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 3b8h_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 LDAITGPAEE 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 0.000 177.298 177.584 -0.476 0.000 1.274 399 A CA 0.000 51.871 52.037 -0.276 0.000 0.836 399 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 400 F N 1.681 121.585 119.950 -0.077 0.000 2.654 400 F HA 0.271 4.798 4.527 0.000 0.000 0.303 400 F C 1.246 177.028 175.800 -0.029 0.000 1.099 400 F CA 0.203 58.136 58.000 -0.112 0.000 1.270 400 F CB 0.674 39.537 39.000 -0.228 0.000 1.024 400 F HN 0.521 nan 8.300 nan 0.000 0.548 401 L N -0.269 121.046 121.223 0.153 0.000 2.592 401 L HA 0.347 4.687 4.340 0.000 0.000 0.227 401 L C 1.430 178.447 176.870 0.245 0.000 1.127 401 L CA 0.345 55.358 54.840 0.289 0.000 0.884 401 L CB -0.843 41.363 42.059 0.245 0.000 1.065 401 L HN 0.327 nan 8.230 nan 0.000 0.457 402 G N 0.590 109.446 108.800 0.094 0.000 2.645 402 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 402 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 402 G C -0.806 174.104 174.900 0.017 0.000 1.331 402 G CA -0.534 44.578 45.100 0.019 0.000 0.890 402 G HN 0.205 nan 8.290 nan 0.000 0.572 403 D N 1.206 121.596 120.400 -0.017 0.000 2.175 403 D HA 0.679 5.319 4.640 0.000 0.000 0.248 403 D C 0.858 177.153 176.300 -0.008 0.000 1.047 403 D CA 1.285 55.279 54.000 -0.010 0.000 0.883 403 D CB 1.155 41.942 40.800 -0.023 0.000 1.180 403 D HN 1.589 nan 8.370 nan 0.000 0.438 404 G N -0.000 108.807 108.800 0.013 0.000 2.373 404 G HA2 0.404 4.364 3.960 0.000 0.000 0.250 404 G HA3 0.404 4.364 3.960 0.000 0.000 0.250 404 G C -0.229 174.694 174.900 0.038 0.000 1.304 404 G CA -0.308 44.803 45.100 0.018 0.000 0.948 404 G HN 0.621 nan 8.290 nan 0.000 0.474 405 G N -0.900 107.928 108.800 0.047 0.000 2.557 405 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 405 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 405 G C -0.611 174.329 174.900 0.067 0.000 1.237 405 G CA -0.101 45.027 45.100 0.045 0.000 0.978 405 G HN 0.510 nan 8.290 nan 0.000 0.498 406 D N -0.406 120.019 120.400 0.042 0.000 2.458 406 D HA 0.133 4.773 4.640 0.000 0.000 0.243 406 D C 0.343 176.669 176.300 0.044 0.000 1.146 406 D CA 0.347 54.367 54.000 0.035 0.000 0.877 406 D CB 1.529 42.316 40.800 -0.023 0.000 1.176 406 D HN -0.074 nan 8.370 nan 0.000 0.461 407 V N 2.428 122.402 119.914 0.100 0.000 2.509 407 V HA 0.419 4.539 4.120 0.000 0.000 0.284 407 V C 0.513 176.555 176.094 -0.088 0.000 1.047 407 V CA -0.161 62.176 62.300 0.061 0.000 0.952 407 V CB 1.400 33.303 31.823 0.134 0.000 0.988 407 V HN 0.741 nan 8.190 nan 0.000 0.469 408 S N 3.889 119.436 115.700 -0.255 0.000 2.596 408 S HA 0.790 5.260 4.470 0.000 0.000 0.270 408 S C -1.304 173.038 174.600 -0.430 0.000 1.155 408 S CA -0.787 57.233 58.200 -0.300 0.000 0.827 408 S CB 1.584 64.710 63.200 -0.123 0.000 1.130 408 S HN 0.240 nan 8.310 nan 0.000 0.467 409 F N 1.730 121.725 119.950 0.075 0.000 2.469 409 F HA 0.819 5.346 4.527 0.000 0.000 0.332 409 F C 0.813 176.648 175.800 0.057 0.000 1.103 409 F CA -0.112 57.927 58.000 0.064 0.000 0.979 409 F CB 2.270 41.307 39.000 0.061 0.000 1.137 409 F HN 0.969 nan 8.300 nan 0.000 0.463 410 S N -1.059 114.778 115.700 0.229 0.000 2.625 410 S HA 0.323 4.793 4.470 0.000 0.000 0.271 410 S C 0.465 175.145 174.600 0.133 0.000 1.161 410 S CA -0.122 58.168 58.200 0.150 0.000 0.820 410 S CB 1.167 64.427 63.200 0.100 0.000 1.137 410 S HN 0.733 nan 8.310 nan 0.000 0.470 411 T N -0.522 114.092 114.554 0.100 0.000 2.929 411 T HA -0.043 4.307 4.350 0.000 0.000 0.271 411 T C 1.483 176.230 174.700 0.078 0.000 1.085 411 T CA 0.913 63.062 62.100 0.082 0.000 1.125 411 T CB -0.528 68.377 68.868 0.062 0.000 0.874 411 T HN 0.643 nan 8.240 nan 0.000 0.494 412 R N 1.254 121.800 120.500 0.077 0.000 2.237 412 R HA 0.321 4.661 4.340 0.000 0.000 0.219 412 R C 1.259 177.611 176.300 0.086 0.000 1.080 412 R CA 0.547 56.691 56.100 0.072 0.000 0.995 412 R CB -0.315 30.022 30.300 0.062 0.000 0.875 412 R HN 0.675 nan 8.270 nan 0.000 0.462 413 G N -0.724 108.141 108.800 0.108 0.000 2.440 413 G HA2 -0.176 3.784 3.960 0.000 0.000 0.684 413 G HA3 -0.176 3.784 3.960 0.000 0.000 0.684 413 G C -0.748 174.236 174.900 0.139 0.000 1.309 413 G CA -1.041 44.138 45.100 0.130 0.000 0.931 413 G HN -0.002 nan 8.290 nan 0.000 0.612 414 T N 2.762 117.414 114.554 0.164 0.000 2.817 414 T HA 0.378 4.728 4.350 0.000 0.000 0.295 414 T C 0.479 175.230 174.700 0.085 0.000 0.958 414 T CA 0.058 62.221 62.100 0.104 0.000 1.157 414 T CB 0.825 69.753 68.868 0.101 0.000 0.898 414 T HN 0.517 nan 8.240 nan 0.000 0.536 415 Q N 2.990 122.797 119.800 0.011 0.000 2.288 415 Q HA 0.175 4.515 4.340 0.000 0.000 0.254 415 Q C 0.510 176.563 176.000 0.087 0.000 0.932 415 Q CA -0.271 55.558 55.803 0.043 0.000 0.902 415 Q CB 0.456 29.200 28.738 0.010 0.000 1.203 415 Q HN 0.616 nan 8.270 nan 0.000 0.415 416 N N 1.515 120.284 118.700 0.114 0.000 2.738 416 N HA -0.191 4.549 4.740 0.000 0.000 0.249 416 N C -1.397 174.274 175.510 0.268 0.000 1.047 416 N CA 0.695 53.828 53.050 0.138 0.000 0.707 416 N CB -0.736 37.815 38.487 0.106 0.000 0.937 416 N HN 0.725 nan 8.380 nan 0.000 0.545 417 W N 1.669 122.971 121.300 0.005 0.000 1.949 417 W HA 0.158 4.818 4.660 0.000 0.000 0.299 417 W C 0.115 176.653 176.519 0.031 0.000 0.959 417 W CA -0.197 57.159 57.345 0.019 0.000 1.665 417 W CB 0.383 29.858 29.460 0.024 0.000 1.829 417 W HN 0.101 nan 8.180 nan 0.000 0.375 418 T N -1.595 112.854 114.554 -0.174 0.000 2.766 418 T HA 0.114 4.464 4.350 0.000 0.000 0.295 418 T C 1.099 175.618 174.700 -0.301 0.000 1.024 418 T CA -0.397 61.607 62.100 -0.160 0.000 1.018 418 T CB 1.863 70.657 68.868 -0.124 0.000 1.002 418 T HN 0.031 nan 8.240 nan 0.000 0.532 419 V N 1.243 121.063 119.914 -0.158 0.000 2.343 419 V HA -0.109 4.011 4.120 0.000 0.000 0.247 419 V C 2.929 178.905 176.094 -0.196 0.000 1.051 419 V CA 1.760 63.973 62.300 -0.145 0.000 1.036 419 V CB -0.883 30.905 31.823 -0.059 0.000 0.654 419 V HN 0.832 nan 8.190 nan 0.000 0.451 420 E N 0.196 120.295 120.200 -0.168 0.000 2.085 420 E HA -0.263 4.087 4.350 0.000 0.000 0.194 420 E C 2.294 178.762 176.600 -0.220 0.000 0.994 420 E CA 1.538 57.847 56.400 -0.152 0.000 0.801 420 E CB -0.388 29.246 29.700 -0.110 0.000 0.743 420 E HN 0.567 nan 8.360 nan 0.000 0.453 421 R N 0.600 120.899 120.500 -0.335 0.000 2.081 421 R HA -0.150 4.190 4.340 0.000 0.000 0.235 421 R C 2.485 178.433 176.300 -0.586 0.000 1.131 421 R CA 1.124 56.952 56.100 -0.454 0.000 0.960 421 R CB -0.347 29.603 30.300 -0.582 0.000 0.856 421 R HN 0.142 nan 8.270 nan 0.000 0.436 422 L N 1.124 121.907 121.223 -0.733 0.000 2.012 422 L HA -0.150 4.190 4.340 0.000 0.000 0.210 422 L C 1.982 178.781 176.870 -0.117 0.000 1.073 422 L CA 1.724 56.307 54.840 -0.428 0.000 0.748 422 L CB -0.486 41.457 42.059 -0.193 0.000 0.891 422 L HN 0.265 nan 8.230 nan 0.000 0.431 423 L N -0.753 120.400 121.223 -0.117 0.000 2.079 423 L HA -0.268 4.072 4.340 0.000 0.000 0.210 423 L C 2.706 179.580 176.870 0.007 0.000 1.081 423 L CA 1.829 56.651 54.840 -0.030 0.000 0.752 423 L CB -0.727 41.302 42.059 -0.051 0.000 0.896 423 L HN 0.539 nan 8.230 nan 0.000 0.433 424 Q N 