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 3b78_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 LDAITGPEEE DATA SEQUENCE GGHLETILGW 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 0.000 177.205 177.584 -0.631 0.000 1.274 399 A CA 0.000 51.820 52.037 -0.361 0.000 0.836 399 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 400 F N 1.568 121.467 119.950 -0.086 0.000 2.775 400 F HA 0.278 4.805 4.527 0.000 0.000 0.313 400 F C 1.071 176.849 175.800 -0.038 0.000 1.121 400 F CA 0.104 58.036 58.000 -0.113 0.000 1.206 400 F CB 0.782 39.649 39.000 -0.222 0.000 1.052 400 F HN 0.487 nan 8.300 nan 0.000 0.524 401 L N -0.112 121.188 121.223 0.129 0.000 2.592 401 L HA 0.403 4.743 4.340 0.000 0.000 0.227 401 L C 1.363 178.409 176.870 0.293 0.000 1.127 401 L CA 0.416 55.401 54.840 0.241 0.000 0.884 401 L CB -0.653 41.490 42.059 0.140 0.000 1.065 401 L HN 0.338 nan 8.230 nan 0.000 0.457 402 G N 0.442 109.319 108.800 0.129 0.000 2.642 402 G HA2 -0.213 3.747 3.960 0.000 0.000 0.231 402 G HA3 -0.213 3.747 3.960 0.000 0.000 0.231 402 G C -0.874 174.053 174.900 0.045 0.000 1.338 402 G CA -0.647 44.489 45.100 0.060 0.000 0.883 402 G HN 0.154 nan 8.290 nan 0.000 0.570 403 D N 1.202 121.609 120.400 0.011 0.000 2.163 403 D HA 0.678 5.319 4.640 0.000 0.000 0.248 403 D C 0.836 177.146 176.300 0.016 0.000 1.035 403 D CA 1.373 55.378 54.000 0.009 0.000 0.872 403 D CB 1.174 41.968 40.800 -0.010 0.000 1.183 403 D HN 1.632 nan 8.370 nan 0.000 0.445 404 G N 0.075 108.893 108.800 0.029 0.000 2.332 404 G HA2 0.377 4.337 3.960 0.000 0.000 0.265 404 G HA3 0.377 4.337 3.960 0.000 0.000 0.265 404 G C -0.088 174.841 174.900 0.049 0.000 1.329 404 G CA -0.329 44.791 45.100 0.034 0.000 0.949 404 G HN 0.611 nan 8.290 nan 0.000 0.476 405 G N -1.005 107.828 108.800 0.055 0.000 2.588 405 G HA2 0.475 4.435 3.960 0.000 0.000 0.278 405 G HA3 0.475 4.435 3.960 0.000 0.000 0.278 405 G C -0.655 174.289 174.900 0.073 0.000 1.307 405 G CA -0.040 45.092 45.100 0.052 0.000 1.016 405 G HN 0.515 nan 8.290 nan 0.000 0.503 406 D N -0.170 120.262 120.400 0.055 0.000 2.371 406 D HA 0.192 4.832 4.640 0.000 0.000 0.256 406 D C 0.335 176.674 176.300 0.065 0.000 1.193 406 D CA 0.162 54.197 54.000 0.060 0.000 0.881 406 D CB 1.516 42.323 40.800 0.011 0.000 1.143 406 D HN -0.060 nan 8.370 nan 0.000 0.473 407 V N 2.843 122.832 119.914 0.124 0.000 2.530 407 V HA 0.294 4.414 4.120 0.000 0.000 0.282 407 V C 0.634 176.714 176.094 -0.023 0.000 1.048 407 V CA -0.044 62.290 62.300 0.057 0.000 0.997 407 V CB 1.048 32.885 31.823 0.023 0.000 0.987 407 V HN 0.683 nan 8.190 nan 0.000 0.477 408 S N 4.518 120.095 115.700 -0.206 0.000 2.618 408 S HA 0.810 5.280 4.470 0.000 0.000 0.277 408 S C -1.175 173.180 174.600 -0.407 0.000 1.138 408 S CA -0.794 57.262 58.200 -0.239 0.000 0.844 408 S CB 1.697 64.847 63.200 -0.083 0.000 1.127 408 S HN 0.239 nan 8.310 nan 0.000 0.474 409 F N 1.179 121.175 119.950 0.077 0.000 2.443 409 F HA 0.816 5.344 4.527 0.000 0.000 0.335 409 F C 0.782 176.616 175.800 0.056 0.000 1.104 409 F CA -0.277 57.761 58.000 0.062 0.000 1.013 409 F CB 2.099 41.132 39.000 0.055 0.000 1.136 409 F HN 0.785 nan 8.300 nan 0.000 0.470 410 S N 0.495 116.328 115.700 0.222 0.000 2.596 410 S HA 0.326 4.796 4.470 0.000 0.000 0.270 410 S C 0.485 175.163 174.600 0.130 0.000 1.155 410 S CA -0.499 57.788 58.200 0.144 0.000 0.827 