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 3cc6_1_A DATA FIRST_RESID 415 DATA SEQUENCE GPQYGIARED VVLNRILGEG FFGEVYEGVY TNHKGEKINV AVKTCKKDCT DATA SEQUENCE LDNKEKFMSE AVIMKNLDHP HIVKLIGIIE EEPTWIIMEL YPYGELGHYL DATA SEQUENCE ERNKNSLKVL TLVLYSLQIC KAMAYLESIN CVHRDIAVRN ILVASPECVK DATA SEQUENCE LGDFGLSRYI XXXXXXXXXV TRLPIKWMSP ESINFRRFTT ASDVWMFAVC DATA SEQUENCE MWEILSFGKQ PFFWLENKDV IGVLEKGDRL PKPDLCPPVL YTLMTRCWDY DATA SEQUENCE DPSDRPRFTE LVCSLSDVYQ MEKDIAME 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 415 G HA2 0.000 nan 3.960 nan 0.000 0.244 415 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 415 G C 0.000 174.910 174.900 0.017 0.000 0.946 415 G CA 0.000 45.105 45.100 0.008 0.000 0.502 416 P HA 0.265 nan 4.420 nan 0.000 0.268 416 P C 0.073 177.405 177.300 0.054 0.000 1.208 416 P CA -0.364 62.747 63.100 0.018 0.000 0.777 416 P CB 0.778 32.478 31.700 0.001 0.000 0.875 417 Q N 0.774 120.605 119.800 0.051 0.000 2.263 417 Q HA -0.109 4.212 4.340 -0.032 0.000 0.289 417 Q C 0.118 176.198 176.000 0.133 0.000 1.061 417 Q CA 0.045 55.898 55.803 0.083 0.000 0.927 417 Q CB 0.225 29.002 28.738 0.065 0.000 1.154 417 Q HN 0.569 nan 8.270 nan 0.000 0.378 418 Y N 4.172 124.491 120.300 0.031 0.000 2.230 418 Y HA 0.304 4.825 4.550 -0.047 0.000 0.294 418 Y C 0.885 176.816 175.900 0.051 0.000 1.120 418 Y CA 1.068 59.190 58.100 0.037 0.000 1.129 418 Y CB -0.452 38.019 38.460 0.019 0.000 1.040 418 Y HN 0.714 nan 8.280 nan 0.000 0.519 419 G N 1.330 109.995 108.800 -0.225 0.000 2.667 419 G HA2 0.264 4.205 3.960 -0.032 0.000 0.250 419 G HA3 0.264 4.205 3.960 -0.032 0.000 0.250 419 G C -0.331 174.445 174.900 -0.205 0.000 1.212 419 G CA -0.572 44.322 45.100 -0.343 0.000 0.874 419 G HN 0.188 nan 8.290 nan 0.000 0.561 420 I N 0.908 121.353 120.570 -0.210 0.000 2.648 420 I HA 0.208 4.359 4.170 -0.032 0.000 0.284 420 I C 1.151 177.236 176.117 -0.052 0.000 1.153 420 I CA -0.569 60.656 61.300 -0.126 0.000 1.426 420 I CB 0.325 38.191 38.000 -0.222 0.000 1.381 420 I HN 0.476 nan 8.210 nan 0.000 0.571 421 A N 6.834 129.658 122.820 0.007 0.000 2.363 421 A HA 0.256 4.557 4.320 -0.032 0.000 0.270 421 A C 1.480 179.066 177.584 0.003 0.000 1.121 421 A CA -0.455 51.583 52.037 0.001 0.000 0.800 421 A CB 0.251 19.267 19.000 0.027 0.000 1.052 421 A HN 0.834 nan 8.150 nan 0.000 0.493 422 R N 0.828 121.287 120.500 -0.068 0.000 2.127 422 R HA -0.157 4.164 4.340 -0.032 0.000 0.238 422 R C 1.719 178.020 176.300 0.002 0.000 1.134 422 R CA 1.879 57.904 56.100 -0.124 0.000 0.975 422 R CB 0.003 30.092 30.300 -0.352 0.000 0.865 422 R HN 0.939 nan 8.270 nan 0.000 0.447 423 E N -0.056 120.146 120.200 0.003 0.000 2.268 423 E HA -0.186 4.146 4.350 -0.032 0.000 0.195 423 E C 0.494 177.135 176.600 0.069 0.000 0.995 423 E CA 0.987 57.407 56.400 0.033 0.000 0.836 423 E CB -0.155 29.551 29.700 0.010 0.000 0.763 423 E HN 0.387 nan 8.360 nan 0.000 0.491 424 D N 1.110 121.567 120.400 0.095 0.000 2.349 424 D HA 0.055 4.676 4.640 -0.032 0.000 0.224 424 D C -0.073 176.358 176.300 0.217 0.000 1.029 424 D CA 0.274 54.346 54.000 0.120 0.000 0.879 424 D CB 0.739 41.624 40.800 0.142 0.000 0.906 424 D HN 0.005 nan 8.370 nan 0.000 0.528 425 V N 1.722 121.783 119.914 0.246 0.000 2.378 425 V HA 0.211 4.312 4.120 -0.032 0.000 0.288 425 V C 0.108 176.343 176.094 0.235 0.000 1.016 425 V CA -0.716 61.752 62.300 0.280 0.000 0.840 425 V CB 2.299 34.350 31.823 0.381 0.000 0.994 425 V HN -0.267 nan 8.190 nan 0.000 0.431 426 V N 6.540 126.527 119.914 0.122 0.000 2.370 426 V HA 0.423 4.524 4.120 -0.032 0.000 0.283 426 V C 0.062 176.155 176.094 -0.001 0.000 1.023 426 V CA -0.528 61.813 62.300 0.070 0.000 0.857 426 V CB 1.608 33.455 31.823 0.040 0.000 0.985 426 V HN 0.628 nan 8.190 nan 0.000 0.443 427 L N 4.947 126.140 121.223 -0.051 0.000 2.331 427 L HA 0.420 4.741 4.340 -0.032 0.000 0.278 427 L C 0.833 177.668 176.870 -0.059 0.000 1.106 427 L CA -0.254 54.508 54.840 -0.130 0.000 0.824 427 L CB 0.680 42.558 42.059 -0.302 0.000 1.142 427 L HN 0.624 nan 8.230 nan 0.000 0.443 428 N N 2.573 121.258 118.700 -0.025 0.000 2.510 428 N HA 0.107 4.828 4.740 -0.032 0.000 0.186 428 N C 0.010 175.533 175.510 0.022 0.000 1.051 428 N CA 0.259 53.309 53.050 -0.001 0.000 0.877 428 N CB 0.639 39.127 38.487 0.002 0.000 1.183 428 N HN 0.637 nan 8.380 nan 0.000 0.443 429 R N -0.853 119.682 120.500 0.057 0.000 2.741 429 R HA 0.389 4.710 4.340 -0.032 0.000 0.276 429 R C -1.451 174.941 176.300 0.154 0.000 1.028 429 R CA -0.685 55.467 56.100 0.086 0.000 0.865 429 R CB 0.401 30.727 30.300 0.043 0.000 1.268 429 R HN -0.211 nan 8.270 nan 0.000 0.475 430 I N 1.992 122.636 120.570 0.123 0.000 2.556 430 I HA 0.003 4.154 4.170 -0.032 0.000 0.284 430 I C 0.863 176.950 176.117 -0.050 0.000 1.114 430 I CA -0.326 60.975 61.300 0.002 0.000 1.418 430 I CB 0.954 38.932 38.000 -0.036 0.000 1.394 430 I HN 0.519 nan 8.210 nan 0.000 0.552 431 L N 5.536 126.689 121.223 -0.116 0.000 2.253 431 L HA 0.448 4.769 4.340 -0.032 0.000 0.205 431 L C 0.820 177.641 176.870 -0.081 0.000 1.078 431 L CA 1.073 55.869 54.840 -0.073 0.000 0.805 431 L CB -0.074 41.947 42.059 -0.063 0.000 0.963 431 L HN 0.824 nan 8.230 nan 0.000 0.459 432 G N -1.685 107.031 108.800 -0.140 0.000 2.317 432 G HA2 0.166 4.107 3.960 -0.032 0.000 0.293 432 G HA3 0.166 4.107 3.960 -0.032 0.000 0.293 432 G C -1.600 173.215 174.900 -0.141 0.000 1.287 432 G CA -0.782 44.254 45.100 -0.107 0.000 0.850 432 G HN -0.220 nan 8.290 nan 0.000 0.515 433 E N 0.177 120.323 120.200 -0.090 0.000 2.109 433 E HA 0.547 4.878 4.350 -0.032 0.000 0.278 433 E C 0.471 177.045 176.600 -0.043 0.000 0.954 433 E CA -0.108 56.242 56.400 -0.084 0.000 0.779 433 E CB 1.454 31.114 29.700 -0.067 0.000 1.093 433 E HN 0.792 nan 8.360 nan 0.000 0.401 434 G N 1.484 110.267 108.800 -0.028 0.000 2.552 434 G HA2 0.179 4.120 3.960 -0.032 0.000 0.318 434 G HA3 0.179 4.120 3.960 -0.032 0.000 0.318 434 G C 0.502 175.416 174.900 0.023 0.000 1.240 434 G CA -0.599 44.524 45.100 0.038 0.000 1.002 434 G HN 0.545 nan 8.290 nan 0.000 0.493 435 F N -0.456 119.414 119.950 -0.133 0.000 2.095 435 F HA -0.087 4.421 4.527 -0.032 0.000 0.298 435 F C 1.963 177.528 175.800 -0.392 0.000 1.104 435 F CA 1.760 59.557 58.000 -0.337 0.000 1.232 435 F CB 0.014 38.662 39.000 -0.587 0.000 0.987 435 F HN 0.273 nan 8.300 nan 0.000 0.475 436 F N 0.084 119.985 119.950 -0.081 0.000 2.754 436 F HA 0.377 4.885 4.527 -0.031 0.000 0.297 436 F C 1.080 176.710 175.800 -0.284 0.000 1.122 436 F CA 0.681 58.531 58.000 -0.251 0.000 1.400 436 F CB -0.005 38.917 39.000 -0.131 0.000 1.117 436 F HN 0.101 nan 8.300 nan 0.000 0.587 437 G N -0.531 108.242 108.800 -0.044 0.000 2.327 437 G HA2 0.118 4.059 3.960 -0.032 0.000 0.291 437 G HA3 0.118 4.059 3.960 -0.032 0.000 0.291 437 G C -1.602 173.256 174.900 -0.069 0.000 1.290 437 G CA -1.081 43.974 45.100 -0.076 0.000 0.857 437 G HN -0.082 nan 8.290 nan 0.000 0.520 438 E N -1.044 119.094 120.200 -0.104 0.000 2.383 438 E HA 0.490 4.821 4.350 -0.032 0.000 0.264 438 E C -0.358 176.022 176.600 -0.367 0.000 1.050 438 E CA -0.305 55.936 56.400 -0.264 0.000 0.896 438 E CB 1.305 30.793 29.700 -0.355 0.000 0.982 438 E HN 0.352 nan 8.360 nan 0.000 0.424 439 V N 4.514 124.152 119.914 -0.460 0.000 2.495 439 V HA 0.304 4.405 4.120 -0.032 0.000 0.298 439 V C -1.048 174.702 176.094 -0.573 0.000 1.031 439 V CA -0.653 61.436 62.300 -0.353 0.000 0.871 439 V CB 0.777 32.518 31.823 -0.136 0.000 0.988 439 V HN 0.568 nan 8.190 nan 0.000 0.432 440 Y N 1.539 121.764 120.300 -0.124 0.000 2.487 440 Y HA 0.543 5.073 4.550 -0.033 0.000 0.337 440 Y C 0.332 176.156 175.900 -0.128 0.000 1.076 440 Y CA -0.870 57.145 58.100 -0.141 0.000 1.115 440 Y CB 1.482 39.808 38.460 -0.223 0.000 1.235 440 Y HN 0.653 nan 8.280 nan 0.000 0.468 441 E N 0.831 121.065 120.200 0.056 0.000 2.249 441 E HA 0.642 4.973 4.350 -0.032 0.000 0.280 441 E C -0.418 176.181 176.600 -0.002 0.000 1.016 441 E CA -0.386 56.020 56.400 0.010 0.000 0.830 441 E CB 0.938 30.643 29.700 0.007 0.000 1.081 441 E HN 0.880 nan 8.360 nan 0.000 0.395 442 G N 1.344 110.129 108.800 -0.024 0.000 2.721 442 G HA2 0.500 4.441 3.960 -0.032 0.000 0.296 442 G HA3 0.500 4.441 3.960 -0.032 0.000 0.296 442 G C -1.576 173.322 174.900 -0.003 0.000 1.383 442 G CA -0.532 44.551 45.100 -0.029 0.000 0.788 442 G HN 0.451 nan 8.290 nan 0.000 0.500 443 V N 0.572 120.497 119.914 0.018 0.000 2.531 443 V HA 0.465 4.566 4.120 -0.032 0.000 0.301 443 V C -1.428 174.720 176.094 0.090 0.000 1.034 443 V CA -0.726 61.594 62.300 0.033 0.000 0.865 443 V CB 1.478 33.303 31.823 0.002 0.000 0.995 443 V HN 0.757 nan 8.190 nan 0.000 0.424 444 Y N 3.745 124.027 120.300 -0.031 0.000 2.328 444 Y HA 0.627 5.158 4.550 -0.032 0.000 0.337 444 Y C 0.223 176.096 175.900 -0.045 0.000 1.008 444 Y CA -0.532 57.549 58.100 -0.030 0.000 1.129 444 Y CB 1.689 40.127 38.460 -0.036 0.000 1.185 444 Y HN 0.595 nan 8.280 nan 0.000 0.476 445 T N 8.039 122.270 114.554 -0.538 0.000 2.743 445 T HA 0.227 4.558 4.350 -0.032 0.000 0.292 445 T C -0.188 173.951 174.700 -0.935 0.000 0.972 445 T CA -0.799 60.956 62.100 -0.576 0.000 0.967 445 T CB -0.216 68.502 68.868 -0.250 0.000 0.926 445 T HN 0.785 nan 8.240 nan 0.000 0.459 446 N N 2.120 120.266 118.700 -0.924 0.000 2.366 446 N HA 0.104 4.825 4.740 -0.032 0.000 0.277 446 N C 1.008 176.287 175.510 -0.386 0.000 1.275 446 N CA -0.372 52.251 53.050 -0.712 0.000 0.964 446 N CB 0.267 38.516 