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 1zm2_1_F DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.240 176.600 -0.600 0.000 1.382 399 E CA 0.000 56.178 56.400 -0.370 0.000 0.976 399 E CB 0.000 29.590 29.700 -0.182 0.000 0.812 400 F N 1.257 121.155 119.950 -0.087 0.000 2.668 400 F HA 0.313 4.840 4.527 0.000 0.000 0.301 400 F C 1.453 177.242 175.800 -0.018 0.000 1.106 400 F CA -0.107 57.832 58.000 -0.101 0.000 1.289 400 F CB 0.816 39.690 39.000 -0.210 0.000 1.006 400 F HN 0.564 nan 8.300 nan 0.000 0.535 401 L N 0.135 121.436 121.223 0.130 0.000 2.629 401 L HA 0.386 4.726 4.340 0.000 0.000 0.230 401 L C 1.312 178.333 176.870 0.252 0.000 1.151 401 L CA 0.026 55.022 54.840 0.259 0.000 0.924 401 L CB -0.851 41.324 42.059 0.193 0.000 1.137 401 L HN 0.322 nan 8.230 nan 0.000 0.457 402 G N 1.499 110.365 108.800 0.110 0.000 2.752 402 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 402 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 402 G C -0.858 174.065 174.900 0.038 0.000 1.367 402 G CA -0.058 45.066 45.100 0.039 0.000 0.879 402 G HN 0.486 nan 8.290 nan 0.000 0.563 403 D N -1.174 119.230 120.400 0.008 0.000 2.340 403 D HA 0.689 5.329 4.640 0.000 0.000 0.240 403 D C 0.623 176.933 176.300 0.016 0.000 1.001 403 D CA 0.062 54.071 54.000 0.015 0.000 0.888 403 D CB 1.552 42.351 40.800 -0.002 0.000 1.310 403 D HN 1.931 nan 8.370 nan 0.000 0.474 404 G N -0.288 108.531 108.800 0.031 0.000 2.542 404 G HA2 0.515 4.475 3.960 0.000 0.000 0.223 404 G HA3 0.515 4.475 3.960 0.000 0.000 0.223 404 G C 0.382 175.310 174.900 0.047 0.000 1.041 404 G CA 0.293 45.411 45.100 0.029 0.000 0.928 404 G HN 1.448 nan 8.290 nan 0.000 0.558 405 G N -0.027 108.802 108.800 0.048 0.000 2.767 405 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 405 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 405 G C -0.234 174.706 174.900 0.066 0.000 1.213 405 G CA 0.030 45.158 45.100 0.046 0.000 0.803 405 G HN 0.961 nan 8.290 nan 0.000 0.603 406 D N -0.326 120.101 120.400 0.045 0.000 2.923 406 D HA 0.201 4.841 4.640 0.000 0.000 0.220 406 D C 0.881 177.203 176.300 0.037 0.000 1.099 406 D CA 0.732 54.752 54.000 0.033 0.000 0.807 406 D CB 0.632 41.415 40.800 -0.029 0.000 1.155 406 D HN 0.482 nan 8.370 nan 0.000 0.524 407 V N 2.783 122.747 119.914 0.084 0.000 2.407 407 V HA 0.452 4.572 4.120 0.000 0.000 0.278 407 V C 0.312 176.309 176.094 -0.162 0.000 1.037 407 V CA -0.285 62.032 62.300 0.029 0.000 0.900 407 V CB 1.149 33.033 31.823 0.102 0.000 0.983 407 V HN 0.736 nan 8.190 nan 0.000 0.459 408 S N 4.444 119.974 115.700 -0.283 0.000 2.595 408 S HA 0.788 5.258 4.470 0.000 0.000 0.281 408 S C -1.160 173.169 174.600 -0.452 0.000 1.117 408 S CA -0.735 57.239 58.200 -0.378 0.000 0.873 408 S CB 1.707 64.803 63.200 -0.174 0.000 1.108 408 S HN 0.231 nan 8.310 nan 0.000 0.477 409 F N 1.614 121.596 119.950 0.053 0.000 2.385 409 F HA 0.708 5.235 4.527 0.000 0.000 0.360 409 F C 0.819 176.646 175.800 0.044 0.000 1.122 409 F CA -0.414 57.615 58.000 0.047 0.000 1.090 409 F CB 1.630 40.657 39.000 0.046 0.000 1.150 409 F HN 0.692 nan 8.300 nan 0.000 0.472 410 S N 1.578 117.408 115.700 0.217 0.000 2.536 410 S HA 0.286 4.756 4.470 0.000 0.000 0.298 410 S C 0.933 175.608 174.600 0.126 0.000 1.083 410 S CA -0.394 57.889 58.200 0.139 0.000 0.995 410 S CB 1.787 65.043 63.200 0.093 0.000 1.058 410 S HN 0.709 nan 8.310 nan 0.000 0.488 411 T N 2.256 116.867 114.554 0.095 0.000 2.803 411 T HA -0.046 4.304 4.350 0.000 0.000 0.269 411 T C 1.667 176.409 174.700 0.069 0.000 1.052 411 T CA 1.511 63.655 62.100 0.073 0.000 1.136 411 T CB -0.242 68.661 68.868 0.057 0.000 0.864 411 T HN 0.604 nan 8.240 nan 0.000 0.467 412 R N -0.099 120.444 120.500 0.071 0.000 2.339 412 R HA 0.267 4.607 4.340 0.000 0.000 0.199 412 R C 0.860 177.209 176.300 0.081 0.000 1.018 412 R CA 0.467 56.607 56.100 0.066 0.000 1.036 412 R CB 0.095 30.429 30.300 0.057 0.000 0.899 412 R HN 0.465 nan 8.270 nan 0.000 0.473 413 G N -0.962 107.899 108.800 0.102 0.000 2.525 413 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 413 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 413 G C -0.709 174.280 174.900 0.149 0.000 1.285 413 G CA -1.048 44.127 45.100 0.126 0.000 0.849 413 G HN -0.002 nan 8.290 nan 0.000 0.653 414 T N 3.264 117.934 114.554 0.194 0.000 2.829 414 T HA 0.306 4.656 4.350 0.000 0.000 0.293 414 T C 0.583 175.362 174.700 0.132 0.000 0.970 414 T CA 0.126 62.332 62.100 0.178 0.000 1.168 414 T CB 0.799 69.794 68.868 0.212 0.000 0.911 414 T HN 0.516 nan 8.240 nan 0.000 0.535 415 Q N 3.440 123.273 119.800 0.054 0.000 2.297 415 Q HA 0.111 4.451 4.340 0.000 0.000 0.267 415 Q C 0.528 176.587 176.000 0.098 0.000 1.006 415 Q CA 0.040 55.880 55.803 0.061 0.000 0.896 415 Q CB 0.313 29.060 28.738 0.015 0.000 1.186 415 Q HN 0.630 nan 8.270 nan 0.000 0.392 416 N N 2.144 120.919 118.700 0.126 0.000 2.726 416 N HA -0.191 4.549 4.740 0.000 0.000 0.253 416 N C -1.435 174.248 175.510 0.287 0.000 1.059 416 N CA 0.645 53.785 53.050 0.149 0.000 0.701 416 N CB -0.722 37.834 38.487 0.115 0.000 0.899 416 N HN 0.708 nan 8.380 nan 0.000 0.548 417 W N 1.635 122.954 121.300 0.030 0.000 2.680 417 W HA 0.218 4.878 4.660 0.000 0.000 0.305 417 W C -0.400 176.150 176.519 0.052 0.000 1.033 417 W CA -0.212 57.161 57.345 0.046 0.000 1.242 417 W CB 0.781 30.280 29.460 0.066 0.000 1.138 417 W HN 0.140 nan 8.180 nan 0.000 0.358 418 T N -0.096 114.301 114.554 -0.261 0.000 2.936 418 T HA 0.344 4.694 4.350 0.000 0.000 0.282 418 T C 0.831 175.320 174.700 -0.352 0.000 1.003 418 T CA -0.530 61.448 62.100 -0.203 0.000 1.005 418 T CB 2.029 70.816 68.868 -0.134 0.000 1.097 418 T HN 0.098 nan 8.240 nan 0.000 0.532 419 V N 1.350 121.156 119.914 -0.180 0.000 2.343 419 V HA -0.127 3.993 4.120 0.000 0.000 0.247 419 V C 2.709 178.673 176.094 -0.216 0.000 1.051 419 V CA 2.135 64.336 62.300 -0.165 0.000 1.036 419 V CB -1.085 30.694 31.823 -0.074 0.000 0.654 419 V HN 0.882 nan 8.190 nan 0.000 0.451 420 E N 0.178 120.270 120.200 -0.179 0.000 2.033 420 E HA -0.265 4.085 4.350 0.000 0.000 0.199 420 E C 2.288 178.748 176.600 -0.234 0.000 1.011 420 E CA 1.751 58.054 56.400 -0.161 0.000 0.815 420 E CB -0.503 29.127 29.700 -0.116 0.000 0.755 420 E HN 0.492 nan 8.360 nan 0.000 0.451 421 R N 0.418 120.718 120.500 -0.333 0.000 2.139 421 R HA -0.138 4.202 4.340 0.000 0.000 0.243 421 R C 2.287 178.235 176.300 -0.587 0.000 1.145 421 R CA 1.056 56.894 56.100 -0.437 0.000 0.976 421 R CB -0.339 29.636 30.300 -0.541 0.000 0.866 421 R HN 0.253 nan 8.270 nan 0.000 0.449 422 L N 0.702 121.502 121.223 -0.706 0.000 1.976 422 L HA -0.194 4.146 4.340 0.000 0.000 0.209 422 L C 2.164 178.943 176.870 -0.152 0.000 1.071 422 L CA 1.674 56.225 54.840 -0.481 0.000 0.746 422 L CB -0.533 41.366 42.059 -0.267 0.000 0.890 422 L HN 0.369 nan 8.230 nan 0.000 0.432 423 L N -0.231 120.908 121.223 -0.140 0.000 2.103 423 L HA -0.340 4.000 4.340 0.000 0.000 0.215 423 L C 2.650 179.525 176.870 0.008 0.000 1.080 423 L CA 1.910 56.714 54.840 -0.060 0.000 0.764 423 L CB -0.738 41.277 42.059 -0.074 0.000 0.890 423 L HN 0.549 nan 8.230 nan 0.000 0.435 424 Q N 0.298 120.069 119.800 -0.048 0.000 1.916 424 Q