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 3h3t_1_B 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 PPEGNQEISR 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 0.000 175.366 175.328 0.064 0.000 0.993 365 H CA 0.000 56.099 56.048 0.086 0.000 1.023 365 H CB 0.000 29.846 29.762 0.140 0.000 1.292 366 R N 0.142 120.789 120.500 0.245 0.000 2.241 366 R HA -0.019 3.339 4.340 -1.636 0.000 0.224 366 R C -0.303 175.965 176.300 -0.055 0.000 1.101 366 R CA 1.699 57.793 56.100 -0.011 0.000 0.995 366 R CB -0.309 29.874 30.300 -0.195 0.000 0.870 366 R HN 0.331 nan 8.270 nan 0.000 0.463 367 F N 0.370 120.625 119.950 0.510 0.000 2.664 367 F HA 0.283 3.834 4.527 -1.627 0.000 0.303 367 F C 2.273 178.258 175.800 0.308 0.000 1.092 367 F CA -0.142 58.109 58.000 0.419 0.000 1.305 367 F CB 0.415 39.694 39.000 0.466 0.000 1.054 367 F HN -0.067 nan 8.300 nan 0.000 0.565 368 V N -0.106 119.873 119.914 0.109 0.000 2.282 368 V HA -0.347 2.791 4.120 -1.636 0.000 0.249 368 V C 2.108 178.254 176.094 0.086 0.000 1.057 368 V CA 2.639 64.907 62.300 -0.054 0.000 1.032 368 V CB -0.616 nan 31.823 nan 0.000 0.645 368 V HN 0.297 nan 8.190 nan 0.000 0.447 369 Q N -0.726 119.125 119.800 0.084 0.000 2.079 369 Q HA -0.213 3.146 4.340 -1.636 0.000 0.200 369 Q C 2.434 178.487 176.000 0.088 0.000 0.974 369 Q CA 1.701 57.543 55.803 0.066 0.000 0.840 369 Q CB -0.133 28.631 28.738 0.042 0.000 0.898 369 Q HN 0.750 nan 8.270 nan 0.000 0.430 370 K N 0.843 121.336 120.400 0.155 0.000 2.032 370 K HA -0.142 3.196 4.320 -1.636 0.000 0.209 370 K C 1.825 178.441 176.600 0.027 0.000 1.048 370 K CA 1.291 57.642 56.287 0.106 0.000 0.927 370 K CB -0.572 32.097 32.500 0.281 0.000 0.712 370 K HN 0.024 nan 8.250 nan 0.000 0.441 371 V N 1.523 121.576 119.914 0.232 0.000 2.287 371 V HA -0.215 2.923 4.120 -1.636 0.000 0.248 371 V C 2.406 178.581 176.094 0.135 0.000 1.053 371 V CA 2.071 64.534 62.300 0.272 0.000 1.027 371 V CB -0.465 31.595 31.823 0.395 0.000 0.646 371 V HN 0.409 nan 8.190 nan 0.000 0.447 372 E N -0.300 119.957 120.200 0.096 0.000 2.110 372 E HA -0.253 3.116 4.350 -1.636 0.000 0.193 372 E C 2.260 178.880 176.600 0.033 0.000 0.988 372 E CA 1.373 57.806 56.400 0.055 0.000 0.804 372 E CB -0.084 29.636 29.700 0.033 0.000 0.745 372 E HN 0.732 nan 8.360 nan 0.000 0.458 373 E N -0.073 120.133 120.200 0.011 0.000 2.077 373 E HA -0.175 3.193 4.350 -1.636 0.000 0.193 373 E C 2.031 178.617 176.600 -0.023 0.000 0.989 373 E CA 0.943 57.336 56.400 -0.012 0.000 0.800 373 E CB 0.123 29.804 29.700 -0.031 0.000 0.746 373 E HN 0.099 nan 8.360 nan 0.000 0.452 374 M N 0.290 119.853 119.600 -0.061 0.000 2.099 374 M HA -0.119 3.380 4.480 -1.636 0.000 0.262 374 M C 2.461 178.867 176.300 0.176 0.000 1.067 374 M CA 0.859 56.151 55.300 -0.014 0.000 1.124 374 M CB -0.849 31.659 32.600 -0.154 0.000 1.353 374 M HN 0.095 nan 8.290 nan 0.000 0.410 375 V N 0.810 120.812 119.914 0.148 0.000 2.332 375 V HA -0.292 2.847 4.120 -1.636 0.000 0.248 375 V C 2.579 178.742 176.094 0.115 0.000 1.055 375 V CA 2.242 64.631 62.300 0.148 0.000 1.038 375 V CB -0.879 31.002 31.823 0.097 0.000 0.651 375 V HN 0.496 nan 8.190 nan 0.000 0.450 376 Q N 0.524 120.366 119.800 0.070 0.000 2.079 376 Q HA -0.162 3.196 4.340 -1.636 0.000 0.200 376 Q C 1.962 177.999 176.000 0.062 0.000 0.974 376 Q CA 1.999 57.829 55.803 0.044 0.000 0.840 376 Q CB -0.380 28.372 28.738 0.023 0.000 0.898 376 Q HN 0.605 nan 8.270 nan 0.000 0.430 377 N N -0.187 118.556 118.700 0.072 0.000 2.120 377 N HA -0.157 3.601 4.740 -1.636 0.000 0.188 377 N C 1.621 177.203 175.510 0.119 0.000 1.024 377 N CA 1.434 54.552 53.050 0.114 0.000 0.852 377 N CB -0.416 38.068 38.487 -0.005 0.000 1.003 377 N HN 0.440 nan 8.380 nan 0.000 0.424 378 H N 0.010 119.140 119.070 0.100 0.000 2.357 378 H HA 0.042 3.616 4.556 -1.637 0.000 0.301 378 H C 1.830 177.185 175.328 0.046 0.000 1.082 378 H CA 0.948 57.044 56.048 0.079 0.000 1.342 378 H CB 0.124 29.918 29.762 0.053 0.000 1.389 378 H HN 0.161 nan 8.280 nan 0.000 0.511 379 M N 0.065 119.746 119.600 0.136 0.000 2.213 379 M HA -0.098 3.400 4.480 -1.636 0.000 0.263 379 M C 2.157 178.440 176.300 -0.029 0.000 1.062 379 M CA 1.097 56.422 55.300 0.042 0.000 1.105 379 M CB -1.024 31.584 32.600 0.013 0.000 1.385 379 M HN 0.150 nan 8.290 nan 0.000 0.417 380 T N -0.806 113.705 114.554 -0.072 0.000 2.809 380 T HA -0.078 3.290 4.350 -1.636 0.000 0.260 380 T C 1.620 176.088 174.700 -0.387 0.000 1.039 380 T CA 1.247 63.178 62.100 -0.280 0.000 1.141 380 T CB -0.217 68.397 68.868 -0.424 0.000 0.869 380 T HN 0.314 nan 8.240 nan 0.000 0.437 381 Y N 0.649 120.928 120.300 -0.034 0.000 2.479 381 Y HA 0.258 3.823 4.550 -1.642 0.000 0.283 381 Y C 2.770 178.646 175.900 -0.040 0.000 1.109 381 Y CA 0.082 58.157 58.100 -0.042 0.000 1.239 381 Y CB 0.100 38.527 38.460 -0.054 0.000 1.108 381 Y HN 0.063 nan 8.280 nan 0.000 0.548 382 S N 0.073 115.851 115.700 0.131 0.000 2.522 382 S HA 0.030 3.519 4.470 -1.636 0.000 0.227 382 S C 1.512 176.111 174.600 -0.001 0.000 0.986 382 S CA 0.637 58.892 58.200 0.093 0.000 0.929 382 S CB -0.156 63.172 63.200 0.213 0.000 0.769 382 S HN 0.336 nan 8.310 nan 0.000 0.529 383 L N 0.984 122.197 121.223 -0.016 0.000 2.592 383 L HA 0.194 3.552 4.340 -1.636 0.000 0.227 383 L C 0.419 177.236 176.870 -0.089 0.000 1.127 383 L CA 0.166 54.977 54.840 -0.048 0.000 0.884 383 L CB -0.026 42.013 42.059 -0.035 0.000 1.065 383 L HN 0.230 nan 8.230 nan 0.000 0.457 384 Q N 0.595 120.332 119.800 -0.104 0.000 2.293 384 Q HA 0.067 3.425 4.340 -1.636 0.000 0.251 384 Q C -0.132 175.739 176.000 -0.214 0.000 0.930 384 Q CA -0.327 55.398 55.803 -0.130 0.000 0.893 384 Q CB 1.273 29.955 28.738 -0.093 0.000 1.215 384 Q HN 0.028 nan 8.270 nan 0.000 0.425 385 D N 1.429 121.708 120.400 -0.203 0.000 2.389 385 D HA 0.011 3.669 4.640 -1.636 0.000 0.247 385 D C 0.346 176.412 176.300 -0.391 0.000 1.128 385 D CA -0.084 53.755 54.000 -0.267 0.000 0.884 385 D CB 1.385 42.081 40.800 -0.174 0.000 1.194 385 D HN 0.398 nan 8.370 nan 0.000 0.441 386 V N 1.296 120.842 119.914 -0.614 0.000 3.477 386 V HA 0.340 3.478 4.120 -1.636 0.000 0.297 386 V C 1.816 177.544 176.094 -0.611 0.000 1.433 386 V CA 0.616 62.420 62.300 -0.827 0.000 1.052 386 V CB 0.259 31.176 31.823 -1.510 0.000 0.895 386 V HN 0.562 nan 8.190 nan 0.000 0.438 387 G N 1.784 110.327 108.800 -0.430 0.000 2.440 387 G HA2 -0.023 2.955 3.960 -1.636 0.000 0.218 387 G HA3 -0.023 2.955 3.960 -1.636 0.000 0.218 387 G C 1.292 176.185 174.900 -0.012 0.000 1.154 387 G CA 1.042 46.079 45.100 -0.105 0.000 0.767 387 G HN 0.831 nan 8.290 nan 0.000 0.552 388 G N -0.819 107.948 108.800 -0.054 0.000 3.277 388 G HA2 0.210 3.188 3.960 -1.636 0.000 0.243 388 G HA3 0.210 3.188 3.960 -1.636 0.000 0.243 388 G C -0.271 174.629 174.900 -0.001 0.000 1.107 388 G CA -0.020 45.075 45.100 -0.008 0.000 0.771 388 G HN 0.277 nan 8.290 nan 0.000 0.544 389 D N 1.414 121.798 120.400 -0.027 0.000 2.336 389 D HA 0.397 4.055 4.640 -1.636 0.000 0.249 389 D C 1.322 177.707 176.300 0.143 0.000 1.213 389 D CA -0.275 53.751 54.000 0.044 0.000 0.870 389 D CB 1.503 42.310 40.800 0.011 0.000 1.076 389 D HN 0.030 nan 8.370 nan 0.000 0.483 390 A N 4.036 126.927 122.820 0.119 0.000 2.235 390 A HA -0.055 3.283 4.320 -1.636 0.000 0.208 390 A C 1.552 179.212 177.584 0.127 0.000 1.172 390 A CA 0.390 52.496 52.037 0.115 0.000 0.786 390 A CB -0.352 18.690 19.000 0.070 0.000 0.804 390 A HN 0.657 nan 8.150 nan 0.000 0.479 391 N N -1.859 116.948 118.700 0.179 0.000 2.373 391 N HA 0.079 3.837 4.740 -1.636 0.000 0.181 391 N C -0.390 175.141 175.510 0.036 0.000 1.082 391 N CA -0.005 53.095 53.050 0.084 0.000 0.885 391 N CB 0.165 38.676 38.487 0.040 0.000 0.977 391 N HN 0.616 nan 8.380 nan 0.000 0.462 392 W N 0.983 122.294 121.300 0.019 0.000 2.509 392 W HA 0.479 4.137 4.660 -1.671 0.000 0.351 392 W C 0.049 176.631 176.519 0.104 0.000 1.107 392 W CA -0.581 56.796 57.345 0.055 0.000 1.264 392 W CB 0.741 30.223 29.460 0.037 0.000 1.312 392 W HN -0.239 nan 8.180 nan 0.000 0.608 393 Q N 1.940 121.973 119.800 0.389 0.000 2.323 393 Q HA 0.387 3.745 4.340 -1.636 0.000 0.271 393 Q C -1.529 174.627 176.000 0.260 0.000 1.048 393 Q CA -1.080 54.873 55.803 0.251 0.000 0.792 393 Q CB 