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 3b82_1_D DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPHEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.230 177.584 -0.589 0.000 1.274 399 A CA 0.000 51.815 52.037 -0.370 0.000 0.836 399 A CB 0.000 18.901 19.000 -0.165 0.000 0.831 400 F N 1.954 121.861 119.950 -0.073 0.000 2.698 400 F HA 0.284 4.811 4.527 0.000 0.000 0.304 400 F C 1.130 176.916 175.800 -0.024 0.000 1.108 400 F CA 0.119 58.059 58.000 -0.101 0.000 1.263 400 F CB 0.668 39.538 39.000 -0.216 0.000 1.013 400 F HN 0.506 nan 8.300 nan 0.000 0.532 401 L N -0.165 121.146 121.223 0.146 0.000 2.567 401 L HA 0.406 4.746 4.340 0.000 0.000 0.225 401 L C 1.376 178.426 176.870 0.300 0.000 1.119 401 L CA 0.395 55.398 54.840 0.271 0.000 0.871 401 L CB -0.547 41.624 42.059 0.187 0.000 1.036 401 L HN 0.351 nan 8.230 nan 0.000 0.459 402 G N 0.527 109.406 108.800 0.132 0.000 2.681 402 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 402 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 402 G C -0.980 173.949 174.900 0.049 0.000 1.353 402 G CA -0.635 44.501 45.100 0.061 0.000 0.872 402 G HN 0.159 nan 8.290 nan 0.000 0.557 403 D N 1.154 121.561 120.400 0.012 0.000 2.175 403 D HA 0.676 5.316 4.640 0.000 0.000 0.248 403 D C 0.863 177.173 176.300 0.016 0.000 1.047 403 D CA 1.343 55.349 54.000 0.011 0.000 0.883 403 D CB 1.166 41.961 40.800 -0.008 0.000 1.180 403 D HN 1.692 nan 8.370 nan 0.000 0.438 404 G N -0.172 108.646 108.800 0.029 0.000 2.339 404 G HA2 0.407 4.367 3.960 0.000 0.000 0.275 404 G HA3 0.407 4.367 3.960 0.000 0.000 0.275 404 G C -0.184 174.745 174.900 0.048 0.000 1.323 404 G CA -0.392 44.728 45.100 0.033 0.000 0.927 404 G HN 0.608 nan 8.290 nan 0.000 0.486 405 G N -0.900 107.931 108.800 0.051 0.000 2.616 405 G HA2 0.478 4.438 3.960 0.000 0.000 0.268 405 G HA3 0.478 4.438 3.960 0.000 0.000 0.268 405 G C -0.404 174.538 174.900 0.069 0.000 1.213 405 G CA -0.029 45.100 45.100 0.048 0.000 0.926 405 G HN 0.559 nan 8.290 nan 0.000 0.523 406 D N -0.518 119.911 120.400 0.048 0.000 2.493 406 D HA 0.119 4.759 4.640 0.000 0.000 0.240 406 D C 0.421 176.756 176.300 0.059 0.000 1.142 406 D CA 0.352 54.381 54.000 0.049 0.000 0.872 406 D CB 1.502 42.299 40.800 -0.005 0.000 1.173 406 D HN -0.057 nan 8.370 nan 0.000 0.467 407 V N 2.158 122.142 119.914 0.116 0.000 2.567 407 V HA 0.449 4.569 4.120 0.000 0.000 0.289 407 V C 0.539 176.617 176.094 -0.027 0.000 1.049 407 V CA -0.219 62.122 62.300 0.068 0.000 0.969 407 V CB 1.450 33.322 31.823 0.081 0.000 0.995 407 V HN 0.758 nan 8.190 nan 0.000 0.471 408 S N 3.506 119.083 115.700 -0.205 0.000 2.596 408 S HA 0.781 5.251 4.470 0.000 0.000 0.270 408 S C -1.306 173.060 174.600 -0.391 0.000 1.155 408 S CA -0.786 57.277 58.200 -0.228 0.000 0.827 408 S CB 1.526 64.678 63.200 -0.081 0.000 1.130 408 S HN 0.245 nan 8.310 nan 0.000 0.467 409 F N 1.328 121.327 119.950 0.082 0.000 2.443 409 F HA 0.825 5.352 4.527 0.000 0.000 0.335 409 F C 0.748 176.584 175.800 0.060 0.000 1.104 409 F CA -0.214 57.826 58.000 0.068 0.000 1.013 409 F CB 2.141 41.178 39.000 0.062 0.000 1.136 409 F HN 0.820 nan 8.300 nan 0.000 0.470 410 S N -0.101 115.735 115.700 0.227 0.000 2.550 410 S HA 0.312 4.782 4.470 0.000 0.000 0.270 410 S C 0.612 175.291 174.600 0.131 0.000 1.145 410 S CA -0.082 58.206 58.200 0.146 0.000 0.852 410 S CB 1.199 64.456 63.200 0.096 0.000 1.119 410 S HN 0.791 nan 8.310 nan 0.000 0.465 411 T N 1.349 115.964 114.554 0.101 0.000 2.881 411 T HA -0.057 4.293 4.350 0.000 0.000 0.270 411 T C 1.492 176.239 174.700 0.078 0.000 1.068 411 T CA 0.954 63.103 62.100 0.083 0.000 1.131 411 T CB -0.420 68.486 68.868 0.064 0.000 0.871 411 T HN 0.665 nan 8.240 nan 0.000 0.479 412 R N 1.371 121.916 120.500 0.075 0.000 2.235 412 R HA 0.373 4.713 4.340 0.000 0.000 0.213 412 R C 1.259 177.607 176.300 0.081 0.000 1.059 412 R CA 0.461 56.602 56.100 0.068 0.000 0.997 412 R CB -0.234 30.100 30.300 0.057 0.000 0.884 412 R HN 0.640 nan 8.270 nan 0.000 0.462 413 G N -0.447 108.413 108.800 0.101 0.000 2.406 413 G HA2 -0.161 3.799 3.960 0.000 0.000 0.680 413 G HA3 -0.161 3.799 3.960 0.000 0.000 0.680 413 G C -0.765 174.206 174.900 0.119 0.000 1.338 413 G CA -1.108 44.065 45.100 0.120 0.000 0.941 413 G HN -0.018 nan 8.290 nan 0.000 0.633 414 T N 2.801 117.438 114.554 0.137 0.000 2.829 414 T HA 0.357 4.707 4.350 0.000 0.000 0.293 414 T C 0.439 175.173 174.700 0.056 0.000 0.970 414 T CA 0.088 62.218 62.100 0.050 0.000 1.168 414 T CB 0.824 69.715 68.868 0.039 0.000 0.911 414 T HN 0.520 nan 8.240 nan 0.000 0.535 415 Q N 2.860 122.652 119.800 -0.012 0.000 2.288 415 Q HA 0.190 4.530 4.340 0.000 0.000 0.254 415 Q C 0.518 176.562 176.000 0.074 0.000 0.932 415 Q CA -0.343 55.479 55.803 0.032 0.000 0.902 415 Q CB 0.574 29.316 28.738 0.007 0.000 1.203 415 Q HN 0.627 nan 8.270 nan 0.000 0.415 416 N N 1.393 120.154 118.700 0.102 0.000 2.740 416 N HA -0.191 4.549 4.740 0.000 0.000 0.248 416 N C -1.446 174.214 175.510 0.250 0.000 1.062 416 N CA 0.742 53.868 53.050 0.126 0.000 0.704 416 N CB -0.709 37.838 38.487 0.100 0.000 0.968 416 N HN 0.703 nan 8.380 nan 0.000 0.547 417 W N 1.692 122.986 121.300 -0.010 0.000 2.451 417 W HA 0.225 4.885 4.660 0.000 0.000 0.285 417 W C -0.052 176.478 176.519 0.018 0.000 1.024 417 W CA -0.251 57.095 57.345 0.003 0.000 1.421 417 W CB 0.599 30.057 29.460 -0.004 0.000 1.319 417 W HN 0.083 nan 8.180 nan 0.000 0.366 418 T N -0.880 113.509 114.554 -0.274 0.000 2.824 418 T HA 0.237 4.587 4.350 0.000 0.000 0.277 418 T C 1.013 175.481 174.700 -0.387 0.000 0.975 418 T CA -0.524 61.437 62.100 -0.232 0.000 0.966 418 T CB 1.903 70.677 68.868 -0.157 0.000 1.054 418 T HN 0.074 nan 8.240 nan 0.000 0.533 419 V N 1.128 120.916 119.914 -0.209 0.000 2.427 419 V HA -0.101 4.019 4.120 0.000 0.000 0.248 419 V C 2.713 178.676 176.094 -0.219 0.000 1.051 419 V CA 1.895 64.085 62.300 -0.184 0.000 1.048 419 V CB -1.151 30.620 31.823 -0.086 0.000 0.666 419 V HN 0.837 nan 8.190 nan 0.000 0.456 420 E N 0.218 120.303 120.200 -0.192 0.000 2.051 420 E HA -0.219 4.131 4.350 0.000 0.000 0.192 420 E C 2.331 178.793 176.600 -0.229 0.000 0.991 420 E CA 1.411 57.712 56.400 -0.165 0.000 0.799 420 E CB -0.393 29.234 29.700 -0.120 0.000 0.748 420 E HN 0.503 nan 8.360 nan 0.000 0.449 421 R N 0.408 120.698 120.500 -0.351 0.000 2.092 421 R HA -0.053 4.287 4.340 0.000 0.000 0.231 421 R C 2.311 178.241 176.300 -0.618 0.000 1.119 421 R CA 0.824 56.652 56.100 -0.455 0.000 0.970 421 R CB -0.330 29.644 30.300 -0.544 0.000 0.864 421 R HN 0.244 nan 8.270 nan 0.000 0.440 422 L N 0.909 121.650 121.223 -0.803 0.000 1.989 422 L HA -0.227 4.113 4.340 0.000 0.000 0.211 422 L C 2.153 178.946 176.870 -0.128 0.000 1.071 422 L CA 1.677 56.222 54.840 -0.492 0.000 0.749 422 L CB -0.364 41.538 42.059 -0.261 0.000 0.890 422 L HN 0.368 nan 8.230 nan 0.000 0.431 423 L N -0.603 120.546 121.223 -0.124 0.000 2.079 423 L HA -0.295 4.045 4.340 0.000 0.000 0.210 423 L C 2.662 179.543 176.870 0.018 0.000 1.081 423 L CA 1.539 56.365 54.840 -0.024 0.000 0.752 423 L CB -0.671 41.359 42.059 -0.048 0.000 0.896 423 L HN 0.512 nan 8.230 nan 0.000 0.433 424 Q N 0.191 119.963 119.800 -0.047 0.000 2.046 