38.487 -0.395 0.000 1.167 446 N HN 0.421 nan 8.380 nan 0.000 0.568 447 H N -1.304 117.721 119.070 -0.074 0.000 2.423 447 H HA -0.033 4.501 4.556 -0.036 0.000 0.297 447 H C 0.910 176.213 175.328 -0.042 0.000 1.075 447 H CA 1.203 57.229 56.048 -0.036 0.000 1.342 447 H CB 0.051 29.813 29.762 0.000 0.000 1.395 447 H HN 0.521 nan 8.280 nan 0.000 0.530 448 K N 0.155 120.583 120.400 0.047 0.000 2.525 448 K HA 0.021 4.322 4.320 -0.032 0.000 0.192 448 K C 1.144 177.727 176.600 -0.028 0.000 1.029 448 K CA 0.632 56.928 56.287 0.014 0.000 1.029 448 K CB 0.020 32.527 32.500 0.012 0.000 0.814 448 K HN 0.450 nan 8.250 nan 0.000 0.503 449 G N 0.269 109.027 108.800 -0.070 0.000 2.176 449 G HA2 -0.296 3.645 3.960 -0.032 0.000 0.253 449 G HA3 -0.296 3.645 3.960 -0.032 0.000 0.253 449 G C -0.482 174.352 174.900 -0.109 0.000 0.979 449 G CA 0.324 45.372 45.100 -0.087 0.000 0.641 449 G HN 0.468 nan 8.290 nan 0.000 0.530 450 E N 0.904 121.033 120.200 -0.118 0.000 2.415 450 E HA 0.368 4.699 4.350 -0.032 0.000 0.262 450 E C 0.082 176.587 176.600 -0.159 0.000 1.038 450 E CA 0.054 56.389 56.400 -0.109 0.000 0.921 450 E CB 0.503 30.153 29.700 -0.083 0.000 0.950 450 E HN 0.027 nan 8.360 nan 0.000 0.438 451 K N 2.649 122.984 120.400 -0.108 0.000 2.253 451 K HA 0.346 4.647 4.320 -0.032 0.000 0.277 451 K C -0.610 175.947 176.600 -0.072 0.000 1.053 451 K CA -0.480 55.746 56.287 -0.102 0.000 0.892 451 K CB 0.540 33.002 32.500 -0.063 0.000 1.102 451 K HN 0.324 nan 8.250 nan 0.000 0.469 452 I N 3.078 123.610 120.570 -0.064 0.000 2.382 452 I HA 0.131 4.282 4.170 -0.032 0.000 0.286 452 I C 0.089 176.220 176.117 0.023 0.000 1.002 452 I CA -0.605 60.698 61.300 0.004 0.000 1.135 452 I CB 1.011 39.067 38.000 0.095 0.000 1.288 452 I HN 0.280 nan 8.210 nan 0.000 0.448 453 N N 6.058 124.749 118.700 -0.016 0.000 2.454 453 N HA 0.287 5.008 4.740 -0.032 0.000 0.260 453 N C -0.425 175.057 175.510 -0.046 0.000 1.218 453 N CA 0.088 53.120 53.050 -0.030 0.000 0.904 453 N CB 1.204 39.661 38.487 -0.050 0.000 1.065 453 N HN 0.462 nan 8.380 nan 0.000 0.462 454 V N -1.754 118.141 119.914 -0.031 0.000 3.078 454 V HA 0.908 5.009 4.120 -0.032 0.000 0.311 454 V C -0.531 175.533 176.094 -0.049 0.000 1.138 454 V CA -1.317 60.954 62.300 -0.047 0.000 1.007 454 V CB 1.656 33.468 31.823 -0.017 0.000 1.045 454 V HN 0.639 nan 8.190 nan 0.000 0.432 455 A N 2.280 125.068 122.820 -0.052 0.000 2.304 455 A HA 0.848 5.149 4.320 -0.032 0.000 0.323 455 A C -0.579 176.978 177.584 -0.045 0.000 1.195 455 A CA -0.663 51.352 52.037 -0.038 0.000 0.826 455 A CB 1.409 20.400 19.000 -0.016 0.000 1.184 455 A HN 1.451 nan 8.150 nan 0.000 0.496 456 V N 4.070 123.944 119.914 -0.065 0.000 2.326 456 V HA 0.244 4.345 4.120 -0.032 0.000 0.281 456 V C -0.104 175.968 176.094 -0.038 0.000 1.015 456 V CA -0.574 61.657 62.300 -0.115 0.000 0.823 456 V CB 0.980 32.581 31.823 -0.369 0.000 1.009 456 V HN 0.895 nan 8.190 nan 0.000 0.436 457 K N 3.118 123.555 120.400 0.062 0.000 2.205 457 K HA 0.646 4.947 4.320 -0.032 0.000 0.279 457 K C 0.280 177.076 176.600 0.327 0.000 1.027 457 K CA -0.391 56.006 56.287 0.184 0.000 0.932 457 K CB 1.565 34.217 32.500 0.254 0.000 1.032 457 K HN 0.786 nan 8.250 nan 0.000 0.466 458 T N -1.839 112.856 114.554 0.235 0.000 2.930 458 T HA 0.451 4.782 4.350 -0.032 0.000 0.290 458 T C -0.717 173.834 174.700 -0.247 0.000 1.052 458 T CA -0.873 61.318 62.100 0.153 0.000 1.017 458 T CB 1.527 70.514 68.868 0.197 0.000 1.137 458 T HN 0.685 nan 8.240 nan 0.000 0.511 459 C N 1.938 120.932 119.300 -0.510 0.000 2.408 459 C HA 0.590 5.031 4.460 -0.032 0.000 0.321 459 C C 0.009 174.829 174.990 -0.283 0.000 1.245 459 C CA -0.783 57.804 59.018 -0.717 0.000 1.523 459 C CB 0.246 27.175 27.740 -1.353 0.000 2.178 459 C HN 1.022 nan 8.230 nan 0.000 0.488 460 K N 3.809 124.096 120.400 -0.188 0.000 2.451 460 K HA -0.014 4.287 4.320 -0.032 0.000 0.280 460 K C 0.933 177.482 176.600 -0.086 0.000 1.020 460 K CA 0.191 56.418 56.287 -0.100 0.000 1.008 460 K CB 0.757 33.205 32.500 -0.087 0.000 0.917 460 K HN 0.673 nan 8.250 nan 0.000 0.478 461 K N 2.224 122.594 120.400 -0.050 0.000 2.283 461 K HA -0.169 4.132 4.320 -0.032 0.000 0.202 461 K C 0.849 177.429 176.600 -0.033 0.000 1.048 461 K CA 1.974 58.238 56.287 -0.038 0.000 0.948 461 K CB 0.152 32.640 32.500 -0.019 0.000 0.742 461 K HN 0.646 nan 8.250 nan 0.000 0.458 462 D N -0.599 119.780 120.400 -0.035 0.000 2.333 462 D HA -0.062 4.560 4.640 -0.032 0.000 0.208 462 D C 0.909 177.190 176.300 -0.032 0.000 0.984 462 D CA -0.038 53.944 54.000 -0.029 0.000 0.873 462 D CB -0.404 40.379 40.800 -0.029 0.000 0.935 462 D HN 0.246 nan 8.370 nan 0.000 0.521 463 C N 1.323 120.598 119.300 -0.043 0.000 2.727 463 C HA 0.459 4.900 4.460 -0.032 0.000 0.401 463 C C 1.236 176.219 174.990 -0.011 0.000 1.294 463 C CA -0.678 58.319 59.018 -0.035 0.000 2.134 463 C CB -0.063 27.652 27.740 -0.043 0.000 2.724 463 C HN 0.443 nan 8.230 nan 0.000 0.677 464 T N 1.249 115.807 114.554 0.005 0.000 2.940 464 T HA 0.167 4.498 4.350 -0.032 0.000 0.309 464 T C 0.787 175.507 174.700 0.033 0.000 1.056 464 T CA -0.442 61.671 62.100 0.021 0.000 1.137 464 T CB 0.312 69.200 68.868 0.034 0.000 0.976 464 T HN 0.630 nan 8.240 nan 0.000 0.547 465 L N 1.863 123.102 121.223 0.027 0.000 2.349 465 L HA 0.005 4.326 4.340 -0.032 0.000 0.220 465 L C 2.280 179.178 176.870 0.048 0.000 1.130 465 L CA 1.644 56.501 54.840 0.029 0.000 0.791 465 L CB -1.230 40.842 42.059 0.021 0.000 0.918 465 L HN 0.945 nan 8.230 nan 0.000 0.444 466 D N -1.026 119.413 120.400 0.063 0.000 2.097 466 D HA -0.181 4.440 4.640 -0.032 0.000 0.197 466 D C 1.887 178.272 176.300 0.143 0.000 0.984 466 D CA 1.107 55.163 54.000 0.092 0.000 0.826 466 D CB 0.077 40.933 40.800 0.093 0.000 0.973 466 D HN 0.169 nan 8.370 nan 0.000 0.460 467 N N 0.106 118.905 118.700 0.164 0.000 2.244 467 N HA -0.094 4.627 4.740 -0.032 0.000 0.183 467 N C 1.557 177.167 175.510 0.167 0.000 1.016 467 N CA 0.684 53.901 53.050 0.280 0.000 0.866 467 N CB -0.080 38.556 38.487 0.249 0.000 0.980 467 N HN 0.307 nan 8.380 nan 0.000 0.430 468 K N 0.948 121.388 120.400 0.067 0.000 2.057 468 K HA -0.066 4.235 4.320 -0.032 0.000 0.206 468 K C 1.847 178.467 176.600 0.034 0.000 1.050 468 K CA 0.991 57.286 56.287 0.014 0.000 0.935 468 K CB -0.001 32.504 32.500 0.008 0.000 0.715 468 K HN 0.264 nan 8.250 nan 0.000 0.439 469 E N 0.751 120.977 120.200 0.044 0.000 2.051 469 E HA -0.188 4.143 4.350 -0.032 0.000 0.192 469 E C 1.861 178.475 176.600 0.023 0.000 0.991 469 E CA 1.356 57.778 56.400 0.036 0.000 0.799 469 E CB 0.101 29.830 29.700 0.048 0.000 0.748 469 E HN 0.194 nan 8.360 nan 0.000 0.449 470 K N 0.005 120.449 120.400 0.072 0.000 2.097 470 K HA -0.148 4.153 4.320 -0.032 0.000 0.206 470 K C 1.995 178.479 176.600 -0.193 0.000 1.049 470 K CA 1.012 57.371 56.287 0.120 0.000 0.933 470 K CB -0.222 32.527 32.500 0.414 0.000 0.717 470 K HN 0.081 nan 8.250 nan 0.000 0.442 471 F N 1.594 121.065 119.950 -0.798 0.000 2.095 471 F HA -0.237 4.276 4.527 -0.024 0.000 0.298 471 F C 2.301 177.804 175.800 -0.495 0.000 1.104 471 F CA 1.407 58.682 58.000 -1.209 0.000 1.232 471 F CB -0.139 38.161 39.000 -1.167 0.000 0.987 471 F HN -0.071 nan 8.300 nan 0.000 0.475 472 M N 0.074 119.522 119.600 -0.254 0.000 2.175 472 M HA -0.124 4.337 4.480 -0.032 0.000 0.264 472 M C 2.270 178.457 176.300 -0.188 0.000 1.063 472 M CA 1.731 56.901 55.300 -0.216 0.000 1.119 472 M CB -0.934 31.630 32.600 -0.061 0.000 1.377 472 M HN 0.072 nan 8.290 nan 0.000 0.415 473 S N 0.211 115.837 115.700 -0.123 0.000 2.368 473 S HA -0.204 4.247 4.470 -0.032 0.000 0.225 473 S C 1.843 176.386 174.600 -0.095 0.000 1.030 473 S CA 1.636 59.794 58.200 -0.071 0.000 0.999 473 S CB -0.488 62.711 63.200 -0.002 0.000 0.844 473 S HN 0.698 nan 8.310 nan 0.000 0.459 474 E N 1.464 121.602 120.200 -0.103 0.000 2.072 474 E HA -0.128 4.203 4.350 -0.032 0.000 0.191 474 E C 2.133 178.647 176.600 -0.143 0.000 0.985 474 E CA 0.979 57.329 56.400 -0.084 0.000 0.801 474 E CB -0.297 29.396 29.700 -0.012 0.000 0.750 474 E HN 0.447 nan 8.360 nan 0.000 0.452 475 A N 0.932 123.598 122.820 -0.257 0.000 1.883 475 A HA -0.153 4.148 4.320 -0.032 0.000 0.217 475 A C 2.451 179.968 177.584 -0.112 0.000 1.186 475 A CA 1.689 53.592 52.037 -0.224 0.000 0.624 475 A CB -0.826 17.974 19.000 -0.334 0.000 0.822 475 A HN 0.237 nan 8.150 nan 0.000 0.444 476 V N 0.256 120.108 119.914 -0.103 0.000 2.343 476 V HA -0.269 3.832 4.120 -0.032 0.000 0.247 476 V C 2.429 178.503 176.094 -0.033 0.000 1.051 476 V CA 1.988 64.256 62.300 -0.053 0.000 1.036 476 V CB -0.696 31.098 31.823 -0.049 0.000 0.654 476 V HN 0.570 nan 8.190 nan 0.000 0.451 477 I N -0.656 119.878 120.570 -0.061 0.000 2.179 477 I HA -0.269 3.882 4.170 -0.032 0.000 0.242 477 I C 2.558 178.700 176.117 0.042 0.000 1.088 477 I CA 1.450 62.722 61.300 -0.047 0.000 1.357 477 I CB -0.394 37.489 38.000 -0.194 0.000 1.051 477 I HN 0.262 nan 8.210 nan 0.000 0.409 478 M N 0.424 120.053 119.600 0.048 0.000 2.213 478 M HA -0.203 4.258 4.480 -0.032 0.000 0.263 478 M C 2.235 178.584 176.300 0.081 0.000 1.062 478 M CA 1.570 56.935 55.300 0.109 0.000 1.105 478 M CB -1.258 31.402 32.600 0.100 0.000 1.385 478 M HN 0.220 nan 8.290 nan 0.000 0.417 479 K N 0.307 120.732 120.400 0.042 0.000 2.097 479 K HA -0.127 4.174 4.320 -0.032 0.000 0.206 479 K C 1.552 178.191 176.600 0.064 0.000 1.049 479 K CA 1.159 57.473 56.287 0.044 0.000 0.933 479 K CB 0.061 