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_B 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 0.000 177.245 177.584 -0.565 0.000 1.274 399 A CA 0.000 51.848 52.037 -0.315 0.000 0.836 399 A CB 0.000 18.915 19.000 -0.141 0.000 0.831 400 F N 1.478 121.385 119.950 -0.072 0.000 2.772 400 F HA 0.284 4.811 4.527 0.000 0.000 0.316 400 F C 1.107 176.889 175.800 -0.030 0.000 1.114 400 F CA 0.135 58.072 58.000 -0.106 0.000 1.191 400 F CB 0.801 39.669 39.000 -0.220 0.000 1.065 400 F HN 0.491 nan 8.300 nan 0.000 0.534 401 L N -0.201 121.111 121.223 0.148 0.000 2.592 401 L HA 0.390 4.731 4.340 0.000 0.000 0.227 401 L C 1.381 178.417 176.870 0.277 0.000 1.127 401 L CA 0.394 55.394 54.840 0.266 0.000 0.884 401 L CB -0.633 41.541 42.059 0.192 0.000 1.065 401 L HN 0.337 nan 8.230 nan 0.000 0.457 402 G N 0.530 109.401 108.800 0.119 0.000 2.593 402 G HA2 -0.223 3.737 3.960 0.000 0.000 0.237 402 G HA3 -0.223 3.737 3.960 0.000 0.000 0.237 402 G C -0.870 174.052 174.900 0.037 0.000 1.312 402 G CA -0.538 44.589 45.100 0.045 0.000 0.896 402 G HN 0.186 nan 8.290 nan 0.000 0.574 403 D N 1.004 121.406 120.400 0.004 0.000 2.198 403 D HA 0.719 5.359 4.640 0.000 0.000 0.247 403 D C 0.837 177.144 176.300 0.011 0.000 1.010 403 D CA 1.341 55.344 54.000 0.006 0.000 0.880 403 D CB 1.154 41.947 40.800 -0.012 0.000 1.209 403 D HN 1.769 nan 8.370 nan 0.000 0.451 404 G N -0.336 108.479 108.800 0.024 0.000 2.302 404 G HA2 0.378 4.338 3.960 0.000 0.000 0.276 404 G HA3 0.378 4.338 3.960 0.000 0.000 0.276 404 G C 0.024 174.952 174.900 0.046 0.000 1.316 404 G CA -0.369 44.747 45.100 0.027 0.000 0.988 404 G HN 0.634 nan 8.290 nan 0.000 0.479 405 G N -0.921 107.909 108.800 0.050 0.000 2.653 405 G HA2 0.462 4.422 3.960 0.000 0.000 0.265 405 G HA3 0.462 4.422 3.960 0.000 0.000 0.265 405 G C -0.491 174.454 174.900 0.075 0.000 1.237 405 G CA 0.128 45.258 45.100 0.051 0.000 0.946 405 G HN 0.564 nan 8.290 nan 0.000 0.522 406 D N -0.382 120.052 120.400 0.057 0.000 2.417 406 D HA 0.179 4.819 4.640 0.000 0.000 0.250 406 D C 0.336 176.680 176.300 0.073 0.000 1.166 406 D CA 0.183 54.221 54.000 0.063 0.000 0.881 406 D CB 1.487 42.292 40.800 0.008 0.000 1.164 406 D HN -0.053 nan 8.370 nan 0.000 0.467 407 V N 2.767 122.765 119.914 0.140 0.000 2.498 407 V HA 0.331 4.451 4.120 0.000 0.000 0.279 407 V C 0.615 176.699 176.094 -0.016 0.000 1.048 407 V CA -0.109 62.235 62.300 0.073 0.000 0.967 407 V CB 1.122 32.982 31.823 0.062 0.000 0.988 407 V HN 0.684 nan 8.190 nan 0.000 0.473 408 S N 4.706 120.291 115.700 -0.192 0.000 2.618 408 S HA 0.801 5.271 4.470 0.000 0.000 0.277 408 S C -1.193 173.181 174.600 -0.377 0.000 1.138 408 S CA -0.764 57.310 58.200 -0.210 0.000 0.844 408 S CB 1.720 64.886 63.200 -0.056 0.000 1.127 408 S HN 0.242 nan 8.310 nan 0.000 0.474 409 F N 1.282 121.281 119.950 0.082 0.000 2.436 409 F HA 0.798 5.326 4.527 0.000 0.000 0.340 409 F C 0.778 176.613 175.800 0.060 0.000 1.113 409 F CA -0.267 57.771 58.000 0.064 0.000 1.022 409 F CB 2.082 41.115 39.000 0.055 0.000 1.128 409 F HN 0.767 nan 8.300 nan 0.000 0.466 410 S N -0.033 115.796 115.700 0.214 0.000 2.607 410 S HA 0.345 4.816 4.470 0.000 0.000 0.273 410 S C 0.738 175.416 174.600 0.130 0.000 1.148 410 S CA -0.036 58.250 58.200 0.143 0.000 0.833 410 S CB 1.277 64.534 63.200 0.095 0.000 1.130 410 S HN 0.778 nan 8.310 nan 0.000 0.470 411 T N 0.738 115.352 114.554 0.100 0.000 2.915 411 T HA -0.015 4.335 4.350 0.000 0.000 0.269 411 T C 1.336 176.083 174.700 0.079 0.000 1.071 411 T CA 0.711 62.862 62.100 0.084 0.000 1.132 411 T CB -0.380 68.528 68.868 0.066 0.000 0.878 411 T HN 0.641 nan 8.240 nan 0.000 0.479 412 R N 1.632 122.178 120.500 0.076 0.000 2.307 412 R HA 0.401 4.742 4.340 0.000 0.000 0.199 412 R C 1.287 177.636 176.300 0.082 0.000 1.000 412 R CA 0.410 56.551 56.100 0.069 0.000 1.023 412 R CB -0.342 29.993 30.300 0.059 0.000 0.908 412 R HN 0.617 nan 8.270 nan 0.000 0.473 413 G N 0.089 108.948 108.800 0.099 0.000 2.392 413 G HA2 -0.174 3.786 3.960 0.000 0.000 0.677 413 G HA3 -0.174 3.786 3.960 0.000 0.000 0.677 413 G C -0.734 174.234 174.900 0.114 0.000 1.334 413 G CA -1.073 44.098 45.100 0.117 0.000 0.961 413 G HN -0.013 nan 8.290 nan 0.000 0.616 414 T N 2.764 117.394 114.554 0.126 0.000 2.817 414 T HA 0.379 4.729 4.350 0.000 0.000 0.295 414 T C 0.497 175.229 174.700 0.054 0.000 0.958 414 T CA 0.031 62.153 62.100 0.038 0.000 1.157 414 T CB 0.894 69.767 68.868 0.009 0.000 0.898 414 T HN 0.526 nan 8.240 nan 0.000 0.536 415 Q N 2.855 122.647 119.800 -0.013 0.000 2.327 415 Q HA 0.166 4.506 4.340 0.000 0.000 0.254 415 Q C 0.660 176.708 176.000 0.080 0.000 0.952 415 Q CA -0.234 55.589 55.803 0.033 0.000 0.884 415 Q CB 0.413 29.155 28.738 0.007 0.000 1.224 415 Q HN 0.621 nan 8.270 nan 0.000 0.422 416 N N 1.306 120.068 118.700 0.102 0.000 2.727 416 N HA -0.206 4.534 4.740 0.000 0.000 0.249 416 N C -1.323 174.333 175.510 0.243 0.000 1.048 416 N CA 0.741 53.866 53.050 0.125 0.000 0.714 416 N CB -0.637 37.910 38.487 0.101 0.000 0.959 416 N HN 0.686 nan 8.380 nan 0.000 0.544 417 W N 1.773 123.065 121.300 -0.012 0.000 2.387 417 W HA 0.186 4.846 4.660 0.000 0.000 0.285 417 W C 0.011 176.540 176.519 0.017 0.000 1.011 417 W CA -0.254 57.090 57.345 -0.000 0.000 1.576 417 W CB 0.504 29.959 29.460 -0.009 0.000 1.540 417 W HN 0.063 nan 8.180 nan 0.000 0.383 418 T N -1.237 113.170 114.554 -0.246 0.000 2.816 418 T HA 0.195 4.545 4.350 0.000 0.000 0.282 418 T C 1.073 175.556 174.700 -0.362 0.000 0.993 418 T CA -0.510 61.463 62.100 -0.211 0.000 0.994 418 T CB 1.918 70.699 68.868 -0.144 0.000 1.025 418 T HN 0.053 nan 8.240 nan 0.000 0.529 419 V N 1.183 120.981 119.914 -0.194 0.000 2.407 419 V HA -0.109 4.011 4.120 0.000 0.000 0.248 419 V C 2.720 178.688 176.094 -0.210 0.000 1.055 419 V CA 1.931 64.129 62.300 -0.171 0.000 1.049 419 V CB -1.131 30.645 31.823 -0.078 0.000 0.662 419 V HN 0.836 nan 8.190 nan 0.000 0.455 420 E N 0.107 120.195 120.200 -0.185 0.000 2.077 420 E HA -0.198 4.152 4.350 0.000 0.000 0.193 420 E C 2.315 178.781 176.600 -0.224 0.000 0.989 420 E CA 1.217 57.521 56.400 -0.161 0.000 0.800 420 E CB -0.396 29.235 29.700 -0.115 0.000 0.746 420 E HN 0.492 nan 8.360 nan 0.000 0.452 421 R N 0.287 120.583 120.500 -0.340 0.000 2.081 421 R HA -0.136 4.204 4.340 0.000 0.000 0.235 421 R C 2.200 178.157 176.300 -0.570 0.000 1.131 421 R CA 1.052 56.886 56.100 -0.442 0.000 0.960 421 R CB -0.325 29.641 30.300 -0.557 0.000 0.856 421 R HN 0.229 nan 8.270 nan 0.000 0.436 422 L N 1.101 121.882 121.223 -0.737 0.000 2.042 422 L HA -0.144 4.196 4.340 0.000 0.000 0.210 422 L C 1.936 178.739 176.870 -0.112 0.000 1.076 422 L CA 1.697 56.278 54.840 -0.431 0.000 0.749 422 L CB -0.425 41.495 42.059 -0.231 0.000 0.893 422 L HN 0.247 nan 8.230 nan 0.000 0.432 423 L N -0.750 120.400 121.223 -0.121 0.000 2.079 423 L HA -0.245 4.095 4.340 0.000 0.000 0.210 423 L C 2.699 179.575 176.870 0.010 0.000 1.081 423 L CA 1.801 56.621 54.840 -0.034 0.000 0.752 423 L CB -0.743 41.282 42.059 -0.056 0.000 0.896 423 L HN 0.538 nan 8.230 nan 0.000 0.433 424 Q N 0.188 119.959 119.800 -0.050 0.000 2.046 424 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 424 Q