0.089 119.854 119.800 -0.059 0.000 2.020 424 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 424 Q C 2.345 178.337 176.000 -0.013 0.000 0.982 424 Q CA 1.849 57.626 55.803 -0.042 0.000 0.838 424 Q CB -0.070 28.621 28.738 -0.079 0.000 0.899 424 Q HN 0.505 nan 8.270 nan 0.000 0.423 425 A N 0.162 122.970 122.820 -0.021 0.000 1.883 425 A HA -0.281 4.039 4.320 0.000 0.000 0.217 425 A C 1.821 179.412 177.584 0.013 0.000 1.186 425 A CA 2.026 54.084 52.037 0.034 0.000 0.624 425 A CB -1.170 17.915 19.000 0.142 0.000 0.822 425 A HN 0.702 nan 8.150 nan 0.000 0.444 426 H N -0.484 118.567 119.070 -0.030 0.000 2.290 426 H HA -0.149 4.407 4.556 0.000 0.000 0.298 426 H C 2.272 177.601 175.328 0.002 0.000 1.087 426 H CA 2.297 58.335 56.048 -0.016 0.000 1.291 426 H CB -0.191 29.610 29.762 0.065 0.000 1.369 426 H HN 0.426 nan 8.280 nan 0.000 0.492 427 R N 0.122 120.638 120.500 0.026 0.000 2.083 427 R HA -0.176 4.164 4.340 0.000 0.000 0.237 427 R C 2.378 178.649 176.300 -0.048 0.000 1.137 427 R CA 2.141 58.230 56.100 -0.017 0.000 0.951 427 R CB -0.135 30.191 30.300 0.043 0.000 0.851 427 R HN 0.557 nan 8.270 nan 0.000 0.434 428 Q N 0.005 119.790 119.800 -0.024 0.000 2.291 428 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 428 Q C 2.121 178.138 176.000 0.029 0.000 0.976 428 Q CA 0.970 56.774 55.803 0.003 0.000 0.875 428 Q CB 0.071 28.812 28.738 0.004 0.000 0.927 428 Q HN 0.403 nan 8.270 nan 0.000 0.450 429 L N 0.159 121.346 121.223 -0.059 0.000 2.095 429 L HA -0.142 4.199 4.340 0.000 0.000 0.204 429 L C 2.083 178.972 176.870 0.032 0.000 1.080 429 L CA 1.015 55.795 54.840 -0.099 0.000 0.759 429 L CB -0.077 41.691 42.059 -0.485 0.000 0.914 429 L HN 0.213 nan 8.230 nan 0.000 0.439 430 E N -0.021 120.138 120.200 -0.069 0.000 2.106 430 E HA -0.229 4.122 4.350 0.000 0.000 0.192 430 E C 1.853 178.473 176.600 0.034 0.000 0.984 430 E CA 1.002 57.391 56.400 -0.017 0.000 0.806 430 E CB 0.031 29.673 29.700 -0.097 0.000 0.750 430 E HN 0.510 nan 8.360 nan 0.000 0.458 431 E N 0.240 120.459 120.200 0.032 0.000 2.409 431 E HA -0.122 4.228 4.350 0.000 0.000 0.198 431 E C 1.309 177.955 176.600 0.078 0.000 1.024 431 E CA 0.506 56.932 56.400 0.044 0.000 0.861 431 E CB 0.097 29.816 29.700 0.031 0.000 0.788 431 E HN 0.045 nan 8.360 nan 0.000 0.521 432 R N -0.839 119.748 120.500 0.144 0.000 2.509 432 R HA 0.156 4.496 4.340 0.000 0.000 0.300 432 R C 0.554 176.950 176.300 0.161 0.000 0.985 432 R CA 0.396 56.619 56.100 0.205 0.000 1.092 432 R CB 1.195 31.708 30.300 0.355 0.000 1.237 432 R HN 0.150 nan 8.270 nan 0.000 0.546 433 G N 0.289 109.141 108.800 0.087 0.000 2.149 433 G HA2 -0.302 3.658 3.960 0.000 0.000 0.235 433 G HA3 -0.302 3.658 3.960 0.000 0.000 0.235 433 G C -0.460 174.354 174.900 -0.142 0.000 1.018 433 G CA -0.243 44.834 45.100 -0.038 0.000 0.728 433 G HN 0.236 nan 8.290 nan 0.000 0.508 434 Y N -1.567 118.732 120.300 -0.001 0.000 2.453 434 Y HA 0.725 5.275 4.550 0.000 0.000 0.326 434 Y C 0.502 176.452 175.900 0.082 0.000 1.186 434 Y CA -0.687 57.425 58.100 0.021 0.000 1.200 434 Y CB 2.249 40.689 38.460 -0.034 0.000 1.247 434 Y HN 0.347 nan 8.280 nan 0.000 0.482 435 V N 3.276 123.365 119.914 0.291 0.000 2.808 435 V HA 0.412 4.532 4.120 0.000 0.000 0.308 435 V C -1.488 174.693 176.094 0.145 0.000 1.099 435 V CA -1.087 61.333 62.300 0.199 0.000 0.920 435 V CB 1.496 33.332 31.823 0.022 0.000 1.014 435 V HN 0.583 nan 8.190 nan 0.000 0.425 436 F N 6.611 126.482 119.950 -0.131 0.000 2.495 436 F HA 0.468 4.995 4.527 0.000 0.000 0.365 436 F C 0.807 176.434 175.800 -0.288 0.000 1.090 436 F CA 0.755 58.435 58.000 -0.533 0.000 1.235 436 F CB 1.582 40.308 39.000 -0.457 0.000 1.119 436 F HN 0.406 nan 8.300 nan 0.000 0.562 437 V N 2.839 122.168 119.914 -0.976 0.000 3.398 437 V HA 0.763 4.883 4.120 0.000 0.000 0.298 437 V C 0.483 176.116 176.094 -0.768 0.000 1.496 437 V CA 0.405 62.306 62.300 -0.664 0.000 1.044 437 V CB -0.291 31.367 31.823 -0.274 0.000 0.880 437 V HN 1.305 nan 8.190 nan 0.000 0.443 438 G N -0.556 107.370 108.800 -1.457 0.000 2.362 438 G HA2 0.278 4.238 3.960 0.000 0.000 0.288 438 G HA3 0.278 4.238 3.960 0.000 0.000 0.288 438 G C -1.843 172.824 174.900 -0.388 0.000 1.305 438 G CA -0.637 43.994 45.100 -0.782 0.000 0.910 438 G HN 0.152 nan 8.290 nan 0.000 0.518 439 Y N -0.308 120.036 120.300 0.072 0.000 2.457 439 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 439 Y C 0.295 176.293 175.900 0.163 0.000 1.119 439 Y CA -0.305 57.910 58.100 0.192 0.000 1.143 439 Y CB 2.341 40.927 38.460 0.210 0.000 1.230 439 Y HN 0.811 nan 8.280 nan 0.000 0.469 440 H N 0.337 119.552 119.070 0.242 0.000 2.924 440 H HA 0.553 5.109 4.556 0.000 0.000 0.333 440 H C -0.516 174.871 175.328 0.099 0.000 0.979 440 H CA -0.664 55.437 56.048 0.088 0.000 1.326 440 H CB 1.016 30.810 29.762 0.052 0.000 1.600 440 H HN 0.840 nan 8.280 nan 0.000 0.520 441 G N 3.090 111.726 108.800 -0.274 0.000 2.332 441 G HA2 0.490 4.450 3.960 0.000 0.000 0.310 441 G HA3 0.490 4.450 3.960 0.000 0.000 0.310 441 G C -0.692 174.042 174.900 -0.276 0.000 1.123 441 G CA -0.062 44.944 45.100 -0.157 0.000 0.873 441 G HN 0.674 nan 8.290 nan 0.000 0.460 442 T N 0.258 114.732 114.554 -0.132 0.000 2.665 442 T HA 0.583 4.933 4.350 0.000 0.000 0.303 442 T C -0.963 173.707 174.700 -0.049 0.000 1.334 442 T CA -0.688 61.358 62.100 -0.089 0.000 1.011 442 T CB 0.512 69.301 68.868 -0.132 0.000 1.573 442 T HN 0.666 nan 8.240 nan 0.000 0.492 443 F N 1.324 121.259 119.950 -0.025 0.000 2.378 443 F HA 0.572 5.099 4.527 0.000 0.000 0.319 443 F C 1.622 177.388 175.800 -0.058 0.000 1.155 443 F CA -1.118 56.861 58.000 -0.034 0.000 1.157 443 F CB -0.249 38.747 39.000 -0.007 0.000 1.252 443 F HN 0.479 nan 8.300 nan 0.000 0.550 444 L N -0.212 121.081 121.223 0.116 0.000 1.997 444 L HA -0.217 4.123 4.340 0.000 0.000 0.216 444 L C 2.325 179.185 176.870 -0.018 0.000 1.074 444 L CA 1.918 56.771 54.840 0.022 0.000 0.763 444 L CB -0.711 41.433 42.059 0.142 0.000 0.890 444 L HN 0.693 nan 8.230 nan 0.000 0.434 445 E N 0.188 120.472 120.200 0.140 0.000 2.118 445 E HA -0.193 4.157 4.350 0.000 0.000 0.195 445 E C 2.233 178.776 176.600 -0.094 0.000 0.992 445 E CA 1.402 57.875 56.400 0.121 0.000 0.804 445 E CB -0.348 29.532 29.700 0.299 0.000 0.741 445 E HN 0.481 nan 8.360 nan 0.000 0.458 446 A N 0.902 123.398 122.820 -0.541 0.000 1.902 446 A HA -0.089 4.231 4.320 0.000 0.000 0.217 446 A C 2.372 179.750 177.584 -0.343 0.000 1.181 446 A CA 1.845 53.509 52.037 -0.620 0.000 0.623 446 A CB -0.881 17.353 19.000 -1.277 0.000 0.818 446 A HN 0.293 nan 8.150 nan 0.000 0.443 447 A N -0.605 121.953 122.820 -0.437 0.000 1.883 447 A HA -0.239 4.081 4.320 0.000 0.000 0.217 447 A C 2.172 179.588 177.584 -0.280 0.000 1.186 447 A CA 2.270 53.974 52.037 -0.556 0.000 0.624 447 A CB -0.631 17.625 19.000 -1.241 0.000 0.822 447 A HN 0.585 nan 8.150 nan 0.000 0.444 448 Q N 0.311 120.094 119.800 -0.028 0.000 2.096 448 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 448 Q C 2.218 178.403 176.000 0.310 0.000 0.982 448 Q CA 2.601 58.653 55.803 0.415 0.000 0.850 448 Q CB -0.619 28.319 28.738 0.333 0.000 0.901 448 Q HN 0.577 nan 8.270 nan 0.000 0.422 449 S N -0.948 114.822 115.700 0.116 0.000 