424 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 424 Q C 2.342 178.348 176.000 0.010 0.000 0.975 424 Q CA 1.758 57.546 55.803 -0.026 0.000 0.836 424 Q CB -0.040 28.663 28.738 -0.059 0.000 0.896 424 Q HN 0.508 nan 8.270 nan 0.000 0.428 425 A N -0.032 122.800 122.820 0.020 0.000 1.902 425 A HA -0.249 4.071 4.320 0.000 0.000 0.217 425 A C 1.784 179.396 177.584 0.046 0.000 1.181 425 A CA 1.881 53.968 52.037 0.084 0.000 0.623 425 A CB -0.964 18.182 19.000 0.243 0.000 0.818 425 A HN 0.669 nan 8.150 nan 0.000 0.443 426 H N -0.528 118.540 119.070 -0.003 0.000 2.293 426 H HA -0.079 4.477 4.556 0.000 0.000 0.300 426 H C 2.280 177.612 175.328 0.008 0.000 1.082 426 H CA 2.071 58.118 56.048 -0.001 0.000 1.308 426 H CB -0.170 29.637 29.762 0.074 0.000 1.375 426 H HN 0.368 nan 8.280 nan 0.000 0.495 427 R N 0.211 120.716 120.500 0.008 0.000 2.083 427 R HA -0.163 4.177 4.340 0.000 0.000 0.237 427 R C 2.306 178.573 176.300 -0.055 0.000 1.137 427 R CA 2.120 58.198 56.100 -0.036 0.000 0.951 427 R CB -0.114 30.205 30.300 0.031 0.000 0.851 427 R HN 0.580 nan 8.270 nan 0.000 0.434 428 Q N -0.007 119.780 119.800 -0.022 0.000 2.224 428 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 428 Q C 2.181 178.202 176.000 0.036 0.000 0.970 428 Q CA 0.963 56.772 55.803 0.009 0.000 0.865 428 Q CB 0.053 28.802 28.738 0.018 0.000 0.922 428 Q HN 0.374 nan 8.270 nan 0.000 0.445 429 L N 0.338 121.533 121.223 -0.046 0.000 2.109 429 L HA -0.152 4.188 4.340 0.000 0.000 0.207 429 L C 2.129 179.023 176.870 0.040 0.000 1.086 429 L CA 1.039 55.836 54.840 -0.071 0.000 0.760 429 L CB -0.090 41.696 42.059 -0.455 0.000 0.910 429 L HN 0.217 nan 8.230 nan 0.000 0.437 430 E N -0.038 120.120 120.200 -0.070 0.000 2.072 430 E HA -0.235 4.115 4.350 0.000 0.000 0.191 430 E C 1.920 178.534 176.600 0.024 0.000 0.985 430 E CA 1.103 57.488 56.400 -0.026 0.000 0.801 430 E CB 0.011 29.646 29.700 -0.108 0.000 0.750 430 E HN 0.517 nan 8.360 nan 0.000 0.452 431 E N 0.277 120.490 120.200 0.022 0.000 2.333 431 E HA -0.146 4.204 4.350 0.000 0.000 0.198 431 E C 1.427 178.065 176.600 0.064 0.000 1.007 431 E CA 0.611 57.032 56.400 0.035 0.000 0.845 431 E CB 0.047 29.764 29.700 0.028 0.000 0.766 431 E HN 0.060 nan 8.360 nan 0.000 0.507 432 R N -0.745 119.829 120.500 0.124 0.000 2.468 432 R HA 0.155 4.495 4.340 0.000 0.000 0.280 432 R C 0.575 176.935 176.300 0.100 0.000 0.963 432 R CA 0.413 56.615 56.100 0.170 0.000 1.083 432 R CB 1.077 31.572 30.300 0.326 0.000 1.200 432 R HN 0.159 nan 8.270 nan 0.000 0.541 433 G N 0.281 109.107 108.800 0.043 0.000 2.142 433 G HA2 -0.299 3.661 3.960 0.000 0.000 0.225 433 G HA3 -0.299 3.661 3.960 0.000 0.000 0.225 433 G C -0.481 174.309 174.900 -0.184 0.000 1.015 433 G CA -0.305 44.749 45.100 -0.075 0.000 0.716 433 G HN 0.254 nan 8.290 nan 0.000 0.508 434 Y N -1.610 118.688 120.300 -0.002 0.000 2.496 434 Y HA 0.717 5.267 4.550 0.000 0.000 0.331 434 Y C 0.466 176.420 175.900 0.090 0.000 1.140 434 Y CA -0.712 57.402 58.100 0.024 0.000 1.166 434 Y CB 2.322 40.763 38.460 -0.031 0.000 1.249 434 Y HN 0.334 nan 8.280 nan 0.000 0.479 435 V N 3.476 123.575 119.914 0.309 0.000 2.841 435 V HA 0.430 4.550 4.120 0.000 0.000 0.310 435 V C -1.434 174.772 176.094 0.188 0.000 1.090 435 V CA -1.085 61.349 62.300 0.223 0.000 0.930 435 V CB 1.529 33.376 31.823 0.039 0.000 1.014 435 V HN 0.595 nan 8.190 nan 0.000 0.425 436 F N 6.342 126.245 119.950 -0.079 0.000 2.495 436 F HA 0.477 5.005 4.527 0.000 0.000 0.365 436 F C 0.789 176.423 175.800 -0.277 0.000 1.090 436 F CA 0.740 58.446 58.000 -0.491 0.000 1.235 436 F CB 1.575 40.317 39.000 -0.431 0.000 1.119 436 F HN 0.391 nan 8.300 nan 0.000 0.562 437 V N 2.471 121.767 119.914 -1.029 0.000 3.398 437 V HA 0.739 4.859 4.120 0.000 0.000 0.298 437 V C 0.517 176.141 176.094 -0.782 0.000 1.496 437 V CA 0.310 62.203 62.300 -0.678 0.000 1.044 437 V CB -0.315 31.344 31.823 -0.274 0.000 0.880 437 V HN 1.296 nan 8.190 nan 0.000 0.443 438 G N -0.620 107.292 108.800 -1.481 0.000 2.369 438 G HA2 0.295 4.255 3.960 0.000 0.000 0.293 438 G HA3 0.295 4.255 3.960 0.000 0.000 0.293 438 G C -1.832 172.806 174.900 -0.436 0.000 1.301 438 G CA -0.698 43.926 45.100 -0.794 0.000 0.913 438 G HN 0.113 nan 8.290 nan 0.000 0.540 439 Y N -0.297 120.035 120.300 0.053 0.000 2.457 439 Y HA 0.723 5.273 4.550 0.000 0.000 0.333 439 Y C 0.374 176.359 175.900 0.142 0.000 1.119 439 Y CA -0.226 57.976 58.100 0.171 0.000 1.143 439 Y CB 2.227 40.804 38.460 0.194 0.000 1.230 439 Y HN 0.801 nan 8.280 nan 0.000 0.469 440 H N 0.371 119.577 119.070 0.226 0.000 3.013 440 H HA 0.531 5.087 4.556 0.000 0.000 0.326 440 H C -0.482 174.901 175.328 0.092 0.000 0.973 440 H CA -0.660 55.432 56.048 0.074 0.000 1.369 440 H CB 0.826 30.609 29.762 0.035 0.000 1.598 440 H HN 0.840 nan 8.280 nan 0.000 0.518 441 G N 3.042 111.671 108.800 -0.285 0.000 2.356 441 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 441 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 441 G C -0.695 174.015 174.900 -0.316 0.000 1.145 441 G CA -0.035 44.959 45.100 -0.177 0.000 0.850 441 G HN 0.677 nan 8.290 nan 0.000 0.487 442 T N 0.156 114.617 114.554 -0.156 0.000 2.693 442 T HA 0.532 4.882 4.350 0.000 0.000 0.304 442 T C -0.972 173.700 174.700 -0.046 0.000 1.471 442 T CA -0.688 61.358 62.100 -0.091 0.000 0.993 442 T CB 0.490 69.288 68.868 -0.116 0.000 1.554 442 T HN 0.723 nan 8.240 nan 0.000 0.496 443 F N 1.516 121.446 119.950 -0.034 0.000 2.378 443 F HA 0.577 5.104 4.527 0.000 0.000 0.319 443 F C 1.595 177.362 175.800 -0.054 0.000 1.155 443 F CA -1.048 56.931 58.000 -0.036 0.000 1.157 443 F CB -0.224 38.770 39.000 -0.011 0.000 1.252 443 F HN 0.509 nan 8.300 nan 0.000 0.550 444 L N -0.093 121.191 121.223 0.103 0.000 1.978 444 L HA -0.237 4.103 4.340 0.000 0.000 0.218 444 L C 2.353 179.175 176.870 -0.080 0.000 1.075 444 L CA 1.999 56.846 54.840 0.012 0.000 0.767 444 L CB -0.699 41.447 42.059 0.144 0.000 0.890 444 L HN 0.697 nan 8.230 nan 0.000 0.434 445 E N 0.052 120.283 120.200 0.053 0.000 2.110 445 E HA -0.182 4.168 4.350 0.000 0.000 0.193 445 E C 2.201 178.673 176.600 -0.214 0.000 0.988 445 E CA 1.304 57.721 56.400 0.028 0.000 0.804 445 E CB -0.344 29.497 29.700 0.236 0.000 0.745 445 E HN 0.484 nan 8.360 nan 0.000 0.458 446 A N 0.875 123.259 122.820 -0.727 0.000 1.933 446 A HA -0.086 4.234 4.320 0.000 0.000 0.218 446 A C 2.353 179.702 177.584 -0.392 0.000 1.175 446 A CA 1.794 53.413 52.037 -0.697 0.000 0.628 446 A CB -0.782 17.479 19.000 -1.232 0.000 0.814 446 A HN 0.293 nan 8.150 nan 0.000 0.444 447 A N -0.678 121.843 122.820 -0.499 0.000 1.902 447 A HA -0.182 4.138 4.320 0.000 0.000 0.217 447 A C 2.160 179.495 177.584 -0.415 0.000 1.181 447 A CA 2.114 53.756 52.037 -0.659 0.000 0.623 447 A CB -0.546 17.617 19.000 -1.394 0.000 0.818 447 A HN 0.567 nan 8.150 nan 0.000 0.443 448 Q N 0.420 120.133 119.800 -0.145 0.000 2.096 448 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 448 Q C 2.211 178.374 176.000 0.271 0.000 0.982 448 Q CA 2.580 58.580 55.803 0.329 0.000 0.850 448 Q CB -0.631 28.270 28.738 0.271 0.000 0.901 448 Q HN 0.565 nan 8.270 nan 0.000 0.422 449 S N -0.880 114.867 115.700 0.078 0.000 2.355 449 S HA -0.083 4.387 