32.579 32.500 0.031 0.000 0.717 479 K HN 0.344 nan 8.250 nan 0.000 0.442 480 N N 0.503 119.245 118.700 0.069 0.000 2.424 480 N HA -0.007 4.714 4.740 -0.032 0.000 0.178 480 N C 1.742 177.327 175.510 0.124 0.000 1.060 480 N CA 0.292 53.391 53.050 0.083 0.000 0.901 480 N CB 0.237 38.766 38.487 0.069 0.000 0.979 480 N HN 0.192 nan 8.380 nan 0.000 0.451 481 L N 0.863 122.181 121.223 0.158 0.000 2.017 481 L HA -0.139 4.182 4.340 -0.032 0.000 0.208 481 L C 0.374 177.324 176.870 0.133 0.000 1.073 481 L CA 0.779 55.761 54.840 0.237 0.000 0.745 481 L CB -0.529 41.696 42.059 0.277 0.000 0.894 481 L HN 0.105 nan 8.230 nan 0.000 0.432 482 D N -0.110 120.345 120.400 0.092 0.000 2.740 482 D HA -0.273 4.348 4.640 -0.032 0.000 0.231 482 D C -0.098 176.187 176.300 -0.025 0.000 1.194 482 D CA 0.623 54.641 54.000 0.030 0.000 0.673 482 D CB -0.822 39.983 40.800 0.008 0.000 0.995 482 D HN 0.317 nan 8.370 nan 0.000 0.411 483 H N 0.042 119.056 119.070 -0.092 0.000 2.495 483 H HA 0.307 4.845 4.556 -0.030 0.000 0.348 483 H C -1.737 173.484 175.328 -0.178 0.000 1.113 483 H CA -1.666 54.285 56.048 -0.161 0.000 1.195 483 H CB 2.017 31.702 29.762 -0.130 0.000 1.521 483 H HN -0.038 nan 8.280 nan 0.000 0.509 484 P HA -0.108 nan 4.420 nan 0.000 0.223 484 P C 0.303 177.257 177.300 -0.577 0.000 1.144 484 P CA 1.247 64.020 63.100 -0.544 0.000 0.783 484 P CB 0.379 31.626 31.700 -0.754 0.000 0.771 485 H N -1.212 117.990 119.070 0.221 0.000 2.475 485 H HA 0.416 4.963 4.556 -0.015 0.000 0.276 485 H C 0.493 175.848 175.328 0.045 0.000 1.126 485 H CA -0.384 55.730 56.048 0.110 0.000 1.023 485 H CB 0.397 30.216 29.762 0.095 0.000 1.669 485 H HN 0.201 nan 8.280 nan 0.000 0.573 486 I N 1.336 121.982 120.570 0.126 0.000 2.545 486 I HA 0.156 4.307 4.170 -0.032 0.000 0.292 486 I C 0.488 176.644 176.117 0.065 0.000 1.040 486 I CA -1.496 59.837 61.300 0.056 0.000 1.068 486 I CB 2.924 40.968 38.000 0.074 0.000 1.251 486 I HN -0.164 nan 8.210 nan 0.000 0.424 487 V N 2.427 122.381 119.914 0.067 0.000 2.720 487 V HA 0.061 4.162 4.120 -0.032 0.000 0.307 487 V C 0.235 176.445 176.094 0.193 0.000 1.071 487 V CA -0.245 62.150 62.300 0.158 0.000 1.199 487 V CB 0.209 32.157 31.823 0.208 0.000 0.900 487 V HN 0.865 nan 8.190 nan 0.000 0.494 488 K N 4.133 124.689 120.400 0.260 0.000 2.205 488 K HA 0.539 4.840 4.320 -0.032 0.000 0.279 488 K C -0.615 176.042 176.600 0.096 0.000 1.027 488 K CA -0.748 55.632 56.287 0.156 0.000 0.932 488 K CB 1.292 33.884 32.500 0.154 0.000 1.032 488 K HN 0.892 nan 8.250 nan 0.000 0.466 489 L N 6.036 127.295 121.223 0.060 0.000 2.289 489 L HA 0.284 4.605 4.340 -0.032 0.000 0.285 489 L C 0.474 177.332 176.870 -0.020 0.000 1.049 489 L CA -0.286 54.564 54.840 0.015 0.000 0.804 489 L CB 0.834 42.901 42.059 0.015 0.000 1.195 489 L HN 0.852 nan 8.230 nan 0.000 0.428 490 I N 3.600 124.128 120.570 -0.070 0.000 2.731 490 I HA 0.283 4.434 4.170 -0.032 0.000 0.260 490 I C 1.014 177.014 176.117 -0.196 0.000 1.138 490 I CA 0.626 61.844 61.300 -0.136 0.000 1.461 490 I CB 0.243 38.126 38.000 -0.195 0.000 1.128 490 I HN 0.757 nan 8.210 nan 0.000 0.438 491 G N 0.570 109.266 108.800 -0.173 0.000 2.506 491 G HA2 0.566 4.507 3.960 -0.032 0.000 0.292 491 G HA3 0.566 4.507 3.960 -0.032 0.000 0.292 491 G C -1.629 173.215 174.900 -0.094 0.000 1.425 491 G CA -0.523 44.475 45.100 -0.170 0.000 0.788 491 G HN -0.073 nan 8.290 nan 0.000 0.490 492 I N 0.466 120.992 120.570 -0.075 0.000 2.466 492 I HA 0.422 4.573 4.170 -0.032 0.000 0.289 492 I C -0.615 175.494 176.117 -0.013 0.000 1.026 492 I CA -0.703 60.584 61.300 -0.022 0.000 1.078 492 I CB 2.236 40.224 38.000 -0.020 0.000 1.249 492 I HN 0.240 nan 8.210 nan 0.000 0.429 493 I N 6.239 126.829 120.570 0.032 0.000 2.330 493 I HA 0.182 4.333 4.170 -0.032 0.000 0.286 493 I C 1.292 177.412 176.117 0.004 0.000 1.025 493 I CA -0.238 61.054 61.300 -0.014 0.000 1.197 493 I CB 0.921 38.877 38.000 -0.074 0.000 1.358 493 I HN 0.671 nan 8.210 nan 0.000 0.467 494 E N 3.794 123.993 120.200 -0.002 0.000 2.299 494 E HA 0.001 4.332 4.350 -0.032 0.000 0.193 494 E C -0.139 176.458 176.600 -0.006 0.000 0.998 494 E CA 0.193 56.603 56.400 0.016 0.000 0.851 494 E CB 0.116 29.827 29.700 0.018 0.000 0.795 494 E HN 0.490 nan 8.360 nan 0.000 0.492 495 E N 2.460 122.633 120.200 -0.045 0.000 2.376 495 E HA 0.091 4.422 4.350 -0.032 0.000 0.266 495 E C -0.330 176.214 176.600 -0.094 0.000 1.009 495 E CA 0.234 56.594 56.400 -0.066 0.000 0.902 495 E CB 0.477 30.125 29.700 -0.086 0.000 0.972 495 E HN 0.199 nan 8.360 nan 0.000 0.439 496 E N 3.610 123.769 120.200 -0.068 0.000 2.360 496 E HA 0.118 4.449 4.350 -0.032 0.000 0.269 496 E C -1.839 174.695 176.600 -0.109 0.000 1.022 496 E CA -1.427 54.935 56.400 -0.064 0.000 0.887 496 E CB 0.313 29.993 29.700 -0.033 0.000 0.990 496 E HN 0.235 nan 8.360 nan 0.000 0.426 497 P HA 0.057 nan 4.420 nan 0.000 0.282 497 P C -0.814 176.467 177.300 -0.032 0.000 1.262 497 P CA -0.366 62.718 63.100 -0.025 0.000 0.773 497 P CB 0.798 32.548 31.700 0.084 0.000 0.879 498 T N 3.932 118.543 114.554 0.094 0.000 2.799 498 T HA 0.118 4.449 4.350 -0.032 0.000 0.296 498 T C -0.451 174.533 174.700 0.472 0.000 0.947 498 T CA 0.296 62.512 62.100 0.194 0.000 1.141 498 T CB -0.092 68.918 68.868 0.237 0.000 0.891 498 T HN 0.294 nan 8.240 nan 0.000 0.533 499 W N 4.033 125.404 121.300 0.119 0.000 2.429 499 W HA 0.476 5.115 4.660 -0.036 0.000 0.314 499 W C -0.663 175.902 176.519 0.078 0.000 1.062 499 W CA -1.632 55.784 57.345 0.120 0.000 1.211 499 W CB 0.464 29.956 29.460 0.053 0.000 1.305 499 W HN 0.343 nan 8.180 nan 0.000 0.476 500 I N 5.697 126.430 120.570 0.272 0.000 2.312 500 I HA 0.258 4.409 4.170 -0.032 0.000 0.290 500 I C -0.015 176.131 176.117 0.048 0.000 1.008 500 I CA -1.426 59.910 61.300 0.060 0.000 1.226 500 I CB 0.269 38.198 38.000 -0.118 0.000 1.371 500 I HN 0.216 nan 8.210 nan 0.000 0.468 501 I N 6.972 127.549 120.570 0.010 0.000 2.306 501 I HA 0.298 4.449 4.170 -0.032 0.000 0.288 501 I C 0.050 176.133 176.117 -0.057 0.000 1.036 501 I CA -0.125 61.156 61.300 -0.032 0.000 1.221 501 I CB 0.612 38.567 38.000 -0.074 0.000 1.385 501 I HN 0.320 nan 8.210 nan 0.000 0.472 502 M N 4.686 124.261 119.600 -0.041 0.000 2.472 502 M HA 0.352 4.813 4.480 -0.032 0.000 0.331 502 M C -0.045 176.207 176.300 -0.081 0.000 1.170 502 M CA -0.705 54.575 55.300 -0.033 0.000 1.009 502 M CB 1.476 34.081 32.600 0.009 0.000 1.672 502 M HN 0.462 nan 8.290 nan 0.000 0.453 503 E N 1.541 121.670 120.200 -0.120 0.000 2.414 503 E HA 0.194 4.525 4.350 -0.032 0.000 0.263 503 E C -1.429 174.890 176.600 -0.469 0.000 1.000 503 E CA -0.265 55.957 56.400 -0.296 0.000 0.914 503 E CB 0.736 30.207 29.700 -0.382 0.000 0.948 503 E HN 0.440 nan 8.360 nan 0.000 0.444 504 L N 5.638 126.612 121.223 -0.416 0.000 2.307 504 L HA 0.305 4.626 4.340 -0.032 0.000 0.282 504 L C -1.509 175.084 176.870 -0.463 0.000 1.051 504 L CA -0.276 54.373 54.840 -0.319 0.000 0.804 504 L CB 0.775 42.758 42.059 -0.125 0.000 1.197 504 L HN 0.518 nan 8.230 nan 0.000 0.431 505 Y N 6.208 126.534 120.300 0.043 0.000 2.417 505 Y HA 0.365 4.890 4.550 -0.042 0.000 0.336 505 Y C -1.331 174.609 175.900 0.066 0.000 0.961 505 Y CA -1.583 56.553 58.100 0.060 0.000 1.215 505 Y CB 0.738 39.232 38.460 0.058 0.000 1.120 505 Y HN 0.589 nan 8.280 nan 0.000 0.499 506 P HA -0.212 nan 4.420 nan 0.000 0.220 506 P C 0.851 178.175 177.300 0.042 0.000 1.148 506 P CA 1.539 64.662 63.100 0.037 0.000 0.803 506 P CB 0.217 31.880 31.700 -0.060 0.000 0.782 507 Y N 0.359 120.736 120.300 0.128 0.000 2.421 507 Y HA 0.099 4.629 4.550 -0.033 0.000 0.292 507 Y C 2.032 178.023 175.900 0.151 0.000 1.136 507 Y CA 1.280 59.463 58.100 0.137 0.000 1.255 507 Y CB -0.795 37.703 38.460 0.065 0.000 0.991 507 Y HN 0.118 nan 8.280 nan 0.000 0.552 508 G N 0.310 109.271 108.800 0.268 0.000 2.584 508 G HA2 -0.262 3.679 3.960 -0.032 0.000 0.229 508 G HA3 -0.262 3.679 3.960 -0.032 0.000 0.229 508 G C -0.560 174.433 174.900 0.156 0.000 1.320 508 G CA -0.438 44.789 45.100 0.211 0.000 0.891 508 G HN 0.243 nan 8.290 nan 0.000 0.573 509 E N -0.116 120.170 120.200 0.145 0.000 2.383 509 E HA 0.324 4.655 4.350 -0.032 0.000 0.264 509 E C 1.441 178.066 176.600 0.041 0.000 1.050 509 E CA -0.285 56.139 56.400 0.040 0.000 0.896 509 E CB 1.220 30.888 29.700 -0.053 0.000 0.982 509 E HN 0.524 nan 8.360 nan 0.000 0.424 510 L N 3.630 124.832 121.223 -0.035 0.000 2.046 510 L HA -0.087 4.234 4.340 -0.032 0.000 0.208 510 L C 1.935 178.856 176.870 0.085 0.000 1.077 510 L CA 2.431 57.262 54.840 -0.015 0.000 0.747 510 L CB -0.924 41.067 42.059 -0.113 0.000 0.896 510 L HN 0.756 nan 8.230 nan 0.000 0.432 511 G N -1.500 107.300 108.800 -0.000 0.000 2.459 511 G HA2 -0.325 3.616 3.960 -0.032 0.000 0.217 511 G HA3 -0.325 3.616 3.960 -0.032 0.000 0.217 511 G C 1.413 176.377 174.900 0.106 0.000 1.183 511 G CA 1.225 46.339 45.100 0.023 0.000 0.776 511 G HN 0.647 nan 8.290 nan 0.000 0.552 512 H N -1.870 117.293 119.070 0.154 0.000 2.387 512 H HA -0.076 4.461 4.556 -0.031 0.000 0.299 512 H C 2.229 177.657 175.328 0.167 0.000 1.090 512 H CA 1.177 57.310 56.048 0.142 0.000 1.332 512 H CB -0.130 29.707 29.762 0.126 0.000 1.386 512 H HN 0.438 nan 8.280 nan 0.000 0.516 513 Y N 1.532 121.948 120.300 0.194 0.000 2.181 513 Y HA -0.226 4.307 4.550 -0.027 0.000 0.288 513 Y C 2.081 178.081 175.900 0.167 0.000 1.146 513 Y CA 1.273 59.471 58.100 0.163 0.000 1.164 513 Y CB -0.292 38.232 38.460 0.106 