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 2e3n_1_A DATA FIRST_RESID 365 DATA SEQUENCE HRFVQKVEEM VQNHMTYSLQ DVGGDANWQL VVEEGEMKVY RREVEENGIV DATA SEQUENCE LDPLKATHAV KGVTGHEVCN YFWNVDVRND WETTIENFHV VETLADNAII DATA SEQUENCE IYQTHKRVWP ASQRDVLYLS VIRKIPALTE NDPETWIVCN FSVDHDSAPL DATA SEQUENCE NNRCVRAKIN VAMICQTLVS XXXGNQEISR DNILCKITYV ANVNPGGWAP DATA SEQUENCE ASVLRAVAKR EYPKFLKRFT SYVQEKTAGK PILF 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 365 H HA 0.000 nan 4.556 nan 0.000 0.296 365 H C 0.000 175.373 175.328 0.075 0.000 0.993 365 H CA 0.000 56.105 56.048 0.095 0.000 1.023 365 H CB 0.000 29.854 29.762 0.153 0.000 1.292 366 R N -0.060 120.549 120.500 0.181 0.000 2.237 366 R HA 0.024 4.358 4.340 -0.011 0.000 0.219 366 R C -0.265 175.979 176.300 -0.092 0.000 1.080 366 R CA 1.567 57.643 56.100 -0.041 0.000 0.995 366 R CB -0.224 29.968 30.300 -0.180 0.000 0.875 366 R HN 0.345 nan 8.270 nan 0.000 0.462 367 F N 1.242 121.407 119.950 0.358 0.000 2.641 367 F HA 0.112 4.631 4.527 -0.013 0.000 0.302 367 F C 1.972 177.906 175.800 0.222 0.000 1.098 367 F CA -0.445 57.758 58.000 0.338 0.000 1.318 367 F CB 0.690 39.944 39.000 0.424 0.000 1.035 367 F HN -0.143 nan 8.300 nan 0.000 0.551 368 V N -1.559 118.348 119.914 -0.012 0.000 2.332 368 V HA -0.323 3.791 4.120 -0.011 0.000 0.248 368 V C 2.000 178.130 176.094 0.059 0.000 1.055 368 V CA 1.909 64.144 62.300 -0.109 0.000 1.038 368 V CB -1.073 30.583 31.823 -0.278 0.000 0.651 368 V HN 0.344 nan 8.190 nan 0.000 0.450 369 Q N 0.321 120.155 119.800 0.056 0.000 2.084 369 Q HA -0.207 4.127 4.340 -0.011 0.000 0.202 369 Q C 2.372 178.429 176.000 0.095 0.000 0.978 369 Q CA 2.072 57.909 55.803 0.056 0.000 0.844 369 Q CB -0.265 28.491 28.738 0.031 0.000 0.898 369 Q HN 0.648 nan 8.270 nan 0.000 0.426 370 K N 0.179 120.693 120.400 0.190 0.000 2.057 370 K HA -0.104 4.209 4.320 -0.011 0.000 0.206 370 K C 1.824 178.481 176.600 0.094 0.000 1.050 370 K CA 0.808 57.205 56.287 0.183 0.000 0.935 370 K CB -0.218 32.553 32.500 0.451 0.000 0.715 370 K HN -0.006 nan 8.250 nan 0.000 0.439 371 V N 1.525 121.621 119.914 0.302 0.000 2.287 371 V HA -0.257 3.856 4.120 -0.011 0.000 0.248 371 V C 2.168 178.333 176.094 0.118 0.000 1.053 371 V CA 2.033 64.515 62.300 0.302 0.000 1.027 371 V CB -0.459 31.591 31.823 0.378 0.000 0.646 371 V HN 0.375 nan 8.190 nan 0.000 0.447 372 E N -0.107 120.142 120.200 0.083 0.000 2.106 372 E HA -0.200 4.143 4.350 -0.011 0.000 0.192 372 E C 2.188 178.789 176.600 0.001 0.000 0.984 372 E CA 1.096 57.517 56.400 0.035 0.000 0.806 372 E CB -0.275 29.438 29.700 0.021 0.000 0.750 372 E HN 0.711 nan 8.360 nan 0.000 0.458 373 E N 0.099 120.287 120.200 -0.018 0.000 2.058 373 E HA -0.160 4.183 4.350 -0.011 0.000 0.194 373 E C 2.077 178.626 176.600 -0.085 0.000 0.997 373 E CA 1.118 57.488 56.400 -0.050 0.000 0.801 373 E CB -0.060 29.604 29.700 -0.060 0.000 0.746 373 E HN 0.156 nan 8.360 nan 0.000 0.450 374 M N 0.240 119.748 119.600 -0.154 0.000 2.156 374 M HA -0.106 4.368 4.480 -0.011 0.000 0.264 374 M C 2.468 178.810 176.300 0.070 0.000 1.067 374 M CA 0.970 56.183 55.300 -0.146 0.000 1.131 374 M CB -0.491 31.850 32.600 -0.432 0.000 1.368 374 M HN 0.061 nan 8.290 nan 0.000 0.416 375 V N 0.361 120.319 119.914 0.074 0.000 2.287 375 V HA -0.282 3.831 4.120 -0.011 0.000 0.248 375 V C 2.472 178.600 176.094 0.056 0.000 1.053 375 V CA 1.978 64.337 62.300 0.099 0.000 1.027 375 V CB -0.831 31.031 31.823 0.065 0.000 0.646 375 V HN 0.417 nan 8.190 nan 0.000 0.447 376 Q N 0.897 120.700 119.800 0.005 0.000 2.084 376 Q HA -0.208 4.126 4.340 -0.011 0.000 0.202 376 Q C 2.109 178.077 176.000 -0.053 0.000 0.978 376 Q CA 2.330 58.114 55.803 -0.032 0.000 0.844 376 Q CB -0.744 27.970 28.738 -0.039 0.000 0.898 376 Q HN 0.769 nan 8.270 nan 0.000 0.426 377 N N -1.269 117.405 118.700 -0.043 0.000 2.043 377 N HA -0.250 4.483 4.740 -0.011 0.000 0.193 377 N C 1.632 177.098 175.510 -0.074 0.000 1.037 377 N CA 1.465 54.490 53.050 -0.041 0.000 0.851 377 N CB -0.259 38.146 38.487 -0.136 0.000 1.027 377 N HN 0.436 nan 8.380 nan 0.000 0.422 378 H N -0.120 118.971 119.070 0.035 0.000 2.357 378 H HA -0.002 4.551 4.556 -0.007 0.000 0.301 378 H C 2.099 177.420 175.328 -0.012 0.000 1.082 378 H CA 1.061 57.127 56.048 0.030 0.000 1.342 378 H CB -0.007 29.773 29.762 0.029 0.000 1.389 378 H HN 0.349 nan 8.280 nan 0.000 0.511 379 M N 0.126 119.764 119.600 0.064 0.000 2.296 379 M HA -0.081 4.393 4.480 -0.011 0.000 0.265 379 M C 2.045 178.283 176.300 -0.103 0.000 1.064 379 M CA 0.981 56.273 55.300 -0.014 0.000 1.109 379 M CB -0.955 31.628 32.600 -0.028 0.000 1.396 379 M HN 0.123 nan 8.290 nan 0.000 0.430 380 T N -0.884 113.545 114.554 -0.208 0.000 2.937 380 T HA -0.055 4.289 4.350 -0.011 0.000 0.260 380 T C 1.341 175.728 174.700 -0.522 0.000 1.051 380 T CA 1.169 62.994 62.100 -0.458 0.000 1.141 380 T CB -0.038 68.372 68.868 -0.764 0.000 0.879 380 T HN 0.278 nan 8.240 nan 0.000 0.459 381 Y N 0.137 120.406 120.300 -0.052 0.000 2.581 381 Y HA 0.364 4.912 4.550 -0.002 0.000 0.271 381 Y C 2.655 178.522 175.900 -0.056 0.000 1.100 381 Y CA -0.297 57.767 58.100 -0.060 0.000 1.281 381 Y CB -0.074 38.340 38.460 -0.076 0.000 1.237 381 Y HN 0.025 nan 8.280 nan 0.000 0.514 382 S N 0.280 116.051 115.700 0.120 0.000 2.489 382 S HA 0.016 4.480 4.470 -0.011 0.000 0.228 382 S C 1.567 176.169 174.600 0.004 0.000 0.995 382 S CA 0.798 59.052 58.200 0.091 0.000 0.934 382 S CB -0.239 63.097 63.200 0.228 0.000 0.771 382 S HN 0.314 nan 8.310 nan 0.000 0.522 383 L N 0.895 122.113 121.223 -0.009 0.000 2.607 383 L HA 0.193 4.526 4.340 -0.011 0.000 0.228 383 L C 0.478 177.305 176.870 -0.072 0.000 1.123 383 L CA 0.087 54.903 54.840 -0.041 0.000 0.890 383 L CB -0.165 41.878 42.059 -0.027 0.000 1.103 383 L HN 0.202 nan 8.230 nan 0.000 0.468 384 Q N 0.951 120.707 119.800 -0.072 0.000 2.332 384 Q HA 0.024 4.357 4.340 -0.011 0.000 0.263 384 Q C -0.285 175.613 176.000 -0.169 0.000 0.979 384 Q CA -0.239 55.510 55.803 -0.089 0.000 0.885 384 Q CB 0.957 29.672 28.738 -0.039 0.000 1.218 384 Q HN -0.025 nan 8.270 nan 0.000 0.405 385 D N 1.463 121.766 120.400 -0.162 0.000 2.417 385 D HA 0.003 4.636 4.640 -0.011 0.000 0.250 385 D C 0.496 176.617 176.300 -0.298 0.000 1.166 385 D CA -0.118 53.749 54.000 -0.222 0.000 0.881 385 D CB 1.161 41.872 40.800 -0.148 0.000 1.164 385 D HN 0.353 nan 8.370 nan 0.000 0.467 386 V N 1.948 121.566 119.914 -0.494 0.000 3.621 386 V HA 0.341 4.455 4.120 -0.011 0.000 0.285 386 V C 1.784 177.638 176.094 -0.399 0.000 1.346 386 V CA 0.760 62.692 62.300 -0.613 0.000 1.104 386 V CB 0.119 31.120 31.823 -1.369 0.000 0.913 386 V HN 0.508 nan 8.190 nan 0.000 0.432 387 G N 1.542 110.141 108.800 -0.334 0.000 2.450 387 G HA2 -0.084 3.869 3.960 -0.011 0.000 0.220 387 G HA3 -0.084 3.869 3.960 -0.011 0.000 0.220 387 G C 1.347 176.223 174.900 -0.041 0.000 1.130 387 G CA 0.843 45.844 45.100 -0.164 0.000 0.760 387 G HN 0.783 nan 8.290 nan 0.000 0.557 388 G N -0.780 107.991 108.800 -0.049 0.000 3.042 388 G HA2 0.135 4.089 3.960 -0.011 0.000 0.212 388 G HA3 0.135 4.089 3.960 -0.011 0.000 0.212 388 G C -0.017 174.899 174.900 0.027 0.000 1.166 388 G CA 0.045 45.143 45.100 -0.003 0.000 0.767 388 G HN 0.321 nan 8.290 nan 0.000 0.546 389 D N 0.798 121.227 120.400 0.048 0.000 2.313 389 D HA 0.454 5.087 4.640 -0.011 0.000 0.239 389 D C 1.498 177.891 176.300 0.156 0.000 1.142 389 D CA -0.119 53.953 54.000 0.119 0.000 0.847 389 D CB 1.628 42.551 40.800 0.206 0.000 1.082 389 D HN -0.014 nan 8.370 nan 0.000 0.480 390 A N 4.753 127.636 122.820 0.105 0.000 2.024 390 A HA -0.219 4.094 4.320 -0.011 0.000 0.220 390 A C 1.712 179.346 177.584 0.083 0.000 1.164 390 A CA 1.102 53.189 52.037 0.083 0.000 0.643 390 A CB -0.214 18.816 19.000 0.050 0.000 0.806 390 A HN 0.621 nan 8.150 nan 0.000 0.451 391 N N -1.777 116.977 118.700 0.089 0.000 2.457 391 N HA -0.039 4.694 4.740 -0.011 0.000 0.180 391 N C -0.440 175.020 175.510 -0.082 0.000 1.050 391 N CA 0.427 53.468 53.050 -0.016 0.000 0.906 391 N CB -0.088 38.355 38.487 -0.074 0.000 0.968 391 N HN 0.641 nan 8.380 nan 0.000 0.445 392 W N 1.817 123.127 121.300 