4.470 0.000 0.000 0.222 449 S C 1.920 176.541 174.600 0.035 0.000 1.031 449 S CA 1.288 59.524 58.200 0.061 0.000 0.993 449 S CB -0.378 62.825 63.200 0.005 0.000 0.859 449 S HN 0.508 nan 8.310 nan 0.000 0.453 450 I N 1.035 121.586 120.570 -0.032 0.000 2.315 450 I HA -0.091 4.079 4.170 0.000 0.000 0.248 450 I C 2.193 178.260 176.117 -0.083 0.000 1.117 450 I CA 0.926 62.181 61.300 -0.076 0.000 1.404 450 I CB -0.199 37.746 38.000 -0.091 0.000 1.071 450 I HN 0.222 nan 8.210 nan 0.000 0.419 451 V N -0.450 119.414 119.914 -0.082 0.000 2.788 451 V HA -0.136 3.984 4.120 0.000 0.000 0.251 451 V C 1.508 177.357 176.094 -0.408 0.000 1.068 451 V CA 1.560 63.708 62.300 -0.254 0.000 1.090 451 V CB -0.361 31.279 31.823 -0.304 0.000 0.710 451 V HN 0.302 nan 8.190 nan 0.000 0.467 452 F N -0.354 119.628 119.950 0.054 0.000 2.682 452 F HA 0.430 4.957 4.527 0.000 0.000 0.308 452 F C 1.843 177.659 175.800 0.026 0.000 1.093 452 F CA 0.647 58.675 58.000 0.046 0.000 1.244 452 F CB 0.679 39.712 39.000 0.056 0.000 1.052 452 F HN 0.152 nan 8.300 nan 0.000 0.573 453 G N -0.762 108.117 108.800 0.132 0.000 2.989 453 G HA2 0.447 4.407 3.960 0.000 0.000 0.221 453 G HA3 0.447 4.407 3.960 0.000 0.000 0.221 453 G C 0.558 175.467 174.900 0.015 0.000 1.050 453 G CA 0.208 45.352 45.100 0.074 0.000 0.913 453 G HN 0.483 nan 8.290 nan 0.000 0.587 454 G N -0.593 108.195 108.800 -0.020 0.000 2.712 454 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 454 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 454 G C -0.299 174.534 174.900 -0.112 0.000 1.321 454 G CA -0.496 44.563 45.100 -0.069 0.000 0.813 454 G HN 0.859 nan 8.290 nan 0.000 0.599 455 V N 2.101 121.898 119.914 -0.194 0.000 2.529 455 V HA 0.359 4.479 4.120 0.000 0.000 0.292 455 V C 1.134 177.142 176.094 -0.142 0.000 1.028 455 V CA 0.662 62.791 62.300 -0.285 0.000 1.074 455 V CB 0.531 31.998 31.823 -0.593 0.000 0.958 455 V HN 0.740 nan 8.190 nan 0.000 0.481 456 R N 3.375 123.806 120.500 -0.114 0.000 2.686 456 R HA 0.717 5.057 4.340 0.000 0.000 0.286 456 R C -0.305 175.794 176.300 -0.334 0.000 0.969 456 R CA -0.643 55.371 56.100 -0.144 0.000 0.898 456 R CB 1.911 32.140 30.300 -0.119 0.000 1.183 456 R HN 0.781 nan 8.270 nan 0.000 0.456 457 A N 3.486 125.969 122.820 -0.562 0.000 2.488 457 A HA 0.316 4.636 4.320 0.000 0.000 0.249 457 A C -0.012 177.075 177.584 -0.829 0.000 1.083 457 A CA 0.004 51.240 52.037 -1.336 0.000 0.768 457 A CB 0.162 18.480 19.000 -1.137 0.000 1.017 457 A HN 0.787 nan 8.150 nan 0.000 0.496 458 R N 1.433 121.439 120.500 -0.824 0.000 2.795 458 R HA 0.600 4.940 4.340 0.000 0.000 0.268 458 R C -0.466 175.744 176.300 -0.151 0.000 1.041 458 R CA -0.295 55.613 56.100 -0.320 0.000 0.927 458 R CB 0.479 30.700 30.300 -0.132 0.000 1.235 458 R HN 0.600 nan 8.270 nan 0.000 0.463 459 S N -0.119 115.557 115.700 -0.040 0.000 2.579 459 S HA 0.172 4.642 4.470 0.000 0.000 0.275 459 S C -0.635 174.035 174.600 0.117 0.000 1.345 459 S CA -0.151 58.074 58.200 0.042 0.000 1.031 459 S CB 0.222 63.440 63.200 0.029 0.000 0.892 459 S HN 0.513 nan 8.310 nan 0.000 0.529 460 Q N 1.882 121.772 119.800 0.151 0.000 2.352 460 Q HA 0.283 4.623 4.340 0.000 0.000 0.270 460 Q C -1.982 174.094 176.000 0.126 0.000 1.006 460 Q CA -1.029 54.870 55.803 0.160 0.000 0.880 460 Q CB 0.878 29.763 28.738 0.245 0.000 1.392 460 Q HN 0.654 nan 8.270 nan 0.000 0.401 461 D N 4.097 124.549 120.400 0.086 0.000 2.416 461 D HA 0.388 5.028 4.640 0.000 0.000 0.240 461 D C -0.299 176.041 176.300 0.067 0.000 1.250 461 D CA 0.003 54.043 54.000 0.067 0.000 0.967 461 D CB -0.009 40.818 40.800 0.044 0.000 1.059 461 D HN 0.488 nan 8.370 nan 0.000 0.512 462 L N -1.479 119.803 121.223 0.099 0.000 3.079 462 L HA 0.450 4.790 4.340 0.000 0.000 0.278 462 L C -0.704 176.262 176.870 0.159 0.000 1.026 462 L CA -1.213 53.698 54.840 0.118 0.000 0.963 462 L CB 0.343 42.481 42.059 0.132 0.000 1.526 462 L HN -0.099 nan 8.230 nan 0.000 0.397 463 D N 0.825 121.349 120.400 0.207 0.000 2.434 463 D HA 0.345 4.985 4.640 0.000 0.000 0.252 463 D C 1.274 177.700 176.300 0.210 0.000 1.185 463 D CA 0.955 55.086 54.000 0.218 0.000 0.886 463 D CB 1.958 42.943 40.800 0.308 0.000 1.148 463 D HN 0.887 nan 8.370 nan 0.000 0.483 464 A N 4.568 127.466 122.820 0.130 0.000 2.042 464 A HA -0.225 4.095 4.320 0.000 0.000 0.222 464 A C 2.218 179.842 177.584 0.067 0.000 1.167 464 A CA 1.673 53.776 52.037 0.110 0.000 0.649 464 A CB -0.790 18.254 19.000 0.072 0.000 0.809 464 A HN 0.819 nan 8.150 nan 0.000 0.457 465 I N -5.649 114.903 120.570 -0.029 0.000 2.830 465 I HA -0.076 4.094 4.170 0.000 0.000 0.263 465 I C 1.514 177.421 176.117 -0.350 0.000 1.230 465 I CA 0.754 61.912 61.300 -0.237 0.000 1.480 465 I CB -0.319 37.434 38.000 -0.411 0.000 1.095 465 I HN 0.399 nan 8.210 nan 0.000 0.455 466 W N 3.172 124.504 121.300 0.054 0.000 3.102 466 W HA 0.289 4.949 4.660 0.000 0.000 0.401 466 W C 0.793 177.367 176.519 0.091 0.000 1.070 466 W CA -0.920 56.459 57.345 0.057 0.000 1.921 466 W CB 0.165 29.684 29.460 0.099 0.000 1.118 466 W HN 0.034 nan 8.180 nan 0.000 0.647 467 R N 0.820 121.466 120.500 0.243 0.000 2.539 467 R HA 0.750 5.090 4.340 0.000 0.000 0.275 467 R C 0.410 176.669 176.300 -0.068 0.000 1.077 467 R CA 0.451 56.713 56.100 0.270 0.000 1.097 467 R CB 0.798 31.340 30.300 0.403 0.000 1.018 467 R HN 0.030 nan 8.270 nan 0.000 0.483 468 G N 1.337 109.892 108.800 -0.409 0.000 2.343 468 G HA2 0.153 4.113 3.960 0.000 0.000 0.289 468 G HA3 0.153 4.113 3.960 0.000 0.000 0.289 468 G C -2.027 172.119 174.900 -1.257 0.000 1.295 468 G CA -0.921 43.346 45.100 -1.389 0.000 0.869 468 G HN 0.475 nan 8.290 nan 0.000 0.522 469 F N 1.041 120.211 119.950 -1.300 0.000 2.411 469 F HA 0.754 5.281 4.527 0.000 0.000 0.350 469 F C -0.608 174.930 175.800 -0.436 0.000 1.114 469 F CA -1.126 56.457 58.000 -0.694 0.000 1.135 469 F CB 0.828 39.520 39.000 -0.514 0.000 1.120 469 F HN 0.355 nan 8.300 nan 0.000 0.495 470 Y N 7.086 126.986 120.300 -0.666 0.000 2.328 470 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 470 Y C 0.332 175.986 175.900 -0.409 0.000 1.008 470 Y CA -0.625 57.214 58.100 -0.435 0.000 1.129 470 Y CB 1.006 39.252 38.460 -0.356 0.000 1.185 470 Y HN 0.505 nan 8.280 nan 0.000 0.476 471 I N -0.113 120.386 120.570 -0.118 0.000 3.191 471 I HA 1.046 5.216 4.170 0.000 0.000 0.313 471 I C -1.499 174.626 176.117 0.013 0.000 1.193 471 I CA -1.419 59.861 61.300 -0.033 0.000 0.968 471 I CB 2.453 40.445 38.000 -0.013 0.000 1.262 471 I HN 0.525 nan 8.210 nan 0.000 0.456 472 A N 1.258 124.122 122.820 0.073 0.000 2.427 472 A HA 0.673 4.993 4.320 0.000 0.000 0.298 472 A C 0.472 178.157 177.584 0.168 0.000 1.036 472 A CA -0.084 52.016 52.037 0.105 0.000 0.701 472 A CB 1.342 20.403 19.000 0.102 0.000 1.250 472 A HN 1.116 nan 8.150 nan 0.000 0.412 473 G N 0.551 109.434 108.800 0.138 0.000 2.442 473 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 473 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 473 G C 0.397 175.476 174.900 0.298 0.000 1.141 473 G CA 1.244 46.447 45.100 0.170 0.000 0.763 473 G HN 0.733 nan 8.290 nan 0.000 0.554 474 D N 0.475 120.999 120.400 0.206 0.000 2.316 474 D HA 0.223 4.863 4.640 0.000 0.000 0.245 474 D C -0.959 175.399 176.300 0.097 0.000 1.171 474 D CA -2.528 51.561 54.000 0.149 0.000 0.856 474 D CB 1.839 42.689 40.800 0.084 0.000 1.090 474 D HN 0.037 nan 8.370 nan 0.000 0.476 475 P HA -0.151 nan 4.420 nan 0.000 0.219 475 P C 1.004 178.220 177.300 -0.139 0.000 1.146 475 P CA 0.747 63.603 63.100 -0.406 0.000 0.808 475 P CB 0.217 31.352 31.700 -0.942 0.000 0.779 476 A N 0.010 122.772 122.820 -0.097 0.000 1.940 476 A HA -0.172 4.148 4.320 0.000 0.000 0.219 476 A C 2.198 179.793 177.584 0.019 0.000 1.176 476 A CA 1.492 53.490 52.037 -0.064 0.000 0.631 476 A CB -1.512 17.443 19.000 -0.075 0.000 0.814 476 A HN 0.197 nan 8.150 nan 0.000 0.446 477 L N -0.511 120.728 121.223 0.026 0.000 2.072 477 L HA 0.082 4.422 4.340 0.000 0.000 0.205 477 L C 2.606 179.549 176.870 0.121 0.000 1.079 477 L CA 2.101 56.959 54.840 0.030 0.000 0.752 477 L CB -0.773 41.291 42.059 0.008 0.000 0.906 477 L HN 0.296 nan 8.230 nan 0.000 0.436 478 A N -1.649 121.258 122.820 0.145 0.000 2.015 478 A HA -0.254 4.066 4.320 0.000 0.000 0.219 478 A C 2.274 179.956 177.584 0.164 0.000 1.163 478 A CA 1.445 53.595 52.037 0.188 0.000 0.646 478 A CB -1.151 17.942 19.000 0.154 0.000 0.806 478 A HN 0.629 nan 8.150 nan 0.000 0.448 479 Y N 0.806 121.093 120.300 -0.021 0.000 2.193 479 Y HA -0.180 4.370 4.550 0.000 0.000 0.285 479 Y C 2.401 178.249 175.900 -0.087 0.000 1.166 479 Y CA 1.471 59.539 58.100 -0.053 0.000 1.181 479 Y CB -0.460 37.953 38.460 -0.079 0.000 0.976 479 Y HN 0.300 nan 8.280 nan 0.000 0.520 480 G N -1.651 107.100 108.800 -0.082 0.000 2.470 480 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 480 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 480 G C 0.830 175.441 174.900 -0.481 0.000 1.121 480 G CA 1.004 45.906 45.100 -0.331 0.000 0.766 480 G HN 0.563 nan 8.290 nan 0.000 0.553 481 Y N -0.024 120.191 120.300 -0.142 0.000 2.458 481 Y HA 0.505 5.055 4.550 0.000 0.000 0.256 481 Y C 1.925 177.735 175.900 -0.150 0.000 1.159 481 Y CA -0.425 57.589 58.100 -0.144 0.000 1.261 481 Y CB 0.379 38.731 38.460 -0.180 0.000 1.119 481 Y HN 0.158 nan 8.280 nan 0.000 0.524 482 A N 2.019 124.780 122.820 -0.098 0.000 3.037 482 A HA 0.418 4.738 4.320 0.000 0.000 0.272 482 A C 0.118 177.626 177.584 -0.128 0.000 1.723 482 A CA 0.002 51.960 52.037 -0.131 0.000 1.413 482 A CB -1.240 17.630 19.000 -0.216 0.000 1.112 482 A HN 0.545 nan 8.150 nan 0.000 0.606 483 Q N -0.568 119.221 119.800 -0.018 0.000 2.776 483 Q HA 0.306 4.646 4.340 0.000 0.000 0.289 483 Q C -1.885 174.154 176.000 0.065 0.000 0.912 483 Q CA -1.088 54.713 55.803 -0.003 0.000 0.789 483 Q CB 0.414 29.109 28.738 -0.073 0.000 1.498 483 Q HN 0.164 nan 8.270 nan 0.000 0.408 484 D N 1.177 121.594 120.400 0.027 0.000 2.423 484 D HA 0.031 4.671 4.640 0.000 0.000 0.238 484 D C 0.352 176.607 176.300 -0.076 0.000 1.142 484 D CA 0.186 54.153 54.000 -0.056 0.000 0.884 484 D CB 0.892 41.649 40.800 -0.071 0.000 1.199 484 D HN 0.451 nan 8.370 nan 0.000 0.438 485 Q N 0.547 120.265 119.800 -0.137 0.000 2.317 485 Q HA 0.103 4.443 4.340 0.000 0.000 0.220 485 Q C -0.278 175.665 176.000 -0.095 0.000 0.873 485 Q CA 0.420 56.169 55.803 -0.091 0.000 0.936 485 Q CB 1.007 29.701 28.738 -0.073 0.000 1.105 485 Q HN 0.448 nan 8.270 nan 0.000 0.520 486 E N 1.307 121.431 120.200 -0.126 0.000 2.272 486 E HA 0.383 4.733 4.350 0.000 0.000 0.269 486 E C -2.442 174.108 176.600 -0.082 0.000 0.877 486 E CA -2.025 54.317 56.400 -0.096 0.000 0.755 486 E CB 2.357 31.994 29.700 -0.106 0.000 1.192 486 E HN -0.067 nan 8.360 nan 0.000 0.422 487 P HA 0.082 nan 4.420 nan 0.000 0.272 487 P C -0.191 177.087 177.300 -0.037 0.000 1.240 487 P CA -0.255 62.820 63.100 -0.040 0.000 0.791 487 P CB 0.929 32.611 31.700 -0.030 0.000 0.978 488 D N 0.102 120.487 120.400 -0.025 0.000 2.314 488 D HA 0.073 4.713 4.640 0.000 0.000 0.252 488 D C 1.500 177.791 176.300 -0.016 0.000 1.295 488 D CA -0.134 53.855 54.000 -0.018 0.000 0.995 488 D CB 0.033 40.828 40.800 -0.008 0.000 1.125 488 D HN 0.352 nan 8.370 nan 0.000 0.537 489 A N -0.112 122.702 122.820 -0.010 0.000 2.119 489 A HA -0.128 4.192 4.320 0.000 0.000 0.217 489 A C 1.397 178.977 177.584 -0.006 0.000 1.153 489 A CA 0.811 52.843 52.037 -0.008 0.000 0.692 489 A CB -0.304 18.693 19.000 -0.005 0.000 0.799 489 A HN 0.500 nan 8.150 nan 0.000 0.458 490 R N -0.963 119.534 120.500 -0.005 0.000 2.515 490 R HA 0.372 4.712 4.340 0.000 0.000 0.294 490 R C 0.828 177.125 176.300 -0.005 0.000 1.021 490 R CA 0.277 56.375 56.100 -0.003 0.000 1.081 490 R CB -0.679 29.621 30.300 -0.000 0.000 1.263 490 R HN 0.471 nan 8.270 nan 0.000 0.557 491 G N 2.034 110.828 108.800 -0.009 0.000 2.323 491 G HA2 -0.332 3.628 3.960 0.000 0.000 0.292 491 G HA3 -0.332 3.628 3.960 0.000 0.000 0.292 491 G C -0.326 174.567 174.900 -0.011 0.000 1.040 491 G CA 0.194 45.287 45.100 -0.011 0.000 0.942 491 G HN 0.421 nan 8.290 nan 0.000 0.506 492 R N -0.942 119.552 120.500 -0.011 0.000 2.803 492 R HA 0.637 4.977 4.340 0.000 0.000 0.276 492 R C -0.232 176.059 176.300 -0.014 0.000 0.978 492 R CA -1.121 54.974 56.100 -0.009 0.000 0.939 492 R CB 1.457 31.755 30.300 -0.002 0.000 1.179 492 R HN 0.110 nan 8.270 nan 0.000 0.472 493 I N 3.052 123.614 120.570 -0.014 0.000 2.330 493 I HA 0.323 4.493 4.170 0.000 0.000 0.289 493 I C 0.380 176.492 176.117 -0.009 0.000 1.001 493 I CA -0.620 60.669 61.300 -0.019 0.000 1.193 493 I CB 1.314 39.298 38.000 -0.027 0.000 1.345 493 I HN 0.420 nan 8.210 nan 0.000 0.461 494 R N 4.913 125.413 120.500 -0.000 0.000 2.441 494 R HA 0.204 4.544 4.340 0.000 0.000 0.284 494 R C 0.360 176.668 176.300 0.013 0.000 1.070 494 R CA -0.664 55.447 56.100 0.017 0.000 1.047 494 R CB 0.680 31.003 30.300 0.038 0.000 1.016 494 R HN 0.595 nan 8.270 nan 0.000 0.477 495 N N 0.907 119.614 118.700 0.011 0.000 2.453 495 N HA 0.036 4.776 4.740 0.000 0.000 0.253 495 N C 0.096 175.615 175.510 0.015 0.000 1.252 495 N CA -0.081 52.963 53.050 -0.011 0.000 0.917 495 N CB 0.752 39.237 38.487 -0.004 0.000 1.117 495 N HN 0.616 nan 8.380 nan 0.000 0.442 496 G N -0.844 107.944 108.800 -0.021 0.000 3.099 496 G HA2 0.711 4.671 3.960 0.000 0.000 0.151 496 G HA3 0.711 4.671 3.960 0.000 0.000 0.151 496 G C -1.344 173.556 174.900 -0.001 0.000 1.265 496 G CA -0.218 44.885 45.100 0.006 0.000 0.981 496 G HN 0.899 nan 8.290 nan 0.000 0.601 497 A N -1.065 121.735 122.820 -0.033 0.000 2.547 497 A HA 0.619 4.939 4.320 0.000 0.000 0.297 497 A C -1.280 176.308 177.584 0.006 0.000 1.056 497 A CA -0.590 51.459 52.037 0.019 0.000 0.688 497 A CB 1.357 20.398 19.000 0.068 0.000 1.282 497 A HN 1.248 nan 8.150 nan 0.000 0.400 498 L N 0.330 121.614 121.223 0.100 0.000 2.309 498 L HA 0.892 5.232 4.340 0.000 0.000 0.282 498 L C -0.712 176.309 176.870 0.252 0.000 1.036 498 L CA -0.701 54.237 54.840 0.164 0.000 0.806 498 L CB 0.233 42.411 42.059 0.199 0.000 1.220 498 L HN 0.376 nan 8.230 nan 0.000 0.429 499 L N 2.551 123.942 121.223 0.281 0.000 2.334 499 L HA 0.614 4.954 4.340 0.000 0.000 0.273 499 L C 0.319 177.381 176.870 0.320 0.000 1.013 499 L CA -0.544 54.454 54.840 0.263 0.000 0.816 499 L CB 1.598 43.773 42.059 0.194 0.000 1.278 499 L HN 0.621 nan 8.230 nan 0.000 0.431 500 R N 0.933 121.595 120.500 0.270 0.000 2.297 500 