0.000 0.982 513 Y HN 0.066 nan 8.280 nan 0.000 0.515 514 L N -0.091 121.308 121.223 0.292 0.000 2.083 514 L HA -0.200 4.121 4.340 -0.032 0.000 0.209 514 L C 2.356 179.348 176.870 0.203 0.000 1.083 514 L CA 1.634 56.635 54.840 0.268 0.000 0.752 514 L CB -0.596 41.631 42.059 0.280 0.000 0.899 514 L HN 0.276 nan 8.230 nan 0.000 0.433 515 E N 0.462 120.764 120.200 0.170 0.000 2.038 515 E HA -0.268 4.063 4.350 -0.032 0.000 0.195 515 E C 2.214 178.832 176.600 0.030 0.000 1.000 515 E CA 1.687 58.156 56.400 0.114 0.000 0.803 515 E CB -0.167 29.616 29.700 0.139 0.000 0.750 515 E HN 0.530 nan 8.360 nan 0.000 0.448 516 R N 0.458 120.963 120.500 0.010 0.000 2.189 516 R HA 0.033 4.354 4.340 -0.032 0.000 0.218 516 R C 1.126 177.366 176.300 -0.099 0.000 1.074 516 R CA 1.099 57.174 56.100 -0.041 0.000 0.991 516 R CB 0.000 30.287 30.300 -0.023 0.000 0.883 516 R HN 0.048 nan 8.270 nan 0.000 0.457 517 N N 1.069 119.681 118.700 -0.146 0.000 2.203 517 N HA -0.001 4.720 4.740 -0.032 0.000 0.207 517 N C 0.242 175.707 175.510 -0.075 0.000 1.130 517 N CA 0.212 53.166 53.050 -0.161 0.000 0.861 517 N CB 0.805 39.076 38.487 -0.361 0.000 1.005 517 N HN 0.251 nan 8.380 nan 0.000 0.507 518 K N 1.076 121.420 120.400 -0.094 0.000 2.107 518 K HA -0.136 4.165 4.320 -0.032 0.000 0.211 518 K C 1.154 177.534 176.600 -0.366 0.000 1.049 518 K CA 1.469 57.564 56.287 -0.319 0.000 0.927 518 K CB -0.579 31.659 32.500 -0.436 0.000 0.714 518 K HN 0.017 nan 8.250 nan 0.000 0.452 519 N N -0.075 118.495 118.700 -0.217 0.000 2.515 519 N HA -0.005 4.716 4.740 -0.032 0.000 0.185 519 N C 0.766 176.218 175.510 -0.097 0.000 1.109 519 N CA 1.188 54.138 53.050 -0.167 0.000 0.903 519 N CB 0.353 38.764 38.487 -0.126 0.000 0.969 519 N HN 0.595 nan 8.380 nan 0.000 0.450 520 S N -1.190 114.472 115.700 -0.062 0.000 2.559 520 S HA 0.249 4.700 4.470 -0.032 0.000 0.226 520 S C 0.578 175.193 174.600 0.026 0.000 1.030 520 S CA -0.423 57.767 58.200 -0.017 0.000 0.956 520 S CB 0.295 63.488 63.200 -0.011 0.000 0.900 520 S HN -0.009 nan 8.310 nan 0.000 0.510 521 L N 2.829 124.093 121.223 0.069 0.000 2.416 521 L HA 0.357 4.678 4.340 -0.032 0.000 0.272 521 L C 0.162 177.121 176.870 0.147 0.000 1.161 521 L CA -0.201 54.729 54.840 0.151 0.000 0.845 521 L CB 0.546 42.790 42.059 0.308 0.000 1.119 521 L HN 0.048 nan 8.230 nan 0.000 0.464 522 K N 2.176 122.625 120.400 0.081 0.000 2.098 522 K HA 0.217 4.518 4.320 -0.032 0.000 0.258 522 K C 0.933 177.547 176.600 0.023 0.000 0.973 522 K CA -0.548 55.769 56.287 0.051 0.000 0.898 522 K CB 1.883 34.391 32.500 0.013 0.000 1.057 522 K HN 0.276 nan 8.250 nan 0.000 0.447 523 V N 1.870 121.795 119.914 0.018 0.000 2.392 523 V HA -0.246 3.855 4.120 -0.032 0.000 0.249 523 V C 2.228 178.291 176.094 -0.051 0.000 1.059 523 V CA 1.413 63.695 62.300 -0.029 0.000 1.051 523 V CB -0.551 31.261 31.823 -0.019 0.000 0.658 523 V HN 0.576 nan 8.190 nan 0.000 0.455 524 L N 0.211 121.413 121.223 -0.035 0.000 2.081 524 L HA -0.194 4.127 4.340 -0.032 0.000 0.212 524 L C 2.398 179.270 176.870 0.002 0.000 1.080 524 L CA 2.536 57.370 54.840 -0.010 0.000 0.754 524 L CB -0.881 41.150 42.059 -0.047 0.000 0.893 524 L HN 0.362 nan 8.230 nan 0.000 0.433 525 T N -0.512 113.970 114.554 -0.120 0.000 2.857 525 T HA -0.079 4.252 4.350 -0.032 0.000 0.266 525 T C 1.911 176.256 174.700 -0.593 0.000 1.048 525 T CA 1.477 63.363 62.100 -0.356 0.000 1.139 525 T CB -0.232 68.440 68.868 -0.327 0.000 0.874 525 T HN 0.305 nan 8.240 nan 0.000 0.455 526 L N 0.830 121.850 121.223 -0.338 0.000 2.083 526 L HA -0.065 4.256 4.340 -0.032 0.000 0.209 526 L C 2.633 179.408 176.870 -0.158 0.000 1.083 526 L CA 0.830 55.514 54.840 -0.260 0.000 0.752 526 L CB -0.871 41.035 42.059 -0.254 0.000 0.899 526 L HN 0.137 nan 8.230 nan 0.000 0.433 527 V N -0.022 119.835 119.914 -0.095 0.000 2.358 527 V HA -0.276 3.825 4.120 -0.032 0.000 0.246 527 V C 2.434 178.499 176.094 -0.048 0.000 1.047 527 V CA 1.558 63.855 62.300 -0.007 0.000 1.035 527 V CB -0.468 31.415 31.823 0.100 0.000 0.658 527 V HN 0.304 nan 8.190 nan 0.000 0.452 528 L N -0.405 120.742 121.223 -0.128 0.000 2.013 528 L HA -0.213 4.108 4.340 -0.032 0.000 0.212 528 L C 2.425 179.212 176.870 -0.139 0.000 1.073 528 L CA 2.261 56.911 54.840 -0.317 0.000 0.753 528 L CB -0.848 41.022 42.059 -0.315 0.000 0.890 528 L HN 0.330 nan 8.230 nan 0.000 0.432 529 Y N -0.298 119.922 120.300 -0.134 0.000 2.181 529 Y HA -0.167 4.364 4.550 -0.032 0.000 0.288 529 Y C 2.868 178.712 175.900 -0.094 0.000 1.146 529 Y CA 1.028 59.046 58.100 -0.136 0.000 1.164 529 Y CB -1.463 36.938 38.460 -0.099 0.000 0.982 529 Y HN 0.235 nan 8.280 nan 0.000 0.515 530 S N 0.089 115.854 115.700 0.109 0.000 2.370 530 S HA -0.174 4.277 4.470 -0.032 0.000 0.226 530 S C 2.107 176.831 174.600 0.206 0.000 1.033 530 S CA 1.346 59.632 58.200 0.144 0.000 1.011 530 S CB -0.725 62.513 63.200 0.064 0.000 0.852 530 S HN 0.352 nan 8.310 nan 0.000 0.457 531 L N 1.844 123.093 121.223 0.044 0.000 2.056 531 L HA -0.091 4.230 4.340 -0.032 0.000 0.207 531 L C 2.224 179.031 176.870 -0.105 0.000 1.078 531 L CA 1.730 56.554 54.840 -0.026 0.000 0.749 531 L CB -0.853 41.119 42.059 -0.145 0.000 0.901 531 L HN 0.273 nan 8.230 nan 0.000 0.433 532 Q N -0.740 118.932 119.800 -0.215 0.000 2.050 532 Q HA -0.198 4.123 4.340 -0.032 0.000 0.202 532 Q C 2.140 177.974 176.000 -0.276 0.000 0.980 532 Q CA 1.648 57.153 55.803 -0.497 0.000 0.840 532 Q CB -0.174 28.057 28.738 -0.845 0.000 0.898 532 Q HN 0.456 nan 8.270 nan 0.000 0.424 533 I N 0.329 120.830 120.570 -0.115 0.000 2.286 533 I HA -0.278 3.873 4.170 -0.032 0.000 0.248 533 I C 2.496 178.500 176.117 -0.188 0.000 1.115 533 I CA 0.803 62.071 61.300 -0.053 0.000 1.392 533 I CB -1.311 36.766 38.000 0.128 0.000 1.065 533 I HN 0.396 nan 8.210 nan 0.000 0.418 534 C N 1.347 120.538 119.300 -0.181 0.000 2.425 534 C HA -0.166 4.276 4.460 -0.032 0.000 0.277 534 C C 2.879 177.678 174.990 -0.317 0.000 1.280 534 C CA 0.879 59.612 59.018 -0.474 0.000 1.744 534 C CB -0.808 26.779 27.740 -0.255 0.000 1.989 534 C HN 0.412 nan 8.230 nan 0.000 0.491 535 K N 0.557 120.869 120.400 -0.146 0.000 2.057 535 K HA -0.103 4.198 4.320 -0.032 0.000 0.207 535 K C 2.267 178.790 176.600 -0.129 0.000 1.049 535 K CA 1.533 57.800 56.287 -0.033 0.000 0.931 535 K CB -0.337 32.236 32.500 0.121 0.000 0.714 535 K HN 0.550 nan 8.250 nan 0.000 0.440 536 A N 1.310 123.973 122.820 -0.262 0.000 1.908 536 A HA -0.183 4.119 4.320 -0.032 0.000 0.218 536 A C 2.112 179.400 177.584 -0.494 0.000 1.181 536 A CA 1.506 53.191 52.037 -0.587 0.000 0.627 536 A CB -0.342 18.422 19.000 -0.393 0.000 0.818 536 A HN 0.131 nan 8.150 nan 0.000 0.445 537 M N -0.480 118.749 119.600 -0.617 0.000 2.175 537 M HA -0.038 4.423 4.480 -0.032 0.000 0.264 537 M C 2.469 178.298 176.300 -0.786 0.000 1.063 537 M CA 1.346 56.062 55.300 -0.974 0.000 1.119 537 M CB -1.582 29.899 32.600 -1.864 0.000 1.377 537 M HN 0.488 nan 8.290 nan 0.000 0.415 538 A N -0.846 121.702 122.820 -0.454 0.000 1.933 538 A HA -0.220 4.081 4.320 -0.032 0.000 0.218 538 A C 2.138 179.693 177.584 -0.047 0.000 1.175 538 A CA 1.391 53.356 52.037 -0.120 0.000 0.628 538 A CB -1.042 17.956 19.000 -0.002 0.000 0.814 538 A HN 0.489 nan 8.150 nan 0.000 0.444 539 Y N 0.628 120.821 120.300 -0.178 0.000 2.163 539 Y HA -0.141 4.415 4.550 0.011 0.000 0.288 539 Y C 1.966 177.813 175.900 -0.089 0.000 1.136 539 Y CA 1.668 59.707 58.100 -0.102 0.000 1.147 539 Y CB -0.454 37.938 38.460 -0.113 0.000 0.987 539 Y HN 0.212 nan 8.280 nan 0.000 0.509 540 L N 0.204 121.252 121.223 -0.291 0.000 2.042 540 L HA -0.244 4.077 4.340 -0.032 0.000 0.210 540 L C 2.544 179.306 176.870 -0.181 0.000 1.076 540 L CA 2.062 56.744 54.840 -0.262 0.000 0.749 540 L CB -0.734 41.233 42.059 -0.155 0.000 0.893 540 L HN 0.321 nan 8.230 nan 0.000 0.432 541 E N 0.431 120.552 120.200 -0.131 0.000 2.118 541 E HA -0.248 4.083 4.350 -0.032 0.000 0.195 541 E C 2.216 178.799 176.600 -0.029 0.000 0.992 541 E CA 1.518 57.919 56.400 0.003 0.000 0.804 541 E CB 0.057 29.842 29.700 0.142 0.000 0.741 541 E HN 0.516 nan 8.360 nan 0.000 0.458 542 S N 0.605 116.253 115.700 -0.087 0.000 2.447 542 S HA -0.134 4.317 4.470 -0.032 0.000 0.233 542 S C 1.787 176.328 174.600 -0.099 0.000 1.006 542 S CA 1.037 59.196 58.200 -0.069 0.000 0.957 542 S CB -0.597 62.578 63.200 -0.042 0.000 0.773 542 S HN 0.522 nan 8.310 nan 0.000 0.507 543 I N -2.498 117.973 120.570 -0.165 0.000 3.936 543 I HA 0.394 4.545 4.170 -0.032 0.000 0.330 543 I C -0.573 175.501 176.117 -0.073 0.000 1.509 543 I CA -0.705 60.515 61.300 -0.133 0.000 1.126 543 I CB -0.512 37.362 38.000 -0.209 0.000 1.115 543 I HN -0.088 nan 8.210 nan 0.000 0.424 544 N N 1.406 120.081 118.700 -0.041 0.000 2.714 544 N HA -0.226 4.495 4.740 -0.032 0.000 0.252 544 N C -0.316 175.201 175.510 0.012 0.000 1.014 544 N CA 0.814 53.865 53.050 0.001 0.000 0.735 544 N CB -1.650 36.840 38.487 0.006 0.000 0.924 544 N HN 0.592 nan 8.380 nan 0.000 0.540 545 C N 1.082 120.392 119.300 0.017 0.000 2.264 545 C HA 0.486 4.927 4.460 -0.032 0.000 0.324 545 C C 0.537 175.627 174.990 0.166 0.000 1.267 545 C CA -0.507 58.557 59.018 0.077 0.000 1.618 545 C CB 0.211 28.002 27.740 0.085 0.000 2.278 545 C HN 0.216 nan 8.230 nan 0.000 0.499 546 V N 7.450 127.472 119.914 0.180 0.000 2.432 546 V HA 0.220 4.321 4.120 -0.032 0.000 0.275 546 V C 1.100 177.351 176.094 0.262 0.000 1.043 546 V CA -0.050 62.370 62.300 0.200 0.000 0.925 546 V