C 2.334 178.334 176.000 -0.001 0.000 0.975 424 Q CA 1.684 57.469 55.803 -0.030 0.000 0.836 424 Q CB -0.020 28.680 28.738 -0.062 0.000 0.896 424 Q HN 0.491 nan 8.270 nan 0.000 0.428 425 A N 0.149 122.969 122.820 0.001 0.000 1.902 425 A HA -0.261 4.060 4.320 0.000 0.000 0.217 425 A C 1.813 179.415 177.584 0.031 0.000 1.181 425 A CA 1.949 54.022 52.037 0.059 0.000 0.623 425 A CB -1.061 18.050 19.000 0.186 0.000 0.818 425 A HN 0.693 nan 8.150 nan 0.000 0.443 426 H N -0.524 118.533 119.070 -0.020 0.000 2.321 426 H HA -0.113 4.443 4.556 0.000 0.000 0.300 426 H C 2.262 177.578 175.328 -0.020 0.000 1.087 426 H CA 2.130 58.157 56.048 -0.034 0.000 1.319 426 H CB -0.162 29.633 29.762 0.055 0.000 1.379 426 H HN 0.426 nan 8.280 nan 0.000 0.501 427 R N 0.171 120.678 120.500 0.012 0.000 2.070 427 R HA -0.166 4.174 4.340 0.000 0.000 0.233 427 R C 2.384 178.648 176.300 -0.060 0.000 1.137 427 R CA 2.084 58.167 56.100 -0.028 0.000 0.945 427 R CB -0.125 30.199 30.300 0.041 0.000 0.845 427 R HN 0.545 nan 8.270 nan 0.000 0.430 428 Q N 0.162 119.945 119.800 -0.028 0.000 2.234 428 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 428 Q C 2.203 178.220 176.000 0.027 0.000 0.980 428 Q CA 1.242 57.045 55.803 0.001 0.000 0.869 428 Q CB -0.028 28.713 28.738 0.007 0.000 0.912 428 Q HN 0.406 nan 8.270 nan 0.000 0.436 429 L N 0.393 121.578 121.223 -0.063 0.000 2.027 429 L HA -0.190 4.150 4.340 0.000 0.000 0.206 429 L C 2.190 179.065 176.870 0.009 0.000 1.074 429 L CA 1.259 56.035 54.840 -0.106 0.000 0.745 429 L CB -0.219 41.538 42.059 -0.504 0.000 0.898 429 L HN 0.236 nan 8.230 nan 0.000 0.433 430 E N -0.159 119.982 120.200 -0.099 0.000 2.106 430 E HA -0.239 4.112 4.350 0.000 0.000 0.192 430 E C 1.977 178.589 176.600 0.021 0.000 0.984 430 E CA 1.014 57.395 56.400 -0.032 0.000 0.806 430 E CB -0.035 29.604 29.700 -0.101 0.000 0.750 430 E HN 0.516 nan 8.360 nan 0.000 0.458 431 E N 0.445 120.656 120.200 0.018 0.000 2.209 431 E HA -0.147 4.204 4.350 0.000 0.000 0.196 431 E C 1.475 178.117 176.600 0.069 0.000 0.993 431 E CA 0.663 57.084 56.400 0.035 0.000 0.819 431 E CB 0.046 29.762 29.700 0.026 0.000 0.745 431 E HN 0.093 nan 8.360 nan 0.000 0.477 432 R N -0.687 119.893 120.500 0.133 0.000 2.427 432 R HA 0.133 4.473 4.340 0.000 0.000 0.262 432 R C 0.513 176.903 176.300 0.149 0.000 0.943 432 R CA 0.417 56.634 56.100 0.195 0.000 1.081 432 R CB 0.945 31.460 30.300 0.358 0.000 1.166 432 R HN 0.169 nan 8.270 nan 0.000 0.534 433 G N 0.640 109.482 108.800 0.070 0.000 2.149 433 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 433 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 433 G C -0.449 174.350 174.900 -0.168 0.000 1.018 433 G CA -0.208 44.860 45.100 -0.054 0.000 0.728 433 G HN 0.269 nan 8.290 nan 0.000 0.508 434 Y N -1.642 118.646 120.300 -0.020 0.000 2.496 434 Y HA 0.726 5.277 4.550 0.000 0.000 0.331 434 Y C 0.437 176.374 175.900 0.061 0.000 1.140 434 Y CA -0.758 57.338 58.100 -0.007 0.000 1.166 434 Y CB 2.353 40.761 38.460 -0.087 0.000 1.249 434 Y HN 0.321 nan 8.280 nan 0.000 0.479 435 V N 3.416 123.509 119.914 0.298 0.000 2.841 435 V HA 0.411 4.531 4.120 0.000 0.000 0.310 435 V C -1.432 174.817 176.094 0.258 0.000 1.090 435 V CA -1.086 61.361 62.300 0.245 0.000 0.930 435 V CB 1.557 33.411 31.823 0.052 0.000 1.014 435 V HN 0.592 nan 8.190 nan 0.000 0.425 436 F N 6.262 126.230 119.950 0.029 0.000 2.495 436 F HA 0.464 4.991 4.527 0.000 0.000 0.365 436 F C 0.829 176.487 175.800 -0.237 0.000 1.090 436 F CA 0.844 58.608 58.000 -0.393 0.000 1.235 436 F CB 1.613 40.420 39.000 -0.321 0.000 1.119 436 F HN 0.390 nan 8.300 nan 0.000 0.562 437 V N 2.458 121.781 119.914 -0.984 0.000 3.398 437 V HA 0.754 4.874 4.120 0.000 0.000 0.298 437 V C 0.455 176.103 176.094 -0.743 0.000 1.496 437 V CA 0.394 62.316 62.300 -0.630 0.000 1.044 437 V CB -0.247 31.420 31.823 -0.260 0.000 0.880 437 V HN 1.304 nan 8.190 nan 0.000 0.443 438 G N -0.515 107.395 108.800 -1.484 0.000 2.362 438 G HA2 0.286 4.246 3.960 0.000 0.000 0.288 438 G HA3 0.286 4.246 3.960 0.000 0.000 0.288 438 G C -1.866 172.726 174.900 -0.513 0.000 1.305 438 G CA -0.613 44.003 45.100 -0.806 0.000 0.910 438 G HN 0.156 nan 8.290 nan 0.000 0.518 439 Y N -0.291 120.015 120.300 0.011 0.000 2.487 439 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 439 Y C 0.290 176.265 175.900 0.124 0.000 1.076 439 Y CA -0.325 57.863 58.100 0.146 0.000 1.115 439 Y CB 2.353 40.926 38.460 0.189 0.000 1.235 439 Y HN 0.820 nan 8.280 nan 0.000 0.468 440 H N 0.357 119.555 119.070 0.214 0.000 2.924 440 H HA 0.578 5.134 4.556 0.000 0.000 0.333 440 H C -0.563 174.828 175.328 0.106 0.000 0.979 440 H CA -0.644 55.448 56.048 0.073 0.000 1.326 440 H CB 1.060 30.835 29.762 0.021 0.000 1.600 440 H HN 0.846 nan 8.280 nan 0.000 0.520 441 G N 2.969 111.607 108.800 -0.270 0.000 2.348 441 G HA2 0.505 4.466 3.960 0.000 0.000 0.312 441 G HA3 0.505 4.466 3.960 0.000 0.000 0.312 441 G C -0.772 173.979 174.900 -0.248 0.000 1.126 441 G CA -0.114 44.904 45.100 -0.137 0.000 0.865 441 G HN 0.687 nan 8.290 nan 0.000 0.474 442 T N -0.076 114.434 114.554 -0.073 0.000 2.661 442 T HA 0.556 4.906 4.350 0.000 0.000 0.305 442 T C -1.132 173.588 174.700 0.034 0.000 1.441 442 T CA -0.642 61.461 62.100 0.004 0.000 0.999 442 T CB 0.414 69.287 68.868 0.009 0.000 1.650 442 T HN 0.701 nan 8.240 nan 0.000 0.489 443 F N 1.298 121.244 119.950 -0.007 0.000 2.370 443 F HA 0.596 5.123 4.527 0.000 0.000 0.319 443 F C 1.585 177.357 175.800 -0.045 0.000 1.129 443 F CA -1.166 56.822 58.000 -0.019 0.000 1.109 443 F CB -0.322 38.678 39.000 0.001 0.000 1.262 443 F HN 0.480 nan 8.300 nan 0.000 0.534 444 L N -0.283 120.997 121.223 0.095 0.000 1.990 444 L HA -0.199 4.142 4.340 0.000 0.000 0.213 444 L C 2.258 179.070 176.870 -0.096 0.000 1.072 444 L CA 1.872 56.712 54.840 -0.000 0.000 0.755 444 L CB -0.722 41.419 42.059 0.136 0.000 0.889 444 L HN 0.677 nan 8.230 nan 0.000 0.432 445 E N 0.266 120.476 120.200 0.016 0.000 2.110 445 E HA -0.158 4.192 4.350 0.000 0.000 0.193 445 E C 2.246 178.703 176.600 -0.238 0.000 0.988 445 E CA 1.271 57.669 56.400 -0.004 0.000 0.804 445 E CB -0.347 29.466 29.700 0.188 0.000 0.745 445 E HN 0.462 nan 8.360 nan 0.000 0.458 446 A N 1.003 123.388 122.820 -0.725 0.000 1.902 446 A HA -0.092 4.228 4.320 0.000 0.000 0.217 446 A C 2.374 179.701 177.584 -0.429 0.000 1.181 446 A CA 1.840 53.441 52.037 -0.725 0.000 0.623 446 A CB -0.859 17.363 19.000 -1.297 0.000 0.818 446 A HN 0.291 nan 8.150 nan 0.000 0.443 447 A N -0.778 121.724 122.820 -0.531 0.000 1.933 447 A HA -0.201 4.119 4.320 0.000 0.000 0.218 447 A C 2.152 179.405 177.584 -0.552 0.000 1.175 447 A CA 2.159 53.768 52.037 -0.712 0.000 0.628 447 A CB -0.528 17.665 19.000 -1.345 0.000 0.814 447 A HN 0.575 nan 8.150 nan 0.000 0.444 448 Q N 0.157 119.801 119.800 -0.261 0.000 2.084 448 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 448 Q C 2.230 178.360 176.000 0.216 0.000 0.978 448 Q CA 2.421 58.365 55.803 0.235 0.000 0.844 448 Q CB -0.588 28.279 28.738 0.215 0.000 0.898 448 Q HN 0.540 nan 8.270 nan 0.000 0.426 449 S N -1.037 114.683 115.700 0.035 0.000 2.368 449 S HA -0.040 4.431 4.470 0.000 0.000 0.224 449 S C 