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 1zm4_1_D DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.311 176.600 -0.482 0.000 1.382 399 E CA 0.000 56.221 56.400 -0.298 0.000 0.976 399 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 400 F N 1.145 121.046 119.950 -0.082 0.000 2.724 400 F HA 0.306 4.833 4.527 0.000 0.000 0.310 400 F C 1.560 177.335 175.800 -0.041 0.000 1.107 400 F CA -0.182 57.749 58.000 -0.115 0.000 1.218 400 F CB 0.911 39.769 39.000 -0.237 0.000 1.042 400 F HN 0.581 nan 8.300 nan 0.000 0.540 401 L N 0.087 121.402 121.223 0.153 0.000 2.627 401 L HA 0.318 4.658 4.340 0.000 0.000 0.233 401 L C 1.348 178.393 176.870 0.292 0.000 1.144 401 L CA 0.310 55.314 54.840 0.274 0.000 0.892 401 L CB -1.058 41.122 42.059 0.201 0.000 1.039 401 L HN 0.319 nan 8.230 nan 0.000 0.442 402 G N 1.355 110.238 108.800 0.138 0.000 2.752 402 G HA2 -0.260 3.700 3.960 0.000 0.000 0.234 402 G HA3 -0.260 3.700 3.960 0.000 0.000 0.234 402 G C -0.892 174.042 174.900 0.057 0.000 1.367 402 G CA -0.101 45.035 45.100 0.061 0.000 0.879 402 G HN 0.471 nan 8.290 nan 0.000 0.563 403 D N -0.917 119.495 120.400 0.020 0.000 2.340 403 D HA 0.731 5.371 4.640 0.000 0.000 0.240 403 D C 0.382 176.697 176.300 0.025 0.000 1.001 403 D CA 0.058 54.074 54.000 0.027 0.000 0.888 403 D CB 1.652 42.457 40.800 0.009 0.000 1.310 403 D HN 2.094 nan 8.370 nan 0.000 0.474 404 G N -0.094 108.729 108.800 0.039 0.000 2.421 404 G HA2 0.519 4.479 3.960 0.000 0.000 0.360 404 G HA3 0.519 4.479 3.960 0.000 0.000 0.360 404 G C 0.280 175.213 174.900 0.055 0.000 1.219 404 G CA 0.043 45.164 45.100 0.035 0.000 1.257 404 G HN 1.418 nan 8.290 nan 0.000 0.609 405 G N 1.032 109.858 108.800 0.043 0.000 2.880 405 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 405 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 405 G C -0.037 174.900 174.900 0.061 0.000 1.505 405 G CA 0.286 45.412 45.100 0.042 0.000 1.057 405 G HN 1.216 nan 8.290 nan 0.000 0.599 406 D N -0.219 120.202 120.400 0.036 0.000 2.488 406 D HA 0.327 4.967 4.640 0.000 0.000 0.238 406 D C 0.894 177.216 176.300 0.036 0.000 1.138 406 D CA 0.216 54.233 54.000 0.029 0.000 0.873 406 D CB 0.989 41.770 40.800 -0.030 0.000 1.183 406 D HN 0.421 nan 8.370 nan 0.000 0.458 407 V N 2.095 122.054 119.914 0.075 0.000 2.567 407 V HA 0.571 4.691 4.120 0.000 0.000 0.289 407 V C 0.224 176.232 176.094 -0.143 0.000 1.049 407 V CA -0.314 61.998 62.300 0.020 0.000 0.969 407 V CB 1.264 33.119 31.823 0.054 0.000 0.995 407 V HN 0.795 nan 8.190 nan 0.000 0.471 408 S N 3.228 118.739 115.700 -0.315 0.000 2.570 408 S HA 0.749 5.220 4.470 0.000 0.000 0.270 408 S C -1.303 172.975 174.600 -0.537 0.000 1.149 408 S CA -0.765 57.190 58.200 -0.409 0.000 0.837 408 S CB 1.402 64.489 63.200 -0.189 0.000 1.124 408 S HN 0.230 nan 8.310 nan 0.000 0.465 409 F N 1.782 121.773 119.950 0.067 0.000 2.408 409 F HA 0.768 5.295 4.527 0.000 0.000 0.344 409 F C 0.889 176.720 175.800 0.052 0.000 1.112 409 F CA -0.298 57.736 58.000 0.056 0.000 1.096 409 F CB 1.838 40.870 39.000 0.053 0.000 1.129 409 F HN 0.765 nan 8.300 nan 0.000 0.486 410 S N 1.353 117.187 115.700 0.224 0.000 2.549 410 S HA 0.304 4.774 4.470 0.000 0.000 0.280 410 S C 0.645 175.326 174.600 0.136 0.000 1.109 410 S CA -0.436 57.850 58.200 0.145 0.000 0.905 410 S CB 1.823 65.079 63.200 0.094 0.000 1.081 410 S HN 0.661 nan 8.310 nan 0.000 0.477 411 T N 1.915 116.532 114.554 0.104 0.000 2.881 411 T HA -0.029 4.321 4.350 0.000 0.000 0.270 411 T C 1.654 176.401 174.700 0.079 0.000 1.068 411 T CA 1.374 63.524 62.100 0.084 0.000 1.131 411 T CB -0.309 68.599 68.868 0.067 0.000 0.871 411 T HN 0.600 nan 8.240 nan 0.000 0.479 412 R N -0.158 120.389 120.500 0.078 0.000 2.299 412 R HA 0.241 4.581 4.340 0.000 0.000 0.197 412 R C 0.603 176.955 176.300 0.087 0.000 0.971 412 R CA 0.522 56.666 56.100 0.072 0.000 1.030 412 R CB 0.081 30.418 30.300 0.060 0.000 0.932 412 R HN 0.440 nan 8.270 nan 0.000 0.477 413 G N -0.752 108.114 108.800 0.110 0.000 2.375 413 G HA2 -0.149 3.811 3.960 0.000 0.000 0.663 413 G HA3 -0.149 3.811 3.960 0.000 0.000 0.663 413 G C -0.916 174.077 174.900 0.156 0.000 1.391 413 G CA -0.958 44.222 45.100 0.134 0.000 0.949 413 G HN 0.017 nan 8.290 nan 0.000 0.646 414 T N 2.619 117.294 114.554 0.202 0.000 2.901 414 T HA 0.430 4.780 4.350 0.000 0.000 0.301 414 T C 0.291 175.071 174.700 0.132 0.000 1.012 414 T CA -0.002 62.208 62.100 0.183 0.000 1.135 414 T CB 1.020 70.033 68.868 0.242 0.000 0.936 414 T HN 0.509 nan 8.240 nan 0.000 0.539 415 Q N 2.610 122.435 119.800 0.042 0.000 2.243 415 Q HA 0.258 4.598 4.340 0.000 0.000 0.252 415 Q C 0.393 176.458 176.000 0.110 0.000 0.909 415 Q CA -0.449 55.391 55.803 0.062 0.000 0.922 415 Q CB 0.728 29.474 28.738 0.012 0.000 1.215 415 Q HN 0.633 nan 8.270 nan 0.000 0.427 416 N N 1.458 120.236 118.700 0.129 0.000 2.738 416 N HA -0.194 4.546 4.740 0.000 0.000 0.249 416 N C -1.404 174.279 175.510 0.289 0.000 1.047 416 N CA 0.694 53.835 53.050 0.151 0.000 0.707 416 N CB -0.643 37.913 38.487 0.116 0.000 0.937 416 N HN 0.714 nan 8.380 nan 0.000 0.545 417 W N 1.772 123.086 121.300 0.024 0.000 2.387 417 W HA 0.191 4.851 4.660 0.000 0.000 0.285 417 W C 0.091 176.638 176.519 0.047 0.000 1.011 417 W CA -0.238 57.131 57.345 0.040 0.000 1.576 417 W CB 0.417 29.914 29.460 0.061 0.000 1.540 417 W HN 0.082 nan 8.180 nan 0.000 0.383 418 T N -1.411 113.008 114.554 -0.224 0.000 2.754 418 T HA 0.168 4.519 4.350 0.000 0.000 0.286 418 T C 0.994 175.474 174.700 -0.367 0.000 0.997 418 T CA -0.426 61.551 62.100 -0.205 0.000 0.982 418 T CB 1.804 70.587 68.868 -0.141 0.000 1.027 418 T HN 0.045 nan 8.240 nan 0.000 0.529 419 V N 0.920 120.711 119.914 -0.205 0.000 2.488 419 V HA -0.060 4.060 4.120 0.000 0.000 0.246 419 V C 2.866 178.833 176.094 -0.211 0.000 1.046 419 V CA 1.391 63.579 62.300 -0.186 0.000 1.053 419 V CB -0.840 30.931 31.823 -0.086 0.000 0.679 419 V HN 0.804 nan 8.190 nan 0.000 0.458 420 E N 0.433 120.527 120.200 -0.177 0.000 2.077 420 E HA -0.240 4.110 4.350 0.000 0.000 0.193 420 E C 2.305 178.776 176.600 -0.215 0.000 0.989 420 E CA 1.288 57.597 56.400 -0.150 0.000 0.800 420 E CB -0.295 29.341 29.700 -0.107 0.000 0.746 420 E HN 0.529 nan 8.360 nan 0.000 0.452 421 R N 0.831 121.137 120.500 -0.323 0.000 2.081 421 R HA -0.069 4.271 4.340 0.000 0.000 0.235 421 R C 2.520 178.489 176.300 -0.551 0.000 1.131 421 R CA 0.827 56.677 56.100 -0.417 0.000 0.960 421 R CB -0.299 29.682 30.300 -0.533 0.000 0.856 421 R HN 0.171 nan 8.270 nan 0.000 0.436 422 L N 0.938 121.722 121.223 -0.731 0.000 2.046 422 L HA -0.162 4.178 4.340 0.000 0.000 0.208 422 L C 2.027 178.804 176.870 -0.155 0.000 1.077 422 L CA 1.580 56.112 54.840 -0.513 0.000 0.747 422 L CB -0.448 41.395 42.059 -0.360 0.000 0.896 422 L HN 0.378 nan 8.230 nan 0.000 0.432 423 L N -0.211 120.927 121.223 -0.141 0.000 2.079 423 L HA -0.289 4.051 4.340 0.000 0.000 0.210 423 L C 2.717 179.594 176.870 0.012 0.000 1.081 423 L CA 1.788 56.605 54.840 -0.039 0.000 0.752 423 L CB -0.689 41.338 42.059 -0.053 0.000 0.896 423 L HN 0.519 nan 8.230 nan 0.000 0.433 424 Q N 0.330 120.099 119.800 -0.051 0.000 2.020 424 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 