R HA 0.605 4.945 4.340 0.000 0.000 0.308 500 R C -1.047 175.389 176.300 0.227 0.000 1.029 500 R CA -0.638 55.606 56.100 0.241 0.000 0.929 500 R CB 1.306 31.787 30.300 0.302 0.000 1.046 500 R HN 0.298 nan 8.270 nan 0.000 0.461 501 V N 4.594 124.529 119.914 0.036 0.000 2.398 501 V HA 0.330 4.450 4.120 0.000 0.000 0.286 501 V C -0.870 175.119 176.094 -0.176 0.000 1.026 501 V CA -0.691 61.612 62.300 0.005 0.000 0.868 501 V CB 0.836 32.672 31.823 0.023 0.000 0.982 501 V HN 0.586 nan 8.190 nan 0.000 0.443 502 Y N 3.248 123.561 120.300 0.022 0.000 2.468 502 Y HA 0.752 5.302 4.550 0.000 0.000 0.342 502 Y C 0.143 176.089 175.900 0.078 0.000 1.021 502 Y CA -0.918 57.209 58.100 0.046 0.000 1.079 502 Y CB 2.278 40.733 38.460 -0.007 0.000 1.226 502 Y HN 0.540 nan 8.280 nan 0.000 0.460 503 V N -0.355 119.732 119.914 0.287 0.000 3.001 503 V HA 0.754 4.874 4.120 0.000 0.000 0.314 503 V C -3.053 173.185 176.094 0.241 0.000 1.099 503 V CA -3.482 58.980 62.300 0.270 0.000 0.989 503 V CB 2.043 33.993 31.823 0.212 0.000 1.040 503 V HN 0.461 nan 8.190 nan 0.000 0.434 504 P HA 0.314 nan 4.420 nan 0.000 0.268 504 P C 0.497 177.719 177.300 -0.130 0.000 1.204 504 P CA -0.016 62.887 63.100 -0.329 0.000 0.768 504 P CB 0.441 31.964 31.700 -0.294 0.000 0.842 505 R N 1.733 122.142 120.500 -0.152 0.000 2.159 505 R HA -0.126 4.214 4.340 0.000 0.000 0.237 505 R C 1.936 178.207 176.300 -0.049 0.000 1.131 505 R CA 1.872 57.924 56.100 -0.080 0.000 0.982 505 R CB -0.712 29.544 30.300 -0.073 0.000 0.868 505 R HN 0.595 nan 8.270 nan 0.000 0.453 506 S N 0.282 115.943 115.700 -0.064 0.000 2.500 506 S HA -0.122 4.348 4.470 0.000 0.000 0.239 506 S C 1.857 176.467 174.600 0.016 0.000 0.989 506 S CA 1.300 59.482 58.200 -0.030 0.000 0.951 506 S CB -0.109 63.064 63.200 -0.046 0.000 0.759 506 S HN 0.372 nan 8.310 nan 0.000 0.523 507 S N 0.935 116.668 115.700 0.055 0.000 2.517 507 S HA 0.274 4.744 4.470 0.000 0.000 0.214 507 S C 1.626 176.390 174.600 0.273 0.000 0.991 507 S CA -0.170 58.117 58.200 0.146 0.000 0.906 507 S CB -0.670 62.650 63.200 0.199 0.000 0.789 507 S HN 0.474 nan 8.310 nan 0.000 0.513 508 L N 1.448 122.769 121.223 0.164 0.000 2.081 508 L HA -0.034 4.306 4.340 0.000 0.000 0.212 508 L C -0.756 176.208 176.870 0.158 0.000 1.080 508 L CA 1.381 56.298 54.840 0.128 0.000 0.754 508 L CB -1.733 40.299 42.059 -0.045 0.000 0.893 508 L HN 0.276 nan 8.230 nan 0.000 0.433 509 P HA -0.145 nan 4.420 nan 0.000 0.222 509 P C 1.248 178.508 177.300 -0.067 0.000 1.142 509 P CA 1.550 64.649 63.100 -0.002 0.000 0.788 509 P CB -0.150 31.562 31.700 0.021 0.000 0.767 510 G N -2.580 106.232 108.800 0.021 0.000 3.042 510 G HA2 0.036 3.996 3.960 0.000 0.000 0.212 510 G HA3 0.036 3.996 3.960 0.000 0.000 0.212 510 G C -0.059 174.709 174.900 -0.219 0.000 1.166 510 G CA -0.139 44.945 45.100 -0.026 0.000 0.767 510 G HN 0.131 nan 8.290 nan 0.000 0.546 511 F N 0.635 120.359 119.950 -0.376 0.000 2.411 511 F HA 0.602 5.129 4.527 0.000 0.000 0.350 511 F C -0.113 175.323 175.800 -0.608 0.000 1.114 511 F CA -0.776 56.976 58.000 -0.414 0.000 1.135 511 F CB 0.945 39.733 39.000 -0.354 0.000 1.120 511 F HN -0.013 nan 8.300 nan 0.000 0.495 512 Y N 1.540 121.792 120.300 -0.080 0.000 2.634 512 Y HA 0.741 5.291 4.550 0.000 0.000 0.340 512 Y C -0.396 175.493 175.900 -0.018 0.000 1.058 512 Y CA -1.430 56.666 58.100 -0.007 0.000 1.081 512 Y CB 2.069 40.508 38.460 -0.035 0.000 1.295 512 Y HN 0.480 nan 8.280 nan 0.000 0.487 513 R N -0.490 120.151 120.500 0.236 0.000 2.740 513 R HA 0.870 5.210 4.340 0.000 0.000 0.273 513 R C -1.640 174.742 176.300 0.137 0.000 0.998 513 R CA -0.792 55.412 56.100 0.175 0.000 0.900 513 R CB 2.297 32.741 30.300 0.240 0.000 1.223 513 R HN 0.665 nan 8.270 nan 0.000 0.466 514 T N -0.676 113.940 114.554 0.103 0.000 2.821 514 T HA 0.300 4.650 4.350 0.000 0.000 0.306 514 T C -0.119 174.619 174.700 0.062 0.000 1.313 514 T CA -0.619 61.526 62.100 0.076 0.000 1.012 514 T CB 2.002 70.908 68.868 0.063 0.000 1.298 514 T HN 0.562 nan 8.240 nan 0.000 0.502 515 S N 1.088 116.816 115.700 0.047 0.000 2.503 515 S HA 0.328 4.798 4.470 0.000 0.000 0.217 515 S C 0.738 175.350 174.600 0.020 0.000 0.999 515 S CA -0.167 58.054 58.200 0.034 0.000 0.914 515 S CB -0.287 62.930 63.200 0.029 0.000 0.782 515 S HN 0.514 nan 8.310 nan 0.000 0.520 516 L N 2.378 123.614 121.223 0.021 0.000 2.426 516 L HA 0.177 4.517 4.340 0.000 0.000 0.271 516 L C 0.463 177.324 176.870 -0.015 0.000 1.169 516 L CA -0.218 54.626 54.840 0.007 0.000 0.836 516 L CB 0.056 42.128 42.059 0.022 0.000 1.112 516 L HN -0.012 nan 8.230 nan 0.000 0.465 517 T N 3.981 118.508 114.554 -0.045 0.000 2.916 517 T HA 0.270 4.620 4.350 0.000 0.000 0.303 517 T C 0.475 175.082 174.700 -0.154 0.000 1.025 517 T CA -0.322 61.724 62.100 -0.091 0.000 1.142 517 T CB 0.337 69.139 68.868 -0.110 0.000 0.947 517 T HN 0.264 nan 8.240 nan 0.000 0.544 518 L N 1.797 122.893 121.223 -0.213 0.000 2.490 518 L HA 0.487 4.827 4.340 0.000 0.000 0.245 518 L C 1.454 177.854 176.870 -0.783 0.000 1.185 518 L CA -0.900 53.666 54.840 -0.456 0.000 0.813 518 L CB -0.175 41.709 42.059 -0.292 0.000 1.233 518 L HN 0.856 nan 8.230 nan 0.000 0.489 519 A N -0.133 121.650 122.820 -1.728 0.000 2.798 519 A HA -0.058 4.262 4.320 0.000 0.000 0.282 519 A C 0.216 177.207 177.584 -0.987 0.000 1.464 519 A CA 0.966 51.934 52.037 -1.783 0.000 0.844 519 A CB -2.041 16.540 19.000 -0.698 0.000 1.006 519 A HN 0.998 nan 8.150 nan 0.000 0.577 520 A N -1.860 120.544 122.820 -0.694 0.000 2.435 520 A HA 0.824 5.144 4.320 0.000 0.000 0.304 520 A C -1.267 176.413 177.584 0.160 0.000 1.064 520 A CA -1.213 50.734 52.037 -0.149 0.000 0.727 520 A CB 0.952 19.872 19.000 -0.133 0.000 1.284 520 A HN 0.033 nan 8.150 nan 0.000 0.415 521 P HA -0.153 nan 4.420 nan 0.000 0.216 521 P C 0.591 177.981 177.300 0.150 0.000 1.150 521 P CA 1.490 64.707 63.100 0.196 0.000 0.843 521 P CB 0.245 32.013 31.700 0.113 0.000 0.787 522 E N -1.041 119.216 120.200 0.095 0.000 2.515 522 E HA 0.008 4.358 4.350 0.000 0.000 0.201 522 E C 1.622 178.273 176.600 0.085 0.000 1.071 522 E CA 0.910 57.350 56.400 0.066 0.000 0.880 522 E CB -0.678 29.041 29.700 0.032 0.000 0.828 522 E HN 0.256 nan 8.360 nan 0.000 0.540 523 A N -0.060 122.852 122.820 0.154 0.000 2.358 523 A HA 0.524 4.844 4.320 0.000 0.000 0.223 523 A C 2.052 179.815 177.584 0.298 0.000 1.218 523 A CA 0.471 52.622 52.037 0.191 0.000 0.942 523 A CB 0.064 19.150 19.000 0.144 0.000 1.005 523 A HN 0.226 nan 8.150 nan 0.000 0.514 524 A N 0.347 123.364 122.820 0.328 0.000 1.883 524 A HA 0.055 4.376 4.320 0.000 0.000 0.217 524 A C 2.322 179.891 177.584 -0.025 0.000 1.186 524 A CA 2.130 54.229 52.037 0.103 0.000 0.624 524 A CB -1.351 17.661 19.000 0.021 0.000 0.822 524 A HN 0.789 nan 8.150 nan 0.000 0.444 525 G N -0.711 108.092 108.800 0.004 0.000 2.440 525 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 525 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 525 G C 1.485 176.360 174.900 -0.043 0.000 1.154 525 G CA 1.428 46.509 45.100 -0.031 0.000 0.767 525 G HN 0.566 nan 8.290 nan 0.000 0.552 526 E N 0.142 120.337 120.200 -0.008 0.000 2.107 526 E HA -0.045 4.305 4.350 0.000 0.000 0.191 526 E C 2.629 179.195 