0.017 0.000 2.390 392 W HA 0.374 5.022 4.660 -0.021 0.000 0.312 392 W C 0.060 176.635 176.519 0.094 0.000 1.123 392 W CA -0.563 56.809 57.345 0.045 0.000 1.202 392 W CB 0.937 30.402 29.460 0.007 0.000 1.251 392 W HN -0.230 nan 8.180 nan 0.000 0.511 393 Q N 2.661 122.653 119.800 0.320 0.000 2.312 393 Q HA 0.418 4.751 4.340 -0.011 0.000 0.263 393 Q C -0.984 175.187 176.000 0.286 0.000 0.995 393 Q CA -1.438 54.508 55.803 0.239 0.000 0.853 393 Q CB 2.391 31.192 28.738 0.105 0.000 1.300 393 Q HN 0.336 nan 8.270 nan 0.000 0.448 394 L N 3.990 125.323 121.223 0.183 0.000 2.342 394 L HA 0.075 4.408 4.340 -0.011 0.000 0.285 394 L C 0.380 177.203 176.870 -0.078 0.000 1.095 394 L CA 0.324 55.110 54.840 -0.090 0.000 0.843 394 L CB 0.689 42.663 42.059 -0.141 0.000 1.201 394 L HN 0.712 nan 8.230 nan 0.000 0.445 395 V N 3.228 123.091 119.914 -0.085 0.000 2.825 395 V HA 0.314 4.427 4.120 -0.011 0.000 0.246 395 V C 0.491 176.552 176.094 -0.055 0.000 1.068 395 V CA 0.392 62.670 62.300 -0.037 0.000 1.088 395 V CB 0.150 31.975 31.823 0.005 0.000 0.733 395 V HN 0.389 nan 8.190 nan 0.000 0.468 396 V N 0.940 120.793 119.914 -0.101 0.000 2.733 396 V HA 0.597 4.710 4.120 -0.011 0.000 0.306 396 V C -0.992 175.015 176.094 -0.145 0.000 1.084 396 V CA -0.470 61.777 62.300 -0.089 0.000 0.905 396 V CB 2.001 33.794 31.823 -0.049 0.000 1.010 396 V HN 0.555 nan 8.190 nan 0.000 0.424 397 E N 3.152 123.282 120.200 -0.117 0.000 2.275 397 E HA 0.642 4.985 4.350 -0.011 0.000 0.270 397 E C -1.399 175.144 176.600 -0.095 0.000 0.882 397 E CA -0.510 55.813 56.400 -0.129 0.000 0.758 397 E CB 2.277 31.907 29.700 -0.118 0.000 1.195 397 E HN 0.791 nan 8.360 nan 0.000 0.419 398 E N 3.505 123.638 120.200 -0.112 0.000 2.313 398 E HA 0.402 4.746 4.350 -0.011 0.000 0.280 398 E C 0.105 176.652 176.600 -0.089 0.000 0.898 398 E CA 0.191 56.541 56.400 -0.083 0.000 0.803 398 E CB 1.088 30.745 29.700 -0.071 0.000 1.286 398 E HN 0.838 nan 8.360 nan 0.000 0.401 399 G N 4.230 113.001 108.800 -0.048 0.000 2.611 399 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.301 399 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.301 399 G C 0.577 175.460 174.900 -0.029 0.000 1.233 399 G CA 0.499 45.587 45.100 -0.020 0.000 0.993 399 G HN 0.618 nan 8.290 nan 0.000 0.553 400 E N 0.671 120.880 120.200 0.016 0.000 2.502 400 E HA 0.126 4.470 4.350 -0.011 0.000 0.194 400 E C 1.390 177.919 176.600 -0.119 0.000 1.062 400 E CA 0.158 56.581 56.400 0.039 0.000 0.867 400 E CB 0.075 29.883 29.700 0.178 0.000 0.888 400 E HN 0.516 nan 8.360 nan 0.000 0.510 401 M N 1.392 120.742 119.600 -0.416 0.000 2.144 401 M HA 0.165 4.638 4.480 -0.011 0.000 0.356 401 M C -0.899 175.233 176.300 -0.281 0.000 1.217 401 M CA 0.031 54.964 55.300 -0.612 0.000 1.087 401 M CB 0.482 32.575 32.600 -0.844 0.000 1.609 401 M HN -0.331 nan 8.290 nan 0.000 0.467 402 K N 4.400 124.680 120.400 -0.200 0.000 2.426 402 K HA 0.584 4.897 4.320 -0.011 0.000 0.254 402 K C -1.621 174.828 176.600 -0.252 0.000 0.936 402 K CA -0.802 55.340 56.287 -0.242 0.000 0.801 402 K CB 2.595 34.987 32.500 -0.181 0.000 1.139 402 K HN 0.490 nan 8.250 nan 0.000 0.424 403 V N 3.988 123.703 119.914 -0.331 0.000 2.409 403 V HA 0.407 4.520 4.120 -0.011 0.000 0.291 403 V C -1.069 174.877 176.094 -0.248 0.000 1.020 403 V CA -0.870 61.337 62.300 -0.154 0.000 0.848 403 V CB 0.452 32.256 31.823 -0.031 0.000 0.990 403 V HN 0.604 nan 8.190 nan 0.000 0.430 404 Y N 3.432 123.807 120.300 0.126 0.000 2.509 404 Y HA 0.815 5.359 4.550 -0.009 0.000 0.341 404 Y C 0.261 176.356 175.900 0.325 0.000 1.038 404 Y CA -0.864 57.378 58.100 0.236 0.000 1.089 404 Y CB 1.947 40.576 38.460 0.281 0.000 1.241 404 Y HN 0.572 nan 8.280 nan 0.000 0.468 405 R N 1.585 122.340 120.500 0.424 0.000 2.651 405 R HA 0.563 4.896 4.340 -0.011 0.000 0.278 405 R C -1.731 174.420 176.300 -0.249 0.000 1.010 405 R CA -0.979 55.177 56.100 0.093 0.000 0.896 405 R CB 1.812 32.123 30.300 0.018 0.000 1.211 405 R HN 0.866 nan 8.270 nan 0.000 0.456 406 R N 2.659 122.692 120.500 -0.779 0.000 2.343 406 R HA 0.231 4.564 4.340 -0.011 0.000 0.320 406 R C -0.981 175.049 176.300 -0.450 0.000 0.956 406 R CA -0.468 55.124 56.100 -0.846 0.000 0.836 406 R CB 1.352 30.732 30.300 -1.534 0.000 1.151 406 R HN 0.636 nan 8.270 nan 0.000 0.450 407 E N 3.150 123.180 120.200 -0.282 0.000 2.257 407 E HA 0.189 4.533 4.350 -0.011 0.000 0.278 407 E C -0.945 175.552 176.600 -0.170 0.000 1.049 407 E CA -0.257 56.034 56.400 -0.182 0.000 0.876 407 E CB 1.690 31.319 29.700 -0.119 0.000 1.035 407 E HN 0.228 nan 8.360 nan 0.000 0.419 408 V N 3.677 123.504 119.914 -0.146 0.000 2.569 408 V HA 0.249 4.363 4.120 -0.011 0.000 0.301 408 V C -0.490 175.552 176.094 -0.087 0.000 1.044 408 V CA -0.696 61.534 62.300 -0.117 0.000 0.874 408 V CB 1.882 33.629 31.823 -0.127 0.000 1.002 408 V HN 0.661 nan 8.190 nan 0.000 0.424 409 E N 3.488 123.649 120.200 -0.066 0.000 2.246 409 E HA 0.593 4.936 4.350 -0.011 0.000 0.266 409 E C -1.250 175.332 176.600 -0.031 0.000 0.880 409 E CA -0.531 55.839 56.400 -0.050 0.000 0.762 409 E CB 1.929 31.601 29.700 -0.046 0.000 1.180 409 E HN 0.772 nan 8.360 nan 0.000 0.416 410 E N 3.346 123.533 120.200 -0.020 0.000 2.241 410 E HA 0.252 4.595 4.350 -0.011 0.000 0.263 410 E C -0.956 175.651 176.600 0.012 0.000 0.882 410 E CA -0.726 55.670 56.400 -0.007 0.000 0.769 410 E CB 1.280 30.972 29.700 -0.013 0.000 1.185 410 E HN 0.655 nan 8.360 nan 0.000 0.415 411 N N 2.078 120.791 118.700 0.021 0.000 2.699 411 N HA -0.276 4.458 4.740 -0.011 0.000 0.256 411 N C 0.558 176.111 175.510 0.071 0.000 0.993 411 N CA 0.512 53.585 53.050 0.039 0.000 0.759 411 N CB -0.609 37.897 38.487 0.031 0.000 0.906 411 N HN 0.971 nan 8.380 nan 0.000 0.541 412 G N -0.739 108.113 108.800 0.085 0.000 2.179 412 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.257 412 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.257 412 G C -0.027 174.933 174.900 0.099 0.000 1.010 412 G CA 0.368 45.563 45.100 0.159 0.000 0.736 412 G HN 0.464 nan 8.290 nan 0.000 0.513 413 I N 0.734 121.320 120.570 0.027 0.000 2.389 413 I HA 0.373 4.536 4.170 -0.011 0.000 0.288 413 I C 0.473 176.557 176.117 -0.055 0.000 0.999 413 I CA -1.188 60.102 61.300 -0.018 0.000 1.129 413 I CB 1.615 39.618 38.000 0.004 0.000 1.288 413 I HN -0.147 nan 8.210 nan 0.000 0.444 414 V N 7.477 127.332 119.914 -0.098 0.000 2.408 414 V HA 0.216 4.329 4.120 -0.011 0.000 0.267 414 V C 1.125 177.174 176.094 -0.075 0.000 1.047 414 V CA -0.050 62.191 62.300 -0.098 0.000 0.937 414 V CB 1.411 33.153 31.823 -0.134 0.000 0.999 414 V HN 0.594 nan 8.190 nan 0.000 0.472 415 L N 1.975 123.157 121.223 -0.068 0.000 2.638 415 L HA 0.274 4.607 4.340 -0.011 0.000 0.232 415 L C 0.320 177.148 176.870 -0.070 0.000 1.099 415 L CA -0.255 54.550 54.840 -0.058 0.000 0.883 415 L CB 0.014 42.041 42.059 -0.053 0.000 1.136 415 L HN 0.545 nan 8.230 nan 0.000 0.492 416 D N 2.548 122.891 120.400 -0.094 0.000 8.089 416 D HA -0.113 4.520 4.640 -0.011 0.000 0.148 416 D C -2.131 174.094 176.300 -0.124 0.000 1.326 416 D CA 0.350 54.273 54.000 -0.128 0.000 0.871 416 D CB -0.372 40.369 40.800 -0.099 0.000 1.699 416 D HN 0.088 nan 8.370 nan 0.000 0.977 417 P HA 0.057 nan 4.420 nan 0.000 0.264 417 P C -0.099 177.181 177.300 -0.033 0.000 1.183 417 P CA -0.155 62.898 63.100 -0.077 0.000 0.763 417 P CB 0.561 32.214 31.700 -0.078 0.000 0.807 418 L N 3.132 124.407 121.223 0.086 0.000 2.365 418 L HA 0.626 4.959 4.340 -0.011 0.000 0.273 418 L C -0.491 176.510 176.870 0.219 0.000 1.000 418 L CA -0.534 54.373 54.840 0.111 0.000 0.819 418 L CB 1.638 43.543 42.059 -0.258 0.000 1.284 418 L HN 0.185 nan 8.230 nan 0.000 0.418 419 K N 4.046 124.647 120.400 0.335 0.000 2.468 419 K HA 0.872 5.185 4.320 -0.011 0.000 0.252 419 K C -1.883 174.884 176.600 0.278 0.000 0.932 419 K CA -0.513 55.884 56.287 0.183 0.000 0.794 419 K CB 2.027 34.469 32.500 -0.097 0.000 1.241 419 K HN 0.704 nan 8.250 nan 0.000 0.428 420 A N 1.731 124.707 122.820 0.261 0.000 2.435 420 A HA 0.705 5.018 4.320 -0.011 0.000 0.304 420 A C -0.892 176.817 177.584 0.208 0.000 1.064 420 A CA -0.706 51.483 52.037 0.252 0.000 0.727 