1.841 176.446 174.600 0.008 0.000 1.029 449 S CA 1.165 59.384 58.200 0.032 0.000 0.988 449 S CB -0.290 62.897 63.200 -0.022 0.000 0.838 449 S HN 0.497 nan 8.310 nan 0.000 0.462 450 I N 0.865 121.396 120.570 -0.065 0.000 2.286 450 I HA -0.078 4.092 4.170 0.000 0.000 0.245 450 I C 2.164 178.221 176.117 -0.100 0.000 1.104 450 I CA 0.817 62.053 61.300 -0.106 0.000 1.397 450 I CB -0.218 37.699 38.000 -0.139 0.000 1.072 450 I HN 0.186 nan 8.210 nan 0.000 0.417 451 V N -0.203 119.652 119.914 -0.098 0.000 2.591 451 V HA -0.169 3.951 4.120 0.000 0.000 0.249 451 V C 1.730 177.591 176.094 -0.388 0.000 1.053 451 V CA 1.759 63.912 62.300 -0.244 0.000 1.068 451 V CB -0.409 31.255 31.823 -0.265 0.000 0.689 451 V HN 0.302 nan 8.190 nan 0.000 0.462 452 F N -0.321 119.657 119.950 0.046 0.000 2.712 452 F HA 0.363 4.890 4.527 0.000 0.000 0.297 452 F C 2.081 177.894 175.800 0.020 0.000 1.114 452 F CA 0.733 58.758 58.000 0.042 0.000 1.305 452 F CB 0.240 39.272 39.000 0.054 0.000 1.086 452 F HN 0.153 nan 8.300 nan 0.000 0.599 453 G N -0.539 108.347 108.800 0.144 0.000 2.944 453 G HA2 0.445 4.406 3.960 0.000 0.000 0.220 453 G HA3 0.445 4.406 3.960 0.000 0.000 0.220 453 G C 0.600 175.509 174.900 0.014 0.000 1.100 453 G CA 0.265 45.409 45.100 0.074 0.000 0.780 453 G HN 0.523 nan 8.290 nan 0.000 0.539 454 G N -0.791 107.996 108.800 -0.021 0.000 2.712 454 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 454 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 454 G C -0.357 174.473 174.900 -0.116 0.000 1.321 454 G CA -0.521 44.538 45.100 -0.069 0.000 0.813 454 G HN 0.767 nan 8.290 nan 0.000 0.599 455 V N 1.829 121.627 119.914 -0.195 0.000 2.485 455 V HA 0.457 4.577 4.120 0.000 0.000 0.287 455 V C 0.900 176.912 176.094 -0.138 0.000 1.022 455 V CA 0.513 62.644 62.300 -0.282 0.000 1.067 455 V CB 0.868 32.339 31.823 -0.587 0.000 0.967 455 V HN 0.792 nan 8.190 nan 0.000 0.479 456 R N 3.439 123.867 120.500 -0.121 0.000 2.686 456 R HA 0.719 5.059 4.340 0.000 0.000 0.286 456 R C -0.141 175.906 176.300 -0.422 0.000 0.969 456 R CA -0.273 55.724 56.100 -0.173 0.000 0.898 456 R CB 1.769 31.985 30.300 -0.139 0.000 1.183 456 R HN 0.851 nan 8.270 nan 0.000 0.456 457 A N 3.151 125.564 122.820 -0.679 0.000 2.498 457 A HA 0.434 4.754 4.320 0.000 0.000 0.239 457 A C -0.192 176.874 177.584 -0.865 0.000 1.068 457 A CA 0.213 51.382 52.037 -1.448 0.000 0.766 457 A CB 0.099 18.440 19.000 -1.098 0.000 1.003 457 A HN 0.811 nan 8.150 nan 0.000 0.497 458 R N 0.732 120.723 120.500 -0.849 0.000 2.716 458 R HA 0.590 4.930 4.340 0.000 0.000 0.271 458 R C -0.687 175.544 176.300 -0.115 0.000 1.028 458 R CA -0.441 55.477 56.100 -0.303 0.000 0.883 458 R CB 0.798 31.024 30.300 -0.124 0.000 1.250 458 R HN 0.584 nan 8.270 nan 0.000 0.465 459 S N 0.497 116.182 115.700 -0.026 0.000 2.564 459 S HA 0.132 4.602 4.470 0.000 0.000 0.278 459 S C -0.599 174.070 174.600 0.114 0.000 1.333 459 S CA -0.262 57.968 58.200 0.050 0.000 1.048 459 S CB 0.378 63.596 63.200 0.030 0.000 0.900 459 S HN 0.522 nan 8.310 nan 0.000 0.505 460 Q N 2.547 122.439 119.800 0.153 0.000 2.456 460 Q HA 0.408 4.748 4.340 0.000 0.000 0.283 460 Q C -1.696 174.368 176.000 0.106 0.000 1.084 460 Q CA -1.048 54.844 55.803 0.149 0.000 0.801 460 Q CB 1.016 29.885 28.738 0.219 0.000 1.434 460 Q HN 0.432 nan 8.270 nan 0.000 0.419 461 D N 2.212 122.651 120.400 0.065 0.000 2.508 461 D HA 0.382 5.022 4.640 0.000 0.000 0.224 461 D C -1.061 175.263 176.300 0.041 0.000 1.171 461 D CA 0.026 54.054 54.000 0.046 0.000 1.006 461 D CB -0.326 40.489 40.800 0.025 0.000 1.073 461 D HN 0.462 nan 8.370 nan 0.000 0.513 462 L N 0.376 121.646 121.223 0.078 0.000 3.064 462 L HA 0.486 4.826 4.340 0.000 0.000 0.282 462 L C -0.544 176.413 176.870 0.144 0.000 1.045 462 L CA -1.199 53.702 54.840 0.101 0.000 0.986 462 L CB 0.147 42.271 42.059 0.108 0.000 1.571 462 L HN -0.236 nan 8.230 nan 0.000 0.377 463 D N 0.369 120.889 120.400 0.200 0.000 2.390 463 D HA 0.540 5.180 4.640 0.000 0.000 0.249 463 D C 1.233 177.641 176.300 0.180 0.000 1.144 463 D CA 0.755 54.869 54.000 0.190 0.000 0.880 463 D CB 2.017 42.958 40.800 0.235 0.000 1.182 463 D HN 0.908 nan 8.370 nan 0.000 0.451 464 A N 4.368 127.253 122.820 0.108 0.000 2.009 464 A HA -0.236 4.084 4.320 0.000 0.000 0.222 464 A C 2.220 179.830 177.584 0.044 0.000 1.175 464 A CA 1.979 54.069 52.037 0.089 0.000 0.651 464 A CB -1.018 18.013 19.000 0.052 0.000 0.815 464 A HN 0.810 nan 8.150 nan 0.000 0.459 465 I N -5.757 114.776 120.570 -0.063 0.000 2.916 465 I HA -0.067 4.103 4.170 0.000 0.000 0.267 465 I C 1.520 177.394 176.117 -0.406 0.000 1.263 465 I CA 0.873 62.002 61.300 -0.286 0.000 1.471 465 I CB -0.293 37.423 38.000 -0.473 0.000 1.089 465 I HN 0.420 nan 8.210 nan 0.000 0.468 466 W N 2.882 124.218 121.300 0.059 0.000 2.991 466 W HA 0.300 4.960 4.660 0.000 0.000 0.391 466 W C 0.740 177.326 176.519 0.111 0.000 1.054 466 W CA -0.931 56.454 57.345 0.066 0.000 1.856 466 W CB 0.277 29.798 29.460 0.101 0.000 1.132 466 W HN -0.005 nan 8.180 nan 0.000 0.601 467 R N 1.033 121.699 120.500 0.276 0.000 2.543 467 R HA 0.689 5.029 4.340 0.000 0.000 0.277 467 R C 0.366 176.667 176.300 0.002 0.000 1.074 467 R CA 0.669 56.951 56.100 0.302 0.000 1.076 467 R CB 0.678 31.227 30.300 0.415 0.000 0.993 467 R HN 0.028 nan 8.270 nan 0.000 0.459 468 G N 1.388 109.996 108.800 -0.322 0.000 2.327 468 G HA2 0.178 4.138 3.960 0.000 0.000 0.291 468 G HA3 0.178 4.138 3.960 0.000 0.000 0.291 468 G C -2.055 172.175 174.900 -1.117 0.000 1.290 468 G CA -0.916 43.447 45.100 -1.229 0.000 0.857 468 G HN 0.485 nan 8.290 nan 0.000 0.520 469 F N 1.333 120.544 119.950 -1.232 0.000 2.391 469 F HA 0.736 5.263 4.527 0.000 0.000 0.359 469 F C -0.698 174.899 175.800 -0.339 0.000 1.122 469 F CA -1.256 56.344 58.000 -0.667 0.000 1.120 469 F CB 0.656 39.332 39.000 -0.541 0.000 1.142 469 F HN 0.346 nan 8.300 nan 0.000 0.483 470 Y N 7.317 127.233 120.300 -0.639 0.000 2.327 470 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 470 Y C 0.396 176.026 175.900 -0.450 0.000 1.035 470 Y CA -0.615 57.219 58.100 -0.444 0.000 1.165 470 Y CB 0.767 39.011 38.460 -0.360 0.000 1.181 470 Y HN 0.512 nan 8.280 nan 0.000 0.494 471 I N -0.081 120.387 120.570 -0.170 0.000 3.264 471 I HA 1.058 5.229 4.170 0.000 0.000 0.315 471 I C -1.288 174.825 176.117 -0.007 0.000 1.154 471 I CA -1.473 59.783 61.300 -0.072 0.000 0.962 471 I CB 2.443 40.419 38.000 -0.039 0.000 1.265 471 I HN 0.494 nan 8.210 nan 0.000 0.463 472 A N 1.054 123.916 122.820 0.069 0.000 2.455 472 A HA 0.685 5.005 4.320 0.000 0.000 0.300 472 A C 0.429 178.120 177.584 0.179 0.000 1.040 472 A CA -0.102 52.000 52.037 0.109 0.000 0.697 472 A CB 1.339 20.413 19.000 0.124 0.000 1.265 472 A HN 1.084 nan 8.150 nan 0.000 0.407 473 G N 0.335 109.226 108.800 0.152 0.000 2.408 473 G HA2 -0.037 3.924 3.960 0.000 0.000 0.217 473 G HA3 -0.037 3.924 3.960 0.000 0.000 0.217 473 G C 0.371 175.453 174.900 0.302 0.000 1.150 473 G CA 1.147 46.364 45.100 0.195 0.000 0.776 473 G HN 0.731 nan 8.290 nan 0.000 0.542 474 D N 0.650 121.164 120.400 0.191 0.000 2.336 474 D HA 0.207 4.848 4.640 0.000 0.000 0.249 474 D C -0.948 175.381 176.300 0.049 0.000 1.213 