410 S CB 1.569 64.826 63.200 0.095 0.000 1.130 410 S HN 0.620 nan 8.310 nan 0.000 0.467 411 T N 2.514 117.127 114.554 0.100 0.000 2.803 411 T HA -0.077 4.273 4.350 0.000 0.000 0.269 411 T C 1.547 176.295 174.700 0.079 0.000 1.052 411 T CA 1.470 63.620 62.100 0.082 0.000 1.136 411 T CB -0.274 68.633 68.868 0.064 0.000 0.864 411 T HN 0.609 nan 8.240 nan 0.000 0.467 412 R N 0.815 121.361 120.500 0.076 0.000 2.316 412 R HA 0.350 4.690 4.340 0.000 0.000 0.202 412 R C 1.218 177.568 176.300 0.084 0.000 1.029 412 R CA 0.322 56.464 56.100 0.070 0.000 1.018 412 R CB -0.042 30.294 30.300 0.059 0.000 0.888 412 R HN 0.403 nan 8.270 nan 0.000 0.471 413 G N 0.026 108.888 108.800 0.103 0.000 2.440 413 G HA2 -0.175 3.785 3.960 0.000 0.000 0.684 413 G HA3 -0.175 3.785 3.960 0.000 0.000 0.684 413 G C -0.746 174.229 174.900 0.124 0.000 1.309 413 G CA -1.039 44.136 45.100 0.125 0.000 0.931 413 G HN -0.005 nan 8.290 nan 0.000 0.612 414 T N 2.750 117.390 114.554 0.143 0.000 2.817 414 T HA 0.368 4.719 4.350 0.000 0.000 0.295 414 T C 0.512 175.251 174.700 0.066 0.000 0.958 414 T CA 0.075 62.211 62.100 0.060 0.000 1.157 414 T CB 0.830 69.726 68.868 0.047 0.000 0.898 414 T HN 0.524 nan 8.240 nan 0.000 0.536 415 Q N 2.951 122.748 119.800 -0.004 0.000 2.327 415 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 415 Q C 0.624 176.673 176.000 0.081 0.000 0.952 415 Q CA -0.216 55.609 55.803 0.037 0.000 0.884 415 Q CB 0.426 29.169 28.738 0.008 0.000 1.224 415 Q HN 0.622 nan 8.270 nan 0.000 0.422 416 N N 1.344 120.108 118.700 0.107 0.000 2.738 416 N HA -0.200 4.540 4.740 0.000 0.000 0.249 416 N C -1.389 174.277 175.510 0.260 0.000 1.047 416 N CA 0.748 53.877 53.050 0.132 0.000 0.707 416 N CB -0.710 37.840 38.487 0.105 0.000 0.937 416 N HN 0.688 nan 8.380 nan 0.000 0.545 417 W N 1.568 122.863 121.300 -0.008 0.000 2.538 417 W HA 0.219 4.879 4.660 0.000 0.000 0.291 417 W C -0.187 176.343 176.519 0.019 0.000 1.020 417 W CA -0.265 57.082 57.345 0.003 0.000 1.375 417 W CB 0.711 30.170 29.460 -0.003 0.000 1.247 417 W HN 0.082 nan 8.180 nan 0.000 0.377 418 T N -0.633 113.750 114.554 -0.285 0.000 2.912 418 T HA 0.275 4.626 4.350 0.000 0.000 0.280 418 T C 0.986 175.449 174.700 -0.395 0.000 0.989 418 T CA -0.564 61.394 62.100 -0.236 0.000 0.995 418 T CB 2.046 70.823 68.868 -0.151 0.000 1.077 418 T HN 0.074 nan 8.240 nan 0.000 0.531 419 V N 1.339 121.124 119.914 -0.214 0.000 2.332 419 V HA -0.149 3.971 4.120 0.000 0.000 0.248 419 V C 2.707 178.666 176.094 -0.225 0.000 1.055 419 V CA 2.117 64.305 62.300 -0.187 0.000 1.038 419 V CB -1.125 30.644 31.823 -0.090 0.000 0.651 419 V HN 0.871 nan 8.190 nan 0.000 0.450 420 E N 0.006 120.088 120.200 -0.197 0.000 2.051 420 E HA -0.214 4.136 4.350 0.000 0.000 0.192 420 E C 2.338 178.797 176.600 -0.234 0.000 0.991 420 E CA 1.350 57.649 56.400 -0.169 0.000 0.799 420 E CB -0.405 29.222 29.700 -0.123 0.000 0.748 420 E HN 0.493 nan 8.360 nan 0.000 0.449 421 R N 0.256 120.544 120.500 -0.353 0.000 2.096 421 R HA -0.119 4.221 4.340 0.000 0.000 0.235 421 R C 2.179 178.116 176.300 -0.606 0.000 1.127 421 R CA 0.900 56.729 56.100 -0.452 0.000 0.968 421 R CB -0.260 29.714 30.300 -0.544 0.000 0.861 421 R HN 0.222 nan 8.270 nan 0.000 0.440 422 L N 1.037 121.801 121.223 -0.765 0.000 2.046 422 L HA -0.119 4.221 4.340 0.000 0.000 0.208 422 L C 1.898 178.694 176.870 -0.123 0.000 1.077 422 