2.356 449 S HA -0.084 4.386 4.470 0.000 0.000 0.223 449 S C 1.890 176.521 174.600 0.051 0.000 1.032 449 S CA 1.301 59.551 58.200 0.083 0.000 1.005 449 S CB -0.350 62.866 63.200 0.026 0.000 0.867 449 S HN 0.513 nan 8.310 nan 0.000 0.449 450 I N 0.869 121.433 120.570 -0.010 0.000 2.315 450 I HA -0.070 4.100 4.170 0.000 0.000 0.248 450 I C 2.103 178.179 176.117 -0.069 0.000 1.117 450 I CA 0.810 62.074 61.300 -0.059 0.000 1.404 450 I CB -0.116 37.835 38.000 -0.081 0.000 1.071 450 I HN 0.219 nan 8.210 nan 0.000 0.419 451 V N -0.559 119.318 119.914 -0.061 0.000 2.878 451 V HA -0.082 4.038 4.120 0.000 0.000 0.250 451 V C 0.857 176.691 176.094 -0.433 0.000 1.075 451 V CA 1.222 63.372 62.300 -0.250 0.000 1.096 451 V CB -0.280 31.370 31.823 -0.288 0.000 0.724 451 V HN 0.266 nan 8.190 nan 0.000 0.467 452 F N 0.092 120.082 119.950 0.067 0.000 2.908 452 F HA 0.617 5.144 4.527 0.000 0.000 0.328 452 F C 1.206 177.026 175.800 0.034 0.000 1.211 452 F CA 0.493 58.525 58.000 0.053 0.000 1.291 452 F CB 0.948 39.983 39.000 0.058 0.000 0.962 452 F HN 0.086 nan 8.300 nan 0.000 0.505 453 G N -1.121 107.748 108.800 0.115 0.000 4.275 453 G HA2 0.388 4.348 3.960 0.000 0.000 0.153 453 G HA3 0.388 4.348 3.960 0.000 0.000 0.153 453 G C 0.374 175.285 174.900 0.018 0.000 0.977 453 G CA 0.240 45.384 45.100 0.073 0.000 0.809 453 G HN 0.652 nan 8.290 nan 0.000 0.528 454 G N -0.559 108.231 108.800 -0.016 0.000 2.705 454 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 454 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 454 G C -0.181 174.657 174.900 -0.102 0.000 1.285 454 G CA -0.411 44.653 45.100 -0.060 0.000 0.800 454 G HN 1.143 nan 8.290 nan 0.000 0.611 455 V N 1.985 121.788 119.914 -0.185 0.000 2.673 455 V HA 0.442 4.562 4.120 0.000 0.000 0.303 455 V C 1.068 177.076 176.094 -0.143 0.000 1.046 455 V CA 0.675 62.806 62.300 -0.281 0.000 1.126 455 V CB 0.894 32.355 31.823 -0.604 0.000 0.934 455 V HN 0.849 nan 8.190 nan 0.000 0.487 456 R N 2.640 123.072 120.500 -0.113 0.000 2.651 456 R HA 0.656 4.996 4.340 0.000 0.000 0.278 456 R C -0.463 175.613 176.300 -0.375 0.000 1.010 456 R CA -0.520 55.491 56.100 -0.149 0.000 0.896 456 R CB 1.882 32.109 30.300 -0.120 0.000 1.211 456 R HN 0.861 nan 8.270 nan 0.000 0.456 457 A N 3.182 125.632 122.820 -0.616 0.000 2.540 457 A HA 0.270 4.590 4.320 0.000 0.000 0.239 457 A C -0.059 176.996 177.584 -0.882 0.000 1.061 457 A CA 0.376 51.566 52.037 -1.411 0.000 0.758 457 A CB 0.080 18.436 19.000 -1.072 0.000 0.991 457 A HN 0.833 nan 8.150 nan 0.000 0.502 458 R N 1.075 121.031 120.500 -0.908 0.000 2.781 458 R HA 0.663 5.003 4.340 0.000 0.000 0.269 458 R C -0.514 175.701 176.300 -0.141 0.000 1.025 458 R CA -0.465 55.438 56.100 -0.327 0.000 0.914 458 R CB 0.921 31.146 30.300 -0.125 0.000 1.236 458 R HN 0.558 nan 8.270 nan 0.000 0.465 459 S N 0.313 115.994 115.700 -0.033 0.000 2.564 459 S HA 0.159 4.630 4.470 0.000 0.000 0.278 459 S C -0.766 173.904 174.600 0.117 0.000 1.333 459 S CA -0.310 57.917 58.200 0.045 0.000 1.048 459 S CB 0.369 63.586 63.200 0.028 0.000 0.900 459 S HN 0.541 nan 8.310 nan 0.000 0.505 460 Q N 2.365 122.255 119.800 0.151 0.000 2.353 460 Q HA 0.321 4.661 4.340 0.000 0.000 0.275 460 Q C -1.947 174.126 176.000 0.121 0.000 1.029 460 Q CA -1.053 54.843 55.803 0.156 0.000 0.848 460 Q CB 1.058 29.936 28.738 0.233 0.000 1.390 460 Q HN 0.657 nan 8.270 nan 0.000 0.401 461 D N 3.576 124.025 120.400 0.082 0.000 2.435 461 D HA 0.412 5.052 4.640 0.000 0.000 0.230 461 D C -0.392 175.944 176.300 0.060 0.000 1.215 461 D CA -0.131 53.907 54.000 0.063 0.000 0.947 461 D CB -0.026 40.798 40.800 0.040 0.000 1.048 461 D HN 0.458 nan 8.370 nan 0.000 0.512 462 L N -1.570 119.710 121.223 0.095 0.000 2.838 462 L HA 0.457 4.797 4.340 0.000 0.000 0.266 462 L C -0.530 176.438 176.870 0.164 0.000 1.040 462 L CA -1.214 53.695 54.840 0.114 0.000 0.906 462 L CB 0.345 42.479 42.059 0.124 0.000 1.501 462 L HN -0.097 nan 8.230 nan 0.000 0.407 463 D N 0.785 121.316 120.400 0.219 0.000 2.487 463 D HA 0.237 4.877 4.640 0.000 0.000 0.243 463 D C 1.276 177.707 176.300 0.219 0.000 1.154 463 D CA 0.960 55.100 54.000 0.234 0.000 0.876 463 D CB 1.948 42.948 40.800 0.333 0.000 1.161 463 D HN 0.870 nan 8.370 nan 0.000 0.478 464 A N 4.612 127.512 122.820 0.132 0.000 1.997 464 A HA -0.233 4.087 4.320 0.000 0.000 0.221 464 A C 2.242 179.866 177.584 0.067 0.000 1.172 464 A CA 1.812 53.913 52.037 0.107 0.000 0.645 464 A CB -0.798 18.241 19.000 0.066 0.000 0.813 464 A HN 0.817 nan 8.150 nan 0.000 0.454 465 I N -5.670 114.882 120.570 -0.030 0.000 3.001 465 I HA -0.065 4.105 4.170 0.000 0.000 0.268 465 I C 1.466 177.361 176.117 -0.369 0.000 1.267 465 I CA 0.751 61.906 61.300 -0.243 0.000 1.472 465 I CB -0.315 37.436 38.000 -0.416 0.000 1.089 465 I HN 0.407 nan 8.210 nan 0.000 0.468 466 W N 3.047 124.379 121.300 0.054 0.000 3.123 466 W HA 0.295 4.955 4.660 0.000 0.000 0.383 466 W C 0.817 177.385 176.519 0.081 0.000 1.102 466 W CA -0.887 56.489 57.345 0.051 0.000 1.865 466 W CB 0.183 29.697 29.460 0.090 0.000 1.111 466 W HN 0.017 nan 8.180 nan 0.000 0.621 467 R N 0.937 121.587 120.500 0.250 0.000 2.594 467 R HA 0.695 5.035 4.340 0.000 0.000 0.272 467 R C 0.433 176.708 176.300 -0.042 0.000 1.074 467 R CA 0.637 56.907 56.100 0.283 0.000 1.105 467 R CB 0.635 31.182 30.300 0.412 0.000 1.008 467 R HN 0.036 nan 8.270 nan 0.000 0.472 468 G N 1.222 109.801 108.800 -0.368 0.000 2.343 468 G HA2 0.141 4.101 3.960 0.000 0.000 0.289 468 G HA3 0.141 4.101 3.960 0.000 0.000 0.289 468 G C -2.003 172.172 174.900 -1.209 0.000 1.295 468 G CA -0.906 43.354 45.100 -1.401 0.000 0.869 468 G HN 0.478 nan 8.290 nan 0.000 0.522 469 F N 1.005 120.174 119.950 -1.302 0.000 2.411 469 F HA 0.749 5.276 4.527 0.000 0.000 0.350 469 F C -0.589 174.960 175.800 -0.418 0.000 1.114 469 F CA -1.102 56.484 58.000 -0.691 0.000 1.135 469 F CB 0.855 39.539 39.000 -0.527 0.000 1.120 469 F HN 0.353 nan 8.300 nan 0.000 0.495 470 Y N 7.222 127.136 120.300 -0.642 0.000 2.335 470 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 470 Y C 0.339 176.012 175.900 -0.378 0.000 0.987 470 Y CA -0.633 57.217 58.100 -0.416 0.000 1.140 470 Y CB 0.897 39.148 38.460 -0.348 0.000 1.173 470 Y HN 0.498 nan 8.280 nan 0.000 0.486 471 I N -0.020 120.490 120.570 -0.101 0.000 3.264 471 I HA 1.063 5.233 4.170 0.000 0.000 0.315 471 I C -1.371 174.769 176.117 0.038 0.000 1.154 471 I CA -1.426 59.872 61.300 -0.003 0.000 0.962 471 I CB 2.479 40.496 38.000 0.028 0.000 1.265 471 I HN 0.507 nan 8.210 nan 0.000 0.463 472 A N 1.128 124.009 122.820 0.102 0.000 2.427 472 A HA 0.657 4.977 4.320 0.000 0.000 0.298 472 A C 0.447 178.143 177.584 0.187 0.000 1.036 472 A CA -0.092 52.023 52.037 0.129 0.000 0.701 472 A CB 1.289 20.374 19.000 0.142 0.000 1.250 472 A HN 1.102 nan 8.150 nan 0.000 0.412 473 G N 0.536 109.423 108.800 0.145 0.000 2.440 473 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 473 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 473 G C 0.412 175.488 174.900 0.293 0.000 1.154 473 G CA 1.250 46.452 45.100 0.170 0.000 0.767 473 G HN 0.734 nan 8.290 nan 0.000 0.552 474 D N 0.538 121.055 120.400 0.196 0.000 2.316 474 D HA 0.211 4.851 4.640 0.000 0.000 