28.738 -0.299 0.000 1.083 512 Q HN 0.089 nan 8.270 nan 0.000 0.510 513 F N 0.650 120.646 119.950 0.077 0.000 2.507 513 F HA 0.243 4.770 4.527 -0.000 0.000 0.325 513 F C 0.614 176.440 175.800 0.044 0.000 1.116 513 F CA -1.287 56.753 58.000 0.066 0.000 0.930 513 F CB 1.424 40.467 39.000 0.072 0.000 1.146 513 F HN -0.140 nan 8.300 nan 0.000 0.447 514 S N 1.823 117.641 115.700 0.196 0.000 2.572 514 S HA -0.006 4.464 4.470 -0.000 0.000 0.262 514 S C 1.482 176.149 174.600 0.113 0.000 1.375 514 S CA -0.399 57.872 58.200 0.118 0.000 0.996 514 S CB 0.687 63.941 63.200 0.091 0.000 0.892 514 S HN 0.770 nan 8.310 nan 0.000 0.562 515 R N 1.455 121.997 120.500 0.071 0.000 2.091 515 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 515 R C 2.140 178.465 176.300 0.042 0.000 1.136 515 R CA 2.351 58.482 56.100 0.052 0.000 0.959 515 R CB -1.316 29.005 30.300 0.035 0.000 0.856 515 R HN 0.903 nan 8.270 nan 0.000 0.437 516 N N -0.718 118.005 118.700 0.039 0.000 2.084 516 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 516 N C 1.165 176.684 175.510 0.016 0.000 1.030 516 N CA 1.169 54.232 53.050 0.023 0.000 0.849 516 N CB -0.084 38.415 38.487 0.020 0.000 1.012 516 N HN 0.283 nan 8.380 nan 0.000 0.423 517 N N 1.189 119.917 118.700 0.046 0.000 2.104 517 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 517 N C 1.175 176.661 175.510 -0.042 0.000 1.024 517 N CA 1.147 54.208 53.050 0.019 0.000 0.853 517 N CB -0.731 37.849 38.487 0.154 0.000 1.008 517 N HN 0.401 nan 8.380 nan 0.000 0.424 518 N N 0.527 119.240 118.700 0.022 0.000 2.223 518 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 518 N C 0.906 176.403 175.510 -0.021 0.000 1.016 518 N CA 0.880 53.931 53.050 0.001 0.000 0.863 518 N CB 0.015 38.533 38.487 0.051 0.000 0.983 518 N HN 0.183 nan 8.380 nan 0.000 0.429 519 D N 0.549 120.942 120.400 -0.012 0.000 2.117 519 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 519 D C 1.935 178.216 176.300 -0.032 0.000 0.987 519 D CA 0.940 54.931 54.000 -0.015 0.000 0.829 519 D CB -0.008 40.787 40.800 -0.008 0.000 0.961 519 D HN 0.226 nan 8.370 nan 0.000 0.460 520 R N -0.121 120.347 120.500 -0.053 0.000 2.073 520 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 520 R C 2.472 178.721 176.300 -0.085 0.000 1.134 520 R CA 1.092 57.147 56.100 -0.075 0.000 0.952 520 R CB -0.250 29.981 30.300 -0.114 0.000 0.850 520 R HN 0.247 nan 8.270 nan 0.000 0.433 521 M N 0.516 120.048 119.600 -0.113 0.000 2.229 521 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 521 M C 1.820 178.113 176.300 -0.012 0.000 1.063 521 M CA 1.536 56.794 55.300 -0.070 0.000 1.114 521 M CB -0.182 32.350 32.600 -0.113 0.000 1.387 521 M HN 0.032 nan 8.290 nan 0.000 0.420 522 K N 0.289 120.675 120.400 -0.023 0.000 2.360 522 