L CA 1.660 56.222 54.840 -0.463 0.000 0.747 422 L CB -0.375 41.523 42.059 -0.268 0.000 0.896 422 L HN 0.222 nan 8.230 nan 0.000 0.432 423 L N -0.688 120.456 121.223 -0.132 0.000 2.127 423 L HA -0.230 4.110 4.340 0.000 0.000 0.211 423 L C 2.675 179.548 176.870 0.005 0.000 1.089 423 L CA 1.695 56.510 54.840 -0.041 0.000 0.757 423 L CB -0.696 41.325 42.059 -0.064 0.000 0.899 423 L HN 0.538 nan 8.230 nan 0.000 0.434 424 Q N 0.215 119.985 119.800 -0.051 0.000 2.049 424 Q HA -0.165 4.175 4.340 0.000 0.000 0.198 424 Q C 2.336 178.337 176.000 0.002 0.000 0.971 424 Q CA 1.457 57.243 55.803 -0.029 0.000 0.833 424 Q CB 0.014 28.717 28.738 -0.059 0.000 0.896 424 Q HN 0.482 nan 8.270 nan 0.000 0.434 425 A N 0.109 122.934 122.820 0.009 0.000 1.902 425 A HA -0.242 4.078 4.320 0.000 0.000 0.217 425 A C 1.793 179.391 177.584 0.024 0.000 1.181 425 A CA 1.845 53.923 52.037 0.068 0.000 0.623 425 A CB -0.958 18.173 19.000 0.217 0.000 0.818 425 A HN 0.681 nan 8.150 nan 0.000 0.443 426 H N -0.557 118.495 119.070 -0.030 0.000 2.321 426 H HA -0.079 4.477 4.556 0.000 0.000 0.300 426 H C 2.266 177.575 175.328 -0.032 0.000 1.087 426 H CA 2.008 58.026 56.048 -0.051 0.000 1.319 426 H CB -0.160 29.631 29.762 0.048 0.000 1.379 426 H HN 0.406 nan 8.280 nan 0.000 0.501 427 R N 0.195 120.711 120.500 0.026 0.000 2.083 427 R HA -0.167 4.173 4.340 0.000 0.000 0.237 427 R C 2.322 178.588 176.300 -0.057 0.000 1.137 427 R CA 2.126 58.217 56.100 -0.015 0.000 0.951 427 R CB -0.102 30.225 30.300 0.046 0.000 0.851 427 R HN 0.553 nan 8.270 nan 0.000 0.434 428 Q N 0.078 119.860 119.800 -0.030 0.000 2.291 428 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 428 Q C 2.159 178.167 176.000 0.014 0.000 0.976 428 Q CA 1.004 56.805 55.803 -0.003 0.000 0.875 428 Q CB 0.041 28.782 28.738 0.006 0.000 0.927 428 Q HN 0.400 nan 8.270 nan 0.000 0.450 429 L N 0.374 121.545 121.223 -0.086 0.000 2.044 429 L HA -0.172 4.168 4.340 0.000 0.000 0.205 429 L C 2.157 179.020 176.870 -0.012 0.000 1.075 429 L CA 1.214 55.969 54.840 -0.142 0.000 0.747 429 L CB -0.202 41.535 42.059 -0.538 0.000 0.903 429 L HN 0.215 nan 8.230 nan 0.000 0.435 430 E N -0.023 120.110 120.200 -0.112 0.000 2.110 430 E HA -0.246 4.105 4.350 0.000 0.000 0.193 430 E C 1.903 178.513 176.600 0.017 0.000 0.988 430 E CA 1.101 57.477 56.400 -0.041 0.000 0.804 430 E CB -0.042 29.593 29.700 -0.108 0.000 0.745 430 E HN 0.523 nan 8.360 nan 0.000 0.458 431 E N 0.267 120.476 120.200 0.016 0.000 2.401 431 E HA -0.118 4.233 4.350 0.000 0.000 0.199 431 E C 1.267 177.908 176.600 0.067 0.000 1.023 431 E CA 0.488 56.908 56.400 0.034 0.000 0.859 431 E CB 0.086 29.801 29.700 0.025 0.000 0.780 431 E HN 0.098 nan 8.360 nan 0.000 0.523 432 R N -0.662 119.914 120.500 0.127 0.000 2.546 432 R HA 0.154 4.494 4.340 0.000 0.000 0.320 432 R C 0.465 176.854 176.300 0.149 0.000 1.021 432 R CA 0.354 56.568 56.100 0.188 0.000 1.088 432 R CB 1.148 31.648 30.300 0.333 0.000 1.278 432 R HN 0.150 nan 8.270 nan 0.000 0.557 433 G N 0.781 109.622 108.800 0.067 0.000 2.149 433 G HA2 -0.303 3.658 3.960 0.000 0.000 0.235 433 G HA3 -0.303 3.658 3.960 0.000 0.000 0.235 433 G C -0.458 174.342 174.900 -0.166 0.000 1.018 433 G CA -0.143 44.924 45.100 -0.055 0.000 0.728 433 G HN 0.268 nan 8.290 nan 0.000 0.508 434 Y N -1.539 118.745 120.300 -0.026 0.000 2.457 434 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 