1.849 30.655 28.738 0.114 0.000 1.280 393 Q HN 0.481 nan 8.270 nan 0.000 0.441 394 L N 6.196 127.502 121.223 0.138 0.000 2.407 394 L HA 0.114 3.472 4.340 -1.636 0.000 0.282 394 L C 0.318 177.122 176.870 -0.110 0.000 1.110 394 L CA 0.607 55.343 54.840 -0.174 0.000 0.863 394 L CB 0.945 42.865 42.059 -0.232 0.000 1.207 394 L HN 0.693 nan 8.230 nan 0.000 0.454 395 V N 3.509 123.362 119.914 -0.102 0.000 3.125 395 V HA 0.344 3.482 4.120 -1.636 0.000 0.249 395 V C 0.433 176.491 176.094 -0.059 0.000 1.113 395 V CA 0.317 62.589 62.300 -0.047 0.000 1.106 395 V CB 0.307 32.130 31.823 -0.001 0.000 0.768 395 V HN 0.372 nan 8.190 nan 0.000 0.468 396 V N 0.965 120.820 119.914 -0.098 0.000 2.733 396 V HA 0.608 3.746 4.120 -1.636 0.000 0.306 396 V C -0.955 175.061 176.094 -0.129 0.000 1.084 396 V CA -0.457 61.794 62.300 -0.080 0.000 0.905 396 V CB 1.976 33.779 31.823 -0.033 0.000 1.010 396 V HN 0.542 nan 8.190 nan 0.000 0.424 397 E N 2.918 123.053 120.200 -0.108 0.000 2.314 397 E HA 0.661 4.029 4.350 -1.636 0.000 0.272 397 E C -1.584 174.961 176.600 -0.091 0.000 0.884 397 E CA -0.565 55.763 56.400 -0.121 0.000 0.753 397 E CB 2.304 31.931 29.700 -0.121 0.000 1.213 397 E HN 0.693 nan 8.360 nan 0.000 0.432 398 E N 2.582 122.717 120.200 -0.107 0.000 2.539 398 E HA 0.285 3.653 4.350 -1.636 0.000 0.332 398 E C -0.073 176.461 176.600 -0.109 0.000 0.910 398 E CA 0.487 56.833 56.400 -0.090 0.000 0.785 398 E CB 1.169 30.815 29.700 -0.090 0.000 1.406 398 E HN 0.897 nan 8.360 nan 0.000 0.391 399 G N 4.164 112.922 108.800 -0.069 0.000 2.583 399 G HA2 -0.354 2.624 3.960 -1.636 0.000 0.292 399 G HA3 -0.354 2.624 3.960 -1.636 0.000 0.292 399 G C 0.610 175.469 174.900 -0.068 0.000 1.203 399 G CA 0.552 45.621 45.100 -0.051 0.000 0.987 399 G HN 0.554 nan 8.290 nan 0.000 0.554 400 E N 0.526 120.696 120.200 -0.050 0.000 2.511 400 E HA 0.090 3.458 4.350 -1.636 0.000 0.196 400 E C 1.513 178.002 176.600 -0.185 0.000 1.066 400 E CA 0.447 56.834 56.400 -0.021 0.000 0.871 400 E CB 0.035 29.846 29.700 0.185 0.000 0.863 400 E HN 0.562 nan 8.360 nan 0.000 0.520 401 M N 1.341 120.677 119.600 -0.439 0.000 2.144 401 M HA 0.192 3.690 4.480 -1.636 0.000 0.356 401 M C -0.870 175.282 176.300 -0.246 0.000 1.217 401 M CA -0.050 54.924 55.300 -0.544 0.000 1.087 401 M CB 0.618 32.778 32.600 -0.733 0.000 1.609 401 M HN -0.337 nan 8.290 nan 0.000 0.467 402 K N 4.106 124.413 120.400 -0.154 0.000 2.426 402 K HA 0.599 3.937 4.320 -1.636 0.000 0.254 402 K C -1.642 174.855 176.600 -0.172 0.000 0.936 402 K CA -0.734 55.442 56.287 -0.185 0.000 0.801 402 K CB 2.523 34.948 32.500 -0.125 0.000 1.139 402 K HN 0.512 nan 8.250 nan 0.000 0.424 403 V N 4.161 123.912 119.914 -0.272 0.000 2.448 403 V HA 0.457 3.596 4.120 -1.636 0.000 0.295 403 V C -1.101 174.875 176.094 -0.197 0.000 1.025 403 V CA -0.798 61.438 62.300 -0.105 0.000 0.859 403 V CB 0.736 32.550 31.823 -0.014 0.000 0.988 403 V HN 0.622 nan 8.190 nan 0.000 0.431 404 Y N 3.768 124.136 120.300 0.113 0.000 2.536 404 Y HA 0.837 4.396 4.550 -1.651 0.000 0.347 404 Y C 0.283 176.373 175.900 0.317 0.000 1.000 404 Y CA -1.049 57.180 58.100 0.214 0.000 1.051 404 Y CB 2.220 40.822 38.460 0.238 0.000 1.259 404 Y HN 0.726 nan 8.280 nan 0.000 0.468 405 R N 0.685 121.465 120.500 0.467 0.000 2.799 405 R HA 0.750 4.108 4.340 -1.636 0.000 0.270 405 R C -1.698 174.527 176.300 -0.124 0.000 1.010 405 R CA -1.270 54.943 56.100 0.188 0.000 0.916 405 R CB 2.306 32.632 30.300 0.044 0.000 1.228 405 R HN 0.686 nan 8.270 nan 0.000 0.469 406 R N 1.337 121.485 120.500 -0.587 0.000 2.513 406 R HA 0.225 3.583 4.340 -1.636 0.000 0.301 406 R C -1.127 174.927 176.300 -0.409 0.000 0.968 406 R CA -0.553 55.102 56.100 -0.743 0.000 0.872 406 R CB 1.933 31.357 30.300 -1.462 0.000 1.177 406 R HN 0.815 nan 8.270 nan 0.000 0.444 407 E N 3.042 123.080 120.200 -0.270 0.000 2.129 407 E HA 0.224 3.592 4.350 -1.636 0.000 0.283 407 E C -0.962 175.532 176.600 -0.175 0.000 1.080 407 E CA -0.251 56.039 56.400 -0.183 0.000 0.867 407 E CB 1.591 31.215 29.700 -0.125 0.000 1.056 407 E HN 0.215 nan 8.360 nan 0.000 0.404 408 V N 3.850 123.668 119.914 -0.161 0.000 2.686 408 V HA 0.293 3.431 4.120 -1.636 0.000 0.306 408 V C -0.506 175.524 176.094 -0.107 0.000 1.065 408 V CA -0.778 61.439 62.300 -0.138 0.000 0.894 408 V CB 2.158 33.888 31.823 -0.155 0.000 1.004 408 V HN 0.639 nan 8.190 nan 0.000 0.424 409 E N 2.734 122.883 120.200 -0.085 0.000 2.293 409 E HA 0.643 4.011 4.350 -1.636 0.000 0.270 409 E C -1.344 175.226 176.600 -0.050 0.000 0.879 409 E CA -0.748 55.611 56.400 -0.068 0.000 0.756 409 E CB 2.842 32.506 29.700 -0.061 0.000 1.208 409 E HN 0.686 nan 8.360 nan 0.000 0.428 410 E N 2.129 122.306 120.200 -0.038 0.000 2.283 410 E HA 0.251 3.619 4.350 -1.636 0.000 0.258 410 E C -0.979 175.617 176.600 -0.006 0.000 0.893 410 E CA -0.440 55.946 56.400 -0.024 0.000 0.798 410 E CB 1.181 30.865 29.700 -0.027 0.000 1.242 410 E HN 0.623 nan 8.360 nan 0.000 0.414 411 N N 1.917 120.618 118.700 0.002 0.000 2.754 411 N HA -0.252 3.506 4.740 -1.636 0.000 0.248 411 N C 0.667 176.197 175.510 0.034 0.000 1.093 411 N CA 0.279 53.341 53.050 0.019 0.000 0.699 411 N CB -0.627 37.875 38.487 0.025 0.000 1.016 411 N HN 0.968 nan 8.380 nan 0.000 0.552 412 G N -0.969 107.846 108.800 0.023 0.000 2.179 412 G HA2 -0.299 2.680 3.960 -1.636 0.000 0.260 412 G HA3 -0.299 2.680 3.960 -1.636 0.000 0.260 412 G C 0.074 174.977 174.900 0.005 0.000 0.977 412 G CA 0.469 45.590 45.100 0.036 0.000 0.641 412 G HN 0.408 nan 8.290 nan 0.000 0.533 413 I N 1.562 122.124 120.570 -0.014 0.000 2.331 413 I HA 0.359 3.547 4.170 -1.636 0.000 0.292 413 I C 0.951 177.019 176.117 -0.083 0.000 0.998 413 I CA -1.144 60.125 61.300 -0.052 0.000 1.267 413 I CB 1.362 39.352 38.000 -0.017 0.000 1.386 413 I HN -0.135 nan 8.210 nan 0.000 0.476 414 V N 7.928 127.763 119.914 -0.131 0.000 2.421 414 V HA 0.040 3.178 4.120 -1.636 0.000 0.271 414 V C 1.208 177.237 176.094 -0.107 0.000 1.031 414 V CA 0.336 62.556 62.300 -0.134 0.000 1.032 414 V CB 0.665 32.378 31.823 -0.184 0.000 1.009 414 V HN 0.550 nan 8.190 nan 0.000 0.477 415 L N 2.684 123.851 121.223 -0.094 0.000 2.858 415 L HA 0.284 3.642 4.340 -1.636 0.000 0.251 415 L C 0.283 177.100 176.870 -0.089 0.000 1.149 415 L CA -0.360 54.434 54.840 -0.076 0.000 0.955 415 L CB 0.167 42.187 42.059 -0.066 0.000 1.289 415 L HN 0.542 nan 8.230 nan 0.000 0.542 416 D N 2.922 123.255 120.400 -0.113 0.000 6.342 416 D HA -0.097 3.561 4.640 -1.636 0.000 0.190 416 D C -2.113 174.108 176.300 -0.132 0.000 1.340 416 D CA 0.263 54.178 54.000 -0.142 0.000 0.816 416 D CB -0.134 40.596 40.800 -0.116 0.000 1.452 416 D HN 0.058 nan 8.370 nan 0.000 0.840 417 P HA 0.053 nan 4.420 nan 0.000 0.264 417 P C -0.139 177.134 177.300 -0.045 0.000 1.183 417 P CA -0.096 62.936 63.100 -0.114 0.000 0.763 417 P CB 0.555 32.139 31.700 -0.193 0.000 0.807 418 L N 3.142 124.408 121.223 0.071 0.000 2.386 418 L HA 0.653 4.011 4.340 -1.636 0.000 0.271 418 L C -0.527 176.468 176.870 0.208 0.000 0.993 418 L CA -0.640 54.272 54.840 0.120 0.000 0.819 418 L CB 1.726 43.668 42.059 -0.195 0.000 1.294 418 L HN 0.201 nan 8.230 nan 0.000 0.414 419 K N 4.213 124.805 120.400 0.321 0.000 2.468 419 K HA 0.869 4.207 4.320 -1.636 0.000 0.252 419 K C -1.871 174.877 176.600 0.246 0.000 0.932 419 K CA -0.465 55.922 56.287 0.167 0.000 0.794 419 K CB 2.069 34.519 32.500 -0.084 0.000 1.241 419 K HN 0.705 nan 8.250 nan 0.000 0.428 420 A N 1.738 124.695 122.820 0.228 0.000 2.380 420 A HA 0.744 4.082 4.320 -1.636 0.000 0.315 420 A C -0.870 176.822 177.584 0.181 0.000 1.101 420 A CA -0.682 51.492 52.037 0.228 0.000 0.771 420 A CB 1.579 20.702 19.000 0.205 0.000 1.287 420 A HN 0.780 nan 8.150 nan 0.000 0.436 421 T N -0.917 113.733 114.554 0.160 0.000 2.893 421 T HA 0.759 4.128 4.350 -1.636 0.000 0.291 421 T C -0.877 173.898 174.700 0.126 0.000 1.028 421 T CA -0.530 61.647 62.100 0.128 0.000 0.995 421 T CB 1.576 70.509 68.868 0.107 0.000 1.051 421 T HN 0.867 nan 8.240 nan 0.000 0.470 422 H N 0.161 119.241 119.070 0.017 0.000 3.037 422 H HA 0.727 4.296 4.556 -1.645 0.000 0.355 422 H C -1.708 173.610 175.328 -0.017 0.000 1.263 422 H CA -0.532 55.509 56.048 -0.012 0.000 1.129 422 H CB 2.003 31.740 