HA -0.220 4.120 4.340 0.000 0.000 0.203 424 Q C 2.346 178.359 176.000 0.022 0.000 0.983 424 Q CA 1.863 57.654 55.803 -0.021 0.000 0.846 424 Q CB -0.227 28.476 28.738 -0.059 0.000 0.909 424 Q HN 0.398 nan 8.270 nan 0.000 0.427 425 A N 0.316 123.144 122.820 0.014 0.000 1.971 425 A HA -0.338 3.982 4.320 0.000 0.000 0.222 425 A C 1.832 179.456 177.584 0.066 0.000 1.182 425 A CA 2.282 54.365 52.037 0.078 0.000 0.649 425 A CB -1.295 17.819 19.000 0.189 0.000 0.818 425 A HN 0.786 nan 8.150 nan 0.000 0.458 426 H N 0.196 119.256 119.070 -0.017 0.000 2.253 426 H HA -0.178 4.378 4.556 0.000 0.000 0.299 426 H C 2.318 177.632 175.328 -0.023 0.000 1.064 426 H CA 2.571 58.598 56.048 -0.035 0.000 1.264 426 H CB -0.296 29.490 29.762 0.040 0.000 1.371 426 H HN 0.541 nan 8.280 nan 0.000 0.493 427 R N 0.481 121.038 120.500 0.094 0.000 2.112 427 R HA -0.227 4.113 4.340 0.000 0.000 0.242 427 R C 2.139 178.427 176.300 -0.020 0.000 1.137 427 R CA 2.249 58.356 56.100 0.012 0.000 0.944 427 R CB -0.659 29.684 30.300 0.072 0.000 0.857 427 R HN 0.559 nan 8.270 nan 0.000 0.435 428 Q N 0.455 120.261 119.800 0.010 0.000 2.308 428 Q HA -0.125 4.215 4.340 0.000 0.000 0.209 428 Q C 2.240 178.282 176.000 0.070 0.000 0.985 428 Q CA 1.436 57.258 55.803 0.031 0.000 0.881 428 Q CB -0.111 28.643 28.738 0.027 0.000 0.917 428 Q HN 0.497 nan 8.270 nan 0.000 0.443 429 L N 0.090 121.300 121.223 -0.022 0.000 2.209 429 L HA -0.118 4.222 4.340 0.000 0.000 0.207 429 L C 2.013 178.890 176.870 0.012 0.000 1.094 429 L CA 0.844 55.637 54.840 -0.078 0.000 0.790 429 L CB -0.011 41.735 42.059 -0.522 0.000 0.932 429 L HN 0.240 nan 8.230 nan 0.000 0.447 430 E N -0.051 120.106 120.200 -0.073 0.000 2.072 430 E HA -0.194 4.156 4.350 0.000 0.000 0.190 430 E C 1.775 178.394 176.600 0.030 0.000 0.982 430 E CA 0.818 57.205 56.400 -0.021 0.000 0.803 430 E CB 0.028 29.681 29.700 -0.078 0.000 0.755 430 E HN 0.514 nan 8.360 nan 0.000 0.453 431 E N 0.644 120.864 120.200 0.033 0.000 2.331 431 E HA -0.154 4.196 4.350 0.000 0.000 0.199 431 E C 1.580 178.224 176.600 0.072 0.000 1.008 431 E CA 0.564 56.990 56.400 0.043 0.000 0.843 431 E CB 0.016 29.738 29.700 0.037 0.000 0.761 431 E HN 0.092 nan 8.360 nan 0.000 0.507 432 R N -0.346 120.237 120.500 0.138 0.000 2.362 432 R HA 0.105 4.445 4.340 0.000 0.000 0.227 432 R C 0.832 177.177 176.300 0.075 0.000 0.905 432 R CA 0.599 56.812 56.100 0.188 0.000 1.067 432 R CB 0.931 31.481 30.300 0.417 0.000 1.078 432 R HN 0.225 nan 8.270 nan 0.000 0.516 433 G N 1.308 110.121 108.800 0.022 0.000 2.204 433 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 433 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 433 G C -0.606 174.151 174.900 -0.237 0.000 1.062 433 G CA -0.196 44.843 45.100 -0.103 0.000 0.798 433 G HN 0.293 nan 8.290 nan 0.000 0.496 434 Y N -1.640 118.638 120.300 -0.038 0.000 2.468 434 Y HA 0.675 5.226 4.550 0.000 0.000 0.342 434 Y C 0.387 176.318 175.900 0.052 0.000 1.021 434 Y CA -0.789 57.296 58.100 -0.025 0.000 1.079 434 Y CB 2.427 40.817 38.460 -0.116 0.000 1.226 434 Y HN 0.380 nan 8.280 nan 0.000 0.460 435 V N 4.437 124.504 119.914 0.255 0.000 2.680 435 V HA 0.486 4.606 4.120 0.000 0.000 0.309 435 V C -1.305 174.917 176.094 0.212 0.000 1.052 435 V CA -1.023 61.395 62.300 0.197 0.000 0.908 435 V CB 1.489 33.316 31.823 0.007 0.000 1.001 435 V HN 0.602 nan 8.190 nan 0.000 0.431 436 F N 5.993 125.905 119.950 -0.062 0.000 2.456 436 F HA 0.466 4.993 4.527 0.000 0.000 0.358 436 F C 0.775 176.398 175.800 -0.294 0.000 1.095 436 F CA 0.602 58.286 58.000 -0.526 0.000 1.216 436 F CB 1.550 40.292 39.000 -0.430 0.000 1.125 436 F HN 0.405 nan 8.300 nan 0.000 0.549 437 V N 2.513 121.849 119.914 -0.964 0.000 3.572 437 V HA 0.710 4.830 4.120 0.000 0.000 0.260 437 V C 0.719 176.336 176.094 -0.796 0.000 1.324 437 V CA 0.491 62.408 62.300 -0.638 0.000 1.068 437 V CB -0.261 31.410 31.823 -0.252 0.000 0.837 437 V HN 1.115 nan 8.190 nan 0.000 0.450 438 G N -1.224 106.760 108.800 -1.360 0.000 2.321 438 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 438 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 438 G C -2.275 172.317 174.900 -0.513 0.000 1.287 438 G CA -0.671 43.922 45.100 -0.845 0.000 0.846 438 G HN 0.009 nan 8.290 nan 0.000 0.508 439 Y N -0.411 119.907 120.300 0.030 0.000 2.528 439 Y HA 0.765 5.315 4.550 0.000 0.000 0.335 439 Y C 0.172 176.165 175.900 0.155 0.000 1.093 439 Y CA -0.324 57.883 58.100 0.178 0.000 1.134 439 Y CB 2.412 40.996 38.460 0.206 0.000 1.253 439 Y HN 0.810 nan 8.280 nan 0.000 0.478 440 H N -0.056 119.147 119.070 0.222 0.000 2.966 440 H HA 0.612 5.168 4.556 0.000 0.000 0.347 440 H C -0.791 174.561 175.328 0.041 0.000 1.048 440 H CA -0.630 55.444 56.048 0.044 0.000 1.295 440 H CB 1.299 31.067 29.762 0.010 0.000 1.744 440 H HN 0.832 nan 8.280 nan 0.000 0.513 441 G N 2.316 110.903 108.800 -0.355 0.000 2.420 441 G HA2 0.551 4.511 3.960 0.000 0.000 0.331 441 G HA3 0.551 4.511 3.960 0.000 0.000 0.331 441 G C -0.935 173.740 174.900 -0.375 0.000 1.168 441 G CA -0.075 44.886 45.100 -0.232 0.000 0.936 441 G HN 0.738 nan 8.290 nan 0.000 0.479 442 T N -0.683 113.754 114.554 -0.196 0.000 2.654 442 T HA 0.499 4.849 4.350 0.000 0.000 0.303 442 T C -1.502 173.182 174.700 -0.027 0.000 1.656 442 T CA -0.663 61.370 62.100 -0.112 0.000 0.971 442 T CB 0.217 68.969 68.868 -0.194 0.000 1.811 442 T HN 0.975 nan 8.240 nan 0.000 0.483 443 F N 2.060 121.975 119.950 -0.059 0.000 2.375 443 F HA 0.620 5.147 4.527 0.000 0.000 0.333 443 F C 1.646 177.411 175.800 -0.057 0.000 1.104 443 F CA -1.126 56.843 58.000 -0.051 0.000 1.149 443 F CB -0.067 38.922 39.000 -0.017 0.000 1.190 443 F HN 0.545 nan 8.300 nan 0.000 0.533 444 L N 0.169 121.480 121.223 0.148 0.000 2.026 444 L HA -0.305 4.035 4.340 0.000 0.000 0.231 444 L C 2.390 179.298 176.870 0.064 0.000 1.095 444 L CA 2.079 56.967 54.840 0.080 0.000 0.810 444 L CB -0.759 41.402 42.059 0.170 0.000 0.909 444 L HN 0.701 nan 8.230 nan 0.000 0.444 445 E N 0.069 120.408 120.200 0.232 0.000 2.048 445 E HA -0.269 4.081 4.350 0.000 0.000 0.202 445 E C 2.185 178.715 176.600 -0.117 0.000 1.021 445 E CA 1.791 58.288 56.400 0.161 0.000 0.825 445 E CB -0.570 29.374 29.700 0.407 0.000 0.756 445 E HN 0.525 nan 8.360 nan 0.000 0.454 446 A N 0.940 123.350 122.820 -0.684 0.000 1.873 446 A HA -0.200 4.120 4.320 0.000 0.000 0.218 446 A C 2.438 179.848 177.584 -0.291 0.000 1.193 446 A CA 2.691 54.362 52.037 -0.611 0.000 0.629 446 A CB -1.250 17.090 19.000 -1.099 0.000 0.826 446 A HN 0.316 nan 8.150 nan 0.000 0.447 447 A N -0.824 121.763 122.820 -0.387 0.000 1.940 447 A HA -0.341 3.980 4.320 0.000 0.000 0.221 447 A C 2.164 179.680 177.584 -0.114 0.000 1.190 447 A CA 2.675 54.427 52.037 -0.474 0.000 0.647 447 A CB -0.631 17.727 19.000 -1.070 0.000 0.821 447 A HN 0.696 nan 8.150 nan 0.000 0.457 448 Q N -0.142 119.770 119.800 0.186 0.000 2.020 448 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 448 Q C 2.260 178.477 176.000 0.362 0.000 0.974 448 Q CA 2.421 58.541 55.803 0.528 0.000 0.829 448 Q CB -0.635 28.327 28.738 0.374 0.000 0.894 448 Q HN 0.558 nan 8.270 nan 0.000 0.433 449 S N -0.475 115.328 115.700 0.172 0.000 2.372 449 S HA -0.220 