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 522 K C 1.504 178.102 176.600 -0.002 0.000 1.046 522 K CA 1.087 57.367 56.287 -0.012 0.000 0.945 522 K CB -0.048 32.445 32.500 -0.012 0.000 0.750 522 K HN 0.399 nan 8.250 nan 0.000 0.464 523 V N -4.854 115.060 119.914 0.000 0.000 3.380 523 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 523 V C 0.837 176.947 176.094 0.026 0.000 1.434 523 V CA 0.211 62.516 62.300 0.009 0.000 1.075 523 V CB 0.341 32.166 31.823 0.003 0.000 0.954 523 V HN 0.290 nan 8.190 nan 0.000 0.444 524 G N 0.555 109.382 108.800 0.046 0.000 2.194 524 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 524 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 524 G C 0.177 175.143 174.900 0.111 0.000 0.987 524 G CA 0.141 45.301 45.100 0.101 0.000 0.635 524 G HN 0.591 nan 8.290 nan 0.000 0.520 525 K N 0.967 121.371 120.400 0.007 0.000 2.185 525 K HA 0.650 4.970 4.320 -0.000 0.000 0.271 525 K C 0.741 177.156 176.600 -0.308 0.000 1.013 525 K CA 0.137 56.379 56.287 -0.075 0.000 0.943 525 K CB 1.415 33.871 32.500 -0.074 0.000 0.998 525 K HN 0.478 nan 8.250 nan 0.000 0.468 526 A N 4.023 126.549 122.820 -0.491 0.000 2.407 526 A HA 0.309 4.629 4.320 -0.000 0.000 0.248 526 A C -2.255 174.935 177.584 -0.657 0.000 1.082 526 A CA -1.284 50.099 52.037 -1.090 0.000 0.785 526 A CB -0.195 18.344 19.000 -0.768 0.000 1.020 526 A HN 0.390 nan 8.150 nan 0.000 0.489 527 P HA 0.236 nan 4.420 nan 0.000 0.272 527 P C -0.684 176.599 177.300 -0.027 0.000 1.223 527 P CA -0.227 62.703 63.100 -0.283 0.000 0.784 527 P CB 0.428 31.953 31.700 -0.293 0.000 0.923 528 K N 1.179 121.583 120.400 0.007 0.000 2.276 528 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 528 K C 0.698 177.271 176.600 -0.045 0.000 1.044 528 K CA 0.006 56.267 56.287 -0.044 0.000 0.944 528 K CB 0.028 32.506 32.500 -0.037 0.000 1.012 528 K HN 0.346 nan 8.250 nan 0.000 0.472 529 T N 2.047 116.400 114.554 -0.335 0.000 2.698 529 T HA 0.208 4.558 4.350 -0.000 0.000 0.295 529 T C 0.174 174.759 174.700 -0.192 0.000 1.007 529 T CA -0.413 61.359 62.100 -0.547 0.000 0.980 529 T CB 0.397 68.742 68.868 -0.871 0.000 1.036 529 T HN 0.487 nan 8.240 nan 0.000 0.526 530 R N 0.526 120.944 120.500 -0.136 0.000 2.784 530 R HA 0.130 4.470 4.340 -0.000 0.000 0.266 530 R C 2.072 178.325 176.300 -0.079 0.000 1.044 530 R CA 0.454 56.519 56.100 -0.059 0.000 1.151 530 R CB 0.131 30.412 30.300 -0.031 0.000 1.037 530 R HN 0.896 nan 8.270 nan 0.000 0.478 531 T N -1.656 112.869 114.554 -0.048 0.000 2.833 531 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 531 T C 1.506 176.179 174.700 -0.045 0.000 1.054 531 T CA 1.395 63.468 62.100 -0.045 0.000 1.135 531 T CB -0.064 68.787 68.868 -0.028 0.000 0.869 531 T HN 0.750 nan 8.240 nan 0.000 