CB 1.080 33.002 31.823 0.165 0.000 0.985 546 V HN 0.972 nan 8.190 nan 0.000 0.466 547 H N 5.225 124.340 119.070 0.074 0.000 2.361 547 H HA 0.105 4.640 4.556 -0.035 0.000 0.308 547 H C 1.373 176.663 175.328 -0.062 0.000 1.053 547 H CA 1.462 57.429 56.048 -0.135 0.000 1.377 547 H CB 0.461 29.987 29.762 -0.393 0.000 1.434 547 H HN 0.717 nan 8.280 nan 0.000 0.548 548 R N -0.399 120.191 120.500 0.150 0.000 3.840 548 R HA -0.166 4.155 4.340 -0.032 0.000 0.464 548 R C -0.645 175.711 176.300 0.093 0.000 0.986 548 R CA 1.166 57.321 56.100 0.091 0.000 1.305 548 R CB -1.616 28.585 30.300 -0.165 0.000 1.950 548 R HN 0.301 nan 8.270 nan 0.000 0.526 549 D N 0.635 121.172 120.400 0.229 0.000 2.772 549 D HA 0.290 4.911 4.640 -0.032 0.000 0.326 549 D C -0.758 175.647 176.300 0.175 0.000 1.207 549 D CA -0.311 53.768 54.000 0.132 0.000 0.777 549 D CB 0.254 41.054 40.800 0.001 0.000 1.169 549 D HN 0.200 nan 8.370 nan 0.000 0.506 550 I N 1.476 122.135 120.570 0.149 0.000 2.282 550 I HA 0.639 4.790 4.170 -0.032 0.000 0.290 550 I C 0.117 176.317 176.117 0.138 0.000 1.090 550 I CA -0.349 61.001 61.300 0.083 0.000 1.231 550 I CB 0.978 39.077 38.000 0.165 0.000 1.434 550 I HN 0.182 nan 8.210 nan 0.000 0.487 551 A N 4.086 126.939 122.820 0.054 0.000 2.604 551 A HA 0.516 4.817 4.320 -0.032 0.000 0.295 551 A C 0.567 178.185 177.584 0.055 0.000 1.067 551 A CA -0.519 51.565 52.037 0.078 0.000 0.683 551 A CB 1.321 20.167 19.000 -0.257 0.000 1.281 551 A HN 0.482 nan 8.150 nan 0.000 0.407 552 V N 0.318 120.310 119.914 0.131 0.000 2.720 552 V HA -0.200 3.901 4.120 -0.032 0.000 0.256 552 V C 1.968 178.054 176.094 -0.013 0.000 1.082 552 V CA 2.341 64.677 62.300 0.060 0.000 1.101 552 V CB -1.303 30.577 31.823 0.094 0.000 0.693 552 V HN 1.013 nan 8.190 nan 0.000 0.479 553 R N 1.265 121.747 120.500 -0.029 0.000 2.235 553 R HA -0.013 4.308 4.340 -0.032 0.000 0.213 553 R C 1.608 177.867 176.300 -0.068 0.000 1.059 553 R CA 1.787 57.833 56.100 -0.090 0.000 0.997 553 R CB -0.734 29.511 30.300 -0.093 0.000 0.884 553 R HN 0.542 nan 8.270 nan 0.000 0.462 554 N N 0.322 118.987 118.700 -0.058 0.000 2.273 554 N HA 0.275 4.996 4.740 -0.032 0.000 0.231 554 N C -1.163 174.326 175.510 -0.035 0.000 1.134 554 N CA -0.287 52.743 53.050 -0.033 0.000 0.856 554 N CB 0.471 38.945 38.487 -0.021 0.000 1.068 554 N HN 0.199 nan 8.380 nan 0.000 0.510 555 I N 0.935 121.471 120.570 -0.056 0.000 2.436 555 I HA 0.296 4.447 4.170 -0.032 0.000 0.289 555 I C -0.786 175.259 176.117 -0.120 0.000 1.010 555 I CA -0.883 60.359 61.300 -0.096 0.000 1.098 555 I CB 1.836 39.771 38.000 -0.109 0.000 1.266 555 I HN -0.208 nan 8.210 nan 0.000 0.434 556 L N 6.406 127.531 121.223 -0.164 0.000 2.322 556 L HA 0.485 4.806 4.340 -0.032 0.000 0.279 556 L C -0.114 176.559 176.870 -0.328 0.000 1.036 556 L CA -0.861 53.869 54.840 -0.183 0.000 0.807 556 L CB 1.860 43.824 42.059 -0.158 0.000 1.226 556 L HN 0.233 nan 8.230 nan 0.000 0.433 557 V N 3.119 122.876 119.914 -0.263 0.000 2.320 557 V HA 0.243 4.344 4.120 -0.032 0.000 0.265 557 V C 1.209 177.166 176.094 -0.229 0.000 1.048 557 V CA -0.115 61.948 62.300 -0.395 0.000 0.865 557 V CB 0.687 32.156 31.823 -0.591 0.000 1.043 557 V HN 1.012 nan 8.190 nan 0.000 0.474 558 A N 4.432 127.060 122.820 -0.321 0.000 1.897 558 A HA 0.167 4.468 4.320 -0.032 0.000 0.215 558 A C 1.165 178.776 177.584 0.046 0.000 1.181 558 A CA 1.321 53.305 52.037 -0.089 0.000 0.620 558 A CB 0.024 18.922 19.000 -0.171 0.000 0.821 558 A HN 1.011 nan 8.150 nan 0.000 0.443 559 S N -3.924 111.673 115.700 -0.172 0.000 2.615 559 S HA 0.501 4.952 4.470 -0.032 0.000 0.269 559 S C -2.888 171.460 174.600 -0.421 0.000 1.161 559 S CA -0.667 57.386 58.200 -0.245 0.000 0.817 559 S CB 0.967 64.148 63.200 -0.033 0.000 1.131 559 S HN -0.111 nan 8.310 nan 0.000 0.467 560 P HA 0.013 nan 4.420 nan 0.000 0.223 560 P C 0.472 177.802 177.300 0.050 0.000 1.144 560 P CA 1.200 64.196 63.100 -0.173 0.000 0.783 560 P CB -0.000 31.694 31.700 -0.010 0.000 0.771 561 E N -2.331 117.879 120.200 0.018 0.000 2.474 561 E HA 0.085 4.416 4.350 -0.032 0.000 0.194 561 E C 0.052 176.710 176.600 0.097 0.000 1.041 561 E CA 0.118 56.567 56.400 0.082 0.000 0.874 561 E CB -0.066 29.667 29.700 0.055 0.000 0.914 561 E HN 0.113 nan 8.360 nan 0.000 0.498 562 C N 0.559 119.864 119.300 0.009 0.000 2.716 562 C HA 0.567 5.008 4.460 -0.032 0.000 0.366 562 C C -0.820 174.065 174.990 -0.174 0.000 1.073 562 C CA -0.889 58.133 59.018 0.007 0.000 1.260 562 C CB -0.197 27.564 27.740 0.034 0.000 1.755 562 C HN 0.131 nan 8.230 nan 0.000 0.475 563 V N 3.529 123.325 119.914 -0.196 0.000 2.881 563 V HA 0.768 4.869 4.120 -0.032 0.000 0.316 563 V C -0.753 175.262 176.094 -0.132 0.000 1.070 563 V CA -0.592 61.511 62.300 -0.329 0.000 0.976 563 V CB 1.815 33.321 31.823 -0.528 0.000 1.038 563 V HN 0.863 nan 8.190 nan 0.000 0.446 564 K N 2.441 122.706 120.400 -0.224 0.000 2.507 564 K HA 0.533 4.834 4.320 -0.032 0.000 0.251 564 K C -1.401 175.112 176.600 -0.144 0.000 0.943 564 K CA -0.779 55.415 56.287 -0.156 0.000 0.794 564 K CB 2.342 34.666 32.500 -0.294 0.000 1.188 564 K HN 0.716 nan 8.250 nan 0.000 0.428 565 L N 2.416 123.576 121.223 -0.105 0.000 2.453 565 L HA 0.250 4.571 4.340 -0.032 0.000 0.272 565 L C 0.530 177.359 176.870 -0.068 0.000 1.182 565 L CA 0.832 55.587 54.840 -0.143 0.000 0.858 565 L CB 0.716 42.615 42.059 -0.266 0.000 1.120 565 L HN 0.784 nan 8.230 nan 0.000 0.474 566 G N 3.061 111.848 108.800 -0.022 0.000 2.509 566 G HA2 0.157 4.098 3.960 -0.032 0.000 0.269 566 G HA3 0.157 4.098 3.960 -0.032 0.000 0.269 566 G C -0.613 174.384 174.900 0.162 0.000 1.416 566 G CA -0.701 44.441 45.100 0.070 0.000 1.052 566 G HN 0.687 nan 8.290 nan 0.000 0.542 567 D N -0.296 120.194 120.400 0.150 0.000 2.449 567 D HA 0.063 4.684 4.640 -0.032 0.000 0.236 567 D C 0.248 176.558 176.300 0.016 0.000 1.149 567 D CA 0.551 54.656 54.000 0.175 0.000 0.878 567 D CB 0.511 41.412 40.800 0.168 0.000 1.198 567 D HN 0.053 nan 8.370 nan 0.000 0.446 568 F N 0.388 120.220 119.950 -0.196 0.000 2.595 568 F HA 0.112 4.614 4.527 -0.042 0.000 0.359 568 F C 1.914 177.516 175.800 -0.330 0.000 1.147 568 F CA 0.020 57.682 58.000 -0.563 0.000 1.341 568 F CB 0.329 39.132 39.000 -0.328 0.000 1.104 568 F HN 0.195 nan 8.300 nan 0.000 0.603 569 G N 3.412 112.040 108.800 -0.287 0.000 2.305 569 G HA2 0.050 3.991 3.960 -0.032 0.000 0.243 569 G HA3 0.050 3.991 3.960 -0.032 0.000 0.243 569 G C 0.850 175.632 174.900 -0.197 0.000 1.288 569 G CA -0.541 44.441 45.100 -0.197 0.000 0.901 569 G HN 0.953 nan 8.290 nan 0.000 0.516 570 L N 2.754 123.881 121.223 -0.161 0.000 2.187 570 L HA -0.131 4.190 4.340 -0.032 0.000 0.213 570 L C 2.775 179.429 176.870 -0.360 0.000 1.100 570 L CA 2.002 56.711 54.840 -0.220 0.000 0.765 570 L CB -0.112 41.770 42.059 -0.295 0.000 0.904 570 L HN 0.646 nan 8.230 nan 0.000 0.437 571 S N 0.091 115.581 115.700 -0.350 0.000 2.547 571 S HA -0.195 4.256 4.470 -0.032 0.000 0.235 571 S C 1.816 176.175 174.600 -0.401 0.000 0.980 571 S CA 0.758 58.748 58.200 -0.351 0.000 0.941 571 S CB -0.668 62.305 63.200 -0.379 0.000 0.763 571 S HN 0.752 nan 8.310 nan 0.000 0.532 572 R N -0.623 119.549 120.500 -0.546 0.000 2.323 572 R HA 0.131 4.452 4.340 -0.032 0.000 0.198 572 R C 0.535 176.524 176.300 -0.518 0.000 0.988 572 R CA 0.672 56.421 56.100 -0.585 0.000 1.041 572 R CB -0.571 29.302 30.300 -0.712 0.000 0.926 572 R HN 0.487 nan 8.270 nan 0.000 0.476 573 Y N -0.355 119.820 120.300 -0.208 0.000 2.481 573 Y HA 0.385 4.914 4.550 -0.035 0.000 0.247 573 Y C 0.359 176.286 175.900 0.044 0.000 1.151 573 Y CA -1.032 57.009 58.100 -0.098 0.000 1.238 573 Y CB 0.498 38.803 38.460 -0.260 0.000 1.179 573 Y HN 0.062 nan 8.280 nan 0.000 0.524 585 T N 1.763 116.330 114.554 0.021 0.000 3.200 585 T HA 0.397 4.728 4.350 -0.032 0.000 0.284 585 T C 0.608 175.319 174.700 0.019 0.000 1.009 585 T CA 0.059 62.172 62.100 0.021 0.000 0.907 585 T CB -0.091 68.787 68.868 0.017 0.000 1.120 585 T HN 0.913 nan 8.240 nan 0.000 0.534 586 R N 1.223 121.736 120.500 0.021 0.000 3.332 586 R HA -0.107 4.214 4.340 -0.032 0.000 0.263 586 R C -0.641 175.672 176.300 0.021 0.000 1.053 586 R CA -0.014 56.101 56.100 0.024 0.000 0.705 586 R CB -2.190 28.123 30.300 0.021 0.000 1.166 586 R HN 0.463 nan 8.270 nan 0.000 0.427 587 L N 1.669 122.912 121.223 0.032 0.000 2.461 587 L HA 0.148 4.469 4.340 -0.032 0.000 0.272 587 L C -0.988 175.928 176.870 0.077 0.000 1.197 587 L CA -1.383 53.485 54.840 0.045 0.000 0.836 587 L CB 0.145 42.244 42.059 0.068 0.000 1.105 587 L HN -0.001 nan 8.230 nan 0.000 0.477 588 P HA 0.061 nan 4.420 nan 0.000 0.230 588 P C 0.977 178.496 177.300 0.365 0.000 1.791 588 P CA -0.232 62.977 63.100 0.181 0.000 1.020 588 P CB 0.066 31.738 31.700 -0.047 0.000 1.977 589 I N 1.100 121.813 120.570 0.238 0.000 2.185 589 I HA -0.257 3.894 4.170 -0.032 0.000 0.246 589 I C 1.830 178.033 176.117 0.142 0.000 1.088 589 I CA 1.696 63.072 61.300 0.128 0.000 1.347 589 I CB -1.131 36.882 38.000 0.021 0.000 1.041 589 I HN 0.247 nan 8.210 nan 0.000 0.415 590 K N -0.978 119.551 120.400 0.214 0.000 2.504 590 K HA -0.126 4.175 4.320 -0.032 0.000 0.195 590 K C 1.678 178.259 176.600 -0.032 0.000 1.036 590 K CA 0.710 56.985 56.287 -0.021 0.000 0.984 590 K CB 0.010 32.328 32.500 -0.303 0.000 0.788 590 K HN 0.463 nan 8.250 nan 0.000 0.488 591 W N -0.019 121.368 121.300 0.145 0.000 2.998 591 W HA 0.269 4.911 4.660 -0.031 0.000 0.336 591 W C 