474 D CA -2.502 51.569 54.000 0.117 0.000 0.870 474 D CB 1.820 42.660 40.800 0.066 0.000 1.076 474 D HN 0.046 nan 8.370 nan 0.000 0.483 475 P HA -0.151 nan 4.420 nan 0.000 0.219 475 P C 1.003 178.219 177.300 -0.139 0.000 1.146 475 P CA 0.770 63.589 63.100 -0.469 0.000 0.808 475 P CB 0.201 31.323 31.700 -0.963 0.000 0.779 476 A N -0.193 122.569 122.820 -0.097 0.000 1.972 476 A HA -0.158 4.162 4.320 0.000 0.000 0.219 476 A C 2.177 179.781 177.584 0.033 0.000 1.169 476 A CA 1.359 53.359 52.037 -0.062 0.000 0.635 476 A CB -1.443 17.504 19.000 -0.090 0.000 0.810 476 A HN 0.191 nan 8.150 nan 0.000 0.446 477 L N -0.391 120.865 121.223 0.055 0.000 2.023 477 L HA 0.096 4.436 4.340 0.000 0.000 0.205 477 L C 2.606 179.590 176.870 0.190 0.000 1.073 477 L CA 2.204 57.106 54.840 0.105 0.000 0.745 477 L CB -0.947 41.182 42.059 0.118 0.000 0.900 477 L HN 0.279 nan 8.230 nan 0.000 0.435 478 A N -1.560 121.377 122.820 0.194 0.000 2.019 478 A HA -0.281 4.039 4.320 0.000 0.000 0.219 478 A C 2.282 179.986 177.584 0.199 0.000 1.164 478 A CA 1.642 53.816 52.037 0.229 0.000 0.644 478 A CB -1.233 17.871 19.000 0.174 0.000 0.805 478 A HN 0.673 nan 8.150 nan 0.000 0.449 479 Y N 0.764 121.072 120.300 0.014 0.000 2.224 479 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 479 Y C 2.350 178.216 175.900 -0.057 0.000 1.146 479 Y CA 1.385 59.472 58.100 -0.023 0.000 1.182 479 Y CB -0.529 37.898 38.460 -0.055 0.000 0.983 479 Y HN 0.270 nan 8.280 nan 0.000 0.524 480 G N -1.682 107.118 108.800 -0.001 0.000 2.498 480 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 480 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 480 G C 0.808 175.453 174.900 -0.424 0.000 1.119 480 G CA 0.844 45.798 45.100 -0.244 0.000 0.766 480 G HN 0.549 nan 8.290 nan 0.000 0.552 481 Y N -0.022 120.221 120.300 -0.095 0.000 2.458 481 Y HA 0.489 5.039 4.550 0.000 0.000 0.256 481 Y C 1.942 177.770 175.900 -0.119 0.000 1.159 481 Y CA -0.437 57.598 58.100 -0.109 0.000 1.261 481 Y CB 0.398 38.770 38.460 -0.147 0.000 1.119 481 Y HN 0.155 nan 8.280 nan 0.000 0.524 482 A N 2.066 124.841 122.820 -0.076 0.000 3.063 482 A HA 0.393 4.713 4.320 0.000 0.000 0.263 482 A C 0.183 177.701 177.584 -0.110 0.000 1.736 482 A CA -0.019 51.949 52.037 -0.116 0.000 1.408 482 A CB -1.170 17.688 19.000 -0.235 0.000 1.108 482 A HN 0.527 nan 8.150 nan 0.000 0.621 483 Q N -0.507 119.292 119.800 -0.002 0.000 2.702 483 Q HA 0.247 4.587 4.340 0.000 0.000 0.289 483 Q C -1.937 174.099 176.000 0.059 0.000 0.923 483 Q CA -1.099 54.709 55.803 0.008 0.000 0.787 483 Q CB 0.434 29.141 28.738 -0.052 0.000 1.476 483 Q HN 0.180 nan 8.270 nan 0.000 0.402 484 D N 1.560 121.973 120.400 0.023 0.000 2.455 484 D HA -0.005 4.635 4.640 0.000 0.000 0.241 484 D C 0.475 176.728 176.300 -0.078 0.000 1.138 484 D CA 0.311 54.276 54.000 -0.059 0.000 0.877 484 D CB 1.020 41.781 40.800 -0.065 0.000 1.187 484 D HN 0.426 nan 8.370 nan 0.000 0.451 485 Q N 1.075 120.791 119.800 -0.140 0.000 2.402 485 Q HA 0.088 4.429 4.340 0.000 0.000 0.206 485 Q C 0.037 175.980 176.000 -0.094 0.000 0.919 485 Q CA 0.624 56.372 55.803 -0.091 0.000 0.923 485 Q CB 0.898 29.588 28.738 -0.079 0.000 1.048 485 Q HN 0.553 nan 8.270 nan 0.000 0.515 486 E N 1.289 121.412 120.200 -0.128 0.000 2.272 486 E HA 0.314 4.665 4.350 0.000 0.000 0.269 486 E C -2.492 174.058 176.600 -0.084 0.000 0.877 486 E CA -2.037 54.305 56.400 -0.096 0.000 0.755 486 E CB 2.605 32.245 29.700 -0.101 0.000 1.192 486 E HN -0.062 nan 8.360 nan 0.000 0.422 487 P HA -0.020 nan 4.420 nan 0.000 0.270 487 P C -0.525 176.752 177.300 -0.040 0.000 1.223 487 P CA -0.150 62.925 63.100 -0.041 0.000 0.785 487 P CB 0.773 32.456 31.700 -0.029 0.000 0.923 488 D N 0.719 121.102 120.400 -0.029 0.000 2.403 488 D HA 0.080 4.721 4.640 0.000 0.000 0.278 488 D C 1.382 177.673 176.300 -0.016 0.000 1.230 488 D CA -0.214 53.773 54.000 -0.022 0.000 1.062 488 D CB -0.484 40.309 40.800 -0.012 0.000 1.119 488 D HN 0.287 nan 8.370 nan 0.000 0.557 489 A N -0.480 122.334 122.820 -0.011 0.000 1.940 489 A HA -0.193 4.128 4.320 0.000 0.000 0.219 489 A C 2.213 179.793 177.584 -0.007 0.000 1.176 489 A CA 1.609 53.642 52.037 -0.008 0.000 0.631 489 A CB -0.604 18.393 19.000 -0.004 0.000 0.814 489 A HN 0.562 nan 8.150 nan 0.000 0.446 490 R N -1.853 118.644 120.500 -0.005 0.000 2.300 490 R HA 0.307 4.648 4.340 0.000 0.000 0.199 490 R C 1.111 177.408 176.300 -0.005 0.000 0.920 490 R CA 0.574 56.672 56.100 -0.003 0.000 1.046 490 R CB 0.156 30.456 30.300 -0.000 0.000 0.984 490 R HN 0.687 nan 8.270 nan 0.000 0.493 491 G N 1.928 110.724 108.800 -0.008 0.000 2.134 491 G HA2 -0.306 3.655 3.960 0.000 0.000 0.209 491 G HA3 -0.306 3.655 3.960 0.000 0.000 0.209 491 G C -0.108 174.786 174.900 -0.009 0.000 0.993 491 G CA -0.120 44.974 45.100 -0.010 0.000 0.669 491 G HN 0.362 nan 8.290 nan 0.000 0.519 492 R N 0.366 120.861 120.500 -0.007 0.000 2.389 492 R HA 0.538 4.878 4.340 0.000 0.000 0.295 492 R C -0.091 176.204 176.300 -0.009 0.000 1.075 492 R CA -0.304 55.794 56.100 -0.003 0.000 1.005 492 R CB 0.253 30.554 30.300 0.003 0.000 0.987 492 R HN 0.063 nan 8.270 nan 0.000 0.452 493 I N 5.931 126.497 120.570 -0.007 0.000 2.437 493 I HA 0.296 4.467 4.170 0.000 0.000 0.279 493 I C 0.045 176.162 176.117 -0.001 0.000 1.028 493 I CA -0.587 60.706 61.300 -0.011 0.000 1.142 493 I CB 1.227 39.217 38.000 -0.017 0.000 1.266 493 I HN 0.754 nan 8.210 nan 0.000 0.461 494 R N 4.386 124.891 120.500 0.008 0.000 2.500 494 R HA 0.279 4.619 4.340 0.000 0.000 0.275 494 R C 0.351 176.664 176.300 0.021 0.000 1.051 494 R CA -0.729 55.385 56.100 0.024 0.000 1.088 494 R CB 0.784 31.111 30.300 0.045 0.000 1.063 494 R HN 0.549 nan 8.270 nan 0.000 0.511 495 N N 0.630 119.342 118.700 0.021 0.000 2.508 495 N HA 0.047 4.787 4.740 0.000 0.000 0.264 495 N C 0.073 175.595 175.510 0.021 0.000 1.216 495 N CA -0.151 52.898 53.050 -0.001 0.000 0.943 495 N CB 0.920 39.409 38.487 0.003 0.000 1.113 495 N HN 0.639 nan 8.380 nan 0.000 0.447 496 G N -0.128 108.664 108.800 -0.013 0.000 2.882 496 G HA2 0.651 4.611 3.960 0.000 0.000 0.164 496 G HA3 0.651 4.611 3.960 0.000 0.000 0.164 496 G C -1.135 173.769 174.900 0.007 0.000 1.429 496 G CA -0.147 44.964 45.100 0.018 0.000 1.059 496 G HN 0.900 nan 8.290 nan 0.000 0.581 497 A N -1.394 121.417 122.820 -0.014 0.000 2.549 497 A HA 0.658 4.978 4.320 0.000 0.000 0.297 497 A C -1.123 176.484 177.584 0.038 0.000 1.061 497 A CA -0.518 51.541 52.037 0.037 0.000 0.690 497 A CB 1.201 20.245 19.000 0.074 0.000 1.287 497 A HN 0.529 nan 8.150 nan 0.000 0.402 498 L N 2.137 123.433 121.223 0.121 0.000 2.312 498 L HA 0.535 4.875 4.340 0.000 0.000 0.281 498 L C -0.792 176.231 176.870 0.255 0.000 1.070 498 L CA -0.371 54.588 54.840 0.198 0.000 0.805 498 L CB 1.082 43.290 42.059 0.249 0.000 1.174 498 L HN 0.620 nan 8.230 nan 0.000 0.434 499 L N 3.886 125.284 121.223 0.291 0.000 2.354 499 L HA 0.574 4.914 4.340 0.000 0.000 0.269 499 L C -0.392 176.652 176.870 0.291 0.000 1.005 499 L CA -0.852 54.140 54.840 0.253 0.000 0.819 499 L CB 2.121 44.294 42.059 0.189 0.000 1.311 499 L HN 0.544 nan 8.230 nan 0.000 0.423 500 R N 1.306 121.945 120.500 0.232 0.000 2.294 500 R HA 0.582 