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 1oqv_1_C DATA FIRST_RESID 429 DATA SEQUENCE DSQNMTKAAQ SLNSIQVALT QTYRGLGNYP ATADATAASK LTSGLVSLGK DATA SEQUENCE ISSDEAKNPF IGTNMNIFSF PRNAAANKAF AISVDGLTQA QcKTLITSVG DATA SEQUENCE DMFPYIAIKA GGAVALADLG DFENSAAAAE TGVGVIKSIA PASKNLDLTN DATA SEQUENCE ITHVEKLcKG TAPFGVAFGN S 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 429 D HA 0.000 nan 4.640 nan 0.000 0.175 429 D C 0.000 176.314 176.300 0.024 0.000 2.045 429 D CA 0.000 54.013 54.000 0.021 0.000 0.868 429 D CB 0.000 40.809 40.800 0.015 0.000 0.688 430 S N 0.469 116.191 115.700 0.037 0.000 2.549 430 S HA 0.086 4.556 4.470 -0.000 0.000 0.279 430 S C 1.719 176.330 174.600 0.019 0.000 1.321 430 S CA 0.055 58.278 58.200 0.038 0.000 1.054 430 S CB 1.664 64.904 63.200 0.067 0.000 0.899 430 S HN 0.253 nan 8.310 nan 0.000 0.497 431 Q N 3.463 123.262 119.800 -0.001 0.000 2.077 431 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 431 Q C 1.338 177.297 176.000 -0.067 0.000 0.989 431 Q CA 1.865 57.652 55.803 -0.028 0.000 0.853 431 Q CB -0.574 28.144 28.738 -0.033 0.000 0.907 431 Q HN 0.711 nan 8.270 nan 0.000 0.418 432 N N -0.162 118.475 118.700 -0.105 0.000 2.244 432 N HA -0.020 4.720 4.740 -0.000 0.000 0.183 432 N C 1.657 177.033 175.510 -0.224 0.000 1.016 432 N CA 1.184 54.054 53.050 -0.301 0.000 0.866 432 N CB -0.099 38.084 38.487 -0.507 0.000 0.980 432 N HN 0.297 nan 8.380 nan 0.000 0.430 433 M N 0.417 120.035 119.600 0.029 0.000 2.132 433 M HA -0.054 4.425 4.480 -0.000 0.000 0.263 433 M C 2.033 178.373 176.300 0.066 0.000 1.065 433 M CA 1.321 56.712 55.300 0.152 0.000 1.122 433 M CB -1.421 31.277 32.600 0.162 0.000 1.365 433 M HN 0.240 nan 8.290 nan 0.000 0.411 434 T N -1.866 112.702 114.554 0.023 0.000 2.857 434 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 434 T C 1.924 176.621 174.700 -0.005 0.000 1.048 434 T CA 1.175 63.282 62.100 0.012 0.000 1.139 434 T CB -0.236 68.636 68.868 0.006 0.000 0.874 434 T HN 0.298 nan 8.240 nan 0.000 0.455 435 K N 1.428 121.806 120.400 -0.036 0.000 2.057 435 K HA 0.077 4.397 4.320 -0.000 0.000 0.207 435 K C 2.658 179.240 176.600 -0.030 0.000 1.049 435 K CA 1.114 57.373 56.287 -0.048 0.000 0.931 435 K CB -0.590 31.856 32.500 -0.091 0.000 0.714 435 K HN 0.393 nan 8.250 nan 0.000 0.440 436 A N 1.010 123.812 122.820 -0.030 0.000 1.908 436 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 436 A C 2.315 179.924 177.584 0.041 0.000 1.181 436 A CA 2.005 54.065 52.037 0.038 0.000 0.627 436 A CB -0.888 18.216 19.000 0.173 0.000 0.818 436 A HN 0.472 nan 8.150 nan 0.000 0.445 437 A N 0.339 123.178 122.820 0.032 0.000 1.877 437 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 437 A C 2.206 179.805 177.584 0.025 0.000 1.186 437 A CA 1.842 53.890 52.037 0.018 0.000 0.620 437 A CB -0.743 18.268 19.000 0.018 0.000 0.822 437 A HN 0.790 nan 8.150 nan 0.000 0.443 438 Q N -0.955 118.856 119.800 0.018 0.000 2.123 438 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 438 Q C 2.083 178.100 176.000 0.029 0.000 0.966 438 Q CA 1.673 57.486 55.803 0.017 0.000 0.845 438 Q CB -0.456 28.286 28.738 0.007 0.000 0.907 438 Q HN 0.462 nan 8.270 nan 0.000 0.439 439 S N 1.470 117.189 115.700 0.032 0.000 2.368 439 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 439 S C 1.944 176.594 174.600 0.083 0.000 1.029 439 S CA 0.914 59.141 58.200 0.045 0.000 0.988 439 S CB -0.239 62.983 63.200 0.037 0.000 0.838 439 S HN 0.259 nan 8.310 nan 0.000 0.462 440 L N 1.657 122.943 121.223 0.105 0.000 2.042 440 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 440 L C 2.416 179.438 176.870 0.254 0.000 1.076 440 L CA 1.404 56.366 54.840 0.205 0.000 0.749 440 L CB -0.640 41.513 42.059 0.157 0.000 0.893 440 L HN 0.346 nan 8.230 nan 0.000 0.432 441 N N -0.489 118.287 118.700 0.126 0.000 2.084 441 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 441 N C 1.882 177.425 175.510 0.055 0.000 1.030 441 N CA 1.752 54.828 53.050 0.044 0.000 0.849 441 N CB -0.010 38.475 38.487 -0.004 0.000 1.012 441 N HN 0.078 nan 8.380 nan 0.000 0.423 442 S N -0.142 115.589 115.700 0.052 0.000 2.382 442 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 442 S C 1.910 176.540 174.600 0.049 0.000 1.027 442 S CA 1.043 59.267 58.200 0.039 0.000 0.991 442 S CB -0.335 62.883 63.200 0.029 0.000 0.823 442 S HN 0.361 nan 8.310 nan 0.000 0.469 443 I N 1.867 122.484 120.570 0.078 0.000 2.252 443 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 443 I C 2.764 178.911 176.117 0.051 0.000 1.102 443 I CA 1.373 62.711 61.300 0.065 0.000 1.385 443 I CB -0.487 37.567 38.000 0.090 0.000 1.064 443 I HN 0.434 nan 8.210 nan 0.000 0.414 444 Q N 0.550 120.446 119.800 0.161 0.000 2.172 444 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 444 Q C 2.095 178.173 176.000 0.130 0.000 0.964 444 Q CA 1.255 57.191 55.803 0.222 0.000 0.855 444 Q CB -0.561 28.468 28.738 0.485 0.000 0.918 444 Q HN 0.285 nan 8.270 nan 0.000 0.444 445 V N 1.702 121.663 119.914 0.078 0.000 2.295 445 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 445 V C 2.587 178.704 176.094 0.038 0.000 1.049 445 V CA 1.863 64.196 62.300 0.054 0.000 1.024 445 V CB -1.053 30.788 31.823 0.028 0.000 0.648 445 V HN 0.587 nan 8.190 nan 0.000 0.447 446 A N -0.396 122.433 122.820 0.016 0.000 1.902 446 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 446 A C 2.220 179.806 177.584 0.004 0.000 1.181 446 A CA 1.872 53.908 52.037 -0.001 0.000 0.623 446 A CB -0.509 18.489 19.000 -0.004 0.000 0.818 446 A HN 0.504 nan 8.150 nan 0.000 0.443 447 L N -0.307 120.902 121.223 -0.023 0.000 2.027 447 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 447 L C 3.072 180.087 176.870 0.241 0.000 1.074 447 L CA 1.826 56.684 54.840 0.031 0.000 0.745 447 L CB -0.854 40.870 42.059 -0.560 0.000 0.898 447 L HN 0.644 nan 8.230 nan 0.000 0.433 448 T N -3.286 111.397 114.554 0.215 0.000 2.777 448 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 448 T C 1.783 176.571 174.700 0.146 0.000 1.040 448 T CA 1.032 63.316 62.100 0.306 0.000 1.141 448 T CB -0.361 68.680 68.868 0.287 0.000 0.868 448 T HN 0.329 nan 8.240 nan 0.000 0.444 449 Q N 0.517 120.358 119.800 0.068 0.000 2.170 449 