176.600 -0.056 0.000 0.982 526 E CA 0.710 57.099 56.400 -0.019 0.000 0.809 526 E CB -0.321 29.387 29.700 0.014 0.000 0.756 526 E HN 0.198 nan 8.360 nan 0.000 0.459 527 V N 0.941 120.832 119.914 -0.040 0.000 2.358 527 V HA -0.220 3.901 4.120 0.000 0.000 0.246 527 V C 2.048 178.001 176.094 -0.235 0.000 1.047 527 V CA 2.146 64.386 62.300 -0.100 0.000 1.035 527 V CB -0.506 31.298 31.823 -0.031 0.000 0.658 527 V HN 0.298 nan 8.190 nan 0.000 0.452 528 E N -0.216 119.843 120.200 -0.235 0.000 2.153 528 E HA -0.237 4.113 4.350 0.000 0.000 0.194 528 E C 2.421 178.868 176.600 -0.256 0.000 0.988 528 E CA 1.031 57.258 56.400 -0.288 0.000 0.811 528 E CB -0.170 29.396 29.700 -0.224 0.000 0.746 528 E HN 0.445 nan 8.360 nan 0.000 0.466 529 R N 0.788 121.175 120.500 -0.189 0.000 2.075 529 R HA -0.104 4.236 4.340 0.000 0.000 0.232 529 R C 2.264 178.426 176.300 -0.230 0.000 1.126 529 R CA 0.839 56.842 56.100 -0.161 0.000 0.963 529 R CB -0.078 30.160 30.300 -0.102 0.000 0.858 529 R HN 0.156 nan 8.270 nan 0.000 0.435 530 L N 1.003 122.045 121.223 -0.302 0.000 2.027 530 L HA -0.154 4.186 4.340 0.000 0.000 0.206 530 L C 2.476 178.780 176.870 -0.942 0.000 1.074 530 L CA 1.378 55.911 54.840 -0.511 0.000 0.745 530 L CB -0.449 41.352 42.059 -0.430 0.000 0.898 530 L HN 0.346 nan 8.230 nan 0.000 0.433 531 I N -3.092 117.014 120.570 -0.774 0.000 3.111 531 I HA 0.188 4.358 4.170 0.000 0.000 0.272 531 I C 1.385 177.292 176.117 -0.350 0.000 1.268 531 I CA 0.808 61.701 61.300 -0.679 0.000 1.467 531 I CB -0.464 37.206 38.000 -0.550 0.000 1.087 531 I HN 0.352 nan 8.210 nan 0.000 0.467 532 G N 2.255 110.873 108.800 -0.304 0.000 2.136 532 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 532 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 532 G C 0.092 174.987 174.900 -0.008 0.000 0.989 532 G CA 0.544 45.575 45.100 -0.116 0.000 0.682 532 G HN 1.086 nan 8.290 nan 0.000 0.522 533 H N -3.399 115.599 119.070 -0.119 0.000 2.987 533 H HA 0.676 5.232 4.556 0.000 0.000 0.316 533 H C -3.354 171.904 175.328 -0.117 0.000 1.380 533 H CA -1.588 54.401 56.048 -0.098 0.000 1.160 533 H CB 0.205 29.919 29.762 -0.081 0.000 1.865 533 H HN 0.094 nan 8.280 nan 0.000 0.521 534 P HA 0.094 nan 4.420 nan 0.000 0.271 534 P C 0.085 177.352 177.300 -0.054 0.000 1.218 534 P CA -0.376 62.690 63.100 -0.056 0.000 0.780 534 P CB 0.672 32.364 31.700 -0.014 0.000 0.901 535 L N 3.614 124.719 121.223 -0.197 0.000 2.483 535 L HA 0.150 4.490 4.340 0.000 0.000 0.277 535 L C -1.342 175.466 176.870 -0.104 0.000 1.248 535 L CA -1.284 53.417 54.840 -0.231 0.000 0.825 535 L CB -0.454 41.338 42.059 -0.445 0.000 1.096 535 L HN 0.354 nan 8.230 nan 0.000 0.512 536 P HA 0.183 nan 4.420 nan 0.000 0.277 536 P C -0.761 176.521 177.300 -0.030 0.000 1.271 536 P CA -0.660 62.376 63.100 -0.107 0.000 0.795 536 P CB 0.737 32.422 31.700 -0.024 0.000 1.101 537 L N 0.698 121.870 121.223 -0.085 0.000 2.483 537 L HA 0.060 4.400 4.340 0.000 0.000 0.276 537 L C 1.783 178.663 176.870 0.016 0.000 1.213 537 L CA 0.097 54.908 54.840 -0.048 0.000 0.843 537 L CB -0.098 41.872 42.059 -0.148 0.000 1.107 537 L HN 0.404 nan 8.230 nan 0.000 0.487 538 R N 1.855 122.389 120.500 0.058 0.000 2.151 538 R HA 0.410 4.750 4.340 0.000 0.000 0.121 538 R C 0.256 176.547 176.300 -0.016 0.000 1.786 538 R CA -0.254 55.855 56.100 0.014 0.000 1.534 538 R CB -0.460 29.812 30.300 -0.047 0.000 1.290 538 R HN 0.431 nan 8.270 nan 0.000 0.464 539 L N 3.332 124.546 121.223 -0.016 0.000 2.873 539 L HA 0.162 4.502 4.340 0.000 0.000 0.236 539 L C -0.939 175.907 176.870 -0.039 0.000 1.375 539 L CA -0.098 54.726 54.840 -0.027 0.000 1.239 539 L CB -0.803 41.247 42.059 -0.015 0.000 1.603 539 L HN 0.454 nan 8.230 nan 0.000 0.430 540 D N -1.034 119.308 120.400 -0.096 0.000 2.639 540 D HA 0.741 5.381 4.640 0.000 0.000 0.271 540 D C -0.938 175.151 176.300 -0.351 0.000 1.254 540 D CA -0.640 53.261 54.000 -0.165 0.000 0.810 540 D CB 1.475 42.296 40.800 0.034 0.000 1.351 540 D HN -0.016 nan 8.370 nan 0.000 0.427 541 A N -0.333 122.167 122.820 -0.533 0.000 2.479 541 A HA 0.831 5.151 4.320 0.000 0.000 0.296 541 A C -1.667 175.715 177.584 -0.337 0.000 1.121 541 A CA -0.820 50.850 52.037 -0.612 0.000 0.743 541 A CB 1.473 19.735 19.000 -1.229 0.000 1.323 541 A HN 0.701 nan 8.150 nan 0.000 0.415 542 I N -0.036 120.381 120.570 -0.255 0.000 2.607 542 I HA 0.594 4.764 4.170 0.000 0.000 0.290 542 I C -0.790 175.267 176.117 -0.100 0.000 1.129 542 I CA 0.334 61.568 61.300 -0.109 0.000 1.042 542 I CB 2.372 40.361 38.000 -0.019 0.000 1.242 542 I HN 0.550 nan 8.210 nan 0.000 0.421 543 T N 5.769 120.292 114.554 -0.052 0.000 2.792 543 T HA 0.904 5.254 4.350 0.000 0.000 0.280 543 T C -0.222 174.516 174.700 0.065 0.000 0.990 543 T CA -0.493 61.614 62.100 0.010 0.000 0.960 543 T CB 1.359 70.266 68.868 0.066 0.000 0.939 543 T HN 0.935 nan 8.240 nan 0.000 0.439 544 G N 3.099 111.935 108.800 0.061 0.000 2.559 544 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 544 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 544 G C -3.409 171.527 174.900 0.061 0.000 1.424 544 G CA -1.255 43.880 45.100 0.058 0.000 0.786 544 G HN 0.369 nan 8.290 nan 0.000 0.485 545 P HA 0.148 nan 4.420 nan 0.000 0.267 545 P C 0.358 177.671 177.300 0.022 0.000 1.205 545 P CA 0.145 63.269 63.100 0.040 0.000 0.765 545 P CB 0.289 31.982 31.700 -0.013 0.000 0.828 546 H N 2.182 121.251 119.070 -0.002 0.000 2.546 546 H HA 0.046 4.602 4.556 0.000 0.000 0.277 546 H C 0.112 175.417 175.328 -0.039 0.000 1.004 546 H CA 0.275 56.313 56.048 -0.017 0.000 1.231 546 H CB 0.096 29.870 29.762 0.021 0.000 1.382 546 H HN 0.478 nan 8.280 nan 0.000 0.580 547 E N -0.189 119.686 120.200 -0.542 0.000 2.396 547 E HA 0.096 4.446 4.350 0.000 0.000 0.280 547 E C -1.242 175.207 176.600 -0.253 0.000 1.065 547 E CA -1.230 54.915 56.400 -0.425 0.000 0.831 547 E CB 0.881 30.242 29.700 -0.564 0.000 1.272 547 E HN 0.303 nan 8.360 nan 0.000 0.443 548 E N 0.976 121.080 120.200 -0.160 0.000 2.415 548 E HA 0.328 4.678 4.350 0.000 0.000 0.263 548 E C 0.996 177.547 176.600 -0.083 0.000 0.995 548 E CA 0.782 57.124 56.400 -0.095 0.000 0.915 548 E CB 0.543 30.202 29.700 -0.069 0.000 0.951 548 E HN 1.065 nan 8.360 nan 0.000 0.449 549 G N 2.044 110.815 108.800 -0.049 0.000 2.189 549 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 549 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 549 G C 0.519 175.407 174.900 -0.020 0.000 0.975 549 G CA 0.190 45.273 45.100 -0.028 0.000 0.644 549 G HN 1.046 nan 8.290 nan 0.000 0.537 550 G N -0.934 107.836 108.800 -0.049 0.000 2.511 550 G HA2 0.650 4.611 3.960 0.000 0.000 0.316 550 G HA3 0.650 4.611 3.960 0.000 0.000 0.316 550 G C 0.236 175.201 174.900 0.109 0.000 1.210 550 G CA -0.754 44.344 45.100 -0.003 0.000 0.969 550 G HN 0.499 nan 8.290 nan 0.000 0.492 551 R N -1.154 119.489 120.500 0.238 0.000 2.774 551 R HA 0.263 4.603 4.340 0.000 0.000 0.269 551 R C 0.128 176.567 176.300 0.233 0.000 1.068 551 R CA -0.323 55.893 56.100 0.194 0.000 1.180 551 R CB 0.467 30.851 30.300 0.140 0.000 1.077 551 R HN 0.288 nan 8.270 nan 0.000 0.513 552 L N 1.779 123.092 121.223 0.149 0.000 2.397 552 L HA 0.191 4.531 4.340 0.000 0.000 0.271 552 L C 0.505 