4.922 4.340 0.000 0.000 0.319 500 R C -1.113 175.285 176.300 0.162 0.000 0.984 500 R CA -0.667 55.547 56.100 0.190 0.000 0.861 500 R CB 2.051 32.511 30.300 0.265 0.000 1.104 500 R HN 0.281 nan 8.270 nan 0.000 0.451 501 V N 4.595 124.478 119.914 -0.053 0.000 2.398 501 V HA 0.344 4.464 4.120 0.000 0.000 0.286 501 V C -0.861 175.082 176.094 -0.251 0.000 1.026 501 V CA -0.679 61.590 62.300 -0.051 0.000 0.868 501 V CB 0.798 32.627 31.823 0.010 0.000 0.982 501 V HN 0.593 nan 8.190 nan 0.000 0.443 502 Y N 3.263 123.577 120.300 0.023 0.000 2.468 502 Y HA 0.758 5.308 4.550 0.000 0.000 0.342 502 Y C 0.180 176.133 175.900 0.088 0.000 1.021 502 Y CA -0.913 57.219 58.100 0.053 0.000 1.079 502 Y CB 2.243 40.715 38.460 0.021 0.000 1.226 502 Y HN 0.531 nan 8.280 nan 0.000 0.460 503 V N -0.613 119.470 119.914 0.282 0.000 3.001 503 V HA 0.742 4.863 4.120 0.000 0.000 0.314 503 V C -3.039 173.157 176.094 0.170 0.000 1.099 503 V CA -3.482 58.962 62.300 0.240 0.000 0.989 503 V CB 1.966 33.898 31.823 0.183 0.000 1.040 503 V HN 0.463 nan 8.190 nan 0.000 0.434 504 P HA 0.321 nan 4.420 nan 0.000 0.268 504 P C 0.467 177.667 177.300 -0.167 0.000 1.204 504 P CA -0.055 62.813 63.100 -0.387 0.000 0.768 504 P CB 0.452 31.965 31.700 -0.312 0.000 0.842 505 R N 1.639 122.030 120.500 -0.182 0.000 2.200 505 R HA -0.111 4.230 4.340 0.000 0.000 0.234 505 R C 1.867 178.128 176.300 -0.064 0.000 1.127 505 R CA 1.783 57.824 56.100 -0.098 0.000 0.989 505 R CB -0.631 29.619 30.300 -0.083 0.000 0.869 505 R HN 0.595 nan 8.270 nan 0.000 0.459 506 S N 0.202 115.857 115.700 -0.075 0.000 2.500 506 S HA -0.106 4.364 4.470 0.000 0.000 0.239 506 S C 1.815 176.422 174.600 0.013 0.000 0.989 506 S CA 1.204 59.383 58.200 -0.034 0.000 0.951 506 S CB -0.062 63.110 63.200 -0.047 0.000 0.759 506 S HN 0.341 nan 8.310 nan 0.000 0.523 507 S N 0.812 116.540 115.700 0.046 0.000 2.535 507 S HA 0.297 4.768 4.470 0.000 0.000 0.214 507 S C 1.533 176.296 174.600 0.272 0.000 0.980 507 S CA -0.294 57.994 58.200 0.147 0.000 0.907 507 S CB -0.633 62.689 63.200 0.203 0.000 0.790 507 S HN 0.477 nan 8.310 nan 0.000 0.510 508 L N 1.230 122.535 121.223 0.137 0.000 2.131 508 L HA 0.027 4.367 4.340 0.000 0.000 0.210 508 L C -0.843 176.104 176.870 0.127 0.000 1.092 508 L CA 1.011 55.913 54.840 0.103 0.000 0.759 508 L CB -1.603 40.425 42.059 -0.052 0.000 0.903 508 L HN 0.270 nan 8.230 nan 0.000 0.435 509 P HA -0.112 nan 4.420 nan 0.000 0.228 509 P C 1.193 178.463 177.300 -0.051 0.000 1.151 509 P CA 1.268 64.368 63.100 0.001 0.000 0.770 509 P CB -0.105 31.612 31.700 0.028 0.000 0.786 510 G N -2.391 106.431 108.800 0.037 0.000 3.088 510 G HA2 0.074 4.034 3.960 0.000 0.000 0.217 510 G HA3 0.074 4.034 3.960 0.000 0.000 0.217 510 G C -0.137 174.646 174.900 -0.195 0.000 1.159 510 G CA -0.095 45.010 45.100 0.008 0.000 0.760 510 G HN 0.114 nan 8.290 nan 0.000 0.550 511 F N 0.876 120.589 119.950 -0.394 0.000 2.411 511 F HA 0.607 5.134 4.527 0.000 0.000 0.355 511 F C -0.279 175.157 175.800 -0.607 0.000 1.117 511 F CA -0.945 56.802 58.000 -0.423 0.000 1.139 511 F CB 0.997 39.791 39.000 -0.343 0.000 1.120 511 F HN -0.021 nan 8.300 nan 0.000 0.493 512 Y N 1.641 121.883 120.300 -0.096 0.000 2.570 512 Y HA 0.723 5.274 4.550 0.000 0.000 0.345 512 Y C -0.304 175.580 175.900 -0.026 0.000 1.014 512 Y CA -1.445 56.646 58.100 -0.015 0.000 1.063 512 Y CB 1.951 40.384 38.460 -0.045 0.000 1.272 512 Y HN 0.478 nan 8.280 nan 0.000 0.477 513 R N -0.513 120.123 120.500 0.227 0.000 2.854 513 R HA 0.920 5.260 4.340 0.000 0.000 0.271 513 R C -1.318 175.058 176.300 0.126 0.000 0.994 513 R CA -0.886 55.315 56.100 0.168 0.000 0.945 513 R CB 2.203 32.638 30.300 0.224 0.000 1.194 513 R HN 0.618 nan 8.270 nan 0.000 0.476 514 T N -0.915 113.693 114.554 0.089 0.000 2.853 514 T HA 0.273 4.623 4.350 0.000 0.000 0.311 514 T C -0.081 174.649 174.700 0.051 0.000 1.307 514 T CA -0.701 61.437 62.100 0.064 0.000 1.019 514 T CB 1.966 70.864 68.868 0.050 0.000 1.264 514 T HN 0.566 nan 8.240 nan 0.000 0.497 515 S N 1.516 117.240 115.700 0.040 0.000 2.501 515 S HA 0.308 4.779 4.470 0.000 0.000 0.220 515 S C 0.913 175.524 174.600 0.019 0.000 0.997 515 S CA -0.154 58.064 58.200 0.030 0.000 0.919 515 S CB -0.298 62.918 63.200 0.027 0.000 0.778 515 S HN 0.514 nan 8.310 nan 0.000 0.523 516 L N 1.788 123.022 121.223 0.018 0.000 2.476 516 L HA 0.139 4.479 4.340 0.000 0.000 0.264 516 L C 0.488 177.351 176.870 -0.012 0.000 1.224 516 L CA -0.028 54.817 54.840 0.008 0.000 0.821 516 L CB 0.073 42.145 42.059 0.021 0.000 1.101 516 L HN -0.006 nan 8.230 nan 0.000 0.488 517 T N 3.053 117.588 114.554 -0.031 0.000 2.794 517 T HA 0.371 4.721 4.350 0.000 0.000 0.296 517 T C 0.282 174.898 174.700 -0.140 0.000 0.949 517 T CA -0.448 61.611 62.100 -0.069 0.000 1.101 517 T CB 0.280 69.110 68.868 -0.063 0.000 0.905 517 T HN 0.231 nan 8.240 nan 0.000 0.516 518 L N 2.011 123.111 121.223 -0.205 0.000 2.475 518 L HA 0.440 4.780 4.340 0.000 0.000 0.253 518 L C 1.382 177.817 176.870 -0.725 0.000 1.198 518 L CA -0.676 53.903 54.840 -0.436 0.000 0.814 518 L CB -0.101 41.763 42.059 -0.325 0.000 1.134 518 L HN 0.867 nan 8.230 nan 0.000 0.478 519 A N 0.239 122.068 122.820 -1.650 0.000 2.860 519 A HA -0.035 4.285 4.320 0.000 0.000 0.267 519 A C 0.206 177.261 177.584 -0.882 0.000 1.421 519 A CA 0.864 51.829 52.037 -1.787 0.000 0.831 519 A CB -2.070 16.468 19.000 -0.770 0.000 1.041 519 A HN 1.073 nan 8.150 nan 0.000 0.623 520 A N -1.043 121.464 122.820 -0.522 0.000 2.449 520 A HA 0.830 5.151 4.320 0.000 0.000 0.302 520 A C -1.023 176.689 177.584 0.213 0.000 1.048 520 A CA -1.100 50.901 52.037 -0.059 0.000 0.708 520 A CB 1.075 20.028 19.000 -0.079 0.000 1.274 520 A HN 0.195 nan 8.150 nan 0.000 0.410 521 P HA -0.159 nan 4.420 nan 0.000 0.222 521 P C 0.403 177.789 177.300 0.143 0.000 1.142 521 P CA 1.347 64.569 63.100 0.203 0.000 0.788 521 P CB 0.326 32.101 31.700 0.125 0.000 0.767 522 E N -0.727 119.537 120.200 0.107 0.000 2.502 522 E HA 0.144 4.494 4.350 0.000 0.000 0.194 522 E C 1.742 178.393 176.600 0.085 0.000 1.062 522 E CA 0.541 56.985 56.400 0.072 0.000 0.867 522 E CB -0.333 29.392 29.700 0.041 0.000 0.888 522 E HN 0.264 nan 8.360 nan 0.000 0.510 523 A N -0.012 122.897 122.820 0.148 0.000 2.287 523 A HA 0.519 4.840 4.320 0.000 0.000 0.214 523 A C 2.037 179.774 177.584 0.254 0.000 1.228 523 A CA 0.498 52.636 52.037 0.168 0.000 0.939 523 A CB 0.036 19.114 19.000 0.129 0.000 0.992 523 A HN 0.215 nan 8.150 nan 0.000 0.502 524 A N 0.348 123.354 122.820 0.310 0.000 1.883 524 A HA 0.056 4.376 4.320 0.000 0.000 0.217 524 A C 2.310 179.882 177.584 -0.020 0.000 1.186 524 A CA 2.151 54.251 52.037 0.104 0.000 0.624 524 A CB -1.330 17.672 19.000 0.003 0.000 0.822 524 A HN 0.806 nan 8.150 nan 0.000 0.444 525 G N -0.624 108.179 108.800 0.005 0.000 2.418 525 G HA2 -0.249 3.712 3.960 0.000 0.000 0.217 525 G HA3 -0.249 3.712 3.960 0.000 0.000 0.217 525 G C 1.479 176.356 174.900 -0.039 0.000 1.158 525 G CA 1.424 46.507 45.100 -0.028 0.000 0.771 525 G HN 0.592 nan 8.290 nan 0.000 0.545 526 E N 0.077 120.271 120.200 -0.009 0.000 2.152 526 E HA -0.021 4.329 4.350 0.000 0.000 0.192 526 E C 2.532 179.099 176.600 -0.054 0.000 