424 Q C 2.310 178.310 176.000 0.000 0.000 0.982 424 Q CA 1.920 57.706 55.803 -0.029 0.000 0.838 424 Q CB -0.080 28.622 28.738 -0.060 0.000 0.899 424 Q HN 0.469 nan 8.270 nan 0.000 0.423 425 A N 0.164 122.981 122.820 -0.005 0.000 1.940 425 A HA -0.262 4.058 4.320 0.000 0.000 0.219 425 A C 1.823 179.414 177.584 0.011 0.000 1.176 425 A CA 1.922 53.985 52.037 0.044 0.000 0.631 425 A CB -1.044 18.049 19.000 0.154 0.000 0.814 425 A HN 0.712 nan 8.150 nan 0.000 0.446 426 H N -0.536 118.505 119.070 -0.049 0.000 2.321 426 H HA -0.080 4.476 4.556 0.000 0.000 0.300 426 H C 2.272 177.595 175.328 -0.009 0.000 1.087 426 H CA 2.090 58.113 56.048 -0.041 0.000 1.319 426 H CB -0.174 29.607 29.762 0.031 0.000 1.379 426 H HN 0.392 nan 8.280 nan 0.000 0.501 427 R N 0.185 120.669 120.500 -0.027 0.000 2.097 427 R HA -0.183 4.157 4.340 0.000 0.000 0.236 427 R C 2.377 178.639 176.300 -0.064 0.000 1.135 427 R CA 2.264 58.330 56.100 -0.057 0.000 0.934 427 R CB -0.213 30.094 30.300 0.012 0.000 0.846 427 R HN 0.581 nan 8.270 nan 0.000 0.431 428 Q N 0.057 119.846 119.800 -0.019 0.000 2.297 428 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 428 Q C 2.102 178.130 176.000 0.048 0.000 0.981 428 Q CA 1.069 56.886 55.803 0.024 0.000 0.876 428 Q CB -0.044 28.720 28.738 0.043 0.000 0.921 428 Q HN 0.407 nan 8.270 nan 0.000 0.446 429 L N 0.046 121.231 121.223 -0.063 0.000 2.209 429 L HA -0.091 4.249 4.340 0.000 0.000 0.207 429 L C 2.089 178.973 176.870 0.025 0.000 1.094 429 L CA 0.736 55.509 54.840 -0.112 0.000 0.790 429 L CB 0.043 41.793 42.059 -0.515 0.000 0.932 429 L HN 0.196 nan 8.230 nan 0.000 0.447 430 E N -0.055 120.101 120.200 -0.075 0.000 2.112 430 E HA -0.180 4.170 4.350 0.000 0.000 0.190 430 E C 1.780 178.391 176.600 0.019 0.000 0.979 430 E CA 0.814 57.195 56.400 -0.032 0.000 0.814 430 E CB 0.118 29.745 29.700 -0.122 0.000 0.762 430 E HN 0.533 nan 8.360 nan 0.000 0.460 431 E N 0.420 120.632 120.200 0.020 0.000 2.268 431 E HA -0.100 4.250 4.350 0.000 0.000 0.195 431 E C 1.649 178.293 176.600 0.073 0.000 0.995 431 E CA 0.408 56.831 56.400 0.038 0.000 0.836 431 E CB 0.134 29.854 29.700 0.033 0.000 0.763 431 E HN -0.006 nan 8.360 nan 0.000 0.491 432 R N -0.324 120.258 120.500 0.137 0.000 2.317 432 R HA 0.089 4.429 4.340 0.000 0.000 0.208 432 R C 1.060 177.423 176.300 0.105 0.000 0.914 432 R CA 0.623 56.842 56.100 0.198 0.000 1.060 432 R CB 0.679 31.232 30.300 0.421 0.000 1.015 432 R HN 0.306 nan 8.270 nan 0.000 0.498 433 G N 0.425 109.257 108.800 0.055 0.000 2.131 433 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 433 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 433 G C -0.335 174.485 174.900 -0.133 0.000 0.990 433 G CA -0.182 44.882 45.100 -0.060 0.000 0.671 433 G HN 0.269 nan 8.290 nan 0.000 0.521 434 Y N -1.259 119.030 120.300 -0.017 0.000 2.453 434 Y HA 0.708 5.258 4.550 0.000 0.000 0.326 434 Y C 0.527 176.474 175.900 0.079 0.000 1.186 434 Y CA -0.550 57.554 58.100 0.008 0.000 1.200 434 Y CB 2.155 40.581 38.460 -0.057 0.000 1.247 434 Y HN 0.348 nan 8.280 nan 0.000 0.482 435 V N 3.376 123.463 119.914 0.288 0.000 2.760 435 V HA 0.418 4.538 4.120 0.000 0.000 0.309 435 V C -1.340 174.829 176.094 0.125 0.000 1.077 435 V CA -1.108 61.310 62.300 0.195 0.000 0.910 435 V CB 1.375 33.218 31.823 0.034 0.000 1.008 435 V HN 0.591 nan 8.190 nan 0.000 0.424 436 F N 6.640 126.470 119.950 -0.199 0.000 2.529 436 F HA 0.447 4.974 4.527 0.000 0.000 0.365 436 F C 0.800 176.393 175.800 -0.345 0.000 1.102 436 F CA 0.807 58.417 58.000 -0.649 0.000 1.271 436 F CB 1.468 40.132 39.000 -0.560 0.000 1.120 436 F HN 0.412 nan 8.300 nan 0.000 0.579 437 V N 2.592 121.963 119.914 -0.906 0.000 3.330 437 V HA 0.740 4.860 4.120 0.000 0.000 0.309 437 V C 0.435 176.052 176.094 -0.795 0.000 1.481 437 V CA 0.257 62.141 62.300 -0.693 0.000 1.068 437 V CB -0.409 31.212 31.823 -0.336 0.000 0.935 437 V HN 1.373 nan 8.190 nan 0.000 0.453 438 G N -0.487 107.391 108.800 -1.537 0.000 2.369 438 G HA2 0.272 4.232 3.960 0.000 0.000 0.307 438 G HA3 0.272 4.232 3.960 0.000 0.000 0.307 438 G C -1.827 172.856 174.900 -0.360 0.000 1.327 438 G CA -0.744 43.864 45.100 -0.821 0.000 0.963 438 G HN 0.139 nan 8.290 nan 0.000 0.590 439 Y N -0.118 120.219 120.300 0.060 0.000 2.409 439 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 439 Y C 0.339 176.322 175.900 0.138 0.000 1.033 439 Y CA -0.420 57.794 58.100 0.191 0.000 1.094 439 Y CB 2.311 40.894 38.460 0.206 0.000 1.210 439 Y HN 0.827 nan 8.280 nan 0.000 0.456 440 H N 0.876 120.066 119.070 0.200 0.000 2.609 440 H HA 0.625 5.181 4.556 0.000 0.000 0.344 440 H C -0.449 174.910 175.328 0.052 0.000 1.040 440 H CA -0.727 55.339 56.048 0.031 0.000 1.216 440 H CB 1.239 30.998 29.762 -0.005 0.000 1.529 440 H HN 0.843 nan 8.280 nan 0.000 0.519 441 G N 2.992 111.581 108.800 -0.352 0.000 2.356 441 G HA2 0.501 4.461 3.960 0.000 0.000 0.322 441 G HA3 0.501 4.461 3.960 0.000 0.000 0.322 441 G C -0.821 173.869 174.900 -0.350 0.000 1.125 441 G CA -0.204 44.769 45.100 -0.212 0.000 0.885 441 G HN 0.706 nan 8.290 nan 0.000 0.467 442 T N 0.105 114.549 114.554 -0.183 0.000 2.693 442 T HA 0.552 4.903 4.350 0.000 0.000 0.304 442 T C -0.953 173.720 174.700 -0.044 0.000 1.471 442 T CA -0.689 61.342 62.100 -0.114 0.000 0.993 442 T CB 0.549 69.320 68.868 -0.163 0.000 1.554 442 T HN 0.706 nan 8.240 nan 0.000 0.496 443 F N 1.631 121.561 119.950 -0.033 0.000 2.406 443 F HA 0.552 5.080 4.527 0.000 0.000 0.327 443 F C 1.671 177.451 175.800 -0.032 0.000 1.153 443 F CA -1.081 56.902 58.000 -0.028 0.000 1.218 443 F CB -0.299 38.701 39.000 0.001 0.000 1.215 443 F HN 0.500 nan 8.300 nan 0.000 0.570 444 L N -0.103 121.219 121.223 0.165 0.000 1.976 444 L HA -0.258 4.082 4.340 0.000 0.000 0.223 444 L C 2.435 179.340 176.870 0.057 0.000 1.081 444 L CA 2.112 57.009 54.840 0.095 0.000 0.784 444 L CB -0.698 41.470 42.059 0.182 0.000 0.896 444 L HN 0.694 nan 8.230 nan 0.000 0.438 445 E N 0.108 120.422 120.200 0.189 0.000 2.070 445 E HA -0.229 4.121 4.350 0.000 0.000 0.197 445 E C 2.178 178.718 176.600 -0.099 0.000 1.004 445 E CA 1.540 58.028 56.400 0.145 0.000 0.805 445 E CB -0.446 29.447 29.700 0.321 0.000 0.744 445 E HN 0.508 nan 8.360 nan 0.000 0.451 446 A N 1.061 123.488 122.820 -0.655 0.000 1.883 446 A HA -0.179 4.141 4.320 0.000 0.000 0.217 446 A C 2.394 179.773 177.584 -0.342 0.000 1.186 446 A CA 2.309 53.908 52.037 -0.729 0.000 0.624 446 A CB -1.127 16.980 19.000 -1.488 0.000 0.822 446 A HN 0.305 nan 8.150 nan 0.000 0.444 447 A N -0.693 121.886 122.820 -0.402 0.000 1.849 447 A HA -0.307 4.013 4.320 0.000 0.000 0.217 447 A C 2.160 179.674 177.584 -0.118 0.000 1.202 447 A CA 2.653 54.403 52.037 -0.478 0.000 0.629 447 A CB -0.899 17.382 19.000 -1.199 0.000 0.834 447 A HN 0.627 nan 8.150 nan 0.000 0.447 448 Q N 0.263 120.188 119.800 0.208 0.000 2.118 448 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 448 Q C 2.194 178.434 176.000 0.400 0.000 0.998 448 Q CA 2.972 59.114 55.803 0.566 0.000 0.872 448 Q CB -0.761 28.207 28.738 0.384 0.000 0.925 448 Q HN 0.605 nan 8.270 nan 0.000 0.414 449 S N -1.141 114.664 115.700 0.176 0.000 2.348 449 S HA -0.137 4.333 4.470 0.000 0.000 0.221 449 S C 1.860 176.516 