0.245 474 D C -0.995 175.350 176.300 0.075 0.000 1.171 474 D CA -2.464 51.614 54.000 0.131 0.000 0.856 474 D CB 1.866 42.710 40.800 0.074 0.000 1.090 474 D HN 0.051 nan 8.370 nan 0.000 0.476 475 P HA -0.125 nan 4.420 nan 0.000 0.222 475 P C 0.980 178.197 177.300 -0.139 0.000 1.147 475 P CA 0.657 63.488 63.100 -0.449 0.000 0.790 475 P CB 0.254 31.368 31.700 -0.976 0.000 0.780 476 A N 0.069 122.833 122.820 -0.093 0.000 1.933 476 A HA -0.160 4.160 4.320 0.000 0.000 0.218 476 A C 2.204 179.813 177.584 0.043 0.000 1.175 476 A CA 1.386 53.389 52.037 -0.056 0.000 0.628 476 A CB -1.533 17.418 19.000 -0.081 0.000 0.814 476 A HN 0.186 nan 8.150 nan 0.000 0.444 477 L N -0.419 120.841 121.223 0.062 0.000 2.056 477 L HA 0.030 4.371 4.340 0.000 0.000 0.207 477 L C 2.615 179.601 176.870 0.194 0.000 1.078 477 L CA 2.134 57.039 54.840 0.108 0.000 0.749 477 L CB -0.669 41.462 42.059 0.121 0.000 0.901 477 L HN 0.304 nan 8.230 nan 0.000 0.433 478 A N -1.789 121.149 122.820 0.196 0.000 2.014 478 A HA -0.237 4.083 4.320 0.000 0.000 0.218 478 A C 2.247 179.952 177.584 0.202 0.000 1.163 478 A CA 1.318 53.496 52.037 0.236 0.000 0.652 478 A CB -1.102 18.007 19.000 0.183 0.000 0.808 478 A HN 0.627 nan 8.150 nan 0.000 0.449 479 Y N 0.867 121.173 120.300 0.010 0.000 2.165 479 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 479 Y C 2.382 178.246 175.900 -0.061 0.000 1.155 479 Y CA 1.494 59.577 58.100 -0.029 0.000 1.164 479 Y CB -0.496 37.927 38.460 -0.060 0.000 0.978 479 Y HN 0.291 nan 8.280 nan 0.000 0.513 480 G N -1.627 107.157 108.800 -0.026 0.000 2.479 480 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 480 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 480 G C 0.849 175.492 174.900 -0.428 0.000 1.115 480 G CA 1.000 45.938 45.100 -0.270 0.000 0.757 480 G HN 0.559 nan 8.290 nan 0.000 0.560 481 Y N 0.004 120.238 120.300 -0.110 0.000 2.458 481 Y HA 0.496 5.046 4.550 0.000 0.000 0.256 481 Y C 1.956 177.777 175.900 -0.132 0.000 1.159 481 Y CA -0.406 57.622 58.100 -0.120 0.000 1.261 481 Y CB 0.382 38.747 38.460 -0.158 0.000 1.119 481 Y HN 0.162 nan 8.280 nan 0.000 0.524 482 A N 1.935 124.703 122.820 -0.087 0.000 3.063 482 A HA 0.419 4.739 4.320 0.000 0.000 0.263 482 A C 0.127 177.638 177.584 -0.123 0.000 1.736 482 A CA -0.026 51.934 52.037 -0.128 0.000 1.408 482 A CB -1.215 17.646 19.000 -0.230 0.000 1.108 482 A HN 0.539 nan 8.150 nan 0.000 0.621 483 Q N -0.627 119.167 119.800 -0.011 0.000 2.829 483 Q HA 0.312 4.652 4.340 0.000 0.000 0.296 483 Q C -1.877 174.166 176.000 0.072 0.000 0.893 483 Q CA -1.094 54.711 55.803 0.004 0.000 0.772 483 Q CB 0.446 29.148 28.738 -0.061 0.000 1.489 483 Q HN 0.164 nan 8.270 nan 0.000 0.420 484 D N 1.105 121.522 120.400 0.029 0.000 2.423 484 D HA 0.032 4.672 4.640 0.000 0.000 0.238 484 D C 0.353 176.615 176.300 -0.063 0.000 1.142 484 D CA 0.168 54.139 54.000 -0.049 0.000 0.884 484 D CB 0.917 41.677 40.800 -0.068 0.000 1.199 484 D HN 0.452 nan 8.370 nan 0.000 0.438 485 Q N 0.490 120.218 119.800 -0.120 0.000 2.352 485 Q HA 0.102 4.442 4.340 0.000 0.000 0.212 485 Q C -0.253 175.695 176.000 -0.086 0.000 0.888 485 Q CA 0.449 56.205 55.803 -0.079 0.000 0.934 485 Q CB 0.988 29.689 28.738 -0.061 0.000 1.093 485 Q HN 0.439 nan 8.270 nan 0.000 0.523 486 E N 1.259 121.388 120.200 -0.118 0.000 2.272 486 E HA 0.387 4.737 4.350 0.000 0.000 0.269 486 E C -2.416 174.136 176.600 -0.079 0.000 0.877 486 E CA -2.028 54.318 56.400 -0.091 0.000 0.755 486 E CB 2.386 32.026 29.700 -0.101 0.000 1.192 486 E HN -0.063 nan 8.360 nan 0.000 0.422 487 P HA 0.079 nan 4.420 nan 0.000 0.272 487 P C -0.249 177.028 177.300 -0.038 0.000 1.240 487 P CA -0.247 62.830 63.100 -0.039 0.000 0.791 487 P CB 0.982 32.665 31.700 -0.029 0.000 0.978 488 D N 0.052 120.437 120.400 -0.026 0.000 2.356 488 D HA 0.069 4.709 4.640 0.000 0.000 0.258 488 D C 1.420 177.710 176.300 -0.017 0.000 1.279 488 D CA -0.313 53.675 54.000 -0.020 0.000 1.016 488 D CB 0.122 40.916 40.800 -0.009 0.000 1.107 488 D HN 0.361 nan 8.370 nan 0.000 0.544 489 A N -0.229 122.584 122.820 -0.012 0.000 2.121 489 A HA -0.148 4.172 4.320 0.000 0.000 0.218 489 A C 2.008 179.588 177.584 -0.007 0.000 1.154 489 A CA 1.031 53.062 52.037 -0.009 0.000 0.679 489 A CB -0.451 18.545 19.000 -0.006 0.000 0.795 489 A HN 0.439 nan 8.150 nan 0.000 0.458 490 R N -0.714 119.782 120.500 -0.006 0.000 2.299 490 R HA 0.141 4.481 4.340 0.000 0.000 0.197 490 R C 1.140 177.436 176.300 -0.006 0.000 0.971 490 R CA 0.800 56.897 56.100 -0.004 0.000 1.030 490 R CB -0.300 29.999 30.300 -0.001 0.000 0.932 490 R HN 0.645 nan 8.270 nan 0.000 0.477 491 G N 1.120 109.914 108.800 -0.010 0.000 2.221 491 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 491 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 491 G C -0.430 174.463 174.900 -0.011 0.000 1.041 491 G CA 0.421 45.514 45.100 -0.011 0.000 0.807 491 G HN 0.351 nan 8.290 nan 0.000 0.502 492 R N -1.020 119.473 120.500 -0.011 0.000 2.807 492 R HA 0.701 5.041 4.340 0.000 0.000 0.276 492 R C -0.278 176.014 176.300 -0.013 0.000 0.979 492 R CA -1.123 54.971 56.100 -0.009 0.000 0.928 492 R CB 1.423 31.722 30.300 -0.003 0.000 1.191 492 R HN 0.107 nan 8.270 nan 0.000 0.471 493 I N 2.665 123.228 120.570 -0.013 0.000 2.362 493 I HA 0.353 4.523 4.170 0.000 0.000 0.289 493 I C 0.248 176.360 176.117 -0.007 0.000 0.994 493 I CA -0.631 60.659 61.300 -0.017 0.000 1.158 493 I CB 1.429 39.415 38.000 -0.023 0.000 1.315 493 I HN 0.448 nan 8.210 nan 0.000 0.451 494 R N 4.753 125.253 120.500 -0.000 0.000 2.490 494 R HA 0.239 4.579 4.340 0.000 0.000 0.278 494 R C 0.307 176.615 176.300 0.013 0.000 1.069 494 R CA -0.702 55.407 56.100 0.016 0.000 1.080 494 R CB 0.752 31.072 30.300 0.034 0.000 1.030 494 R HN 0.602 nan 8.270 nan 0.000 0.491 495 N N 0.814 119.521 118.700 0.011 0.000 2.453 495 N HA 0.067 4.807 4.740 0.000 0.000 0.253 495 N C 0.048 175.563 175.510 0.009 0.000 1.252 495 N CA -0.171 52.872 53.050 -0.011 0.000 0.917 495 N CB 0.883 39.365 38.487 -0.008 0.000 1.117 495 N HN 0.613 nan 8.380 nan 0.000 0.442 496 G N -0.733 108.050 108.800 -0.028 0.000 3.019 496 G HA2 0.696 4.656 3.960 0.000 0.000 0.152 496 G HA3 0.696 4.656 3.960 0.000 0.000 0.152 496 G C -1.303 173.579 174.900 -0.030 0.000 1.320 496 G CA -0.244 44.852 45.100 -0.007 0.000 1.013 496 G HN 0.883 nan 8.290 nan 0.000 0.593 497 A N -1.258 121.519 122.820 -0.072 0.000 2.515 497 A HA 0.708 5.028 4.320 0.000 0.000 0.298 497 A C -1.207 176.360 177.584 -0.028 0.000 1.059 497 A CA -0.512 51.498 52.037 -0.045 0.000 0.698 497 A CB 1.353 20.274 19.000 -0.131 0.000 1.289 497 A HN 0.537 nan 8.150 nan 0.000 0.404 498 L N 1.925 123.192 121.223 0.074 0.000 2.289 498 L HA 0.529 4.869 4.340 0.000 0.000 0.285 498 L C -0.900 176.101 176.870 0.218 0.000 1.049 498 L CA -0.410 54.528 54.840 0.164 0.000 0.804 498 L CB 1.162 43.357 42.059 0.227 0.000 1.195 498 L HN 0.612 nan 8.230 nan 0.000 0.428 499 L N 4.112 125.493 121.223 0.264 0.000 2.346 499 L HA 0.560 4.900 4.340 0.000 0.000 0.274 499 L C -0.272 176.779 176.870 0.302 0.000 1.007 499 L CA -0.815 54.168 54.840 0.240 0.000 0.818 499 L CB 1.949 44.117 42.059 0.182 0.000 1.284 499 L HN 0.546 nan 8.230 nan 0.000 0.424 500 R