420 A CB 1.611 20.740 19.000 0.214 0.000 1.284 420 A HN 0.740 nan 8.150 nan 0.000 0.415 421 T N -0.847 113.815 114.554 0.181 0.000 2.908 421 T HA 0.794 5.137 4.350 -0.011 0.000 0.290 421 T C -0.746 174.027 174.700 0.121 0.000 1.034 421 T CA -0.528 61.659 62.100 0.145 0.000 1.010 421 T CB 1.594 70.546 68.868 0.139 0.000 1.068 421 T HN 0.826 nan 8.240 nan 0.000 0.481 422 H N -0.081 119.006 119.070 0.028 0.000 3.008 422 H HA 0.733 5.283 4.556 -0.011 0.000 0.354 422 H C -1.645 173.679 175.328 -0.007 0.000 1.252 422 H CA -0.587 55.458 56.048 -0.005 0.000 1.117 422 H CB 2.018 31.755 29.762 -0.041 0.000 1.857 422 H HN 1.098 nan 8.280 nan 0.000 0.547 423 A N 2.622 125.604 122.820 0.271 0.000 2.411 423 A HA 0.574 4.887 4.320 -0.011 0.000 0.285 423 A C -1.407 176.091 177.584 -0.143 0.000 1.129 423 A CA -0.497 51.560 52.037 0.033 0.000 0.736 423 A CB 0.683 19.722 19.000 0.065 0.000 1.186 423 A HN 0.268 nan 8.150 nan 0.000 0.445 424 V N 3.480 123.260 119.914 -0.222 0.000 2.409 424 V HA 0.291 4.405 4.120 -0.011 0.000 0.291 424 V C 0.138 176.127 176.094 -0.175 0.000 1.020 424 V CA -0.691 61.432 62.300 -0.295 0.000 0.848 424 V CB 1.474 33.067 31.823 -0.385 0.000 0.990 424 V HN 0.879 nan 8.190 nan 0.000 0.430 425 K N 2.808 123.121 120.400 -0.146 0.000 2.326 425 K HA 0.491 4.804 4.320 -0.011 0.000 0.275 425 K C 1.183 177.707 176.600 -0.125 0.000 1.018 425 K CA 0.639 56.863 56.287 -0.105 0.000 0.962 425 K CB 0.821 33.273 32.500 -0.080 0.000 0.953 425 K HN 1.093 nan 8.250 nan 0.000 0.475 426 G N 0.300 109.038 108.800 -0.105 0.000 2.143 426 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.249 426 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.249 426 G C -0.112 174.694 174.900 -0.156 0.000 0.981 426 G CA 0.257 45.287 45.100 -0.118 0.000 0.665 426 G HN 0.597 nan 8.290 nan 0.000 0.528 427 V N -2.223 117.595 119.914 -0.161 0.000 2.962 427 V HA 0.967 5.080 4.120 -0.011 0.000 0.313 427 V C 0.227 176.236 176.094 -0.142 0.000 1.099 427 V CA 0.084 62.271 62.300 -0.188 0.000 0.971 427 V CB 1.733 33.415 31.823 -0.234 0.000 1.028 427 V HN 1.229 nan 8.190 nan 0.000 0.430 428 T N 0.115 114.576 114.554 -0.155 0.000 2.927 428 T HA 0.597 4.941 4.350 -0.011 0.000 0.281 428 T C 1.315 175.989 174.700 -0.044 0.000 0.998 428 T CA 0.124 62.173 62.100 -0.084 0.000 1.019 428 T CB 1.294 70.088 68.868 -0.122 0.000 1.061 428 T HN 1.425 nan 8.240 nan 0.000 0.518 429 G N -0.844 107.979 108.800 0.038 0.000 2.422 429 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.218 429 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.218 429 G C 1.289 176.154 174.900 -0.059 0.000 1.146 429 G CA 0.994 46.144 45.100 0.082 0.000 0.769 429 G HN 1.038 nan 8.290 nan 0.000 0.547 430 H N 0.290 119.061 119.070 -0.498 0.000 2.352 430 H HA -0.047 4.502 4.556 -0.011 0.000 0.299 430 H C 2.573 177.593 175.328 -0.514 0.000 1.097 430 H CA 1.449 56.830 56.048 -1.111 0.000 1.311 430 H CB 0.197 29.349 29.762 -1.015 0.000 1.377 430 H HN 0.458 nan 8.280 nan 0.000 0.504 431 E N -0.179 119.914 120.200 -0.178 0.000 2.051 431 E HA -0.150 4.193 4.350 -0.011 0.000 0.192 431 E C 2.435 179.118 176.600 0.139 0.000 0.991 431 E CA 1.288 57.657 56.400 -0.051 0.000 0.799 431 E CB 0.095 29.731 29.700 -0.107 0.000 0.748 431 E HN 0.257 nan 8.360 nan 0.000 0.449 432 V N 0.849 120.803 119.914 0.066 0.000 2.287 432 V HA -0.326 3.787 4.120 -0.011 0.000 0.248 432 V C 2.420 178.749 176.094 0.392 0.000 1.053 432 V CA 1.611 64.011 62.300 0.167 0.000 1.027 432 V CB -0.428 31.448 31.823 0.088 0.000 0.646 432 V HN 0.488 nan 8.190 nan 0.000 0.447 433 C N -0.056 119.415 119.300 0.285 0.000 2.446 433 C HA -0.110 4.343 4.460 -0.011 0.000 0.277 433 C C 2.711 177.960 174.990 0.431 0.000 1.275 433 C CA 0.917 60.163 59.018 0.382 0.000 1.727 433 C CB -1.450 26.493 27.740 0.340 0.000 2.010 433 C HN 0.623 nan 8.230 nan 0.000 0.486 434 N N 0.267 119.134 118.700 0.278 0.000 2.069 434 N HA -0.139 4.595 4.740 -0.011 0.000 0.191 434 N C 1.398 177.110 175.510 0.336 0.000 1.031 434 N CA 1.642 54.844 53.050 0.253 0.000 0.852 434 N CB -0.610 37.896 38.487 0.032 0.000 1.018 434 N HN 0.589 nan 8.380 nan 0.000 0.423 435 Y N -0.601 119.914 120.300 0.358 0.000 2.293 435 Y HA -0.091 4.452 4.550 -0.012 0.000 0.291 435 Y C 2.098 178.407 175.900 0.682 0.000 1.137 435 Y CA 0.728 59.113 58.100 0.475 0.000 1.202 435 Y CB -0.414 38.253 38.460 0.345 0.000 0.990 435 Y HN 0.022 nan 8.280 nan 0.000 0.537 436 F N -1.380 118.938 119.950 0.614 0.000 2.186 436 F HA -0.198 4.321 4.527 -0.012 0.000 0.299 436 F C 1.982 178.038 175.800 0.426 0.000 1.090 436 F CA 1.212 59.383 58.000 0.286 0.000 1.307 436 F CB -0.539 38.498 39.000 0.061 0.000 1.019 436 F HN 0.176 nan 8.300 nan 0.000 0.489 437 W N 1.049 122.495 121.300 0.242 0.000 2.576 437 W HA 0.071 4.724 4.660 -0.012 0.000 0.275 437 W C 0.718 177.280 176.519 0.071 0.000 1.241 437 W CA 0.465 57.868 57.345 0.096 0.000 1.328 437 W CB -0.419 29.146 29.460 0.174 0.000 1.092 437 W HN -0.142 nan 8.180 nan 0.000 0.586 438 N N 1.072 119.886 118.700 0.190 0.000 2.416 438 N HA -0.046 4.687 4.740 -0.011 0.000 0.265 438 N C 1.161 176.603 175.510 -0.115 0.000 1.195 438 N CA 0.762 53.801 53.050 -0.018 0.000 0.943 438 N CB 1.223 39.775 38.487 0.108 0.000 1.115 438 N HN 0.126 nan 8.380 nan 0.000 0.481 439 V N 0.514 120.260 119.914 -0.280 0.000 2.759 439 V HA -0.094 4.019 4.120 -0.011 0.000 0.256 439 V C 1.097 177.213 176.094 0.038 0.000 1.080 439 V CA 1.425 63.641 62.300 -0.140 0.000 1.101 439 V CB -0.369 31.435 31.823 -0.031 0.000 0.698 439 V HN 0.419 nan 8.190 nan 0.000 0.477 440 D N 1.311 121.720 120.400 0.015 0.000 2.310 440 D HA -0.064 4.569 4.640 -0.011 0.000 0.212 440 D C 1.897 178.249 176.300 0.088 0.000 0.965 440 D CA 1.821 55.851 54.000 0.050 0.000 0.879 440 D CB 0.205 41.024 40.800 0.032 0.000 0.921 440 D HN 0.694 nan 8.370 nan 0.000 0.510 441 V N -2.058 117.928 119.914 0.121 0.000 3.528 441 V HA 0.296 4.409 4.120 -0.011 0.000 0.294 441 V C 1.953 178.080 176.094 0.055 0.000 1.404 441 V CA -0.281 62.147 62.300 0.214 0.000 1.065 441 V CB 0.445 32.550 31.823 0.471 0.000 0.904 441 V HN -0.184 nan 8.190 nan 0.000 0.435 442 R N 2.549 122.976 120.500 -0.122 0.000 2.094 442 R HA -0.124 4.209 4.340 -0.011 0.000 0.239 442 R C 1.892 177.754 176.300 -0.730 0.000 1.137 442 R CA 2.522 58.260 56.100 -0.603 0.000 0.943 442 R CB -0.840 29.014 30.300 -0.744 0.000 0.850 442 R HN 0.578 nan 8.270 nan 0.000 0.433 443 N N 0.689 119.213 118.700 -0.294 0.000 2.520 443 N HA -0.109 4.625 4.740 -0.011 0.000 0.185 443 N C 0.585 175.968 175.510 -0.210 0.000 1.068 443 N CA 1.090 54.011 53.050 -0.216 0.000 0.911 443 N CB -0.197 38.266 38.487 -0.041 0.000 0.961 443 N HN 0.304 nan 8.380 nan 0.000 0.446 444 D N -0.480 119.792 120.400 -0.214 0.000 2.269 444 D HA -0.074 4.560 4.640 -0.011 0.000 0.208 444 D C 1.750 177.896 176.300 -0.255 0.000 0.963 444 D CA 0.620 54.519 54.000 -0.167 0.000 0.864 444 D CB 0.039 40.793 40.800 -0.077 0.000 0.936 444 D HN 0.573 nan 8.370 nan 0.000 0.505 445 W N 0.097 121.197 121.300 -0.334 0.000 3.097 445 W HA 0.258 4.911 4.660 -0.012 0.000 0.245 445 W C 0.260 176.772 176.519 -0.011 0.000 1.120 445 W CA -0.422 56.801 57.345 -0.203 0.000 1.468 445 W CB -0.217 29.127 29.460 -0.193 0.000 0.851 445 W HN -0.244 nan 8.180 nan 0.000 0.692 446 E N 2.953 122.776 120.200 -0.629 0.000 2.344 446 E HA 0.126 4.469 4.350 -0.011 0.000 0.270 446 E C 0.820 177.294 176.600 -0.209 0.000 1.021 446 E CA 1.089 57.180 56.400 -0.516 0.000 0.887 446 E CB 1.396 30.478 29.700 -1.030 0.000 0.997 446 E HN 0.146 nan 8.360 nan 0.000 0.429 447 T N -0.794 113.726 114.554 -0.056 0.000 3.043 447 T HA 0.027 4.370 4.350 -0.011 0.000 0.272 447 T C 1.120 175.802 174.700 -0.031 0.000 0.990 447 T CA 0.327 62.411 62.100 -0.028 0.000 0.897 447 T CB -0.127 68.763 68.868 0.036 0.000 1.111 447 T HN 0.427 nan 8.240 nan 0.000 0.529 448 T N 0.917 115.446 114.554 -0.042 0.000 3.069 448 T HA 0.414 4.757 4.350 -0.011 0.000 0.252 448 T C 0.647 175.346 174.700 -0.002 0.000 1.053 448 T CA -0.648 61.464 62.100 0.019 0.000 0.964 448 T CB -0.766 68.142 68.868 0.066 0.000 1.005 448 T HN 0.707 nan 8.240 