0.201 176.895 176.519 0.291 0.000 1.112 591 W CA -0.464 57.013 57.345 0.220 0.000 1.682 591 W CB 0.311 29.884 29.460 0.188 0.000 1.065 591 W HN -0.016 nan 8.180 nan 0.000 0.570 592 M N 0.847 120.648 119.600 0.334 0.000 2.367 592 M HA 0.138 4.599 4.480 -0.032 0.000 0.339 592 M C 1.012 177.024 176.300 -0.481 0.000 1.177 592 M CA -0.121 55.221 55.300 0.069 0.000 1.068 592 M CB 1.645 34.265 32.600 0.034 0.000 1.602 592 M HN -0.277 nan 8.290 nan 0.000 0.457 593 S N 1.890 117.113 115.700 -0.795 0.000 2.579 593 S HA 0.200 4.651 4.470 -0.032 0.000 0.275 593 S C -2.156 171.807 174.600 -1.061 0.000 1.345 593 S CA -0.987 56.301 58.200 -1.519 0.000 1.031 593 S CB 0.352 63.069 63.200 -0.804 0.000 0.892 593 S HN 0.458 nan 8.310 nan 0.000 0.529 594 P HA -0.164 nan 4.420 nan 0.000 0.216 594 P C 1.651 178.602 177.300 -0.580 0.000 1.150 594 P CA 1.405 64.024 63.100 -0.802 0.000 0.837 594 P CB -0.066 30.974 31.700 -1.100 0.000 0.786 595 E N -0.376 119.526 120.200 -0.496 0.000 2.204 595 E HA -0.093 4.238 4.350 -0.032 0.000 0.194 595 E C 1.594 177.995 176.600 -0.331 0.000 0.989 595 E CA 1.344 57.615 56.400 -0.215 0.000 0.824 595 E CB -1.100 28.544 29.700 -0.094 0.000 0.756 595 E HN 0.160 nan 8.360 nan 0.000 0.477 596 S N 1.334 116.724 115.700 -0.517 0.000 2.355 596 S HA -0.008 4.443 4.470 -0.032 0.000 0.222 596 S C 2.175 176.498 174.600 -0.461 0.000 1.031 596 S CA 1.054 58.821 58.200 -0.721 0.000 0.993 596 S CB -0.260 62.483 63.200 -0.762 0.000 0.859 596 S HN 0.229 nan 8.310 nan 0.000 0.453 597 I N 2.165 122.502 120.570 -0.389 0.000 2.142 597 I HA -0.190 3.961 4.170 -0.032 0.000 0.240 597 I C 2.065 177.976 176.117 -0.344 0.000 1.078 597 I CA 1.036 62.157 61.300 -0.298 0.000 1.343 597 I CB -0.388 37.431 38.000 -0.301 0.000 1.046 597 I HN 0.231 nan 8.210 nan 0.000 0.405 598 N N 0.160 118.546 118.700 -0.523 0.000 2.300 598 N HA -0.044 4.677 4.740 -0.032 0.000 0.179 598 N C 0.951 175.940 175.510 -0.869 0.000 1.016 598 N CA 1.291 53.844 53.050 -0.827 0.000 0.876 598 N CB 0.119 37.797 38.487 -1.348 0.000 0.979 598 N HN 0.281 nan 8.380 nan 0.000 0.432 599 F N -0.434 119.425 119.950 -0.152 0.000 2.825 599 F HA 0.386 4.893 4.527 -0.032 0.000 0.322 599 F C 0.157 175.876 175.800 -0.135 0.000 1.127 599 F CA -0.580 57.347 58.000 -0.121 0.000 1.164 599 F CB 0.102 39.033 39.000 -0.115 0.000 1.101 599 F HN -0.291 nan 8.300 nan 0.000 0.529 600 R N 0.551 121.001 120.500 -0.082 0.000 3.627 600 R HA -0.221 4.100 4.340 -0.032 0.000 0.281 600 R C -0.337 175.852 176.300 -0.185 0.000 1.140 600 R CA 0.464 56.512 56.100 -0.088 0.000 0.761 600 R CB -1.873 28.502 30.300 0.125 0.000 1.181 600 R HN 0.310 nan 8.270 nan 0.000 0.472 601 R N 0.655 120.950 120.500 -0.341 0.000 2.265 601 R HA 0.317 4.638 4.340 -0.032 0.000 0.314 601 R C -0.568 175.393 176.300 -0.565 0.000 1.053 601 R CA -0.058 55.890 56.100 -0.253 0.000 0.931 601 R CB 0.511 30.739 30.300 -0.121 0.000 1.024 601 R HN -0.052 nan 8.270 nan 0.000 0.457 602 F N 1.383 121.340 119.950 0.012 0.000 2.496 602 F HA 0.295 4.803 4.527 -0.031 0.000 0.341 602 F C 0.538 176.359 175.800 0.035 0.000 1.134 602 F CA -0.579 57.434 58.000 0.021 0.000 0.968 602 F CB 2.067 41.075 39.000 0.012 0.000 1.205 602 F HN 0.469 nan 8.300 nan 0.000 0.436 603 T N -2.280 112.379 114.554 0.174 0.000 2.838 603 T HA 0.317 4.648 4.350 -0.032 0.000 0.292 603 T C 0.792 175.592 174.700 0.167 0.000 1.113 603 T CA -0.585 61.595 62.100 0.134 0.000 1.008 603 T CB 1.521 70.433 68.868 0.074 0.000 1.259 603 T HN 0.298 nan 8.240 nan 0.000 0.520 604 T N 1.056 115.702 114.554 0.153 0.000 2.759 604 T HA -0.041 4.290 4.350 -0.032 0.000 0.269 604 T C 2.335 177.143 174.700 0.180 0.000 1.042 604 T CA 1.698 63.925 62.100 0.212 0.000 1.140 604 T CB -0.886 68.100 68.868 0.198 0.000 0.864 604 T HN 0.824 nan 8.240 nan 0.000 0.455 605 A N 1.409 124.287 122.820 0.097 0.000 1.972 605 A HA -0.099 4.202 4.320 -0.032 0.000 0.219 605 A C 2.577 180.236 177.584 0.125 0.000 1.169 605 A CA 1.883 53.956 52.037 0.060 0.000 0.635 605 A CB -0.747 18.277 19.000 0.041 0.000 0.810 605 A HN 0.471 nan 8.150 nan 0.000 0.446 606 S N 0.213 115.993 115.700 0.133 0.000 2.382 606 S HA -0.141 4.310 4.470 -0.032 0.000 0.228 606 S C 1.559 176.340 174.600 0.302 0.000 1.027 606 S CA 1.310 59.603 58.200 0.156 0.000 0.991 606 S CB -0.401 62.834 63.200 0.060 0.000 0.823 606 S HN 0.589 nan 8.310 nan 0.000 0.469 607 D N 1.183 121.779 120.400 0.326 0.000 2.144 607 D HA -0.049 4.572 4.640 -0.032 0.000 0.199 607 D C 1.977 178.584 176.300 0.512 0.000 0.984 607 D CA 0.575 54.842 54.000 0.445 0.000 0.834 607 D CB -0.413 40.677 40.800 0.484 0.000 0.955 607 D HN 0.171 nan 8.370 nan 0.000 0.465 608 V N 0.717 120.755 119.914 0.207 0.000 2.295 608 V HA -0.208 3.893 4.120 -0.032 0.000 0.246 608 V C 2.179 178.404 176.094 0.218 0.000 1.049 608 V CA 1.383 63.617 62.300 -0.110 0.000 1.024 608 V CB -0.487 31.085 31.823 -0.417 0.000 0.648 608 V HN 0.409 nan 8.190 nan 0.000 0.447 609 W N 0.231 121.613 121.300 0.136 0.000 2.317 609 W HA -0.295 4.345 4.660 -0.033 0.000 0.318 609 W C 2.448 179.194 176.519 0.379 0.000 1.227 609 W CA 2.635 60.144 57.345 0.273 0.000 1.269 609 W CB -0.493 29.099 29.460 0.220 0.000 1.155 609 W HN 0.266 nan 8.180 nan 0.000 0.484 610 M N -0.375 119.653 119.600 0.712 0.000 2.132 610 M HA -0.230 4.231 4.480 -0.032 0.000 0.263 610 M C 2.375 178.976 176.300 0.503 0.000 1.065 610 M CA 2.072 57.753 55.300 0.635 0.000 1.122 610 M CB -0.893 32.027 32.600 0.533 0.000 1.365 610 M HN -0.034 nan 8.290 nan 0.000 0.411 611 F N 0.983 121.142 119.950 0.348 0.000 2.126 611 F HA -0.179 4.330 4.527 -0.029 0.000 0.299 611 F C 2.142 178.058 175.800 0.195 0.000 1.096 611 F CA 1.764 59.932 58.000 0.281 0.000 1.255 611 F CB -0.680 38.565 39.000 0.408 0.000 0.997 611 F HN 0.166 nan 8.300 nan 0.000 0.479 612 A N -0.143 122.645 122.820 -0.053 0.000 1.933 612 A HA -0.091 4.210 4.320 -0.032 0.000 0.218 612 A C 2.291 179.925 177.584 0.082 0.000 1.175 612 A CA 1.786 53.635 52.037 -0.314 0.000 0.628 612 A CB -1.362 17.179 19.000 -0.764 0.000 0.814 612 A HN 0.292 nan 8.150 nan 0.000 0.444 613 V N -0.996 119.152 119.914 0.390 0.000 2.343 613 V HA -0.317 3.784 4.120 -0.032 0.000 0.247 613 V C 2.662 178.950 176.094 0.323 0.000 1.051 613 V CA 1.870 64.399 62.300 0.382 0.000 1.036 613 V CB -1.324 30.661 31.823 0.270 0.000 0.654 613 V HN 0.790 nan 8.190 nan 0.000 0.451 614 C N 0.026 119.477 119.300 0.251 0.000 2.413 614 C HA -0.245 4.196 4.460 -0.032 0.000 0.276 614 C C 2.870 177.869 174.990 0.015 0.000 1.236 614 C CA 1.783 60.904 59.018 0.171 0.000 1.735 614 C CB -0.897 26.914 27.740 0.119 0.000 2.031 614 C HN 0.566 nan 8.230 nan 0.000 0.474 615 M N -1.225 118.244 119.600 -0.219 0.000 2.108 615 M HA -0.175 4.286 4.480 -0.032 0.000 0.261 615 M C 2.075 178.372 176.300 -0.006 0.000 1.066 615 M CA 2.325 57.493 55.300 -0.219 0.000 1.107 615 M CB -0.666 31.685 32.600 -0.414 0.000 1.356 615 M HN 0.738 nan 8.290 nan 0.000 0.406 616 W N 1.745 123.025 121.300 -0.034 0.000 2.335 616 W HA -0.202 4.438 4.660 -0.033 0.000 0.311 616 W C 2.051 178.585 176.519 0.024 0.000 1.213 616 W CA 1.845 59.225 57.345 0.059 0.000 1.274 616 W CB -0.137 29.436 29.460 0.189 0.000 1.148 616 W HN 0.200 nan 8.180 nan 0.000 0.498 617 E N 0.115 120.511 120.200 0.327 0.000 2.058 617 E HA -0.282 4.049 4.350 -0.032 0.000 0.194 617 E C 2.106 178.673 176.600 -0.054 0.000 0.997 617 E CA 2.048 58.548 56.400 0.167 0.000 0.801 617 E CB -0.577 29.303 29.700 0.300 0.000 0.746 617 E HN 0.377 nan 8.360 nan 0.000 0.450 618 I N 0.554 121.095 120.570 -0.049 0.000 2.163 618 I HA -0.280 3.871 4.170 -0.032 0.000 0.243 618 I C 2.115 178.039 176.117 -0.323 0.000 1.085 618 I CA 0.869 62.103 61.300 -0.110 0.000 1.347 618 I CB -0.127 37.846 38.000 -0.045 0.000 1.044 618 I HN 0.103 nan 8.210 nan 0.000 0.408 619 L N -0.052 120.967 121.223 -0.340 0.000 2.376 619 L HA -0.084 4.237 4.340 -0.032 0.000 0.219 619 L C 2.079 178.600 176.870 -0.581 0.000 1.133 619 L CA 1.432 55.998 54.840 -0.457 0.000 0.816 619 L CB -0.545 41.337 42.059 -0.295 0.000 0.933 619 L HN 0.061 nan 8.230 nan 0.000 0.449 620 S N -1.139 114.235 115.700 -0.543 0.000 2.634 620 S HA 0.168 4.619 4.470 -0.032 0.000 0.221 620 S C 0.187 174.735 174.600 -0.087 0.000 0.952 620 S CA -0.422 57.524 58.200 -0.424 0.000 0.930 620 S CB -0.387 62.304 63.200 -0.847 0.000 0.780 620 S HN 0.338 nan 8.310 nan 0.000 0.498 621 F N 0.954 120.835 119.950 -0.114 0.000 3.091 621 F HA -0.251 4.257 4.527 -0.031 0.000 0.288 621 F C 1.303 177.101 175.800 -0.003 0.000 0.907 621 F CA 0.554 58.533 58.000 -0.035 0.000 1.028 621 F CB -2.078 36.895 39.000 -0.044 0.000 1.022 621 F HN 0.388 nan 8.300 nan 0.000 0.665 622 G N -0.728 108.125 108.800 0.089 0.000 2.141 622 G HA2 -0.311 3.630 3.960 -0.032 0.000 0.231 622 G HA3 -0.311 3.630 3.960 -0.032 0.000 0.231 622 G C 0.410 175.400 174.900 0.151 0.000 0.984 622 G CA -0.080 45.098 45.100 0.130 0.000 0.660 622 G HN 0.486 nan 8.290 nan 0.000 0.525 623 K N 0.406 120.868 120.400 0.102 0.000 2.469 623 K HA 0.148 4.449 4.320 -0.032 0.000 0.274 623 K C 0.793 177.616 176.600 0.371 0.000 0.983 623 K CA 0.119 56.509 56.287 0.172 0.000 0.974 623 K CB 0.436 33.017 32.500 0.137 0.000 0.913 623 K HN 0.453 nan 8.250 nan 0.000 0.493 624 Q N 4.053 124.077 119.800 0.373 0.000 2.296 624 Q HA 0.122 4.443 4.340 -0.032 0.000 0.262 624 Q C -2.182 173.989 176.000 0.285 0.000 0.981 624 Q CA -1.862 54.137 55.803 0.327 0.000 0.905 624 