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 449 Q C 2.467 178.425 176.000 -0.070 0.000 0.976 449 Q CA 1.718 57.522 55.803 0.002 0.000 0.858 449 Q CB -0.315 28.415 28.738 -0.013 0.000 0.907 449 Q HN 0.568 nan 8.270 nan 0.000 0.433 450 T N -0.808 113.670 114.554 -0.127 0.000 2.894 450 T HA -0.049 4.301 4.350 -0.000 0.000 0.258 450 T C 0.929 175.325 174.700 -0.505 0.000 1.043 450 T CA 0.954 62.830 62.100 -0.374 0.000 1.141 450 T CB -0.043 68.472 68.868 -0.588 0.000 0.873 450 T HN 0.321 nan 8.240 nan 0.000 0.449 451 Y N 0.139 120.398 120.300 -0.069 0.000 2.442 451 Y HA 0.361 4.911 4.550 -0.000 0.000 0.250 451 Y C 2.402 178.125 175.900 -0.295 0.000 1.113 451 Y CA -0.532 57.435 58.100 -0.221 0.000 1.273 451 Y CB 0.224 38.436 38.460 -0.413 0.000 1.138 451 Y HN -0.075 nan 8.280 nan 0.000 0.522 452 R N 0.003 120.475 120.500 -0.047 0.000 2.127 452 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 452 R C 2.092 178.358 176.300 -0.057 0.000 1.134 452 R CA 1.353 57.422 56.100 -0.052 0.000 0.975 452 R CB -0.475 29.847 30.300 0.038 0.000 0.865 452 R HN 0.351 nan 8.270 nan 0.000 0.447 453 G N -0.472 108.296 108.800 -0.053 0.000 3.042 453 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 453 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 453 G C 1.017 175.889 174.900 -0.047 0.000 1.166 453 G CA -0.186 44.886 45.100 -0.045 0.000 0.767 453 G HN 0.135 nan 8.290 nan 0.000 0.546 454 L N -0.297 120.896 121.223 -0.050 0.000 2.728 454 L HA 0.297 4.637 4.340 -0.000 0.000 0.238 454 L C 1.994 178.843 176.870 -0.035 0.000 1.143 454 L CA 0.435 55.261 54.840 -0.023 0.000 0.937 454 L CB 0.384 42.461 42.059 0.030 0.000 1.225 454 L HN 0.308 nan 8.230 nan 0.000 0.507 455 G N 0.769 109.527 108.800 -0.070 0.000 2.363 455 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.238 455 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.238 455 G C 0.088 174.922 174.900 -0.111 0.000 1.062 455 G CA 0.340 45.396 45.100 -0.073 0.000 0.629 455 G HN 0.506 nan 8.290 nan 0.000 0.514 456 N N -1.609 117.000 118.700 -0.152 0.000 2.591 456 N HA 0.598 5.338 4.740 -0.000 0.000 0.263 456 N C -1.134 174.164 175.510 -0.355 0.000 1.308 456 N CA -0.829 52.108 53.050 -0.188 0.000 0.837 456 N CB 1.004 39.446 38.487 -0.075 0.000 1.548 456 N HN 0.187 nan 8.380 nan 0.000 0.493 457 Y N 0.020 120.243 120.300 -0.129 0.000 2.307 457 Y HA 0.378 4.927 4.550 -0.000 0.000 0.324 457 Y C -1.927 173.774 175.900 -0.332 0.000 1.238 457 Y CA -1.673 56.215 58.100 -0.354 0.000 1.280 457 Y CB 0.506 38.866 38.460 -0.165 0.000 1.248 457 Y HN 0.318 nan 8.280 nan 0.000 0.508 458 P HA 0.060 nan 4.420 nan 0.000 0.268 458 P C -0.944 176.326 177.300 -0.050 0.000 1.204 458 P CA -0.124 62.874 63.100 -0.169 0.000 0.768 458 P CB 0.500 32.089 31.700 -0.186 0.000 0.842 459 A N 3.069 125.879 122.820 -0.016 0.000 2.511 459 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 459 A C 0.408 178.006 177.584 0.022 0.000 1.069 459 A CA 0.462 52.512 52.037 0.022 0.000 0.763 459 A CB -0.536 18.477 19.000 0.022 0.000 1.001 459 A HN 0.596 nan 8.150 nan 0.000 0.498 460 T N -0.315 114.274 114.554 0.059 0.000 3.038 460 T HA 0.567 4.917 4.350 -0.000 0.000 0.344 460 T C 0.474 175.237 174.700 0.105 0.000 1.054 460 T CA 0.067 62.194 62.100 0.046 0.000 1.092 460 T CB 0.992 69.860 68.868 -0.000 0.000 1.031 460 T HN 1.141 nan 8.240 nan 0.000 0.482 461 A N 2.909 125.771 122.820 0.071 0.000 2.066 461 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 461 A C 1.004 178.653 177.584 0.108 0.000 1.157 461 A CA 1.175 53.261 52.037 0.082 0.000 0.670 461 A CB -0.394 18.637 19.000 0.051 0.000 0.804 461 A HN 0.969 nan 8.150 nan 0.000 0.453 462 D N -4.635 115.832 120.400 0.111 0.000 2.768 462 D HA 0.456 5.096 4.640 -0.000 0.000 0.327 462 D C 0.582 176.950 176.300 0.114 0.000 1.302 462 D CA 0.071 54.159 54.000 0.147 0.000 0.897 462 D CB 0.696 41.546 40.800 0.084 0.000 1.420 462 D HN 0.037 nan 8.370 nan 0.000 0.494 463 A N -0.280 122.629 122.820 0.149 0.000 1.972 463 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 463 A C 1.895 179.421 177.584 -0.097 0.000 1.169 463 A CA 2.350 54.400 52.037 0.021 0.000 0.635 463 A CB -1.157 17.929 19.000 0.144 0.000 0.810 463 A HN 0.621 nan 8.150 nan 0.000 0.446 464 T N 0.356 114.889 114.554 -0.034 0.000 2.746 464 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 464 T C 2.212 176.869 174.700 -0.073 0.000 1.039 464 T CA 1.620 63.694 62.100 -0.044 0.000 1.142 464 T CB -0.423 68.437 68.868 -0.014 0.000 0.866 464 T HN 0.603 nan 8.240 nan 0.000 0.444 465 A N 1.272 124.050 122.820 -0.071 0.000 1.972 465 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 465 A C 2.604 180.095 177.584 -0.154 0.000 1.169 465 A CA 1.720 53.709 52.037 -0.080 0.000 0.635 465 A CB -0.949 18.026 19.000 -0.042 0.000 0.810 465 A HN 0.508 nan 8.150 nan 0.000 0.446 466 A N -0.987 121.655 122.820 -0.297 0.000 1.930 466 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 466 A C 2.439 179.848 177.584 -0.292 0.000 1.175 466 A CA 1.978 53.730 52.037 -0.475 0.000 0.627 466 A CB -0.811 17.450 19.000 -1.232 0.000 0.815 466 A HN 0.502 nan 8.150 nan 0.000 0.443 467 S N -0.703 114.869 115.700 -0.213 0.000 2.383 467 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 467 S C 2.021 176.573 174.600 -0.079 0.000 1.026 467 S CA 1.534 59.663 58.200 -0.118 0.000 0.981 467 S CB -0.257 62.897 63.200 -0.078 0.000 0.818 467 S HN 0.585 nan 8.310 nan 0.000 0.472 468 K N 0.357 120.712 120.400 -0.075 0.000 2.155 468 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 468 K C 1.996 178.571 176.600 -0.041 0.000 1.052 468 K CA 0.826 57.086 56.287 -0.046 0.000 0.948 468 K CB -0.316 32.162 32.500 -0.036 0.000 0.728 468 K HN 0.297 nan 8.250 nan 0.000 0.448 469 L N 1.457 122.643 121.223 -0.063 0.000 2.017 469 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 469 L C 1.973 178.826 176.870 -0.028 0.000 1.073 469 L CA 2.002 56.814 54.840 -0.047 0.000 0.745 469 L CB -0.952 41.062 42.059 -0.076 0.000 0.894 469 L HN 0.071 nan 8.230 nan 0.000 0.432 470 T N -0.932 113.595 114.554 -0.045 0.000 2.708 470 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 470 T C 1.966 176.660 174.700 -0.009 0.000 1.037 470 T CA 