nan 0.000 0.532 449 I N -1.923 118.549 120.570 -0.163 0.000 2.498 449 I HA 0.622 4.785 4.170 -0.011 0.000 0.301 449 I C 1.087 177.115 176.117 -0.148 0.000 0.984 449 I CA -1.019 60.106 61.300 -0.292 0.000 1.204 449 I CB 2.088 39.856 38.000 -0.388 0.000 1.362 449 I HN -0.149 nan 8.210 nan 0.000 0.471 450 E N 2.919 123.041 120.200 -0.130 0.000 2.075 450 E HA 0.119 4.463 4.350 -0.011 0.000 0.190 450 E C -0.144 176.430 176.600 -0.043 0.000 0.969 450 E CA 0.497 56.861 56.400 -0.060 0.000 0.815 450 E CB 0.459 30.139 29.700 -0.033 0.000 0.776 450 E HN 0.759 nan 8.360 nan 0.000 0.457 451 N N -1.088 117.587 118.700 -0.042 0.000 2.598 451 N HA 0.247 4.980 4.740 -0.011 0.000 0.263 451 N C -1.535 174.013 175.510 0.064 0.000 1.254 451 N CA -0.464 52.589 53.050 0.006 0.000 0.863 451 N CB 1.902 40.398 38.487 0.016 0.000 1.586 451 N HN 0.013 nan 8.380 nan 0.000 0.491 452 F N -0.601 119.293 119.950 -0.093 0.000 2.645 452 F HA 0.734 5.254 4.527 -0.011 0.000 0.310 452 F C -1.095 174.703 175.800 -0.004 0.000 1.102 452 F CA -0.792 57.133 58.000 -0.125 0.000 0.952 452 F CB 1.423 40.284 39.000 -0.232 0.000 1.326 452 F HN 0.632 nan 8.300 nan 0.000 0.456 453 H N -0.801 118.177 119.070 -0.153 0.000 3.017 453 H HA 0.690 5.240 4.556 -0.011 0.000 0.346 453 H C -2.074 173.198 175.328 -0.094 0.000 1.286 453 H CA -1.452 54.421 56.048 -0.292 0.000 1.120 453 H CB 1.225 30.842 29.762 -0.242 0.000 1.860 453 H HN 0.601 nan 8.280 nan 0.000 0.542 454 V N 2.869 122.754 119.914 -0.048 0.000 2.455 454 V HA 0.008 4.121 4.120 -0.011 0.000 0.273 454 V C 0.971 177.038 176.094 -0.044 0.000 1.045 454 V CA -0.188 62.054 62.300 -0.097 0.000 0.976 454 V CB 0.786 32.557 31.823 -0.087 0.000 0.993 454 V HN 0.795 nan 8.190 nan 0.000 0.475 455 V N 3.643 123.459 119.914 -0.163 0.000 2.488 455 V HA 0.059 4.172 4.120 -0.011 0.000 0.246 455 V C 0.818 176.814 176.094 -0.164 0.000 1.046 455 V CA 1.341 63.530 62.300 -0.185 0.000 1.053 455 V CB -0.124 31.460 31.823 -0.398 0.000 0.679 455 V HN 0.977 nan 8.190 nan 0.000 0.458 456 E N -1.219 118.899 120.200 -0.136 0.000 2.354 456 E HA 0.292 4.635 4.350 -0.011 0.000 0.283 456 E C -1.374 175.206 176.600 -0.034 0.000 0.938 456 E CA -0.417 55.961 56.400 -0.038 0.000 0.777 456 E CB 2.019 31.753 29.700 0.057 0.000 1.222 456 E HN 0.148 nan 8.360 nan 0.000 0.423 457 T N 4.675 119.231 114.554 0.003 0.000 2.744 457 T HA 0.286 4.629 4.350 -0.011 0.000 0.291 457 T C 1.027 175.741 174.700 0.024 0.000 0.957 457 T CA -0.268 61.842 62.100 0.017 0.000 1.002 457 T CB 0.675 69.567 68.868 0.039 0.000 0.919 457 T HN 0.441 nan 8.240 nan 0.000 0.468 458 L N 1.999 123.207 121.223 -0.025 0.000 2.253 458 L HA 0.497 4.830 4.340 -0.011 0.000 0.205 458 L C 1.175 178.031 176.870 -0.024 0.000 1.078 458 L CA 0.261 55.034 54.840 -0.112 0.000 0.805 458 L CB -0.021 41.751 42.059 -0.479 0.000 0.963 458 L HN 0.702 nan 8.230 nan 0.000 0.459 459 A N -0.676 122.164 122.820 0.034 0.000 2.564 459 A HA 0.300 4.613 4.320 -0.011 0.000 0.291 459 A C -0.504 177.166 177.584 0.144 0.000 1.102 459 A CA -0.009 52.105 52.037 0.128 0.000 0.660 459 A CB 0.288 19.416 19.000 0.214 0.000 1.283 459 A HN 0.141 nan 8.150 nan 0.000 0.430 460 D N 0.150 120.630 120.400 0.134 0.000 2.309 460 D HA -0.148 4.485 4.640 -0.011 0.000 0.212 460 D C 0.558 176.927 176.300 0.115 0.000 0.968 460 D CA 1.775 55.861 54.000 0.142 0.000 0.882 460 D CB -0.148 40.715 40.800 0.105 0.000 0.918 460 D HN 0.539 nan 8.370 nan 0.000 0.503 461 N N 0.183 118.912 118.700 0.048 0.000 2.200 461 N HA 0.249 4.983 4.740 -0.011 0.000 0.224 461 N C -0.643 174.880 175.510 0.022 0.000 1.179 461 N CA -0.263 52.671 53.050 -0.194 0.000 0.877 461 N CB 0.666 39.045 38.487 -0.179 0.000 1.072 461 N HN 0.215 nan 8.380 nan 0.000 0.519 462 A N 0.952 123.933 122.820 0.269 0.000 2.429 462 A HA 0.673 4.986 4.320 -0.011 0.000 0.289 462 A C -0.750 176.928 177.584 0.156 0.000 1.043 462 A CA -0.862 51.315 52.037 0.233 0.000 0.722 462 A CB 0.863 19.897 19.000 0.057 0.000 1.243 462 A HN 0.353 nan 8.150 nan 0.000 0.415 463 I N -0.864 119.779 120.570 0.121 0.000 3.042 463 I HA 0.764 4.928 4.170 -0.011 0.000 0.310 463 I C -1.168 174.833 176.117 -0.193 0.000 1.117 463 I CA -1.336 59.935 61.300 -0.049 0.000 1.003 463 I CB 2.229 40.165 38.000 -0.108 0.000 1.228 463 I HN 0.448 nan 8.210 nan 0.000 0.443 464 I N 3.928 124.358 120.570 -0.234 0.000 2.378 464 I HA 0.479 4.642 4.170 -0.011 0.000 0.291 464 I C -0.657 175.221 176.117 -0.399 0.000 0.992 464 I CA -0.502 60.598 61.300 -0.334 0.000 1.154 464 I CB 1.937 39.794 38.000 -0.239 0.000 1.315 464 I HN 0.404 nan 8.210 nan 0.000 0.448 465 I N 6.145 126.345 120.570 -0.616 0.000 2.474 465 I HA 0.287 4.451 4.170 -0.011 0.000 0.294 465 I C -1.025 174.777 176.117 -0.526 0.000 1.005 465 I CA -0.861 60.063 61.300 -0.626 0.000 1.113 465 I CB 1.925 39.374 38.000 -0.917 0.000 1.289 465 I HN 0.448 nan 8.210 nan 0.000 0.436 466 Y N 6.884 126.862 120.300 -0.538 0.000 2.330 466 Y HA 0.483 5.026 4.550 -0.011 0.000 0.336 466 Y C -0.491 175.249 175.900 -0.266 0.000 1.036 466 Y CA -0.271 57.588 58.100 -0.403 0.000 1.125 466 Y CB 1.010 39.166 38.460 -0.506 0.000 1.194 466 Y HN 0.578 nan 8.280 nan 0.000 0.469 467 Q N 3.239 122.542 119.800 -0.829 0.000 2.418 467 Q HA 0.549 4.882 4.340 -0.011 0.000 0.282 467 Q C -1.689 173.905 176.000 -0.677 0.000 1.044 467 Q CA -1.041 54.419 55.803 -0.571 0.000 0.813 467 Q CB 2.172 30.751 28.738 -0.265 0.000 1.428 467 Q HN 0.686 nan 8.270 nan 0.000 0.402 468 T N -1.096 113.212 114.554 -0.410 0.000 2.859 468 T HA 0.468 4.811 4.350 -0.011 0.000 0.281 468 T C -0.381 174.138 174.700 -0.301 0.000 1.005 468 T CA -0.617 61.336 62.100 -0.245 0.000 1.025 468 T CB 1.133 69.957 68.868 -0.072 0.000 0.977 468 T HN 0.555 nan 8.240 nan 0.000 0.458 469 H N 1.379 120.395 119.070 -0.089 0.000 2.483 469 H HA 0.347 4.897 4.556 -0.010 0.000 0.338 469 H C 0.311 175.614 175.328 -0.043 0.000 1.152 469 H CA -0.668 55.334 56.048 -0.076 0.000 1.264 469 H CB 1.299 31.008 29.762 -0.088 0.000 1.510 469 H HN 0.597 nan 8.280 nan 0.000 0.530 470 K N 1.989 122.427 120.400 0.063 0.000 2.489 470 K HA -0.024 4.289 4.320 -0.011 0.000 0.278 470 K C 0.610 177.247 176.600 0.062 0.000 1.000 470 K CA 0.250 56.563 56.287 0.044 0.000 1.012 470 K CB 0.900 33.418 32.500 0.030 0.000 0.903 470 K HN 0.353 nan 8.250 nan 0.000 0.485 471 R N 2.026 122.562 120.500 0.060 0.000 2.537 471 R HA 0.065 4.398 4.340 -0.011 0.000 0.280 471 R C -0.882 175.467 176.300 0.082 0.000 1.058 471 R CA -0.177 55.965 56.100 0.071 0.000 1.057 471 R CB 0.536 30.886 30.300 0.083 0.000 0.973 471 R HN 0.297 nan 8.270 nan 0.000 0.438 472 V N 6.034 125.993 119.914 0.074 0.000 2.334 472 V HA 0.131 4.244 4.120 -0.011 0.000 0.281 472 V C -0.431 175.740 176.094 0.129 0.000 1.016 472 V CA -0.825 61.532 62.300 0.095 0.000 0.832 472 V CB 0.857 32.706 31.823 0.043 0.000 0.999 472 V HN 0.808 nan 8.190 nan 0.000 0.439 473 W N 9.161 130.469 121.300 0.013 0.000 2.223 473 W HA 0.275 4.929 4.660 -0.010 0.000 0.334 473 W C -1.143 175.391 176.519 0.024 0.000 1.334 473 W CA -0.936 56.423 57.345 0.023 0.000 1.246 473 W CB 0.974 30.447 29.460 0.022 0.000 1.184 473 W HN 0.450 nan 8.180 nan 0.000 0.563 474 P HA 0.180 nan 4.420 nan 0.000 0.262 474 P C -0.310 176.751 177.300 -0.397 0.000 1.304 474 P CA 0.006 62.403 63.100 -1.172 0.000 0.859 474 P CB 0.011 30.895 31.700 -1.360 0.000 1.310 475 A N 0.410 123.115 122.820 -0.192 0.000 2.386 475 A HA 0.395 4.708 4.320 -0.011 0.000 0.248 475 A C 0.621 178.197 177.584 -0.012 0.000 1.082 475 A CA -0.071 51.925 52.037 -0.067 0.000 0.789 475 A CB -0.013 18.943 19.000 -0.074 0.000 1.025 475 A HN 0.144 nan 8.150 nan 0.000 0.490 476 S N 0.532 116.245 115.700 0.022 0.000 2.573 476 S HA 0.125 4.588 4.470 -0.011 0.000 0.277 476 S C 0.451 175.075 174.600 0.039 0.000 1.346 476 S CA -0.228 57.995 58.200 0.039 0.000 1.034 476 S CB 0.424 63.654 63.200 0.050 0.000 0.879 476 S HN 0.760 nan 8.310 nan 0.000 0.528 477 Q N 1.025 120.855 119.800 0.050 0.000 2.364 477 Q HA 0.141 4.474 4.340 -0.011 0.000 0.267 477 Q C -0.623 175.408 176.000 0.053 0.000 0.999 477 Q CA 0.063 55.898 55.803 0.054 0.000 0.886 477 Q