4.250 4.470 0.000 0.000 0.227 449 S C 1.869 176.542 174.600 0.122 0.000 1.044 449 S CA 1.671 59.948 58.200 0.127 0.000 1.050 449 S CB -0.523 62.710 63.200 0.056 0.000 0.901 449 S HN 0.483 nan 8.310 nan 0.000 0.447 450 I N 0.662 121.281 120.570 0.082 0.000 2.086 450 I HA -0.114 4.056 4.170 0.000 0.000 0.233 450 I C 2.297 178.425 176.117 0.019 0.000 1.060 450 I CA 1.331 62.653 61.300 0.037 0.000 1.326 450 I CB -0.625 37.390 38.000 0.025 0.000 1.067 450 I HN 0.174 nan 8.210 nan 0.000 0.398 451 V N 0.352 120.287 119.914 0.034 0.000 2.982 451 V HA -0.216 3.904 4.120 0.000 0.000 0.265 451 V C 0.031 175.833 176.094 -0.487 0.000 1.122 451 V CA 1.440 63.635 62.300 -0.175 0.000 1.143 451 V CB -0.872 30.888 31.823 -0.105 0.000 0.726 451 V HN 0.234 nan 8.190 nan 0.000 0.507 452 F N -0.595 119.401 119.950 0.076 0.000 2.809 452 F HA 0.661 5.188 4.527 0.000 0.000 0.369 452 F C 0.747 176.571 175.800 0.041 0.000 1.225 452 F CA 0.263 58.294 58.000 0.053 0.000 1.201 452 F CB 1.386 40.414 39.000 0.046 0.000 1.527 452 F HN -0.077 nan 8.300 nan 0.000 0.565 453 G N 0.164 109.037 108.800 0.121 0.000 2.485 453 G HA2 0.257 4.217 3.960 0.000 0.000 0.181 453 G HA3 0.257 4.217 3.960 0.000 0.000 0.181 453 G C 0.517 175.440 174.900 0.038 0.000 0.999 453 G CA 0.036 45.189 45.100 0.089 0.000 0.721 453 G HN 1.335 nan 8.290 nan 0.000 0.486 454 G N -0.937 107.870 108.800 0.012 0.000 2.953 454 G HA2 0.124 4.084 3.960 0.000 0.000 0.421 454 G HA3 0.124 4.084 3.960 0.000 0.000 0.421 454 G C 0.282 175.152 174.900 -0.050 0.000 1.531 454 G CA -0.024 45.053 45.100 -0.039 0.000 0.971 454 G HN 1.455 nan 8.290 nan 0.000 0.558 455 V N 1.632 121.465 119.914 -0.135 0.000 2.694 455 V HA 0.399 4.519 4.120 0.000 0.000 0.306 455 V C 1.066 177.130 176.094 -0.051 0.000 1.054 455 V CA 0.847 63.043 62.300 -0.173 0.000 1.161 455 V CB 0.596 32.078 31.823 -0.568 0.000 0.916 455 V HN 0.835 nan 8.190 nan 0.000 0.490 456 R N 2.643 123.159 120.500 0.027 0.000 2.535 456 R HA 0.639 4.979 4.340 0.000 0.000 0.274 456 R C -0.659 175.548 176.300 -0.154 0.000 1.090 456 R CA -0.578 55.515 56.100 -0.010 0.000 0.930 456 R CB 1.980 32.261 30.300 -0.032 0.000 1.223 456 R HN 0.797 nan 8.270 nan 0.000 0.441 457 A N 2.438 125.011 122.820 -0.411 0.000 2.313 457 A HA 0.575 4.895 4.320 0.000 0.000 0.261 457 A C -0.265 177.004 177.584 -0.525 0.000 1.090 457 A CA -0.227 51.146 52.037 -1.106 0.000 0.807 457 A CB 0.491 18.590 19.000 -1.501 0.000 1.055 457 A HN 0.732 nan 8.150 nan 0.000 0.492 458 R N 0.680 120.908 120.500 -0.454 0.000 2.695 458 R HA 0.363 4.703 4.340 0.000 0.000 0.288 458 R C -0.714 175.478 176.300 -0.179 0.000 1.344 458 R CA -0.065 55.898 56.100 -0.229 0.000 1.005 458 R CB 1.307 31.529 30.300 -0.129 0.000 1.233 458 R HN 0.882 nan 8.270 nan 0.000 0.442 459 S N 1.578 117.185 115.700 -0.154 0.000 3.711 459 S HA -0.151 4.319 4.470 0.000 0.000 0.374 459 S C 0.359 174.902 174.600 -0.095 0.000 0.969 459 S CA 0.659 58.799 58.200 -0.099 0.000 1.198 459 S CB -0.945 62.220 63.200 -0.059 0.000 0.903 459 S HN 0.559 nan 8.310 nan 0.000 0.493 460 Q N 1.312 121.030 119.800 -0.137 0.000 2.471 460 Q HA 0.192 4.532 4.340 0.000 0.000 0.223 460 Q C 0.429 176.423 176.000 -0.008 0.000 1.045 460 Q CA -0.235 55.524 55.803 -0.074 0.000 0.956 460 Q CB 0.326 29.009 28.738 -0.092 0.000 1.249 460 Q HN 0.533 nan 8.270 nan 0.000 0.549 461 D N 1.459 121.883 120.400 0.040 0.000 2.374 461 D HA 0.032 4.672 4.640 0.000 0.000 0.240 461 D C 0.896 177.225 176.300 0.048 0.000 1.229 461 D CA 0.010 54.035 54.000 0.042 0.000 0.895 461 D CB 0.320 41.156 40.800 0.061 0.000 1.046 461 D HN 0.426 nan 8.370 nan 0.000 0.498 462 L N 2.601 123.839 121.223 0.025 0.000 2.349 462 L HA -0.136 4.204 4.340 0.000 0.000 0.220 462 L C 1.334 178.221 176.870 0.027 0.000 1.130 462 L CA 0.737 55.592 54.840 0.024 0.000 0.791 462 L CB -0.132 41.931 42.059 0.006 0.000 0.918 462 L HN 0.345 nan 8.230 nan 0.000 0.444 463 D N 0.561 120.979 120.400 0.030 0.000 2.305 463 D HA 0.061 4.701 4.640 0.000 0.000 0.206 463 D C 1.163 177.486 176.300 0.038 0.000 0.974 463 D CA 0.416 54.431 54.000 0.025 0.000 0.871 463 D CB 0.266 41.080 40.800 0.024 0.000 0.947 463 D HN 0.206 nan 8.370 nan 0.000 0.516 464 A N 1.914 124.774 122.820 0.067 0.000 2.473 464 A HA 0.133 4.453 4.320 0.000 0.000 0.282 464 A C 1.575 179.209 177.584 0.082 0.000 1.163 464 A CA -0.170 51.928 52.037 0.102 0.000 0.827 464 A CB -0.728 18.360 19.000 0.148 0.000 1.098 464 A HN 0.317 nan 8.150 nan 0.000 0.515 465 I N -1.331 119.239 120.570 0.001 0.000 2.830 465 I HA -0.045 4.125 4.170 0.000 0.000 0.263 465 I C 0.907 176.882 176.117 -0.237 0.000 1.230 465 I CA 0.666 61.870 61.300 -0.160 0.000 1.480 465 I CB -0.026 37.781 38.000 -0.322 0.000 1.095 465 I HN 0.691 nan 8.210 nan 0.000 0.455 466 W N 3.205 124.567 121.300 0.103 0.000 3.223 466 W HA 0.283 4.943 4.660 0.000 0.000 0.389 466 W C 0.970 177.610 176.519 0.201 0.000 1.118 466 W CA -0.898 56.524 57.345 0.128 0.000 1.902 466 W CB 0.100 29.660 29.460 0.166 0.000 1.094 466 W HN 0.056 nan 8.180 nan 0.000 0.666 467 R N 1.207 121.922 120.500 0.359 0.000 2.537 467 R HA 0.549 4.889 4.340 0.000 0.000 0.280 467 R C 0.297 176.759 176.300 0.270 0.000 1.058 467 R CA 0.934 57.298 56.100 0.440 0.000 1.057 467 R CB 0.475 31.049 30.300 0.457 0.000 0.973 467 R HN 0.080 nan 8.270 nan 0.000 0.438 468 G N 1.996 110.871 108.800 0.126 0.000 2.320 468 G HA2 0.161 4.121 3.960 0.000 0.000 0.297 468 G HA3 0.161 4.121 3.960 0.000 0.000 0.297 468 G C -1.993 172.472 174.900 -0.726 0.000 1.344 468 G CA -0.945 43.661 45.100 -0.825 0.000 0.851 468 G HN 0.492 nan 8.290 nan 0.000 0.567 469 F N 1.468 120.741 119.950 -1.129 0.000 2.421 469 F HA 0.674 5.201 4.527 0.000 0.000 0.358 469 F C -0.441 175.171 175.800 -0.314 0.000 1.115 469 F CA -0.814 56.812 58.000 -0.623 0.000 1.160 469 F CB 0.366 38.992 39.000 -0.623 0.000 1.123 469 F HN 0.339 nan 8.300 nan 0.000 0.508 470 Y N 7.098 127.108 120.300 -0.483 0.000 2.313 470 Y HA 0.521 5.071 4.550 0.000 0.000 0.332 470 Y C 0.466 176.164 175.900 -0.336 0.000 1.071 470 Y CA -0.640 57.258 58.100 -0.336 0.000 1.169 470 Y CB 0.755 39.035 38.460 -0.300 0.000 1.192 470 Y HN 0.491 nan 8.280 nan 0.000 0.487 471 I N -0.249 120.270 120.570 -0.084 0.000 3.467 471 I HA 1.059 5.229 4.170 0.000 0.000 0.314 471 I C -1.345 174.786 176.117 0.023 0.000 1.177 471 I CA -1.585 59.712 61.300 -0.005 0.000 0.943 471 I CB 2.306 40.323 38.000 0.029 0.000 1.338 471 I HN 0.490 nan 8.210 nan 0.000 0.482 472 A N 0.249 123.118 122.820 0.081 0.000 2.547 472 A HA 0.656 4.976 4.320 0.000 0.000 0.297 472 A C 0.246 177.936 177.584 0.177 0.000 1.056 472 A CA -0.077 52.029 52.037 0.114 0.000 0.688 472 A CB 1.182 20.259 19.000 0.127 0.000 1.282 472 A HN 1.116 nan 8.150 nan 0.000 0.400 473 G N 0.047 108.935 108.800 0.146 0.000 2.422 473 G HA2 0.020 3.980 3.960 0.000 0.000 0.218 473 G HA3 0.020 3.980 3.960 0.000 0.000 0.218 473 G C 0.303 175.410 174.900 0.345 0.000 1.140 473 G CA 1.185 46.395 45.100 0.183 0.000 0.775 473 G HN 0.726 nan 8.290 nan 0.000 0.545 474 D N 0.605 121.148 120.400 0.238 0.000 2.380 474 D HA 0.209 4.849 4.640 0.000 0.000 0.230 474 D C -0.694 175.668 176.300 0.102 0.000 1.154 474 D CA -2.539 