N 1.577 122.227 120.500 0.249 0.000 2.297 500 R HA 0.548 4.888 4.340 0.000 0.000 0.308 500 R C -1.034 175.418 176.300 0.254 0.000 1.029 500 R CA -0.623 55.611 56.100 0.224 0.000 0.929 500 R CB 1.781 32.241 30.300 0.267 0.000 1.046 500 R HN 0.298 nan 8.270 nan 0.000 0.461 501 V N 4.572 124.545 119.914 0.099 0.000 2.384 501 V HA 0.323 4.443 4.120 0.000 0.000 0.287 501 V C -0.938 175.091 176.094 -0.107 0.000 1.020 501 V CA -0.763 61.572 62.300 0.059 0.000 0.850 501 V CB 0.827 32.686 31.823 0.061 0.000 0.987 501 V HN 0.589 nan 8.190 nan 0.000 0.436 502 Y N 3.392 123.725 120.300 0.055 0.000 2.429 502 Y HA 0.741 5.291 4.550 0.000 0.000 0.342 502 Y C 0.197 176.154 175.900 0.096 0.000 1.004 502 Y CA -0.914 57.230 58.100 0.073 0.000 1.075 502 Y CB 2.230 40.704 38.460 0.024 0.000 1.214 502 Y HN 0.544 nan 8.280 nan 0.000 0.455 503 V N -0.109 119.962 119.914 0.261 0.000 3.001 503 V HA 0.753 4.873 4.120 0.000 0.000 0.314 503 V C -3.006 173.180 176.094 0.154 0.000 1.099 503 V CA -3.502 58.934 62.300 0.226 0.000 0.989 503 V CB 1.979 33.914 31.823 0.187 0.000 1.040 503 V HN 0.467 nan 8.190 nan 0.000 0.434 504 P HA 0.306 nan 4.420 nan 0.000 0.268 504 P C 0.521 177.724 177.300 -0.162 0.000 1.204 504 P CA -0.020 62.849 63.100 -0.386 0.000 0.768 504 P CB 0.434 31.927 31.700 -0.344 0.000 0.842 505 R N 1.823 122.223 120.500 -0.167 0.000 2.170 505 R HA -0.140 4.200 4.340 0.000 0.000 0.242 505 R C 2.008 178.272 176.300 -0.061 0.000 1.145 505 R CA 1.942 57.987 56.100 -0.092 0.000 0.984 505 R CB -0.831 29.422 30.300 -0.077 0.000 0.869 505 R HN 0.599 nan 8.270 nan 0.000 0.455 506 S N 0.508 116.163 115.700 -0.075 0.000 2.465 506 S HA -0.160 4.310 4.470 0.000 0.000 0.241 506 S C 1.953 176.557 174.600 0.006 0.000 1.000 506 S CA 1.473 59.650 58.200 -0.038 0.000 0.964 506 S CB -0.218 62.951 63.200 -0.052 0.000 0.763 506 S HN 0.416 nan 8.310 nan 0.000 0.512 507 S N 1.318 117.040 115.700 0.038 0.000 2.503 507 S HA 0.241 4.711 4.470 0.000 0.000 0.217 507 S C 1.709 176.458 174.600 0.248 0.000 0.999 507 S CA 0.005 58.284 58.200 0.132 0.000 0.914 507 S CB -0.719 62.595 63.200 0.190 0.000 0.782 507 S HN 0.494 nan 8.310 nan 0.000 0.520 508 L N 1.445 122.752 121.223 0.140 0.000 2.051 508 L HA -0.055 4.285 4.340 0.000 0.000 0.214 508 L C -0.741 176.211 176.870 0.136 0.000 1.076 508 L CA 1.461 56.363 54.840 0.102 0.000 0.758 508 L CB -1.851 40.172 42.059 -0.060 0.000 0.890 508 L HN 0.292 nan 8.230 nan 0.000 0.433 509 P HA -0.129 nan 4.420 nan 0.000 0.223 509 P C 1.264 178.509 177.300 -0.092 0.000 1.144 509 P CA 1.462 64.551 63.100 -0.019 0.000 0.783 509 P CB -0.149 31.558 31.700 0.011 0.000 0.771 510 G N -2.393 106.407 108.800 0.001 0.000 3.042 510 G HA2 0.020 3.980 3.960 0.000 0.000 0.212 510 G HA3 0.020 3.980 3.960 0.000 0.000 0.212 510 G C -0.028 174.716 174.900 -0.259 0.000 1.166 510 G CA -0.130 44.944 45.100 -0.045 0.000 0.767 510 G HN 0.134 nan 8.290 nan 0.000 0.546 511 F N 0.685 120.380 119.950 -0.425 0.000 2.411 511 F HA 0.597 5.124 4.527 0.000 0.000 0.350 511 F C -0.120 175.285 175.800 -0.658 0.000 1.114 511 F CA -0.820 56.903 58.000 -0.462 0.000 1.135 511 F CB 0.886 39.632 39.000 -0.423 0.000 1.120 511 F HN -0.016 nan 8.300 nan 0.000 0.495 512 Y N 1.479 121.721 120.300 -0.097 0.000 2.634 512 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 512 Y C -0.426 175.456 175.900 -0.030 0.000 1.058 512 Y CA -1.508 56.578 58.100 -0.023 0.000 1.081 512 Y CB 2.005 40.437 38.460 -0.048 0.000 1.295 512 Y HN 0.469 nan 8.280 nan 0.000 0.487 513 R N -0.557 120.076 120.500 0.221 0.000 2.707 513 R HA 0.849 5.189 4.340 0.000 0.000 0.272 513 R C -1.657 174.719 176.300 0.126 0.000 1.011 513 R CA -0.806 55.391 56.100 0.162 0.000 0.893 513 R CB 2.250 32.686 30.300 0.227 0.000 1.233 513 R HN 0.661 nan 8.270 nan 0.000 0.464 514 T N -0.577 114.033 114.554 0.093 0.000 2.843 514 T HA 0.307 4.657 4.350 0.000 0.000 0.302 514 T C 0.007 174.740 174.700 0.056 0.000 1.232 514 T CA -0.641 61.501 62.100 0.068 0.000 1.009 514 T CB 2.026 70.927 68.868 0.056 0.000 1.254 514 T HN 0.574 nan 8.240 nan 0.000 0.504 515 S N 1.310 117.036 115.700 0.044 0.000 2.528 515 S HA 0.304 4.774 4.470 0.000 0.000 0.219 515 S C 0.791 175.404 174.600 0.023 0.000 0.985 515 S CA -0.139 58.081 58.200 0.033 0.000 0.914 515 S CB -0.319 62.898 63.200 0.029 0.000 0.776 515 S HN 0.515 nan 8.310 nan 0.000 0.526 516 L N 2.200 123.437 121.223 0.024 0.000 2.439 516 L HA 0.165 4.505 4.340 0.000 0.000 0.269 516 L C 0.424 177.291 176.870 -0.005 0.000 1.179 516 L CA -0.190 54.658 54.840 0.014 0.000 0.828 516 L CB 0.028 42.103 42.059 0.027 0.000 1.106 516 L HN -0.023 nan 8.230 nan 0.000 0.467 517 T N 3.952 118.491 114.554 -0.026 0.000 2.834 517 T HA 0.270 4.620 4.350 0.000 0.000 0.298 517 T C 0.500 175.121 174.700 -0.132 0.000 0.966 517 T CA -0.363 61.699 62.100 -0.064 0.000 1.141 517 T CB 0.136 68.966 68.868 -0.065 0.000 0.905 517 T HN 0.256 nan 8.240 nan 0.000 0.535 518 L N 2.004 123.116 121.223 -0.185 0.000 2.470 518 L HA 0.375 4.715 4.340 0.000 0.000 0.243 518 L C 1.473 177.905 176.870 -0.731 0.000 1.227 518 L CA -0.631 53.970 54.840 -0.398 0.000 0.824 518 L CB -0.244 41.658 42.059 -0.261 0.000 1.175 518 L HN 0.872 nan 8.230 nan 0.000 0.503 519 A N -0.005 121.817 122.820 -1.662 0.000 2.799 519 A HA -0.067 4.253 4.320 0.000 0.000 0.287 519 A C 0.223 177.215 177.584 -0.987 0.000 1.484 519 A CA 0.957 51.891 52.037 -1.839 0.000 0.813 519 A CB -2.018 16.515 19.000 -0.780 0.000 1.009 519 A HN 0.994 nan 8.150 nan 0.000 0.545 520 A N -1.699 120.728 122.820 -0.656 0.000 2.414 520 A HA 0.825 5.145 4.320 0.000 0.000 0.306 520 A C -1.258 176.421 177.584 0.158 0.000 1.054 520 A CA -1.282 50.669 52.037 -0.142 0.000 0.724 520 A CB 0.985 19.917 19.000 -0.115 0.000 1.267 520 A HN 0.044 nan 8.150 nan 0.000 0.418 521 P HA -0.127 nan 4.420 nan 0.000 0.219 521 P C 0.536 177.926 177.300 0.151 0.000 1.146 521 P CA 1.373 64.593 63.100 0.199 0.000 0.808 521 P CB 0.294 32.065 31.700 0.119 0.000 0.779 522 E N -1.178 119.083 120.200 0.102 0.000 2.511 522 E HA 0.091 4.441 4.350 0.000 0.000 0.196 522 E C 1.619 178.272 176.600 0.089 0.000 1.066 522 E CA 0.616 57.060 56.400 0.072 0.000 0.871 522 E CB -0.552 29.172 29.700 0.040 0.000 0.863 522 E HN 0.220 nan 8.360 nan 0.000 0.520 523 A N 0.016 122.928 122.820 0.154 0.000 2.358 523 A HA 0.518 4.838 4.320 0.000 0.000 0.223 523 A C 2.042 179.801 177.584 0.292 0.000 1.218 523 A CA 0.498 52.647 52.037 0.186 0.000 0.942 523 A CB 0.069 19.154 19.000 0.142 0.000 1.005 523 A HN 0.222 nan 8.150 nan 0.000 0.514 524 A N 0.344 123.363 122.820 0.331 0.000 1.883 524 A HA 0.066 4.386 4.320 0.000 0.000 0.217 524 A C 2.314 179.886 177.584 -0.020 0.000 1.186 524 A CA 2.132 54.240 52.037 0.118 0.000 0.624 524 A CB -1.322 17.704 19.000 0.044 0.000 0.822 524 A HN 0.756 nan 8.150 nan 0.000 0.444 525 G N -0.559 108.246 108.800 0.008 0.000 2.421 525 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 525 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 525 G C 1.475 176.350 174.900 -0.042 0.000 1.171 525 G CA 1.422 46.505 45.100 -0.029 0.000 0.775 525 G HN 0.578 nan 8.290 nan 0.000 0.543 526 E N 0.288 120.483 120.200 -0.009 0.000 2.077 526 E HA -0.091 4.259 