CB 0.421 29.195 28.738 0.060 0.000 1.243 477 Q HN 0.323 nan 8.270 nan 0.000 0.415 478 R N 2.195 122.727 120.500 0.053 0.000 2.540 478 R HA 0.317 4.650 4.340 -0.011 0.000 0.287 478 R C -1.071 175.267 176.300 0.063 0.000 0.980 478 R CA -0.419 55.711 56.100 0.051 0.000 0.966 478 R CB 1.087 31.399 30.300 0.019 0.000 1.106 478 R HN 0.730 nan 8.270 nan 0.000 0.480 479 D N 0.315 120.743 120.400 0.047 0.000 2.414 479 D HA 0.582 5.215 4.640 -0.011 0.000 0.241 479 D C -0.847 175.442 176.300 -0.019 0.000 1.008 479 D CA -0.894 53.085 54.000 -0.035 0.000 1.001 479 D CB 1.380 42.155 40.800 -0.043 0.000 1.277 479 D HN 0.237 nan 8.370 nan 0.000 0.538 480 V N -2.689 117.151 119.914 -0.123 0.000 3.012 480 V HA 0.762 4.876 4.120 -0.011 0.000 0.307 480 V C -1.876 174.224 176.094 0.011 0.000 1.166 480 V CA -1.002 61.306 62.300 0.014 0.000 0.974 480 V CB 1.624 33.499 31.823 0.087 0.000 1.040 480 V HN 0.639 nan 8.190 nan 0.000 0.428 481 L N 5.745 127.047 121.223 0.132 0.000 2.446 481 L HA 0.857 5.190 4.340 -0.011 0.000 0.268 481 L C -1.118 175.817 176.870 0.109 0.000 0.975 481 L CA -0.275 54.624 54.840 0.099 0.000 0.848 481 L CB 1.514 43.664 42.059 0.151 0.000 1.225 481 L HN 0.963 nan 8.230 nan 0.000 0.410 482 Y N 2.871 123.090 120.300 -0.135 0.000 2.553 482 Y HA 0.654 5.197 4.550 -0.011 0.000 0.347 482 Y C -1.463 174.236 175.900 -0.334 0.000 1.019 482 Y CA -1.545 56.425 58.100 -0.216 0.000 1.032 482 Y CB 1.302 39.659 38.460 -0.171 0.000 1.284 482 Y HN 0.535 nan 8.280 nan 0.000 0.466 483 L N 3.016 123.961 121.223 -0.463 0.000 2.305 483 L HA 0.503 4.836 4.340 -0.011 0.000 0.281 483 L C -0.201 176.433 176.870 -0.393 0.000 1.085 483 L CA -0.185 54.286 54.840 -0.615 0.000 0.813 483 L CB 1.095 42.553 42.059 -1.002 0.000 1.157 483 L HN 0.843 nan 8.230 nan 0.000 0.436 484 S N 4.439 120.053 115.700 -0.143 0.000 2.530 484 S HA 0.571 5.035 4.470 -0.011 0.000 0.322 484 S C -1.069 173.765 174.600 0.391 0.000 1.085 484 S CA -0.542 57.751 58.200 0.155 0.000 1.096 484 S CB 1.420 64.686 63.200 0.110 0.000 0.988 484 S HN 0.505 nan 8.310 nan 0.000 0.466 485 V N 6.924 127.061 119.914 0.371 0.000 2.709 485 V HA 0.685 4.799 4.120 -0.011 0.000 0.308 485 V C -0.863 175.304 176.094 0.123 0.000 1.062 485 V CA -0.918 61.542 62.300 0.266 0.000 0.901 485 V CB 1.825 33.797 31.823 0.247 0.000 1.003 485 V HN 0.917 nan 8.190 nan 0.000 0.425 486 I N 6.992 127.425 120.570 -0.229 0.000 2.404 486 I HA 0.702 4.866 4.170 -0.011 0.000 0.293 486 I C -0.710 175.378 176.117 -0.047 0.000 0.992 486 I CA -0.536 60.666 61.300 -0.164 0.000 1.149 486 I CB 0.814 38.532 38.000 -0.470 0.000 1.315 486 I HN 0.628 nan 8.210 nan 0.000 0.446 487 R N 6.092 126.612 120.500 0.034 0.000 2.673 487 R HA 0.374 4.708 4.340 -0.011 0.000 0.281 487 R C -1.368 174.689 176.300 -0.405 0.000 0.991 487 R CA -0.993 55.035 56.100 -0.121 0.000 0.896 487 R CB 2.415 32.676 30.300 -0.063 0.000 1.201 487 R HN 0.579 nan 8.270 nan 0.000 0.457 488 K N 2.998 122.918 120.400 -0.802 0.000 2.211 488 K HA 0.411 4.724 4.320 -0.011 0.000 0.275 488 K C -0.576 175.660 176.600 -0.606 0.000 1.024 488 K CA -0.400 55.133 56.287 -1.256 0.000 0.887 488 K CB 0.690 32.239 32.500 -1.584 0.000 1.084 488 K HN 0.472 nan 8.250 nan 0.000 0.463 489 I N 7.838 128.120 120.570 -0.481 0.000 2.371 489 I HA 0.257 4.421 4.170 -0.011 0.000 0.282 489 I C -1.958 174.023 176.117 -0.227 0.000 1.031 489 I CA -2.347 58.795 61.300 -0.263 0.000 1.180 489 I CB 1.279 39.181 38.000 -0.163 0.000 1.336 489 I HN 0.510 nan 8.210 nan 0.000 0.467 490 P HA 0.173 nan 4.420 nan 0.000 0.272 490 P C -0.201 177.046 177.300 -0.089 0.000 1.230 490 P CA -0.277 62.741 63.100 -0.136 0.000 0.788 490 P CB 0.931 32.565 31.700 -0.110 0.000 0.949 491 A N 1.980 124.763 122.820 -0.060 0.000 2.310 491 A HA 0.131 4.444 4.320 -0.011 0.000 0.260 491 A C 1.675 179.236 177.584 -0.039 0.000 1.112 491 A CA -0.444 51.568 52.037 -0.041 0.000 0.804 491 A CB -0.640 18.346 19.000 -0.024 0.000 1.081 491 A HN 0.682 nan 8.150 nan 0.000 0.499 492 L N -0.558 120.646 121.223 -0.032 0.000 2.079 492 L HA -0.078 4.255 4.340 -0.011 0.000 0.210 492 L C 0.544 177.399 176.870 -0.025 0.000 1.081 492 L CA 1.852 56.675 54.840 -0.029 0.000 0.752 492 L CB -0.102 41.941 42.059 -0.026 0.000 0.896 492 L HN 0.859 nan 8.230 nan 0.000 0.433 493 T N -2.865 111.676 114.554 -0.022 0.000 2.883 493 T HA 0.174 4.517 4.350 -0.011 0.000 0.296 493 T C 0.384 175.074 174.700 -0.017 0.000 1.117 493 T CA -0.795 61.294 62.100 -0.019 0.000 1.006 493 T CB 1.636 70.495 68.868 -0.016 0.000 1.191 493 T HN -0.095 nan 8.240 nan 0.000 0.508 494 E N 1.698 121.889 120.200 -0.015 0.000 2.265 494 E HA -0.133 4.210 4.350 -0.011 0.000 0.196 494 E C 1.650 178.242 176.600 -0.014 0.000 0.996 494 E CA 0.827 57.219 56.400 -0.013 0.000 0.832 494 E CB -0.080 29.613 29.700 -0.013 0.000 0.756 494 E HN 0.596 nan 8.360 nan 0.000 0.491 495 N N 0.907 119.598 118.700 -0.015 0.000 2.461 495 N HA -0.088 4.645 4.740 -0.011 0.000 0.188 495 N C -0.221 175.282 175.510 -0.011 0.000 1.134 495 N CA 0.312 53.352 53.050 -0.016 0.000 0.878 495 N CB 0.107 38.585 38.487 -0.016 0.000 0.972 495 N HN -0.046 nan 8.380 nan 0.000 0.456 496 D N 0.490 120.886 120.400 -0.007 0.000 2.350 496 D HA 0.337 4.970 4.640 -0.011 0.000 0.245 496 D C -1.437 174.870 176.300 0.012 0.000 1.036 496 D CA -2.073 51.927 54.000 0.001 0.000 0.848 496 D CB 2.488 43.286 40.800 -0.004 0.000 1.307 496 D HN -0.162 nan 8.370 nan 0.000 0.469 497 P HA -0.039 nan 4.420 nan 0.000 0.214 497 P C -0.058 177.276 177.300 0.057 0.000 1.162 497 P CA 0.593 63.732 63.100 0.065 0.000 0.874 497 P CB 0.178 31.932 31.700 0.090 0.000 0.784 498 E N -1.111 119.111 120.200 0.037 0.000 6.948 498 E HA -0.186 4.157 4.350 -0.011 0.000 0.167 498 E C 0.213 176.829 176.600 0.027 0.000 1.490 498 E CA 1.361 57.770 56.400 0.014 0.000 2.589 498 E CB -1.556 28.127 29.700 -0.028 0.000 1.795 498 E HN 0.370 nan 8.360 nan 0.000 0.425 499 T N -1.358 113.172 114.554 -0.039 0.000 2.895 499 T HA 0.622 4.965 4.350 -0.011 0.000 0.283 499 T C -1.131 173.504 174.700 -0.109 0.000 1.014 499 T CA -0.498 61.605 62.100 0.006 0.000 1.037 499 T CB 0.398 69.280 68.868 0.024 0.000 1.006 499 T HN 0.319 nan 8.240 nan 0.000 0.468 500 W N 3.441 124.749 121.300 0.014 0.000 2.520 500 W HA 0.749 5.403 4.660 -0.011 0.000 0.323 500 W C -0.251 176.291 176.519 0.038 0.000 1.062 500 W CA -0.837 56.515 57.345 0.011 0.000 1.215 500 W CB 1.388 30.865 29.460 0.028 0.000 1.340 500 W HN 0.659 nan 8.180 nan 0.000 0.516 501 I N 3.008 123.725 120.570 0.245 0.000 2.686 501 I HA 0.577 4.740 4.170 -0.011 0.000 0.295 501 I C -1.471 174.789 176.117 0.238 0.000 1.114 501 I CA -1.018 60.395 61.300 0.188 0.000 1.038 501 I CB 1.609 39.665 38.000 0.094 0.000 1.238 501 I HN 0.042 nan 8.210 nan 0.000 0.420 502 V N 6.335 126.412 119.914 0.271 0.000 2.448 502 V HA 0.397 4.511 4.120 -0.011 0.000 0.295 502 V C -0.649 175.625 176.094 0.300 0.000 1.025 502 V CA -0.494 62.024 62.300 0.363 0.000 0.859 502 V CB 1.351 33.555 31.823 0.634 0.000 0.988 502 V HN 0.773 nan 8.190 nan 0.000 0.431 503 C N 4.414 123.897 119.300 0.305 0.000 2.298 503 C HA 0.480 4.933 4.460 -0.011 0.000 0.323 503 C C 0.394 175.604 174.990 0.366 0.000 1.284 503 C CA -0.912 58.296 59.018 0.316 0.000 1.577 503 C CB -0.028 27.968 27.740 0.425 0.000 2.249 503 C HN 0.901 nan 8.230 nan 0.000 0.497 504 N N 2.604 121.480 118.700 0.293 0.000 2.476 504 N HA 0.677 5.411 4.740 -0.011 0.000 0.257 504 N C -1.123 174.506 175.510 0.198 0.000 0.970 504 N CA -0.330 52.826 53.050 0.176 0.000 0.938 504 N CB 0.979 39.442 38.487 -0.040 0.000 1.144 504 N HN 0.694 nan 8.380 nan 0.000 0.500 505 F N -0.892 119.154 119.950 0.160 0.000 2.578 505 F HA 0.557 5.079 4.527 -0.007 0.000 0.311 505 F C -0.095 175.783 175.800 0.130 0.000 1.094 505 F CA -1.212 56.858 58.000 0.117 0.000 0.923 505 F CB 0.852 39.926 39.000 0.123 0.000 1.230 505 F HN 0.070 nan 8.300 nan 0.000 0.450 506 S N 1.925 117.775 115.700 0.250 0.000 2.552 506 S HA 0.490 4.953 4.470 -0.011 0.000 0.289 506 S C -0.056 174.651 174.600 0.178 0.000 1.304 506 S CA -0.251 58.054 58.200 0.175 0.000 1.063 506 S CB 0.786 64.080 63.200 0.157 