51.563 54.000 0.170 0.000 0.859 474 D CB 1.779 42.638 40.800 0.098 0.000 1.045 474 D HN 0.034 nan 8.370 nan 0.000 0.495 475 P HA -0.299 nan 4.420 nan 0.000 0.217 475 P C 1.146 178.400 177.300 -0.077 0.000 1.158 475 P CA 1.679 64.532 63.100 -0.411 0.000 0.887 475 P CB 0.201 31.446 31.700 -0.758 0.000 0.792 476 A N 0.463 123.247 122.820 -0.060 0.000 1.869 476 A HA -0.240 4.080 4.320 0.000 0.000 0.218 476 A C 2.351 179.982 177.584 0.078 0.000 1.203 476 A CA 2.452 54.472 52.037 -0.028 0.000 0.638 476 A CB -1.824 17.141 19.000 -0.059 0.000 0.831 476 A HN 0.239 nan 8.150 nan 0.000 0.450 477 L N -0.377 120.898 121.223 0.087 0.000 2.043 477 L HA -0.169 4.171 4.340 0.000 0.000 0.212 477 L C 2.638 179.654 176.870 0.245 0.000 1.075 477 L CA 2.568 57.495 54.840 0.146 0.000 0.752 477 L CB -0.970 41.172 42.059 0.139 0.000 0.891 477 L HN 0.402 nan 8.230 nan 0.000 0.432 478 A N -1.952 120.990 122.820 0.204 0.000 1.929 478 A HA -0.238 4.082 4.320 0.000 0.000 0.216 478 A C 2.262 179.989 177.584 0.239 0.000 1.176 478 A CA 1.188 53.353 52.037 0.213 0.000 0.628 478 A CB -1.146 17.945 19.000 0.153 0.000 0.816 478 A HN 0.597 nan 8.150 nan 0.000 0.444 479 Y N 1.233 121.558 120.300 0.042 0.000 2.365 479 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 479 Y C 2.202 178.105 175.900 0.004 0.000 1.162 479 Y CA 1.110 59.213 58.100 0.005 0.000 1.260 479 Y CB -0.413 38.026 38.460 -0.035 0.000 0.976 479 Y HN 0.253 nan 8.280 nan 0.000 0.548 480 G N -2.177 106.731 108.800 0.180 0.000 2.572 480 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 480 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 480 G C 0.865 175.644 174.900 -0.202 0.000 1.133 480 G CA 0.420 45.500 45.100 -0.033 0.000 0.791 480 G HN 0.535 nan 8.290 nan 0.000 0.538 481 Y N 0.282 120.539 120.300 -0.072 0.000 2.457 481 Y HA 0.454 5.004 4.550 0.000 0.000 0.263 481 Y C 1.934 177.758 175.900 -0.128 0.000 1.164 481 Y CA -0.249 57.788 58.100 -0.105 0.000 1.274 481 Y CB 0.566 38.933 38.460 -0.154 0.000 1.097 481 Y HN 0.161 nan 8.280 nan 0.000 0.523 482 A N 1.961 124.754 122.820 -0.045 0.000 3.037 482 A HA 0.414 4.734 4.320 0.000 0.000 0.272 482 A C 0.028 177.543 177.584 -0.114 0.000 1.723 482 A CA -0.075 51.886 52.037 -0.127 0.000 1.413 482 A CB -1.108 17.728 19.000 -0.273 0.000 1.112 482 A HN 0.546 nan 8.150 nan 0.000 0.606 483 Q N -0.430 119.359 119.800 -0.017 0.000 2.756 483 Q HA 0.311 4.651 4.340 0.000 0.000 0.295 483 Q C -1.891 174.130 176.000 0.034 0.000 0.903 483 Q CA -1.171 54.627 55.803 -0.008 0.000 0.768 483 Q CB 0.497 29.207 28.738 -0.046 0.000 1.472 483 Q HN 0.218 nan 8.270 nan 0.000 0.416 484 D N 0.871 121.266 120.400 -0.008 0.000 2.362 484 D HA 0.057 4.697 4.640 0.000 0.000 0.242 484 D C -0.287 175.962 176.300 -0.085 0.000 1.132 484 D CA 0.165 54.111 54.000 -0.090 0.000 0.907 484 D CB 1.012 41.747 40.800 -0.108 0.000 1.195 484 D HN 0.484 nan 8.370 nan 0.000 0.429 485 Q N 0.371 120.095 119.800 -0.125 0.000 2.206 485 Q HA 0.137 4.477 4.340 0.000 0.000 0.265 485 Q C -0.678 175.270 176.000 -0.086 0.000 0.866 485 Q CA -0.170 55.584 55.803 -0.080 0.000 1.073 485 Q CB 0.277 28.989 28.738 -0.043 0.000 1.165 485 Q HN 0.490 nan 8.270 nan 0.000 0.465 486 E N -1.246 118.895 120.200 -0.098 0.000 2.745 486 E HA 0.187 4.537 4.350 0.000 0.000 0.306 486 E C -3.055 173.497 176.600 -0.080 0.000 1.090 486 E CA -1.574 54.777 56.400 -0.081 0.000 0.893 486 E CB 0.424 30.075 29.700 -0.082 0.000 1.205 486 E HN -0.161 nan 8.360 nan 0.000 0.438 487 P HA -0.003 nan 4.420 nan 0.000 0.270 487 P C -0.750 176.522 177.300 -0.048 0.000 1.227 487 P CA 0.303 63.375 63.100 -0.046 0.000 0.788 487 P CB 0.659 32.339 31.700 -0.034 0.000 0.926 488 D N -0.568 119.809 120.400 -0.038 0.000 2.564 488 D HA 0.378 5.018 4.640 0.000 0.000 0.273 488 D C 1.403 177.689 176.300 -0.022 0.000 1.192 488 D CA -0.647 53.334 54.000 -0.033 0.000 1.080 488 D CB -0.406 40.379 40.800 -0.026 0.000 1.160 488 D HN 0.251 nan 8.370 nan 0.000 0.607 489 A N -0.849 121.960 122.820 -0.017 0.000 2.093 489 A HA -0.194 4.126 4.320 0.000 0.000 0.222 489 A C 1.565 179.143 177.584 -0.010 0.000 1.162 489 A CA 1.267 53.297 52.037 -0.012 0.000 0.655 489 A CB -0.670 18.325 19.000 -0.008 0.000 0.805 489 A HN 0.472 nan 8.150 nan 0.000 0.461 490 R N -1.606 118.888 120.500 -0.010 0.000 2.865 490 R HA 0.310 4.651 4.340 0.000 0.000 0.370 490 R C 0.994 177.289 176.300 -0.009 0.000 1.168 490 R CA 0.303 56.399 56.100 -0.007 0.000 1.058 490 R CB -0.134 30.164 30.300 -0.004 0.000 1.419 490 R HN 0.548 nan 8.270 nan 0.000 0.580 491 G N 1.859 110.652 108.800 -0.013 0.000 2.225 491 G HA2 -0.391 3.569 3.960 0.000 0.000 0.272 491 G HA3 -0.391 3.569 3.960 0.000 0.000 0.272 491 G C 0.243 175.134 174.900 -0.015 0.000 0.996 491 G CA 0.556 45.647 45.100 -0.014 0.000 0.710 491 G HN 0.357 nan 8.290 nan 0.000 0.522 492 R N -0.668 119.823 120.500 -0.014 0.000 2.615 492 R HA 0.643 4.983 4.340 0.000 0.000 0.270 492 R C 0.218 176.505 176.300 -0.021 0.000 1.081 492 R CA -0.243 55.849 56.100 -0.013 0.000 1.154 492 R CB 0.718 31.013 30.300 -0.008 0.000 1.063 492 R HN 0.130 nan 8.270 nan 0.000 0.519 493 I N 3.047 123.607 120.570 -0.018 0.000 2.642 493 I HA 0.111 4.281 4.170 0.000 0.000 0.273 493 I C -0.273 175.836 176.117 -0.014 0.000 1.208 493 I CA -0.452 60.833 61.300 -0.025 0.000 1.037 493 I CB 0.984 38.967 38.000 -0.028 0.000 1.253 493 I HN 0.716 nan 8.210 nan 0.000 0.504 494 R N 3.389 123.885 120.500 -0.007 0.000 2.560 494 R HA 0.476 4.816 4.340 0.000 0.000 0.270 494 R C 0.165 176.467 176.300 0.003 0.000 1.074 494 R CA -0.687 55.416 56.100 0.006 0.000 1.140 494 R CB 0.692 31.004 30.300 0.021 0.000 1.073 494 R HN 0.437 nan 8.270 nan 0.000 0.527 495 N N 0.172 118.873 118.700 0.001 0.000 2.371 495 N HA 0.147 4.887 4.740 0.000 0.000 0.243 495 N C -0.024 175.478 175.510 -0.013 0.000 1.287 495 N CA -0.110 52.925 53.050 -0.026 0.000 0.911 495 N CB 0.488 38.954 38.487 -0.034 0.000 1.142 495 N HN 0.767 nan 8.380 nan 0.000 0.451 496 G N -1.546 107.220 108.800 -0.057 0.000 3.039 496 G HA2 0.707 4.667 3.960 0.000 0.000 0.159 496 G HA3 0.707 4.667 3.960 0.000 0.000 0.159 496 G C -1.380 173.465 174.900 -0.092 0.000 1.284 496 G CA -0.308 44.767 45.100 -0.042 0.000 0.996 496 G HN 0.851 nan 8.290 nan 0.000 0.592 497 A N -1.052 121.675 122.820 -0.155 0.000 2.435 497 A HA 0.711 5.031 4.320 0.000 0.000 0.304 497 A C -1.115 176.381 177.584 -0.146 0.000 1.064 497 A CA -0.529 51.405 52.037 -0.171 0.000 0.727 497 A CB 1.501 20.270 19.000 -0.385 0.000 1.284 497 A HN 0.551 nan 8.150 nan 0.000 0.415 498 L N 2.450 123.645 121.223 -0.046 0.000 2.257 498 L HA 0.382 4.722 4.340 0.000 0.000 0.290 498 L C -1.322 175.631 176.870 0.138 0.000 1.044 498 L CA -0.694 54.177 54.840 0.052 0.000 0.810 498 L CB 1.042 43.162 42.059 0.101 0.000 1.193 498 L HN 0.574 nan 8.230 nan 0.000 0.425 499 L N 5.008 126.341 121.223 0.183 0.000 2.325 499 L HA 0.471 4.811 4.340 0.000 0.000 0.278 499 L C 0.155 177.225 176.870 0.334 0.000 1.023 499 L CA -0.271 54.699 54.840 0.216 0.000 0.811 499 L CB 1.614 43.773 42.059 0.166 0.000 1.249 499 L HN 0.443 nan 8.230 nan 0.000 0.431 500 R N 1.494 122.168 120.500 0.291 0.000 2.265 500 R HA 0.596 4.936 4.340 