434 Y C 0.441 176.377 175.900 0.060 0.000 1.119 434 Y CA -0.741 57.353 58.100 -0.009 0.000 1.143 434 Y CB 2.321 40.731 38.460 -0.084 0.000 1.230 434 Y HN 0.304 nan 8.280 nan 0.000 0.469 435 V N 4.259 124.336 119.914 0.272 0.000 2.789 435 V HA 0.438 4.558 4.120 0.000 0.000 0.311 435 V C -1.374 174.859 176.094 0.231 0.000 1.073 435 V CA -1.101 61.331 62.300 0.219 0.000 0.921 435 V CB 1.484 33.324 31.823 0.029 0.000 1.009 435 V HN 0.599 nan 8.190 nan 0.000 0.426 436 F N 6.407 126.360 119.950 0.006 0.000 2.495 436 F HA 0.468 4.995 4.527 0.000 0.000 0.365 436 F C 0.797 176.454 175.800 -0.239 0.000 1.090 436 F CA 0.725 58.472 58.000 -0.421 0.000 1.235 436 F CB 1.589 40.373 39.000 -0.359 0.000 1.119 436 F HN 0.395 nan 8.300 nan 0.000 0.562 437 V N 2.602 121.922 119.914 -0.990 0.000 3.398 437 V HA 0.755 4.875 4.120 0.000 0.000 0.298 437 V C 0.509 176.161 176.094 -0.737 0.000 1.496 437 V CA 0.392 62.319 62.300 -0.621 0.000 1.044 437 V CB -0.276 31.419 31.823 -0.213 0.000 0.880 437 V HN 1.284 nan 8.190 nan 0.000 0.443 438 G N -0.615 107.317 108.800 -1.446 0.000 2.362 438 G HA2 0.302 4.262 3.960 0.000 0.000 0.288 438 G HA3 0.302 4.262 3.960 0.000 0.000 0.288 438 G C -1.897 172.722 174.900 -0.467 0.000 1.305 438 G CA -0.675 43.959 45.100 -0.777 0.000 0.910 438 G HN 0.135 nan 8.290 nan 0.000 0.518 439 Y N -0.245 120.062 120.300 0.013 0.000 2.457 439 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 439 Y C 0.319 176.282 175.900 0.104 0.000 1.119 439 Y CA -0.306 57.875 58.100 0.136 0.000 1.143 439 Y CB 2.273 40.832 38.460 0.166 0.000 1.230 439 Y HN 0.797 nan 8.280 nan 0.000 0.469 440 H N 0.539 119.725 119.070 0.192 0.000 2.823 440 H HA 0.573 5.129 4.556 0.000 0.000 0.332 440 H C -0.495 174.889 175.328 0.093 0.000 0.980 440 H CA -0.675 55.404 56.048 0.053 0.000 1.286 440 H CB 1.061 30.827 29.762 0.007 0.000 1.541 440 H HN 0.842 nan 8.280 nan 0.000 0.521 441 G N 3.091 111.713 108.800 -0.297 0.000 2.332 441 G HA2 0.493 4.453 3.960 0.000 0.000 0.310 441 G HA3 0.493 4.453 3.960 0.000 0.000 0.310 441 G C -0.753 173.985 174.900 -0.270 0.000 1.123 441 G CA -0.146 44.858 45.100 -0.160 0.000 0.873 441 G HN 0.681 nan 8.290 nan 0.000 0.460 442 T N 0.198 114.692 114.554 -0.100 0.000 2.665 442 T HA 0.585 4.936 4.350 0.000 0.000 0.303 442 T C -0.877 173.831 174.700 0.014 0.000 1.334 442 T CA -0.671 61.418 62.100 -0.017 0.000 1.011 442 T CB 0.561 69.426 68.868 -0.004 0.000 1.573 442 T HN 0.678 nan 8.240 nan 0.000 0.492 443 F N 1.181 121.121 119.950 -0.018 0.000 2.375 443 F HA 0.577 5.105 4.527 0.000 0.000 0.313 443 F C 1.532 177.301 175.800 -0.052 0.000 1.176 443 F CA -1.099 56.885 58.000 -0.027 0.000 1.142 443 F CB -0.373 38.624 39.000 -0.004 0.000 1.275 443 F HN 0.478 nan 8.300 nan 0.000 0.544 444 L N -0.348 120.923 121.223 0.078 0.000 1.989 444 L HA -0.172 4.168 4.340 0.000 0.000 0.211 444 L C 2.287 179.087 176.870 -0.117 0.000 1.071 444 L CA 1.810 56.639 54.840 -0.019 0.000 0.749 444 L CB -0.732 41.404 42.059 0.128 0.000 0.890 444 L HN 0.664 nan 8.230 nan 0.000 0.431 445 E N 0.315 120.512 120.200 -0.004 0.000 2.153 445 E HA -0.161 4.190 4.350 0.000 0.000 0.194 445 E C 2.224 178.668 176.600 -0.260 0.000 0.988 445 E CA 1.240 57.630 56.400 -0.017 0.000 0.811 445 E CB -0.339 29.476 29.700 0.191 0.000 0.746 445 E HN 0.461 nan 8.360 nan 0.000 0.466 446 A N 0.922 123.257 122.820 -0.810 0.000 1.930 446 A HA -0.038 4.282 4.320 0.000 0.000 0.217 446 A C 2.351 179.677 177.584 -0.430 0.000 1.175 446 A CA 1.665 53.251 52.037 -0.753 0.000 0.627 446 A CB -0.745 17.464 19.000 -1.317 0.000 0.815 446 A HN 0.287 nan 8.150 nan 0.000 0.443 447 A N -0.674 121.825 122.820 -0.536 0.000 1.902 447 A HA -0.193 4.127 4.320 0.000 0.000 0.217 447 A C 2.158 179.453 177.584 -0.482 0.000 1.181 447 A CA 2.106 53.726 52.037 -0.695 0.000 0.623 447 A CB -0.539 17.651 19.000 -1.351 0.000 0.818 447 A HN 0.559 nan 8.150 nan 0.000 0.443 448 Q N 0.237 119.928 119.800 -0.181 0.000 2.084 448 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 448 Q C 2.225 178.392 176.000 0.278 0.000 0.978 448 Q CA 2.395 58.402 55.803 0.339 0.000 0.844 448 Q CB -0.551 28.345 28.738 0.262 0.000 0.898 448 Q HN 0.572 nan 8.270 nan 0.000 0.426 449 S N -0.868 114.871 115.700 0.066 0.000 2.356 449 S HA -0.092 4.378 4.470 0.000 0.000 0.223 449 S C 1.886 176.506 174.600 0.034 0.000 1.032 449 S CA 1.316 59.546 58.200 0.050 0.000 1.005 449 S CB -0.349 62.843 63.200 -0.014 0.000 0.867 449 S HN 0.510 nan 8.310 nan 0.000 0.449 450 I N 0.917 121.467 120.570 -0.034 0.000 2.252 450 I HA -0.092 4.078 4.170 0.000 0.000 0.245 450 I C 2.264 178.341 176.117 -0.067 0.000 1.102 450 I CA 0.929 62.186 61.300 -0.072 0.000 1.385 450 I CB -0.265 37.676 38.000 -0.098 0.000 1.064 450 I HN 0.217 nan 8.210 nan 0.000 0.414 451 V N 0.004 119.883 119.914 -0.058 0.000 2.453 451 V HA -0.197 3.924 4.120 0.000 0.000 0.247 451 V C 1.854 177.740 176.094 -0.347 0.000 1.048 451 V CA 1.831 64.000 62.300 -0.217 0.000 1.049 451 V CB -0.450 31.213 31.823 -0.266 0.000 0.672 451 V HN 0.276 nan 8.190 nan 0.000 0.457 452 F N 0.014 119.997 119.950 0.055 0.000 2.678 452 F HA 0.339 4.866 4.527 0.000 0.000 0.291 452 F C 2.154 177.968 175.800 0.024 0.000 1.123 452 F CA 0.826 58.852 58.000 0.044 0.000 1.395 452 F CB -0.170 38.860 39.000 0.051 0.000 1.121 452 F HN 0.159 nan 8.300 nan 0.000 0.592 453 G N -0.619 108.277 108.800 0.160 0.000 2.850 453 G HA2 0.437 4.397 3.960 0.000 0.000 0.211 453 G HA3 0.437 4.397 3.960 0.000 0.000 0.211 453 G C 0.627 175.542 174.900 0.024 0.000 1.124 453 G CA 0.327 45.477 45.100 0.083 0.000 0.769 453 G HN 0.560 nan 8.290 nan 0.000 0.535 454 G N -0.882 107.913 108.800 -0.008 0.000 2.690 454 G HA2 0.015 3.975 3.960 0.000 0.000 0.686 454 G HA3 0.015 3.975 3.960 0.000 0.000 0.686 454 G C -0.361 174.480 174.900 -0.097 0.000 1.277 454 G CA -0.551 44.517 45.100 -0.054 0.000 0.799 454 G HN 0.767 nan 8.290 nan 0.000 0.613 455 V N 3.087 122.900 119.914 -0.170 0.000 2.529 455 V HA 0.378 4.498 4.120 0.000 0.000 0.292 455 V C 0.781 176.802 176.094 -0.123 0.000 1.028 455 V CA 0.205 62.357 62.300 -0.248 0.000 1.074 455 V CB 0.617 32.133 31.823 -0.512 0.000 0.958 455 V HN 0.717 nan 8.190 nan 0.000 0.481 456 R N 3.624 124.054 120.500 -0.117 0.000 2.621 456 R HA 0.660 5.001 4.340 0.000 0.000 0.292 456 R C -0.208 175.815 176.300 -0.462 0.000 0.969 456 R CA -0.645 55.343 56.100 -0.186 0.000 0.887 456 R CB 1.881 32.095 30.300 -0.143 0.000 1.180 456 R HN 0.741 nan 8.270 nan 0.000 0.450 457 A N 3.645 126.024 122.820 -0.736 0.000 2.531 457 A HA 0.277 4.597 4.320 0.000 0.000 0.236 457 A C 0.349 177.400 177.584 -0.889 0.000 1.062 457 A CA 0.189 51.304 52.037 -1.537 0.000 0.760 457 A CB 0.272 18.582 19.000 -1.149 0.000 0.995 457 A HN 0.841 nan 