0.000 0.848 506 S HN 0.907 nan 8.310 nan 0.000 0.499 507 V N 0.253 120.210 119.914 0.073 0.000 3.130 507 V HA 0.658 4.771 4.120 -0.011 0.000 0.310 507 V C -1.047 175.136 176.094 0.149 0.000 1.158 507 V CA -1.276 61.078 62.300 0.090 0.000 1.029 507 V CB 1.999 33.677 31.823 -0.241 0.000 1.057 507 V HN 0.573 nan 8.190 nan 0.000 0.436 508 D N 1.782 122.326 120.400 0.241 0.000 2.210 508 D HA 0.514 5.147 4.640 -0.011 0.000 0.249 508 D C -0.747 175.721 176.300 0.281 0.000 1.062 508 D CA 0.352 54.487 54.000 0.225 0.000 0.891 508 D CB 0.841 41.755 40.800 0.191 0.000 1.186 508 D HN 0.826 nan 8.370 nan 0.000 0.432 509 H N 1.393 120.539 119.070 0.126 0.000 3.042 509 H HA 0.084 4.633 4.556 -0.012 0.000 0.345 509 H C -0.194 175.177 175.328 0.071 0.000 1.052 509 H CA -0.398 55.717 56.048 0.110 0.000 1.311 509 H CB 1.557 31.366 29.762 0.078 0.000 1.810 509 H HN 0.176 nan 8.280 nan 0.000 0.505 510 D N 2.143 122.564 120.400 0.035 0.000 2.221 510 D HA -0.101 4.532 4.640 -0.011 0.000 0.204 510 D C 1.341 177.744 176.300 0.172 0.000 0.982 510 D CA 1.137 55.185 54.000 0.080 0.000 0.857 510 D CB 0.335 41.129 40.800 -0.010 0.000 0.934 510 D HN 0.348 nan 8.370 nan 0.000 0.475 511 S N -0.494 115.441 115.700 0.392 0.000 2.527 511 S HA 0.160 4.624 4.470 -0.011 0.000 0.222 511 S C 1.111 175.742 174.600 0.051 0.000 0.985 511 S CA 0.303 58.618 58.200 0.191 0.000 0.921 511 S CB 0.480 63.779 63.200 0.164 0.000 0.772 511 S HN 0.288 nan 8.310 nan 0.000 0.529 512 A N 2.725 125.595 122.820 0.082 0.000 3.258 512 A HA 0.488 4.802 4.320 -0.011 0.000 0.318 512 A C -2.582 175.033 177.584 0.053 0.000 0.990 512 A CA -1.362 50.661 52.037 -0.023 0.000 0.885 512 A CB 0.308 19.276 19.000 -0.053 0.000 1.090 512 A HN 0.160 nan 8.150 nan 0.000 0.479 513 P HA 0.274 nan 4.420 nan 0.000 0.275 513 P C 0.129 177.467 177.300 0.064 0.000 1.266 513 P CA -0.319 62.817 63.100 0.059 0.000 0.793 513 P CB 0.702 32.426 31.700 0.041 0.000 1.074 514 L N 1.132 122.398 121.223 0.072 0.000 2.506 514 L HA 0.001 4.334 4.340 -0.011 0.000 0.281 514 L C 1.138 178.044 176.870 0.060 0.000 1.228 514 L CA 0.445 55.331 54.840 0.076 0.000 0.850 514 L CB -0.634 41.465 42.059 0.066 0.000 1.110 514 L HN 0.604 nan 8.230 nan 0.000 0.496 515 N N -0.030 118.712 118.700 0.069 0.000 2.469 515 N HA 0.260 4.993 4.740 -0.011 0.000 0.286 515 N C -0.068 175.475 175.510 0.055 0.000 1.275 515 N CA -0.953 52.129 53.050 0.054 0.000 0.790 515 N CB 0.586 39.104 38.487 0.052 0.000 1.446 515 N HN 0.476 nan 8.380 nan 0.000 0.501 516 N N -0.332 118.394 118.700 0.044 0.000 2.398 516 N HA 0.049 4.782 4.740 -0.011 0.000 0.188 516 N C 0.391 175.928 175.510 0.044 0.000 1.122 516 N CA 0.279 53.353 53.050 0.041 0.000 0.866 516 N CB 0.032 38.537 38.487 0.030 0.000 0.970 516 N HN 0.568 nan 8.380 nan 0.000 0.462 517 R N -0.920 119.612 120.500 0.053 0.000 2.206 517 R HA 0.310 4.643 4.340 -0.011 0.000 0.198 517 R C -0.209 176.130 176.300 0.066 0.000 0.986 517 R CA 0.280 56.413 56.100 0.056 0.000 1.029 517 R CB 0.356 30.691 30.300 0.058 0.000 0.966 517 R HN 0.140 nan 8.270 nan 0.000 0.487 518 C N 0.481 119.828 119.300 0.078 0.000 2.712 518 C HA 0.461 4.914 4.460 -0.011 0.000 0.308 518 C C 0.047 175.083 174.990 0.077 0.000 1.201 518 C CA -1.021 58.047 59.018 0.082 0.000 1.554 518 C CB 2.199 30.004 27.740 0.109 0.000 2.117 518 C HN 0.006 nan 8.230 nan 0.000 0.480 519 V N 2.974 122.928 119.914 0.067 0.000 2.488 519 V HA 0.294 4.408 4.120 -0.011 0.000 0.277 519 V C 0.413 176.546 176.094 0.065 0.000 1.046 519 V CA -0.086 62.252 62.300 0.062 0.000 0.986 519 V CB 0.778 32.633 31.823 0.053 0.000 0.989 519 V HN 0.760 nan 8.190 nan 0.000 0.475 520 R N 4.796 125.339 120.500 0.072 0.000 2.248 520 R HA 0.497 4.830 4.340 -0.011 0.000 0.337 520 R C 0.138 176.472 176.300 0.057 0.000 1.085 520 R CA 0.218 56.364 56.100 0.078 0.000 0.934 520 R CB 0.053 30.409 30.300 0.094 0.000 1.034 520 R HN 0.856 nan 8.270 nan 0.000 0.465 521 A N 4.328 127.173 122.820 0.042 0.000 2.332 521 A HA 0.464 4.777 4.320 -0.011 0.000 0.258 521 A C -0.534 177.073 177.584 0.037 0.000 1.087 521 A CA -0.355 51.695 52.037 0.022 0.000 0.802 521 A CB 0.477 19.467 19.000 -0.015 0.000 1.042 521 A HN 0.607 nan 8.150 nan 0.000 0.489 522 K N 0.959 121.378 120.400 0.032 0.000 2.324 522 K HA 0.578 4.892 4.320 -0.011 0.000 0.253 522 K C -0.844 175.777 176.600 0.035 0.000 0.932 522 K CA -0.150 56.168 56.287 0.051 0.000 0.799 522 K CB 1.756 34.295 32.500 0.064 0.000 1.154 522 K HN 0.760 nan 8.250 nan 0.000 0.425 523 I N -0.841 119.757 120.570 0.045 0.000 2.785 523 I HA 0.565 4.728 4.170 -0.011 0.000 0.302 523 I C -0.853 175.318 176.117 0.091 0.000 1.069 523 I CA -0.741 60.574 61.300 0.025 0.000 1.045 523 I CB 2.448 40.409 38.000 -0.065 0.000 1.236 523 I HN 0.265 nan 8.210 nan 0.000 0.429 524 N N 4.248 123.002 118.700 0.091 0.000 2.577 524 N HA 0.516 5.249 4.740 -0.011 0.000 0.275 524 N C -1.961 173.621 175.510 0.121 0.000 1.091 524 N CA -0.205 52.947 53.050 0.170 0.000 0.843 524 N CB 2.052 40.637 38.487 0.164 0.000 1.295 524 N HN 0.587 nan 8.380 nan 0.000 0.530 525 V N 1.290 121.252 119.914 0.081 0.000 2.735 525 V HA 0.962 5.075 4.120 -0.011 0.000 0.310 525 V C -0.405 175.604 176.094 -0.140 0.000 1.061 525 V CA -0.788 61.469 62.300 -0.071 0.000 0.913 525 V CB 1.602 33.398 31.823 -0.044 0.000 1.005 525 V HN 0.769 nan 8.190 nan 0.000 0.428 526 A N 4.511 127.113 122.820 -0.363 0.000 2.486 526 A HA 0.924 5.237 4.320 -0.011 0.000 0.300 526 A C -1.097 176.336 177.584 -0.253 0.000 1.048 526 A CA -0.614 51.203 52.037 -0.365 0.000 0.696 526 A CB 1.843 20.295 19.000 -0.914 0.000 1.278 526 A HN 0.970 nan 8.150 nan 0.000 0.405 527 M N 3.028 122.583 119.600 -0.076 0.000 2.181 527 M HA 0.721 5.194 4.480 -0.011 0.000 0.323 527 M C -1.888 174.426 176.300 0.024 0.000 1.004 527 M CA -0.128 55.134 55.300 -0.062 0.000 0.941 527 M CB 0.527 32.931 32.600 -0.327 0.000 1.579 527 M HN 0.499 nan 8.290 nan 0.000 0.427 528 I N 4.781 125.373 120.570 0.038 0.000 2.418 528 I HA 0.486 4.649 4.170 -0.011 0.000 0.287 528 I C -1.197 174.975 176.117 0.091 0.000 1.008 528 I CA -0.651 60.690 61.300 0.068 0.000 1.104 528 I CB 1.645 39.670 38.000 0.042 0.000 1.264 528 I HN 0.666 nan 8.210 nan 0.000 0.438 529 C N 4.946 124.327 119.300 0.134 0.000 2.396 529 C HA 0.517 4.970 4.460 -0.011 0.000 0.321 529 C C -0.195 174.886 174.990 0.151 0.000 1.233 529 C CA -0.613 58.489 59.018 0.140 0.000 1.440 529 C CB 1.389 29.232 27.740 0.171 0.000 2.110 529 C HN 0.691 nan 8.230 nan 0.000 0.473 530 Q N 1.093 120.958 119.800 0.109 0.000 2.365 530 Q HA 0.599 4.933 4.340 -0.011 0.000 0.269 530 Q C -0.790 175.267 176.000 0.096 0.000 1.061 530 Q CA -0.228 55.637 55.803 0.105 0.000 0.816 530 Q CB 2.439 31.218 28.738 0.068 0.000 1.325 530 Q HN 0.705 nan 8.270 nan 0.000 0.446 531 T N 2.658 117.281 114.554 0.116 0.000 2.779 531 T HA 0.520 4.864 4.350 -0.011 0.000 0.280 531 T C -0.563 174.194 174.700 0.094 0.000 0.987 531 T CA -0.575 61.590 62.100 0.110 0.000 0.966 531 T CB 0.462 69.427 68.868 0.162 0.000 0.933 531 T HN 0.308 nan 8.240 nan 0.000 0.442 532 L N 3.332 124.598 121.223 0.071 0.000 2.305 532 L HA 0.657 4.990 4.340 -0.011 0.000 0.284 532 L C -0.643 176.267 176.870 0.066 0.000 1.013 532 L CA -1.095 53.780 54.840 0.058 0.000 0.819 532 L CB 1.529 43.610 42.059 0.037 0.000 1.227 532 L HN 0.326 nan 8.230 nan 0.000 0.417 533 V N 2.215 122.170 119.914 0.070 0.000 2.409 533 V HA 0.492 4.605 4.120 -0.011 0.000 0.291 533 V C 0.215 176.334 176.094 0.042 0.000 1.020 533 V CA -0.336 62.010 62.300 0.076 0.000 0.848 533 V CB 1.660 33.541 31.823 0.097 0.000 0.990 533 V HN 0.935 nan 8.190 nan 0.000 0.430 539 N N -1.119 117.580 118.700 -0.001 0.000 2.238 539 N HA 0.128 4.862 4.740 -0.011 0.000 0.222 539 N C 0.603 176.114 175.510 0.001 0.000 1.133 539 N CA -0.294 52.755 53.050 -0.002 0.000 0.854 539 N CB 0.409 38.895 38.487 -0.002 0.000 1.041 539 N HN 0.725 nan 8.380 nan 0.000 0.510 540 Q N 0.592 120.394 119.800 0.004 0.000 2.312 540 Q HA 0.154 4.487 4.340 -0.011 0.000 0.236 540 Q C -0.415 175.594 176.000 0.014 0.000 0.965 540 Q CA -0.730 55.078 55.803 0.008 0.000 0.894 540 Q CB 1.080 29.823 28.738 