0.000 0.000 0.319 500 R C -1.146 175.287 176.300 0.222 0.000 1.006 500 R CA -0.643 55.630 56.100 0.289 0.000 0.880 500 R CB 1.396 31.904 30.300 0.348 0.000 1.077 500 R HN 0.319 nan 8.270 nan 0.000 0.454 501 V N 5.039 124.971 119.914 0.031 0.000 2.347 501 V HA 0.294 4.414 4.120 0.000 0.000 0.280 501 V C -0.812 175.167 176.094 -0.191 0.000 1.021 501 V CA -0.705 61.577 62.300 -0.029 0.000 0.847 501 V CB 0.479 32.292 31.823 -0.017 0.000 0.990 501 V HN 0.590 nan 8.190 nan 0.000 0.444 502 Y N 3.530 123.825 120.300 -0.009 0.000 2.409 502 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 502 Y C 0.273 176.191 175.900 0.031 0.000 1.033 502 Y CA -0.871 57.233 58.100 0.006 0.000 1.094 502 Y CB 2.162 40.597 38.460 -0.042 0.000 1.210 502 Y HN 0.556 nan 8.280 nan 0.000 0.456 503 V N -0.184 119.889 119.914 0.265 0.000 3.113 503 V HA 0.772 4.892 4.120 0.000 0.000 0.316 503 V C -3.053 173.191 176.094 0.250 0.000 1.125 503 V CA -3.555 58.892 62.300 0.244 0.000 1.026 503 V CB 2.066 33.997 31.823 0.180 0.000 1.080 503 V HN 0.466 nan 8.190 nan 0.000 0.444 504 P HA 0.325 nan 4.420 nan 0.000 0.271 504 P C 0.449 177.626 177.300 -0.206 0.000 1.220 504 P CA -0.124 62.738 63.100 -0.397 0.000 0.768 504 P CB 0.631 32.183 31.700 -0.247 0.000 0.848 505 R N 2.617 122.960 120.500 -0.261 0.000 2.117 505 R HA -0.154 4.186 4.340 0.000 0.000 0.243 505 R C 1.770 178.008 176.300 -0.104 0.000 1.143 505 R CA 2.186 58.200 56.100 -0.144 0.000 0.968 505 R CB -0.631 29.592 30.300 -0.127 0.000 0.863 505 R HN 0.577 nan 8.270 nan 0.000 0.444 506 S N -0.159 115.472 115.700 -0.115 0.000 2.626 506 S HA -0.089 4.381 4.470 0.000 0.000 0.245 506 S C 1.283 175.872 174.600 -0.019 0.000 0.973 506 S CA 1.233 59.394 58.200 -0.066 0.000 0.959 506 S CB -0.180 62.976 63.200 -0.074 0.000 0.762 506 S HN 0.411 nan 8.310 nan 0.000 0.539 507 S N -0.381 115.327 115.700 0.012 0.000 2.603 507 S HA 0.339 4.809 4.470 0.000 0.000 0.232 507 S C 1.342 176.070 174.600 0.213 0.000 1.016 507 S CA -0.377 57.886 58.200 0.104 0.000 0.976 507 S CB -0.495 62.799 63.200 0.155 0.000 0.921 507 S HN 0.452 nan 8.310 nan 0.000 0.516 508 L N 1.424 122.691 121.223 0.073 0.000 2.043 508 L HA -0.023 4.317 4.340 0.000 0.000 0.212 508 L C -0.842 176.089 176.870 0.101 0.000 1.075 508 L CA 1.499 56.352 54.840 0.021 0.000 0.752 508 L CB -1.698 40.300 42.059 -0.101 0.000 0.891 508 L HN 0.272 nan 8.230 nan 0.000 0.432 509 P HA -0.176 nan 4.420 nan 0.000 0.219 509 P C 1.177 178.424 177.300 -0.088 0.000 1.144 509 P CA 1.655 64.738 63.100 -0.028 0.000 0.806 509 P CB -0.138 31.569 31.700 0.010 0.000 0.771 510 G N -2.954 105.853 108.800 0.012 0.000 3.088 510 G HA2 0.050 4.010 3.960 0.000 0.000 0.217 510 G HA3 0.050 4.010 3.960 0.000 0.000 0.217 510 G C -0.056 174.750 174.900 -0.157 0.000 1.159 510 G CA -0.168 44.954 45.100 0.036 0.000 0.760 510 G HN 0.118 nan 8.290 nan 0.000 0.550 511 F N 1.133 120.833 119.950 -0.416 0.000 2.445 511 F HA 0.555 5.082 4.527 0.000 0.000 0.359 511 F C 0.001 175.435 175.800 -0.610 0.000 1.101 511 F CA -0.719 56.987 58.000 -0.490 0.000 1.177 511 F CB 0.588 39.211 39.000 -0.628 0.000 1.110 511 F HN -0.006 nan 8.300 nan 0.000 0.522 512 Y N 1.715 121.951 120.300 -0.106 0.000 2.693 512 Y HA 0.789 5.339 4.550 0.000 0.000 0.331 512 Y C -0.452 175.476 175.900 0.046 0.000 1.092 512 Y CA -1.571 56.533 58.100 0.006 0.000 1.131 512 Y CB 1.779 40.218 38.460 -0.034 0.000 1.318 512 Y HN 0.420 nan 8.280 nan 0.000 0.510 513 R N -0.685 119.974 120.500 0.265 0.000 2.643 513 R HA 0.756 5.096 4.340 0.000 0.000 0.269 513 R C -1.525 174.859 176.300 0.139 0.000 1.037 513 R CA -0.854 55.365 56.100 0.198 0.000 0.894 513 R CB 2.030 32.472 30.300 0.236 0.000 1.238 513 R HN 0.649 nan 8.270 nan 0.000 0.459 514 T N -0.725 113.890 114.554 0.103 0.000 2.883 514 T HA 0.373 4.723 4.350 0.000 0.000 0.296 514 T C -0.046 174.689 174.700 0.058 0.000 1.117 514 T CA -0.645 61.498 62.100 0.073 0.000 1.006 514 T CB 2.036 70.941 68.868 0.063 0.000 1.191 514 T HN 0.554 nan 8.240 nan 0.000 0.508 515 S N 1.131 116.858 115.700 0.044 0.000 2.524 515 S HA 0.337 4.807 4.470 0.000 0.000 0.215 515 S C 0.606 175.221 174.600 0.025 0.000 0.986 515 S CA -0.353 57.867 58.200 0.033 0.000 0.911 515 S CB -0.209 63.008 63.200 0.029 0.000 0.805 515 S HN 0.564 nan 8.310 nan 0.000 0.501 516 L N 3.775 125.014 121.223 0.027 0.000 2.462 516 L HA 0.125 4.465 4.340 0.000 0.000 0.272 516 L C 0.845 177.716 176.870 0.003 0.000 1.166 516 L CA -0.349 54.503 54.840 0.020 0.000 0.880 516 L CB 0.210 42.289 42.059 0.033 0.000 1.142 516 L HN 0.207 nan 8.230 nan 0.000 0.473 517 T N 0.900 115.448 114.554 -0.010 0.000 2.902 517 T HA 0.118 4.468 4.350 0.000 0.000 0.301 517 T C 1.388 176.047 174.700 -0.069 0.000 1.012 517 T CA -0.647 61.433 62.100 -0.033 0.000 1.151 517 T CB 0.545 69.395 68.868 -0.031 0.000 0.946 517 T HN 0.476 nan 8.240 nan 0.000 0.542 518 L N 2.087 123.232 121.223 -0.129 0.000 2.456 518 L HA -0.146 4.194 4.340 0.000 0.000 0.225 518 L C 2.855 179.534 176.870 -0.317 0.000 1.142 518 L CA 1.219 55.886 54.840 -0.287 0.000 0.796 518 L CB -1.009 40.767 42.059 -0.471 0.000 0.920 518 L HN 0.935 nan 8.230 nan 0.000 0.446 519 A N 0.389 123.100 122.820 -0.181 0.000 1.897 519 A HA 0.155 4.475 4.320 0.000 0.000 0.215 519 A C 1.604 179.155 177.584 -0.054 0.000 1.181 519 A CA 0.713 52.673 52.037 -0.129 0.000 0.620 519 A CB -0.434 18.517 19.000 -0.082 0.000 0.821 519 A HN 0.312 nan 8.150 nan 0.000 0.443 520 A N 0.792 123.596 122.820 -0.027 0.000 2.537 520 A HA 0.382 4.702 4.320 0.000 0.000 0.260 520 A C -0.914 176.695 177.584 0.042 0.000 1.082 520 A CA -0.624 51.418 52.037 0.008 0.000 0.765 520 A CB -0.322 18.684 19.000 0.010 0.000 1.019 520 A HN 0.250 nan 8.150 nan 0.000 0.507 521 P HA -0.224 nan 4.420 nan 0.000 0.219 521 P C 0.640 177.989 177.300 0.081 0.000 1.149 521 P CA 1.666 64.811 63.100 0.076 0.000 0.835 521 P CB 0.103 31.835 31.700 0.052 0.000 0.778 522 E N -1.579 118.658 120.200 0.062 0.000 2.463 522 E HA 0.145 4.495 4.350 0.000 0.000 0.191 522 E C 1.559 178.204 176.600 0.076 0.000 1.083 522 E CA 0.140 56.574 56.400 0.056 0.000 0.872 522 E CB -0.127 29.596 29.700 0.038 0.000 0.966 522 E HN 0.253 nan 8.360 nan 0.000 0.491 523 A N 1.501 124.393 122.820 0.120 0.000 1.862 523 A HA 0.177 4.497 4.320 0.000 0.000 0.211 523 A C 2.404 180.131 177.584 0.238 0.000 1.220 523 A CA 0.901 53.042 52.037 0.174 0.000 0.616 523 A CB -0.627 18.484 19.000 0.186 0.000 0.878 523 A HN 0.292 nan 8.150 nan 0.000 0.453 524 A N -0.108 122.908 122.820 0.326 0.000 1.894 524 A HA -0.147 4.173 4.320 0.000 0.000 0.220 524 A C 2.469 180.053 177.584 0.000 0.000 1.237 524 A CA 2.762 54.881 52.037 0.137 0.000 0.660 524 A CB -1.709 17.333 19.000 0.070 0.000 0.835 524 A HN 0.963 nan 8.150 nan 0.000 0.461 525 G N -0.959 107.849 108.800 0.015 0.000 2.446 525 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 525 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 525 G C 1.446 176.331 174.900 -0.026 0.000 1.168 525 G CA 1.539 46.627 45.100 -0.019 0.000 0.771 525 G HN 0.622 nan 8.290 nan 0.000 0.551 526 E N 0.298 120.503 120.200 0.008 0.000 2.077 526 E HA -0.095 4.255 4.350 0.000 0.000 0.193 526 E C 2.578 179.162 