174.600 0.093 0.000 1.033 449 S CA 1.440 59.714 58.200 0.124 0.000 1.010 449 S CB -0.431 62.799 63.200 0.050 0.000 0.891 449 S HN 0.483 nan 8.310 nan 0.000 0.442 450 I N 1.125 121.712 120.570 0.027 0.000 2.264 450 I HA -0.114 4.056 4.170 0.000 0.000 0.248 450 I C 2.047 178.134 176.117 -0.050 0.000 1.111 450 I CA 0.996 62.278 61.300 -0.030 0.000 1.382 450 I CB -0.208 37.768 38.000 -0.039 0.000 1.060 450 I HN 0.197 nan 8.210 nan 0.000 0.418 451 V N -0.583 119.304 119.914 -0.046 0.000 3.541 451 V HA 0.001 4.121 4.120 0.000 0.000 0.267 451 V C -0.252 175.482 176.094 -0.600 0.000 1.213 451 V CA 0.761 62.879 62.300 -0.303 0.000 1.149 451 V CB -0.608 31.015 31.823 -0.333 0.000 0.822 451 V HN 0.198 nan 8.190 nan 0.000 0.462 452 F N -0.293 119.690 119.950 0.056 0.000 2.949 452 F HA 0.695 5.222 4.527 0.000 0.000 0.376 452 F C 0.708 176.524 175.800 0.027 0.000 1.205 452 F CA 0.212 58.234 58.000 0.037 0.000 1.155 452 F CB 1.516 40.536 39.000 0.034 0.000 1.495 452 F HN -0.060 nan 8.300 nan 0.000 0.551 453 G N 0.519 109.402 108.800 0.137 0.000 3.006 453 G HA2 0.322 4.283 3.960 0.000 0.000 0.195 453 G HA3 0.322 4.283 3.960 0.000 0.000 0.195 453 G C 0.391 175.310 174.900 0.032 0.000 1.034 453 G CA 0.124 45.276 45.100 0.086 0.000 0.807 453 G HN 1.563 nan 8.290 nan 0.000 0.469 454 G N -0.945 107.857 108.800 0.005 0.000 2.755 454 G HA2 0.209 4.169 3.960 0.000 0.000 0.686 454 G HA3 0.209 4.169 3.960 0.000 0.000 0.686 454 G C 0.028 174.875 174.900 -0.089 0.000 1.427 454 G CA -0.050 45.021 45.100 -0.048 0.000 0.873 454 G HN 1.492 nan 8.290 nan 0.000 0.580 455 V N 2.017 121.820 119.914 -0.184 0.000 2.509 455 V HA 0.286 4.406 4.120 0.000 0.000 0.297 455 V C 1.109 177.125 176.094 -0.129 0.000 1.014 455 V CA 0.951 63.068 62.300 -0.306 0.000 1.127 455 V CB 0.198 31.608 31.823 -0.689 0.000 0.925 455 V HN 0.756 nan 8.190 nan 0.000 0.480 456 R N 3.571 124.031 120.500 -0.067 0.000 2.515 456 R HA 0.645 4.985 4.340 0.000 0.000 0.291 456 R C -0.230 175.922 176.300 -0.247 0.000 1.046 456 R CA -0.416 55.633 56.100 -0.086 0.000 0.914 456 R CB 1.877 32.131 30.300 -0.078 0.000 1.191 456 R HN 0.820 nan 8.270 nan 0.000 0.435 457 A N 2.834 125.325 122.820 -0.549 0.000 2.386 457 A HA 0.462 4.782 4.320 0.000 0.000 0.246 457 A C -0.146 177.075 177.584 -0.606 0.000 1.089 457 A CA 0.134 51.373 52.037 -1.329 0.000 0.790 457 A CB 0.423 18.399 19.000 -1.706 0.000 1.042 457 A HN 0.750 nan 8.150 nan 0.000 0.497 458 R N 0.297 120.495 120.500 -0.504 0.000 2.658 458 R HA 0.316 4.656 4.340 0.000 0.000 0.287 458 R C -0.954 175.235 176.300 -0.185 0.000 1.209 458 R CA -0.163 55.787 56.100 -0.250 0.000 1.046 458 R CB 1.553 31.767 30.300 -0.144 0.000 1.247 458 R HN 0.928 nan 8.270 nan 0.000 0.405 459 S N 2.679 118.290 115.700 -0.148 0.000 3.305 459 S HA -0.168 4.302 4.470 0.000 0.000 0.392 459 S C -0.265 174.286 174.600 -0.081 0.000 0.833 459 S CA 0.814 58.959 58.200 -0.091 0.000 1.355 459 S CB -0.567 62.603 63.200 -0.049 0.000 1.105 459 S HN 0.441 nan 8.310 nan 0.000 0.614 460 Q N 1.186 120.931 119.800 -0.092 0.000 2.248 460 Q HA 0.305 4.645 4.340 0.000 0.000 0.263 460 Q C 0.027 176.038 176.000 0.019 0.000 1.007 460 Q CA -0.759 55.026 55.803 -0.030 0.000 0.877 460 Q CB 0.950 29.652 28.738 -0.061 0.000 1.315 460 Q HN 0.615 nan 8.270 nan 0.000 0.454 461 D N 2.275 122.714 120.400 0.064 0.000 2.359 461 D HA 0.029 4.669 4.640 0.000 0.000 0.250 461 D C 0.651 176.989 176.300 0.063 0.000 1.264 461 D CA 0.039 54.075 54.000 0.060 0.000 0.911 461 D CB 0.445 41.291 40.800 0.078 0.000 1.056 461 D HN 0.459 nan 8.370 nan 0.000 0.499 462 L N 2.763 124.008 121.223 0.037 0.000 2.749 462 L HA -0.057 4.283 4.340 0.000 0.000 0.245 462 L C 0.888 177.778 176.870 0.033 0.000 1.156 462 L CA 0.388 55.248 54.840 0.033 0.000 0.890 462 L CB -0.100 41.966 42.059 0.013 0.000 1.036 462 L HN 0.270 nan 8.230 nan 0.000 0.441 463 D N 0.144 120.570 120.400 0.043 0.000 2.423 463 D HA 0.130 4.770 4.640 0.000 0.000 0.208 463 D C 1.066 177.397 176.300 0.053 0.000 1.068 463 D CA 0.180 54.202 54.000 0.038 0.000 0.860 463 D CB 0.596 41.417 40.800 0.036 0.000 0.992 463 D HN 0.162 nan 8.370 nan 0.000 0.504 464 A N 1.989 124.858 122.820 0.082 0.000 2.410 464 A HA 0.236 4.556 4.320 0.000 0.000 0.292 464 A C 1.554 179.193 177.584 0.092 0.000 1.232 464 A CA -0.298 51.812 52.037 0.121 0.000 0.893 464 A CB -0.545 18.555 19.000 0.167 0.000 1.131 464 A HN 0.283 nan 8.150 nan 0.000 0.530 465 I N -1.258 119.325 120.570 0.023 0.000 2.676 465 I HA -0.058 4.112 4.170 0.000 0.000 0.259 465 I C 0.842 176.801 176.117 -0.264 0.000 1.194 465 I CA 0.712 61.912 61.300 -0.167 0.000 1.473 465 I CB -0.055 37.749 38.000 -0.328 0.000 1.096 465 I HN 0.688 nan 8.210 nan 0.000 0.443 466 W N 3.324 124.668 121.300 0.073 0.000 3.325 466 W HA 0.288 4.948 4.660 0.000 0.000 0.370 466 W C 1.065 177.656 176.519 0.120 0.000 1.169 466 W CA -0.819 56.570 57.345 0.073 0.000 1.874 466 W CB -0.148 29.380 29.460 0.114 0.000 1.076 466 W HN 0.078 nan 8.180 nan 0.000 0.684 467 R N 1.061 121.736 120.500 0.292 0.000 2.756 467 R HA 0.547 4.887 4.340 0.000 0.000 0.264 467 R C 0.486 176.864 176.300 0.129 0.000 1.026 467 R CA 0.925 57.242 56.100 0.360 0.000 1.121 467 R CB 0.364 30.916 30.300 0.420 0.000 0.999 467 R HN 0.086 nan 8.270 nan 0.000 0.449 468 G N 1.005 109.761 108.800 -0.073 0.000 2.359 468 G HA2 0.142 4.102 3.960 0.000 0.000 0.293 468 G HA3 0.142 4.102 3.960 0.000 0.000 0.293 468 G C -2.014 172.276 174.900 -1.017 0.000 1.300 468 G CA -0.762 43.664 45.100 -1.123 0.000 0.888 468 G HN 0.515 nan 8.290 nan 0.000 0.541 469 F N 1.294 120.494 119.950 -1.251 0.000 2.391 469 F HA 0.737 5.264 4.527 0.000 0.000 0.359 469 F C -0.545 175.035 175.800 -0.367 0.000 1.122 469 F CA -1.276 56.306 58.000 -0.697 0.000 1.120 469 F CB 0.660 39.281 39.000 -0.632 0.000 1.142 469 F HN 0.373 nan 8.300 nan 0.000 0.483 470 Y N 7.373 127.308 120.300 -0.609 0.000 2.327 470 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 470 Y C 0.531 176.172 175.900 -0.430 0.000 1.035 470 Y CA -0.473 57.372 58.100 -0.426 0.000 1.165 470 Y CB 0.609 38.872 38.460 -0.329 0.000 1.181 470 Y HN 0.517 nan 8.280 nan 0.000 0.494 471 I N -0.137 120.345 120.570 -0.146 0.000 3.457 471 I HA 1.064 5.234 4.170 0.000 0.000 0.307 471 I C -1.229 174.891 176.117 0.004 0.000 1.138 471 I CA -1.603 59.666 61.300 -0.051 0.000 0.974 471 I CB 2.402 40.396 38.000 -0.011 0.000 1.324 471 I HN 0.470 nan 8.210 nan 0.000 0.485 472 A N 0.432 123.291 122.820 0.065 0.000 2.491 472 A HA 0.608 4.928 4.320 0.000 0.000 0.293 472 A C 0.284 177.960 177.584 0.152 0.000 1.047 472 A CA -0.062 52.034 52.037 0.098 0.000 0.735 472 A CB 1.071 20.138 19.000 0.111 0.000 1.281 472 A HN 1.107 nan 8.150 nan 0.000 0.398 473 G N 0.666 109.531 108.800 0.108 0.000 2.450 473 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 473 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 473 G C 0.405 175.456 174.900 0.251 0.000 1.130 473 G CA 1.313 46.484 45.100 0.119 0.000 0.760 473 G HN 0.759 nan 8.290 nan 0.000 0.557 474 D N 0.262 120.763 120.400 0.168 0.000 2.313 474 D HA 0.231 4.871 4.640 0.000 0.000 0.239 474 D C -0.771 175.541 176.300 0.021 0.000 1.142 474 D CA -2.602 51.461 54.000 0.106 