8.150 nan 0.000 0.501 458 R N 0.738 120.736 120.500 -0.837 0.000 2.692 458 R HA 0.573 4.913 4.340 0.000 0.000 0.269 458 R C -0.777 175.465 176.300 -0.097 0.000 1.030 458 R CA -0.479 55.446 56.100 -0.291 0.000 0.882 458 R CB 0.900 31.129 30.300 -0.117 0.000 1.250 458 R HN 0.557 nan 8.270 nan 0.000 0.465 459 S N 0.865 116.553 115.700 -0.021 0.000 2.510 459 S HA 0.098 4.569 4.470 0.000 0.000 0.279 459 S C -0.517 174.149 174.600 0.111 0.000 1.284 459 S CA -0.296 57.935 58.200 0.052 0.000 1.059 459 S CB 0.259 63.477 63.200 0.030 0.000 0.901 459 S HN 0.504 nan 8.310 nan 0.000 0.491 460 Q N 3.176 123.072 119.800 0.162 0.000 2.433 460 Q HA 0.443 4.783 4.340 0.000 0.000 0.279 460 Q C -1.264 174.805 176.000 0.115 0.000 1.105 460 Q CA -1.065 54.834 55.803 0.160 0.000 0.815 460 Q CB 1.052 29.932 28.738 0.236 0.000 1.403 460 Q HN 0.439 nan 8.270 nan 0.000 0.435 461 D N 2.300 122.745 120.400 0.075 0.000 2.551 461 D HA 0.265 4.905 4.640 0.000 0.000 0.223 461 D C -1.013 175.314 176.300 0.045 0.000 1.144 461 D CA 0.135 54.166 54.000 0.052 0.000 1.025 461 D CB -0.115 40.703 40.800 0.031 0.000 1.085 461 D HN 0.436 nan 8.370 nan 0.000 0.506 462 L N -0.011 121.259 121.223 0.078 0.000 2.816 462 L HA 0.518 4.858 4.340 0.000 0.000 0.262 462 L C -0.500 176.451 176.870 0.136 0.000 1.106 462 L CA -1.154 53.743 54.840 0.094 0.000 0.973 462 L CB 0.080 42.197 42.059 0.097 0.000 1.570 462 L HN -0.272 nan 8.230 nan 0.000 0.379 463 D N 0.159 120.673 120.400 0.190 0.000 2.389 463 D HA 0.539 5.179 4.640 0.000 0.000 0.247 463 D C 1.155 177.568 176.300 0.189 0.000 1.128 463 D CA 0.715 54.833 54.000 0.197 0.000 0.884 463 D CB 2.025 42.987 40.800 0.270 0.000 1.194 463 D HN 0.890 nan 8.370 nan 0.000 0.441 464 A N 4.215 127.104 122.820 0.115 0.000 1.958 464 A HA -0.212 4.108 4.320 0.000 0.000 0.221 464 A C 2.238 179.854 177.584 0.055 0.000 1.178 464 A CA 1.908 54.001 52.037 0.093 0.000 0.642 464 A CB -0.964 18.069 19.000 0.055 0.000 0.816 464 A HN 0.798 nan 8.150 nan 0.000 0.453 465 I N -5.534 115.008 120.570 -0.047 0.000 3.001 465 I HA -0.062 4.108 4.170 0.000 0.000 0.268 465 I C 1.553 177.451 176.117 -0.366 0.000 1.267 465 I CA 0.849 61.996 61.300 -0.255 0.000 1.472 465 I CB -0.277 37.461 38.000 -0.435 0.000 1.089 465 I HN 0.411 nan 8.210 nan 0.000 0.468 466 W N 2.854 124.189 121.300 0.059 0.000 3.123 466 W HA 0.289 4.949 4.660 0.000 0.000 0.383 466 W C 0.833 177.418 176.519 0.110 0.000 1.102 466 W CA -0.918 56.467 57.345 0.067 0.000 1.865 466 W CB 0.225 29.745 29.460 0.100 0.000 1.111 466 W HN 0.012 nan 8.180 nan 0.000 0.621 467 R N 1.008 121.673 120.500 0.275 0.000 2.590 467 R HA 0.637 4.977 4.340 0.000 0.000 0.274 467 R C 0.414 176.739 176.300 0.042 0.000 1.061 467 R CA 0.771 57.049 56.100 0.297 0.000 1.081 467 R CB 0.540 31.068 30.300 0.380 0.000 0.984 467 R HN 0.025 nan 8.270 nan 0.000 0.448 468 G N 1.374 110.045 108.800 -0.216 0.000 2.327 468 G HA2 0.172 4.132 3.960 0.000 0.000 0.291 468 G HA3 0.172 4.132 3.960 0.000 0.000 0.291 468 G C -2.049 172.244 174.900 -1.011 0.000 1.290 468 G CA -0.884 43.548 45.100 -1.114 0.000 0.857 468 G HN 0.489 nan 8.290 nan 0.000 0.520 469 F N 1.091 120.320 119.950 -1.202 0.000 2.415 469 F HA 0.770 5.297 4.527 0.000 0.000 0.348 469 F C -0.816 174.753 175.800 -0.385 0.000 1.119 469 F CA -1.291 56.300 58.000 -0.682 0.000 1.069 469 F CB 0.946 39.578 39.000 -0.613 0.000 