176.600 -0.027 0.000 0.989 526 E CA 1.072 57.472 56.400 -0.000 0.000 0.800 526 E CB -0.468 29.250 29.700 0.029 0.000 0.746 526 E HN 0.209 nan 8.360 nan 0.000 0.452 527 V N 1.019 120.932 119.914 -0.002 0.000 2.427 527 V HA -0.201 3.919 4.120 0.000 0.000 0.248 527 V C 2.045 178.031 176.094 -0.180 0.000 1.051 527 V CA 2.130 64.401 62.300 -0.048 0.000 1.048 527 V CB -0.506 31.347 31.823 0.051 0.000 0.666 527 V HN 0.315 nan 8.190 nan 0.000 0.456 528 E N -0.196 119.899 120.200 -0.175 0.000 2.204 528 E HA -0.202 4.148 4.350 0.000 0.000 0.194 528 E C 2.380 178.847 176.600 -0.220 0.000 0.989 528 E CA 0.728 56.991 56.400 -0.229 0.000 0.824 528 E CB -0.133 29.467 29.700 -0.167 0.000 0.756 528 E HN 0.466 nan 8.360 nan 0.000 0.477 529 R N 0.899 121.304 120.500 -0.158 0.000 2.066 529 R HA -0.119 4.221 4.340 0.000 0.000 0.232 529 R C 2.243 178.425 176.300 -0.196 0.000 1.131 529 R CA 0.952 56.970 56.100 -0.136 0.000 0.955 529 R CB -0.079 30.172 30.300 -0.081 0.000 0.851 529 R HN 0.116 nan 8.270 nan 0.000 0.432 530 L N 0.176 121.250 121.223 -0.248 0.000 2.044 530 L HA -0.150 4.190 4.340 0.000 0.000 0.205 530 L C 2.307 178.722 176.870 -0.757 0.000 1.075 530 L CA 0.730 55.334 54.840 -0.393 0.000 0.747 530 L CB -0.362 41.508 42.059 -0.316 0.000 0.903 530 L HN 0.148 nan 8.230 nan 0.000 0.435 531 I N 0.028 120.172 120.570 -0.710 0.000 2.208 531 I HA -0.181 3.989 4.170 0.000 0.000 0.245 531 I C 1.783 177.550 176.117 -0.582 0.000 1.097 531 I CA 1.655 62.487 61.300 -0.779 0.000 1.363 531 I CB -0.832 36.721 38.000 -0.745 0.000 1.051 531 I HN 0.434 nan 8.210 nan 0.000 0.413 532 G N -0.562 107.983 108.800 -0.426 0.000 2.163 532 G HA2 -0.198 3.762 3.960 0.000 0.000 0.213 532 G HA3 -0.198 3.762 3.960 0.000 0.000 0.213 532 G C 0.209 175.053 174.900 -0.094 0.000 0.991 532 G CA 0.165 45.143 45.100 -0.204 0.000 0.653 532 G HN 0.850 nan 8.290 nan 0.000 0.518 533 H N -3.202 115.794 119.070 -0.124 0.000 2.969 533 H HA 0.647 5.203 4.556 0.000 0.000 0.304 533 H C -3.382 171.875 175.328 -0.119 0.000 1.400 533 H CA -1.468 54.518 56.048 -0.102 0.000 1.182 533 H CB -0.091 29.619 29.762 -0.087 0.000 1.865 533 H HN 0.107 nan 8.280 nan 0.000 0.512 534 P HA 0.056 nan 4.420 nan 0.000 0.268 534 P C 0.115 177.453 177.300 0.063 0.000 1.208 534 P CA -0.241 62.872 63.100 0.023 0.000 0.777 534 P CB 0.631 32.331 31.700 0.000 0.000 0.875 535 L N 3.432 124.589 121.223 -0.110 0.000 2.476 535 L HA 0.233 4.573 4.340 0.000 0.000 0.264 535 L C -1.402 175.410 176.870 -0.097 0.000 1.224 535 L CA -1.626 53.111 54.840 -0.172 0.000 0.821 535 L CB -0.355 41.447 42.059 -0.429 0.000 1.101 535 L HN 0.341 nan 8.230 nan 0.000 0.488 536 P HA 0.116 nan 4.420 nan 0.000 0.273 536 P C -0.787 176.511 177.300 -0.004 0.000 1.250 536 P CA -0.477 62.574 63.100 -0.083 0.000 0.793 536 P CB 0.647 32.347 31.700 0.000 0.000 1.011 537 L N 0.980 122.176 121.223 -0.046 0.000 2.439 537 L HA 0.129 4.469 4.340 0.000 0.000 0.269 537 L C 1.863 178.748 176.870 0.026 0.000 1.179 537 L CA -0.025 54.804 54.840 -0.019 0.000 0.828 537 L CB 0.005 41.993 42.059 -0.118 0.000 1.106 537 L HN 0.377 nan 8.230 nan 0.000 0.467 538 R N 1.651 122.192 120.500 0.068 0.000 2.242 538 R HA 0.395 4.735 4.340 0.000 0.000 0.138 538 R C 0.520 176.813 176.300 -0.013 0.000 2.004 538 R CA 0.074 56.185 56.100 0.017 0.000 1.618 538 R CB -0.446 29.830 30.300 -0.040 0.000 1.371 538 R HN 0.442 nan 8.270 nan 0.000 0.480 539 L N 2.919 124.145 121.223 0.005 0.000 2.978 539 L HA 0.214 4.554 4.340 0.000 0.000 0.239 539 L C -1.015 175.827 176.870 -0.047 0.000 1.293 539 L CA -0.203 54.624 54.840 -0.022 0.000 1.085 539 L CB -0.258 41.802 42.059 0.001 0.000 1.432 539 L HN 0.328 nan 8.230 nan 0.000 0.512 540 D N -0.973 119.366 120.400 -0.102 0.000 2.626 540 D HA 0.790 5.430 4.640 0.000 0.000 0.278 540 D C -0.785 175.303 176.300 -0.354 0.000 1.211 540 D CA -0.636 53.260 54.000 -0.172 0.000 0.903 540 D CB 1.600 42.392 40.800 -0.014 0.000 1.408 540 D HN -0.052 nan 8.370 nan 0.000 0.454 541 A N -0.602 121.921 122.820 -0.495 0.000 2.566 541 A HA 0.757 5.077 4.320 0.000 0.000 0.292 541 A C -1.778 175.607 177.584 -0.331 0.000 1.112 541 A CA -0.701 50.995 52.037 -0.568 0.000 0.707 541 A CB 1.461 19.802 19.000 -1.099 0.000 1.302 541 A HN 0.562 nan 8.150 nan 0.000 0.409 542 I N 0.082 120.506 120.570 -0.244 0.000 2.647 542 I HA 0.706 4.876 4.170 0.000 0.000 0.295 542 I C -0.709 175.356 176.117 -0.085 0.000 1.078 542 I CA -0.017 61.225 61.300 -0.095 0.000 1.048 542 I CB 2.376 40.369 38.000 -0.013 0.000 1.239 542 I HN 0.581 nan 8.210 nan 0.000 0.421 543 T N 5.538 120.097 114.554 0.008 0.000 2.841 543 T HA 0.897 5.247 4.350 0.000 0.000 0.285 543 T C -0.300 174.450 174.700 0.083 0.000 0.991 543 T CA -0.571 61.569 62.100 0.068 0.000 0.966 543 T CB 1.369 70.375 68.868 0.230 0.000 0.962 543 T HN 0.970 nan 8.240 nan 0.000 0.438 544 G N 2.912 111.741 108.800 0.049 0.000 2.559 544 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 544 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 544 G C -3.411 171.502 174.900 0.022 0.000 1.424 544 G CA -1.249 43.874 45.100 0.039 0.000 0.786 544 G HN 0.364 nan 8.290 nan 0.000 0.485 545 P HA 0.085 nan 4.420 nan 0.000 0.261 545 P C 1.071 178.368 177.300 -0.005 0.000 1.183 545 P CA 0.215 63.322 63.100 0.010 0.000 0.761 545 P CB 0.756 32.459 31.700 0.006 0.000 0.785 546 E N 3.812 124.020 120.200 0.013 0.000 2.114 546 E HA -0.249 4.101 4.350 0.000 0.000 0.199 546 E C 0.020 176.608 176.600 -0.020 0.000 1.008 546 E CA 1.387 57.795 56.400 0.013 0.000 0.810 546 E CB -0.101 29.626 29.700 0.045 0.000 0.739 546 E HN 0.589 nan 8.360 nan 0.000 0.456 547 E N 0.165 120.356 120.200 -0.015 0.000 2.394 547 E HA 0.094 4.444 4.350 0.000 0.000 0.266 547 E C -1.138 175.453 176.600 -0.015 0.000 1.065 547 E CA -0.878 55.507 56.400 -0.025 0.000 0.885 547 E CB 0.032 29.718 29.700 -0.023 0.000 1.659 547 E HN 0.153 nan 8.360 nan 0.000 0.462 548 E N 1.059 121.250 120.200 -0.014 0.000 2.491 548 E HA 0.185 4.535 4.350 0.000 0.000 0.250 548 E C 0.700 177.298 176.600 -0.004 0.000 1.061 548 E CA 0.875 57.270 56.400 -0.008 0.000 0.942 548 E CB -0.207 29.488 29.700 -0.008 0.000 0.957 548 E HN 1.109 nan 8.360 nan 0.000 0.480 549 G N 2.839 111.639 108.800 -0.000 0.000 2.189 549 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 549 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 549 G C 0.609 175.512 174.900 0.004 0.000 0.975 549 G CA 0.348 45.450 45.100 0.002 0.000 0.644 549 G HN 0.946 nan 8.290 nan 0.000 0.537 550 G N -0.632 108.171 108.800 0.005 0.000 2.525 550 G HA2 0.550 4.510 3.960 0.000 0.000 0.276 550 G HA3 0.550 4.510 3.960 0.000 0.000 0.276 550 G C 0.459 175.370 174.900 0.019 0.000 1.388 550 G CA -0.231 44.875 45.100 0.010 0.000 1.050 550 G HN 0.581 nan 8.290 nan 0.000 0.520 551 R N -1.804 118.714 120.500 0.029 0.000 2.580 551 R HA 0.432 4.772 4.340 0.000 0.000 0.267 551 R C -0.643 175.685 176.300 0.047 0.000 1.125 551 R CA -0.697 55.427 56.100 0.039 0.000 1.188 551 R CB 0.328 30.658 30.300 0.049 0.000 1.155 551 R HN 0.175 nan 8.270 nan 0.000 0.586 552 L N 1.254 122.510 121.223 0.056 0.000 2.312 552 L HA 0.266 4.606 4.340 0.000 0.000 0.281 552 L C 0.177 177.089 176.870 