0.983 526 E CA 0.628 57.016 56.400 -0.021 0.000 0.818 526 E CB -0.260 29.445 29.700 0.008 0.000 0.758 526 E HN 0.192 nan 8.360 nan 0.000 0.467 527 V N 0.947 120.839 119.914 -0.038 0.000 2.358 527 V HA -0.190 3.930 4.120 0.000 0.000 0.246 527 V C 1.966 177.927 176.094 -0.221 0.000 1.047 527 V CA 2.086 64.332 62.300 -0.091 0.000 1.035 527 V CB -0.462 31.364 31.823 0.005 0.000 0.658 527 V HN 0.299 nan 8.190 nan 0.000 0.452 528 E N -0.278 119.792 120.200 -0.218 0.000 2.204 528 E HA -0.225 4.125 4.350 0.000 0.000 0.195 528 E C 2.369 178.822 176.600 -0.246 0.000 0.990 528 E CA 0.835 57.072 56.400 -0.272 0.000 0.821 528 E CB -0.124 29.453 29.700 -0.206 0.000 0.750 528 E HN 0.449 nan 8.360 nan 0.000 0.477 529 R N 0.733 121.122 120.500 -0.186 0.000 2.073 529 R HA -0.069 4.271 4.340 0.000 0.000 0.229 529 R C 2.206 178.370 176.300 -0.226 0.000 1.120 529 R CA 0.746 56.751 56.100 -0.159 0.000 0.967 529 R CB -0.027 30.213 30.300 -0.100 0.000 0.862 529 R HN 0.147 nan 8.270 nan 0.000 0.436 530 L N 1.104 122.149 121.223 -0.296 0.000 2.056 530 L HA -0.112 4.228 4.340 0.000 0.000 0.207 530 L C 2.391 178.727 176.870 -0.890 0.000 1.078 530 L CA 1.170 55.718 54.840 -0.488 0.000 0.749 530 L CB -0.353 41.455 42.059 -0.418 0.000 0.901 530 L HN 0.351 nan 8.230 nan 0.000 0.433 531 I N -3.128 116.997 120.570 -0.742 0.000 3.578 531 I HA 0.260 4.430 4.170 0.000 0.000 0.295 531 I C 1.324 177.197 176.117 -0.407 0.000 1.280 531 I CA 0.656 61.542 61.300 -0.690 0.000 1.347 531 I CB -0.439 37.186 38.000 -0.625 0.000 1.051 531 I HN 0.298 nan 8.210 nan 0.000 0.460 532 G N 2.575 111.178 108.800 -0.328 0.000 2.160 532 G HA2 -0.304 3.657 3.960 0.000 0.000 0.251 532 G HA3 -0.304 3.657 3.960 0.000 0.000 0.251 532 G C 0.056 174.939 174.900 -0.028 0.000 1.008 532 G CA 0.776 45.795 45.100 -0.135 0.000 0.724 532 G HN 1.099 nan 8.290 nan 0.000 0.514 533 H N -3.822 115.178 119.070 -0.117 0.000 3.024 533 H HA 0.656 5.212 4.556 0.000 0.000 0.324 533 H C -3.343 171.915 175.328 -0.116 0.000 1.347 533 H CA -1.682 54.307 56.048 -0.098 0.000 1.182 533 H CB 0.139 29.853 29.762 -0.081 0.000 1.889 533 H HN 0.084 nan 8.280 nan 0.000 0.528 534 P HA 0.074 nan 4.420 nan 0.000 0.269 534 P C 0.143 177.442 177.300 -0.002 0.000 1.209 534 P CA -0.320 62.761 63.100 -0.031 0.000 0.776 534 P CB 0.653 32.345 31.700 -0.013 0.000 0.876 535 L N 3.763 124.891 121.223 -0.158 0.000 2.492 535 L HA 0.142 4.482 4.340 0.000 0.000 0.280 535 L C -1.331 175.482 176.870 -0.094 0.000 1.240 535 L CA -1.302 53.419 54.840 -0.200 0.000 0.831 535 L CB -0.510 41.289 42.059 -0.434 0.000 1.100 535 L HN 0.346 nan 8.230 nan 0.000 0.505 536 P HA 0.214 nan 4.420 nan 0.000 0.279 536 P C -0.734 176.570 177.300 0.005 0.000 1.276 536 P CA -0.686 62.362 63.100 -0.087 0.000 0.801 536 P CB 0.778 32.471 31.700 -0.013 0.000 1.127 537 L N 0.563 121.762 121.223 -0.040 0.000 2.483 537 L HA 0.096 4.436 4.340 0.000 0.000 0.276 537 L C 1.906 178.802 176.870 0.043 0.000 1.213 537 L CA 0.030 54.870 54.840 0.000 0.000 0.843 537 L CB -0.082 41.913 42.059 -0.107 0.000 1.107 537 L HN 0.405 nan 8.230 nan 0.000 0.487 538 R N 2.044 122.585 120.500 0.068 0.000 2.314 538 R HA 0.360 4.701 4.340 0.000 0.000 0.121 538 R C 0.449 176.747 176.300 -0.003 0.000 1.756 538 R CA -0.246 55.864 56.100 0.017 0.000 1.493 538 R CB -0.265 30.000 30.300 -0.059 0.000 1.271 538 R HN 0.417 nan 8.270 nan 0.000 0.460 539 L N 3.373 124.594 121.223 -0.004 0.000 2.968 539 L HA 0.144 4.484 4.340 0.000 0.000 0.235 539 L C -0.956 175.896 176.870 -0.031 0.000 1.323 539 L CA -0.196 54.637 54.840 -0.013 0.000 1.159 539 L CB -0.699 41.361 42.059 0.001 0.000 1.523 539 L HN 0.414 nan 8.230 nan 0.000 0.468 540 D N -1.047 119.302 120.400 -0.084 0.000 2.615 540 D HA 0.758 5.398 4.640 0.000 0.000 0.267 540 D C -0.890 175.195 176.300 -0.358 0.000 1.236 540 D CA -0.638 53.264 54.000 -0.164 0.000 0.839 540 D CB 1.622 42.440 40.800 0.030 0.000 1.380 540 D HN -0.042 nan 8.370 nan 0.000 0.433 541 A N -0.387 122.110 122.820 -0.539 0.000 2.498 541 A HA 0.748 5.068 4.320 0.000 0.000 0.298 541 A C -1.710 175.654 177.584 -0.366 0.000 1.075 541 A CA -0.775 50.886 52.037 -0.626 0.000 0.714 541 A CB 1.412 19.669 19.000 -1.238 0.000 1.299 541 A HN 0.622 nan 8.150 nan 0.000 0.407 542 I N 0.490 120.895 120.570 -0.274 0.000 2.498 542 I HA 0.654 4.824 4.170 0.000 0.000 0.290 542 I C -0.596 175.434 176.117 -0.145 0.000 1.032 542 I CA 0.221 61.436 61.300 -0.142 0.000 1.073 542 I CB 2.272 40.245 38.000 -0.045 0.000 1.251 542 I HN 0.539 nan 8.210 nan 0.000 0.426 543 T N 5.865 120.364 114.554 -0.091 0.000 2.792 543 T HA 0.900 5.250 4.350 0.000 0.000 0.280 543 T C -0.251 174.468 174.700 0.033 0.000 0.990 543 T CA -0.491 61.595 62.100 -0.024 0.000 0.960 543 T CB 1.322 70.222 68.868 0.053 0.000 0.939 543 T HN 0.954 nan 8.240 nan 0.000 0.439 544 G N 3.134 111.946 108.800 0.020 0.000 2.506 544 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 544 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 544 G C -3.396 171.509 174.900 0.008 0.000 1.425 544 G CA -1.172 43.941 45.100 0.021 0.000 0.788 544 G HN 0.367 nan 8.290 nan 0.000 0.490 545 P HA 0.240 nan 4.420 nan 0.000 0.261 545 P C 0.799 178.086 177.300 -0.022 0.000 1.183 545 P CA 0.667 63.767 63.100 -0.001 0.000 0.761 545 P CB 1.138 32.835 31.700 -0.004 0.000 0.785 546 A N 4.058 126.873 122.820 -0.007 0.000 2.172 546 A HA -0.071 4.250 4.320 0.000 0.000 0.216 546 A C 0.775 178.337 177.584 -0.037 0.000 1.154 546 A CA 1.161 53.188 52.037 -0.016 0.000 0.701 546 A CB -0.580 18.434 19.000 0.023 0.000 0.789 546 A HN 0.682 nan 8.150 nan 0.000 0.465 547 E N -1.558 118.625 120.200 -0.029 0.000 2.422 547 E HA 0.222 4.573 4.350 0.000 0.000 0.280 547 E C -1.622 174.965 176.600 -0.023 0.000 1.091 547 E CA -1.048 55.332 56.400 -0.033 0.000 0.849 547 E CB 0.118 29.803 29.700 -0.024 0.000 1.353 547 E HN -0.020 nan 8.360 nan 0.000 0.449 548 E N 0.495 120.682 120.200 -0.022 0.000 2.498 548 E HA 0.151 4.502 4.350 0.000 0.000 0.252 548 E C 0.925 177.520 176.600 -0.009 0.000 1.025 548 E CA 1.582 57.973 56.400 -0.015 0.000 0.938 548 E CB 0.529 30.220 29.700 -0.014 0.000 0.947 548 E HN 0.891 nan 8.360 nan 0.000 0.478 549 G N 2.977 111.774 108.800 -0.005 0.000 2.189 549 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 549 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 549 G C 0.714 175.614 174.900 0.000 0.000 0.975 549 G CA 0.307 45.407 45.100 -0.001 0.000 0.644 549 G HN 0.767 nan 8.290 nan 0.000 0.537 550 G N -0.808 107.992 108.800 -0.000 0.000 2.563 550 G HA2 0.597 4.558 3.960 0.000 0.000 0.283 550 G HA3 0.597 4.558 3.960 0.000 0.000 0.283 550 G C 0.351 175.258 174.900 0.013 0.000 1.309 550 G CA -0.531 44.572 45.100 0.005 0.000 1.022 550 G HN 0.536 nan 8.290 nan 0.000 0.501 551 R N -1.414 119.099 120.500 0.021 0.000 2.583 551 R HA 0.350 4.690 4.340 0.000 0.000 0.268 551 R C 0.062 176.385 176.300 0.039 0.000 1.101 551 R CA -0.564 55.555 56.100 0.031 0.000 1.180 551 R CB 0.630 30.952 30.300 0.037 0.000 1.128 551 R HN 0.268 nan 8.270 nan 0.000 0.568 552 L N 1.927 123.180 121.223 0.049 0.000 2.380 552 L HA 0.157 4.498 4.340 0.000 0.000 0.273 552 L C 0.577 177.482 176.870 0.060 0.000 