4.350 0.000 0.000 0.193 526 E C 2.604 179.170 176.600 -0.057 0.000 0.989 526 E CA 1.066 57.454 56.400 -0.020 0.000 0.800 526 E CB -0.470 29.237 29.700 0.012 0.000 0.746 526 E HN 0.193 nan 8.360 nan 0.000 0.452 527 V N 1.007 120.898 119.914 -0.038 0.000 2.343 527 V HA -0.249 3.871 4.120 0.000 0.000 0.247 527 V C 2.136 178.094 176.094 -0.228 0.000 1.051 527 V CA 2.280 64.522 62.300 -0.096 0.000 1.036 527 V CB -0.556 31.255 31.823 -0.021 0.000 0.654 527 V HN 0.324 nan 8.190 nan 0.000 0.451 528 E N -0.221 119.845 120.200 -0.223 0.000 2.110 528 E HA -0.240 4.110 4.350 0.000 0.000 0.193 528 E C 2.427 178.876 176.600 -0.252 0.000 0.988 528 E CA 1.059 57.294 56.400 -0.275 0.000 0.804 528 E CB -0.209 29.365 29.700 -0.209 0.000 0.745 528 E HN 0.448 nan 8.360 nan 0.000 0.458 529 R N 0.818 121.209 120.500 -0.183 0.000 2.120 529 R HA -0.127 4.213 4.340 0.000 0.000 0.234 529 R C 2.157 178.323 176.300 -0.223 0.000 1.123 529 R CA 0.829 56.834 56.100 -0.157 0.000 0.975 529 R CB -0.042 30.199 30.300 -0.098 0.000 0.866 529 R HN 0.161 nan 8.270 nan 0.000 0.446 530 L N 0.747 121.791 121.223 -0.300 0.000 2.023 530 L HA -0.107 4.233 4.340 0.000 0.000 0.205 530 L C 2.440 178.769 176.870 -0.902 0.000 1.073 530 L CA 1.211 55.755 54.840 -0.493 0.000 0.745 530 L CB -0.382 41.428 42.059 -0.416 0.000 0.900 530 L HN 0.296 nan 8.230 nan 0.000 0.435 531 I N -2.893 117.198 120.570 -0.798 0.000 3.111 531 I HA 0.154 4.325 4.170 0.000 0.000 0.272 531 I C 1.387 177.231 176.117 -0.455 0.000 1.268 531 I CA 0.866 61.712 61.300 -0.757 0.000 1.467 531 I CB -0.546 37.067 38.000 -0.645 0.000 1.087 531 I HN 0.391 nan 8.210 nan 0.000 0.467 532 G N 2.195 110.776 108.800 -0.366 0.000 2.143 532 G HA2 -0.286 3.674 3.960 0.000 0.000 0.249 532 G HA3 -0.286 3.674 3.960 0.000 0.000 0.249 532 G C 0.098 174.966 174.900 -0.055 0.000 0.981 532 G CA 0.556 45.560 45.100 -0.161 0.000 0.665 532 G HN 1.075 nan 8.290 nan 0.000 0.528 533 H N -3.172 115.824 119.070 -0.124 0.000 3.003 533 H HA 0.686 5.242 4.556 0.000 0.000 0.327 533 H C -3.332 171.924 175.328 -0.121 0.000 1.353 533 H CA -1.753 54.233 56.048 -0.102 0.000 1.142 533 H CB 0.213 29.925 29.762 -0.085 0.000 1.864 533 H HN 0.088 nan 8.280 nan 0.000 0.529 534 P HA 0.069 nan 4.420 nan 0.000 0.269 534 P C 0.120 177.427 177.300 0.011 0.000 1.209 534 P CA -0.287 62.803 63.100 -0.017 0.000 0.776 534 P CB 0.643 32.339 31.700 -0.007 0.000 0.876 535 L N 4.016 125.145 121.223 -0.157 0.000 2.483 535 L HA 0.126 4.466 4.340 0.000 0.000 0.277 535 L C -1.356 175.454 176.870 -0.101 0.000 1.248 535 L CA -1.222 53.495 54.840 -0.207 0.000 0.825 535 L CB -0.451 41.340 42.059 -0.447 0.000 1.096 535 L HN 0.351 nan 8.230 nan 0.000 0.512 536 P HA 0.184 nan 4.420 nan 0.000 0.278 536 P C -0.854 176.436 177.300 -0.016 0.000 1.266 536 P CA -0.681 62.356 63.100 -0.106 0.000 0.807 536 P CB 0.723 32.405 31.700 -0.031 0.000 1.094 537 L N 0.775 121.955 121.223 -0.072 0.000 2.525 537 L HA 0.023 4.363 4.340 0.000 0.000 0.278 537 L C 1.773 178.655 176.870 0.020 0.000 1.218 537 L CA 0.228 55.049 54.840 -0.032 0.000 0.878 537 L CB -0.285 41.690 42.059 -0.140 0.000 1.127 537 L HN 0.427 nan 8.230 nan 0.000 0.492 538 R N 2.177 122.719 120.500 0.070 0.000 1.836 538 R HA 0.417 4.758 4.340 0.000 0.000 0.128 538 R C 0.295 176.589 176.300 -0.010 0.000 2.038 538 R CA -0.104 56.003 56.100 0.011 0.000 1.737 538 R CB -0.303 29.955 30.300 -0.069 0.000 1.399 538 R HN 0.467 nan 8.270 nan 0.000 0.485 539 L N 2.467 123.686 121.223 -0.006 0.000 2.998 539 L HA 0.258 4.598 4.340 0.000 0.000 0.234 539 L C -1.035 175.812 176.870 -0.039 0.000 1.350 539 L CA -0.185 54.643 54.840 -0.021 0.000 1.202 539 L CB -0.868 41.186 42.059 -0.007 0.000 1.583 539 L HN 0.503 nan 8.230 nan 0.000 0.456 540 D N -1.044 119.300 120.400 -0.095 0.000 2.615 540 D HA 0.765 5.405 4.640 0.000 0.000 0.267 540 D C -0.910 175.176 176.300 -0.358 0.000 1.236 540 D CA -0.669 53.229 54.000 -0.170 0.000 0.839 540 D CB 1.554 42.368 40.800 0.023 0.000 1.380 540 D HN -0.019 nan 8.370 nan 0.000 0.433 541 A N -0.307 122.196 122.820 -0.528 0.000 2.515 541 A HA 0.787 5.107 4.320 0.000 0.000 0.296 541 A C -1.707 175.671 177.584 -0.343 0.000 1.094 541 A CA -0.790 50.874 52.037 -0.621 0.000 0.718 541 A CB 1.474 19.702 19.000 -1.287 0.000 1.307 541 A HN 0.645 nan 8.150 nan 0.000 0.408 542 I N 0.320 120.733 120.570 -0.261 0.000 2.534 542 I HA 0.592 4.763 4.170 0.000 0.000 0.288 542 I C -0.697 175.354 176.117 -0.111 0.000 1.077 542 I CA 0.276 61.505 61.300 -0.119 0.000 1.051 542 I CB 2.280 40.260 38.000 -0.032 0.000 1.234 542 I HN 0.537 nan 8.210 nan 0.000 0.425 543 T N 5.959 120.475 114.554 -0.063 0.000 2.792 543 T HA 0.887 5.237 4.350 0.000 0.000 0.280 543 T C -0.171 174.560 174.700 0.052 0.000 0.990 543 T CA -0.519 61.582 62.100 0.002 0.000 0.960 543 T CB 1.258 70.171 68.868 0.075 0.000 0.939 543 T HN 0.906 nan 8.240 nan 0.000 0.439 544 G N 3.213 112.038 108.800 0.040 0.000 2.608 544 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 544 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 544 G C -3.384 171.531 174.900 0.025 0.000 1.425 544 G CA -1.358 43.765 45.100 0.037 0.000 0.787 544 G HN 0.342 nan 8.290 nan 0.000 0.484 545 P HA 0.259 nan 4.420 nan 0.000 0.263 545 P C 0.772 178.066 177.300 -0.010 0.000 1.195 545 P CA 0.449 63.554 63.100 0.009 0.000 0.762 545 P CB 1.257 32.959 31.700 0.003 0.000 0.799 546 A N 4.040 126.862 122.820 0.003 0.000 2.178 546 A HA -0.081 4.239 4.320 0.000 0.000 0.218 546 A C 0.685 178.248 177.584 -0.034 0.000 1.157 546 A CA 1.203 53.235 52.037 -0.008 0.000 0.689 546 A CB -0.704 18.312 19.000 0.027 0.000 0.787 546 A HN 0.695 nan 8.150 nan 0.000 0.465 547 E N -1.952 118.232 120.200 -0.026 0.000 2.403 547 E HA 0.252 4.602 4.350 0.000 0.000 0.280 547 E C -0.977 175.611 176.600 -0.021 0.000 1.101 547 E CA -1.002 55.378 56.400 -0.033 0.000 0.856 547 E CB 0.161 29.845 29.700 -0.027 0.000 1.303 547 E HN -0.073 nan 8.360 nan 0.000 0.441 548 E N 0.704 120.890 120.200 -0.023 0.000 2.493 548 E HA 0.108 4.458 4.350 0.000 0.000 0.255 548 E C 0.869 177.463 176.600 -0.009 0.000 0.999 548 E CA 2.055 58.447 56.400 -0.014 0.000 0.934 548 E CB 0.399 30.090 29.700 -0.014 0.000 0.940 548 E HN 0.906 nan 8.360 nan 0.000 0.473 549 G N 3.182 111.980 108.800 -0.004 0.000 2.205 549 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 549 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 549 G C 0.603 175.504 174.900 0.001 0.000 0.980 549 G CA 0.318 45.417 45.100 -0.001 0.000 0.632 549 G HN 0.834 nan 8.290 nan 0.000 0.533 550 G N -0.510 108.291 108.800 0.001 0.000 2.528 550 G HA2 0.605 4.565 3.960 0.000 0.000 0.289 550 G HA3 0.605 4.565 3.960 0.000 0.000 0.289 550 G C 0.350 175.259 174.900 0.015 0.000 1.192 550 G CA -0.436 44.667 45.100 0.006 0.000 0.921 550 G HN 0.553 nan 8.290 nan 0.000 0.512 551 R N -1.194 119.319 120.500 0.023 0.000 2.726 551 R HA 0.280 4.620 4.340 0.000 0.000 0.272 551 R C 0.180 176.507 176.300 0.044 0.000 1.097 551 R CA -0.427 55.693 56.100 0.034 0.000 1.198 551 R CB 0.420 30.744 30.300 0.039 0.000 1.114 551 R HN 0.289 nan 8.270 nan 0.000 0.550 552 L N 1.568 122.825 121.223 0.055 0.000 2.371 552 L HA 0.194 4.534 4.340 0.000 0.000 