0.070 0.000 1.070 552 L CA 0.091 54.967 54.840 0.060 0.000 0.805 552 L CB 0.897 42.997 42.059 0.069 0.000 1.174 552 L HN 0.622 nan 8.230 nan 0.000 0.434 553 E N 0.462 120.697 120.200 0.058 0.000 2.244 553 E HA 0.708 5.058 4.350 0.000 0.000 0.266 553 E C -1.117 175.488 176.600 0.008 0.000 0.914 553 E CA -0.863 55.569 56.400 0.053 0.000 0.794 553 E CB 1.816 31.571 29.700 0.091 0.000 1.210 553 E HN 0.393 nan 8.360 nan 0.000 0.414 554 T N 2.514 117.048 114.554 -0.033 0.000 2.809 554 T HA 0.414 4.764 4.350 0.000 0.000 0.284 554 T C -0.402 174.143 174.700 -0.258 0.000 0.992 554 T CA -0.549 61.495 62.100 -0.094 0.000 0.957 554 T CB 0.405 69.264 68.868 -0.014 0.000 0.942 554 T HN 0.371 nan 8.240 nan 0.000 0.439 555 I N 4.570 124.910 120.570 -0.385 0.000 2.330 555 I HA 0.380 4.550 4.170 0.000 0.000 0.289 555 I C -0.225 175.628 176.117 -0.439 0.000 1.001 555 I CA -0.677 60.248 61.300 -0.626 0.000 1.193 555 I CB 0.998 38.532 38.000 -0.776 0.000 1.345 555 I HN 0.327 nan 8.210 nan 0.000 0.461 556 L N 5.459 126.446 121.223 -0.393 0.000 2.334 556 L HA 0.550 4.890 4.340 0.000 0.000 0.277 556 L C 0.939 177.563 176.870 -0.410 0.000 1.075 556 L CA -0.601 54.017 54.840 -0.370 0.000 0.804 556 L CB 1.145 43.056 42.059 -0.246 0.000 1.174 556 L HN 0.632 nan 8.230 nan 0.000 0.438 557 G N 0.559 109.155 108.800 -0.340 0.000 2.503 557 G HA2 0.083 4.043 3.960 0.000 0.000 0.257 557 G HA3 0.083 4.043 3.960 0.000 0.000 0.257 557 G C 0.211 174.947 174.900 -0.273 0.000 1.214 557 G CA -0.335 44.592 45.100 -0.288 0.000 0.839 557 G HN 0.838 nan 8.290 nan 0.000 0.559 558 W N 1.475 122.772 121.300 -0.005 0.000 2.304 558 W HA -0.081 4.579 4.660 0.000 0.000 0.315 558 W C -0.219 176.273 176.519 -0.045 0.000 1.233 558 W CA 1.596 58.934 57.345 -0.011 0.000 1.261 558 W CB -1.039 28.427 29.460 0.010 0.000 1.150 558 W HN 0.485 nan 8.180 nan 0.000 0.494 559 P HA -0.270 nan 4.420 nan 0.000 0.213 559 P C 1.935 179.250 177.300 0.025 0.000 1.176 559 P CA 1.755 64.902 63.100 0.079 0.000 0.919 559 P CB -0.441 31.283 31.700 0.039 0.000 0.791 560 L N -0.903 120.302 121.223 -0.030 0.000 1.990 560 L HA -0.282 4.059 4.340 0.000 0.000 0.213 560 L C 2.206 179.030 176.870 -0.075 0.000 1.072 560 L CA 2.293 57.095 54.840 -0.064 0.000 0.755 560 L CB -1.153 40.818 42.059 -0.148 0.000 0.889 560 L HN -0.033 nan 8.230 nan 0.000 0.432 561 A N -0.307 122.438 122.820 -0.126 0.000 1.927 561 A HA -0.289 4.031 4.320 0.000 0.000 0.220 561 A C 1.896 179.369 177.584 -0.185 0.000 1.185 561 A CA 2.135 54.038 52.037 -0.224 0.000 0.639 561 A CB -0.655 18.169 19.000 -0.295 0.000 0.820 561 A HN 0.643 nan 8.150 nan 0.000 0.451 562 E N -1.305 118.876 120.200 -0.032 0.000 2.511 562 E HA -0.017 4.333 4.350 0.000 0.000 0.196 562 E C 0.881 177.464 176.600 -0.028 0.000 1.066 562 E CA -0.054 56.334 56.400 -0.020 0.000 0.871 562 E CB 0.112 29.838 29.700 0.042 0.000 0.863 562 E HN 0.216 nan 8.360 nan 0.000 0.520 563 R N 0.904 121.386 120.500 -0.030 0.000 2.613 563 R HA 0.090 4.430 4.340 0.000 0.000 0.361 563 R C 0.285 176.602 176.300 0.028 0.000 1.072 563 R CA 0.185 56.292 56.100 0.011 0.000 1.089 563 R CB 0.293 30.609 30.300 0.026 0.000 1.343 563 R HN 0.157 nan 8.270 nan 0.000 0.571 564 T N -3.025 111.503 114.554 -0.043 0.000 2.849 564 T HA 0.574 4.924 4.350 0.000 0.000 0.276 564 T C 0.171 174.807 174.700 -0.107 0.000 0.971 564 T CA -0.584 61.492 62.100 -0.041 0.000 0.949 564 T CB 2.018 70.809 68.868 -0.129 0.000 1.093 564 T HN -0.195 nan 8.240 nan 0.000 0.545 565 V N 1.063 120.887 119.914 -0.150 0.000 2.567 565 V HA 0.471 4.591 4.120 0.000 0.000 0.298 565 V C -0.658 175.370 176.094 -0.110 0.000 1.047 565 V CA -0.794 61.327 62.300 -0.299 0.000 0.880 565 V CB 1.748 33.065 31.823 -0.843 0.000 1.009 565 V HN 0.902 nan 8.190 nan 0.000 0.429 566 V N 6.512 126.379 119.914 -0.078 0.000 2.547 566 V HA 0.666 4.786 4.120 0.000 0.000 0.299 566 V C -0.103 175.996 176.094 0.007 0.000 1.040 566 V CA -0.523 61.794 62.300 0.029 0.000 0.913 566 V CB 1.857 33.684 31.823 0.006 0.000 0.992 566 V HN 0.818 nan 8.190 nan 0.000 0.449 567 I N 1.439 122.067 120.570 0.096 0.000 3.074 567 I HA 0.724 4.894 4.170 0.000 0.000 0.310 567 I C -2.983 173.100 176.117 -0.056 0.000 1.153 567 I CA -2.943 58.346 61.300 -0.019 0.000 0.993 567 I CB 2.566 40.628 38.000 0.103 0.000 1.237 567 I HN 0.340 nan 8.210 nan 0.000 0.443 568 P HA 0.026 nan 4.420 nan 0.000 0.269 568 P C -0.744 176.548 177.300 -0.012 0.000 1.211 568 P CA 0.188 62.996 63.100 -0.486 0.000 0.781 568 P CB 0.595 31.279 31.700 -1.693 0.000 0.877 569 S N 1.010 116.827 115.700 0.195 0.000 2.593 569 S HA 0.583 5.053 4.470 0.000 0.000 0.297 569 S C 0.711 175.614 174.600 0.505 0.000 1.112 569 S CA -0.324 58.130 58.200 0.422 0.000 1.043 569 S CB 0.706 64.149 63.200 0.404 0.000 1.054 569 S HN 0.362 nan 8.310 nan 0.000 0.516 570 A N 3.574 126.685 122.820 0.485 0.000 2.302 570 A HA 0.394 4.714 4.320 0.000 0.000 0.219 570 A C 0.360 178.097 177.584 0.255 0.000 1.243 570 A CA -0.108 52.161 52.037 0.386 0.000 0.856 570 A CB -0.573 18.559 19.000 0.220 0.000 0.893 570 A HN 0.751 nan 8.150 nan 0.000 0.491 571 I N 2.830 123.547 120.570 0.244 0.000 2.297 571 I HA 0.222 4.392 4.170 0.000 0.000 0.291 571 I C -2.011 174.221 176.117 0.192 0.000 1.033 571 I CA -2.086 59.322 61.300 0.181 0.000 1.253 571 I CB 1.664 39.745 38.000 0.136 0.000 1.396 571 I HN 0.173 nan 8.210 nan 0.000 0.476 572 P HA 0.213 nan 4.420 nan 0.000 0.276 572 P C -0.603 176.801 177.300 0.173 0.000 1.244 572 P CA -0.292 62.905 63.100 0.162 0.000 0.801 572 P CB 1.177 32.963 31.700 0.144 0.000 1.006 573 T N -2.140 112.466 114.554 0.086 0.000 2.943 573 T HA 0.301 4.651 4.350 0.000 0.000 0.284 573 T C -0.202 174.544 174.700 0.078 0.000 1.015 573 T CA -0.758 61.342 62.100 0.000 0.000 1.042 573 T CB 0.955 69.701 68.868 -0.204 0.000 1.055 573 T HN 0.264 nan 8.240 nan 0.000 0.500 574 D N 2.273 122.743 120.400 0.115 0.000 2.313 574 D HA 0.263 4.903 4.640 0.000 0.000 0.239 574 D C -1.282 175.051 176.300 0.055 0.000 1.142 574 D CA -2.220 51.840 54.000 0.100 0.000 0.847 574 D CB 1.872 42.748 40.800 0.128 0.000 1.082 574 D HN 0.309 nan 8.370 nan 0.000 0.480 575 P HA 0.023 nan 4.420 nan 0.000 0.231 575 P C 0.618 177.937 177.300 0.032 0.000 1.168 575 P CA 0.289 63.410 63.100 0.035 0.000 0.779 575 P CB 0.647 32.371 31.700 0.040 0.000 0.844 576 R N -0.072 120.450 120.500 0.037 0.000 2.609 576 R HA 0.285 4.625 4.340 0.000 0.000 0.326 576 R C 0.500 176.820 176.300 0.033 0.000 1.090 576 R CA 0.038 56.157 56.100 0.031 0.000 1.072 576 R CB -0.497 29.821 30.300 0.030 0.000 1.330 576 R HN 0.127 nan 8.270 nan 0.000 0.572 577 N N -0.461 118.263 118.700 0.040 0.000 2.537 577 N HA 0.004 4.744 4.740 0.000 0.000 0.239 577 N C -1.035 174.506 175.510 0.052 0.000 1.402 577 N CA -0.165 52.911 53.050 0.043 0.000 1.311 577 N CB 0.730 39.247 38.487 0.051 0.000 1.386 577 N HN -0.141 nan 8.380 nan 0.000 0.561 578 V N 0.959 120.893 119.914 0.034 0.000 2.644 578 V HA 0.174 4.294 4.120 0.000 0.000 0.305 578 V C 1.653 177.763 176.094 0.025 0.000 1.053 578 V CA 1.929 64.242 62.300 0.021 0.000 1.186 578 V CB 0.672 32.495 31.823 0.001 0.000 0.895 578 V HN 0.685 nan 8.190 nan 0.000 0.490 579 G N 3.299 