29.762 -0.042 0.000 1.861 422 H HN 1.116 nan 8.280 nan 0.000 0.546 423 A N 2.999 126.015 122.820 0.326 0.000 2.357 423 A HA 0.589 3.927 4.320 -1.636 0.000 0.295 423 A C -1.401 176.117 177.584 -0.110 0.000 1.121 423 A CA -0.509 51.558 52.037 0.050 0.000 0.742 423 A CB 0.782 19.824 19.000 0.071 0.000 1.181 423 A HN 0.280 nan 8.150 nan 0.000 0.454 424 V N 3.490 123.281 119.914 -0.205 0.000 2.378 424 V HA 0.278 3.417 4.120 -1.636 0.000 0.288 424 V C 0.084 176.078 176.094 -0.167 0.000 1.016 424 V CA -0.697 61.444 62.300 -0.265 0.000 0.840 424 V CB 1.389 32.991 31.823 -0.370 0.000 0.994 424 V HN 0.899 nan 8.190 nan 0.000 0.431 425 K N 2.764 123.086 120.400 -0.130 0.000 2.326 425 K HA 0.495 3.833 4.320 -1.636 0.000 0.275 425 K C 1.191 177.719 176.600 -0.121 0.000 1.018 425 K CA 0.758 56.985 56.287 -0.100 0.000 0.962 425 K CB 0.735 33.191 32.500 -0.073 0.000 0.953 425 K HN 1.091 nan 8.250 nan 0.000 0.475 426 G N 0.274 109.009 108.800 -0.109 0.000 2.141 426 G HA2 -0.228 2.750 3.960 -1.636 0.000 0.242 426 G HA3 -0.228 2.750 3.960 -1.636 0.000 0.242 426 G C -0.123 174.685 174.900 -0.153 0.000 0.982 426 G CA 0.210 45.239 45.100 -0.117 0.000 0.662 426 G HN 0.615 nan 8.290 nan 0.000 0.527 427 V N -2.786 117.024 119.914 -0.173 0.000 3.130 427 V HA 0.989 4.128 4.120 -1.636 0.000 0.310 427 V C 0.159 176.131 176.094 -0.205 0.000 1.158 427 V CA 0.169 62.349 62.300 -0.200 0.000 1.029 427 V CB 1.739 33.431 31.823 -0.219 0.000 1.057 427 V HN 1.337 nan 8.190 nan 0.000 0.436 428 T N -1.153 113.262 114.554 -0.231 0.000 2.948 428 T HA 0.638 4.006 4.350 -1.636 0.000 0.285 428 T C 1.198 175.829 174.700 -0.115 0.000 1.019 428 T CA 0.071 62.035 62.100 -0.226 0.000 1.013 428 T CB 1.314 69.954 68.868 -0.381 0.000 1.117 428 T HN 1.500 nan 8.240 nan 0.000 0.533 429 G N -0.969 107.811 108.800 -0.033 0.000 2.432 429 G HA2 -0.182 2.796 3.960 -1.636 0.000 0.219 429 G HA3 -0.182 2.796 3.960 -1.636 0.000 0.219 429 G C 1.278 176.139 174.900 -0.065 0.000 1.135 429 G CA 0.917 46.043 45.100 0.044 0.000 0.767 429 G HN 1.028 nan 8.290 nan 0.000 0.550 430 H N 0.259 119.047 119.070 -0.470 0.000 2.353 430 H HA -0.028 3.545 4.556 -1.638 0.000 0.300 430 H C 2.541 177.575 175.328 -0.490 0.000 1.090 430 H CA 1.368 56.811 56.048 -1.009 0.000 1.327 430 H CB 0.238 29.428 29.762 -0.953 0.000 1.383 430 H HN 0.453 nan 8.280 nan 0.000 0.508 431 E N -0.198 119.912 120.200 -0.149 0.000 2.051 431 E HA -0.139 3.229 4.350 -1.636 0.000 0.192 431 E C 2.406 179.122 176.600 0.193 0.000 0.991 431 E CA 1.230 57.621 56.400 -0.015 0.000 0.799 431 E CB 0.142 29.812 29.700 -0.049 0.000 0.748 431 E HN 0.270 nan 8.360 nan 0.000 0.449 432 V N 0.869 120.845 119.914 0.103 0.000 2.358 432 V HA -0.284 2.854 4.120 -1.636 0.000 0.246 432 V C 2.400 178.721 176.094 0.378 0.000 1.047 432 V CA 1.459 63.881 62.300 0.203 0.000 1.035 432 V CB -0.385 31.494 31.823 0.093 0.000 0.658 432 V HN 0.466 nan 8.190 nan 0.000 0.452 433 C N -0.132 119.326 119.300 0.262 0.000 2.440 433 C HA -0.129 3.350 4.460 -1.636 0.000 0.278 433 C C 2.573 177.796 174.990 0.388 0.000 1.295 433 C CA 1.103 60.328 59.018 0.346 0.000 1.738 433 C CB -1.662 26.256 27.740 0.298 0.000 1.987 433 C HN 0.642 nan 8.230 nan 0.000 0.492 434 N N -0.332 118.511 118.700 0.239 0.000 2.018 434 N HA -0.200 3.558 4.740 -1.636 0.000 0.196 434 N C 1.549 177.227 175.510 0.281 0.000 1.043 434 N CA 1.764 54.928 53.050 0.189 0.000 0.856 434 N CB -0.307 38.142 38.487 -0.064 0.000 1.042 434 N HN 0.568 nan 8.380 nan 0.000 0.423 435 Y N -0.167 120.333 120.300 0.334 0.000 2.224 435 Y HA -0.182 3.383 4.550 -1.641 0.000 0.289 435 Y C 2.107 178.362 175.900 0.590 0.000 1.146 435 Y CA 0.984 59.340 58.100 0.427 0.000 1.182 435 Y CB -0.352 38.305 38.460 0.328 0.000 0.983 435 Y HN 0.122 nan 8.280 nan 0.000 0.524 436 F N -1.222 119.060 119.950 0.552 0.000 2.146 436 F HA -0.227 3.312 4.527 -1.647 0.000 0.298 436 F C 2.017 178.051 175.800 0.390 0.000 1.096 436 F CA 1.375 59.522 58.000 0.246 0.000 1.275 436 F CB -0.603 38.415 39.000 0.031 0.000 1.008 436 F HN 0.173 nan 8.300 nan 0.000 0.480 437 W N 1.062 122.487 121.300 0.208 0.000 2.576 437 W HA 0.080 3.749 4.660 -1.652 0.000 0.270 437 W C 0.593 177.146 176.519 0.057 0.000 1.255 437 W CA 0.357 57.744 57.345 0.070 0.000 1.314 437 W CB -0.408 29.148 29.460 0.160 0.000 1.101 437 W HN -0.178 nan 8.180 nan 0.000 0.595 438 N N 0.732 119.568 118.700 0.227 0.000 2.416 438 N HA -0.020 3.738 4.740 -1.636 0.000 0.265 438 N C 1.221 176.685 175.510 -0.077 0.000 1.195 438 N CA 0.633 53.711 53.050 0.048 0.000 0.943 438 N CB 1.277 39.850 38.487 0.143 0.000 1.115 438 N HN 0.076 nan 8.380 nan 0.000 0.481 439 V N 0.365 120.134 119.914 -0.242 0.000 2.759 439 V HA -0.097 3.041 4.120 -1.636 0.000 0.256 439 V C 0.908 177.029 176.094 0.046 0.000 1.080 439 V CA 1.441 63.653 62.300 -0.147 0.000 1.101 439 V CB -0.317 31.451 31.823 -0.092 0.000 0.698 439 V HN 0.472 nan 8.190 nan 0.000 0.477 440 D N 1.187 121.615 120.400 0.046 0.000 2.371 440 D HA -0.004 3.654 4.640 -1.636 0.000 0.221 440 D C 1.728 178.098 176.300 0.117 0.000 0.986 440 D CA 1.625 55.674 54.000 0.081 0.000 0.899 440 D CB 0.579 41.416 40.800 0.062 0.000 0.902 440 D HN 0.707 nan 8.370 nan 0.000 0.530 441 V N -2.427 117.576 119.914 0.149 0.000 3.432 441 V HA 0.290 3.428 4.120 -1.636 0.000 0.298 441 V C 1.928 178.083 176.094 0.103 0.000 1.464 441 V CA -0.395 62.043 62.300 0.229 0.000 1.046 441 V CB 0.445 32.538 31.823 0.449 0.000 0.887 441 V HN -0.182 nan 8.190 nan 0.000 0.441 442 R N 2.602 123.065 120.500 -0.061 0.000 2.103 442 R HA -0.153 3.205 4.340 -1.636 0.000 0.242 442 R C 1.726 177.623 176.300 -0.672 0.000 1.142 442 R CA 2.883 58.675 56.100 -0.513 0.000 0.960 442 R CB -0.965 28.959 30.300 -0.627 0.000 0.858 442 R HN 0.728 nan 8.270 nan 0.000 0.439 443 N N -0.273 118.269 118.700 -0.262 0.000 2.396 443 N HA -0.086 3.672 4.740 -1.636 0.000 0.180 443 N C 0.764 176.169 175.510 -0.174 0.000 1.028 443 N CA 0.841 53.772 53.050 -0.198 0.000 0.893 443 N CB 0.020 38.480 38.487 -0.045 0.000 0.967 443 N HN 0.259 nan 8.380 nan 0.000 0.440 444 D N 0.275 120.596 120.400 -0.131 0.000 2.149 444 D HA -0.164 3.494 4.640 -1.636 0.000 0.198 444 D C 1.602 177.821 176.300 -0.134 0.000 0.990 444 D CA 0.947 54.908 54.000 -0.066 0.000 0.839 444 D CB -0.120 40.700 40.800 0.033 0.000 0.948 444 D HN 0.616 nan 8.370 nan 0.000 0.460 445 W N 0.355 121.480 121.300 -0.293 0.000 2.871 445 W HA 0.270 3.937 4.660 -1.654 0.000 0.267 445 W C 0.275 176.797 176.519 0.004 0.000 1.180 445 W CA -0.473 56.764 57.345 -0.180 0.000 1.463 445 W CB -0.350 28.986 29.460 -0.207 0.000 0.966 445 W HN -0.244 nan 8.180 nan 0.000 0.605 446 E N 2.977 122.790 120.200 -0.644 0.000 2.299 446 E HA 0.082 3.450 4.350 -1.636 0.000 0.272 446 E C 1.138 177.614 176.600 -0.205 0.000 1.043 446 E CA 0.803 56.883 56.400 -0.534 0.000 0.895 446 E CB 1.458 30.584 29.700 -0.957 0.000 1.011 446 E HN 0.145 nan 8.360 nan 0.000 0.432 447 T N -0.810 113.714 114.554 -0.051 0.000 3.037 447 T HA -0.058 3.311 4.350 -1.636 0.000 0.252 447 T C 1.369 176.043 174.700 -0.043 0.000 1.073 447 T CA 0.651 62.736 62.100 -0.024 0.000 1.091 447 T CB -0.214 68.679 68.868 0.042 0.000 0.935 447 T HN 0.432 nan 8.240 nan 0.000 0.488 448 T N 0.024 114.548 114.554 -0.051 0.000 3.107 448 T HA 0.365 3.733 4.350 -1.636 0.000 0.249 448 T C 0.485 175.125 174.700 -0.100 0.000 1.096 448 T CA -0.486 61.609 62.100 -0.009 0.000 1.012 448 T CB -0.417 68.511 68.868 0.100 0.000 0.977 448 T HN 0.198 nan 8.240 nan 0.000 0.527 449 I N 2.528 122.966 120.570 -0.219 0.000 2.325 449 I HA 0.338 3.527 4.170 -1.636 0.000 0.291 449 I C 1.231 177.240 176.117 -0.180 0.000 1.019 449 I CA -0.551 60.555 61.300 -0.323 0.000 1.302 449 I CB 1.270 39.078 38.000 -0.320 0.000 1.401 449 I HN 0.338 nan 8.210 nan 0.000 0.485 450 E N 5.762 125.862 120.200 -0.166 0.000 2.060 450 E HA -0.073 3.296 4.350 -1.636 0.000 0.189 450 E C 0.129 176.689 176.600 -0.066 0.000 0.974 450 E CA 0.716 57.061 56.400 -0.091 0.000 0.808 450 E CB 0.504 30.163 29.700 -0.068 0.000 0.768 450 E HN 0.808 nan 8.360 nan 0.000 0.453 451 N N -1.196 117.468 118.700 -0.060 0.000 3.046 451 N HA 0.187 3.945 4.740 -1.636 0.000 0.243 451 N C -1.349 174.192 175.510 0.052 0.000 