Q CB 0.805 29.710 28.738 0.278 0.000 1.186 624 Q HN 0.245 nan 8.270 nan 0.000 0.399 625 P HA -0.070 nan 4.420 nan 0.000 0.268 625 P C -0.707 176.109 177.300 -0.806 0.000 1.205 625 P CA 0.379 62.981 63.100 -0.828 0.000 0.771 625 P CB 0.091 31.125 31.700 -1.110 0.000 0.858 626 F N 0.054 119.275 119.950 -1.214 0.000 3.090 626 F HA -0.266 4.242 4.527 -0.032 0.000 0.282 626 F C 1.316 176.366 175.800 -1.251 0.000 0.923 626 F CA 0.057 56.959 58.000 -1.831 0.000 0.977 626 F CB -2.505 35.783 39.000 -1.187 0.000 0.954 626 F HN 0.293 nan 8.300 nan 0.000 0.695 627 F N -1.411 118.261 119.950 -0.464 0.000 2.408 627 F HA -0.065 4.442 4.527 -0.032 0.000 0.300 627 F C 1.860 177.688 175.800 0.048 0.000 1.090 627 F CA 0.737 58.705 58.000 -0.052 0.000 1.427 627 F CB -1.012 38.090 39.000 0.170 0.000 1.070 627 F HN 0.229 nan 8.300 nan 0.000 0.549 628 W N 1.307 122.409 121.300 -0.330 0.000 3.256 628 W HA 0.502 5.143 4.660 -0.032 0.000 0.269 628 W C -0.583 175.901 176.519 -0.058 0.000 1.310 628 W CA -0.693 56.565 57.345 -0.144 0.000 1.673 628 W CB -0.661 28.611 29.460 -0.314 0.000 1.115 628 W HN -0.148 nan 8.180 nan 0.000 0.686 629 L N 1.281 122.262 121.223 -0.404 0.000 2.319 629 L HA 0.466 4.787 4.340 -0.032 0.000 0.267 629 L C 0.118 176.884 176.870 -0.174 0.000 1.011 629 L CA -1.200 53.462 54.840 -0.295 0.000 0.818 629 L CB 1.986 43.750 42.059 -0.492 0.000 1.316 629 L HN -0.157 nan 8.230 nan 0.000 0.432 630 E N 0.682 120.811 120.200 -0.118 0.000 2.313 630 E HA 0.129 4.460 4.350 -0.032 0.000 0.272 630 E C 0.127 176.652 176.600 -0.124 0.000 1.038 630 E CA -0.566 55.786 56.400 -0.081 0.000 0.863 630 E CB 0.948 30.621 29.700 -0.045 0.000 1.060 630 E HN 0.426 nan 8.360 nan 0.000 0.402 631 N N 2.214 120.862 118.700 -0.087 0.000 2.091 631 N HA -0.251 4.470 4.740 -0.032 0.000 0.193 631 N C 1.459 176.895 175.510 -0.124 0.000 1.021 631 N CA 1.643 54.635 53.050 -0.097 0.000 0.862 631 N CB -0.196 38.270 38.487 -0.034 0.000 1.018 631 N HN 0.496 nan 8.380 nan 0.000 0.429 632 K N 0.146 120.489 120.400 -0.096 0.000 2.360 632 K HA -0.043 4.258 4.320 -0.032 0.000 0.201 632 K C 0.510 177.036 176.600 -0.124 0.000 1.046 632 K CA 1.317 57.545 56.287 -0.097 0.000 0.945 632 K CB 0.104 32.564 32.500 -0.066 0.000 0.750 632 K HN 0.045 nan 8.250 nan 0.000 0.464 633 D N 0.939 121.248 120.400 -0.151 0.000 2.323 633 D HA -0.039 4.582 4.640 -0.032 0.000 0.209 633 D C 1.890 178.038 176.300 -0.252 0.000 0.973 633 D CA 0.508 54.406 54.000 -0.169 0.000 0.874 633 D CB 0.218 40.922 40.800 -0.161 0.000 0.930 633 D HN 0.078 nan 8.370 nan 0.000 0.521 634 V N 1.220 120.938 119.914 -0.326 0.000 2.307 634 V HA -0.202 3.899 4.120 -0.032 0.000 0.245 634 V C 2.430 178.290 176.094 -0.390 0.000 1.045 634 V CA 0.942 62.937 62.300 -0.509 0.000 1.024 634 V CB -0.256 31.236 31.823 -0.551 0.000 0.651 634 V HN 0.102 nan 8.190 nan 0.000 0.449 635 I N 1.252 121.662 120.570 -0.266 0.000 2.286 635 I HA -0.126 4.025 4.170 -0.032 0.000 0.248 635 I C 2.305 178.341 176.117 -0.135 0.000 1.115 635 I CA 1.759 62.941 61.300 -0.197 0.000 1.392 635 I CB -0.900 36.990 38.000 -0.183 0.000 1.065 635 I HN 0.236 nan 8.210 nan 0.000 0.418 636 G N -0.351 108.368 108.800 -0.135 0.000 2.446 636 G HA2 -0.223 3.718 3.960 -0.032 0.000 0.217 636 G HA3 -0.223 3.718 3.960 -0.032 0.000 0.217 636 G C 1.719 176.568 174.900 -0.085 0.000 1.168 636 G CA 1.170 46.213 45.100 -0.095 0.000 0.771 636 G HN 0.348 nan 8.290 nan 0.000 0.551 637 V N 1.039 120.874 119.914 -0.131 0.000 2.287 637 V HA -0.155 3.946 4.120 -0.032 0.000 0.248 637 V C 2.955 179.017 176.094 -0.054 0.000 1.053 637 V CA 1.696 63.932 62.300 -0.106 0.000 1.027 637 V CB -0.457 31.247 31.823 -0.198 0.000 0.646 637 V HN 0.369 nan 8.190 nan 0.000 0.447 638 L N -0.483 120.694 121.223 -0.076 0.000 2.083 638 L HA -0.209 4.112 4.340 -0.032 0.000 0.209 638 L C 2.498 179.460 176.870 0.154 0.000 1.083 638 L CA 1.669 56.555 54.840 0.077 0.000 0.752 638 L CB -0.653 41.457 42.059 0.086 0.000 0.899 638 L HN 0.399 nan 8.230 nan 0.000 0.433 639 E N 0.239 120.482 120.200 0.073 0.000 2.152 639 E HA -0.186 4.145 4.350 -0.032 0.000 0.192 639 E C 2.038 178.606 176.600 -0.053 0.000 0.983 639 E CA 0.786 57.178 56.400 -0.012 0.000 0.818 639 E CB 0.081 29.756 29.700 -0.042 0.000 0.758 639 E HN 0.405 nan 8.360 nan 0.000 0.467 640 K N -0.686 119.703 120.400 -0.017 0.000 2.362 640 K HA -0.038 4.263 4.320 -0.032 0.000 0.200 640 K C 1.190 177.799 176.600 0.016 0.000 1.046 640 K CA 0.674 56.956 56.287 -0.009 0.000 0.952 640 K CB 0.222 32.722 32.500 -0.001 0.000 0.753 640 K HN 0.267 nan 8.250 nan 0.000 0.466 641 G N 1.399 110.229 108.800 0.049 0.000 2.176 641 G HA2 -0.186 3.755 3.960 -0.032 0.000 0.232 641 G HA3 -0.186 3.755 3.960 -0.032 0.000 0.232 641 G C -0.558 174.402 174.900 0.101 0.000 0.986 641 G CA -0.114 45.036 45.100 0.085 0.000 0.643 641 G HN 0.229 nan 8.290 nan 0.000 0.522 642 D N 0.680 121.135 120.400 0.091 0.000 2.372 642 D HA 0.607 5.228 4.640 -0.032 0.000 0.243 642 D C 0.999 177.379 176.300 0.135 0.000 1.121 642 D CA 0.318 54.385 54.000 0.111 0.000 0.898 642 D CB 0.733 41.599 40.800 0.111 0.000 1.202 642 D HN 0.231 nan 8.370 nan 0.000 0.428 643 R N 0.650 121.230 120.500 0.133 0.000 2.869 643 R HA 0.452 4.773 4.340 -0.032 0.000 0.263 643 R C -0.375 175.899 176.300 -0.043 0.000 1.066 643 R CA -0.973 55.138 56.100 0.018 0.000 0.960 643 R CB 0.582 30.898 30.300 0.025 0.000 1.221 643 R HN 0.323 nan 8.270 nan 0.000 0.474 644 L N 3.867 124.786 121.223 -0.508 0.000 2.514 644 L HA 0.123 4.444 4.340 -0.032 0.000 0.280 644 L C -1.592 175.326 176.870 0.079 0.000 1.223 644 L CA -1.015 53.472 54.840 -0.588 0.000 0.864 644 L CB 0.128 41.303 42.059 -1.472 0.000 1.118 644 L HN 0.235 nan 8.230 nan 0.000 0.494 645 P HA 0.062 nan 4.420 nan 0.000 0.276 645 P C -1.101 176.317 177.300 0.197 0.000 1.252 645 P CA -0.732 62.478 63.100 0.183 0.000 0.802 645 P CB 0.736 32.465 31.700 0.048 0.000 1.035 646 K N 2.152 122.277 120.400 -0.458 0.000 2.412 646 K HA 0.170 4.471 4.320 -0.032 0.000 0.284 646 K C -2.032 174.456 176.600 -0.186 0.000 1.046 646 K CA -1.319 54.571 56.287 -0.661 0.000 0.999 646 K CB -0.633 31.256 32.500 -1.019 0.000 0.941 646 K HN 0.290 nan 8.250 nan 0.000 0.474 647 P HA -0.048 nan 4.420 nan 0.000 0.267 647 P C -0.120 177.105 177.300 -0.124 0.000 1.200 647 P CA -0.107 62.876 63.100 -0.195 0.000 0.772 647 P CB 0.702 32.181 31.700 -0.369 0.000 0.855 648 D N 2.010 122.365 120.400 -0.075 0.000 2.133 648 D HA -0.177 4.444 4.640 -0.032 0.000 0.192 648 D C 1.152 177.435 176.300 -0.028 0.000 1.001 648 D CA 1.700 55.676 54.000 -0.040 0.000 0.844 648 D CB -0.204 40.590 40.800 -0.010 0.000 0.944 648 D HN 0.304 nan 8.370 nan 0.000 0.447 649 L N -0.158 121.062 121.223 -0.005 0.000 2.628 649 L HA 0.200 4.521 4.340 -0.032 0.000 0.229 649 L C 0.561 177.407 176.870 -0.040 0.000 1.137 649 L CA -0.560 54.284 54.840 0.007 0.000 0.909 649 L CB 0.259 42.378 42.059 0.100 0.000 1.137 649 L HN 0.138 nan 8.230 nan 0.000 0.470 650 C N 2.645 121.903 119.300 -0.071 0.000 2.651 650 C HA 0.205 4.646 4.460 -0.032 0.000 0.410 650 C C -1.741 173.234 174.990 -0.024 0.000 1.372 650 C CA -1.335 57.647 59.018 -0.060 0.000 1.707 650 C CB -0.027 27.683 27.740 -0.049 0.000 2.501 650 C HN 0.081 nan 8.230 nan 0.000 0.598 651 P HA 0.116 nan 4.420 nan 0.000 0.264 651 P C -1.969 175.349 177.300 0.030 0.000 1.193 651 P CA -0.568 62.533 63.100 0.002 0.000 0.763 651 P CB 0.274 31.974 31.700 -0.001 0.000 0.810 652 P HA -0.200 nan 4.420 nan 0.000 0.216 652 P C 1.527 178.875 177.300 0.080 0.000 1.150 652 P CA 0.908 64.050 63.100 0.070 0.000 0.843 652 P CB -0.078 31.649 31.700 0.044 0.000 0.787 653 V N -0.496 119.442 119.914 0.040 0.000 2.324 653 V HA -0.247 3.854 4.120 -0.032 0.000 0.250 653 V C 2.043 178.143 176.094 0.009 0.000 1.060 653 V CA 1.822 64.134 62.300 0.020 0.000 1.042 653 V CB -1.043 30.785 31.823 0.009 0.000 0.650 653 V HN 0.021 nan 8.190 nan 0.000 0.450 654 L N -1.414 119.820 121.223 0.019 0.000 2.156 654 L HA -0.121 4.200 4.340 -0.032 0.000 0.208 654 L C 2.461 179.325 176.870 -0.010 0.000 1.095 654 L CA 1.916 56.751 54.840 -0.007 0.000 0.770 654 L CB -0.714 41.342 42.059 -0.006 0.000 0.914 654 L HN 0.487 nan 8.230 nan 0.000 0.439 655 Y N 1.122 121.382 120.300 -0.067 0.000 2.242 655 Y HA -0.236 4.295 4.550 -0.032 0.000 0.291 655 Y C 2.658 178.501 175.900 -0.095 0.000 1.137 655 Y CA 1.847 59.911 58.100 -0.060 0.000 1.181 655 Y CB -0.469 37.997 38.460 0.011 0.000 0.989 655 Y HN 0.060 nan 8.280 nan 0.000 0.527 656 T N 0.907 115.407 114.554 -0.090 0.000 2.720 656 T HA -0.207 4.124 4.350 -0.032 0.000 0.268 656 T C 1.822 176.376 174.700 -0.242 0.000 1.037 656 T CA 1.478 63.480 62.100 -0.163 0.000 1.144 656 T CB -0.633 68.205 68.868 -0.050 0.000 0.864 656 T HN 0.224 nan 8.240 nan 0.000 0.444 657 L N 0.857 121.955 121.223 -0.208 0.000 2.017 657 L HA 0.014 4.335 4.340 -0.032 0.000 0.208 657 L C 2.384 179.004 176.870 -0.415 0.000 1.073 657 L CA 1.736 56.439 54.840 -0.228 0.000 0.745 657 L CB -0.693 41.281 42.059 -0.142 0.000 0.894 657 L HN 0.279 nan 8.230 nan 0.000 0.432 658 M N -1.277 117.972 119.600 -0.585 0.000 2.080 658 M HA -0.231 4.230 4.480 -0.032 0.000 0.260 658 M C 2.138 177.645 176.300 -1.322 0.000 1.068 658 M CA 2.457 57.075 55.300 -1.136 0.000 1.109 658 M CB -0.906 30.947 32.600 -1.245 0.000 1.342 658 M HN 0.543 nan 8.290 nan 0.000 0.405 659 T N -1.205 112.834 114.554 -0.858 0.000 2.833 659 T HA -0.126 4.205 