112.121 108.800 0.036 0.000 2.213 579 G HA2 -0.136 3.824 3.960 0.000 0.000 0.236 579 G HA3 -0.136 3.824 3.960 0.000 0.000 0.236 579 G C 0.575 175.509 174.900 0.056 0.000 0.991 579 G CA 0.008 45.125 45.100 0.028 0.000 0.629 579 G HN 1.385 nan 8.290 nan 0.000 0.517 580 G N -0.250 108.605 108.800 0.091 0.000 2.634 580 G HA2 0.466 4.426 3.960 0.000 0.000 0.255 580 G HA3 0.466 4.426 3.960 0.000 0.000 0.255 580 G C -0.563 174.385 174.900 0.080 0.000 1.205 580 G CA 0.264 45.406 45.100 0.070 0.000 0.884 580 G HN 0.195 nan 8.290 nan 0.000 0.549 581 D N -0.838 119.547 120.400 -0.025 0.000 2.225 581 D HA 0.285 4.925 4.640 0.000 0.000 0.249 581 D C 0.368 176.462 176.300 -0.343 0.000 1.052 581 D CA -0.492 53.438 54.000 -0.117 0.000 0.909 581 D CB 1.763 42.507 40.800 -0.093 0.000 1.186 581 D HN 0.213 nan 8.370 nan 0.000 0.431 582 L N 2.214 123.013 121.223 -0.707 0.000 2.584 582 L HA 0.061 4.401 4.340 0.000 0.000 0.272 582 L C -0.136 176.473 176.870 -0.434 0.000 1.195 582 L CA -0.046 54.193 54.840 -1.001 0.000 0.920 582 L CB -0.039 41.397 42.059 -1.039 0.000 1.173 582 L HN 0.254 nan 8.230 nan 0.000 0.489 583 D N 7.795 128.006 120.400 -0.314 0.000 2.374 583 D HA 0.210 4.850 4.640 0.000 0.000 0.240 583 D C -1.510 174.712 176.300 -0.131 0.000 1.229 583 D CA -1.965 51.937 54.000 -0.163 0.000 0.895 583 D CB 1.014 41.754 40.800 -0.101 0.000 1.046 583 D HN 0.466 nan 8.370 nan 0.000 0.498 584 P HA -0.257 nan 4.420 nan 0.000 0.219 584 P C 0.950 178.220 177.300 -0.050 0.000 1.145 584 P CA 0.985 64.037 63.100 -0.079 0.000 0.813 584 P CB 0.045 31.709 31.700 -0.061 0.000 0.771 585 S N -0.708 114.965 115.700 -0.044 0.000 2.607 585 S HA -0.002 4.468 4.470 0.000 0.000 0.224 585 S C 1.702 176.292 174.600 -0.016 0.000 0.969 585 S CA 0.677 58.862 58.200 -0.025 0.000 0.927 585 S CB -1.038 62.149 63.200 -0.021 0.000 0.772 585 S HN 0.301 nan 8.310 nan 0.000 0.533 586 S N 0.733 116.420 115.700 -0.022 0.000 2.557 586 S HA 0.409 4.879 4.470 0.000 0.000 0.223 586 S C 0.379 174.988 174.600 0.016 0.000 0.969 586 S CA -0.697 57.505 58.200 0.003 0.000 0.927 586 S CB -0.371 62.835 63.200 0.011 0.000 0.806 586 S HN 0.445 nan 8.310 nan 0.000 0.489 587 I N 3.374 123.944 120.570 -0.000 0.000 2.325 587 I HA 0.372 4.542 4.170 0.000 0.000 0.291 587 I C -2.700 173.429 176.117 0.020 0.000 1.019 587 I CA -2.265 59.043 61.300 0.012 0.000 1.302 587 I CB 0.435 38.432 38.000 -0.005 0.000 1.401 587 I HN -0.032 nan 8.210 nan 0.000 0.485 588 P HA 0.110 nan 4.420 nan 0.000 0.271 588 P C 0.500 177.805 177.300 0.009 0.000 1.226 588 P CA -0.152 62.961 63.100 0.022 0.000 0.765 588 P CB 0.741 32.459 31.700 0.030 0.000 0.835 589 D N 3.329 123.729 120.400 0.001 0.000 2.133 589 D HA -0.221 4.419 4.640 0.000 0.000 0.192 589 D C 1.352 177.642 176.300 -0.017 0.000 1.001 589 D CA 1.645 55.642 54.000 -0.006 0.000 0.844 589 D CB 0.027 40.823 40.800 -0.008 0.000 0.944 589 D HN 0.498 nan 8.370 nan 0.000 0.447 590 K N 0.446 120.831 120.400 -0.024 0.000 2.152 590 K HA -0.179 4.141 4.320 0.000 0.000 0.206 590 K C 2.123 178.684 176.600 -0.066 0.000 1.048 590 K CA 0.972 57.232 56.287 -0.044 0.000 0.933 590 K CB -0.066 32.405 32.500 -0.048 0.000 0.721 590 K HN 0.233 nan 8.250 nan 0.000 0.447 591 E N 1.123 121.299 120.200 -0.040 0.000 2.072 591 E HA -0.241 4.109 4.350 0.000 0.000 0.190 591 E C 2.158 178.725 176.600 -0.055 0.000 0.982 591 E CA 0.957 57.330 56.400 -0.046 0.000 0.803 591 E CB 0.101 29.824 29.700 0.038 0.000 0.755 591 E HN 0.144 nan 8.360 nan 0.000 0.453 592 Q N 0.666 120.459 119.800 -0.011 0.000 2.077 592 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 592 Q C 1.976 177.956 176.000 -0.034 0.000 0.989 592 Q CA 2.279 58.085 55.803 0.005 0.000 0.853 592 Q CB -0.563 28.184 28.738 0.014 0.000 0.907 592 Q HN 0.377 nan 8.270 nan 0.000 0.418 593 A N 0.783 123.573 122.820 -0.050 0.000 1.958 593 A HA -0.195 4.125 4.320 0.000 0.000 0.221 593 A C 1.934 179.461 177.584 -0.094 0.000 1.178 593 A CA 1.850 53.853 52.037 -0.057 0.000 0.642 593 A CB -1.110 17.858 19.000 -0.054 0.000 0.816 593 A HN 0.707 nan 8.150 nan 0.000 0.453 594 I N -4.224 116.224 120.570 -0.203 0.000 3.875 594 I HA 0.201 4.371 4.170 0.000 0.000 0.329 594 I C 0.655 176.579 176.117 -0.322 0.000 1.295 594 I CA 0.626 61.724 61.300 -0.336 0.000 1.129 594 I CB 0.302 37.778 38.000 -0.873 0.000 1.008 594 I HN 0.024 nan 8.210 nan 0.000 0.413 595 S N 1.853 117.405 115.700 -0.246 0.000 2.622 595 S HA 0.499 4.969 4.470 0.000 0.000 0.236 595 S C 0.962 175.621 174.600 0.099 0.000 0.956 595 S CA -0.250 57.788 58.200 -0.270 0.000 0.971 595 S CB -0.120 62.988 63.200 -0.153 0.000 0.782 595 S HN 0.571 nan 8.310 nan 0.000 0.468 596 A N 1.476 124.357 122.820 0.102 0.000 2.351 596 A HA 0.643 4.963 4.320 0.000 0.000 0.257 596 A C 0.080 177.767 177.584 0.172 0.000 1.087 596 A CA -0.344 51.764 52.037 0.118 0.000 0.798 596 A CB 0.296 19.332 19.000 0.060 0.000 1.033 596 A HN 0.474 nan 8.150 nan 0.000 0.488 597 L N 1.501 122.763 121.223 0.066 0.000 2.375 597 L HA 0.428 4.768 4.340 0.000 0.000 0.268 597 L C -1.895 174.889 176.870 -0.143 0.000 1.058 597 L CA -1.870 52.944 54.840 -0.044 0.000 0.803 597 L CB 0.752 42.727 42.059 -0.141 0.000 1.212 597 L HN 0.518 nan 8.230 nan 0.000 0.451 598 P HA 0.163 nan 4.420 nan 0.000 0.275 598 P C -1.401 175.651 177.300 -0.413 0.000 1.266 598 P CA -0.428 62.542 63.100 -0.217 0.000 0.793 598 P CB 0.469 32.082 31.700 -0.145 0.000 1.074 599 D N -0.464 119.775 120.400 -0.267 0.000 2.329 599 D HA 0.237 4.877 4.640 0.000 0.000 0.232 599 D C -0.885 175.330 176.300 -0.141 0.000 1.088 599 D CA -0.258 53.579 54.000 -0.272 0.000 0.835 599 D CB 0.064 40.785 40.800 -0.132 0.000 1.078 599 D HN 0.089 nan 8.370 nan 0.000 0.495 600 Y N 1.347 121.620 120.300 -0.044 0.000 2.301 600 Y HA 0.519 5.069 4.550 0.000 0.000 0.325 600 Y C 0.939 176.814 175.900 -0.042 0.000 1.203 600 Y CA -1.680 56.395 58.100 -0.042 0.000 1.255 600 Y CB 0.465 38.938 38.460 0.023 0.000 1.232 600 Y HN 0.331 nan 8.280 nan 0.000 0.501 601 A N 1.071 123.935 122.820 0.073 0.000 2.366 601 A HA 0.438 4.758 4.320 0.000 0.000 0.249 601 A C 0.623 178.287 177.584 0.132 0.000 1.084 601 A CA 0.196 52.257 52.037 0.040 0.000 0.794 601 A CB -0.051 18.919 19.000 -0.050 0.000 1.034 601 A HN 0.862 nan 8.150 nan 0.000 0.491 602 S N -0.684 115.094 115.700 0.130 0.000 2.666 602 S HA 0.273 4.743 4.470 0.000 0.000 0.239 602 S C 0.209 174.890 174.600 0.136 0.000 1.031 602 S CA -0.189 58.096 58.200 0.141 0.000 1.015 602 S CB 0.173 63.429 63.200 0.093 0.000 0.981 602 S HN 0.641 nan 8.310 nan 0.000 0.547 603 Q N 2.238 122.124 119.800 0.144 0.000 2.337 603 Q HA 0.605 4.945 4.340 0.000 0.000 0.266 603 Q C -2.979 173.127 176.000 0.176 0.000 1.023 603 Q CA -2.052 53.822 55.803 0.117 0.000 0.829 603 Q CB 1.273 30.058 28.738 0.077 0.000 1.306 603 Q HN 0.038 nan 8.270 nan 0.000 0.449 604 P HA -0.012 nan 4.420 nan 0.000 0.268 604 P C -0.118 177.280 177.300 0.163 0.000 1.189 604 P CA 0.409 63.555 63.100 0.076 0.000 0.771 604 P CB 0.502 32.191 31.700 -0.017 0.000 0.822 605 G N 0.000 108.923 108.800 0.205 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.218 45.100 0.197 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925