1.452 451 N CA -0.602 52.438 53.050 -0.017 0.000 0.882 451 N CB 1.125 39.592 38.487 -0.033 0.000 1.425 451 N HN 0.051 nan 8.380 nan 0.000 0.517 452 F N -1.700 118.204 119.950 -0.076 0.000 2.693 452 F HA 0.794 4.347 4.527 -1.623 0.000 0.309 452 F C -1.611 174.201 175.800 0.020 0.000 1.129 452 F CA -0.820 57.120 58.000 -0.101 0.000 0.948 452 F CB 0.999 39.865 39.000 -0.223 0.000 1.315 452 F HN 0.944 nan 8.300 nan 0.000 0.447 453 H N -0.603 118.430 119.070 -0.062 0.000 3.037 453 H HA 0.721 4.298 4.556 -1.633 0.000 0.355 453 H C -2.159 173.164 175.328 -0.008 0.000 1.263 453 H CA -1.437 54.490 56.048 -0.203 0.000 1.129 453 H CB 1.325 30.969 29.762 -0.196 0.000 1.861 453 H HN 0.616 nan 8.280 nan 0.000 0.546 454 V N 3.008 122.926 119.914 0.007 0.000 2.455 454 V HA 0.012 3.150 4.120 -1.636 0.000 0.273 454 V C 0.982 177.043 176.094 -0.054 0.000 1.045 454 V CA -0.155 62.098 62.300 -0.079 0.000 0.976 454 V CB 0.904 32.688 31.823 -0.064 0.000 0.993 454 V HN 0.805 nan 8.190 nan 0.000 0.475 455 V N 3.792 123.586 119.914 -0.199 0.000 2.407 455 V HA 0.039 3.177 4.120 -1.636 0.000 0.245 455 V C 0.816 176.809 176.094 -0.169 0.000 1.041 455 V CA 1.438 63.610 62.300 -0.213 0.000 1.040 455 V CB -0.162 31.388 31.823 -0.454 0.000 0.671 455 V HN 0.972 nan 8.190 nan 0.000 0.455 456 E N -1.366 118.747 120.200 -0.145 0.000 2.375 456 E HA 0.293 3.661 4.350 -1.636 0.000 0.280 456 E C -1.488 175.093 176.600 -0.031 0.000 0.972 456 E CA -0.458 55.916 56.400 -0.043 0.000 0.782 456 E CB 2.092 31.818 29.700 0.042 0.000 1.229 456 E HN 0.154 nan 8.360 nan 0.000 0.439 457 T N 4.256 118.817 114.554 0.012 0.000 2.749 457 T HA 0.323 3.691 4.350 -1.636 0.000 0.287 457 T C 0.926 175.654 174.700 0.046 0.000 0.970 457 T CA -0.365 61.753 62.100 0.030 0.000 0.980 457 T CB 0.767 69.665 68.868 0.050 0.000 0.924 457 T HN 0.431 nan 8.240 nan 0.000 0.456 458 L N 1.832 123.069 121.223 0.023 0.000 2.408 458 L HA 0.549 3.907 4.340 -1.636 0.000 0.215 458 L C 1.097 178.018 176.870 0.086 0.000 1.081 458 L CA 0.134 54.957 54.840 -0.027 0.000 0.840 458 L CB 0.052 41.915 42.059 -0.326 0.000 1.002 458 L HN 0.749 nan 8.230 nan 0.000 0.468 459 A N -1.441 121.458 122.820 0.131 0.000 2.515 459 A HA 0.248 3.586 4.320 -1.636 0.000 0.292 459 A C -0.763 176.934 177.584 0.188 0.000 1.065 459 A CA -0.546 51.600 52.037 0.181 0.000 0.641 459 A CB 0.124 19.276 19.000 0.254 0.000 1.306 459 A HN -0.070 nan 8.150 nan 0.000 0.441 460 D N 0.874 121.371 120.400 0.163 0.000 2.309 460 D HA -0.096 3.562 4.640 -1.636 0.000 0.212 460 D C 1.030 177.427 176.300 0.162 0.000 0.968 460 D CA 1.970 56.070 54.000 0.168 0.000 0.882 460 D CB 0.079 40.950 40.800 0.117 0.000 0.918 460 D HN 0.576 nan 8.370 nan 0.000 0.503 461 N N -0.522 118.239 118.700 0.102 0.000 2.194 461 N HA 0.213 3.971 4.740 -1.636 0.000 0.231 461 N C -0.690 174.883 175.510 0.105 0.000 1.247 461 N CA -0.310 52.648 53.050 -0.153 0.000 0.884 461 N CB 0.718 39.099 38.487 -0.177 0.000 1.146 461 N HN -0.065 nan 8.380 nan 0.000 0.516 462 A N 1.162 124.208 122.820 0.377 0.000 2.442 462 A HA 0.654 3.993 4.320 -1.636 0.000 0.284 462 A C -0.578 177.138 177.584 0.220 0.000 1.058 462 A CA -0.850 51.380 52.037 0.322 0.000 0.738 462 A CB 0.774 19.879 19.000 0.175 0.000 1.242 462 A HN 0.343 nan 8.150 nan 0.000 0.421 463 I N -0.820 119.844 120.570 0.156 0.000 3.145 463 I HA 0.735 3.923 4.170 -1.636 0.000 0.313 463 I C -1.078 174.925 176.117 -0.190 0.000 1.122 463 I CA -1.429 59.844 61.300 -0.045 0.000 0.987 463 I CB 2.197 40.118 38.000 -0.132 0.000 1.236 463 I HN 0.433 nan 8.210 nan 0.000 0.453 464 I N 3.308 123.733 120.570 -0.242 0.000 2.389 464 I HA 0.466 3.654 4.170 -1.636 0.000 0.288 464 I C -0.545 175.312 176.117 -0.433 0.000 0.999 464 I CA -0.519 60.571 61.300 -0.350 0.000 1.129 464 I CB 1.936 39.782 38.000 -0.257 0.000 1.288 464 I HN 0.400 nan 8.210 nan 0.000 0.444 465 I N 5.895 126.060 120.570 -0.675 0.000 2.525 465 I HA 0.315 3.503 4.170 -1.636 0.000 0.301 465 I C -1.001 174.787 176.117 -0.547 0.000 0.992 465 I CA -0.875 60.020 61.300 -0.675 0.000 1.162 465 I CB 1.977 39.411 38.000 -0.943 0.000 1.332 465 I HN 0.456 nan 8.210 nan 0.000 0.458 466 Y N 6.023 126.003 120.300 -0.533 0.000 2.364 466 Y HA 0.479 4.051 4.550 -1.630 0.000 0.340 466 Y C -0.751 175.014 175.900 -0.225 0.000 0.975 466 Y CA -0.393 57.472 58.100 -0.392 0.000 1.089 466 Y CB 1.193 39.362 38.460 -0.486 0.000 1.192 466 Y HN 0.583 nan 8.280 nan 0.000 0.454 467 Q N 2.986 122.284 119.800 -0.837 0.000 2.456 467 Q HA 0.629 3.988 4.340 -1.636 0.000 0.284 467 Q C -1.649 173.964 176.000 -0.646 0.000 1.061 467 Q CA -1.118 54.362 55.803 -0.537 0.000 0.799 467 Q CB 2.392 30.982 28.738 -0.247 0.000 1.445 467 Q HN 0.669 nan 8.270 nan 0.000 0.411 468 T N -1.456 112.885 114.554 -0.356 0.000 2.856 468 T HA 0.483 3.851 4.350 -1.636 0.000 0.283 468 T C -0.493 174.059 174.700 -0.245 0.000 1.008 468 T CA -0.660 61.318 62.100 -0.203 0.000 0.997 468 T CB 1.243 70.074 68.868 -0.062 0.000 0.992 468 T HN 0.558 nan 8.240 nan 0.000 0.454 469 H N 1.286 120.282 119.070 -0.124 0.000 2.479 469 H HA 0.377 3.951 4.556 -1.638 0.000 0.335 469 H C 0.317 175.579 175.328 -0.109 0.000 1.142 469 H CA -0.763 55.215 56.048 -0.117 0.000 1.234 469 H CB 1.499 31.188 29.762 -0.123 0.000 1.503 469 H HN 0.577 nan 8.280 nan 0.000 0.510 470 K N 1.656 122.056 120.400 0.001 0.000 2.397 470 K HA 0.029 3.368 4.320 -1.636 0.000 0.265 470 K C 0.316 176.884 176.600 -0.053 0.000 0.982 470 K CA 0.103 56.372 56.287 -0.029 0.000 0.931 470 K CB 0.654 33.138 32.500 -0.026 0.000 0.943 470 K HN 0.340 nan 8.250 nan 0.000 0.501 471 R N 1.320 121.759 120.500 -0.101 0.000 2.421 471 R HA -0.013 3.345 4.340 -1.636 0.000 0.305 471 R C 0.882 177.113 176.300 -0.116 0.000 1.039 471 R CA -0.147 55.840 56.100 -0.188 0.000 1.003 471 R CB 0.268 30.454 30.300 -0.189 0.000 0.959 471 R HN 0.476 nan 8.270 nan 0.000 0.427 472 V N -0.102 119.746 119.914 -0.110 0.000 3.528 472 V HA 0.294 3.432 4.120 -1.636 0.000 0.294 472 V C -0.194 176.033 176.094 0.222 0.000 1.404 472 V CA -0.408 61.927 62.300 0.059 0.000 1.065 472 V CB -0.779 31.105 31.823 0.103 0.000 0.904 472 V HN 0.801 nan 8.190 nan 0.000 0.435 473 W N -0.970 120.321 121.300 -0.015 0.000 3.062 473 W HA 0.846 4.519 4.660 -1.644 0.000 0.336 473 W C -3.313 173.209 176.519 0.005 0.000 1.224 473 W CA -2.382 54.958 57.345 -0.008 0.000 1.159 473 W CB 0.512 29.962 29.460 -0.018 0.000 1.454 473 W HN -0.266 nan 8.180 nan 0.000 0.569 474 P HA 0.455 nan 4.420 nan 0.000 0.271 474 P C -0.516 176.743 177.300 -0.068 0.000 1.380 474 P CA 0.523 63.616 63.100 -0.011 0.000 0.992 474 P CB 0.496 32.245 31.700 0.082 0.000 1.230 475 A N 1.807 124.462 122.820 -0.275 0.000 2.438 475 A HA 0.583 3.922 4.320 -1.636 0.000 0.301 475 A C -0.378 177.046 177.584 -0.267 0.000 1.101 475 A CA -0.584 51.316 52.037 -0.228 0.000 0.621 475 A CB 0.320 19.160 19.000 -0.267 0.000 1.350 475 A HN 0.270 nan 8.150 nan 0.000 0.496 476 S N -0.433 115.169 115.700 -0.163 0.000 2.573 476 S HA 0.293 3.782 4.470 -1.636 0.000 0.277 476 S C 0.309 174.773 174.600 -0.227 0.000 1.346 476 S CA 0.229 58.347 58.200 -0.136 0.000 1.034 476 S CB 0.050 63.221 63.200 -0.049 0.000 0.879 476 S HN 0.574 nan 8.310 nan 0.000 0.528 477 Q N 1.330 121.036 119.800 -0.157 0.000 2.417 477 Q HA 0.316 3.675 4.340 -1.636 0.000 0.241 477 Q C -0.578 175.356 176.000 -0.109 0.000 1.008 477 Q CA -0.183 55.526 55.803 -0.156 0.000 0.901 477 Q CB 0.476 29.167 28.738 -0.079 0.000 1.259 477 Q HN 0.420 nan 8.270 nan 0.000 0.489 478 R N 1.575 122.016 120.500 -0.099 0.000 2.346 478 R HA 0.224 3.582 4.340 -1.636 0.000 0.311 478 R C -0.992 175.321 176.300 0.021 0.000 0.983 478 R CA -0.515 55.564 56.100 -0.036 0.000 0.880 478 R CB 0.641 30.903 30.300 -0.063 0.000 1.100 478 R HN 0.609 nan 8.270 nan 0.000 0.453 479 D N 0.301 120.715 120.400 0.023 0.000 2.442 479 D HA 0.570 4.229 4.640 -1.636 0.000 0.254 479 D C -0.859 175.431 176.300 -0.018 0.000 1.069 479 D CA -0.832 53.148 54.000 -0.034 0.000 1.017 479 D CB 1.301 42.066 40.800 -0.059 0.000 1.172 479 D HN 0.170 nan 8.370 nan 0.000 0.561 480 V N -0.196 119.649 119.914 -0.114 0.000 2.932 480 V HA 0.571 3.709 4.120 -1.636 0.000 0.307 480 V C -2.127 173.973 176.094 0.011 0.000 1.147 