0.000 0.847 474 D CB 1.888 42.721 40.800 0.055 0.000 1.082 474 D HN 0.010 nan 8.370 nan 0.000 0.480 475 P HA -0.259 nan 4.420 nan 0.000 0.216 475 P C 1.160 178.382 177.300 -0.131 0.000 1.154 475 P CA 1.523 64.323 63.100 -0.499 0.000 0.865 475 P CB 0.114 31.258 31.700 -0.928 0.000 0.789 476 A N -0.093 122.662 122.820 -0.109 0.000 1.927 476 A HA -0.224 4.096 4.320 0.000 0.000 0.220 476 A C 2.284 179.893 177.584 0.042 0.000 1.185 476 A CA 2.129 54.126 52.037 -0.067 0.000 0.639 476 A CB -1.664 17.284 19.000 -0.087 0.000 0.820 476 A HN 0.231 nan 8.150 nan 0.000 0.451 477 L N -0.590 120.673 121.223 0.066 0.000 2.023 477 L HA 0.049 4.389 4.340 0.000 0.000 0.205 477 L C 2.717 179.737 176.870 0.249 0.000 1.073 477 L CA 2.245 57.166 54.840 0.135 0.000 0.745 477 L CB -1.067 41.073 42.059 0.135 0.000 0.900 477 L HN 0.336 nan 8.230 nan 0.000 0.435 478 A N -1.329 121.615 122.820 0.208 0.000 1.908 478 A HA -0.316 4.004 4.320 0.000 0.000 0.218 478 A C 2.329 180.061 177.584 0.246 0.000 1.181 478 A CA 1.896 54.063 52.037 0.218 0.000 0.627 478 A CB -1.344 17.749 19.000 0.156 0.000 0.818 478 A HN 0.641 nan 8.150 nan 0.000 0.445 479 Y N 0.845 121.168 120.300 0.038 0.000 2.102 479 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 479 Y C 2.390 178.288 175.900 -0.004 0.000 1.178 479 Y CA 1.809 59.910 58.100 0.001 0.000 1.146 479 Y CB -0.755 37.680 38.460 -0.041 0.000 0.968 479 Y HN 0.262 nan 8.280 nan 0.000 0.504 480 G N -2.033 106.864 108.800 0.162 0.000 2.564 480 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 480 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 480 G C 0.691 175.414 174.900 -0.295 0.000 1.124 480 G CA 0.999 46.039 45.100 -0.099 0.000 0.764 480 G HN 0.608 nan 8.290 nan 0.000 0.550 481 Y N -0.622 119.621 120.300 -0.095 0.000 2.481 481 Y HA 0.500 5.050 4.550 0.000 0.000 0.247 481 Y C 1.719 177.536 175.900 -0.137 0.000 1.151 481 Y CA -0.369 57.663 58.100 -0.114 0.000 1.238 481 Y CB 0.620 38.992 38.460 -0.147 0.000 1.179 481 Y HN 0.160 nan 8.280 nan 0.000 0.524 482 A N 1.892 124.669 122.820 -0.072 0.000 3.091 482 A HA 0.466 4.786 4.320 0.000 0.000 0.264 482 A C -0.032 177.485 177.584 -0.112 0.000 1.673 482 A CA -0.101 51.860 52.037 -0.126 0.000 1.362 482 A CB -1.065 17.787 19.000 -0.246 0.000 1.137 482 A HN 0.523 nan 8.150 nan 0.000 0.617 483 Q N -0.334 119.463 119.800 -0.006 0.000 2.578 483 Q HA 0.347 4.687 4.340 0.000 0.000 0.284 483 Q C -1.746 174.287 176.000 0.054 0.000 0.960 483 Q CA -1.095 54.709 55.803 0.002 0.000 0.809 483 Q CB 0.720 29.426 28.738 -0.052 0.000 1.462 483 Q HN 0.244 nan 8.270 nan 0.000 0.392 484 D N 0.960 121.374 120.400 0.023 0.000 2.400 484 D HA -0.011 4.629 4.640 0.000 0.000 0.238 484 D C -0.074 176.184 176.300 -0.069 0.000 1.157 484 D CA 0.364 54.330 54.000 -0.057 0.000 0.889 484 D CB 0.929 41.686 40.800 -0.071 0.000 1.199 484 D HN 0.565 nan 8.370 nan 0.000 0.436 485 Q N 0.109 119.836 119.800 -0.122 0.000 2.159 485 Q HA 0.123 4.463 4.340 0.000 0.000 0.217 485 Q C -0.483 175.469 176.000 -0.080 0.000 0.818 485 Q CA 0.061 55.818 55.803 -0.076 0.000 1.008 485 Q CB 1.050 29.762 28.738 -0.043 0.000 1.148 485 Q HN 0.352 nan 8.270 nan 0.000 0.491 486 E N 1.269 121.411 120.200 -0.098 0.000 2.347 486 E HA 0.224 4.574 4.350 0.000 0.000 0.285 486 E C -2.665 173.892 176.600 -0.072 0.000 0.925 486 E CA -1.592 54.762 56.400 -0.078 0.000 0.779 486 E CB 2.178 31.827 29.700 -0.085 0.000 1.233 486 E HN -0.009 nan 8.360 nan 0.000 0.414 487 P HA -0.010 nan 4.420 nan 0.000 0.271 487 P C -0.336 176.942 177.300 -0.037 0.000 1.238 487 P CA 0.025 63.103 63.100 -0.038 0.000 0.794 487 P CB 1.126 32.809 31.700 -0.027 0.000 0.959 488 D N -1.167 119.218 120.400 -0.025 0.000 2.487 488 D HA 0.254 4.894 4.640 0.000 0.000 0.262 488 D C 1.232 177.523 176.300 -0.014 0.000 1.130 488 D CA -0.412 53.577 54.000 -0.020 0.000 1.038 488 D CB 1.812 42.606 40.800 -0.011 0.000 1.142 488 D HN 0.265 nan 8.370 nan 0.000 0.575 489 A N 1.181 123.995 122.820 -0.010 0.000 2.032 489 A HA -0.198 4.122 4.320 0.000 0.000 0.221 489 A C 1.451 179.032 177.584 -0.006 0.000 1.165 489 A CA 1.480 53.512 52.037 -0.007 0.000 0.645 489 A CB -0.413 18.584 19.000 -0.004 0.000 0.807 489 A HN 0.590 nan 8.150 nan 0.000 0.453 490 R N -1.663 118.834 120.500 -0.004 0.000 3.130 490 R HA 0.441 4.781 4.340 0.000 0.000 0.348 490 R C 0.887 177.185 176.300 -0.004 0.000 1.241 490 R CA 0.271 56.370 56.100 -0.003 0.000 1.141 490 R CB -0.878 29.422 30.300 0.000 0.000 1.453 490 R HN 0.483 nan 8.270 nan 0.000 0.590 491 G N 1.444 110.240 108.800 -0.007 0.000 2.249 491 G HA2 -0.413 3.547 3.960 0.000 0.000 0.273 491 G HA3 -0.413 3.547 3.960 0.000 0.000 0.273 491 G C 0.211 175.105 174.900 -0.009 0.000 0.995 491 G CA 0.988 46.083 45.100 -0.009 0.000 0.671 491 G HN 0.505 nan 8.290 nan 0.000 0.539 492 R N -0.784 119.712 120.500 -0.007 0.000 2.532 492 R HA 0.745 5.085 4.340 0.000 0.000 0.272 492 R C 0.262 176.557 176.300 -0.010 0.000 1.032 492 R CA -0.605 55.491 56.100 -0.005 0.000 1.089 492 R CB 0.961 31.261 30.300 0.001 0.000 1.098 492 R HN 0.197 nan 8.270 nan 0.000 0.526 493 I N 3.786 124.350 120.570 -0.009 0.000 2.466 493 I HA 0.268 4.438 4.170 0.000 0.000 0.279 493 I C 0.098 176.212 176.117 -0.005 0.000 1.033 493 I CA -0.810 60.481 61.300 -0.014 0.000 1.123 493 I CB 0.831 38.819 38.000 -0.021 0.000 1.237 493 I HN 0.529 nan 8.210 nan 0.000 0.460 494 R N 4.778 125.280 120.500 0.004 0.000 2.577 494 R HA 0.346 4.686 4.340 0.000 0.000 0.269 494 R C -0.401 175.908 176.300 0.015 0.000 1.084 494 R CA -0.564 55.546 56.100 0.016 0.000 1.163 494 R CB 0.351 30.671 30.300 0.032 0.000 1.100 494 R HN 0.534 nan 8.270 nan 0.000 0.547 495 N N -0.414 118.294 118.700 0.013 0.000 2.371 495 N HA 0.177 4.917 4.740 0.000 0.000 0.243 495 N C 0.124 175.639 175.510 0.009 0.000 1.287 495 N CA -0.045 52.998 53.050 -0.011 0.000 0.911 495 N CB 0.293 38.774 38.487 -0.011 0.000 1.142 495 N HN 0.742 nan 8.380 nan 0.000 0.451 496 G N -1.779 106.999 108.800 -0.037 0.000 3.212 496 G HA2 0.741 4.701 3.960 0.000 0.000 0.188 496 G HA3 0.741 4.701 3.960 0.000 0.000 0.188 496 G C -1.481 173.381 174.900 -0.064 0.000 1.254 496 G CA -0.274 44.814 45.100 -0.020 0.000 0.957 496 G HN 0.857 nan 8.290 nan 0.000 0.596 497 A N -1.258 121.489 122.820 -0.121 0.000 2.479 497 A HA 0.767 5.087 4.320 0.000 0.000 0.296 497 A C -1.335 176.188 177.584 -0.103 0.000 1.121 497 A CA -0.559 51.402 52.037 -0.126 0.000 0.743 497 A CB 1.413 20.230 19.000 -0.305 0.000 1.323 497 A HN 0.556 nan 8.150 nan 0.000 0.415 498 L N 1.625 122.848 121.223 -0.000 0.000 2.287 498 L HA 0.414 4.754 4.340 0.000 0.000 0.287 498 L C -1.292 175.667 176.870 0.149 0.000 1.022 498 L CA -0.737 54.166 54.840 0.106 0.000 0.814 498 L CB 1.283 43.460 42.059 0.197 0.000 1.217 498 L HN 0.532 nan 8.230 nan 0.000 0.420 499 L N 4.375 125.697 121.223 0.165 0.000 2.334 499 L HA 0.475 4.815 4.340 0.000 0.000 0.275 499 L C 0.131 177.167 176.870 0.277 0.000 1.036 499 L CA -0.284 54.654 54.840 0.163 0.000 0.807 499 L CB 1.588 43.717 42.059 0.116 0.000 1.231 499 L HN 0.434 nan 8.230 nan 0.000 0.438 500 R N 1.609 122.255 120.500 0.243 0.000 2.229 500 R HA 0.566 4.906 4.340 0.000 0.000 0.328 500 R C -1.071 175.395 