0.272 552 L C 0.507 177.420 176.870 0.072 0.000 1.124 552 L CA 0.031 54.908 54.840 0.063 0.000 0.816 552 L CB 0.690 42.797 42.059 0.079 0.000 1.129 552 L HN 0.717 nan 8.230 nan 0.000 0.448 553 E N 1.049 121.286 120.200 0.061 0.000 2.312 553 E HA 0.605 4.955 4.350 0.000 0.000 0.267 553 E C -1.432 175.183 176.600 0.024 0.000 0.894 553 E CA -0.863 55.574 56.400 0.061 0.000 0.773 553 E CB 2.124 31.875 29.700 0.084 0.000 1.241 553 E HN 0.355 nan 8.360 nan 0.000 0.432 554 T N 2.195 116.742 114.554 -0.013 0.000 2.824 554 T HA 0.454 4.804 4.350 0.000 0.000 0.282 554 T C -0.252 174.310 174.700 -0.230 0.000 0.993 554 T CA -0.606 61.443 62.100 -0.085 0.000 0.967 554 T CB 0.570 69.418 68.868 -0.033 0.000 0.960 554 T HN 0.379 nan 8.240 nan 0.000 0.441 555 I N 3.968 124.345 120.570 -0.322 0.000 2.354 555 I HA 0.335 4.505 4.170 0.000 0.000 0.286 555 I C -0.323 175.538 176.117 -0.425 0.000 1.007 555 I CA -0.747 60.231 61.300 -0.536 0.000 1.167 555 I CB 0.957 38.618 38.000 -0.566 0.000 1.320 555 I HN 0.351 nan 8.210 nan 0.000 0.458 556 L N 5.981 126.967 121.223 -0.396 0.000 2.281 556 L HA 0.404 4.744 4.340 0.000 0.000 0.285 556 L C 1.139 177.772 176.870 -0.396 0.000 1.074 556 L CA -0.454 54.183 54.840 -0.339 0.000 0.817 556 L CB 0.655 42.610 42.059 -0.172 0.000 1.168 556 L HN 0.669 nan 8.230 nan 0.000 0.434 557 G N 1.912 110.521 108.800 -0.318 0.000 2.391 557 G HA2 -0.088 3.872 3.960 0.000 0.000 0.234 557 G HA3 -0.088 3.872 3.960 0.000 0.000 0.234 557 G C 0.448 175.247 174.900 -0.169 0.000 1.284 557 G CA -0.213 44.739 45.100 -0.245 0.000 0.873 557 G HN 0.859 nan 8.290 nan 0.000 0.549 558 W N 1.873 123.160 121.300 -0.022 0.000 2.318 558 W HA -0.081 4.579 4.660 0.000 0.000 0.313 558 W C -0.063 176.432 176.519 -0.041 0.000 1.221 558 W CA 1.398 58.732 57.345 -0.019 0.000 1.266 558 W CB -0.815 28.644 29.460 -0.002 0.000 1.150 558 W HN 0.508 nan 8.180 nan 0.000 0.496 559 P HA -0.231 nan 4.420 nan 0.000 0.216 559 P C 1.681 179.011 177.300 0.051 0.000 1.153 559 P CA 1.454 64.608 63.100 0.091 0.000 0.858 559 P CB -0.320 31.407 31.700 0.045 0.000 0.789 560 L N -0.326 120.904 121.223 0.011 0.000 2.056 560 L HA 0.012 4.352 4.340 0.000 0.000 0.207 560 L C 2.196 179.062 176.870 -0.007 0.000 1.078 560 L CA 1.955 56.784 54.840 -0.019 0.000 0.749 560 L CB -1.656 40.343 42.059 -0.100 0.000 0.901 560 L HN -0.124 nan 8.230 nan 0.000 0.433 561 A N -0.787 122.024 122.820 -0.015 0.000 1.978 561 A HA -0.201 4.119 4.320 0.000 0.000 0.220 561 A C 2.070 179.625 177.584 -0.049 0.000 1.170 561 A CA 1.753 53.760 52.037 -0.051 0.000 0.636 561 A CB -0.607 18.349 19.000 -0.074 0.000 0.810 561 A HN 0.652 nan 8.150 nan 0.000 0.448 562 E N -0.973 119.247 120.200 0.034 0.000 2.502 562 E HA 0.000 4.350 4.350 0.000 0.000 0.194 562 E C 0.936 177.539 176.600 0.005 0.000 1.062 562 E CA -0.056 56.350 56.400 0.010 0.000 0.867 562 E CB 0.131 29.854 29.700 0.038 0.000 0.888 562 E HN 0.276 nan 8.360 nan 0.000 0.510 563 R N 0.904 121.414 120.500 0.018 0.000 2.468 563 R HA 0.074 4.414 4.340 0.000 0.000 0.280 563 R C 0.650 176.990 176.300 0.067 0.000 0.963 563 R CA 0.205 56.331 56.100 0.043 0.000 1.083 563 R CB 0.173 30.501 30.300 0.046 0.000 1.200 563 R HN 0.145 nan 8.270 nan 0.000 0.541 564 T N -1.987 112.579 114.554 0.021 0.000 2.788 564 T HA 0.414 4.764 4.350 0.000 0.000 0.287 564 T C 0.463 175.141 174.700 -0.037 0.000 1.007 564 T CA -0.462 61.654 62.100 0.028 0.000 1.005 564 T CB 1.796 70.648 68.868 -0.027 0.000 1.012 564 T HN -0.206 nan 8.240 nan 0.000 0.530 565 V N 1.503 121.369 119.914 -0.080 0.000 2.487 565 V HA 0.520 4.640 4.120 0.000 0.000 0.298 565 V C -0.418 175.633 176.094 -0.071 0.000 1.028 565 V CA -0.820 61.326 62.300 -0.256 0.000 0.860 565 V CB 1.754 33.090 31.823 -0.812 0.000 0.991 565 V HN 0.885 nan 8.190 nan 0.000 0.427 566 V N 6.531 126.404 119.914 -0.068 0.000 2.448 566 V HA 0.605 4.725 4.120 0.000 0.000 0.295 566 V C -0.183 175.903 176.094 -0.014 0.000 1.025 566 V CA -0.482 61.833 62.300 0.024 0.000 0.859 566 V CB 1.648 33.465 31.823 -0.010 0.000 0.988 566 V HN 0.815 nan 8.190 nan 0.000 0.431 567 I N 2.670 123.284 120.570 0.073 0.000 2.846 567 I HA 0.773 4.943 4.170 0.000 0.000 0.307 567 I C -2.847 173.234 176.117 -0.061 0.000 1.053 567 I CA -2.979 58.299 61.300 -0.036 0.000 1.050 567 I CB 2.582 40.639 38.000 0.093 0.000 1.239 567 I HN 0.328 nan 8.210 nan 0.000 0.439 568 P HA 0.066 nan 4.420 nan 0.000 0.269 568 P C -0.589 176.675 177.300 -0.060 0.000 1.215 568 P CA -0.025 62.865 63.100 -0.349 0.000 0.780 568 P CB 0.734 31.835 31.700 -0.998 0.000 0.898 569 S N 0.993 116.797 115.700 0.174 0.000 2.646 569 S HA 0.514 4.984 4.470 0.000 0.000 0.276 569 S C 1.049 175.912 174.600 0.438 0.000 1.222 569 S CA -0.155 58.273 58.200 0.379 0.000 1.014 569 S CB 0.391 63.854 63.200 0.439 0.000 0.991 569 S HN 0.389 nan 8.310 nan 0.000 0.533 570 A N 3.327 126.422 122.820 0.457 0.000 2.251 570 A HA 0.360 4.680 4.320 0.000 0.000 0.209 570 A C 0.545 178.280 177.584 0.252 0.000 1.187 570 A CA -0.045 52.221 52.037 0.382 0.000 0.823 570 A CB -0.522 18.626 19.000 0.247 0.000 0.846 570 A HN 0.775 nan 8.150 nan 0.000 0.486 571 I N 2.071 122.784 120.570 0.237 0.000 2.379 571 I HA 0.212 4.382 4.170 0.000 0.000 0.290 571 I C -2.367 173.870 176.117 0.200 0.000 1.063 571 I CA -1.835 59.568 61.300 0.171 0.000 1.351 571 I CB 1.075 39.143 38.000 0.114 0.000 1.410 571 I HN 0.063 nan 8.210 nan 0.000 0.505 572 P HA 0.263 nan 4.420 nan 0.000 0.279 572 P C -0.380 177.071 177.300 0.252 0.000 1.252 572 P CA -0.519 62.696 63.100 0.191 0.000 0.811 572 P CB 0.854 32.645 31.700 0.151 0.000 1.035 573 T N -2.330 112.339 114.554 0.192 0.000 2.881 573 T HA 0.351 4.701 4.350 0.000 0.000 0.278 573 T C -0.382 174.409 174.700 0.153 0.000 0.982 573 T CA -0.619 61.576 62.100 0.158 0.000 0.989 573 T CB 0.579 69.415 68.868 -0.052 0.000 1.058 573 T HN 0.222 nan 8.240 nan 0.000 0.529 574 D N 1.793 122.287 120.400 0.157 0.000 2.427 574 D HA 0.314 4.954 4.640 0.000 0.000 0.226 574 D C -1.306 175.035 176.300 0.069 0.000 1.076 574 D CA -2.527 51.544 54.000 0.117 0.000 0.849 574 D CB 1.677 42.558 40.800 0.135 0.000 1.052 574 D HN 0.226 nan 8.370 nan 0.000 0.515 575 P HA -0.121 nan 4.420 nan 0.000 0.218 575 P C 0.912 178.233 177.300 0.036 0.000 1.148 575 P CA 0.741 63.866 63.100 0.043 0.000 0.822 575 P CB 0.523 32.251 31.700 0.047 0.000 0.784 576 R N -1.270 119.254 120.500 0.039 0.000 2.334 576 R HA 0.124 4.464 4.340 0.000 0.000 0.220 576 R C 0.661 176.980 176.300 0.032 0.000 0.917 576 R CA 0.058 56.177 56.100 0.032 0.000 1.073 576 R CB -0.187 30.131 30.300 0.030 0.000 1.056 576 R HN 0.039 nan 8.270 nan 0.000 0.506 577 N N 0.212 118.937 118.700 0.041 0.000 2.636 577 N HA 0.045 4.785 4.740 0.000 0.000 0.287 577 N C -1.276 174.263 175.510 0.048 0.000 1.817 577 N CA -0.130 52.946 53.050 0.044 0.000 0.842 577 N CB 0.732 39.251 38.487 0.053 0.000 1.353 577 N HN -0.220 nan 8.380 nan 0.000 0.500 578 V N 0.238 120.167 119.914 0.025 0.000 2.655 578 V HA 0.398 4.518 4.120 0.000 0.000 0.300 578 V C 1.665 177.760 176.094 0.001 0.000 1.044 578 V CA 1.101 63.402 62.300 0.002 0.000 1.095 578 V CB 0.755 32.572 31.823 -0.011 0.000 0.952 578 V HN 0.639 nan 8.190 nan 0.000 0.485 579 