0.466 532 Q N 0.126 119.902 119.800 -0.040 0.000 2.403 532 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 532 Q C 0.636 176.611 176.000 -0.042 0.000 0.932 532 Q CA 0.585 56.367 55.803 -0.034 0.000 0.945 532 Q CB 0.076 28.800 28.738 -0.023 0.000 1.045 532 Q HN 0.348 nan 8.270 nan 0.000 0.511 533 D N 1.362 121.722 120.400 -0.066 0.000 2.402 533 D HA 0.086 4.726 4.640 -0.000 0.000 0.216 533 D C 0.546 176.788 176.300 -0.097 0.000 1.128 533 D CA 0.027 53.979 54.000 -0.080 0.000 0.833 533 D CB 0.935 41.669 40.800 -0.111 0.000 0.971 533 D HN 0.266 nan 8.370 nan 0.000 0.503 534 V N -1.974 117.889 119.914 -0.084 0.000 3.403 534 V HA 0.642 4.762 4.120 -0.000 0.000 0.305 534 V C 0.329 176.398 176.094 -0.042 0.000 1.060 534 V CA -0.605 61.650 62.300 -0.075 0.000 1.053 534 V CB 1.729 33.510 31.823 -0.069 0.000 1.198 534 V HN -0.102 nan 8.190 nan 0.000 0.447 535 S N 0.342 116.023 115.700 -0.030 0.000 2.620 535 S HA 0.620 5.090 4.470 -0.000 0.000 0.244 535 S C 0.289 174.880 174.600 -0.015 0.000 1.192 535 S CA 0.557 58.747 58.200 -0.016 0.000 1.148 535 S CB 0.077 63.275 63.200 -0.004 0.000 1.106 535 S HN 2.428 nan 8.310 nan 0.000 0.474 536 G N 5.469 114.259 108.800 -0.016 0.000 2.629 536 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.313 536 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.313 536 G C 0.754 175.645 174.900 -0.015 0.000 1.217 536 G CA 0.684 45.776 45.100 -0.014 0.000 0.994 536 G HN 0.592 nan 8.290 nan 0.000 0.549 537 K N 1.354 121.747 120.400 -0.011 0.000 2.296 537 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 537 K C 1.414 178.006 176.600 -0.012 0.000 1.048 537 K CA 0.341 56.621 56.287 -0.011 0.000 0.966 537 K CB 0.071 32.568 32.500 -0.006 0.000 0.754 537 K HN 0.480 nan 8.250 nan 0.000 0.466 538 R N 1.444 121.939 120.500 -0.009 0.000 2.309 538 R HA 0.030 4.370 4.340 -0.000 0.000 0.331 538 R C 0.894 177.175 176.300 -0.031 0.000 1.116 538 R CA 0.200 56.297 56.100 -0.006 0.000 0.970 538 R CB 0.245 30.553 30.300 0.013 0.000 1.024 538 R HN -0.037 nan 8.270 nan 0.000 0.472 539 T N -0.523 114.003 114.554 -0.047 0.000 3.040 539 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 539 T C 0.203 174.825 174.700 -0.131 0.000 1.005 539 T CA -0.073 61.977 62.100 -0.084 0.000 0.906 539 T CB 0.439 69.267 68.868 -0.066 0.000 1.082 539 T HN 0.309 nan 8.240 nan 0.000 0.531 540 S N 0.860 116.501 115.700 -0.099 0.000 2.651 540 S HA 0.658 5.128 4.470 -0.000 0.000 0.291 540 S C -0.689 173.849 174.600 -0.104 0.000 1.141 540 S CA -0.577 57.553 58.200 -0.115 0.000 1.027 540 S CB 0.561 63.721 63.200 -0.067 0.000 1.043 540 S HN 0.322 nan 8.310 nan 0.000 0.530 541 F N 2.243 122.158 119.950 -0.058 0.000 2.563 541 F HA 0.141 4.668 4.527 -0.000 0.000 0.363 541 F C 1.282 177.185 