480 V CA -0.871 61.442 62.300 0.022 0.000 0.951 480 V CB 1.912 33.792 31.823 0.095 0.000 1.031 480 V HN 0.623 nan 8.190 nan 0.000 0.426 481 L N 8.120 129.424 121.223 0.135 0.000 2.406 481 L HA 0.792 4.150 4.340 -1.636 0.000 0.270 481 L C -1.389 175.541 176.870 0.099 0.000 0.982 481 L CA -0.218 54.680 54.840 0.097 0.000 0.843 481 L CB 1.413 43.571 42.059 0.165 0.000 1.225 481 L HN 0.750 nan 8.230 nan 0.000 0.412 482 Y N 3.069 123.290 120.300 -0.131 0.000 2.534 482 Y HA 0.611 4.203 4.550 -1.596 0.000 0.345 482 Y C -1.491 174.204 175.900 -0.341 0.000 1.031 482 Y CA -1.560 56.413 58.100 -0.213 0.000 1.022 482 Y CB 1.208 39.566 38.460 -0.170 0.000 1.292 482 Y HN 0.550 nan 8.280 nan 0.000 0.459 483 L N 3.458 124.392 121.223 -0.480 0.000 2.319 483 L HA 0.470 3.828 4.340 -1.636 0.000 0.280 483 L C -0.205 176.420 176.870 -0.408 0.000 1.099 483 L CA -0.053 54.403 54.840 -0.639 0.000 0.828 483 L CB 0.930 42.350 42.059 -1.065 0.000 1.150 483 L HN 0.857 nan 8.230 nan 0.000 0.442 484 S N 4.432 120.040 115.700 -0.153 0.000 2.498 484 S HA 0.579 4.067 4.470 -1.636 0.000 0.317 484 S C -1.035 173.808 174.600 0.406 0.000 1.090 484 S CA -0.542 57.743 58.200 0.142 0.000 1.089 484 S CB 1.505 64.770 63.200 0.109 0.000 0.997 484 S HN 0.519 nan 8.310 nan 0.000 0.470 485 V N 6.856 127.003 119.914 0.387 0.000 2.709 485 V HA 0.653 3.791 4.120 -1.636 0.000 0.308 485 V C -0.933 175.212 176.094 0.086 0.000 1.062 485 V CA -0.871 61.598 62.300 0.283 0.000 0.901 485 V CB 1.805 33.768 31.823 0.233 0.000 1.003 485 V HN 0.925 nan 8.190 nan 0.000 0.425 486 I N 7.255 127.643 120.570 -0.303 0.000 2.339 486 I HA 0.665 3.854 4.170 -1.636 0.000 0.290 486 I C -0.392 175.674 176.117 -0.085 0.000 0.994 486 I CA -0.453 60.690 61.300 -0.263 0.000 1.191 486 I CB 0.502 38.119 38.000 -0.638 0.000 1.343 486 I HN 0.630 nan 8.210 nan 0.000 0.458 487 R N 5.859 126.356 120.500 -0.004 0.000 2.837 487 R HA 0.462 3.820 4.340 -1.636 0.000 0.271 487 R C -1.341 174.696 176.300 -0.438 0.000 0.993 487 R CA -1.048 54.962 56.100 -0.150 0.000 0.931 487 R CB 2.398 32.645 30.300 -0.089 0.000 1.206 487 R HN 0.523 nan 8.270 nan 0.000 0.474 488 K N 2.276 122.215 120.400 -0.769 0.000 2.274 488 K HA 0.356 3.694 4.320 -1.636 0.000 0.262 488 K C -0.529 175.728 176.600 -0.572 0.000 0.961 488 K CA -0.615 54.977 56.287 -1.157 0.000 0.833 488 K CB 0.879 32.373 32.500 -1.677 0.000 1.102 488 K HN 0.325 nan 8.250 nan 0.000 0.436 489 I N 6.915 127.226 120.570 -0.433 0.000 2.301 489 I HA 0.224 3.412 4.170 -1.636 0.000 0.292 489 I C -2.046 173.942 176.117 -0.216 0.000 1.046 489 I CA -3.019 58.136 61.300 -0.241 0.000 1.282 489 I CB 0.440 38.351 38.000 -0.149 0.000 1.409 489 I HN 0.502 nan 8.210 nan 0.000 0.484 490 P HA 0.052 nan 4.420 nan 0.000 0.264 490 P C -0.135 177.116 177.300 -0.082 0.000 1.193 490 P CA -0.177 62.850 63.100 -0.123 0.000 0.763 490 P CB 0.625 32.269 31.700 -0.093 0.000 0.810 491 A N 3.819 126.605 122.820 -0.056 0.000 2.462 491 A HA 0.161 3.499 4.320 -1.636 0.000 0.243 491 A C 1.080 178.647 177.584 -0.029 0.000 1.076 491 A CA -0.039 51.979 52.037 -0.032 0.000 0.773 491 A CB -0.376 18.618 19.000 -0.009 0.000 1.010 491 A HN 0.672 nan 8.150 nan 0.000 0.493 492 L N 1.381 122.588 121.223 -0.026 0.000 2.766 492 L HA 0.127 3.485 4.340 -1.636 0.000 0.242 492 L C 0.888 177.747 176.870 -0.018 0.000 1.136 492 L CA 0.548 55.374 54.840 -0.024 0.000 0.933 492 L CB 0.136 42.179 42.059 -0.027 0.000 1.241 492 L HN 0.940 nan 8.230 nan 0.000 0.522 493 T N -4.434 110.111 114.554 -0.014 0.000 2.950 493 T HA 0.194 3.562 4.350 -1.636 0.000 0.288 493 T C 0.928 175.624 174.700 -0.005 0.000 1.035 493 T CA -0.619 61.475 62.100 -0.010 0.000 1.028 493 T CB 2.055 70.917 68.868 -0.010 0.000 1.109 493 T HN 0.253 nan 8.240 nan 0.000 0.514 494 E N 1.358 121.555 120.200 -0.004 0.000 2.107 494 E HA -0.161 3.207 4.350 -1.636 0.000 0.191 494 E C 1.355 177.957 176.600 0.003 0.000 0.982 494 E CA 1.224 57.623 56.400 -0.002 0.000 0.809 494 E CB -0.242 29.456 29.700 -0.004 0.000 0.756 494 E HN 0.731 nan 8.360 nan 0.000 0.459 495 N N 0.314 119.017 118.700 0.005 0.000 2.322 495 N HA 0.011 3.770 4.740 -1.636 0.000 0.181 495 N C -0.625 174.895 175.510 0.017 0.000 1.088 495 N CA -0.203 52.853 53.050 0.011 0.000 0.885 495 N CB 0.583 39.075 38.487 0.009 0.000 1.013 495 N HN 0.088 nan 8.380 nan 0.000 0.472 496 D N 2.259 122.667 120.400 0.012 0.000 2.390 496 D HA 0.094 3.752 4.640 -1.636 0.000 0.249 496 D C -2.253 174.061 176.300 0.024 0.000 1.144 496 D CA -0.942 53.067 54.000 0.014 0.000 0.880 496 D CB 0.628 41.430 40.800 0.003 0.000 1.182 496 D HN 0.074 nan 8.370 nan 0.000 0.451 497 P HA -0.018 nan 4.420 nan 0.000 0.265 497 P C 0.133 177.463 177.300 0.049 0.000 1.187 497 P CA 0.249 63.384 63.100 0.058 0.000 0.766 497 P CB 0.671 32.406 31.700 0.058 0.000 0.820 498 E N 0.755 120.999 120.200 0.073 0.000 2.390 498 E HA 0.171 3.539 4.350 -1.636 0.000 0.261 498 E C -0.296 176.333 176.600 0.048 0.000 1.076 498 E CA 0.175 56.599 56.400 0.039 0.000 0.905 498 E CB 0.453 30.196 29.700 0.073 0.000 0.984 498 E HN 0.395 nan 8.360 nan 0.000 0.427 499 T N 2.179 116.705 114.554 -0.047 0.000 2.792 499 T HA 0.313 3.681 4.350 -1.636 0.000 0.280 499 T C -1.048 173.568 174.700 -0.141 0.000 0.990 499 T CA -0.638 61.450 62.100 -0.020 0.000 0.960 499 T CB 0.410 69.262 68.868 -0.025 0.000 0.939 499 T HN 0.320 nan 8.240 nan 0.000 0.439 500 W N 2.643 123.936 121.300 -0.011 0.000 2.551 500 W HA 0.763 4.434 4.660 -1.647 0.000 0.330 500 W C -0.213 176.311 176.519 0.008 0.000 1.063 500 W CA -0.830 56.503 57.345 -0.020 0.000 1.222 500 W CB 1.105 30.554 29.460 -0.018 0.000 1.349 500 W HN 0.518 nan 8.180 nan 0.000 0.536 501 I N 2.944 123.648 120.570 0.223 0.000 2.656 501 I HA 0.506 3.694 4.170 -1.636 0.000 0.292 501 I C -1.572 174.666 176.117 0.201 0.000 1.144 501 I CA -0.934 60.460 61.300 0.156 0.000 1.038 501 I CB 1.478 39.518 38.000 0.066 0.000 1.244 501 I HN 0.044 nan 8.210 nan 0.000 0.420 502 V N 6.792 126.852 119.914 0.243 0.000 2.384 502 V HA 0.381 3.520 4.120 -1.636 0.000 0.287 502 V C -0.493 175.768 176.094 0.278 0.000 1.020 502 V CA -0.418 62.086 62.300 0.341 0.000 0.850 502 V CB 1.262 33.461 31.823 0.627 0.000 0.987 502 V HN 0.782 nan 8.190 nan 0.000 0.436 503 C N 4.671 124.129 119.300 0.264 0.000 2.303 503 C HA 0.491 3.969 4.460 -1.636 0.000 0.326 503 C C 0.393 175.554 174.990 0.286 0.000 1.285 503 C CA -0.967 58.206 59.018 0.257 0.000 1.675 503 C CB -0.092 27.866 27.740 0.363 0.000 2.289 503 C HN 0.892 nan 8.230 nan 0.000 0.512 504 N N 2.264 121.103 118.700 0.233 0.000 2.443 504 N HA 0.726 4.484 4.740 -1.636 0.000 0.269 504 N C -1.146 174.462 175.510 0.164 0.000 0.985 504 N CA -0.364 52.754 53.050 0.113 0.000 0.921 504 N CB 1.196 39.635 38.487 -0.081 0.000 1.195 504 N HN 0.696 nan 8.380 nan 0.000 0.492 505 F N -0.992 119.037 119.950 0.132 0.000 2.608 505 F HA 0.545 4.078 4.527 -1.657 0.000 0.309 505 F C -0.338 175.523 175.800 0.102 0.000 1.103 505 F CA -1.146 56.910 58.000 0.093 0.000 0.954 505 F CB 0.787 39.843 39.000 0.094 0.000 1.267 505 F HN 0.094 nan 8.300 nan 0.000 0.444 506 S N 1.753 117.620 115.700 0.278 0.000 2.562 506 S HA 0.589 4.077 4.470 -1.636 0.000 0.281 506 S C -0.043 174.673 174.600 0.193 0.000 1.333 506 S CA -0.186 58.130 58.200 0.192 0.000 1.052 506 S CB 0.994 64.294 63.200 0.166 0.000 0.884 506 S HN 0.914 nan 8.310 nan 0.000 0.506 507 V N 0.164 120.136 119.914 0.097 0.000 3.167 507 V HA 0.696 3.835 4.120 -1.636 0.000 0.310 507 V C -0.952 175.242 176.094 0.167 0.000 1.207 507 V CA -1.183 61.188 62.300 0.119 0.000 1.059 507 V CB 1.779 33.526 31.823 -0.127 0.000 1.079 507 V HN 0.553 nan 8.190 nan 0.000 0.446 508 D N 0.455 120.999 120.400 0.240 0.000 2.387 508 D HA 0.642 4.301 4.640 -1.636 0.000 0.255 508 D C -0.813 175.658 176.300 0.286 0.000 1.081 508 D CA 0.216 54.348 54.000 0.219 0.000 0.994 508 D CB 0.957 41.866 40.800 0.181 0.000 1.127 508 D HN 0.867 nan 8.370 nan 0.000 0.513 509 H N 0.553 119.689 119.070 0.111 0.000 3.153 509 H HA 0.033 3.607 4.556 -1.636 0.000 0.323 509 H C -0.378 174.982 175.328 0.055 0.000 1.096 509 H CA -0.320 55.783 56.048 0.092 0.000 1.385 509 H CB 1.438 31.243 29.762 0.072 0.000 2.027 509 H HN 0.190 nan 8.280 nan 0.000 0.499 