1.654 63.741 62.100 -0.022 0.000 1.146 470 T CB -0.363 68.490 68.868 -0.025 0.000 0.865 470 T HN 0.398 nan 8.240 nan 0.000 0.435 471 S N 0.917 116.609 115.700 -0.014 0.000 2.382 471 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 471 S C 2.445 177.045 174.600 0.001 0.000 1.027 471 S CA 1.096 59.292 58.200 -0.006 0.000 0.991 471 S CB -0.866 62.328 63.200 -0.010 0.000 0.823 471 S HN 0.649 nan 8.310 nan 0.000 0.469 472 G N 1.693 110.495 108.800 0.003 0.000 2.440 472 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 472 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 472 G C 1.324 176.239 174.900 0.025 0.000 1.154 472 G CA 0.669 45.779 45.100 0.016 0.000 0.767 472 G HN 0.446 nan 8.290 nan 0.000 0.552 473 L N 0.191 121.433 121.223 0.030 0.000 2.093 473 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 473 L C 2.988 179.868 176.870 0.016 0.000 1.085 473 L CA 0.281 55.142 54.840 0.034 0.000 0.755 473 L CB -0.440 41.645 42.059 0.043 0.000 0.904 473 L HN 0.081 nan 8.230 nan 0.000 0.435 474 V N -0.139 119.782 119.914 0.011 0.000 2.287 474 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 474 V C 2.732 178.828 176.094 0.004 0.000 1.053 474 V CA 2.141 64.444 62.300 0.006 0.000 1.027 474 V CB -0.706 31.119 31.823 0.004 0.000 0.646 474 V HN 0.677 nan 8.190 nan 0.000 0.447 475 S N -0.191 115.512 115.700 0.005 0.000 2.419 475 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 475 S C 1.733 176.334 174.600 0.002 0.000 1.016 475 S CA 1.352 59.554 58.200 0.003 0.000 0.974 475 S CB -0.508 62.694 63.200 0.004 0.000 0.786 475 S HN 0.561 nan 8.310 nan 0.000 0.492 476 L N 0.746 121.971 121.223 0.003 0.000 2.592 476 L HA 0.316 4.656 4.340 -0.000 0.000 0.227 476 L C 1.847 178.712 176.870 -0.009 0.000 1.127 476 L CA 0.330 55.168 54.840 -0.004 0.000 0.884 476 L CB -0.684 41.373 42.059 -0.003 0.000 1.065 476 L HN 0.601 nan 8.230 nan 0.000 0.457 477 G N 0.276 109.073 108.800 -0.006 0.000 2.143 477 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 477 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 477 G C 1.076 175.970 174.900 -0.010 0.000 0.991 477 G CA 0.289 45.384 45.100 -0.008 0.000 0.689 477 G HN 0.208 nan 8.290 nan 0.000 0.522 478 K N -0.323 120.071 120.400 -0.010 0.000 2.167 478 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 478 K C 1.544 178.141 176.600 -0.005 0.000 1.052 478 K CA 1.479 57.758 56.287 -0.013 0.000 0.956 478 K CB 0.085 32.575 32.500 -0.016 0.000 0.735 478 K HN 0.914 nan 8.250 nan 0.000 0.451 479 I N -2.339 118.232 120.570 0.002 0.000 2.865 479 I HA 0.314 4.484 4.170 -0.000 0.000 0.302 479 I C -0.067 176.052 176.117 0.004 0.000 1.140 479 I CA -1.127 60.177 61.300 0.005 0.000 1.021 479 I CB 2.259 40.266 38.000 0.012 0.000 1.233 479 I HN -0.177 nan 8.210 nan 0.000 0.427 480 S N 2.109 117.811 115.700 0.004 0.000 2.632 480 S HA 0.221 4.690 4.470 -0.000 0.000 0.267 480 S C 1.209 175.811 174.600 0.004 0.000 1.276 480 S CA 0.029 58.230 58.200 0.002 0.000 0.998 480 S CB 1.443 64.644 63.200 0.000 0.000 0.953 480 S HN 0.944 nan 8.310 nan 0.000 0.547 481 S N 0.215 115.916 115.700 0.002 0.000 2.382 481 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 481 S C 1.335 175.935 174.600 0.001 0.000 1.027 481 S CA 1.520 59.721 58.200 0.002 0.000 0.991 481 S CB -0.974 62.226 63.200 0.000 0.000 0.823 481 S HN 0.842 nan 8.310 nan 0.000 0.469 482 D N 1.448 121.847 120.400 -0.001 0.000 2.144 482 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 482 D C 2.006 178.305 176.300 -0.002 0.000 0.978 482 D CA 1.255 55.252 54.000 -0.005 0.000 0.833 482 D CB -0.279 40.516 40.800 -0.008 0.000 0.961 482 D HN 0.618 nan 8.370 nan 0.000 0.470 483 E N -0.308 119.894 120.200 0.004 0.000 2.153 483 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 483 E C 1.966 178.579 176.600 0.021 0.000 0.988 483 E CA 0.949 57.356 56.400 0.012 0.000 0.811 483 E CB -0.107 29.602 29.700 0.016 0.000 0.746 483 E HN 0.327 nan 8.360 nan 0.000 0.466 484 A N 1.015 123.846 122.820 0.018 0.000 2.066 484 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 484 A C 0.866 178.467 177.584 0.028 0.000 1.157 484 A CA 0.584 52.636 52.037 0.024 0.000 0.670 484 A CB 0.061 19.070 19.000 0.015 0.000 0.804 484 A HN -0.079 nan 8.150 nan 0.000 0.453 485 K N 1.715 122.126 120.400 0.018 0.000 2.322 485 K HA 0.055 4.375 4.320 -0.000 0.000 0.283 485 K C -0.397 176.218 176.600 0.026 0.000 1.042 485 K CA -0.430 55.868 56.287 0.017 0.000 0.958 485 K CB 0.385 32.885 32.500 -0.000 0.000 0.984 485 K HN 0.309 nan 8.250 nan 0.000 0.473 486 N N 5.059 123.791 118.700 0.053 0.000 2.416 486 N HA 0.009 4.749 4.740 -0.000 0.000 0.265 486 N C -1.758 173.763 175.510 0.018 0.000 1.195 486 N CA -1.463 51.642 53.050 0.092 0.000 0.943 486 N CB 0.825 39.400 38.487 0.146 0.000 1.115 486 N HN 0.231 nan 8.380 nan 0.000 0.481 487 P HA -0.004 nan 4.420 nan 0.000 0.237 487 P C 0.687 177.762 177.300 -0.375 0.000 1.178 487 P CA 0.727 63.659 63.100 -0.279 0.000 0.766 487 P CB -0.025 31.429 31.700 -0.410 0.000 0.876 488 F N 0.314 120.288 119.950 0.040 0.000 2.473 488 F HA 0.142 4.669 4.527 -0.000 0.000 0.294 488 F C 2.223 178.044 175.800 0.036 0.000 1.103 488 F CA 0.673 58.697 58.000 0.040 0.000 1.442 488 F CB -0.313 38.717 39.000 0.050 0.000 1.097 488 F HN -0.147 nan 8.300 nan 0.000 0.547 489 I N -4.833 115.842 120.570 0.174 0.000 4.526 489 I HA 0.566 4.735 4.170 -0.000 0.000 0.330 489 I C 1.427 177.583 176.117 0.065 0.000 1.323 489 I CA 0.590 61.960 61.300 0.117 0.000 1.218 489 I CB 0.704 38.777 38.000 0.121 0.000 1.233 489 I HN 0.078 nan 8.210 nan 0.000 0.430 490 G N 2.507 111.335 108.800 0.046 0.000 2.157 490 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 490 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 490 G C 0.264 175.178 174.900 0.024 0.000 0.982 490 G CA 0.412 45.526 45.100 0.022 0.000 0.650 490 G HN 0.731 nan 8.290 nan 0.000 0.527 491 T N -1.440 113.136 114.554 0.036 0.000 2.949 491 T HA 0.659 5.009 4.350 -0.000 0.000 0.287 491 T C 0.042 174.763 174.700 0.035 0.000 1.034 491 T CA -0.774 61.344 62.100 0.031 0.000 1.018 491 T CB 1.647 70.534 68.868 0.031 0.000 1.135 491 T HN 0.096 nan 8.240 nan 0.000 0.532 492 N N 1.070 119.785 118.700 0.025 