177.452 176.870 0.128 0.000 1.148 552 L CA 0.059 54.981 54.840 0.136 0.000 0.825 552 L CB 0.622 42.752 42.059 0.119 0.000 1.117 552 L HN 0.709 nan 8.230 nan 0.000 0.456 553 E N 1.072 121.344 120.200 0.120 0.000 2.288 553 E HA 0.572 4.922 4.350 0.000 0.000 0.268 553 E C -1.427 175.201 176.600 0.046 0.000 0.885 553 E CA -0.860 55.594 56.400 0.089 0.000 0.767 553 E CB 2.072 31.846 29.700 0.123 0.000 1.220 553 E HN 0.365 nan 8.360 nan 0.000 0.427 554 T N 2.717 117.270 114.554 -0.002 0.000 2.807 554 T HA 0.459 4.809 4.350 0.000 0.000 0.279 554 T C -0.149 174.423 174.700 -0.213 0.000 0.993 554 T CA -0.584 61.471 62.100 -0.076 0.000 0.970 554 T CB 0.517 69.363 68.868 -0.036 0.000 0.950 554 T HN 0.379 nan 8.240 nan 0.000 0.441 555 I N 3.855 124.243 120.570 -0.304 0.000 2.330 555 I HA 0.350 4.520 4.170 0.000 0.000 0.289 555 I C -0.325 175.540 176.117 -0.419 0.000 1.001 555 I CA -0.776 60.210 61.300 -0.523 0.000 1.193 555 I CB 1.054 38.722 38.000 -0.553 0.000 1.345 555 I HN 0.340 nan 8.210 nan 0.000 0.461 556 L N 5.872 126.854 121.223 -0.401 0.000 2.276 556 L HA 0.447 4.787 4.340 0.000 0.000 0.286 556 L C 1.060 177.692 176.870 -0.396 0.000 1.061 556 L CA -0.538 54.098 54.840 -0.339 0.000 0.807 556 L CB 0.892 42.847 42.059 -0.173 0.000 1.177 556 L HN 0.675 nan 8.230 nan 0.000 0.429 557 G N 1.677 110.289 108.800 -0.314 0.000 2.414 557 G HA2 -0.067 3.893 3.960 0.000 0.000 0.236 557 G HA3 -0.067 3.893 3.960 0.000 0.000 0.236 557 G C 0.411 175.211 174.900 -0.166 0.000 1.293 557 G CA -0.214 44.741 45.100 -0.241 0.000 0.869 557 G HN 0.859 nan 8.290 nan 0.000 0.556 558 W N 1.783 123.069 121.300 -0.024 0.000 2.318 558 W HA -0.072 4.588 4.660 0.000 0.000 0.313 558 W C -0.091 176.404 176.519 -0.041 0.000 1.221 558 W CA 1.369 58.702 57.345 -0.020 0.000 1.266 558 W CB -0.789 28.669 29.460 -0.004 0.000 1.150 558 W HN 0.505 nan 8.180 nan 0.000 0.496 559 P HA -0.216 nan 4.420 nan 0.000 0.216 559 P C 1.654 178.985 177.300 0.050 0.000 1.150 559 P CA 1.385 64.540 63.100 0.091 0.000 0.837 559 P CB -0.262 31.466 31.700 0.047 0.000 0.786 560 L N -0.622 120.609 121.223 0.013 0.000 2.131 560 L HA 0.091 4.431 4.340 0.000 0.000 0.206 560 L C 2.162 179.031 176.870 -0.002 0.000 1.087 560 L CA 1.673 56.505 54.840 -0.014 0.000 0.767 560 L CB -1.549 40.456 42.059 -0.090 0.000 0.917 560 L HN -0.141 nan 8.230 nan 0.000 0.441 561 A N -0.785 122.030 122.820 -0.009 0.000 1.969 561 A HA -0.169 4.151 4.320 0.000 0.000 0.218 561 A C 2.062 179.615 177.584 -0.051 0.000 1.169 561 A CA 1.545 53.553 52.037 -0.048 0.000 0.635 561 A CB -0.548 18.411 19.000 -0.068 0.000 0.810 561 A HN 0.604 nan 8.150 nan 0.000 0.445 562 E N -0.791 119.427 120.200 0.029 0.000 2.511 562 E HA -0.034 4.316 4.350 0.000 0.000 0.196 562 E C 1.079 177.679 176.600 0.000 0.000 1.066 562 E CA 0.046 56.449 56.400 0.005 0.000 0.871 562 E CB 0.080 29.799 29.700 0.032 0.000 0.863 562 E HN 0.278 nan 8.360 nan 0.000 0.520 563 R N 0.856 121.365 120.500 0.016 0.000 2.393 563 R HA 0.061 4.401 4.340 0.000 0.000 0.244 563 R C 0.783 177.122 176.300 0.064 0.000 0.920 563 R CA 0.233 56.359 56.100 0.044 0.000 1.076 563 R CB 0.110 30.442 30.300 0.054 0.000 1.119 563 R HN 0.160 nan 8.270 nan 0.000 0.524 564 T N -1.838 112.722 114.554 0.010 0.000 2.813 564 T HA 0.364 4.714 4.350 0.000 0.000 0.297 564 T C 0.461 175.115 174.700 -0.077 0.000 1.036 564 T CA -0.427 61.678 62.100 0.007 0.000 1.044 564 T CB 1.642 70.483 68.868 -0.046 0.000 0.993 564 T HN -0.202 nan 8.240 nan 0.000 0.535 565 V N 1.567 121.401 119.914 -0.133 0.000 2.531 565 V HA 0.522 4.642 4.120 0.000 0.000 0.301 565 V C -0.464 175.567 176.094 -0.105 0.000 1.034 565 V CA -0.827 61.288 62.300 -0.308 0.000 0.865 565 V CB 1.807 33.100 31.823 -0.883 0.000 0.995 565 V HN 0.897 nan 8.190 nan 0.000 0.424 566 V N 6.504 126.363 119.914 -0.091 0.000 2.409 566 V HA 0.590 4.710 4.120 0.000 0.000 0.291 566 V C -0.143 175.933 176.094 -0.029 0.000 1.020 566 V CA -0.470 61.836 62.300 0.010 0.000 0.848 566 V CB 1.582 33.392 31.823 -0.020 0.000 0.990 566 V HN 0.809 nan 8.190 nan 0.000 0.430 567 I N 2.734 123.339 120.570 0.058 0.000 2.910 567 I HA 0.785 4.955 4.170 0.000 0.000 0.310 567 I C -2.778 173.288 176.117 -0.086 0.000 1.043 567 I CA -3.002 58.255 61.300 -0.072 0.000 1.053 567 I CB 2.401 40.423 38.000 0.037 0.000 1.242 567 I HN 0.318 nan 8.210 nan 0.000 0.452 568 P HA 0.095 nan 4.420 nan 0.000 0.272 568 P C -0.632 176.655 177.300 -0.023 0.000 1.223 568 P CA -0.098 62.782 63.100 -0.367 0.000 0.784 568 P CB 0.822 31.875 31.700 -1.078 0.000 0.923 569 S N 0.859 116.700 115.700 0.234 0.000 2.687 569 S HA 0.551 5.021 4.470 0.000 0.000 0.283 569 S C 0.978 175.886 174.600 0.513 0.000 1.170 569 S CA -0.126 58.340 58.200 0.442 0.000 1.008 569 S CB 0.499 63.981 63.200 0.470 0.000 1.026 569 S HN 0.374 nan 8.310 nan 0.000 0.541 570 A N 2.545 125.638 122.820 0.456 0.000 2.238 570 A HA 0.383 4.703 4.320 0.000 0.000 0.210 570 A C 0.580 178.302 177.584 0.229 0.000 1.179 570 A CA -0.124 52.118 52.037 0.342 0.000 0.827 570 A CB -0.488 18.625 19.000 0.188 0.000 0.856 570 A HN 0.773 nan 8.150 nan 0.000 0.488 571 I N 2.202 122.904 120.570 0.219 0.000 2.363 571 I HA 0.197 4.367 4.170 0.000 0.000 0.292 571 I C -2.428 173.802 176.117 0.188 0.000 1.075 571 I CA -1.762 59.626 61.300 0.147 0.000 1.333 571 I CB 0.833 38.876 38.000 0.072 0.000 1.415 571 I HN 0.057 nan 8.210 nan 0.000 0.502 572 P HA 0.252 nan 4.420 nan 0.000 0.279 572 P C -0.278 177.171 177.300 0.249 0.000 1.252 572 P CA -0.450 62.763 63.100 0.188 0.000 0.811 572 P CB 0.814 32.601 31.700 0.146 0.000 1.035 573 T N -2.425 112.254 114.554 0.209 0.000 2.881 573 T HA 0.368 4.718 4.350 0.000 0.000 0.278 573 T C -0.431 174.366 174.700 0.162 0.000 0.982 573 T CA -0.612 61.604 62.100 0.194 0.000 0.989 573 T CB 0.573 69.432 68.868 -0.015 0.000 1.058 573 T HN 0.229 nan 8.240 nan 0.000 0.529 574 D N 1.670 122.166 120.400 0.160 0.000 2.441 574 D HA 0.323 4.964 4.640 0.000 0.000 0.231 574 D C -1.320 175.020 176.300 0.067 0.000 1.073 574 D CA -2.556 51.514 54.000 0.115 0.000 0.850 574 D CB 1.672 42.551 40.800 0.131 0.000 1.062 574 D HN 0.199 nan 8.370 nan 0.000 0.524 575 P HA -0.159 nan 4.420 nan 0.000 0.216 575 P C 0.618 177.937 177.300 0.033 0.000 1.153 575 P CA 1.006 64.131 63.100 0.041 0.000 0.858 575 P CB 0.210 31.937 31.700 0.045 0.000 0.789 576 R N -1.281 119.240 120.500 0.036 0.000 2.426 576 R HA 0.248 4.588 4.340 0.000 0.000 0.263 576 R C 0.428 176.746 176.300 0.029 0.000 0.961 576 R CA -0.089 56.028 56.100 0.028 0.000 1.086 576 R CB -0.610 29.706 30.300 0.026 0.000 1.186 576 R HN 0.030 nan 8.270 nan 0.000 0.537 577 N N 0.810 119.532 118.700 0.038 0.000 2.622 577 N HA 0.068 4.808 4.740 0.000 0.000 0.293 577 N C -1.135 174.401 175.510 0.043 0.000 1.788 577 N CA -0.222 52.852 53.050 0.041 0.000 0.860 577 N CB 0.974 39.493 38.487 0.054 0.000 1.388 577 N HN -0.091 nan 8.380 nan 0.000 0.496 578 V N 0.268 120.192 119.914 0.018 0.000 2.585 578 V HA 0.385 4.505 4.120 0.000 0.000 0.296 578 V C 1.624 177.711 176.094 -0.011 0.000 1.035 578 V CA 1.231 63.526 62.300 -0.009 0.000 1.084 578 V CB 0.728 32.540 31.823 -0.019 0.000 0.953 578 V HN 0.627 nan 8.190 nan 0.000 0.483 579 G N 