175.800 0.171 0.000 1.123 541 F CA 0.486 58.514 58.000 0.046 0.000 1.307 541 F CB 0.414 39.438 39.000 0.041 0.000 1.115 541 F HN 0.520 nan 8.300 nan 0.000 0.592 542 E N 2.916 123.356 120.200 0.399 0.000 2.263 542 E HA 0.512 4.862 4.350 -0.000 0.000 0.264 542 E C -1.199 175.591 176.600 0.316 0.000 0.923 542 E CA -1.010 55.613 56.400 0.372 0.000 0.802 542 E CB 2.220 32.148 29.700 0.379 0.000 1.228 542 E HN 0.383 nan 8.360 nan 0.000 0.417 543 L N 2.104 123.525 121.223 0.329 0.000 2.272 543 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 543 L C -0.370 176.627 176.870 0.212 0.000 1.032 543 L CA -0.671 54.315 54.840 0.243 0.000 0.810 543 L CB 0.662 42.906 42.059 0.309 0.000 1.205 543 L HN 0.508 nan 8.230 nan 0.000 0.422 544 H N 3.170 122.211 119.070 -0.047 0.000 2.467 544 H HA 0.341 4.897 4.556 -0.000 0.000 0.331 544 H C -0.748 174.577 175.328 -0.006 0.000 1.120 544 H CA -0.374 55.646 56.048 -0.047 0.000 1.270 544 H CB 1.459 31.119 29.762 -0.170 0.000 1.466 544 H HN 0.549 nan 8.280 nan 0.000 0.504 545 Q N 3.544 122.933 119.800 -0.685 0.000 2.333 545 Q HA 0.251 4.591 4.340 -0.000 0.000 0.265 545 Q C -1.055 174.507 176.000 -0.730 0.000 0.989 545 Q CA -0.936 54.500 55.803 -0.612 0.000 0.842 545 Q CB 0.949 29.346 28.738 -0.567 0.000 1.262 545 Q HN 0.611 nan 8.270 nan 0.000 0.451 546 E N 3.381 123.303 120.200 -0.462 0.000 2.200 546 E HA 0.320 4.670 4.350 -0.000 0.000 0.283 546 E C -1.286 175.218 176.600 -0.161 0.000 1.015 546 E CA -0.279 55.981 56.400 -0.233 0.000 0.819 546 E CB 1.162 30.822 29.700 -0.066 0.000 1.081 546 E HN 0.564 nan 8.360 nan 0.000 0.397 547 K N 1.595 121.927 120.400 -0.115 0.000 2.583 547 K HA 0.423 4.743 4.320 -0.000 0.000 0.260 547 K C -2.874 173.688 176.600 -0.062 0.000 0.931 547 K CA -1.260 54.968 56.287 -0.097 0.000 0.849 547 K CB -0.445 31.970 32.500 -0.141 0.000 1.347 547 K HN 0.109 nan 8.250 nan 0.000 0.425 548 P HA 0.111 nan 4.420 nan 0.000 0.270 548 P C 0.635 177.913 177.300 -0.035 0.000 1.216 548 P CA -0.393 62.687 63.100 -0.033 0.000 0.788 548 P CB 0.394 32.075 31.700 -0.031 0.000 0.883 549 I N -0.950 119.606 120.570 -0.024 0.000 2.208 549 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 549 I C 1.465 177.564 176.117 -0.031 0.000 1.097 549 I CA 0.931 62.216 61.300 -0.023 0.000 1.363 549 I CB -1.130 36.861 38.000 -0.016 0.000 1.051 549 I HN 0.402 nan 8.210 nan 0.000 0.413 556 Y N 1.600 121.846 120.300 -0.090 0.000 2.584 556 Y HA 0.467 5.017 4.550 -0.000 0.000 0.358 556 Y C 0.207 175.975 175.900 -0.220 0.000 1.028 556 Y CA -0.763 57.195 58.100 -0.237 0.000 1.148 556 Y CB 1.080 39.353 38.460 -0.312 0.000 1.126 556 Y HN 0.623 nan 8.280 nan 0.000 0.658 557 D N 2.455 122.795 120.400 -0.100 0.000 2.402 557 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 