176.300 0.277 0.000 1.009 500 R CA -0.677 55.563 56.100 0.233 0.000 0.864 500 R CB 1.320 31.762 30.300 0.236 0.000 1.085 500 R HN 0.305 nan 8.270 nan 0.000 0.453 501 V N 4.773 124.785 119.914 0.163 0.000 2.407 501 V HA 0.278 4.398 4.120 0.000 0.000 0.278 501 V C -0.619 175.451 176.094 -0.040 0.000 1.037 501 V CA -0.509 61.862 62.300 0.119 0.000 0.900 501 V CB 0.561 32.455 31.823 0.119 0.000 0.983 501 V HN 0.564 nan 8.190 nan 0.000 0.459 502 Y N 3.171 123.511 120.300 0.067 0.000 2.509 502 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 502 Y C 0.194 176.140 175.900 0.076 0.000 1.038 502 Y CA -0.834 57.305 58.100 0.066 0.000 1.089 502 Y CB 2.235 40.682 38.460 -0.022 0.000 1.241 502 Y HN 0.536 nan 8.280 nan 0.000 0.468 503 V N -0.738 119.332 119.914 0.261 0.000 3.102 503 V HA 0.735 4.855 4.120 0.000 0.000 0.312 503 V C -3.098 173.153 176.094 0.261 0.000 1.135 503 V CA -3.439 59.015 62.300 0.256 0.000 1.022 503 V CB 2.084 34.037 31.823 0.216 0.000 1.056 503 V HN 0.447 nan 8.190 nan 0.000 0.436 504 P HA 0.355 nan 4.420 nan 0.000 0.271 504 P C 0.538 177.784 177.300 -0.088 0.000 1.216 504 P CA -0.096 62.862 63.100 -0.237 0.000 0.771 504 P CB 0.601 32.170 31.700 -0.219 0.000 0.864 505 R N 1.927 122.352 120.500 -0.125 0.000 2.117 505 R HA -0.148 4.192 4.340 0.000 0.000 0.243 505 R C 1.946 178.226 176.300 -0.035 0.000 1.143 505 R CA 2.153 58.216 56.100 -0.061 0.000 0.968 505 R CB -0.690 29.573 30.300 -0.063 0.000 0.863 505 R HN 0.606 nan 8.270 nan 0.000 0.444 506 S N 0.022 115.688 115.700 -0.057 0.000 2.520 506 S HA -0.127 4.344 4.470 0.000 0.000 0.249 506 S C 1.638 176.251 174.600 0.020 0.000 0.983 506 S CA 1.447 59.631 58.200 -0.026 0.000 0.958 506 S CB -0.165 63.008 63.200 -0.045 0.000 0.750 506 S HN 0.369 nan 8.310 nan 0.000 0.527 507 S N 0.310 116.049 115.700 0.064 0.000 2.539 507 S HA 0.337 4.807 4.470 0.000 0.000 0.221 507 S C 1.420 176.173 174.600 0.256 0.000 0.987 507 S CA -0.351 57.933 58.200 0.139 0.000 0.929 507 S CB -0.589 62.718 63.200 0.179 0.000 0.832 507 S HN 0.472 nan 8.310 nan 0.000 0.492 508 L N 1.132 122.458 121.223 0.172 0.000 2.189 508 L HA -0.013 4.327 4.340 0.000 0.000 0.214 508 L C -0.845 176.119 176.870 0.157 0.000 1.097 508 L CA 1.128 56.074 54.840 0.177 0.000 0.764 508 L CB -1.641 40.422 42.059 0.008 0.000 0.900 508 L HN 0.282 nan 8.230 nan 0.000 0.436 509 P HA -0.122 nan 4.420 nan 0.000 0.222 509 P C 1.421 178.679 177.300 -0.070 0.000 1.147 509 P CA 1.419 64.511 63.100 -0.012 0.000 0.790 509 P CB -0.078 31.634 31.700 0.020 0.000 0.780 510 G N -2.075 106.744 108.800 0.032 0.000 2.813 510 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 510 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 510 G C 0.077 174.890 174.900 -0.145 0.000 1.150 510 G CA -0.144 44.977 45.100 0.035 0.000 0.785 510 G HN 0.149 nan 8.290 nan 0.000 0.535 511 F N 0.820 120.592 119.950 -0.296 0.000 2.445 511 F HA 0.528 5.055 4.527 0.000 0.000 0.359 511 F C -0.127 175.337 175.800 -0.560 0.000 1.101 511 F CA -0.703 57.040 58.000 -0.428 0.000 1.177 511 F CB 0.567 39.211 39.000 -0.594 0.000 1.110 511 F HN -0.028 nan 8.300 nan 0.000 0.522 512 Y N 1.812 122.021 120.300 -0.151 0.000 2.633 512 Y HA 0.738 5.288 4.550 0.000 0.000 0.339 512 Y C -0.229 175.670 175.900 -0.002 0.000 1.045 512 Y CA -1.559 56.523 58.100 -0.030 0.000 1.098 512 Y CB 1.889 40.315 38.460 -0.057 0.000 1.296 512 Y HN 0.457 nan 8.280 nan 0.000 0.494 513 R N -0.517 120.129 120.500 0.244 0.000 2.808 513 R HA 0.894 5.234 4.340 0.000 0.000 0.272 513 R C -1.506 174.881 176.300 0.145 0.000 0.995 513 R CA -0.839 55.380 56.100 0.199 0.000 0.917 513 R CB 2.304 32.754 30.300 0.251 0.000 1.217 513 R HN 0.664 nan 8.270 nan 0.000 0.471 514 T N -0.820 113.801 114.554 0.111 0.000 2.843 514 T HA 0.299 4.649 4.350 0.000 0.000 0.302 514 T C -0.039 174.700 174.700 0.064 0.000 1.232 514 T CA -0.589 61.560 62.100 0.081 0.000 1.009 514 T CB 2.066 70.977 68.868 0.072 0.000 1.254 514 T HN 0.569 nan 8.240 nan 0.000 0.504 515 S N 0.907 116.637 115.700 0.049 0.000 2.470 515 S HA 0.340 4.810 4.470 0.000 0.000 0.222 515 S C 0.741 175.358 174.600 0.027 0.000 1.024 515 S CA -0.134 58.088 58.200 0.037 0.000 0.931 515 S CB -0.248 62.971 63.200 0.031 0.000 0.791 515 S HN 0.528 nan 8.310 nan 0.000 0.513 516 L N 2.733 123.973 121.223 0.030 0.000 2.461 516 L HA 0.175 4.515 4.340 0.000 0.000 0.272 516 L C 0.873 177.746 176.870 0.004 0.000 1.197 516 L CA -0.369 54.483 54.840 0.020 0.000 0.836 516 L CB -0.085 41.994 42.059 0.033 0.000 1.105 516 L HN 0.145 nan 8.230 nan 0.000 0.477 517 T N 0.303 114.846 114.554 -0.019 0.000 2.761 517 T HA 0.210 4.560 4.350 0.000 0.000 0.296 517 T C 1.329 175.958 174.700 -0.119 0.000 0.934 517 T CA -0.918 61.149 62.100 -0.054 0.000 1.091 517 T CB 0.697 69.532 68.868 -0.054 0.000 0.896 517 T HN 0.326 nan 8.240 nan 0.000 0.515 518 L N 3.407 124.523 121.223 -0.178 0.000 2.316 518 L HA -0.264 4.076 4.340 0.000 0.000 0.248 518 L C 2.826 179.188 176.870 -0.846 0.000 1.076 518 L CA 2.346 56.925 54.840 -0.435 0.000 0.857 518 L CB -2.011 39.789 42.059 -0.432 0.000 0.939 518 L HN 0.955 nan 8.230 nan 0.000 0.419 519 A N -0.184 121.895 122.820 -1.234 0.000 2.298 519 A HA -0.011 4.309 4.320 0.000 0.000 0.215 519 A C 1.298 178.653 177.584 -0.382 0.000 1.193 519 A CA 1.117 52.420 52.037 -1.223 0.000 0.697 519 A CB -1.045 17.424 19.000 -0.886 0.000 0.774 519 A HN 0.649 nan 8.150 nan 0.000 0.492 520 A N -0.075 122.601 122.820 -0.240 0.000 2.504 520 A HA 0.340 4.660 4.320 0.000 0.000 0.242 520 A C -0.446 177.154 177.584 0.027 0.000 1.100 520 A CA -0.132 51.861 52.037 -0.074 0.000 0.786 520 A CB -0.369 18.599 19.000 -0.054 0.000 1.050 520 A HN 0.243 nan 8.150 nan 0.000 0.512 521 P HA -0.167 nan 4.420 nan 0.000 0.218 521 P C 1.010 178.353 177.300 0.072 0.000 1.148 521 P CA 1.948 65.082 63.100 0.056 0.000 0.822 521 P CB 0.135 31.855 31.700 0.033 0.000 0.784 522 E N -1.225 119.012 120.200 0.062 0.000 2.364 522 E HA 0.154 4.504 4.350 0.000 0.000 0.196 522 E C 1.866 178.520 176.600 0.091 0.000 0.990 522 E CA 0.410 56.848 56.400 0.063 0.000 0.886 522 E CB -0.753 28.971 29.700 0.039 0.000 0.866 522 E HN 0.017 nan 8.360 nan 0.000 0.493 523 A N 2.090 124.985 122.820 0.126 0.000 1.969 523 A HA 0.024 4.344 4.320 0.000 0.000 0.218 523 A C 2.509 180.269 177.584 0.293 0.000 1.169 523 A CA 1.524 53.674 52.037 0.189 0.000 0.635 523 A CB -0.741 18.358 19.000 0.166 0.000 0.810 523 A HN 0.375 nan 8.150 nan 0.000 0.445 524 A N -0.170 122.875 122.820 0.375 0.000 1.870 524 A HA -0.079 4.241 4.320 0.000 0.000 0.219 524 A C 2.496 180.075 177.584 -0.008 0.000 1.224 524 A CA 2.423 54.560 52.037 0.167 0.000 0.650 524 A CB -1.641 17.426 19.000 0.112 0.000 0.836 524 A HN 0.895 nan 8.150 nan 0.000 0.454 525 G N -0.994 107.813 108.800 0.012 0.000 2.450 525 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 525 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 525 G C 1.453 176.330 174.900 -0.038 0.000 1.130 525 G CA 1.507 46.590 45.100 -0.028 0.000 0.760 525 G HN 0.595 nan 8.290 nan 0.000 0.557 526 E N 0.320 120.519 120.200 -0.002 0.000 2.107 526 E HA -0.048 4.302 4.350 0.000 0.000 0.191 526 E C 2.588 179.159 176.600 -0.050 0.000 0.982 