510 D N 2.031 122.427 120.400 -0.006 0.000 2.221 510 D HA -0.098 3.561 4.640 -1.636 0.000 0.204 510 D C 1.400 177.775 176.300 0.125 0.000 0.982 510 D CA 1.364 55.388 54.000 0.039 0.000 0.857 510 D CB 0.297 41.075 40.800 -0.036 0.000 0.934 510 D HN 0.345 nan 8.370 nan 0.000 0.475 511 S N -0.511 115.378 115.700 0.315 0.000 2.522 511 S HA 0.153 3.642 4.470 -1.636 0.000 0.227 511 S C 1.137 175.766 174.600 0.049 0.000 0.986 511 S CA 0.401 58.711 58.200 0.182 0.000 0.929 511 S CB 0.482 63.804 63.200 0.204 0.000 0.769 511 S HN 0.302 nan 8.310 nan 0.000 0.529 512 A N 2.576 125.438 122.820 0.069 0.000 3.258 512 A HA 0.483 3.821 4.320 -1.636 0.000 0.318 512 A C -2.765 174.836 177.584 0.029 0.000 0.990 512 A CA -1.278 50.726 52.037 -0.056 0.000 0.885 512 A CB 0.369 19.308 19.000 -0.101 0.000 1.090 512 A HN 0.149 nan 8.150 nan 0.000 0.479 513 P HA 0.353 nan 4.420 nan 0.000 0.276 513 P C 0.259 177.591 177.300 0.054 0.000 1.252 513 P CA -0.313 62.817 63.100 0.049 0.000 0.802 513 P CB 0.845 32.564 31.700 0.033 0.000 1.035 514 L N 1.515 122.780 121.223 0.070 0.000 2.517 514 L HA -0.049 3.309 4.340 -1.636 0.000 0.294 514 L C 1.137 178.042 176.870 0.058 0.000 1.264 514 L CA 0.844 55.730 54.840 0.076 0.000 0.839 514 L CB -0.586 41.516 42.059 0.071 0.000 1.098 514 L HN 0.669 nan 8.230 nan 0.000 0.525 515 N N -0.879 117.860 118.700 0.065 0.000 2.853 515 N HA 0.218 3.976 4.740 -1.636 0.000 0.258 515 N C -0.369 175.171 175.510 0.050 0.000 1.444 515 N CA -0.908 52.172 53.050 0.049 0.000 0.837 515 N CB 0.489 39.004 38.487 0.047 0.000 1.489 515 N HN 0.463 nan 8.380 nan 0.000 0.529 516 N N -0.388 118.335 118.700 0.037 0.000 2.336 516 N HA 0.086 3.845 4.740 -1.636 0.000 0.189 516 N C 0.324 175.853 175.510 0.031 0.000 1.113 516 N CA 0.177 53.246 53.050 0.033 0.000 0.858 516 N CB 0.132 38.633 38.487 0.024 0.000 0.970 516 N HN 0.559 nan 8.380 nan 0.000 0.471 517 R N -0.579 119.943 120.500 0.037 0.000 2.146 517 R HA 0.298 3.656 4.340 -1.636 0.000 0.206 517 R C -0.008 176.311 176.300 0.031 0.000 1.049 517 R CA 0.401 56.519 56.100 0.030 0.000 1.029 517 R CB 0.356 30.676 30.300 0.034 0.000 0.949 517 R HN 0.119 nan 8.270 nan 0.000 0.471 518 C N 1.138 120.468 119.300 0.051 0.000 2.456 518 C HA 0.485 3.963 4.460 -1.636 0.000 0.325 518 C C 0.270 175.292 174.990 0.054 0.000 1.217 518 C CA -1.130 57.917 59.018 0.047 0.000 1.687 518 C CB 1.941 29.727 27.740 0.078 0.000 2.270 518 C HN 0.048 nan 8.230 nan 0.000 0.499 519 V N 3.072 123.009 119.914 0.039 0.000 2.555 519 V HA 0.253 3.392 4.120 -1.636 0.000 0.286 519 V C 0.457 176.591 176.094 0.066 0.000 1.044 519 V CA -0.059 62.277 62.300 0.060 0.000 1.026 519 V CB 0.618 32.483 31.823 0.071 0.000 0.981 519 V HN 0.795 nan 8.190 nan 0.000 0.480 520 R N 4.509 125.058 120.500 0.081 0.000 2.242 520 R HA 0.541 3.900 4.340 -1.636 0.000 0.334 520 R C 0.045 176.391 176.300 0.077 0.000 1.071 520 R CA 0.263 56.415 56.100 0.087 0.000 0.922 520 R CB 0.236 30.598 30.300 0.103 0.000 1.023 520 R HN 0.874 nan 8.270 nan 0.000 0.458 521 A N 4.032 126.889 122.820 0.060 0.000 2.271 521 A HA 0.581 3.920 4.320 -1.636 0.000 0.288 521 A C -0.684 176.935 177.584 0.059 0.000 1.094 521 A CA -0.523 51.545 52.037 0.052 0.000 0.828 521 A CB 0.564 19.576 19.000 0.020 0.000 1.091 521 A HN 0.577 nan 8.150 nan 0.000 0.493 522 K N 0.818 121.252 120.400 0.057 0.000 2.345 522 K HA 0.594 3.933 4.320 -1.636 0.000 0.255 522 K C -0.733 175.901 176.600 0.057 0.000 0.934 522 K CA -0.170 56.159 56.287 0.070 0.000 0.801 522 K CB 1.509 34.053 32.500 0.074 0.000 1.137 522 K HN 0.769 nan 8.250 nan 0.000 0.424 523 I N -0.939 119.670 120.570 0.066 0.000 2.892 523 I HA 0.637 3.825 4.170 -1.636 0.000 0.306 523 I C -0.913 175.268 176.117 0.106 0.000 1.078 523 I CA -0.744 60.586 61.300 0.050 0.000 1.032 523 I CB 2.549 40.532 38.000 -0.027 0.000 1.229 523 I HN 0.359 nan 8.210 nan 0.000 0.435 524 N N 4.066 122.828 118.700 0.104 0.000 2.621 524 N HA 0.513 4.271 4.740 -1.636 0.000 0.271 524 N C -2.132 173.466 175.510 0.147 0.000 1.181 524 N CA -0.285 52.872 53.050 0.178 0.000 0.805 524 N CB 1.681 40.255 38.487 0.146 0.000 1.351 524 N HN 0.597 nan 8.380 nan 0.000 0.539 525 V N 1.075 121.055 119.914 0.110 0.000 2.823 525 V HA 1.005 4.143 4.120 -1.636 0.000 0.312 525 V C -0.357 175.672 176.094 -0.108 0.000 1.072 525 V CA -0.820 61.456 62.300 -0.041 0.000 0.937 525 V CB 1.599 33.399 31.823 -0.038 0.000 1.013 525 V HN 0.798 nan 8.190 nan 0.000 0.430 526 A N 4.211 126.845 122.820 -0.310 0.000 2.486 526 A HA 0.878 4.217 4.320 -1.636 0.000 0.300 526 A C -1.049 176.392 177.584 -0.238 0.000 1.048 526 A CA -0.531 51.316 52.037 -0.315 0.000 0.696 526 A CB 1.998 20.539 19.000 -0.764 0.000 1.278 526 A HN 0.837 nan 8.150 nan 0.000 0.405 527 M N 3.001 122.549 119.600 -0.087 0.000 2.181 527 M HA 0.618 4.117 4.480 -1.636 0.000 0.323 527 M C -1.858 174.438 176.300 -0.006 0.000 1.004 527 M CA -0.582 54.667 55.300 -0.085 0.000 0.941 527 M CB 0.653 33.039 32.600 -0.355 0.000 1.579 527 M HN 0.612 nan 8.290 nan 0.000 0.427 528 I N 4.534 125.113 120.570 0.015 0.000 2.389 528 I HA 0.430 3.619 4.170 -1.636 0.000 0.288 528 I C -1.067 175.093 176.117 0.071 0.000 0.999 528 I CA -0.619 60.712 61.300 0.050 0.000 1.129 528 I CB 1.579 39.596 38.000 0.029 0.000 1.288 528 I HN 0.648 nan 8.210 nan 0.000 0.444 529 C N 4.706 124.075 119.300 0.115 0.000 2.563 529 C HA 0.616 4.094 4.460 -1.636 0.000 0.314 529 C C -0.303 174.767 174.990 0.132 0.000 1.199 529 C CA -0.716 58.370 59.018 0.112 0.000 1.564 529 C CB 1.503 29.316 27.740 0.121 0.000 2.173 529 C HN 0.685 nan 8.230 nan 0.000 0.485 530 Q N 0.632 120.487 119.800 0.091 0.000 2.372 530 Q HA 0.523 3.881 4.340 -1.636 0.000 0.273 530 Q C -1.020 175.024 176.000 0.073 0.000 1.078 530 Q CA -0.288 55.572 55.803 0.095 0.000 0.806 530 Q CB 2.442 31.218 28.738 0.063 0.000 1.332 530 Q HN 0.716 nan 8.270 nan 0.000 0.435 531 T N 2.666 117.276 114.554 0.093 0.000 2.744 531 T HA 0.415 3.783 4.350 -1.636 0.000 0.291 531 T C -0.181 174.564 174.700 0.075 0.000 0.957 531 T CA -0.507 61.629 62.100 0.061 0.000 1.002 531 T CB 0.251 69.156 68.868 0.061 0.000 0.919 531 T HN 0.281 nan 8.240 nan 0.000 0.468 532 L N 3.931 125.183 121.223 0.048 0.000 2.264 532 L HA 0.538 3.896 4.340 -1.636 0.000 0.289 532 L C -0.346 176.564 176.870 0.066 0.000 1.044 532 L CA -0.950 53.922 54.840 0.053 0.000 0.807 532 L CB 1.015 43.093 42.059 0.031 0.000 1.192 532 L HN 0.347 nan 8.230 nan 0.000 0.425 533 V N 1.870 121.840 119.914 0.093 0.000 2.459 533 V HA 0.456 3.594 4.120 -1.636 0.000 0.295 533 V C -0.012 176.126 176.094 0.074 0.000 1.029 533 V CA -0.531 61.838 62.300 0.116 0.000 0.874 533 V CB 1.673 33.610 31.823 0.191 0.000 0.985 533 V HN 0.846 nan 8.190 nan 0.000 0.438 534 S N 4.620 120.357 115.700 0.061 0.000 2.718 534 S HA 0.554 4.042 4.470 -1.636 0.000 0.294 534 S C -2.764 171.859 174.600 0.039 0.000 1.157 534 S CA -1.538 56.687 58.200 0.041 0.000 1.121 534 S CB 1.191 64.407 63.200 0.027 0.000 1.015 534 S HN 0.536 nan 8.310 nan 0.000 0.479 535 P HA -0.007 nan 4.420 nan 0.000 0.271 535 P C -2.068 175.245 177.300 0.021 0.000 1.179 535 P CA -0.175 62.941 63.100 0.025 0.000 0.766 535 P CB -0.302 31.407 31.700 0.014 0.000 0.789 536 P HA 0.240 nan 4.420 nan 0.000 0.332 536 P C -0.572 176.734 177.300 0.009 0.000 1.298 536 P CA -0.071 63.038 63.100 0.015 0.000 0.755 536 P CB 0.186 31.895 31.700 0.016 0.000 1.465 537 E N -0.618 119.586 120.200 0.007 0.000 2.029 537 E HA 0.488 3.856 4.350 -1.636 0.000 0.276 537 E C 0.793 177.395 176.600 0.004 0.000 1.163 537 E CA -0.011 56.391 56.400 0.004 0.000 0.909 537 E CB -1.127 28.574 29.700 0.003 0.000 1.046 537 E HN 0.834 nan 8.360 nan 0.000 0.406 538 G N 2.316 111.118 108.800 0.003 0.000 2.475 538 G HA2 -0.236 2.742 3.960 -1.636 0.000 0.223 538 G HA3 -0.236 2.742 3.960 -1.636 0.000 0.223 538 G C 0.400 175.301 174.900 0.002 0.000 1.201 538 G CA -0.010 45.091 45.100 0.002 0.000 0.962 538 G HN 0.715 nan 8.290 nan 0.000 0.586 539 N N 1.673 120.374 118.700 0.001 0.000 2.279 539 N HA 0.222 3.980 4.740 -1.636 0.000 0.226 539 N C 0.673 176.183 175.510 0.001 0.000 1.126 539 N CA 0.336 53.386 53.050 -0.000 0.000 0.846 539 N CB 0.492 38.978 38.487 -0.001 0.000 1.050 539 N HN 0.577 nan 8.380 