0.000 2.454 492 N HA 0.175 4.915 4.740 -0.000 0.000 0.254 492 N C -0.077 175.455 175.510 0.037 0.000 1.228 492 N CA 0.009 53.073 53.050 0.025 0.000 0.900 492 N CB -0.019 38.473 38.487 0.009 0.000 1.089 492 N HN 0.630 nan 8.380 nan 0.000 0.449 493 M N 1.761 121.392 119.600 0.051 0.000 2.219 493 M HA 0.078 4.558 4.480 -0.000 0.000 0.353 493 M C 0.264 176.585 176.300 0.033 0.000 1.304 493 M CA -0.098 55.245 55.300 0.070 0.000 1.115 493 M CB 0.295 32.956 32.600 0.102 0.000 1.664 493 M HN 0.258 nan 8.290 nan 0.000 0.459 494 N N 3.205 121.918 118.700 0.022 0.000 2.525 494 N HA 0.397 5.137 4.740 -0.000 0.000 0.271 494 N C -0.878 174.596 175.510 -0.061 0.000 1.194 494 N CA 0.166 53.161 53.050 -0.092 0.000 0.964 494 N CB 0.753 39.135 38.487 -0.175 0.000 1.126 494 N HN 0.514 nan 8.380 nan 0.000 0.452 495 I N 2.497 122.970 120.570 -0.161 0.000 2.411 495 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 495 I C -0.647 175.374 176.117 -0.159 0.000 1.012 495 I CA -0.530 60.744 61.300 -0.044 0.000 1.119 495 I CB 0.616 38.601 38.000 -0.024 0.000 1.261 495 I HN 0.206 nan 8.210 nan 0.000 0.448 496 F N 3.356 123.346 119.950 0.066 0.000 2.397 496 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 496 F C 0.799 176.686 175.800 0.146 0.000 1.090 496 F CA -0.251 57.789 58.000 0.068 0.000 1.065 496 F CB 1.552 40.556 39.000 0.007 0.000 1.184 496 F HN 0.300 nan 8.300 nan 0.000 0.499 497 S N 3.328 119.222 115.700 0.322 0.000 2.525 497 S HA 0.762 5.232 4.470 -0.000 0.000 0.290 497 S C -0.883 173.947 174.600 0.382 0.000 1.152 497 S CA -0.595 57.785 58.200 0.299 0.000 1.072 497 S CB 0.958 64.268 63.200 0.184 0.000 1.027 497 S HN 0.524 nan 8.310 nan 0.000 0.500 498 F N -0.138 119.831 119.950 0.031 0.000 2.711 498 F HA 0.768 5.295 4.527 -0.000 0.000 0.313 498 F C -3.476 172.320 175.800 -0.007 0.000 1.141 498 F CA -2.929 55.073 58.000 0.003 0.000 0.941 498 F CB 0.570 39.544 39.000 -0.043 0.000 1.349 498 F HN 0.272 nan 8.300 nan 0.000 0.464 499 P HA 0.286 nan 4.420 nan 0.000 0.274 499 P C -1.507 175.647 177.300 -0.242 0.000 1.231 499 P CA -0.369 62.672 63.100 -0.098 0.000 0.790 499 P CB 0.842 32.555 31.700 0.021 0.000 0.951 500 R N 2.670 123.079 120.500 -0.152 0.000 2.473 500 R HA 0.278 4.618 4.340 -0.000 0.000 0.303 500 R C -0.379 175.915 176.300 -0.009 0.000 1.002 500 R CA -0.442 55.606 56.100 -0.088 0.000 0.884 500 R CB -0.055 30.160 30.300 -0.142 0.000 1.173 500 R HN 0.399 nan 8.270 nan 0.000 0.464 501 N N 3.515 122.231 118.700 0.028 0.000 2.727 501 N HA -0.296 4.443 4.740 -0.000 0.000 0.249 501 N C -0.127 175.394 175.510 0.018 0.000 1.048 501 N CA 1.447 54.515 53.050 0.030 0.000 0.714 501 N CB -0.816 37.691 38.487 0.033 0.000 0.959 501 N HN 0.998 nan 8.380 nan 0.000 0.544 502 A N -3.439 119.391 122.820 0.017 0.000 3.201 502 A HA -0.075 4.245 4.320 -0.000 0.000 0.260 502 A C 0.702 178.291 177.584 0.009 0.000 1.222 502 A CA 1.734 53.781 52.037 0.017 0.000 1.124 502 A CB -2.030 16.981 19.000 0.019 0.000 1.155 502 A HN 1.797 nan 8.150 nan 0.000 0.924 503 A N -0.138 122.681 122.820 -0.003 0.000 2.260 503 A HA 0.810 5.130 4.320 -0.000 0.000 0.308 503 A C 0.633 178.209 177.584 -0.014 0.000 1.254 503 A CA 0.627 52.660 52.037 -0.008 0.000 0.874 503 A CB 0.326 19.318 19.000 -0.013 0.000 1.153 503 A HN 2.190 nan 8.150 nan 0.000 0.527 504 A N 3.304 126.124 122.820 -0.000 0.000 2.462 504 A HA 0.436 4.756 4.320 -0.000 0.000 0.243 504 A C 0.778 178.366 177.584 0.007 0.000 1.076 504 A CA -0.029 52.015 52.037 0.011 0.000 0.773 504 A CB -0.285 18.728 19.000 0.022 0.000 1.010 504 A HN 1.236 nan 8.150 nan 0.000 0.493 505 N N 0.124 118.838 118.700 0.023 0.000 2.735 505 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 505 N C 0.211 175.768 175.510 0.079 0.000 1.083 505 N CA 1.227 54.312 53.050 0.059 0.000 0.703 505 N CB -0.443 38.077 38.487 0.054 0.000 1.005 505 N HN 0.709 nan 8.380 nan 0.000 0.550 506 K N -0.943 119.451 120.400 -0.010 0.000 2.358 506 K HA 0.356 4.676 4.320 -0.000 0.000 0.197 506 K C 0.733 177.293 176.600 -0.067 0.000 1.025 506 K CA 0.392 56.677 56.287 -0.003 0.000 1.104 506 K CB 0.934 33.389 32.500 -0.075 0.000 0.855 506 K HN 0.406 nan 8.250 nan 0.000 0.531 507 A N 0.833 123.470 122.820 -0.306 0.000 2.479 507 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 507 A C -1.006 176.294 177.584 -0.473 0.000 1.121 507 A CA -0.771 50.824 52.037 -0.738 0.000 0.743 507 A CB 0.939 19.075 19.000 -1.439 0.000 1.323 507 A HN 0.107 nan 8.150 nan 0.000 0.415 508 F N -1.800 117.866 119.950 -0.474 0.000 2.620 508 F HA 0.932 5.459 4.527 -0.000 0.000 0.320 508 F C -0.247 175.678 175.800 0.208 0.000 1.069 508 F CA -1.079 56.840 58.000 -0.135 0.000 0.953 508 F CB 1.711 40.438 39.000 -0.454 0.000 1.322 508 F HN 0.932 nan 8.300 nan 0.000 0.479 509 A N 2.269 125.349 122.820 0.432 0.000 2.427 509 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 509 A C -1.392 176.410 177.584 0.363 0.000 1.036 509 A CA -0.679 51.531 52.037 0.289 0.000 0.701 509 A CB 0.915 19.902 19.000 -0.022 0.000 1.250 509 A HN 0.780 nan 8.150 nan 0.000 0.412 510 I N 2.656 123.428 120.570 0.336 0.000 2.315 510 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 510 I C 0.682 176.938 176.117 0.231 0.000 1.006 510 I CA -0.183 61.283 61.300 0.278 0.000 1.265 510 I CB 1.718 39.885 38.000 0.278 0.000 1.387 510 I HN 0.641 nan 8.210 nan 0.000 0.475 511 S N 5.777 121.615 115.700 0.229 0.000 2.462 511 S HA 0.639 5.109 4.470 -0.000 0.000 0.294 511 S C -0.504 174.202 174.600 0.177 0.000 1.144 511 S CA -0.743 57.568 58.200 0.184 0.000 1.088 511 S CB 1.707 65.049 63.200 0.237 0.000 1.009 511 S HN 0.315 nan 8.310 nan 0.000 0.484 512 V N 3.848 123.863 119.914 0.168 0.000 2.275 512 V HA 0.390 4.510 4.120 -0.000 0.000 0.272 512 V C -0.429 175.737 176.094 0.120 0.000 1.028 512 V CA -0.666 61.748 62.300 0.189 0.000 0.810 512 V CB 0.455 32.445 31.823 0.278 0.000 1.043 512 V HN 0.875 nan 8.190 nan 0.000 0.453 513 D N 3.011 123.480 120.400 0.116 0.000 2.387 513 D HA 0.558 5.198 4.640 -0.000 0.000 0.255 513 D C 1.158 177.505 176.300 0.079 0.000 1.081 513 D CA 0.710 54.758 54.000 0.079 0.000 0.994 513 D CB 1.906 42.751 40.800 0.076 0.000 1.127 513 D HN 0.754 nan 8.370 nan 0.000 0.513 514 