526 E CA 0.746 57.139 56.400 -0.011 0.000 0.809 526 E CB -0.366 29.348 29.700 0.024 0.000 0.756 526 E HN 0.206 nan 8.360 nan 0.000 0.459 527 V N 0.938 120.827 119.914 -0.041 0.000 2.358 527 V HA -0.201 3.919 4.120 0.000 0.000 0.246 527 V C 2.092 178.038 176.094 -0.246 0.000 1.047 527 V CA 2.109 64.343 62.300 -0.109 0.000 1.035 527 V CB -0.503 31.287 31.823 -0.055 0.000 0.658 527 V HN 0.290 nan 8.190 nan 0.000 0.452 528 E N -0.134 119.923 120.200 -0.238 0.000 2.153 528 E HA -0.241 4.109 4.350 0.000 0.000 0.194 528 E C 2.410 178.855 176.600 -0.258 0.000 0.988 528 E CA 1.103 57.329 56.400 -0.290 0.000 0.811 528 E CB -0.177 29.392 29.700 -0.217 0.000 0.746 528 E HN 0.455 nan 8.360 nan 0.000 0.466 529 R N 0.861 121.254 120.500 -0.179 0.000 2.073 529 R HA -0.144 4.196 4.340 0.000 0.000 0.234 529 R C 2.258 178.440 176.300 -0.197 0.000 1.134 529 R CA 1.031 57.044 56.100 -0.144 0.000 0.952 529 R CB -0.152 30.097 30.300 -0.085 0.000 0.850 529 R HN 0.132 nan 8.270 nan 0.000 0.433 530 L N 0.426 121.501 121.223 -0.246 0.000 1.976 530 L HA -0.182 4.158 4.340 0.000 0.000 0.209 530 L C 2.627 179.047 176.870 -0.750 0.000 1.071 530 L CA 1.321 55.940 54.840 -0.370 0.000 0.746 530 L CB -0.477 41.402 42.059 -0.299 0.000 0.890 530 L HN 0.282 nan 8.230 nan 0.000 0.432 531 I N -0.340 119.750 120.570 -0.800 0.000 2.248 531 I HA -0.310 3.860 4.170 0.000 0.000 0.248 531 I C 1.541 177.302 176.117 -0.592 0.000 1.107 531 I CA 1.589 62.376 61.300 -0.855 0.000 1.373 531 I CB -0.241 37.293 38.000 -0.776 0.000 1.055 531 I HN 0.628 nan 8.210 nan 0.000 0.418 532 G N 0.025 108.563 108.800 -0.436 0.000 2.176 532 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 532 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 532 G C 0.135 174.969 174.900 -0.111 0.000 0.986 532 G CA 0.432 45.405 45.100 -0.212 0.000 0.643 532 G HN 0.836 nan 8.290 nan 0.000 0.522 533 H N -2.847 116.137 119.070 -0.142 0.000 2.967 533 H HA 0.693 5.249 4.556 0.000 0.000 0.318 533 H C -3.415 171.832 175.328 -0.134 0.000 1.375 533 H CA -1.836 54.143 56.048 -0.116 0.000 1.132 533 H CB 0.149 29.850 29.762 -0.101 0.000 1.848 533 H HN 0.086 nan 8.280 nan 0.000 0.524 534 P HA 0.074 nan 4.420 nan 0.000 0.268 534 P C 0.126 177.451 177.300 0.041 0.000 1.205 534 P CA -0.214 62.887 63.100 0.002 0.000 0.771 534 P CB 0.586 32.284 31.700 -0.002 0.000 0.858 535 L N 4.747 125.886 121.223 -0.141 0.000 2.483 535 L HA 0.102 4.442 4.340 0.000 0.000 0.277 535 L C -1.363 175.449 176.870 -0.097 0.000 1.248 535 L CA -1.210 53.508 54.840 -0.204 0.000 0.825 535 L CB -0.440 41.348 42.059 -0.452 0.000 1.096 535 L HN 0.336 nan 8.230 nan 0.000 0.512 536 P HA 0.136 nan 4.420 nan 0.000 0.274 536 P C -0.815 176.477 177.300 -0.013 0.000 1.256 536 P CA -0.540 62.502 63.100 -0.097 0.000 0.795 536 P CB 0.678 32.369 31.700 -0.016 0.000 1.038 537 L N 1.203 122.381 121.223 -0.074 0.000 2.461 537 L HA 0.095 4.435 4.340 0.000 0.000 0.272 537 L C 1.769 178.644 176.870 0.008 0.000 1.197 537 L CA -0.096 54.720 54.840 -0.041 0.000 0.836 537 L CB -0.084 41.884 42.059 -0.151 0.000 1.105 537 L HN 0.401 nan 8.230 nan 0.000 0.477 538 R N 2.158 122.683 120.500 0.041 0.000 2.076 538 R HA 0.407 4.747 4.340 0.000 0.000 0.125 538 R C 0.173 176.460 176.300 -0.022 0.000 1.907 538 R CA -0.174 55.923 56.100 -0.005 0.000 1.623 538 R CB -0.441 29.808 30.300 -0.085 0.000 1.357 538 R HN 0.413 nan 8.270 nan 0.000 0.476 539 L N 3.390 124.602 121.223 -0.018 0.000 2.796 539 L HA 0.199 4.539 4.340 0.000 0.000 0.235 539 L C -1.048 175.793 176.870 -0.048 0.000 1.344 539 L CA -0.198 54.625 54.840 -0.029 0.000 1.245 539 L CB -0.637 41.415 42.059 -0.011 0.000 1.556 539 L HN 0.463 nan 8.230 nan 0.000 0.423 540 D N -0.440 119.886 120.400 -0.122 0.000 2.725 540 D HA 0.744 5.384 4.640 0.000 0.000 0.292 540 D C -1.038 175.037 176.300 -0.373 0.000 1.288 540 D CA -0.619 53.260 54.000 -0.202 0.000 0.784 540 D CB 1.324 42.103 40.800 -0.034 0.000 1.308 540 D HN 0.022 nan 8.370 nan 0.000 0.429 541 A N -0.524 121.991 122.820 -0.509 0.000 2.593 541 A HA 0.855 5.175 4.320 0.000 0.000 0.290 541 A C -1.626 175.770 177.584 -0.315 0.000 1.126 541 A CA -0.825 50.888 52.037 -0.539 0.000 0.695 541 A CB 1.460 19.875 19.000 -0.974 0.000 1.290 541 A HN 0.779 nan 8.150 nan 0.000 0.414 542 I N 0.009 120.441 120.570 -0.230 0.000 2.722 542 I HA 0.592 4.762 4.170 0.000 0.000 0.295 542 I C -0.877 175.201 176.117 -0.064 0.000 1.161 542 I CA -0.047 61.198 61.300 -0.093 0.000 1.032 542 I CB 2.477 40.468 38.000 -0.016 0.000 1.244 542 I HN 0.676 nan 8.210 nan 0.000 0.421 543 T N 4.337 118.900 114.554 0.015 0.000 2.912 543 T HA 0.904 5.254 4.350 0.000 0.000 0.288 543 T C -0.425 174.329 174.700 0.091 0.000 1.030 543 T CA -0.585 61.563 62.100 0.081 0.000 1.020 543 T CB 1.793 70.800 68.868 0.233 0.000 1.056 543 T HN 0.952 nan 8.240 nan 0.000 0.480 544 G N 1.866 110.710 108.800 0.072 0.000 2.355 544 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 544 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 544 G C -3.473 171.447 174.900 0.035 0.000 1.507 544 G CA -1.005 44.128 45.100 0.055 0.000 0.823 544 G HN 0.455 nan 8.290 nan 0.000 0.569 545 P HA 0.079 nan 4.420 nan 0.000 0.260 545 P C 1.067 178.367 177.300 0.000 0.000 1.172 545 P CA 0.365 63.474 63.100 0.015 0.000 0.760 545 P CB 0.552 32.257 31.700 0.008 0.000 0.773 546 E N 4.010 124.218 120.200 0.014 0.000 2.209 546 E HA -0.204 4.146 4.350 0.000 0.000 0.196 546 E C 0.003 176.591 176.600 -0.021 0.000 0.993 546 E CA 0.992 57.398 56.400 0.010 0.000 0.819 546 E CB -0.148 29.577 29.700 0.041 0.000 0.745 546 E HN 0.651 nan 8.360 nan 0.000 0.477 547 E N -0.425 119.765 120.200 -0.016 0.000 2.421 547 E HA 0.126 4.476 4.350 0.000 0.000 0.278 547 E C -1.258 175.333 176.600 -0.015 0.000 1.141 547 E CA -1.088 55.296 56.400 -0.026 0.000 0.880 547 E CB 0.049 29.734 29.700 -0.025 0.000 1.381 547 E HN -0.076 nan 8.360 nan 0.000 0.436 548 E N 0.736 120.927 120.200 -0.017 0.000 2.966 548 E HA 0.066 4.416 4.350 0.000 0.000 0.254 548 E C 1.067 177.664 176.600 -0.006 0.000 0.923 548 E CA 1.940 58.334 56.400 -0.010 0.000 0.960 548 E CB -0.371 29.323 29.700 -0.011 0.000 0.901 548 E HN 1.028 nan 8.360 nan 0.000 0.525 549 G N 3.037 111.836 108.800 -0.002 0.000 2.200 549 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 549 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 549 G C 0.608 175.509 174.900 0.002 0.000 0.993 549 G CA 0.657 45.757 45.100 0.000 0.000 0.701 549 G HN 0.932 nan 8.290 nan 0.000 0.524 550 G N -0.760 108.042 108.800 0.003 0.000 2.547 550 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 550 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 550 G C 0.547 175.457 174.900 0.016 0.000 1.211 550 G CA -0.454 44.650 45.100 0.008 0.000 0.950 550 G HN 0.674 nan 8.290 nan 0.000 0.504 551 R N -0.854 119.660 120.500 0.024 0.000 2.707 551 R HA 0.280 4.620 4.340 0.000 0.000 0.270 551 R C -0.871 175.455 176.300 0.044 0.000 1.083 551 R CA -0.672 55.447 56.100 0.033 0.000 1.182 551 R CB 0.124 30.447 30.300 0.037 0.000 1.084 551 R HN 0.144 nan 8.270 nan 0.000 0.528 552 L N 1.142 122.395 121.223 0.051 0.000 2.371 552 L HA 0.190 4.530 4.340 0.000 0.000 0.272 552 L C 0.512 177.424 