557 D C 0.920 177.174 176.300 -0.076 0.000 1.226 557 D CA 0.122 54.085 54.000 -0.061 0.000 0.918 557 D CB 0.750 41.513 40.800 -0.062 0.000 1.043 557 D HN 0.538 nan 8.370 nan 0.000 0.506 558 M N 1.466 121.044 119.600 -0.037 0.000 2.706 558 M HA -0.092 4.387 4.480 -0.000 0.000 0.251 558 M C 0.487 176.803 176.300 0.026 0.000 1.070 558 M CA 0.765 56.069 55.300 0.007 0.000 1.073 558 M CB 0.253 32.921 32.600 0.113 0.000 1.449 558 M HN 0.215 nan 8.290 nan 0.000 0.531 559 D N -0.228 120.178 120.400 0.010 0.000 2.349 559 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 559 D C 0.663 176.964 176.300 0.003 0.000 1.063 559 D CA 0.416 54.428 54.000 0.019 0.000 0.847 559 D CB 0.196 41.008 40.800 0.020 0.000 0.933 559 D HN 0.309 nan 8.370 nan 0.000 0.513 560 N N 0.173 118.856 118.700 -0.028 0.000 2.197 560 N HA 0.198 4.938 4.740 -0.000 0.000 0.228 560 N C -0.197 175.265 175.510 -0.080 0.000 1.212 560 N CA -0.034 52.986 53.050 -0.051 0.000 0.883 560 N CB 1.865 40.303 38.487 -0.081 0.000 1.107 560 N HN 0.158 nan 8.380 nan 0.000 0.519 561 I N 1.159 121.698 120.570 -0.051 0.000 2.406 561 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 561 I C -0.160 175.955 176.117 -0.003 0.000 0.999 561 I CA -0.412 60.859 61.300 -0.047 0.000 1.124 561 I CB 1.599 39.564 38.000 -0.058 0.000 1.289 561 I HN -0.078 nan 8.210 nan 0.000 0.441 562 S N 4.968 120.682 115.700 0.024 0.000 2.632 562 S HA 0.698 5.168 4.470 -0.000 0.000 0.289 562 S C -0.837 173.781 174.600 0.030 0.000 1.115 562 S CA -0.845 57.385 58.200 0.049 0.000 0.889 562 S CB 2.133 65.385 63.200 0.088 0.000 1.116 562 S HN 0.204 nan 8.310 nan 0.000 0.486 563 V N 1.988 121.919 119.914 0.029 0.000 2.383 563 V HA 0.663 4.783 4.120 -0.000 0.000 0.275 563 V C 0.103 176.244 176.094 0.078 0.000 1.036 563 V CA -0.422 61.910 62.300 0.053 0.000 0.889 563 V CB 0.587 32.377 31.823 -0.054 0.000 0.985 563 V HN 0.941 nan 8.190 nan 0.000 0.459 564 V N 1.685 121.685 119.914 0.143 0.000 3.102 564 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 564 V C 0.043 176.272 176.094 0.226 0.000 1.135 564 V CA -0.707 61.665 62.300 0.120 0.000 1.022 564 V CB 2.043 33.820 31.823 -0.078 0.000 1.056 564 V HN 0.827 nan 8.190 nan 0.000 0.436 565 T N -1.032 113.598 114.554 0.125 0.000 2.889 565 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 565 T C -1.807 172.911 174.700 0.030 0.000 0.995 565 T CA -1.578 60.508 62.100 -0.024 0.000 1.092 565 T CB 1.231 70.059 68.868 -0.067 0.000 0.954 565 T HN 0.564 nan 8.240 nan 0.000 0.506 566 P HA -0.200 nan 4.420 nan 0.000 0.218 566 P C 1.605 178.944 177.300 0.066 0.000 1.154 566 P CA 1.268 64.410 63.100 0.071 0.000 0.872 566 P CB 0.116 31.819 31.700 0.005 0.000 0.790 567 K N -0.411 119.997 120.400 0.014 0.000 2.009 