G N 3.330 112.124 108.800 -0.010 0.000 2.234 579 G HA2 -0.151 3.809 3.960 0.000 0.000 0.235 579 G HA3 -0.151 3.809 3.960 0.000 0.000 0.235 579 G C 0.611 175.526 174.900 0.024 0.000 0.997 579 G CA -0.027 45.066 45.100 -0.011 0.000 0.623 579 G HN 1.373 nan 8.290 nan 0.000 0.514 580 G N -0.113 108.727 108.800 0.066 0.000 2.636 580 G HA2 0.462 4.422 3.960 0.000 0.000 0.246 580 G HA3 0.462 4.422 3.960 0.000 0.000 0.246 580 G C -0.436 174.557 174.900 0.156 0.000 1.216 580 G CA 0.295 45.446 45.100 0.085 0.000 0.854 580 G HN 0.211 nan 8.290 nan 0.000 0.572 581 D N -0.854 119.583 120.400 0.062 0.000 2.312 581 D HA 0.244 4.884 4.640 0.000 0.000 0.248 581 D C 0.323 176.492 176.300 -0.219 0.000 1.086 581 D CA -0.445 53.557 54.000 0.003 0.000 0.948 581 D CB 1.859 42.635 40.800 -0.041 0.000 1.162 581 D HN 0.181 nan 8.370 nan 0.000 0.446 582 L N 1.888 122.768 121.223 -0.571 0.000 2.462 582 L HA 0.084 4.424 4.340 0.000 0.000 0.272 582 L C -0.134 176.492 176.870 -0.407 0.000 1.166 582 L CA -0.013 54.272 54.840 -0.925 0.000 0.880 582 L CB 0.183 41.624 42.059 -1.030 0.000 1.142 582 L HN 0.173 nan 8.230 nan 0.000 0.473 583 D N 7.466 127.681 120.400 -0.309 0.000 2.325 583 D HA 0.233 4.873 4.640 0.000 0.000 0.251 583 D C -1.625 174.586 176.300 -0.150 0.000 1.196 583 D CA -2.021 51.877 54.000 -0.169 0.000 0.866 583 D CB 1.344 42.079 40.800 -0.108 0.000 1.101 583 D HN 0.404 nan 8.370 nan 0.000 0.476 584 P HA -0.212 nan 4.420 nan 0.000 0.217 584 P C 1.084 178.345 177.300 -0.065 0.000 1.148 584 P CA 1.033 64.079 63.100 -0.091 0.000 0.828 584 P CB 0.033 31.693 31.700 -0.066 0.000 0.783 585 S N -0.261 115.405 115.700 -0.056 0.000 2.481 585 S HA -0.059 4.411 4.470 0.000 0.000 0.231 585 S C 1.938 176.520 174.600 -0.030 0.000 0.996 585 S CA 1.008 59.186 58.200 -0.036 0.000 0.942 585 S CB -1.279 61.903 63.200 -0.029 0.000 0.768 585 S HN 0.294 nan 8.310 nan 0.000 0.520 586 S N 0.736 116.409 115.700 -0.044 0.000 2.603 586 S HA 0.300 4.770 4.470 0.000 0.000 0.220 586 S C 0.443 175.034 174.600 -0.014 0.000 0.967 586 S CA -0.540 57.645 58.200 -0.025 0.000 0.920 586 S CB -0.781 62.399 63.200 -0.034 0.000 0.773 586 S HN 0.564 nan 8.310 nan 0.000 0.529 587 I N 3.198 123.751 120.570 -0.028 0.000 2.312 587 I HA 0.321 4.491 4.170 0.000 0.000 0.291 587 I C -2.479 173.639 176.117 0.003 0.000 1.031 587 I CA -2.557 58.735 61.300 -0.012 0.000 1.293 587 I CB 0.851 38.831 38.000 -0.033 0.000 1.403 587 I HN -0.020 nan 8.210 nan 0.000 0.484 588 P HA 0.016 nan 4.420 nan 0.000 0.264 588 P C 0.173 177.474 177.300 0.003 0.000 1.193 588 P CA -0.050 63.058 63.100 0.014 0.000 0.763 588 P CB 0.570 32.285 31.700 0.025 0.000 0.810 589 D N 2.728 123.125 120.400 -0.005 0.000 2.158 589 D HA -0.187 4.453 4.640 0.000 0.000 0.197 589 D C 1.364 177.653 176.300 -0.018 0.000 0.995 589 D CA 1.532 55.526 54.000 -0.010 0.000 0.846 589 D CB 0.067 40.861 40.800 -0.011 0.000 0.941 589 D HN 0.488 nan 8.370 nan 0.000 0.456 590 K N 0.312 120.699 120.400 -0.022 0.000 2.211 590 K HA -0.118 4.202 4.320 0.000 0.000 0.203 590 K C 2.027 178.592 176.600 -0.058 0.000 1.050 590 K CA 0.673 56.937 56.287 -0.038 0.000 0.945 590 K CB 0.053 32.530 32.500 -0.037 0.000 0.732 590 K HN 0.199 nan 8.250 nan 0.000 0.451 591 E N 1.093 121.271 120.200 -0.036 0.000 2.112 591 E HA -0.224 4.126 4.350 0.000 0.000 0.190 591 E C 2.108 178.672 176.600 -0.059 0.000 0.979 591 E CA 0.804 57.177 56.400 -0.045 0.000 0.814 591 E CB 0.159 29.882 29.700 0.038 0.000 0.762 591 E HN 0.086 nan 8.360 nan 0.000 0.460 592 Q N 0.589 120.377 119.800 -0.020 0.000 2.170 592 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 592 Q C 1.816 177.795 176.000 -0.035 0.000 0.976 592 Q CA 1.845 57.644 55.803 -0.006 0.000 0.858 592 Q CB -0.405 28.335 28.738 0.003 0.000 0.907 592 Q HN 0.355 nan 8.270 nan 0.000 0.433 593 A N 0.416 123.203 122.820 -0.055 0.000 2.015 593 A HA -0.024 4.296 4.320 0.000 0.000 0.219 593 A C 1.707 179.234 177.584 -0.095 0.000 1.163 593 A CA 1.247 53.251 52.037 -0.056 0.000 0.646 593 A CB -0.704 18.268 19.000 -0.047 0.000 0.806 593 A HN 0.616 nan 8.150 nan 0.000 0.448 594 I N -4.975 115.476 120.570 -0.199 0.000 3.914 594 I HA 0.342 4.512 4.170 0.000 0.000 0.333 594 I C 0.411 176.288 176.117 -0.400 0.000 1.449 594 I CA 0.186 61.261 61.300 -0.375 0.000 1.135 594 I CB 0.714 38.216 38.000 -0.829 0.000 1.073 594 I HN -0.039 nan 8.210 nan 0.000 0.401 595 S N 1.554 117.124 115.700 -0.216 0.000 2.664 595 S HA 0.539 5.009 4.470 0.000 0.000 0.245 595 S C 0.913 175.619 174.600 0.176 0.000 1.019 595 S CA -0.336 57.761 58.200 -0.173 0.000 0.996 595 S CB 0.268 63.419 63.200 -0.081 0.000 0.878 595 S HN 0.573 nan 8.310 nan 0.000 0.493 596 A N 1.496 124.387 122.820 0.117 0.000 2.445 596 A HA 0.595 4.915 4.320 0.000 0.000 0.242 596 A C -0.034 177.633 177.584 0.139 0.000 1.075 596 A CA -0.053 52.049 52.037 0.109 0.000 0.777 596 A CB 0.160 19.189 19.000 0.049 0.000 1.013 596 A HN 0.512 nan 8.150 nan 0.000 0.493 597 L N 2.703 123.939 121.223 0.022 0.000 2.344 597 L HA 0.438 4.778 4.340 0.000 0.000 0.272 597 L C -1.672 175.056 176.870 -0.237 0.000 1.035 597 L CA -1.909 52.863 54.840 -0.113 0.000 0.807 597 L CB 1.061 43.016 42.059 -0.173 0.000 1.237 597 L HN 0.584 nan 8.230 nan 0.000 0.442 598 P HA 0.035 nan 4.420 nan 0.000 0.272 598 P C -1.158 175.772 177.300 -0.617 0.000 1.223 598 P CA -0.333 62.545 63.100 -0.370 0.000 0.784 598 P CB 0.694 32.206 31.700 -0.312 0.000 0.923 599 D N 1.162 121.345 120.400 -0.362 0.000 2.343 599 D HA 0.102 4.742 4.640 0.000 0.000 0.255 599 D C -0.637 175.534 176.300 -0.215 0.000 1.187 599 D CA 0.065 53.882 54.000 -0.305 0.000 0.875 599 D CB -0.099 40.617 40.800 -0.139 0.000 1.136 599 D HN 0.085 nan 8.370 nan 0.000 0.469 600 Y N 1.654 121.934 120.300 -0.035 0.000 2.335 600 Y HA 0.491 5.041 4.550 0.000 0.000 0.323 600 Y C 0.817 176.707 175.900 -0.018 0.000 1.224 600 Y CA -1.720 56.365 58.100 -0.025 0.000 1.241 600 Y CB 0.848 39.327 38.460 0.031 0.000 1.235 600 Y HN 0.404 nan 8.280 nan 0.000 0.492 601 A N 0.869 123.763 122.820 0.123 0.000 2.409 601 A HA 0.401 4.721 4.320 0.000 0.000 0.262 601 A C 0.609 178.304 177.584 0.185 0.000 1.113 601 A CA 0.025 52.111 52.037 0.081 0.000 0.790 601 A CB -0.152 18.825 19.000 -0.038 0.000 1.046 601 A HN 0.837 nan 8.150 nan 0.000 0.496 602 S N 1.370 117.165 115.700 0.159 0.000 2.557 602 S HA 0.232 4.702 4.470 0.000 0.000 0.223 602 S C 0.292 174.977 174.600 0.140 0.000 0.969 602 S CA -0.289 58.003 58.200 0.153 0.000 0.927 602 S CB 0.128 63.390 63.200 0.103 0.000 0.806 602 S HN 0.688 nan 8.310 nan 0.000 0.489 603 Q N 1.398 121.300 119.800 0.169 0.000 2.397 603 Q HA 0.548 4.888 4.340 0.000 0.000 0.275 603 Q C -3.124 172.992 176.000 0.194 0.000 1.090 603 Q CA -2.148 53.733 55.803 0.130 0.000 0.809 603 Q CB 1.490 30.280 28.738 0.086 0.000 1.362 603 Q HN 0.078 nan 8.270 nan 0.000 0.431 604 P HA 0.089 nan 4.420 nan 0.000 0.269 604 P C 0.142 177.529 177.300 0.145 0.000 1.209 604 P CA 0.105 63.242 63.100 0.062 0.000 0.776 604 P CB 0.477 32.153 31.700 -0.040 0.000 0.876 605 G N 0.000 108.919 108.800 0.199 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 45.192 45.100 0.153 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925