176.870 0.071 0.000 1.124 552 L CA 0.241 55.117 54.840 0.060 0.000 0.816 552 L CB 0.556 42.657 42.059 0.069 0.000 1.129 552 L HN 0.723 nan 8.230 nan 0.000 0.448 553 E N 0.548 120.787 120.200 0.065 0.000 2.234 553 E HA 0.536 4.886 4.350 0.000 0.000 0.266 553 E C -1.204 175.413 176.600 0.028 0.000 0.877 553 E CA -0.755 55.681 56.400 0.061 0.000 0.758 553 E CB 1.483 31.234 29.700 0.086 0.000 1.170 553 E HN 0.435 nan 8.360 nan 0.000 0.415 554 T N 3.924 118.483 114.554 0.007 0.000 2.845 554 T HA 0.394 4.744 4.350 0.000 0.000 0.288 554 T C 0.055 174.640 174.700 -0.192 0.000 0.980 554 T CA -0.383 61.691 62.100 -0.042 0.000 1.071 554 T CB 0.370 69.253 68.868 0.025 0.000 0.941 554 T HN 0.407 nan 8.240 nan 0.000 0.487 555 I N 4.085 124.488 120.570 -0.279 0.000 2.390 555 I HA 0.300 4.470 4.170 0.000 0.000 0.283 555 I C -0.305 175.572 176.117 -0.399 0.000 1.016 555 I CA -0.628 60.373 61.300 -0.498 0.000 1.151 555 I CB 1.010 38.672 38.000 -0.563 0.000 1.293 555 I HN 0.346 nan 8.210 nan 0.000 0.458 556 L N 5.715 126.724 121.223 -0.358 0.000 2.319 556 L HA 0.369 4.709 4.340 0.000 0.000 0.280 556 L C 1.177 177.819 176.870 -0.380 0.000 1.099 556 L CA -0.303 54.353 54.840 -0.306 0.000 0.828 556 L CB 0.624 42.605 42.059 -0.130 0.000 1.150 556 L HN 0.630 nan 8.230 nan 0.000 0.442 557 G N 1.869 110.484 108.800 -0.308 0.000 2.554 557 G HA2 -0.044 3.916 3.960 0.000 0.000 0.238 557 G HA3 -0.044 3.916 3.960 0.000 0.000 0.238 557 G C 0.390 175.175 174.900 -0.192 0.000 1.259 557 G CA -0.280 44.675 45.100 -0.243 0.000 0.843 557 G HN 0.848 nan 8.290 nan 0.000 0.582 558 W N 1.555 122.846 121.300 -0.015 0.000 2.317 558 W HA -0.069 4.591 4.660 0.000 0.000 0.318 558 W C -0.017 176.481 176.519 -0.036 0.000 1.227 558 W CA 1.617 58.956 57.345 -0.011 0.000 1.269 558 W CB -0.940 28.521 29.460 0.002 0.000 1.155 558 W HN 0.497 nan 8.180 nan 0.000 0.484 559 P HA -0.261 nan 4.420 nan 0.000 0.216 559 P C 1.806 179.143 177.300 0.062 0.000 1.157 559 P CA 1.748 64.910 63.100 0.103 0.000 0.880 559 P CB -0.351 31.379 31.700 0.050 0.000 0.791 560 L N -1.060 120.172 121.223 0.015 0.000 2.017 560 L HA -0.216 4.124 4.340 0.000 0.000 0.208 560 L C 2.272 179.142 176.870 0.001 0.000 1.073 560 L CA 1.885 56.716 54.840 -0.015 0.000 0.745 560 L CB -0.934 41.064 42.059 -0.102 0.000 0.894 560 L HN -0.039 nan 8.230 nan 0.000 0.432 561 A N -0.348 122.460 122.820 -0.019 0.000 1.948 561 A HA -0.256 4.064 4.320 0.000 0.000 0.220 561 A C 1.937 179.484 177.584 -0.061 0.000 1.177 561 A CA 1.879 53.873 52.037 -0.071 0.000 0.636 561 A CB -0.539 18.378 19.000 -0.138 0.000 0.815 561 A HN 0.600 nan 8.150 nan 0.000 0.449 562 E N -1.022 119.203 120.200 0.043 0.000 2.478 562 E HA -0.065 4.285 4.350 0.000 0.000 0.198 562 E C 1.163 177.773 176.600 0.017 0.000 1.046 562 E CA 0.158 56.573 56.400 0.024 0.000 0.870 562 E CB 0.013 29.746 29.700 0.056 0.000 0.818 562 E HN 0.299 nan 8.360 nan 0.000 0.527 563 R N 1.154 121.672 120.500 0.030 0.000 2.432 563 R HA 0.064 4.404 4.340 0.000 0.000 0.260 563 R C 0.749 177.098 176.300 0.081 0.000 0.935 563 R CA 0.216 56.353 56.100 0.061 0.000 1.080 563 R CB 0.241 30.580 30.300 0.065 0.000 1.155 563 R HN 0.172 nan 8.270 nan 0.000 0.531 564 T N -2.164 112.406 114.554 0.027 0.000 2.788 564 T HA 0.387 4.737 4.350 0.000 0.000 0.287 564 T C 0.422 175.108 174.700 -0.023 0.000 1.007 564 T CA -0.441 61.678 62.100 0.033 0.000 1.005 564 T CB 1.693 70.546 68.868 -0.025 0.000 1.012 564 T HN -0.207 nan 8.240 nan 0.000 0.530 565 V N 1.279 121.157 119.914 -0.059 0.000 2.588 565 V HA 0.573 4.693 4.120 0.000 0.000 0.304 565 V C -0.545 175.517 176.094 -0.054 0.000 1.042 565 V CA -0.766 61.407 62.300 -0.211 0.000 0.877 565 V CB 1.908 33.311 31.823 -0.701 0.000 0.996 565 V HN 0.914 nan 8.190 nan 0.000 0.425 566 V N 6.323 126.204 119.914 -0.055 0.000 2.540 566 V HA 0.646 4.766 4.120 0.000 0.000 0.302 566 V C -0.312 175.770 176.094 -0.019 0.000 1.035 566 V CA -0.510 61.809 62.300 0.033 0.000 0.873 566 V CB 1.790 33.618 31.823 0.008 0.000 0.992 566 V HN 0.825 nan 8.190 nan 0.000 0.428 567 I N 2.168 122.775 120.570 0.061 0.000 3.042 567 I HA 0.784 4.954 4.170 0.000 0.000 0.310 567 I C -2.908 173.164 176.117 -0.074 0.000 1.117 567 I CA -2.987 58.278 61.300 -0.058 0.000 1.003 567 I CB 2.426 40.460 38.000 0.056 0.000 1.228 567 I HN 0.328 nan 8.210 nan 0.000 0.443 568 P HA 0.113 nan 4.420 nan 0.000 0.270 568 P C -0.746 176.610 177.300 0.093 0.000 1.223 568 P CA -0.121 62.734 63.100 -0.407 0.000 0.785 568 P CB 0.778 31.686 31.700 -1.321 0.000 0.923 569 S N 0.350 116.213 115.700 0.272 0.000 2.690 569 S HA 0.578 5.048 4.470 0.000 0.000 0.291 569 S C 0.893 175.834 174.600 0.568 0.000 1.138 569 S CA -0.196 58.286 58.200 0.470 0.000 1.013 569 S CB 0.594 64.060 63.200 0.444 0.000 1.053 569 S HN 0.364 nan 8.310 nan 0.000 0.539 570 A N 2.816 125.914 122.820 0.462 0.000 2.238 570 A HA 0.389 4.709 4.320 0.000 0.000 0.210 570 A C 0.577 178.311 177.584 0.250 0.000 1.179 570 A CA -0.043 52.200 52.037 0.345 0.000 0.827 570 A CB -0.440 18.658 19.000 0.165 0.000 0.856 570 A HN 0.761 nan 8.150 nan 0.000 0.488 571 I N 3.032 123.751 120.570 0.248 0.000 2.436 571 I HA 0.154 4.324 4.170 0.000 0.000 0.289 571 I C -2.044 174.199 176.117 0.211 0.000 1.083 571 I CA -1.621 59.791 61.300 0.185 0.000 1.372 571 I CB 1.130 39.219 38.000 0.148 0.000 1.408 571 I HN 0.173 nan 8.210 nan 0.000 0.516 572 P HA 0.212 nan 4.420 nan 0.000 0.286 572 P C -0.565 176.881 177.300 0.244 0.000 1.261 572 P CA -0.403 62.813 63.100 0.193 0.000 0.821 572 P CB 1.331 33.125 31.700 0.157 0.000 1.013 573 T N -1.431 113.231 114.554 0.179 0.000 2.918 573 T HA 0.281 4.631 4.350 0.000 0.000 0.283 573 T C -0.122 174.664 174.700 0.144 0.000 1.001 573 T CA -0.669 61.511 62.100 0.133 0.000 1.041 573 T CB 0.768 69.568 68.868 -0.112 0.000 1.028 573 T HN 0.265 nan 8.240 nan 0.000 0.511 574 D N 2.215 122.718 120.400 0.172 0.000 2.249 574 D HA 0.284 4.924 4.640 0.000 0.000 0.246 574 D C -1.313 175.030 176.300 0.072 0.000 1.114 574 D CA -2.284 51.789 54.000 0.122 0.000 0.854 574 D CB 2.037 42.919 40.800 0.136 0.000 1.132 574 D HN 0.338 nan 8.370 nan 0.000 0.461 575 P HA 0.045 nan 4.420 nan 0.000 0.226 575 P C 0.653 177.976 177.300 0.038 0.000 1.161 575 P CA 0.329 63.456 63.100 0.045 0.000 0.804 575 P CB 0.703 32.432 31.700 0.048 0.000 0.829 576 R N -0.252 120.273 120.500 0.042 0.000 2.466 576 R HA 0.240 4.580 4.340 0.000 0.000 0.279 576 R C 0.728 177.049 176.300 0.035 0.000 0.976 576 R CA 0.064 56.184 56.100 0.034 0.000 1.081 576 R CB -0.358 29.961 30.300 0.031 0.000 1.215 576 R HN 0.169 nan 8.270 nan 0.000 0.546 577 N N 0.003 118.729 118.700 0.044 0.000 2.550 577 N HA 0.055 4.795 4.740 0.000 0.000 0.277 577 N C -1.063 174.480 175.510 0.056 0.000 1.595 577 N CA -0.160 52.919 53.050 0.048 0.000 0.888 577 N CB 0.927 39.448 38.487 0.058 0.000 1.424 577 N HN -0.145 nan 8.380 nan 0.000 0.501 578 V N 0.932 120.866 119.914 0.033 0.000 2.557 578 V HA 0.231 4.351 4.120 0.000 0.000 0.301 578 V C 1.534 177.638 176.094 0.017 0.000 1.026 578 V CA 1.802 64.111 62.300 0.016 0.000 1.137 578 V CB 0.698 32.520 31.823 -0.002 0.000 0.917 578 V HN 0.706 nan 8.190 nan 0.000 0.484 579 G N 3.713 112.526 108.800 