4.350 -0.032 0.000 0.269 659 T C 1.803 176.324 174.700 -0.299 0.000 1.054 659 T CA 1.089 62.909 62.100 -0.466 0.000 1.135 659 T CB -0.414 68.242 68.868 -0.354 0.000 0.869 659 T HN 0.402 nan 8.240 nan 0.000 0.466 660 R N 0.078 120.395 120.500 -0.305 0.000 2.092 660 R HA 0.048 4.369 4.340 -0.032 0.000 0.231 660 R C 2.748 178.930 176.300 -0.197 0.000 1.119 660 R CA 1.458 57.446 56.100 -0.186 0.000 0.970 660 R CB -0.946 29.261 30.300 -0.155 0.000 0.864 660 R HN 0.432 nan 8.270 nan 0.000 0.440 661 C N -0.545 118.534 119.300 -0.368 0.000 2.419 661 C HA -0.068 4.373 4.460 -0.032 0.000 0.283 661 C C 1.213 176.043 174.990 -0.267 0.000 1.373 661 C CA 0.037 58.842 59.018 -0.356 0.000 1.781 661 C CB -0.763 26.652 27.740 -0.541 0.000 1.886 661 C HN 0.584 nan 8.230 nan 0.000 0.520 662 W N 1.076 122.144 121.300 -0.386 0.000 3.151 662 W HA 0.303 4.944 4.660 -0.032 0.000 0.424 662 W C 0.411 176.875 176.519 -0.092 0.000 1.012 662 W CA -1.034 55.893 57.345 -0.697 0.000 2.018 662 W CB -1.087 27.801 29.460 -0.954 0.000 1.087 662 W HN 0.300 nan 8.180 nan 0.000 0.740 663 D N 0.007 120.543 120.400 0.226 0.000 2.455 663 D HA -0.141 4.480 4.640 -0.032 0.000 0.241 663 D C 0.867 177.421 176.300 0.422 0.000 1.138 663 D CA 0.289 54.449 54.000 0.267 0.000 0.877 663 D CB 1.121 42.014 40.800 0.155 0.000 1.187 663 D HN 0.127 nan 8.370 nan 0.000 0.451 664 Y N 2.440 122.912 120.300 0.286 0.000 2.274 664 Y HA -0.193 4.338 4.550 -0.031 0.000 0.290 664 Y C 0.942 176.932 175.900 0.149 0.000 1.145 664 Y CA 1.089 59.331 58.100 0.236 0.000 1.203 664 Y CB 0.215 38.763 38.460 0.146 0.000 0.984 664 Y HN 0.356 nan 8.280 nan 0.000 0.533 665 D N 0.577 121.146 120.400 0.281 0.000 2.336 665 D HA 0.052 4.673 4.640 -0.032 0.000 0.249 665 D C -1.862 174.506 176.300 0.114 0.000 1.213 665 D CA -2.308 51.794 54.000 0.170 0.000 0.870 665 D CB 1.258 42.142 40.800 0.140 0.000 1.076 665 D HN 0.091 nan 8.370 nan 0.000 0.483 666 P HA -0.167 nan 4.420 nan 0.000 0.218 666 P C 1.256 178.584 177.300 0.046 0.000 1.148 666 P CA 1.052 64.187 63.100 0.058 0.000 0.822 666 P CB 0.009 31.723 31.700 0.022 0.000 0.784 667 S N -1.370 114.353 115.700 0.039 0.000 2.474 667 S HA -0.101 4.350 4.470 -0.032 0.000 0.235 667 S C 1.453 176.067 174.600 0.024 0.000 0.997 667 S CA 1.021 59.236 58.200 0.026 0.000 0.949 667 S CB -0.930 62.283 63.200 0.023 0.000 0.766 667 S HN 0.052 nan 8.310 nan 0.000 0.517 668 D N 1.259 121.682 120.400 0.038 0.000 2.348 668 D HA 0.156 4.777 4.640 -0.032 0.000 0.211 668 D C 0.615 176.924 176.300 0.015 0.000 0.998 668 D CA 0.168 54.186 54.000 0.031 0.000 0.873 668 D CB 0.025 40.854 40.800 0.050 0.000 0.925 668 D HN 0.474 nan 8.370 nan 0.000 0.524 669 R N 1.322 121.832 120.500 0.017 0.000 2.641 669 R HA 0.241 4.562 4.340 -0.032 0.000 0.269 669 R C -2.277 173.986 176.300 -0.061 0.000 1.074 669 R CA -1.311 54.778 56.100 -0.019 0.000 1.133 669 R CB 0.010 30.312 30.300 0.004 0.000 1.029 669 R HN -0.064 nan 8.270 nan 0.000 0.488 670 P HA 0.028 nan 4.420 nan 0.000 0.270 670 P C -0.614 176.585 177.300 -0.168 0.000 1.223 670 P CA 0.070 63.102 63.100 -0.113 0.000 0.785 670 P CB 0.585 32.212 31.700 -0.122 0.000 0.923 671 R N 0.885 121.309 120.500 -0.126 0.000 2.528 671 R HA 0.296 4.617 4.340 -0.032 0.000 0.271 671 R C 1.042 177.251 176.300 -0.151 0.000 1.056 671 R CA -0.489 55.528 56.100 -0.139 0.000 1.117 671 R CB 0.040 30.321 30.300 -0.032 0.000 1.085 671 R HN 0.380 nan 8.270 nan 0.000 0.530 672 F N 0.653 120.565 119.950 -0.064 0.000 2.202 672 F HA -0.261 4.252 4.527 -0.024 0.000 0.301 672 F C 2.677 178.422 175.800 -0.091 0.000 1.082 672 F CA 1.961 59.886 58.000 -0.124 0.000 1.313 672 F CB -0.684 38.214 39.000 -0.171 0.000 1.024 672 F HN 0.673 nan 8.300 nan 0.000 0.495 673 T N -2.166 112.461 114.554 0.121 0.000 2.720 673 T HA -0.236 4.095 4.350 -0.032 0.000 0.268 673 T C 1.718 176.441 174.700 0.038 0.000 1.037 673 T CA 1.706 63.847 62.100 0.068 0.000 1.144 673 T CB -0.625 68.275 68.868 0.053 0.000 0.864 673 T HN 0.385 nan 8.240 nan 0.000 0.444 674 E N 1.172 121.382 120.200 0.016 0.000 2.072 674 E HA 0.018 4.350 4.350 -0.032 0.000 0.191 674 E C 2.316 178.917 176.600 0.002 0.000 0.985 674 E CA 1.049 57.449 56.400 -0.000 0.000 0.801 674 E CB -0.379 29.309 29.700 -0.021 0.000 0.750 674 E HN 0.460 nan 8.360 nan 0.000 0.452 675 L N 0.620 121.841 121.223 -0.005 0.000 2.083 675 L HA -0.179 4.142 4.340 -0.032 0.000 0.209 675 L C 2.469 179.364 176.870 0.042 0.000 1.083 675 L CA 0.640 55.490 54.840 0.018 0.000 0.752 675 L CB -0.383 41.684 42.059 0.012 0.000 0.899 675 L HN 0.054 nan 8.230 nan 0.000 0.433 676 V N -0.906 119.030 119.914 0.037 0.000 2.332 676 V HA -0.349 3.752 4.120 -0.032 0.000 0.248 676 V C 2.599 178.713 176.094 0.033 0.000 1.055 676 V CA 1.947 64.265 62.300 0.030 0.000 1.038 676 V CB -0.539 31.300 31.823 0.027 0.000 0.651 676 V HN 0.567 nan 8.190 nan 0.000 0.450 677 C N -0.449 118.870 119.300 0.031 0.000 2.432 677 C HA -0.132 4.309 4.460 -0.032 0.000 0.277 677 C C 3.137 178.146 174.990 0.032 0.000 1.249 677 C CA 1.437 60.473 59.018 0.030 0.000 1.725 677 C CB -1.042 26.712 27.740 0.023 0.000 2.028 677 C HN 0.615 nan 8.230 nan 0.000 0.477 678 S N 1.086 116.802 115.700 0.027 0.000 2.356 678 S HA -0.111 4.340 4.470 -0.032 0.000 0.223 678 S C 1.730 176.355 174.600 0.042 0.000 1.032 678 S CA 1.330 59.546 58.200 0.026 0.000 1.005 678 S CB -0.435 62.772 63.200 0.012 0.000 0.867 678 S HN 0.548 nan 8.310 nan 0.000 0.449 679 L N 1.160 122.417 121.223 0.057 0.000 2.083 679 L HA -0.093 4.228 4.340 -0.032 0.000 0.209 679 L C 2.543 179.467 176.870 0.089 0.000 1.083 679 L CA 0.879 55.763 54.840 0.074 0.000 0.752 679 L CB -0.539 41.574 42.059 0.089 0.000 0.899 679 L HN 0.261 nan 8.230 nan 0.000 0.433 680 S N -0.410 115.334 115.700 0.074 0.000 2.368 680 S HA -0.183 4.268 4.470 -0.032 0.000 0.225 680 S C 1.508 176.181 174.600 0.121 0.000 1.030 680 S CA 1.337 59.597 58.200 0.100 0.000 0.999 680 S CB -0.246 62.994 63.200 0.066 0.000 0.844 680 S HN 0.436 nan 8.310 nan 0.000 0.459 681 D N 1.081 121.526 120.400 0.076 0.000 2.097 681 D HA -0.055 4.566 4.640 -0.032 0.000 0.195 681 D C 2.051 178.383 176.300 0.054 0.000 0.989 681 D CA 0.756 54.788 54.000 0.054 0.000 0.827 681 D CB -0.536 40.284 40.800 0.034 0.000 0.966 681 D HN 0.186 nan 8.370 nan 0.000 0.456 682 V N 0.570 120.522 119.914 0.064 0.000 2.343 682 V HA -0.268 3.833 4.120 -0.032 0.000 0.247 682 V C 2.185 178.322 176.094 0.071 0.000 1.051 682 V CA 1.385 63.718 62.300 0.054 0.000 1.036 682 V CB -0.658 31.196 31.823 0.052 0.000 0.654 682 V HN 0.177 nan 8.190 nan 0.000 0.451 683 Y N 1.093 121.385 120.300 -0.013 0.000 2.097 683 Y HA -0.268 4.265 4.550 -0.028 0.000 0.282 683 Y C 2.732 178.621 175.900 -0.017 0.000 1.152 683 Y CA 1.937 60.025 58.100 -0.020 0.000 1.136 683 Y CB -0.330 38.120 38.460 -0.018 0.000 0.975 683 Y HN 0.214 nan 8.280 nan 0.000 0.498 684 Q N -0.196 119.585 119.800 -0.030 0.000 2.084 684 Q HA -0.240 4.081 4.340 -0.032 0.000 0.202 684 Q C 2.538 178.464 176.000 -0.124 0.000 0.978 684 Q CA 1.984 57.719 55.803 -0.114 0.000 0.844 684 Q CB -0.635 28.101 28.738 -0.003 0.000 0.898 684 Q HN 0.672 nan 8.270 nan 0.000 0.426 685 M N 0.621 120.180 119.600 -0.068 0.000 2.086 685 M HA -0.174 4.287 4.480 -0.032 0.000 0.261 685 M C 1.555 177.803 176.300 -0.086 0.000 1.067 685 M CA 1.507 56.771 55.300 -0.060 0.000 1.116 685 M CB 0.100 32.683 32.600 -0.028 0.000 1.348 685 M HN -0.034 nan 8.290 nan 0.000 0.407 686 E N 0.561 120.698 120.200 -0.105 0.000 2.110 686 E HA -0.228 4.103 4.350 -0.032 0.000 0.193 686 E C 1.885 178.388 176.600 -0.161 0.000 0.988 686 E CA 1.204 57.536 56.400 -0.113 0.000 0.804 686 E CB -0.477 29.168 29.700 -0.092 0.000 0.745 686 E HN 0.592 nan 8.360 nan 0.000 0.458 687 K N 0.706 120.945 120.400 -0.267 0.000 2.057 687 K HA -0.171 4.130 4.320 -0.032 0.000 0.207 687 K C 1.490 177.998 176.600 -0.152 0.000 1.049 687 K CA 1.650 57.776 56.287 -0.268 0.000 0.931 687 K CB 0.124 32.382 32.500 -0.405 0.000 0.714 687 K HN -0.071 nan 8.250 nan 0.000 0.440 688 D N 0.583 120.908 120.400 -0.125 0.000 2.103 688 D HA -0.087 4.534 4.640 -0.032 0.000 0.199 688 D C 1.909 178.173 176.300 -0.061 0.000 0.978 688 D CA 0.948 54.901 54.000 -0.079 0.000 0.829 688 D CB -0.128 40.634 40.800 -0.063 0.000 0.981 688 D HN 0.230 nan 8.370 nan 0.000 0.464 689 I N 1.230 121.763 120.570 -0.060 0.000 2.248 689 I HA -0.298 3.853 4.170 -0.032 0.000 0.248 689 I C 2.361 178.451 176.117 -0.044 0.000 1.107 689 I CA 1.045 62.317 61.300 -0.046 0.000 1.373 689 I CB -0.234 37.741 38.000 -0.041 0.000 1.055 689 I HN -0.062 nan 8.210 nan 0.000 0.418 690 A N 0.468 123.254 122.820 -0.057 0.000 1.940 690 A HA -0.221 4.080 4.320 -0.032 0.000 0.219 690 A C 2.264 179.824 177.584 -0.040 0.000 1.176 690 A CA 1.506 53.513 52.037 -0.050 0.000 0.631 690 A CB -0.383 18.578 19.000 -0.065 0.000 0.814 690 A HN 0.285 nan 8.150 nan 0.000 0.446 691 M N 0.161 119.735 119.600 -0.043 0.000 2.229 691 M HA 0.036 4.497 4.480 -0.032 0.000 0.264 691 M C 0.848 177.133 176.300 -0.026 0.000 1.063 691 M CA 0.812 56.092 55.300 -0.033 0.000 1.114 691 M CB -1.160 31.419 32.600 -0.035 0.000 1.387 691 M HN 0.467 nan 8.290 nan 0.000 0.420 692 E N 0.000 120.184 120.200 -0.026 0.000 2.725 692 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 692 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 692 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 692 E HN 0.000 nan 8.360 nan 0.000 0.440