nan 0.000 0.502 540 Q N 0.081 119.883 119.800 0.003 0.000 2.317 540 Q HA 0.197 3.556 4.340 -1.636 0.000 0.229 540 Q C -0.164 175.840 176.000 0.006 0.000 0.984 540 Q CA -0.387 55.418 55.803 0.004 0.000 0.911 540 Q CB 1.028 29.769 28.738 0.006 0.000 1.217 540 Q HN 0.094 nan 8.270 nan 0.000 0.501 541 E N 0.571 120.776 120.200 0.009 0.000 2.392 541 E HA 0.085 3.453 4.350 -1.636 0.000 0.259 541 E C -0.376 176.239 176.600 0.026 0.000 1.108 541 E CA -0.257 56.151 56.400 0.014 0.000 0.916 541 E CB 0.487 30.197 29.700 0.017 0.000 0.989 541 E HN 0.299 nan 8.360 nan 0.000 0.432 542 I N 2.632 123.226 120.570 0.039 0.000 2.741 542 I HA -0.077 3.111 4.170 -1.636 0.000 0.288 542 I C 0.681 176.843 176.117 0.076 0.000 1.192 542 I CA 0.667 62.010 61.300 0.071 0.000 1.426 542 I CB -0.888 37.187 38.000 0.124 0.000 1.367 542 I HN 0.447 nan 8.210 nan 0.000 0.563 543 S N 7.225 122.958 115.700 0.055 0.000 2.758 543 S HA 0.467 3.955 4.470 -1.636 0.000 0.292 543 S C 0.856 175.473 174.600 0.029 0.000 1.131 543 S CA -0.871 57.351 58.200 0.036 0.000 0.997 543 S CB 1.479 64.688 63.200 0.015 0.000 1.111 543 S HN 0.554 nan 8.310 nan 0.000 0.552 544 R N -0.034 120.464 120.500 -0.002 0.000 2.369 544 R HA 0.037 3.395 4.340 -1.636 0.000 0.200 544 R C -0.203 176.078 176.300 -0.032 0.000 1.046 544 R CA 0.604 56.683 56.100 -0.034 0.000 1.057 544 R CB -0.370 29.895 30.300 -0.060 0.000 0.888 544 R HN 0.579 nan 8.270 nan 0.000 0.474 545 D N -0.834 119.559 120.400 -0.012 0.000 2.369 545 D HA 0.031 3.689 4.640 -1.636 0.000 0.211 545 D C 0.500 176.800 176.300 -0.001 0.000 1.077 545 D CA 0.346 54.338 54.000 -0.013 0.000 0.842 545 D CB 0.352 41.147 40.800 -0.010 0.000 0.947 545 D HN 0.083 nan 8.370 nan 0.000 0.509 546 N N 0.422 119.130 118.700 0.014 0.000 2.205 546 N HA 0.146 3.905 4.740 -1.636 0.000 0.201 546 N C 0.371 175.902 175.510 0.036 0.000 1.128 546 N CA 0.023 53.092 53.050 0.031 0.000 0.867 546 N CB 1.477 39.996 38.487 0.053 0.000 0.996 546 N HN 0.349 nan 8.380 nan 0.000 0.503 547 I N -1.975 118.599 120.570 0.007 0.000 2.569 547 I HA 0.656 3.845 4.170 -1.636 0.000 0.296 547 I C -1.118 174.974 176.117 -0.042 0.000 1.028 547 I CA -1.239 60.052 61.300 -0.015 0.000 1.082 547 I CB 2.196 40.152 38.000 -0.073 0.000 1.264 547 I HN -0.308 nan 8.210 nan 0.000 0.429 548 L N 6.168 127.369 121.223 -0.037 0.000 2.464 548 L HA 0.550 3.908 4.340 -1.636 0.000 0.266 548 L C -1.401 175.443 176.870 -0.045 0.000 0.965 548 L CA -0.151 54.662 54.840 -0.045 0.000 0.833 548 L CB 1.726 43.772 42.059 -0.022 0.000 1.296 548 L HN 0.984 nan 8.230 nan 0.000 0.405 549 C N 5.049 124.308 119.300 -0.069 0.000 2.273 549 C HA 0.513 3.992 4.460 -1.636 0.000 0.328 549 C C 0.012 174.978 174.990 -0.040 0.000 1.275 549 C CA -0.634 58.351 59.018 -0.055 0.000 1.704 549 C CB -0.160 27.530 27.740 -0.082 0.000 2.326 549 C HN 0.835 nan 8.230 nan 0.000 0.517 550 K N 5.863 126.261 120.400 -0.003 0.000 2.248 550 K HA 0.570 3.909 4.320 -1.636 0.000 0.281 550 K C -0.791 175.824 176.600 0.026 0.000 1.054 550 K CA 0.035 56.330 56.287 0.014 0.000 0.903 550 K CB 0.953 33.466 32.500 0.022 0.000 1.077 550 K HN 0.661 nan 8.250 nan 0.000 0.474 551 I N 1.770 122.362 120.570 0.038 0.000 2.474 551 I HA 0.231 3.419 4.170 -1.636 0.000 0.294 551 I C -0.205 175.957 176.117 0.076 0.000 1.005 551 I CA -0.558 60.773 61.300 0.052 0.000 1.113 551 I CB 2.316 40.341 38.000 0.043 0.000 1.289 551 I HN 0.423 nan 8.210 nan 0.000 0.436 552 T N 4.898 119.493 114.554 0.070 0.000 2.840 552 T HA 0.358 3.727 4.350 -1.636 0.000 0.287 552 T C -1.395 173.366 174.700 0.102 0.000 0.991 552 T CA -0.428 61.715 62.100 0.072 0.000 0.964 552 T CB 0.715 69.598 68.868 0.026 0.000 0.954 552 T HN 0.357 nan 8.240 nan 0.000 0.438 553 Y N 4.722 125.021 120.300 -0.002 0.000 2.331 553 Y HA 0.618 5.211 4.550 0.072 0.000 0.334 553 Y C -0.734 175.180 175.900 0.022 0.000 0.960 553 Y CA -0.972 57.123 58.100 -0.008 0.000 1.130 553 Y CB 0.946 39.417 38.460 0.019 0.000 1.164 553 Y HN 0.496 nan 8.280 nan 0.000 0.458 554 V N 2.717 122.352 119.914 -0.465 0.000 2.680 554 V HA 1.022 4.160 4.120 -1.636 0.000 0.309 554 V C -0.751 175.066 176.094 -0.462 0.000 1.052 554 V CA -0.680 61.446 62.300 -0.291 0.000 0.908 554 V CB 1.161 32.971 31.823 -0.022 0.000 1.001 554 V HN 1.084 nan 8.190 nan 0.000 0.431 555 A N 3.539 126.192 122.820 -0.279 0.000 2.381 555 A HA 0.749 4.088 4.320 -1.636 0.000 0.299 555 A C -0.671 176.880 177.584 -0.054 0.000 1.049 555 A CA -0.693 51.233 52.037 -0.186 0.000 0.715 555 A CB 1.102 20.002 19.000 -0.167 0.000 1.222 555 A HN 0.868 nan 8.150 nan 0.000 0.428 556 N N 1.967 120.669 118.700 0.004 0.000 2.524 556 N HA 0.452 4.211 4.740 -1.636 0.000 0.261 556 N C -1.350 174.178 175.510 0.029 0.000 0.998 556 N CA -0.175 52.883 53.050 0.014 0.000 0.915 556 N CB 2.168 40.665 38.487 0.016 0.000 1.187 556 N HN 0.335 nan 8.380 nan 0.000 0.507 557 V N 2.209 122.143 119.914 0.033 0.000 2.540 557 V HA 0.292 3.430 4.120 -1.636 0.000 0.302 557 V C 0.082 176.189 176.094 0.022 0.000 1.035 557 V CA -0.949 61.376 62.300 0.042 0.000 0.873 557 V CB 2.100 33.968 31.823 0.076 0.000 0.992 557 V HN 0.550 nan 8.190 nan 0.000 0.428 558 N N 5.903 124.618 118.700 0.025 0.000 2.462 558 N HA 0.348 4.106 4.740 -1.636 0.000 0.242 558 N C -1.928 173.604 175.510 0.037 0.000 1.010 558 N CA -2.085 50.977 53.050 0.021 0.000 0.939 558 N CB 2.096 40.600 38.487 0.027 0.000 1.127 558 N HN 0.253 nan 8.380 nan 0.000 0.509 559 P HA 0.060 nan 4.420 nan 0.000 0.225 559 P C 0.265 177.637 177.300 0.120 0.000 1.148 559 P CA 0.692 63.847 63.100 0.092 0.000 0.779 559 P CB -0.114 31.636 31.700 0.083 0.000 0.780 560 G N -1.720 107.133 108.800 0.088 0.000 2.787 560 G HA2 0.226 3.204 3.960 -1.636 0.000 0.685 560 G HA3 0.226 3.204 3.960 -1.636 0.000 0.685 560 G C 0.369 175.351 174.900 0.138 0.000 1.437 560 G CA -0.316 44.845 45.100 0.102 0.000 0.872 560 G HN 0.564 nan 8.290 nan 0.000 0.566 561 G N -0.292 108.595 108.800 0.145 0.000 2.574 561 G HA2 0.094 3.073 3.960 -1.636 0.000 0.286 561 G HA3 0.094 3.073 3.960 -1.636 0.000 0.286 561 G C 0.237 175.298 174.900 0.268 0.000 1.212 561 G CA 1.500 46.719 45.100 0.197 0.000 0.979 561 G HN 2.444 nan 8.290 nan 0.000 0.557 562 W N 0.394 121.757 121.300 0.105 0.000 3.256 562 W HA 0.702 4.384 4.660 -1.629 0.000 0.324 562 W C -0.313 176.278 176.519 0.120 0.000 1.196 562 W CA 0.316 57.709 57.345 0.080 0.000 1.206 562 W CB 1.375 30.869 29.460 0.056 0.000 1.385 562 W HN 1.522 nan 8.180 nan 0.000 0.522 563 A N 5.162 127.578 122.820 -0.673 0.000 2.604 563 A HA 0.765 4.103 4.320 -1.636 0.000 0.295 563 A C -2.979 173.806 177.584 -1.332 0.000 1.067 563 A CA -1.397 50.250 52.037 -0.651 0.000 0.683 563 A CB 1.317 20.108 19.000 -0.348 0.000 1.281 563 A HN 0.303 nan 8.150 nan 0.000 0.407 564 P HA 0.288 nan 4.420 nan 0.000 0.264 564 P C 1.015 177.994 177.300 -0.535 0.000 1.193 564 P CA 0.717 63.419 63.100 -0.663 0.000 0.763 564 P CB 0.979 32.537 31.700 -0.237 0.000 0.810 565 A N 3.725 126.291 122.820 -0.424 0.000 1.873 565 A HA -0.241 3.097 4.320 -1.636 0.000 0.218 565 A C 2.260 179.690 177.584 -0.257 0.000 1.193 565 A CA 2.580 54.426 52.037 -0.319 0.000 0.629 565 A CB -1.734 17.137 19.000 -0.215 0.000 0.826 565 A HN 0.611 nan 8.150 nan 0.000 0.447 566 S N -0.631 114.953 115.700 -0.192 0.000 2.383 566 S HA -0.130 3.359 4.470 -1.636 0.000 0.229 566 S C 1.764 176.262 174.600 -0.171 0.000 1.030 566 S CA 1.512 59.626 58.200 -0.143 0.000 1.002 566 S CB -0.936 62.210 63.200 -0.090 0.000 0.829 566 S HN 0.260 nan 8.310 nan 0.000 0.467 567 V N 1.984 121.758 119.914 -0.233 0.000 2.307 567 V HA -0.077 3.062 4.120 -1.636 0.000 0.245 567 V C 2.577 178.434 176.094 -0.395 0.000 1.045 567 V CA 1.824 63.959 62.300 -0.275 0.000 1.024 567 V CB -0.754 30.879 31.823 -0.317 0.000 0.651 567 V HN 0.471 nan 8.190 nan 0.000 0.449 568 L N -0.696 120.202 121.223 -0.541 0.000 2.131 568 L HA -0.181 3.177 4.340 -1.636 0.000 0.210 568 L C 2.667 179.372 176.870 -0.276 0.000 1.092 568 L CA 1.600 56.106 54.840 -0.556 0.000 0.759 568 L CB -0.474 41.247 42.059 -0.563 0.000 0.903 568 L HN 0.223 nan 8.230 nan 0.000 0.435 569 R N -0.688 119.689 120.500 -0.205 0.000 2.153 569 R HA 0.000 3.359 4.340 -1.636 0.000 0.218 569 R C 2.332 178.594 