G N 0.168 108.999 108.800 0.052 0.000 2.147 514 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 514 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 514 G C 0.134 175.060 174.900 0.043 0.000 1.005 514 G CA -0.034 45.096 45.100 0.051 0.000 0.713 514 G HN 0.331 nan 8.290 nan 0.000 0.515 515 L N 1.049 122.286 121.223 0.023 0.000 2.418 515 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 515 L C 1.602 178.526 176.870 0.090 0.000 1.143 515 L CA -0.232 54.582 54.840 -0.044 0.000 0.809 515 L CB 0.845 42.826 42.059 -0.130 0.000 1.124 515 L HN 0.393 nan 8.230 nan 0.000 0.456 516 T N -2.290 112.280 114.554 0.026 0.000 2.816 516 T HA 0.044 4.394 4.350 -0.000 0.000 0.282 516 T C 0.729 175.437 174.700 0.014 0.000 0.993 516 T CA -0.456 61.704 62.100 0.100 0.000 0.994 516 T CB 1.258 70.146 68.868 0.033 0.000 1.025 516 T HN 0.707 nan 8.240 nan 0.000 0.529 517 Q N 0.429 120.208 119.800 -0.035 0.000 2.096 517 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 517 Q C 2.403 178.201 176.000 -0.336 0.000 0.982 517 Q CA 1.760 57.258 55.803 -0.508 0.000 0.850 517 Q CB -0.783 27.766 28.738 -0.314 0.000 0.901 517 Q HN 0.911 nan 8.270 nan 0.000 0.422 518 A N 0.549 123.270 122.820 -0.166 0.000 1.908 518 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 518 A C 1.938 179.443 177.584 -0.131 0.000 1.181 518 A CA 1.766 53.730 52.037 -0.121 0.000 0.627 518 A CB -0.574 18.390 19.000 -0.059 0.000 0.818 518 A HN 0.555 nan 8.150 nan 0.000 0.445 519 Q N -1.390 118.316 119.800 -0.158 0.000 2.079 519 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 519 Q C 2.351 178.213 176.000 -0.230 0.000 0.974 519 Q CA 1.390 57.058 55.803 -0.225 0.000 0.840 519 Q CB -0.537 27.955 28.738 -0.409 0.000 0.898 519 Q HN 0.791 nan 8.270 nan 0.000 0.430 520 c N 1.389 119.842 118.600 -0.244 0.000 2.413 520 c HA -0.188 4.382 4.570 -0.000 0.000 0.276 520 c C 2.348 176.341 174.090 -0.162 0.000 1.236 520 c CA 1.191 57.387 56.329 -0.221 0.000 1.735 520 c CB -0.542 41.740 42.510 -0.379 0.000 2.031 520 c HN 0.415 nan 8.230 nan 0.000 0.474 521 K N -0.349 119.940 120.400 -0.186 0.000 2.057 521 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 521 K C 2.065 178.636 176.600 -0.048 0.000 1.050 521 K CA 2.041 58.257 56.287 -0.119 0.000 0.935 521 K CB -0.455 31.970 32.500 -0.124 0.000 0.715 521 K HN 0.530 nan 8.250 nan 0.000 0.439 522 T N 1.775 116.303 114.554 -0.043 0.000 2.777 522 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 522 T C 1.713 176.439 174.700 0.043 0.000 1.040 522 T CA 0.899 63.001 62.100 0.003 0.000 1.141 522 T CB -0.161 68.711 68.868 0.007 0.000 0.868 522 T HN 0.054 nan 8.240 nan 0.000 0.444 523 L N 0.981 122.233 121.223 0.048 0.000 2.056 523 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 523 L C 2.123 179.111 176.870 0.197 0.000 1.078 523 L CA 1.422 56.337 54.840 0.125 0.000 0.749 523 L CB -0.621 41.528 42.059 0.149 0.000 0.901 523 L HN 0.258 nan 8.230 nan 0.000 0.433 524 I N -0.846 119.849 120.570 0.208 0.000 2.226 524 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 524 I C 2.354 178.575 176.117 0.172 0.000 1.100 524 I CA 1.883 63.339 61.300 0.261 0.000 1.374 524 I CB -0.498 37.560 38.000 0.097 0.000 1.057 524 I HN 0.458 nan 8.210 nan 0.000 0.413 525 T N -1.468 113.144 114.554 0.095 0.000 3.067 525 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 525 T C 1.921 176.665 174.700 0.073 0.000 1.110 525 T CA 1.079 63.225 62.100 0.075 0.000 1.113 525 T CB -0.148 68.747 68.868 0.044 0.000 0.917 525 T HN 0.447 nan 8.240 nan 0.000 0.499 526 S N 1.171 116.915 115.700 0.073 0.000 2.395 526 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 526 S C 1.977 176.607 174.600 0.051 0.000 1.027 526 S CA 0.918 59.152 58.200 0.057 0.000 0.965 526 S CB -0.425 62.809 63.200 0.057 0.000 0.812 526 S HN 0.691 nan 8.310 nan 0.000 0.482 527 V N -1.298 118.645 119.914 0.048 0.000 3.556 527 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 527 V C 1.928 178.101 176.094 0.132 0.000 1.422 527 V CA 0.497 62.811 62.300 0.024 0.000 1.038 527 V CB -0.524 31.222 31.823 -0.129 0.000 0.850 527 V HN 0.386 nan 8.190 nan 0.000 0.437 528 G N 0.603 109.526 108.800 0.205 0.000 2.450 528 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 528 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 528 G C 1.050 176.106 174.900 0.261 0.000 1.130 528 G CA 1.150 46.449 45.100 0.332 0.000 0.760 528 G HN 0.509 nan 8.290 nan 0.000 0.557 529 D N 0.349 120.839 120.400 0.151 0.000 2.309 529 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 529 D C 2.392 178.734 176.300 0.070 0.000 0.968 529 D CA 0.590 54.649 54.000 0.099 0.000 0.882 529 D CB -0.097 40.739 40.800 0.058 0.000 0.918 529 D HN 0.358 nan 8.370 nan 0.000 0.503 530 M N -0.949 118.680 119.600 0.048 0.000 2.561 530 M HA 0.093 4.573 4.480 -0.000 0.000 0.238 530 M C -0.299 175.812 176.300 -0.315 0.000 1.131 530 M CA 0.342 55.555 55.300 -0.145 0.000 1.046 530 M CB 0.326 32.761 32.600 -0.275 0.000 1.532 530 M HN -0.192 nan 8.290 nan 0.000 0.497 531 F N 0.660 120.691 119.950 0.136 0.000 2.529 531 F HA 0.348 4.875 4.527 -0.000 0.000 0.320 531 F C -1.752 174.156 175.800 0.180 0.000 1.118 531 F CA -1.910 56.209 58.000 0.198 0.000 0.915 531 F CB 1.399 40.590 39.000 0.319 0.000 1.161 531 F HN -0.180 nan 8.300 nan 0.000 0.445 532 P HA -0.136 nan 4.420 nan 0.000 0.229 532 P C -0.493 176.910 177.300 0.172 0.000 1.160 532 P CA 1.168 64.401 63.100 0.220 0.000 0.777 532 P CB 0.358 32.195 31.700 0.227 0.000 0.814 533 Y N 0.536 120.925 120.300 0.148 0.000 2.425 533 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 533 Y C -0.882 175.058 175.900 0.066 0.000 0.969 533 Y CA -1.112 57.011 58.100 0.039 0.000 1.052 533 Y CB 1.301 39.820 38.460 0.099 0.000 1.215 533 Y HN -0.322 nan 8.280 nan 0.000 0.451 534 I N 5.352 125.643 120.570 -0.465 0.000 2.607 534 I HA 0.756 4.926 4.170 -0.000 0.000 0.290 534 I C -1.066 174.630 176.117 -0.701 0.000 1.129 534 I CA -0.853 60.165 61.300 -0.469 0.000 1.042 534 I CB 2.128 39.970 38.000 -0.263 0.000 1.242 534 I HN 0.727 nan 8.210 nan 0.000 0.421 535 A N 6.687 129.154 122.820 -0.588 0.000 2.435 535 A HA 0.935 5.254 4.320 -0.000 0.000 0.304 535 A C -1.105 176.284 177.584 -0.325 0.000 1.064 535 A CA -0.507 51.265 52.037 -0.442 0.000 0.727 535 A CB 1.437 20.222 19.000 -0.358 0.000 1.284 535 A HN 0.638 nan 8.150 nan 0.000 0.415 536 I N 1.134 121.563 120.570 -0.234 0.000 2.433 536 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 536 I C -0.314 175.746 176.117 -0.095 0.000 1.001 536 I CA -0.820 60.390 61.300 -0.149 0.000 1.119 536 I CB 2.190 40.127 38.000 -0.104 0.000 1.289 536 I HN 0.577 nan 8.210 nan 0.000 0.438 537 K N 5.491 125.852 120.400 -0.065 0.000 2.265 537 K HA 0.729 5.049 4.320 -0.000 0.000 0.267 537 K C -0.855 175.721 176.600 -0.040 0.000 0.994 537 K CA -0.263 55.984 56.287 -0.067 0.000 0.860 537 K CB 1.494 33.937 32.500 -0.095 0.000 1.099 537 K HN 0.667 nan 8.250 nan 0.000 0.448 538 A N 2.701 125.472 122.820 -0.081 0.000 2.306 538 A HA 0.606 4.926 4.320 -0.000 0.000 0.314 538 A C 0.760 178.156 177.584 -0.313 0.000 1.164 538 A CA -0.093 51.782 52.037 -0.269 0.000 0.822 538 A CB 0.334 19.262 19.000 -0.119 0.000 1.130 538 A HN 1.279 nan 8.150 nan 0.000 0.496 539 G N 0.296 108.813 108.800 -0.471 0.000 2.176 539 G HA2 0.317 4.277 3.960 -0.000 0.000 0.252 539 G HA3 0.317 4.277 3.960 -0.000 0.000 0.252 539 G C 0.965 175.745 174.900 -0.200 0.000 1.024 539 G CA 0.765 45.685 45.100 -0.301 0.000 0.755 539 G HN 2.746 nan 8.290 nan 0.000 0.507 540 G N -2.009 106.675 108.800 -0.193 0.000 2.315 540 G HA2 0.736 4.696 3.960 -0.000 0.000 0.294 540 G HA3 0.736 4.696 3.960 -0.000 0.000 0.294 540 G C -0.354 174.495 174.900 -0.085 0.000 1.300 540 G CA 0.628 45.660 45.100 -0.114 0.000 0.843 540 G HN 1.859 nan 8.290 nan 0.000 0.527 541 A N -0.587 122.208 122.820 -0.042 0.000 2.316 541 A HA 0.704 5.024 4.320 -0.000 0.000 0.284 541 A C 0.670 178.241 177.584 -0.021 0.000 1.115 541 A CA -0.291 51.742 52.037 -0.006 0.000 0.812 541 A CB 0.858 19.878 19.000 0.033 0.000 1.064 541 A HN 1.657 nan 8.150 nan 0.000 0.489 542 V N 1.317 121.220 119.914 -0.018 0.000 2.644 542 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 542 V C 0.921 176.934 176.094 -0.136 0.000 1.053 542 V CA 1.017 63.252 62.300 -0.107 0.000 1.186 542 V CB 0.036 31.787 31.823 -0.120 0.000 0.895 542 V HN 1.117 nan 8.190 nan 0.000 0.490 543 A N 4.168 126.827 122.820 -0.268 0.000 2.354 543 A HA 0.715 5.035 4.320 -0.000 0.000 0.321 543 A C 0.479 177.740 177.584 -0.538 0.000 1.125 543 A CA -0.688 51.189 52.037 -0.267 0.000 0.799 543 A CB 1.184 20.118 19.000 -0.109 0.000 1.293 543 A HN 0.783 nan 8.150 nan 0.000 0.452 544 L N 1.618 122.585 121.223 -0.426 0.000 2.043 544 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 544 L C 2.384 179.100 176.870 -0.257 0.000 1.075 544 L CA 3.208 57.817 54.840 -0.384 0.000 0.752 544 L CB -0.654 41.396 42.059 -0.014 0.000 0.891 544 L HN 0.804 nan 8.230 nan 0.000 0.432 545 A N -1.265 121.463 122.820 -0.154 0.000 2.067 545 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 545 A C 1.852 179.362 177.584 -0.123 0.000 1.158 545 A CA 1.424 53.403 52.037 -0.097 0.000 0.661 545 A CB -0.696 18.270 19.000 -0.057 0.000 0.801 545 A HN 0.561 nan 8.150 nan 0.000 0.452 546 D N 0.134 120.422 120.400 -0.185 0.000 2.264 546 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 546 D C 1.697 177.890 176.300 -0.178 0.000 0.966 546 D CA 0.808 54.703 54.000 -0.174 0.000 0.864 546 D CB -0.136 40.539 40.800 -0.208 0.000 0.933 546 D HN 0.504 nan 8.370 nan 0.000 0.499 547 L N -0.235 120.826 121.223 -0.271 0.000 2.341 547 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 547 L C 1.769 178.613 176.870 -0.042 0.000 1.115 547 L CA 0.453 55.094 54.840 -0.331 0.000 0.820 547 L CB -0.546 40.924 42.059 -0.982 0.000 0.944 547 L HN 0.088 nan 8.230 nan 0.000 0.452 548 G N 0.521 109.338 108.800 0.028 0.000 2.531 548 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 548 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 548 G C -0.402 174.679 174.900 0.301 0.000 1.159 548 G CA 0.210 45.396 45.100 0.142 0.000 0.969 548 G HN 0.326 nan 8.290 nan 0.000 0.554 549 D N -0.566 120.020 120.400 0.311 0.000 2.787 549 D HA 0.497 5.137 4.640 -0.000 0.000 0.246 549 D C 0.872 177.343 176.300 0.284 0.000 1.150 549 D CA -0.384 53.771 54.000 0.259 0.000 0.864 549 D CB 1.576 42.455 40.800 0.132 0.000 1.481 549 D HN 0.209 nan 8.370 nan 0.000 0.509 550 F N 3.525 123.409 119.950 -0.110 0.000 2.161 550 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 550 F C 1.911 177.730 175.800 0.032 0.000 1.089 550 F CA 1.683 59.599 58.000 -0.140 0.000 1.282 550 F CB 0.425 39.069 39.000 -0.593 0.000 1.010 550 F HN 0.509 nan 8.300 nan 0.000 0.485 551 E N -1.013 119.264 120.200 0.129 0.000 2.307 551 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 551 E C 1.291 177.911 176.600 0.033 0.000 0.975 551 E CA 0.539 56.976 56.400 0.062 0.000 0.878 551 E CB 0.088 29.863 29.700 0.124 0.000 0.845 551 E HN 0.291 nan 8.360 nan 0.000 0.488 552 N N -0.276 118.458 118.700 0.057 0.000 2.282 552 N HA 0.075 4.815 4.740 -0.000 0.000 0.185 552 N C -0.520 175.018 175.510 0.046 0.000 1.099 552 N CA 0.134 53.210 53.050 0.044 0.000 0.878 552 N CB 1.018 39.533 38.487 0.046 0.000 0.993 552 N HN -0.152 nan 8.380 nan 0.000 0.481 553 S N 1.080 116.825 115.700 0.075 0.000 2.422 553 S HA 0.486 4.956 4.470 -0.000 0.000 0.283 553 S C 0.198 174.810 174.600 0.020 0.000 1.163 553 S CA -0.740 57.499 58.200 0.066 0.000 1.054 553 S CB 0.702 63.982 63.200 0.132 0.000 0.967 553 S HN 0.305 nan 8.310 nan 0.000 0.499 554 A N 3.388 126.205 122.820 -0.005 0.000 2.401 554 A HA 0.659 4.979 4.320 -0.000 0.000 0.259 554 A C 0.630 178.181 177.584 -0.056 0.000 1.103 554 A CA -0.600 51.420 52.037 -0.029 0.000 0.789 554 A CB 0.104 19.090 19.000 -0.022 0.000 1.035 554 A HN 0.946 nan 8.150 nan 0.000 0.491 555 A N 1.631 124.403 122.820 -0.079 0.000 2.462 555 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 555 A C 0.635 178.161 177.584 -0.096 0.000 1.076 555 A CA 0.384 52.353 52.037 -0.113 0.000 0.773 555 A CB 0.102 19.027 19.000 -0.125 0.000 1.010 555 A HN 2.209 nan 8.150 nan 0.000 0.493 556 A N 1.905 124.651 122.820 -0.123 0.000 3.317 556 A HA 0.590 4.910 4.320 -0.000 0.000 0.307 556 A C 0.943 178.409 177.584 -0.196 0.000 1.003 556 A CA 0.362 52.324 52.037 -0.125 0.000 0.882 556 A CB -0.257 18.687 19.000 -0.093 0.000 1.136 556 A HN 1.854 nan 8.150 nan 0.000 0.488 557 A N 0.992 123.649 122.820 -0.271 0.000 2.070 557 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 557 A C 1.830 179.051 177.584 -0.606 0.000 1.159 557 A CA 1.587 53.372 52.037 -0.420 0.000 0.656 557 A CB -0.198 18.543 19.000 -0.431 0.000 0.800 557 A HN 0.764 nan 8.150 nan 0.000 0.453 558 E N 0.718 120.583 120.200 -0.559 0.000 2.338 558 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 558 E C 1.460 177.961 176.600 -0.165 0.000 1.007 558 E CA 1.665 57.869 56.400 -0.327 0.000 0.849 558 E CB -1.102 28.556 29.700 -0.069 0.000 0.774 558 E HN 0.627 nan 8.360 nan 0.000 0.506 559 T N -3.383 111.074 114.554 -0.160 0.000 3.081 559 T HA 0.300 4.649 4.350 -0.000 0.000 0.255 559 T C 1.632 176.273 174.700 -0.098 0.000 1.113 559 T CA 0.724 62.763 62.100 -0.102 0.000 1.082 559 T CB -0.098 68.718 68.868 -0.086 0.000 0.939 559 T HN 0.345 nan 8.240 nan 0.000 0.506 560 G N 0.363 109.082 108.800 -0.136 0.000 2.168 560 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.263 560 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.263 560 G C 0.150 174.993 174.900 -0.095 0.000 0.977 560 G CA 0.418 45.449 45.100 -0.116 0.000 0.659 560 G HN 1.299 nan 8.290 nan 0.000 0.533 561 V N -1.618 118.240 119.914 -0.093 0.000 3.216 561 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 561 V C 0.886 176.917 176.094 -0.105 0.000 1.286 561 V CA 1.271 63.526 62.300 -0.075 0.000 1.048 561 V CB 1.625 33.432 31.823 -0.027 0.000 1.081 561 V HN 2.393 nan 8.190 nan 0.000 0.442 562 G N 2.243 110.976 108.800 -0.111 0.000 2.593 562 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.237 562 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.237 562 G C -0.331 174.455 174.900 -0.191 0.000 1.312 562 G CA -0.259 44.762 45.100 -0.132 0.000 0.896 562 G HN 1.744 nan 8.290 nan 0.000 0.574 563 V N 1.039 120.834 119.914 -0.198 0.000 2.485 563 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 563 V C 1.586 177.525 176.094 -0.259 0.000 1.022 563 V CA 1.370 63.489 62.300 -0.300 0.000 1.067 563 V CB 0.687 32.365 31.823 -0.242 0.000 0.967 563 V HN 1.155 nan 8.190 nan 0.000 0.479 564 I N 1.749 122.139 120.570 -0.300 0.000 4.154 564 I HA 0.498 4.668 4.170 -0.000 0.000 0.334 564 I C 0.422 176.421 176.117 -0.197 0.000 1.371 564 I CA 0.339 61.503 61.300 -0.227 0.000 1.110 564 I CB 0.104 37.980 38.000 -0.206 0.000 1.085 564 I HN 0.462 nan 8.210 nan 0.000 0.398 565 K N 0.459 120.709 120.400 -0.251 0.000 2.565 565 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 565 K C -1.317 175.141 176.600 -0.236 0.000 0.956 565 K CA -0.338 55.842 56.287 -0.178 0.000 0.809 565 K CB 1.787 34.228 32.500 -0.099 0.000 1.267 565 K HN 0.115 nan 8.250 nan 0.000 0.438 566 S N 2.586 118.192 115.700 -0.158 0.000 2.611 566 S HA 0.304 4.774 4.470 -0.000 0.000 0.268 566 S C 0.236 174.749 174.600 -0.144 0.000 1.156 566 S CA -0.851 57.248 58.200 -0.168 0.000 0.817 566 S CB 0.839 63.960 63.200 -0.132 0.000 1.122 566 S HN 0.668 nan 8.310 nan 0.000 0.466 567 I N 1.008 121.443 120.570 -0.225 0.000 3.564 567 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 567 I C 0.826 176.896 176.117 -0.079 0.000 1.289 567 I CA 0.006 61.226 61.300 -0.133 0.000 1.325 567 I CB -0.568 37.356 38.000 -0.126 0.000 1.039 567 I HN 0.502 nan 8.210 nan 0.000 0.474 568 A N 3.448 126.221 122.820 -0.078 0.000 2.546 568 A HA 0.189 4.509 4.320 -0.000 0.000 0.243 568 A C -0.938 176.632 177.584 -0.023 0.000 1.063 568 A CA -0.790 51.226 52.037 -0.035 0.000 0.757 568 A CB -0.434 18.550 19.000 -0.025 0.000 0.991 568 A HN 0.292 nan 8.150 nan 0.000 0.503 569 P HA -0.153 nan 4.420 nan 0.000 0.219 569 P C 0.980 178.277 177.300 -0.006 0.000 1.146 569 P CA 1.906 65.003 63.100 -0.005 0.000 0.808 569 P CB 0.151 31.852 31.700 0.002 0.000 0.779 570 A N -0.764 122.051 122.820 -0.007 0.000 2.307 570 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 570 A C 1.062 178.638 177.584 -0.013 0.000 1.228 570 A CA -0.027 52.005 52.037 -0.007 0.000 0.857 570 A CB -0.757 18.240 19.000 -0.005 0.000 0.897 570 A HN 0.084 nan 8.150 nan 0.000 0.495 571 S N 1.066 116.754 115.700 -0.020 0.000 2.552 571 S HA 0.112 4.582 4.470 -0.000 0.000 0.289 571 S C 0.204 174.795 174.600 -0.016 0.000 1.304 571 S CA 0.324 58.506 58.200 -0.029 0.000 1.063 571 S CB 0.372 63.547 63.200 -0.043 0.000 0.848 571 S HN 0.437 nan 8.310 nan 0.000 0.499 572 K N 3.302 123.691 120.400 -0.019 0.000 2.290 572 K HA 0.218 4.538 4.320 -0.000 0.000 0.250 572 K C -0.533 176.068 176.600 0.002 0.000 1.092 572 K CA -0.553 55.740 56.287 0.010 0.000 1.006 572 K CB 0.265 32.775 32.500 0.018 0.000 1.549 572 K HN 0.433 nan 8.250 nan 0.000 0.436 573 N N 1.768 120.478 118.700 0.017 0.000 2.503 573 N HA 0.047 4.787 4.740 -0.000 0.000 0.267 573 N C -0.055 175.499 175.510 0.073 0.000 1.214 573 N CA -0.542 52.511 53.050 0.004 0.000 0.959 573 N CB 0.545 39.033 38.487 0.002 0.000 1.142 573 N HN 0.305 nan 8.380 nan 0.000 0.455 574 L N 1.368 122.613 121.223 0.037 0.000 2.578 574 L HA -0.019 4.321 4.340 -0.000 0.000 0.279 574 L C -0.039 176.921 176.870 0.152 0.000 1.227 574 L CA 0.789 55.698 54.840 0.114 0.000 0.900 574 L CB -0.121 41.955 42.059 0.028 0.000 1.144 574 L HN 0.461 nan 8.230 nan 0.000 0.496 575 D N 4.336 124.861 120.400 0.208 0.000 2.402 575 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 575 D C 0.522 176.815 176.300 -0.012 0.000 1.294 575 D CA -0.325 53.695 54.000 0.033 0.000 0.948 575 D CB 0.574 41.311 40.800 -0.104 0.000 1.202 575 D HN 0.614 nan 8.370 nan 0.000 0.561 576 L N 2.242 123.469 121.223 0.006 0.000 2.551 576 L HA -0.008 4.332 4.340 -0.000 0.000 0.228 576 L C 2.143 178.997 176.870 -0.025 0.000 1.153 576 L CA 1.143 55.984 54.840 0.002 0.000 0.851 576 L CB -0.377 41.690 42.059 0.012 0.000 0.959 576 L HN 0.455 nan 8.230 nan 0.000 0.451 577 T N -4.253 110.272 114.554 -0.049 0.000 3.088 577 T HA -0.049 4.301 4.350 -0.000 0.000 0.259 577 T C 0.980 175.628 174.700 -0.087 0.000 1.122 577 T CA -0.022 62.044 62.100 -0.057 0.000 1.095 577 T CB -0.248 68.588 68.868 -0.053 0.000 0.930 577 T HN 0.094 nan 8.240 nan 0.000 0.508 578 N N 1.122 119.736 118.700 -0.143 0.000 2.462 578 