1.138 552 L CA 0.167 55.040 54.840 0.055 0.000 0.832 552 L CB 0.403 42.507 42.059 0.075 0.000 1.124 552 L HN 0.702 nan 8.230 nan 0.000 0.454 553 E N 1.369 121.594 120.200 0.042 0.000 2.299 553 E HA 0.607 4.958 4.350 0.000 0.000 0.265 553 E C -1.362 175.231 176.600 -0.012 0.000 0.911 553 E CA -0.874 55.545 56.400 0.031 0.000 0.789 553 E CB 2.117 31.845 29.700 0.047 0.000 1.246 553 E HN 0.367 nan 8.360 nan 0.000 0.427 554 T N 2.258 116.781 114.554 -0.052 0.000 2.812 554 T HA 0.439 4.789 4.350 0.000 0.000 0.282 554 T C -0.248 174.289 174.700 -0.272 0.000 0.990 554 T CA -0.579 61.448 62.100 -0.121 0.000 0.960 554 T CB 0.481 69.317 68.868 -0.053 0.000 0.948 554 T HN 0.372 nan 8.240 nan 0.000 0.438 555 I N 4.049 124.396 120.570 -0.372 0.000 2.328 555 I HA 0.345 4.516 4.170 0.000 0.000 0.287 555 I C -0.281 175.573 176.117 -0.439 0.000 1.012 555 I CA -0.750 60.196 61.300 -0.590 0.000 1.195 555 I CB 0.971 38.575 38.000 -0.661 0.000 1.350 555 I HN 0.351 nan 8.210 nan 0.000 0.464 556 L N 6.029 127.016 121.223 -0.394 0.000 2.281 556 L HA 0.411 4.751 4.340 0.000 0.000 0.285 556 L C 1.127 177.783 176.870 -0.356 0.000 1.074 556 L CA -0.488 54.162 54.840 -0.316 0.000 0.817 556 L CB 0.788 42.764 42.059 -0.138 0.000 1.168 556 L HN 0.688 nan 8.230 nan 0.000 0.434 557 G N 1.897 110.527 108.800 -0.283 0.000 2.391 557 G HA2 -0.117 3.844 3.960 0.000 0.000 0.234 557 G HA3 -0.117 3.844 3.960 0.000 0.000 0.234 557 G C 0.455 175.284 174.900 -0.118 0.000 1.284 557 G CA -0.160 44.822 45.100 -0.196 0.000 0.873 557 G HN 0.864 nan 8.290 nan 0.000 0.549 558 W N 1.842 123.140 121.300 -0.003 0.000 2.321 558 W HA -0.062 4.598 4.660 0.000 0.000 0.306 558 W C -0.082 176.421 176.519 -0.026 0.000 1.217 558 W CA 1.305 58.651 57.345 0.000 0.000 1.257 558 W CB -0.643 28.825 29.460 0.014 0.000 1.145 558 W HN 0.512 nan 8.180 nan 0.000 0.509 559 P HA -0.213 nan 4.420 nan 0.000 0.216 559 P C 1.651 178.992 177.300 0.070 0.000 1.150 559 P CA 1.364 64.528 63.100 0.107 0.000 0.837 559 P CB -0.291 31.444 31.700 0.057 0.000 0.786 560 L N -0.410 120.835 121.223 0.035 0.000 2.109 560 L HA 0.038 4.378 4.340 0.000 0.000 0.207 560 L C 2.168 179.052 176.870 0.023 0.000 1.086 560 L CA 1.847 56.693 54.840 0.009 0.000 0.760 560 L CB -1.582 40.439 42.059 -0.062 0.000 0.910 560 L HN -0.133 nan 8.230 nan 0.000 0.437 561 A N -0.686 122.147 122.820 0.021 0.000 1.972 561 A HA -0.197 4.123 4.320 0.000 0.000 0.219 561 A C 2.098 179.666 177.584 -0.026 0.000 1.169 561 A CA 1.711 53.739 52.037 -0.015 0.000 0.635 561 A CB -0.617 18.368 19.000 -0.025 0.000 0.810 561 A HN 0.637 nan 8.150 nan 0.000 0.446 562 E N -0.837 119.395 120.200 0.053 0.000 2.478 562 E HA -0.051 4.299 4.350 0.000 0.000 0.198 562 E C 1.033 177.639 176.600 0.009 0.000 1.046 562 E CA 0.101 56.512 56.400 0.018 0.000 0.870 562 E CB 0.066 29.789 29.700 0.039 0.000 0.818 562 E HN 0.285 nan 8.360 nan 0.000 0.527 563 R N 0.898 121.414 120.500 0.026 0.000 2.393 563 R HA 0.066 4.406 4.340 0.000 0.000 0.244 563 R C 0.661 177.007 176.300 0.075 0.000 0.920 563 R CA 0.212 56.343 56.100 0.052 0.000 1.076 563 R CB 0.029 30.365 30.300 0.059 0.000 1.119 563 R HN 0.146 nan 8.270 nan 0.000 0.524 564 T N -1.970 112.597 114.554 0.023 0.000 2.828 564 T HA 0.398 4.748 4.350 0.000 0.000 0.290 564 T C 0.453 175.122 174.700 -0.051 0.000 1.019 564 T CA -0.468 61.645 62.100 0.022 0.000 1.031 564 T CB 1.822 70.667 68.868 -0.039 0.000 1.001 564 T HN -0.206 nan 8.240 nan 0.000 0.531 565 V N 1.737 121.591 119.914 -0.099 0.000 2.444 565 V HA 0.504 4.624 4.120 0.000 0.000 0.294 565 V C -0.397 175.655 176.094 -0.069 0.000 1.022 565 V CA -0.806 61.335 62.300 -0.265 0.000 0.850 565 V CB 1.694 33.029 31.823 -0.814 0.000 0.992 565 V HN 0.893 nan 8.190 nan 0.000 0.426 566 V N 6.606 126.479 119.914 -0.068 0.000 2.448 566 V HA 0.624 4.744 4.120 0.000 0.000 0.295 566 V C -0.153 175.930 176.094 -0.017 0.000 1.025 566 V CA -0.497 61.814 62.300 0.018 0.000 0.859 566 V CB 1.639 33.447 31.823 -0.025 0.000 0.988 566 V HN 0.820 nan 8.190 nan 0.000 0.431 567 I N 2.401 123.012 120.570 0.070 0.000 3.002 567 I HA 0.792 4.962 4.170 0.000 0.000 0.310 567 I C -2.903 173.161 176.117 -0.089 0.000 1.087 567 I CA -3.010 58.253 61.300 -0.061 0.000 1.017 567 I CB 2.657 40.700 38.000 0.072 0.000 1.226 567 I HN 0.329 nan 8.210 nan 0.000 0.443 568 P HA 0.126 nan 4.420 nan 0.000 0.272 568 P C -0.582 176.697 177.300 -0.036 0.000 1.223 568 P CA -0.097 62.771 63.100 -0.386 0.000 0.784 568 P CB 0.941 32.002 31.700 -1.065 0.000 0.923 569 S N 1.179 117.009 115.700 0.217 0.000 2.632 569 S HA 0.469 4.940 4.470 0.000 0.000 0.271 569 S C 1.088 175.984 174.600 0.492 0.000 1.260 569 S CA -0.119 58.332 58.200 0.418 0.000 1.010 569 S CB 0.170 63.642 63.200 0.454 0.000 0.965 569 S HN 0.406 nan 8.310 nan 0.000 0.534 570 A N 3.320 126.418 122.820 0.463 0.000 2.275 570 A HA 0.374 4.695 4.320 0.000 0.000 0.212 570 A C 0.516 178.248 177.584 0.246 0.000 1.201 570 A CA -0.127 52.127 52.037 0.362 0.000 0.843 570 A CB -0.436 18.690 19.000 0.210 0.000 0.873 570 A HN 0.767 nan 8.150 nan 0.000 0.492 571 I N 2.199 122.916 120.570 0.244 0.000 2.337 571 I HA 0.218 4.388 4.170 0.000 0.000 0.291 571 I C -2.404 173.840 176.117 0.212 0.000 1.046 571 I CA -1.860 59.551 61.300 0.184 0.000 1.324 571 I CB 1.141 39.224 38.000 0.138 0.000 1.409 571 I HN 0.062 nan 8.210 nan 0.000 0.494 572 P HA 0.242 nan 4.420 nan 0.000 0.281 572 P C -0.311 177.136 177.300 0.245 0.000 1.249 572 P CA -0.476 62.739 63.100 0.191 0.000 0.810 572 P CB 0.903 32.693 31.700 0.150 0.000 1.008 573 T N -1.941 112.726 114.554 0.188 0.000 2.874 573 T HA 0.328 4.678 4.350 0.000 0.000 0.281 573 T C -0.314 174.479 174.700 0.156 0.000 0.994 573 T CA -0.613 61.581 62.100 0.157 0.000 1.015 573 T CB 0.558 69.387 68.868 -0.065 0.000 1.028 573 T HN 0.222 nan 8.240 nan 0.000 0.523 574 D N 1.748 122.249 120.400 0.169 0.000 2.392 574 D HA 0.323 4.963 4.640 0.000 0.000 0.228 574 D C -1.323 175.023 176.300 0.076 0.000 1.074 574 D CA -2.533 51.541 54.000 0.123 0.000 0.838 574 D CB 1.775 42.657 40.800 0.136 0.000 1.067 574 D HN 0.253 nan 8.370 nan 0.000 0.511 575 P HA -0.065 nan 4.420 nan 0.000 0.222 575 P C 0.620 177.944 177.300 0.040 0.000 1.147 575 P CA 0.600 63.728 63.100 0.047 0.000 0.790 575 P CB 0.533 32.263 31.700 0.050 0.000 0.780 576 R N -1.105 119.421 120.500 0.043 0.000 2.427 576 R HA 0.186 4.526 4.340 0.000 0.000 0.262 576 R C 0.559 176.880 176.300 0.035 0.000 0.943 576 R CA -0.023 56.097 56.100 0.035 0.000 1.081 576 R CB -0.083 30.236 30.300 0.032 0.000 1.166 576 R HN -0.010 nan 8.270 nan 0.000 0.534 577 N N 0.433 119.160 118.700 0.046 0.000 2.639 577 N HA 0.044 4.784 4.740 0.000 0.000 0.265 577 N C -1.398 174.146 175.510 0.057 0.000 1.689 577 N CA -0.104 52.975 53.050 0.049 0.000 0.813 577 N CB 0.929 39.450 38.487 0.056 0.000 1.353 577 N HN -0.195 nan 8.380 nan 0.000 0.510 578 V N 0.609 120.543 119.914 0.032 0.000 2.446 578 V HA 0.462 4.582 4.120 0.000 0.000 0.276 578 V C 1.546 177.646 176.094 0.009 0.000 1.030 578 V CA 1.089 63.397 62.300 0.013 0.000 1.033 578 V CB 0.588 32.410 31.823 -0.001 0.000 0.993 578 V HN 0.672 nan 8.190 nan 0.000 0.477 579 G N 3.836 112.642 108.800 