0.021 0.000 2.238 579 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 579 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 579 G C 0.560 175.487 174.900 0.045 0.000 0.996 579 G CA -0.113 44.996 45.100 0.014 0.000 0.632 579 G HN 1.312 nan 8.290 nan 0.000 0.503 580 G N 0.022 108.872 108.800 0.083 0.000 2.572 580 G HA2 0.482 4.442 3.960 0.000 0.000 0.261 580 G HA3 0.482 4.442 3.960 0.000 0.000 0.261 580 G C -0.466 174.504 174.900 0.116 0.000 1.197 580 G CA 0.105 45.250 45.100 0.074 0.000 0.870 580 G HN 0.222 nan 8.290 nan 0.000 0.548 581 D N -0.424 119.980 120.400 0.007 0.000 2.283 581 D HA 0.126 4.766 4.640 0.000 0.000 0.248 581 D C 0.313 176.427 176.300 -0.310 0.000 1.072 581 D CA -0.383 53.568 54.000 -0.083 0.000 0.929 581 D CB 2.167 42.919 40.800 -0.080 0.000 1.182 581 D HN 0.142 nan 8.370 nan 0.000 0.433 582 L N 2.207 123.027 121.223 -0.671 0.000 2.584 582 L HA -0.029 4.311 4.340 0.000 0.000 0.272 582 L C 0.018 176.652 176.870 -0.393 0.000 1.195 582 L CA 0.066 54.368 54.840 -0.897 0.000 0.920 582 L CB -0.085 41.393 42.059 -0.968 0.000 1.173 582 L HN 0.226 nan 8.230 nan 0.000 0.489 583 D N 7.798 128.024 120.400 -0.289 0.000 2.352 583 D HA 0.181 4.821 4.640 0.000 0.000 0.245 583 D C -1.468 174.750 176.300 -0.136 0.000 1.224 583 D CA -1.703 52.203 54.000 -0.156 0.000 0.879 583 D CB 1.032 41.772 40.800 -0.099 0.000 1.057 583 D HN 0.432 nan 8.370 nan 0.000 0.491 584 P HA -0.266 nan 4.420 nan 0.000 0.218 584 P C 1.008 178.272 177.300 -0.060 0.000 1.147 584 P CA 1.079 64.126 63.100 -0.088 0.000 0.827 584 P CB -0.060 31.599 31.700 -0.068 0.000 0.778 585 S N -0.693 114.977 115.700 -0.050 0.000 2.603 585 S HA -0.026 4.444 4.470 0.000 0.000 0.229 585 S C 1.812 176.398 174.600 -0.023 0.000 0.972 585 S CA 0.831 59.013 58.200 -0.031 0.000 0.935 585 S CB -1.139 62.047 63.200 -0.024 0.000 0.769 585 S HN 0.333 nan 8.310 nan 0.000 0.536 586 S N 0.606 116.286 115.700 -0.033 0.000 2.535 586 S HA 0.346 4.816 4.470 0.000 0.000 0.214 586 S C 0.461 175.062 174.600 0.002 0.000 0.980 586 S CA -0.634 57.559 58.200 -0.011 0.000 0.907 586 S CB -0.599 62.594 63.200 -0.012 0.000 0.790 586 S HN 0.550 nan 8.310 nan 0.000 0.510 587 I N 3.566 124.127 120.570 -0.015 0.000 2.379 587 I HA 0.275 4.445 4.170 0.000 0.000 0.290 587 I C -2.481 173.644 176.117 0.012 0.000 1.063 587 I CA -2.279 59.022 61.300 0.002 0.000 1.351 587 I CB 0.542 38.532 38.000 -0.017 0.000 1.410 587 I HN 0.015 nan 8.210 nan 0.000 0.505 588 P HA 0.009 nan 4.420 nan 0.000 0.264 588 P C 0.231 177.533 177.300 0.004 0.000 1.193 588 P CA -0.046 63.063 63.100 0.015 0.000 0.763 588 P CB 0.614 32.327 31.700 0.020 0.000 0.810 589 D N 3.012 123.409 120.400 -0.004 0.000 2.127 589 D HA -0.201 4.439 4.640 0.000 0.000 0.190 589 D C 1.483 177.773 176.300 -0.017 0.000 1.000 589 D CA 1.629 55.623 54.000 -0.009 0.000 0.839 589 D CB -0.084 40.710 40.800 -0.010 0.000 0.955 589 D HN 0.465 nan 8.370 nan 0.000 0.446 590 K N 0.370 120.756 120.400 -0.023 0.000 2.160 590 K HA -0.209 4.111 4.320 0.000 0.000 0.206 590 K C 2.058 178.622 176.600 -0.060 0.000 1.047 590 K CA 1.144 57.407 56.287 -0.040 0.000 0.930 590 K CB -0.087 32.387 32.500 -0.042 0.000 0.720 590 K HN 0.255 nan 8.250 nan 0.000 0.450 591 E N 0.892 121.068 120.200 -0.040 0.000 2.112 591 E HA -0.221 4.129 4.350 0.000 0.000 0.190 591 E C 2.108 178.670 176.600 -0.062 0.000 0.979 591 E CA 0.784 57.151 56.400 -0.055 0.000 0.814 591 E CB 0.121 29.837 29.700 0.026 0.000 0.762 591 E HN 0.109 nan 8.360 nan 0.000 0.460 592 Q N 0.507 120.297 119.800 -0.016 0.000 2.170 592 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 592 Q C 1.783 177.766 176.000 -0.027 0.000 0.976 592 Q CA 1.795 57.599 55.803 0.002 0.000 0.858 592 Q CB -0.390 28.354 28.738 0.009 0.000 0.907 592 Q HN 0.363 nan 8.270 nan 0.000 0.433 593 A N 0.430 123.221 122.820 -0.049 0.000 1.969 593 A HA -0.034 4.286 4.320 0.000 0.000 0.218 593 A C 1.754 179.288 177.584 -0.084 0.000 1.169 593 A CA 1.256 53.265 52.037 -0.047 0.000 0.635 593 A CB -0.707 18.269 19.000 -0.039 0.000 0.810 593 A HN 0.616 nan 8.150 nan 0.000 0.445 594 I N -4.443 116.011 120.570 -0.194 0.000 3.891 594 I HA 0.306 4.476 4.170 0.000 0.000 0.331 594 I C 0.322 176.180 176.117 -0.430 0.000 1.406 594 I CA 0.257 61.333 61.300 -0.373 0.000 1.139 594 I CB 0.612 38.121 38.000 -0.817 0.000 1.056 594 I HN -0.023 nan 8.210 nan 0.000 0.399 595 S N 1.549 117.117 115.700 -0.219 0.000 2.601 595 S HA 0.536 5.006 4.470 0.000 0.000 0.244 595 S C 0.952 175.689 174.600 0.228 0.000 1.001 595 S CA -0.307 57.814 58.200 -0.132 0.000 0.984 595 S CB 0.216 63.390 63.200 -0.042 0.000 0.842 595 S HN 0.584 nan 8.310 nan 0.000 0.474 596 A N 1.423 124.327 122.820 0.141 0.000 2.406 596 A HA 0.617 4.937 4.320 0.000 0.000 0.243 596 A C -0.038 177.626 177.584 0.134 0.000 1.082 596 A CA -0.068 52.038 52.037 0.115 0.000 0.786 596 A CB 0.179 19.212 19.000 0.055 0.000 1.029 596 A HN 0.494 nan 8.150 nan 0.000 0.495 597 L N 1.364 122.585 121.223 -0.003 0.000 2.334 597 L HA 0.438 4.778 4.340 0.000 0.000 0.272 597 L C -1.981 174.747 176.870 -0.236 0.000 1.020 597 L CA -1.939 52.817 54.840 -0.140 0.000 0.812 597 L CB 1.141 43.065 42.059 -0.227 0.000 1.264 597 L HN 0.492 nan 8.230 nan 0.000 0.439 598 P HA 0.064 nan 4.420 nan 0.000 0.271 598 P C -1.326 175.661 177.300 -0.521 0.000 1.233 598 P CA -0.289 62.641 63.100 -0.284 0.000 0.789 598 P CB 0.436 32.028 31.700 -0.181 0.000 0.951 599 D N 0.316 120.531 120.400 -0.308 0.000 2.232 599 D HA 0.200 4.840 4.640 0.000 0.000 0.242 599 D C -0.972 175.238 176.300 -0.151 0.000 1.093 599 D CA -0.233 53.590 54.000 -0.295 0.000 0.845 599 D CB 0.139 40.857 40.800 -0.136 0.000 1.124 599 D HN 0.097 nan 8.370 nan 0.000 0.467 600 Y N 1.584 121.862 120.300 -0.038 0.000 2.320 600 Y HA 0.525 5.075 4.550 0.000 0.000 0.324 600 Y C 0.874 176.748 175.900 -0.043 0.000 1.190 600 Y CA -1.759 56.322 58.100 -0.032 0.000 1.215 600 Y CB 0.756 39.234 38.460 0.031 0.000 1.221 600 Y HN 0.391 nan 8.280 nan 0.000 0.486 601 A N 1.130 123.987 122.820 0.062 0.000 2.445 601 A HA 0.395 4.715 4.320 0.000 0.000 0.242 601 A C 0.410 178.057 177.584 0.104 0.000 1.075 601 A CA 0.030 52.067 52.037 -0.000 0.000 0.777 601 A CB -0.074 18.825 19.000 -0.169 0.000 1.013 601 A HN 0.819 nan 8.150 nan 0.000 0.493 602 S N 0.248 116.016 115.700 0.114 0.000 2.629 602 S HA 0.262 4.732 4.470 0.000 0.000 0.236 602 S C 0.113 174.794 174.600 0.134 0.000 1.010 602 S CA -0.180 58.100 58.200 0.135 0.000 0.981 602 S CB 0.267 63.522 63.200 0.091 0.000 0.919 602 S HN 0.684 nan 8.310 nan 0.000 0.514 603 Q N 1.580 121.472 119.800 0.152 0.000 2.372 603 Q HA 0.530 4.870 4.340 0.000 0.000 0.273 603 Q C -3.060 173.061 176.000 0.201 0.000 1.078 603 Q CA -2.013 53.867 55.803 0.129 0.000 0.806 603 Q CB 1.419 30.206 28.738 0.081 0.000 1.332 603 Q HN -0.048 nan 8.270 nan 0.000 0.435 604 P HA 0.023 nan 4.420 nan 0.000 0.264 604 P C -0.051 177.364 177.300 0.191 0.000 1.179 604 P CA 0.431 63.609 63.100 0.129 0.000 0.763 604 P CB 0.539 32.247 31.700 0.013 0.000 0.806 605 G N 0.000 108.960 108.800 0.266 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 45.217 45.100 0.195 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925