N HA 0.203 4.943 4.740 -0.000 0.000 0.242 578 N C 0.580 176.032 175.510 -0.096 0.000 1.010 578 N CA -0.605 52.324 53.050 -0.202 0.000 0.939 578 N CB 0.986 39.149 38.487 -0.539 0.000 1.127 578 N HN 0.156 nan 8.380 nan 0.000 0.509 579 I N 3.364 123.903 120.570 -0.051 0.000 2.454 579 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 579 I C 1.630 177.755 176.117 0.013 0.000 1.156 579 I CA 1.488 62.780 61.300 -0.014 0.000 1.433 579 I CB -0.109 37.882 38.000 -0.014 0.000 1.082 579 I HN 0.486 nan 8.210 nan 0.000 0.432 580 T N -0.439 114.128 114.554 0.022 0.000 2.777 580 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 580 T C 1.772 176.557 174.700 0.143 0.000 1.040 580 T CA 1.737 63.879 62.100 0.071 0.000 1.141 580 T CB -0.423 68.495 68.868 0.083 0.000 0.868 580 T HN 0.387 nan 8.240 nan 0.000 0.444 581 H N 0.574 119.628 119.070 -0.028 0.000 2.353 581 H HA 0.028 4.584 4.556 -0.000 0.000 0.300 581 H C 2.386 177.691 175.328 -0.038 0.000 1.090 581 H CA 0.652 56.680 56.048 -0.034 0.000 1.327 581 H CB -0.965 28.778 29.762 -0.032 0.000 1.383 581 H HN 0.158 nan 8.280 nan 0.000 0.508 582 V N 0.782 120.755 119.914 0.098 0.000 2.295 582 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 582 V C 2.143 178.238 176.094 0.003 0.000 1.049 582 V CA 1.900 64.220 62.300 0.032 0.000 1.024 582 V CB -0.344 31.488 31.823 0.016 0.000 0.648 582 V HN 0.459 nan 8.190 nan 0.000 0.447 583 E N -0.324 119.880 120.200 0.007 0.000 2.106 583 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 583 E C 2.222 178.808 176.600 -0.023 0.000 0.984 583 E CA 0.790 57.184 56.400 -0.010 0.000 0.806 583 E CB -0.059 29.640 29.700 -0.002 0.000 0.750 583 E HN 0.421 nan 8.360 nan 0.000 0.458 584 K N 0.570 120.960 120.400 -0.017 0.000 2.296 584 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 584 K C 0.688 177.247 176.600 -0.068 0.000 1.048 584 K CA -0.053 56.211 56.287 -0.037 0.000 0.966 584 K CB -0.334 32.144 32.500 -0.037 0.000 0.754 584 K HN 0.075 nan 8.250 nan 0.000 0.466 585 L N 1.718 122.896 121.223 -0.075 0.000 2.640 585 L HA -0.154 4.186 4.340 -0.000 0.000 0.280 585 L C -0.076 176.692 176.870 -0.169 0.000 1.229 585 L CA 0.769 55.542 54.840 -0.110 0.000 0.919 585 L CB -0.597 41.409 42.059 -0.088 0.000 1.168 585 L HN 0.434 nan 8.230 nan 0.000 0.496 586 c N 3.519 122.005 118.600 -0.190 0.000 4.484 586 c HA -0.144 4.426 4.570 -0.000 0.000 0.308 586 c C 0.812 174.764 174.090 -0.230 0.000 1.291 586 c CA 0.515 56.647 56.329 -0.329 0.000 2.078 586 c CB -2.635 39.470 42.510 -0.674 0.000 1.257 586 c HN 0.912 nan 8.230 nan 0.000 0.736 587 K N 0.864 121.254 120.400 -0.017 0.000 2.379 587 K HA 0.488 4.808 4.320 -0.000 0.000 0.284 587 K C 0.929 177.661 176.600 0.220 0.000 1.044 587 K CA 1.133 57.457 56.287 0.063 0.000 0.974 587 K CB 0.347 32.856 32.500 0.015 0.000 0.962 587 K HN 1.205 nan 8.250 nan 0.000 0.474 588 G N 1.764 110.707 108.800 0.238 0.000 2.265 588 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.246 588 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.246 588 G C -0.683 174.320 174.900 0.172 0.000 1.299 588 G CA -0.352 44.849 45.100 0.168 0.000 1.117 588 G HN 0.724 nan 8.290 nan 0.000 0.485 589 T N -1.139 113.369 114.554 -0.076 0.000 2.929 589 T HA 0.870 5.220 4.350 -0.000 0.000 0.284 589 T C 0.612 174.958 174.700 -0.590 0.000 1.014 589 T CA 0.789 62.787 62.100 -0.170 0.000 1.051 589 T CB 1.596 70.385 68.868 -0.131 0.000 1.028 589 T HN 2.199 nan 8.240 nan 0.000 0.485 590 A N 2.884 125.448 122.820 -0.427 0.000 2.287 590 A HA 0.720 5.040 4.320 -0.000 0.000 0.273 590 A C -1.942 175.442 177.584 -0.333 0.000 1.091 590 A CA -1.586 50.155 52.037 -0.494 0.000 0.817 590 A CB -0.585 18.375 19.000 -0.066 0.000 1.069 590 A HN 0.839 nan 8.150 nan 0.000 0.492 591 P HA 0.414 nan 4.420 nan 0.000 0.276 591 P C -1.191 175.854 177.300 -0.425 0.000 1.252 591 P CA 0.017 62.987 63.100 -0.217 0.000 0.802 591 P CB 0.409 32.056 31.700 -0.089 0.000 1.035 592 F N -0.242 119.671 119.950 -0.061 0.000 2.443 592 F HA 0.563 5.089 4.527 -0.000 0.000 0.335 592 F C 1.149 176.901 175.800 -0.079 0.000 1.104 592 F CA -0.130 57.824 58.000 -0.078 0.000 1.013 592 F CB 1.893 40.837 39.000 -0.094 0.000 1.136 592 F HN 0.302 nan 8.300 nan 0.000 0.470 593 G N 1.801 110.641 108.800 0.066 0.000 2.461 593 G HA2 0.622 4.582 3.960 -0.000 0.000 0.323 593 G HA3 0.622 4.582 3.960 -0.000 0.000 0.323 593 G C -1.770 173.105 174.900 -0.043 0.000 1.229 593 G CA -0.709 44.400 45.100 0.016 0.000 0.941 593 G HN 0.476 nan 8.290 nan 0.000 0.477 594 V N 0.918 120.777 119.914 -0.093 0.000 2.495 594 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 594 V C 0.298 176.176 176.094 -0.361 0.000 1.031 594 V CA -0.874 61.251 62.300 -0.292 0.000 0.871 594 V CB 1.556 33.135 31.823 -0.408 0.000 0.988 594 V HN 1.080 nan 8.190 nan 0.000 0.432 595 A N 4.682 127.242 122.820 -0.434 0.000 2.271 595 A HA 0.847 5.167 4.320 -0.000 0.000 0.317 595 A C -1.004 176.316 177.584 -0.440 0.000 1.245 595 A CA -0.289 51.578 52.037 -0.283 0.000 0.857 595 A CB 0.261 19.176 19.000 -0.141 0.000 1.175 595 A HN 0.663 nan 8.150 nan 0.000 0.512 596 F N 2.164 122.014 119.950 -0.167 0.000 2.361 596 F HA 0.571 5.098 4.527 -0.000 0.000 0.364 596 F C 0.998 176.649 175.800 -0.248 0.000 1.117 596 F CA -0.072 57.624 58.000 -0.508 0.000 1.071 596 F CB 2.224 40.432 39.000 -1.321 0.000 1.188 596 F HN 0.685 nan 8.300 nan 0.000 0.464 597 G N 2.354 111.349 108.800 0.326 0.000 2.498 597 G HA2 0.569 4.529 3.960 -0.000 0.000 0.312 597 G HA3 0.569 4.529 3.960 -0.000 0.000 0.312 597 G C -1.574 173.531 174.900 0.342 0.000 1.230 597 G CA -0.484 44.793 45.100 0.295 0.000 0.968 597 G HN 0.479 nan 8.290 nan 0.000 0.481 598 N N -1.521 116.918 118.700 -0.434 0.000 3.277 598 N HA 0.720 5.460 4.740 -0.000 0.000 0.278 598 N C -1.116 173.722 175.510 -1.120 0.000 1.544 598 N CA -0.314 52.477 53.050 -0.432 0.000 0.869 598 N CB 2.073 40.456 38.487 -0.173 0.000 1.584 598 N HN 0.684 nan 8.380 nan 0.000 0.564 599 S N 0.000 115.310 115.700 -0.651 0.000 2.498 599 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 599 S CA 0.000 57.909 58.200 -0.485 0.000 1.107 599 S CB 0.000 62.561 63.200 -1.064 0.000 0.593 599 S HN 0.000 nan 8.310 nan 0.000 0.517