176.300 -0.062 0.000 1.072 569 R CA 0.937 56.971 56.100 -0.110 0.000 0.990 569 R CB -0.199 30.040 30.300 -0.103 0.000 0.889 569 R HN 0.316 nan 8.270 nan 0.000 0.452 570 A N 0.603 123.375 122.820 -0.080 0.000 1.970 570 A HA -0.067 3.272 4.320 -1.636 0.000 0.216 570 A C 2.184 179.763 177.584 -0.009 0.000 1.170 570 A CA 1.166 53.182 52.037 -0.035 0.000 0.645 570 A CB -0.323 18.654 19.000 -0.037 0.000 0.816 570 A HN 0.236 nan 8.150 nan 0.000 0.447 571 V N -2.473 117.423 119.914 -0.030 0.000 2.488 571 V HA 0.062 3.200 4.120 -1.636 0.000 0.246 571 V C 2.407 178.519 176.094 0.030 0.000 1.046 571 V CA 1.601 63.910 62.300 0.014 0.000 1.053 571 V CB -1.180 30.674 31.823 0.052 0.000 0.679 571 V HN 0.456 nan 8.190 nan 0.000 0.458 572 A N 0.840 123.693 122.820 0.055 0.000 1.873 572 A HA -0.259 3.080 4.320 -1.636 0.000 0.218 572 A C 2.332 180.063 177.584 0.245 0.000 1.193 572 A CA 2.544 54.712 52.037 0.219 0.000 0.629 572 A CB -0.796 18.348 19.000 0.241 0.000 0.826 572 A HN 0.600 nan 8.150 nan 0.000 0.447 573 K N -1.177 119.304 120.400 0.135 0.000 2.211 573 K HA -0.145 3.193 4.320 -1.636 0.000 0.204 573 K C 2.371 179.029 176.600 0.097 0.000 1.047 573 K CA 1.487 57.840 56.287 0.109 0.000 0.935 573 K CB -0.112 32.419 32.500 0.052 0.000 0.728 573 K HN 0.505 nan 8.250 nan 0.000 0.452 574 R N 0.639 121.185 120.500 0.076 0.000 2.066 574 R HA -0.064 3.294 4.340 -1.636 0.000 0.224 574 R C 1.662 178.006 176.300 0.073 0.000 1.122 574 R CA 1.075 57.213 56.100 0.063 0.000 0.974 574 R CB 0.242 30.571 30.300 0.048 0.000 0.871 574 R HN 0.046 nan 8.270 nan 0.000 0.435 575 E N -0.336 119.891 120.200 0.046 0.000 2.170 575 E HA -0.124 3.245 4.350 -1.636 0.000 0.191 575 E C 1.819 178.443 176.600 0.040 0.000 0.981 575 E CA 0.899 57.298 56.400 -0.001 0.000 0.830 575 E CB -0.142 29.486 29.700 -0.120 0.000 0.775 575 E HN 0.404 nan 8.360 nan 0.000 0.470 576 Y N 0.691 121.097 120.300 0.176 0.000 2.163 576 Y HA -0.073 3.506 4.550 -1.618 0.000 0.288 576 Y C -0.499 175.520 175.900 0.198 0.000 1.136 576 Y CA 1.205 59.460 58.100 0.259 0.000 1.147 576 Y CB -1.608 36.999 38.460 0.244 0.000 0.987 576 Y HN 0.138 nan 8.280 nan 0.000 0.509 577 P HA -0.197 nan 4.420 nan 0.000 0.215 577 P C 1.396 178.743 177.300 0.078 0.000 1.157 577 P CA 1.953 65.116 63.100 0.105 0.000 0.863 577 P CB -0.060 31.681 31.700 0.067 0.000 0.787 578 K N -0.647 119.821 120.400 0.113 0.000 2.044 578 K HA -0.216 3.123 4.320 -1.636 0.000 0.210 578 K C 2.085 178.781 176.600 0.160 0.000 1.049 578 K CA 1.658 58.012 56.287 0.112 0.000 0.927 578 K CB -0.744 31.823 32.500 0.111 0.000 0.713 578 K HN 0.019 nan 8.250 nan 0.000 0.443 579 F N 1.413 121.416 119.950 0.088 0.000 2.126 579 F HA -0.156 3.360 4.527 -1.684 0.000 0.299 579 F C 1.628 177.512 175.800 0.139 0.000 1.096 579 F CA 1.309 59.394 58.000 0.141 0.000 1.255 579 F CB -0.415 38.654 39.000 0.114 0.000 0.997 579 F HN -0.014 nan 8.300 nan 0.000 0.479 580 L N 0.290 121.111 121.223 -0.671 0.000 2.093 580 L HA -0.157 3.201 4.340 -1.636 0.000 0.208 580 L C 2.681 179.400 176.870 -0.251 0.000 1.085 580 L CA 1.671 56.054 54.840 -0.763 0.000 0.755 580 L CB -0.639 41.165 42.059 -0.424 0.000 0.904 580 L HN 0.192 nan 8.230 nan 0.000 0.435 581 K N 0.225 120.566 120.400 -0.097 0.000 2.026 581 K HA -0.226 3.112 4.320 -1.636 0.000 0.208 581 K C 2.363 178.959 176.600 -0.006 0.000 1.048 581 K CA 1.364 57.648 56.287 -0.005 0.000 0.929 581 K CB -0.051 32.455 32.500 0.009 0.000 0.713 581 K HN 0.055 nan 8.250 nan 0.000 0.439 582 R N -0.432 120.089 120.500 0.035 0.000 2.075 582 R HA -0.134 3.224 4.340 -1.636 0.000 0.232 582 R C 2.279 178.639 176.300 0.101 0.000 1.126 582 R CA 1.582 57.741 56.100 0.099 0.000 0.963 582 R CB -0.337 30.076 30.300 0.187 0.000 0.858 582 R HN 0.306 nan 8.270 nan 0.000 0.435 583 F N 1.459 121.347 119.950 -0.105 0.000 2.146 583 F HA -0.146 3.419 4.527 -1.602 0.000 0.298 583 F C 2.235 177.886 175.800 -0.250 0.000 1.096 583 F CA 1.978 59.827 58.000 -0.253 0.000 1.275 583 F CB -0.573 38.065 39.000 -0.603 0.000 1.008 583 F HN 0.063 nan 8.300 nan 0.000 0.480 584 T N -2.812 111.473 114.554 -0.449 0.000 2.867 584 T HA -0.105 3.263 4.350 -1.636 0.000 0.268 584 T C 2.140 176.598 174.700 -0.403 0.000 1.057 584 T CA 1.391 63.177 62.100 -0.524 0.000 1.136 584 T CB -0.766 67.887 68.868 -0.358 0.000 0.874 584 T HN 0.254 nan 8.240 nan 0.000 0.466 585 S N 0.457 116.018 115.700 -0.231 0.000 2.371 585 S HA 0.038 3.526 4.470 -1.636 0.000 0.224 585 S C 1.545 176.031 174.600 -0.190 0.000 1.029 585 S CA 0.702 58.804 58.200 -0.163 0.000 0.978 585 S CB -0.620 62.543 63.200 -0.061 0.000 0.833 585 S HN 0.640 nan 8.310 nan 0.000 0.466 586 Y N 2.556 122.684 120.300 -0.287 0.000 2.114 586 Y HA -0.233 3.335 4.550 -1.635 0.000 0.282 586 Y C 2.109 177.735 175.900 -0.458 0.000 1.165 586 Y CA 1.528 59.460 58.100 -0.280 0.000 1.148 586 Y CB -0.590 37.747 38.460 -0.205 0.000 0.972 586 Y HN 0.040 nan 8.280 nan 0.000 0.504 587 V N 0.605 120.136 119.914 -0.639 0.000 2.427 587 V HA -0.323 2.816 4.120 -1.636 0.000 0.248 587 V C 2.235 177.942 176.094 -0.645 0.000 1.051 587 V CA 2.214 63.994 62.300 -0.867 0.000 1.048 587 V CB -0.752 30.569 31.823 -0.837 0.000 0.666 587 V HN 0.466 nan 8.190 nan 0.000 0.456 588 Q N -0.180 119.341 119.800 -0.465 0.000 2.135 588 Q HA -0.250 3.109 4.340 -1.636 0.000 0.204 588 Q C 2.252 178.058 176.000 -0.323 0.000 0.981 588 Q CA 1.864 57.464 55.803 -0.338 0.000 0.856 588 Q CB -0.172 28.413 28.738 -0.254 0.000 0.902 588 Q HN 0.729 nan 8.270 nan 0.000 0.425 589 E N 0.314 120.294 120.200 -0.367 0.000 2.107 589 E HA -0.114 3.254 4.350 -1.636 0.000 0.191 589 E C 1.795 178.189 176.600 -0.343 0.000 0.982 589 E CA 0.588 56.802 56.400 -0.311 0.000 0.809 589 E CB 0.125 29.660 29.700 -0.275 0.000 0.756 589 E HN 0.110 nan 8.360 nan 0.000 0.459 590 K N 0.288 120.377 120.400 -0.519 0.000 2.365 590 K HA -0.004 3.334 4.320 -1.636 0.000 0.197 590 K C 2.033 178.491 176.600 -0.237 0.000 1.042 590 K CA 1.203 57.245 56.287 -0.408 0.000 0.987 590 K CB 0.229 32.377 32.500 -0.586 0.000 0.779 590 K HN 0.256 nan 8.250 nan 0.000 0.484 591 T N -2.184 112.204 114.554 -0.277 0.000 2.990 591 T HA 0.287 3.656 4.350 -1.636 0.000 0.250 591 T C 0.941 175.559 174.700 -0.136 0.000 1.041 591 T CA -0.100 61.898 62.100 -0.171 0.000 1.010 591 T CB 0.092 68.838 68.868 -0.204 0.000 1.003 591 T HN 0.044 nan 8.240 nan 0.000 0.499 592 A N 1.366 124.095 122.820 -0.151 0.000 2.580 592 A HA 0.446 3.784 4.320 -1.636 0.000 0.244 592 A C 1.774 179.311 177.584 -0.079 0.000 1.045 592 A CA 0.479 52.447 52.037 -0.113 0.000 0.761 592 A CB -1.336 17.596 19.000 -0.114 0.000 0.962 592 A HN 1.579 nan 8.150 nan 0.000 0.512 593 G N 2.140 110.903 108.800 -0.063 0.000 2.233 593 G HA2 -0.279 2.699 3.960 -1.636 0.000 0.270 593 G HA3 -0.279 2.699 3.960 -1.636 0.000 0.270 593 G C 0.256 175.136 174.900 -0.034 0.000 1.011 593 G CA 1.177 46.252 45.100 -0.042 0.000 0.762 593 G HN 0.905 nan 8.290 nan 0.000 0.511 594 K N 0.158 120.534 120.400 -0.040 0.000 2.123 594 K HA 0.502 3.840 4.320 -1.636 0.000 0.248 594 K C -2.283 174.306 176.600 -0.019 0.000 0.969 594 K CA -2.113 54.159 56.287 -0.026 0.000 0.882 594 K CB 1.170 33.653 32.500 -0.027 0.000 1.080 594 K HN -0.055 nan 8.250 nan 0.000 0.441 595 P HA 0.011 nan 4.420 nan 0.000 0.268 595 P C -0.619 176.686 177.300 0.009 0.000 1.208 595 P CA 0.209 63.318 63.100 0.014 0.000 0.777 595 P CB 0.346 32.058 31.700 0.019 0.000 0.875 596 I N 2.224 122.822 120.570 0.047 0.000 2.342 596 I HA 0.143 3.331 4.170 -1.636 0.000 0.291 596 I C 0.238 176.390 176.117 0.057 0.000 1.010 596 I CA -0.734 60.572 61.300 0.011 0.000 1.308 596 I CB 0.724 38.765 38.000 0.068 0.000 1.400 596 I HN 0.154 nan 8.210 nan 0.000 0.488 597 L N 8.512 129.688 121.223 -0.078 0.000 2.288 597 L HA 0.432 3.790 4.340 -1.636 0.000 0.283 597 L C -0.523 176.284 176.870 -0.105 0.000 1.072 597 L CA 0.208 54.996 54.840 -0.086 0.000 0.862 597 L CB -0.331 41.556 42.059 -0.286 0.000 1.245 597 L HN 0.259 nan 8.230 nan 0.000 0.432 598 F N 0.000 119.971 119.950 0.036 0.000 2.286 598 F HA 0.000 3.547 4.527 -1.634 0.000 0.279 598 F CA 0.000 58.079 58.000 0.132 0.000 1.383 598 F CB 0.000 39.073 39.000 0.121 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574