567 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 567 K C 2.295 178.914 176.600 0.033 0.000 1.049 567 K CA 1.666 57.960 56.287 0.012 0.000 0.929 567 K CB -0.274 32.220 32.500 -0.011 0.000 0.714 567 K HN -0.188 nan 8.250 nan 0.000 0.440 568 R N 0.243 120.765 120.500 0.036 0.000 2.115 568 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 568 R C 2.003 178.347 176.300 0.075 0.000 1.111 568 R CA 1.872 57.992 56.100 0.033 0.000 0.976 568 R CB -0.703 29.608 30.300 0.018 0.000 0.870 568 R HN 0.498 nan 8.270 nan 0.000 0.445 569 H N -0.918 118.152 119.070 -0.001 0.000 2.428 569 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 569 H C 1.318 176.684 175.328 0.064 0.000 1.062 569 H CA 1.034 57.098 56.048 0.026 0.000 1.350 569 H CB 0.322 30.148 29.762 0.108 0.000 1.403 569 H HN 0.123 nan 8.280 nan 0.000 0.533 570 I N 1.061 121.698 120.570 0.111 0.000 2.252 570 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 570 I C 1.840 177.974 176.117 0.029 0.000 1.102 570 I CA 1.070 62.393 61.300 0.038 0.000 1.385 570 I CB -0.914 37.098 38.000 0.020 0.000 1.064 570 I HN 0.329 nan 8.210 nan 0.000 0.414 571 D N 1.033 121.442 120.400 0.015 0.000 2.097 571 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 571 D C 2.377 178.652 176.300 -0.041 0.000 0.989 571 D CA 1.092 55.087 54.000 -0.010 0.000 0.827 571 D CB -0.110 40.681 40.800 -0.014 0.000 0.966 571 D HN 0.277 nan 8.370 nan 0.000 0.456 572 I N 0.853 121.374 120.570 -0.081 0.000 2.118 572 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 572 I C 1.670 177.643 176.117 -0.240 0.000 1.070 572 I CA 1.232 62.409 61.300 -0.206 0.000 1.327 572 I CB -0.369 37.413 38.000 -0.363 0.000 1.034 572 I HN 0.135 nan 8.210 nan 0.000 0.405 573 H N 1.740 120.793 119.070 -0.029 0.000 2.612 573 H HA 0.071 4.627 4.556 -0.000 0.000 0.285 573 H C 0.753 176.062 175.328 -0.032 0.000 1.066 573 H CA 0.498 56.525 56.048 -0.034 0.000 1.180 573 H CB -0.254 29.461 29.762 -0.079 0.000 1.312 573 H HN 0.542 nan 8.280 nan 0.000 0.606 574 R N -1.943 118.574 120.500 0.027 0.000 2.548 574 R HA 0.272 4.612 4.340 -0.000 0.000 0.449 574 R C 0.803 177.100 176.300 -0.004 0.000 0.928 574 R CA 0.290 56.399 56.100 0.016 0.000 1.107 574 R CB -0.016 30.292 30.300 0.013 0.000 1.557 574 R HN 0.105 nan 8.270 nan 0.000 0.584 575 G N 1.059 109.848 108.800 -0.019 0.000 2.253 575 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.251 575 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.251 575 G C 0.004 174.885 174.900 -0.032 0.000 0.998 575 G CA 0.412 45.497 45.100 -0.024 0.000 0.621 575 G HN 0.498 nan 8.290 nan 0.000 0.524 576 K N 0.000 120.381 120.400 -0.032 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 576 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543