0.011 0.000 2.231 579 G HA2 -0.122 3.838 3.960 0.000 0.000 0.206 579 G HA3 -0.122 3.838 3.960 0.000 0.000 0.206 579 G C 0.548 175.470 174.900 0.036 0.000 0.996 579 G CA -0.223 44.879 45.100 0.004 0.000 0.645 579 G HN 1.233 nan 8.290 nan 0.000 0.498 580 G N -0.106 108.740 108.800 0.076 0.000 2.606 580 G HA2 0.486 4.446 3.960 0.000 0.000 0.252 580 G HA3 0.486 4.446 3.960 0.000 0.000 0.252 580 G C -0.610 174.372 174.900 0.136 0.000 1.206 580 G CA 0.186 45.335 45.100 0.080 0.000 0.861 580 G HN 0.163 nan 8.290 nan 0.000 0.561 581 D N -0.825 119.592 120.400 0.029 0.000 2.253 581 D HA 0.274 4.914 4.640 0.000 0.000 0.249 581 D C 0.341 176.460 176.300 -0.301 0.000 1.049 581 D CA -0.493 53.473 54.000 -0.056 0.000 0.929 581 D CB 1.771 42.529 40.800 -0.070 0.000 1.176 581 D HN 0.201 nan 8.370 nan 0.000 0.437 582 L N 1.970 122.781 121.223 -0.687 0.000 2.534 582 L HA 0.076 4.416 4.340 0.000 0.000 0.271 582 L C -0.170 176.448 176.870 -0.421 0.000 1.178 582 L CA -0.023 54.233 54.840 -0.974 0.000 0.907 582 L CB -0.004 41.430 42.059 -1.043 0.000 1.164 582 L HN 0.229 nan 8.230 nan 0.000 0.482 583 D N 7.668 127.883 120.400 -0.309 0.000 2.336 583 D HA 0.228 4.868 4.640 0.000 0.000 0.249 583 D C -1.594 174.620 176.300 -0.142 0.000 1.213 583 D CA -1.901 51.998 54.000 -0.168 0.000 0.870 583 D CB 1.210 41.946 40.800 -0.107 0.000 1.076 583 D HN 0.416 nan 8.370 nan 0.000 0.483 584 P HA -0.235 nan 4.420 nan 0.000 0.218 584 P C 1.120 178.383 177.300 -0.061 0.000 1.146 584 P CA 1.028 64.076 63.100 -0.088 0.000 0.820 584 P CB 0.012 31.671 31.700 -0.067 0.000 0.778 585 S N -0.423 115.245 115.700 -0.053 0.000 2.555 585 S HA -0.039 4.431 4.470 0.000 0.000 0.230 585 S C 1.818 176.402 174.600 -0.027 0.000 0.978 585 S CA 0.950 59.130 58.200 -0.034 0.000 0.934 585 S CB -1.146 62.037 63.200 -0.028 0.000 0.766 585 S HN 0.289 nan 8.310 nan 0.000 0.533 586 S N 0.477 116.155 115.700 -0.037 0.000 2.575 586 S HA 0.370 4.841 4.470 0.000 0.000 0.215 586 S C 0.390 174.986 174.600 -0.007 0.000 0.966 586 S CA -0.657 57.532 58.200 -0.018 0.000 0.911 586 S CB -0.631 62.557 63.200 -0.021 0.000 0.780 586 S HN 0.552 nan 8.310 nan 0.000 0.514 587 I N 3.333 123.890 120.570 -0.022 0.000 2.337 587 I HA 0.312 4.482 4.170 0.000 0.000 0.291 587 I C -2.523 173.597 176.117 0.004 0.000 1.046 587 I CA -2.481 58.815 61.300 -0.007 0.000 1.324 587 I CB 0.771 38.753 38.000 -0.029 0.000 1.409 587 I HN -0.034 nan 8.210 nan 0.000 0.494 588 P HA 0.003 nan 4.420 nan 0.000 0.263 588 P C 0.103 177.402 177.300 -0.000 0.000 1.195 588 P CA 0.029 63.136 63.100 0.012 0.000 0.762 588 P CB 0.500 32.213 31.700 0.021 0.000 0.799 589 D N 2.649 123.045 120.400 -0.008 0.000 2.190 589 D HA -0.175 4.465 4.640 0.000 0.000 0.200 589 D C 1.359 177.646 176.300 -0.022 0.000 0.992 589 D CA 1.465 55.458 54.000 -0.013 0.000 0.854 589 D CB 0.023 40.815 40.800 -0.013 0.000 0.936 589 D HN 0.469 nan 8.370 nan 0.000 0.462 590 K N 0.131 120.516 120.400 -0.026 0.000 2.296 590 K HA -0.077 4.244 4.320 0.000 0.000 0.200 590 K C 1.954 178.516 176.600 -0.062 0.000 1.048 590 K CA 0.523 56.785 56.287 -0.042 0.000 0.966 590 K CB 0.153 32.628 32.500 -0.042 0.000 0.754 590 K HN 0.180 nan 8.250 nan 0.000 0.466 591 E N 1.014 121.188 120.200 -0.042 0.000 2.112 591 E HA -0.211 4.139 4.350 0.000 0.000 0.190 591 E C 2.071 178.630 176.600 -0.068 0.000 0.979 591 E CA 0.716 57.084 56.400 -0.053 0.000 0.814 591 E CB 0.185 29.901 29.700 0.028 0.000 0.762 591 E HN 0.066 nan 8.360 nan 0.000 0.460 592 Q N 0.617 120.401 119.800 -0.026 0.000 2.181 592 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 592 Q C 1.784 177.758 176.000 -0.044 0.000 0.980 592 Q CA 1.901 57.695 55.803 -0.015 0.000 0.862 592 Q CB -0.406 28.330 28.738 -0.004 0.000 0.905 592 Q HN 0.358 nan 8.270 nan 0.000 0.429 593 A N 0.277 123.060 122.820 -0.062 0.000 2.067 593 A HA -0.002 4.318 4.320 0.000 0.000 0.219 593 A C 1.632 179.154 177.584 -0.102 0.000 1.158 593 A CA 1.161 53.160 52.037 -0.062 0.000 0.661 593 A CB -0.656 18.313 19.000 -0.051 0.000 0.801 593 A HN 0.613 nan 8.150 nan 0.000 0.452 594 I N -5.113 115.335 120.570 -0.202 0.000 3.877 594 I HA 0.365 4.535 4.170 0.000 0.000 0.332 594 I C 0.289 176.158 176.117 -0.413 0.000 1.525 594 I CA 0.105 61.185 61.300 -0.365 0.000 1.146 594 I CB 0.743 38.275 38.000 -0.780 0.000 1.137 594 I HN -0.045 nan 8.210 nan 0.000 0.424 595 S N 1.528 117.085 115.700 -0.240 0.000 2.664 595 S HA 0.522 4.992 4.470 0.000 0.000 0.245 595 S C 0.945 175.614 174.600 0.115 0.000 1.019 595 S CA -0.304 57.761 58.200 -0.226 0.000 0.996 595 S CB 0.325 63.473 63.200 -0.087 0.000 0.878 595 S HN 0.583 nan 8.310 nan 0.000 0.493 596 A N 1.615 124.486 122.820 0.085 0.000 2.462 596 A HA 0.565 4.885 4.320 0.000 0.000 0.243 596 A C 0.005 177.677 177.584 0.146 0.000 1.076 596 A CA -0.019 52.077 52.037 0.098 0.000 0.773 596 A CB 0.117 19.144 19.000 0.046 0.000 1.010 596 A HN 0.511 nan 8.150 nan 0.000 0.493 597 L N 2.470 123.723 121.223 0.049 0.000 2.360 597 L HA 0.426 4.766 4.340 0.000 0.000 0.271 597 L C -1.865 174.883 176.870 -0.203 0.000 1.057 597 L CA -1.948 52.853 54.840 -0.065 0.000 0.803 597 L CB 0.786 42.774 42.059 -0.119 0.000 1.207 597 L HN 0.510 nan 8.230 nan 0.000 0.445 598 P HA 0.068 nan 4.420 nan 0.000 0.272 598 P C -1.122 175.830 177.300 -0.581 0.000 1.240 598 P CA -0.407 62.484 63.100 -0.349 0.000 0.791 598 P CB 0.421 31.940 31.700 -0.302 0.000 0.978 599 D N 0.562 120.749 120.400 -0.355 0.000 2.316 599 D HA 0.136 4.777 4.640 0.000 0.000 0.245 599 D C -0.737 175.439 176.300 -0.208 0.000 1.171 599 D CA -0.089 53.730 54.000 -0.302 0.000 0.856 599 D CB 0.021 40.739 40.800 -0.136 0.000 1.090 599 D HN 0.100 nan 8.370 nan 0.000 0.476 600 Y N 0.981 121.267 120.300 -0.023 0.000 2.335 600 Y HA 0.479 5.029 4.550 0.000 0.000 0.323 600 Y C 0.900 176.791 175.900 -0.014 0.000 1.224 600 Y CA -1.491 56.600 58.100 -0.015 0.000 1.241 600 Y CB 0.740 39.226 38.460 0.044 0.000 1.235 600 Y HN 0.331 nan 8.280 nan 0.000 0.492 601 A N 1.040 123.930 122.820 0.115 0.000 2.401 601 A HA 0.373 4.693 4.320 0.000 0.000 0.259 601 A C 0.643 178.340 177.584 0.188 0.000 1.103 601 A CA -0.195 51.892 52.037 0.083 0.000 0.789 601 A CB 0.078 19.064 19.000 -0.023 0.000 1.035 601 A HN 0.827 nan 8.150 nan 0.000 0.491 602 S N 0.753 116.547 115.700 0.156 0.000 2.535 602 S HA 0.099 4.569 4.470 0.000 0.000 0.214 602 S C 0.409 175.095 174.600 0.143 0.000 0.980 602 S CA 0.162 58.449 58.200 0.146 0.000 0.907 602 S CB 0.050 63.307 63.200 0.095 0.000 0.790 602 S HN 0.737 nan 8.310 nan 0.000 0.510 603 Q N 1.375 121.278 119.800 0.171 0.000 2.394 603 Q HA 0.443 4.783 4.340 0.000 0.000 0.273 603 Q C -2.831 173.293 176.000 0.207 0.000 1.089 603 Q CA -2.372 53.512 55.803 0.135 0.000 0.812 603 Q CB 1.398 30.189 28.738 0.090 0.000 1.353 603 Q HN 0.079 nan 8.270 nan 0.000 0.438 604 P HA 0.052 nan 4.420 nan 0.000 0.271 604 P C 0.159 177.550 177.300 0.152 0.000 1.233 604 P CA -0.013 63.119 63.100 0.054 0.000 0.789 604 P CB 0.521 32.182 31.700 -0.065 0.000 0.951 605 G N 0.000 108.905 108.800 0.175 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 45.187 45.100 0.145 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925