0.008 0.000 1.225 540 Q HN 0.218 nan 8.270 nan 0.000 0.478 541 E N 1.556 121.768 120.200 0.020 0.000 2.442 541 E HA -0.006 4.337 4.350 -0.011 0.000 0.262 541 E C -0.635 175.992 176.600 0.045 0.000 1.004 541 E CA -0.214 56.206 56.400 0.034 0.000 0.928 541 E CB 0.472 30.192 29.700 0.034 0.000 0.937 541 E HN 0.517 nan 8.360 nan 0.000 0.446 542 I N 3.380 123.994 120.570 0.074 0.000 2.618 542 I HA -0.050 4.113 4.170 -0.011 0.000 0.284 542 I C 0.675 176.849 176.117 0.095 0.000 1.146 542 I CA 0.332 61.695 61.300 0.104 0.000 1.425 542 I CB 0.917 39.034 38.000 0.194 0.000 1.383 542 I HN 0.342 nan 8.210 nan 0.000 0.562 543 S N 5.550 121.287 115.700 0.061 0.000 2.608 543 S HA 0.345 4.808 4.470 -0.011 0.000 0.291 543 S C 1.158 175.769 174.600 0.019 0.000 1.146 543 S CA -0.735 57.482 58.200 0.029 0.000 1.043 543 S CB 1.263 64.471 63.200 0.013 0.000 1.037 543 S HN 0.611 nan 8.310 nan 0.000 0.520 544 R N 1.406 121.896 120.500 -0.018 0.000 2.193 544 R HA -0.075 4.258 4.340 -0.011 0.000 0.229 544 R C 0.779 177.058 176.300 -0.035 0.000 1.110 544 R CA 1.470 57.542 56.100 -0.046 0.000 0.988 544 R CB -0.290 29.961 30.300 -0.082 0.000 0.871 544 R HN 0.647 nan 8.270 nan 0.000 0.458 545 D N 0.435 120.821 120.400 -0.023 0.000 2.221 545 D HA -0.135 4.498 4.640 -0.011 0.000 0.204 545 D C 0.543 176.838 176.300 -0.007 0.000 0.982 545 D CA 1.255 55.244 54.000 -0.019 0.000 0.857 545 D CB -0.199 40.593 40.800 -0.014 0.000 0.934 545 D HN 0.330 nan 8.370 nan 0.000 0.475 546 N N -0.336 118.369 118.700 0.008 0.000 2.238 546 N HA 0.179 4.912 4.740 -0.011 0.000 0.222 546 N C -0.088 175.443 175.510 0.035 0.000 1.133 546 N CA -0.136 52.926 53.050 0.021 0.000 0.854 546 N CB 0.604 39.109 38.487 0.030 0.000 1.041 546 N HN 0.283 nan 8.380 nan 0.000 0.510 547 I N -2.144 118.440 120.570 0.022 0.000 2.530 547 I HA 0.630 4.794 4.170 -0.011 0.000 0.297 547 I C -1.275 174.838 176.117 -0.006 0.000 1.011 547 I CA -1.296 60.021 61.300 0.028 0.000 1.107 547 I CB 1.699 39.721 38.000 0.035 0.000 1.285 547 I HN -0.241 nan 8.210 nan 0.000 0.436 548 L N 6.710 127.935 121.223 0.003 0.000 2.438 548 L HA 0.555 4.888 4.340 -0.011 0.000 0.270 548 L C -1.264 175.602 176.870 -0.008 0.000 0.972 548 L CA -0.198 54.633 54.840 -0.016 0.000 0.831 548 L CB 1.674 43.729 42.059 -0.006 0.000 1.273 548 L HN 0.962 nan 8.230 nan 0.000 0.405 549 C N 5.547 124.825 119.300 -0.037 0.000 2.255 549 C HA 0.579 5.033 4.460 -0.011 0.000 0.326 549 C C -0.297 174.684 174.990 -0.016 0.000 1.258 549 C CA -0.774 58.232 59.018 -0.020 0.000 1.676 549 C CB -0.150 27.560 27.740 -0.050 0.000 2.314 549 C HN 0.708 nan 8.230 nan 0.000 0.509 550 K N 6.896 127.308 120.400 0.021 0.000 2.262 550 K HA 0.479 4.792 4.320 -0.011 0.000 0.282 550 K C -0.518 176.111 176.600 0.049 0.000 1.066 550 K CA 0.123 56.431 56.287 0.034 0.000 0.901 550 K CB 1.040 33.563 32.500 0.039 0.000 1.089 550 K HN 0.700 nan 8.250 nan 0.000 0.476 551 I N 1.910 122.515 120.570 0.060 0.000 2.404 551 I HA 0.207 4.371 4.170 -0.011 0.000 0.293 551 I C 0.068 176.242 176.117 0.096 0.000 0.992 551 I CA -0.568 60.778 61.300 0.076 0.000 1.149 551 I CB 1.990 40.032 38.000 0.070 0.000 1.315 551 I HN 0.301 nan 8.210 nan 0.000 0.446 552 T N 5.263 119.869 114.554 0.087 0.000 2.792 552 T HA 0.361 4.704 4.350 -0.011 0.000 0.280 552 T C -1.194 173.577 174.700 0.119 0.000 0.990 552 T CA -0.400 61.754 62.100 0.088 0.000 0.960 552 T CB 0.814 69.706 68.868 0.039 0.000 0.939 552 T HN 0.344 nan 8.240 nan 0.000 0.439 553 Y N 4.390 124.699 120.300 0.016 0.000 2.350 553 Y HA 0.611 5.156 4.550 -0.009 0.000 0.338 553 Y C -0.695 175.226 175.900 0.035 0.000 0.961 553 Y CA -0.963 57.145 58.100 0.013 0.000 1.100 553 Y CB 0.990 39.486 38.460 0.059 0.000 1.179 553 Y HN 0.508 nan 8.280 nan 0.000 0.454 554 V N 2.522 122.129 119.914 -0.511 0.000 2.680 554 V HA 1.021 5.134 4.120 -0.011 0.000 0.309 554 V C -0.890 174.890 176.094 -0.522 0.000 1.052 554 V CA -0.724 61.378 62.300 -0.330 0.000 0.908 554 V CB 1.240 33.029 31.823 -0.058 0.000 1.001 554 V HN 1.100 nan 8.190 nan 0.000 0.431 555 A N 3.145 125.799 122.820 -0.277 0.000 2.375 555 A HA 0.841 5.154 4.320 -0.011 0.000 0.295 555 A C -0.878 176.682 177.584 -0.039 0.000 1.066 555 A CA -0.586 51.352 52.037 -0.164 0.000 0.722 555 A CB 1.002 19.962 19.000 -0.066 0.000 1.206 555 A HN 0.922 nan 8.150 nan 0.000 0.435 556 N N 0.876 119.581 118.700 0.008 0.000 2.518 556 N HA 0.525 5.258 4.740 -0.011 0.000 0.254 556 N C -1.192 174.331 175.510 0.021 0.000 0.979 556 N CA -0.222 52.841 53.050 0.021 0.000 0.930 556 N CB 2.022 40.531 38.487 0.037 0.000 1.152 556 N HN 0.318 nan 8.380 nan 0.000 0.505 557 V N 2.174 122.097 119.914 0.015 0.000 2.448 557 V HA 0.400 4.513 4.120 -0.011 0.000 0.295 557 V C -0.298 175.792 176.094 -0.005 0.000 1.025 557 V CA -0.927 61.377 62.300 0.008 0.000 0.859 557 V CB 1.559 33.391 31.823 0.016 0.000 0.988 557 V HN 0.607 nan 8.190 nan 0.000 0.431 558 N N 6.552 125.250 118.700 -0.003 0.000 2.457 558 N HA 0.347 5.080 4.740 -0.011 0.000 0.250 558 N C -2.031 173.472 175.510 -0.011 0.000 0.982 558 N CA -1.965 51.082 53.050 -0.005 0.000 0.941 558 N CB 2.344 40.837 38.487 0.010 0.000 1.120 558 N HN 0.252 nan 8.380 nan 0.000 0.505 559 P HA 0.084 nan 4.420 nan 0.000 0.231 559 P C 0.563 177.859 177.300 -0.006 0.000 1.158 559 P CA 0.790 63.870 63.100 -0.033 0.000 0.763 559 P CB 0.102 31.765 31.700 -0.062 0.000 0.805 560 G N -2.284 106.522 108.800 0.010 0.000 2.179 560 G HA2 -0.030 3.923 3.960 -0.011 0.000 0.260 560 G HA3 -0.030 3.923 3.960 -0.011 0.000 0.260 560 G C 0.459 175.386 174.900 0.045 0.000 0.977 560 G CA -0.220 44.899 45.100 0.031 0.000 0.641 560 G HN 0.789 nan 8.290 nan 0.000 0.533 561 G N -2.345 106.483 108.800 0.047 0.000 2.320 561 G HA2 0.462 4.416 3.960 -0.011 0.000 0.296 561 G HA3 0.462 4.416 3.960 -0.011 0.000 0.296 561 G C -0.831 174.136 174.900 0.112 0.000 1.306 561 G CA 0.038 45.193 45.100 0.090 0.000 0.836 561 G HN 1.170 nan 8.290 nan 0.000 0.517 562 W N 0.982 122.270 121.300 -0.020 0.000 2.170 562 W HA 0.546 5.199 4.660 -0.012 0.000 0.342 562 W C 0.287 176.784 176.519 -0.038 0.000 1.294 562 W CA 1.353 58.681 57.345 -0.029 0.000 1.246 562 W CB 0.793 30.234 29.460 -0.032 0.000 1.156 562 W HN 0.996 nan 8.180 nan 0.000 0.572 563 A N 6.289 128.580 122.820 -0.883 0.000 2.572 563 A HA 0.629 4.942 4.320 -0.011 0.000 0.295 563 A C -2.776 173.821 177.584 -1.646 0.000 1.072 563 A CA -1.645 49.818 52.037 -0.956 0.000 0.691 563 A CB 1.264 19.994 19.000 -0.449 0.000 1.291 563 A HN 0.402 nan 8.150 nan 0.000 0.404 564 P HA 0.317 nan 4.420 nan 0.000 0.270 564 P C 0.845 177.871 177.300 -0.456 0.000 1.242 564 P CA 0.497 63.133 63.100 -0.774 0.000 0.768 564 P CB 1.149 32.653 31.700 -0.327 0.000 0.820 565 A N 4.006 126.605 122.820 -0.368 0.000 1.908 565 A HA -0.213 4.101 4.320 -0.011 0.000 0.218 565 A C 2.206 179.704 177.584 -0.143 0.000 1.181 565 A CA 2.386 54.282 52.037 -0.234 0.000 0.627 565 A CB -1.501 17.403 19.000 -0.160 0.000 0.818 565 A HN 0.561 nan 8.150 nan 0.000 0.445 566 S N -0.536 115.104 115.700 -0.101 0.000 2.383 566 S HA -0.095 4.369 4.470 -0.011 0.000 0.227 566 S C 1.752 176.321 174.600 -0.050 0.000 1.026 566 S CA 1.331 59.498 58.200 -0.056 0.000 0.981 566 S CB -0.874 62.310 63.200 -0.026 0.000 0.818 566 S HN 0.256 nan 8.310 nan 0.000 0.472 567 V N 2.279 122.150 119.914 -0.071 0.000 2.295 567 V HA -0.099 4.014 4.120 -0.011 0.000 0.246 567 V C 2.497 178.555 176.094 -0.061 0.000 1.049 567 V CA 1.854 64.123 62.300 -0.052 0.000 1.024 567 V CB -0.928 30.855 31.823 -0.067 0.000 0.648 567 V HN 0.536 nan 8.190 nan 0.000 0.447 568 L N -0.179 120.979 121.223 -0.108 0.000 2.012 568 L HA -0.234 4.099 4.340 -0.011 0.000 0.210 568 L C 2.824 179.668 176.870 -0.043 0.000 1.073 568 L CA 1.837 56.621 54.840 -0.093 0.000 0.748 568 L CB -0.255 41.718 42.059 -0.144 0.000 0.891 568 L HN 0.202 nan 8.230 nan 0.000 0.431 569 R N -0.482 119.992 120.500 -0.044 0.000 2.092 569 R HA -0.105 4.229 4.340 -0.011 0.000 0.231 569 R C 2.325 178.633 176.300 0.013 0.000 1.119 569 R CA 1.189 57.282 56.100 -0.012 0.000 0.970 569 R CB -0.458 29.826 30.300 -0.027 0.000 0.864 569 R HN 0.531 