3.509 112.293 108.800 -0.028 0.000 2.232 579 G HA2 -0.141 3.819 3.960 0.000 0.000 0.226 579 G HA3 -0.141 3.819 3.960 0.000 0.000 0.226 579 G C 0.579 175.486 174.900 0.013 0.000 0.996 579 G CA -0.087 44.998 45.100 -0.026 0.000 0.626 579 G HN 1.332 nan 8.290 nan 0.000 0.509 580 G N -0.152 108.684 108.800 0.059 0.000 2.606 580 G HA2 0.478 4.438 3.960 0.000 0.000 0.252 580 G HA3 0.478 4.438 3.960 0.000 0.000 0.252 580 G C -0.509 174.491 174.900 0.166 0.000 1.206 580 G CA 0.215 45.367 45.100 0.087 0.000 0.861 580 G HN 0.183 nan 8.290 nan 0.000 0.561 581 D N -0.777 119.671 120.400 0.081 0.000 2.283 581 D HA 0.237 4.877 4.640 0.000 0.000 0.248 581 D C 0.382 176.589 176.300 -0.155 0.000 1.072 581 D CA -0.456 53.566 54.000 0.036 0.000 0.929 581 D CB 1.779 42.567 40.800 -0.020 0.000 1.182 581 D HN 0.181 nan 8.370 nan 0.000 0.433 582 L N 2.080 123.028 121.223 -0.459 0.000 2.534 582 L HA 0.074 4.414 4.340 0.000 0.000 0.271 582 L C -0.138 176.496 176.870 -0.393 0.000 1.178 582 L CA -0.054 54.266 54.840 -0.866 0.000 0.907 582 L CB -0.020 41.477 42.059 -0.937 0.000 1.164 582 L HN 0.187 nan 8.230 nan 0.000 0.482 583 D N 7.210 127.421 120.400 -0.314 0.000 2.325 583 D HA 0.243 4.883 4.640 0.000 0.000 0.251 583 D C -1.767 174.441 176.300 -0.154 0.000 1.196 583 D CA -2.023 51.874 54.000 -0.172 0.000 0.866 583 D CB 1.483 42.216 40.800 -0.112 0.000 1.101 583 D HN 0.387 nan 8.370 nan 0.000 0.476 584 P HA -0.226 nan 4.420 nan 0.000 0.218 584 P C 1.268 178.525 177.300 -0.072 0.000 1.154 584 P CA 1.587 64.632 63.100 -0.092 0.000 0.872 584 P CB 0.019 31.680 31.700 -0.064 0.000 0.790 585 S N -0.927 114.738 115.700 -0.059 0.000 2.474 585 S HA -0.107 4.363 4.470 0.000 0.000 0.235 585 S C 1.871 176.447 174.600 -0.039 0.000 0.997 585 S CA 1.250 59.425 58.200 -0.041 0.000 0.949 585 S CB -1.459 61.722 63.200 -0.032 0.000 0.766 585 S HN 0.276 nan 8.310 nan 0.000 0.517 586 S N 0.748 116.415 115.700 -0.055 0.000 2.607 586 S HA 0.270 4.740 4.470 0.000 0.000 0.224 586 S C 0.466 175.047 174.600 -0.032 0.000 0.969 586 S CA -0.467 57.708 58.200 -0.041 0.000 0.927 586 S CB -0.810 62.356 63.200 -0.057 0.000 0.772 586 S HN 0.580 nan 8.310 nan 0.000 0.533 587 I N 3.109 123.653 120.570 -0.043 0.000 2.312 587 I HA 0.327 4.497 4.170 0.000 0.000 0.291 587 I C -2.509 173.602 176.117 -0.010 0.000 1.031 587 I CA -2.593 58.690 61.300 -0.027 0.000 1.293 587 I CB 0.894 38.867 38.000 -0.045 0.000 1.403 587 I HN -0.036 nan 8.210 nan 0.000 0.484 588 P HA 0.019 nan 4.420 nan 0.000 0.263 588 P C 0.101 177.396 177.300 -0.008 0.000 1.195 588 P CA -0.026 63.074 63.100 0.001 0.000 0.762 588 P CB 0.556 32.261 31.700 0.009 0.000 0.799 589 D N 2.728 123.120 120.400 -0.014 0.000 2.158 589 D HA -0.179 4.461 4.640 0.000 0.000 0.197 589 D C 1.370 177.655 176.300 -0.026 0.000 0.995 589 D CA 1.498 55.488 54.000 -0.017 0.000 0.846 589 D CB 0.009 40.800 40.800 -0.016 0.000 0.941 589 D HN 0.478 nan 8.370 nan 0.000 0.456 590 K N 0.267 120.649 120.400 -0.030 0.000 2.211 590 K HA -0.119 4.201 4.320 0.000 0.000 0.203 590 K C 1.999 178.559 176.600 -0.068 0.000 1.050 590 K CA 0.711 56.971 56.287 -0.045 0.000 0.945 590 K CB 0.074 32.547 32.500 -0.046 0.000 0.732 590 K HN 0.214 nan 8.250 nan 0.000 0.451 591 E N 0.937 121.107 120.200 -0.050 0.000 2.122 591 E HA -0.200 4.150 4.350 0.000 0.000 0.190 591 E C 2.078 178.633 176.600 -0.075 0.000 0.977 591 E CA 0.623 56.985 56.400 -0.063 0.000 0.820 591 E CB 0.189 29.898 29.700 0.016 0.000 0.770 591 E HN 0.068 nan 8.360 nan 0.000 0.462 592 Q N 0.564 120.345 119.800 -0.032 0.000 2.170 592 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 592 Q C 1.761 177.734 176.000 -0.044 0.000 0.976 592 Q CA 1.770 57.563 55.803 -0.016 0.000 0.858 592 Q CB -0.343 28.393 28.738 -0.004 0.000 0.907 592 Q HN 0.359 nan 8.270 nan 0.000 0.433 593 A N 0.244 123.026 122.820 -0.063 0.000 2.066 593 A HA 0.004 4.324 4.320 0.000 0.000 0.218 593 A C 1.693 179.218 177.584 -0.099 0.000 1.157 593 A CA 1.145 53.145 52.037 -0.061 0.000 0.670 593 A CB -0.628 18.343 19.000 -0.049 0.000 0.804 593 A HN 0.602 nan 8.150 nan 0.000 0.453 594 I N -4.979 115.467 120.570 -0.207 0.000 3.914 594 I HA 0.331 4.501 4.170 0.000 0.000 0.333 594 I C 0.456 176.311 176.117 -0.437 0.000 1.449 594 I CA 0.224 61.296 61.300 -0.379 0.000 1.135 594 I CB 0.750 38.254 38.000 -0.826 0.000 1.073 594 I HN -0.039 nan 8.210 nan 0.000 0.401 595 S N 1.562 117.099 115.700 -0.272 0.000 2.602 595 S HA 0.520 4.990 4.470 0.000 0.000 0.240 595 S C 1.017 175.684 174.600 0.112 0.000 0.992 595 S CA -0.256 57.779 58.200 -0.274 0.000 0.971 595 S CB 0.193 63.312 63.200 -0.135 0.000 0.855 595 S HN 0.575 nan 8.310 nan 0.000 0.481 596 A N 1.540 124.407 122.820 0.077 0.000 2.483 596 A HA 0.532 4.852 4.320 0.000 0.000 0.238 596 A C 0.028 177.695 177.584 0.139 0.000 1.070 596 A CA 0.066 52.159 52.037 0.094 0.000 0.770 596 A CB 0.118 19.144 19.000 0.043 0.000 1.008 596 A HN 0.499 nan 8.150 nan 0.000 0.497 597 L N 1.959 123.205 121.223 0.038 0.000 2.352 597 L HA 0.461 4.801 4.340 0.000 0.000 0.269 597 L C -1.964 174.779 176.870 -0.211 0.000 1.034 597 L CA -1.994 52.800 54.840 -0.077 0.000 0.806 597 L CB 1.132 43.120 42.059 -0.119 0.000 1.244 597 L HN 0.499 nan 8.230 nan 0.000 0.447 598 P HA 0.151 nan 4.420 nan 0.000 0.274 598 P C -1.435 175.463 177.300 -0.669 0.000 1.231 598 P CA -0.524 62.330 63.100 -0.410 0.000 0.790 598 P CB 0.433 31.912 31.700 -0.367 0.000 0.951 599 D N 1.681 121.844 120.400 -0.394 0.000 2.343 599 D HA 0.100 4.740 4.640 0.000 0.000 0.255 599 D C -0.082 176.068 176.300 -0.250 0.000 1.187 599 D CA 0.412 54.218 54.000 -0.324 0.000 0.875 599 D CB 0.055 40.768 40.800 -0.146 0.000 1.136 599 D HN 0.226 nan 8.370 nan 0.000 0.469 600 Y N 0.534 120.818 120.300 -0.027 0.000 2.354 600 Y HA 0.441 4.991 4.550 0.000 0.000 0.322 600 Y C 0.879 176.771 175.900 -0.013 0.000 1.253 600 Y CA -1.510 56.578 58.100 -0.018 0.000 1.272 600 Y CB 0.594 39.079 38.460 0.042 0.000 1.255 600 Y HN 0.307 nan 8.280 nan 0.000 0.500 601 A N 0.605 123.501 122.820 0.126 0.000 2.401 601 A HA 0.399 4.719 4.320 0.000 0.000 0.259 601 A C 0.698 178.404 177.584 0.203 0.000 1.103 601 A CA 0.104 52.194 52.037 0.089 0.000 0.789 601 A CB -0.120 18.856 19.000 -0.040 0.000 1.035 601 A HN 0.850 nan 8.150 nan 0.000 0.491 602 S N 1.161 116.962 115.700 0.169 0.000 2.540 602 S HA 0.206 4.676 4.470 0.000 0.000 0.218 602 S C 0.340 175.029 174.600 0.148 0.000 0.977 602 S CA -0.224 58.070 58.200 0.158 0.000 0.918 602 S CB 0.141 63.404 63.200 0.105 0.000 0.806 602 S HN 0.689 nan 8.310 nan 0.000 0.496 603 Q N 1.331 121.237 119.800 0.178 0.000 2.423 603 Q HA 0.564 4.904 4.340 0.000 0.000 0.278 603 Q C -3.134 172.985 176.000 0.199 0.000 1.097 603 Q CA -2.296 53.589 55.803 0.136 0.000 0.809 603 Q CB 1.234 30.027 28.738 0.092 0.000 1.391 603 Q HN 0.067 nan 8.270 nan 0.000 0.428 604 P HA 0.058 nan 4.420 nan 0.000 0.267 604 P C 0.182 177.574 177.300 0.154 0.000 1.200 604 P CA 0.194 63.323 63.100 0.048 0.000 0.772 604 P CB 0.445 32.122 31.700 -0.039 0.000 0.855 605 G N 0.000 108.931 108.800 0.218 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 45.209 45.100 0.181 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925