nan 8.270 nan 0.000 0.440 570 A N 0.534 123.357 122.820 0.005 0.000 1.898 570 A HA -0.096 4.218 4.320 -0.011 0.000 0.216 570 A C 2.306 179.907 177.584 0.028 0.000 1.181 570 A CA 1.208 53.256 52.037 0.018 0.000 0.620 570 A CB -0.471 18.539 19.000 0.016 0.000 0.819 570 A HN 0.105 nan 8.150 nan 0.000 0.442 571 V N -0.039 119.885 119.914 0.016 0.000 2.295 571 V HA -0.273 3.840 4.120 -0.011 0.000 0.246 571 V C 3.071 179.180 176.094 0.024 0.000 1.049 571 V CA 2.031 64.337 62.300 0.010 0.000 1.024 571 V CB -1.250 30.565 31.823 -0.012 0.000 0.648 571 V HN 0.615 nan 8.190 nan 0.000 0.447 572 A N -0.265 122.594 122.820 0.066 0.000 1.902 572 A HA -0.280 4.033 4.320 -0.011 0.000 0.217 572 A C 2.337 180.069 177.584 0.248 0.000 1.181 572 A CA 2.229 54.386 52.037 0.201 0.000 0.623 572 A CB -0.513 18.660 19.000 0.288 0.000 0.818 572 A HN 0.538 nan 8.150 nan 0.000 0.443 573 K N -0.754 119.732 120.400 0.144 0.000 2.147 573 K HA -0.114 4.199 4.320 -0.011 0.000 0.205 573 K C 2.283 178.943 176.600 0.100 0.000 1.049 573 K CA 1.315 57.671 56.287 0.116 0.000 0.936 573 K CB -0.131 32.407 32.500 0.064 0.000 0.722 573 K HN 0.437 nan 8.250 nan 0.000 0.446 574 R N 0.019 120.565 120.500 0.076 0.000 2.066 574 R HA -0.033 4.300 4.340 -0.011 0.000 0.224 574 R C 1.793 178.132 176.300 0.064 0.000 1.122 574 R CA 1.126 57.260 56.100 0.057 0.000 0.974 574 R CB 0.187 30.510 30.300 0.038 0.000 0.871 574 R HN 0.161 nan 8.270 nan 0.000 0.435 575 E N -0.512 119.712 120.200 0.040 0.000 2.170 575 E HA -0.121 4.222 4.350 -0.011 0.000 0.191 575 E C 1.808 178.425 176.600 0.027 0.000 0.981 575 E CA 0.915 57.309 56.400 -0.010 0.000 0.830 575 E CB -0.130 29.496 29.700 -0.123 0.000 0.775 575 E HN 0.417 nan 8.360 nan 0.000 0.470 576 Y N 0.834 121.216 120.300 0.137 0.000 2.163 576 Y HA -0.117 4.428 4.550 -0.009 0.000 0.288 576 Y C -0.454 175.543 175.900 0.161 0.000 1.136 576 Y CA 1.491 59.714 58.100 0.206 0.000 1.147 576 Y CB -1.347 37.228 38.460 0.190 0.000 0.987 576 Y HN 0.162 nan 8.280 nan 0.000 0.509 577 P HA -0.183 nan 4.420 nan 0.000 0.217 577 P C 1.206 178.541 177.300 0.059 0.000 1.150 577 P CA 1.748 64.900 63.100 0.085 0.000 0.832 577 P CB -0.056 31.672 31.700 0.046 0.000 0.787 578 K N -0.623 119.834 120.400 0.095 0.000 2.032 578 K HA -0.193 4.120 4.320 -0.011 0.000 0.209 578 K C 2.048 178.727 176.600 0.132 0.000 1.048 578 K CA 1.447 57.790 56.287 0.093 0.000 0.927 578 K CB -0.677 31.880 32.500 0.094 0.000 0.712 578 K HN 0.015 nan 8.250 nan 0.000 0.441 579 F N 1.554 121.539 119.950 0.058 0.000 2.102 579 F HA -0.182 4.338 4.527 -0.012 0.000 0.298 579 F C 1.547 177.403 175.800 0.093 0.000 1.105 579 F CA 1.110 59.168 58.000 0.097 0.000 1.239 579 F CB -0.531 38.499 39.000 0.050 0.000 0.991 579 F HN -0.048 nan 8.300 nan 0.000 0.474 580 L N 1.024 121.845 121.223 -0.671 0.000 2.046 580 L HA -0.163 4.170 4.340 -0.011 0.000 0.208 580 L C 2.447 179.158 176.870 -0.266 0.000 1.077 580 L CA 1.782 56.185 54.840 -0.727 0.000 0.747 580 L CB -1.255 40.592 42.059 -0.353 0.000 0.896 580 L HN 0.126 nan 8.230 nan 0.000 0.432 581 K N -0.821 119.511 120.400 -0.113 0.000 2.002 581 K HA -0.190 4.123 4.320 -0.011 0.000 0.209 581 K C 2.299 178.882 176.600 -0.029 0.000 1.048 581 K CA 1.452 57.725 56.287 -0.023 0.000 0.930 581 K CB -0.213 32.288 32.500 0.001 0.000 0.714 581 K HN 0.160 nan 8.250 nan 0.000 0.438 582 R N 0.389 120.896 120.500 0.013 0.000 2.073 582 R HA -0.161 4.172 4.340 -0.011 0.000 0.234 582 R C 2.279 178.627 176.300 0.079 0.000 1.134 582 R CA 1.549 57.699 56.100 0.084 0.000 0.952 582 R CB -0.371 30.034 30.300 0.174 0.000 0.850 582 R HN 0.159 nan 8.270 nan 0.000 0.433 583 F N 1.698 121.571 119.950 -0.128 0.000 2.102 583 F HA -0.205 4.315 4.527 -0.011 0.000 0.298 583 F C 2.332 177.985 175.800 -0.245 0.000 1.105 583 F CA 2.275 60.108 58.000 -0.277 0.000 1.239 583 F CB -0.767 37.854 39.000 -0.632 0.000 0.991 583 F HN 0.169 nan 8.300 nan 0.000 0.474 584 T N -2.678 111.584 114.554 -0.487 0.000 2.821 584 T HA -0.130 4.213 4.350 -0.011 0.000 0.267 584 T C 2.156 176.598 174.700 -0.430 0.000 1.046 584 T CA 1.450 63.215 62.100 -0.558 0.000 1.139 584 T CB -0.945 67.689 68.868 -0.390 0.000 0.871 584 T HN 0.258 nan 8.240 nan 0.000 0.454 585 S N 0.661 116.209 115.700 -0.253 0.000 2.382 585 S HA -0.022 4.442 4.470 -0.011 0.000 0.228 585 S C 1.572 176.064 174.600 -0.181 0.000 1.027 585 S CA 0.985 59.078 58.200 -0.177 0.000 0.991 585 S CB -0.646 62.508 63.200 -0.077 0.000 0.823 585 S HN 0.647 nan 8.310 nan 0.000 0.469 586 Y N 2.578 122.705 120.300 -0.288 0.000 2.145 586 Y HA -0.189 4.354 4.550 -0.011 0.000 0.286 586 Y C 2.179 177.811 175.900 -0.446 0.000 1.145 586 Y CA 1.263 59.208 58.100 -0.258 0.000 1.148 586 Y CB -0.595 37.790 38.460 -0.126 0.000 0.981 586 Y HN 0.035 nan 8.280 nan 0.000 0.507 587 V N 0.741 120.250 119.914 -0.675 0.000 2.343 587 V HA -0.356 3.757 4.120 -0.011 0.000 0.247 587 V C 2.244 177.925 176.094 -0.689 0.000 1.051 587 V CA 2.276 64.022 62.300 -0.924 0.000 1.036 587 V CB -0.875 30.426 31.823 -0.869 0.000 0.654 587 V HN 0.463 nan 8.190 nan 0.000 0.451 588 Q N -0.138 119.369 119.800 -0.489 0.000 2.061 588 Q HA -0.268 4.065 4.340 -0.011 0.000 0.204 588 Q C 2.339 178.143 176.000 -0.327 0.000 0.984 588 Q CA 2.084 57.675 55.803 -0.354 0.000 0.846 588 Q CB -0.234 28.344 28.738 -0.267 0.000 0.902 588 Q HN 0.709 nan 8.270 nan 0.000 0.421 589 E N 0.260 120.260 120.200 -0.334 0.000 2.077 589 E HA -0.159 4.185 4.350 -0.011 0.000 0.193 589 E C 1.913 178.321 176.600 -0.319 0.000 0.989 589 E CA 0.773 57.008 56.400 -0.275 0.000 0.800 589 E CB 0.144 29.702 29.700 -0.236 0.000 0.746 589 E HN 0.104 nan 8.360 nan 0.000 0.452 590 K N -0.023 120.078 120.400 -0.499 0.000 2.296 590 K HA -0.024 4.290 4.320 -0.011 0.000 0.200 590 K C 2.162 178.592 176.600 -0.283 0.000 1.048 590 K CA 1.314 57.347 56.287 -0.423 0.000 0.966 590 K CB -0.146 31.995 32.500 -0.598 0.000 0.754 590 K HN 0.279 nan 8.250 nan 0.000 0.466 591 T N -1.606 112.741 114.554 -0.346 0.000 3.051 591 T HA 0.261 4.604 4.350 -0.011 0.000 0.255 591 T C 1.005 175.599 174.700 -0.178 0.000 1.085 591 T CA 0.010 61.971 62.100 -0.232 0.000 1.109 591 T CB -0.025 68.677 68.868 -0.277 0.000 0.921 591 T HN 0.062 nan 8.240 nan 0.000 0.488 592 A N 1.039 123.749 122.820 -0.183 0.000 2.566 592 A HA 0.481 4.794 4.320 -0.011 0.000 0.245 592 A C 1.815 179.337 177.584 -0.102 0.000 1.056 592 A CA 0.451 52.406 52.037 -0.137 0.000 0.757 592 A CB -1.236 17.686 19.000 -0.130 0.000 0.979 592 A HN 1.475 nan 8.150 nan 0.000 0.508 593 G N 2.187 110.936 108.800 -0.085 0.000 2.320 593 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.242 593 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.242 593 G C 0.470 175.335 174.900 -0.059 0.000 1.033 593 G CA 0.742 45.804 45.100 -0.063 0.000 0.620 593 G HN 0.876 nan 8.290 nan 0.000 0.517 594 K N 1.596 121.953 120.400 -0.071 0.000 2.258 594 K HA 0.419 4.733 4.320 -0.011 0.000 0.264 594 K C -2.256 174.300 176.600 -0.073 0.000 1.007 594 K CA -1.454 54.796 56.287 -0.063 0.000 0.941 594 K CB 0.407 32.870 32.500 -0.061 0.000 0.966 594 K HN 0.077 nan 8.250 nan 0.000 0.480 595 P HA -0.030 nan 4.420 nan 0.000 0.265 595 P C -0.441 176.787 177.300 -0.120 0.000 1.187 595 P CA 0.276 63.340 63.100 -0.060 0.000 0.766 595 P CB 0.304 31.986 31.700 -0.030 0.000 0.820 596 I N 2.777 123.247 120.570 -0.167 0.000 2.471 596 I HA 0.037 4.200 4.170 -0.011 0.000 0.286 596 I C 0.593 176.462 176.117 -0.413 0.000 1.079 596 I CA -0.346 60.722 61.300 -0.386 0.000 1.398 596 I CB 0.225 37.842 38.000 -0.640 0.000 1.403 596 I HN 0.196 nan 8.210 nan 0.000 0.530 597 L N 8.823 129.807 121.223 -0.399 0.000 2.270 597 L HA 0.440 4.773 4.340 -0.011 0.000 0.286 597 L C -0.524 176.155 176.870 -0.318 0.000 1.059 597 L CA 0.230 54.886 54.840 -0.306 0.000 0.839 597 L CB -0.280 41.567 42.059 -0.355 0.000 1.221 597 L HN 0.247 nan 8.230 nan 0.000 0.431 598 F N 0.000 119.967 119.950 0.028 0.000 2.286 598 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 598 F CA 0.000 58.069 58.000 0.114 0.000 1.383 598 F CB 0.000 39.062 39.000 0.104 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574