1.124 469 F HN 0.355 nan 8.300 nan 0.000 0.472 470 Y N 7.208 127.111 120.300 -0.662 0.000 2.328 470 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 470 Y C 0.357 175.982 175.900 -0.458 0.000 1.008 470 Y CA -0.716 57.113 58.100 -0.453 0.000 1.129 470 Y CB 0.955 39.199 38.460 -0.359 0.000 1.185 470 Y HN 0.520 nan 8.280 nan 0.000 0.476 471 I N -0.073 120.388 120.570 -0.181 0.000 3.322 471 I HA 1.068 5.239 4.170 0.000 0.000 0.313 471 I C -1.261 174.843 176.117 -0.022 0.000 1.129 471 I CA -1.486 59.762 61.300 -0.086 0.000 0.963 471 I CB 2.425 40.391 38.000 -0.057 0.000 1.273 471 I HN 0.507 nan 8.210 nan 0.000 0.473 472 A N 0.770 123.617 122.820 0.044 0.000 2.455 472 A HA 0.660 4.980 4.320 0.000 0.000 0.300 472 A C 0.384 178.058 177.584 0.149 0.000 1.040 472 A CA -0.091 51.992 52.037 0.077 0.000 0.697 472 A CB 1.281 20.314 19.000 0.055 0.000 1.265 472 A HN 1.076 nan 8.150 nan 0.000 0.407 473 G N 0.410 109.291 108.800 0.134 0.000 2.418 473 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 473 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 473 G C 0.368 175.437 174.900 0.280 0.000 1.158 473 G CA 1.183 46.391 45.100 0.180 0.000 0.771 473 G HN 0.719 nan 8.290 nan 0.000 0.545 474 D N 0.443 120.939 120.400 0.161 0.000 2.316 474 D HA 0.223 4.863 4.640 0.000 0.000 0.245 474 D C -0.991 175.280 176.300 -0.049 0.000 1.171 474 D CA -2.488 51.556 54.000 0.072 0.000 0.856 474 D CB 1.972 42.791 40.800 0.032 0.000 1.090 474 D HN 0.020 nan 8.370 nan 0.000 0.476 475 P HA -0.181 nan 4.420 nan 0.000 0.218 475 P C 1.070 178.233 177.300 -0.228 0.000 1.148 475 P CA 0.962 63.731 63.100 -0.551 0.000 0.822 475 P CB 0.197 31.323 31.700 -0.957 0.000 0.784 476 A N 0.093 122.792 122.820 -0.201 0.000 1.948 476 A HA -0.201 4.119 4.320 0.000 0.000 0.220 476 A C 2.238 179.734 177.584 -0.146 0.000 1.177 476 A CA 1.818 53.760 52.037 -0.157 0.000 0.636 476 A CB -1.611 17.318 19.000 -0.118 0.000 0.815 476 A HN 0.213 nan 8.150 nan 0.000 0.449 477 L N -0.448 120.579 121.223 -0.327 0.000 2.027 477 L HA 0.033 4.373 4.340 0.000 0.000 0.206 477 L C 2.603 179.494 176.870 0.035 0.000 1.074 477 L CA 2.300 56.965 54.840 -0.292 0.000 0.745 477 L CB -0.836 40.957 42.059 -0.444 0.000 0.898 477 L HN 0.300 nan 8.230 nan 0.000 0.433 478 A N -1.760 121.097 122.820 0.061 0.000 2.015 478 A HA -0.239 4.081 4.320 0.000 0.000 0.219 478 A C 2.263 179.932 177.584 0.143 0.000 1.163 478 A CA 1.380 53.507 52.037 0.150 0.000 0.646 478 A CB -1.142 17.931 19.000 0.120 0.000 0.806 478 A HN 0.650 nan 8.150 nan 0.000 0.448 479 Y N 0.778 121.050 120.300 -0.046 0.000 2.165 479 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 479 Y C 2.392 178.243 175.900 -0.080 0.000 1.155 479 Y CA 1.496 59.560 58.100 -0.061 0.000 1.164 479 Y CB -0.477 37.928 38.460 -0.092 0.000 0.978 479 Y HN 0.294 nan 8.280 nan 0.000 0.513 480 G N -1.718 107.050 108.800 -0.053 0.000 2.498 480 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 480 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 480 G C 0.796 175.424 174.900 -0.453 0.000 1.119 480 G CA 0.888 45.818 45.100 -0.283 0.000 0.766 480 G HN 0.551 nan 8.290 nan 0.000 0.552 481 Y N -0.041 120.184 120.300 -0.124 0.000 2.458 481 Y HA 0.501 5.051 4.550 0.000 0.000 0.256 481 Y C 1.874 177.690 175.900 -0.139 0.000 1.159 481 Y CA -0.424 57.598 58.100 -0.130 0.000 1.261 481 Y CB 0.432 38.792 38.460 -0.168 0.000 1.119 481 Y HN 0.162 nan 8.280 nan 0.000 0.524 482 A N 2.062 124.824 122.820 -0.096 0.000 3.091 482 A HA 0.422 4.743 4.320 0.000 0.000 0.264 482 A C 0.168 177.679 177.584 -0.121 0.000 1.673 482 A CA -0.062 51.898 52.037 -0.127 0.000 1.362 482 A CB -1.022 17.840 19.000 -0.229 0.000 1.137 482 A HN 0.507 nan 8.150 nan 0.000 0.617 483 Q N -0.519 119.272 119.800 -0.015 0.000 2.829 483 Q HA 0.236 4.577 4.340 0.000 0.000 0.296 483 Q C -1.976 174.056 176.000 0.053 0.000 0.893 483 Q CA -1.067 54.736 55.803 -0.001 0.000 0.772 483 Q CB 0.358 29.056 28.738 -0.066 0.000 1.489 483 Q HN 0.166 nan 8.270 nan 0.000 0.420 484 D N 1.475 121.886 120.400 0.020 0.000 2.443 484 D HA 0.027 4.667 4.640 0.000 0.000 0.239 484 D C 0.436 176.690 176.300 -0.078 0.000 1.136 484 D CA 0.280 54.247 54.000 -0.055 0.000 0.879 484 D CB 0.957 41.720 40.800 -0.061 0.000 1.195 484 D HN 0.407 nan 8.370 nan 0.000 0.443 485 Q N 0.841 120.558 119.800 -0.139 0.000 2.352 485 Q HA 0.092 4.432 4.340 0.000 0.000 0.212 485 Q C -0.174 175.766 176.000 -0.101 0.000 0.888 485 Q CA 0.463 56.209 55.803 -0.095 0.000 0.934 485 Q CB 1.122 29.811 28.738 -0.081 0.000 1.093 485 Q HN 0.455 nan 8.270 nan 0.000 0.523 486 E N 1.691 121.810 120.200 -0.135 0.000 2.246 486 E HA 0.342 4.692 4.350 0.000 0.000 0.266 486 E C -2.455 174.093 176.600 -0.087 0.000 0.880 486 E CA -1.850 54.487 56.400 -0.105 0.000 0.762 486 E CB 2.690 32.318 29.700 -0.121 0.000 1.180 486 E HN -0.018 nan 8.360 nan 0.000 0.416 487 P HA 0.043 nan 4.420 nan 0.000 0.274 487 P C -0.246 177.031 177.300 -0.039 0.000 1.237 487 P CA -0.274 62.801 63.100 -0.042 0.000 0.793 487 P CB 0.972 32.653 31.700 -0.030 0.000 0.977 488 D N 0.673 121.056 120.400 -0.027 0.000 2.348 488 D HA 0.076 4.716 4.640 0.000 0.000 0.272 488 D C 1.323 177.614 176.300 -0.015 0.000 1.237 488 D CA -0.335 53.653 54.000 -0.020 0.000 1.042 488 D CB -0.509 40.285 40.800 -0.011 0.000 1.117 488 D HN 0.294 nan 8.370 nan 0.000 0.548 489 A N -0.758 122.055 122.820 -0.010 0.000 2.019 489 A HA -0.153 4.167 4.320 0.000 0.000 0.219 489 A C 2.096 179.676 177.584 -0.007 0.000 1.164 489 A CA 1.098 53.130 52.037 -0.008 0.000 0.644 489 A CB -0.524 18.473 19.000 -0.005 0.000 0.805 489 A HN 0.524 nan 8.150 nan 0.000 0.449 490 R N -1.423 119.074 120.500 -0.005 0.000 2.317 490 R HA 0.249 4.589 4.340 0.000 0.000 0.208 490 R C 1.080 177.377 176.300 -0.005 0.000 0.914 490 R CA 0.482 56.580 56.100 -0.003 0.000 1.060 490 R CB 0.009 30.309 30.300 -0.000 0.000 1.015 490 R HN 0.642 nan 8.270 nan 0.000 0.498 491 G N 2.596 111.391 108.800 -0.009 0.000 2.137 491 G HA2 -0.297 3.663 3.960 0.000 0.000 0.237 491 G HA3 -0.297 3.663 3.960 0.000 0.000 0.237 491 G C -0.044 174.850 174.900 -0.010 0.000 1.002 491 G CA 0.042 45.135 45.100 -0.011 0.000 0.702 491 G HN 0.320 nan 8.290 nan 0.000 0.515 492 R N 0.521 121.016 120.500 -0.008 0.000 2.298 492 R HA 0.458 4.798 4.340 0.000 0.000 0.310 492 R C -0.603 175.691 176.300 -0.009 0.000 1.068 492 R CA -0.505 55.593 56.100 -0.004 0.000 0.957 492 R CB 0.331 30.632 30.300 0.003 0.000 1.003 492 R HN 0.158 nan 8.270 nan 0.000 0.454 493 I N 6.185 126.750 120.570 -0.008 0.000 2.405 493 I HA 0.327 4.498 4.170 0.000 0.000 0.280 493 I C 0.447 176.562 176.117 -0.002 0.000 1.027 493 I CA -0.760 60.532 61.300 -0.013 0.000 1.161 493 I CB 1.133 39.121 38.000 -0.020 0.000 1.300 493 I HN 0.545 nan 8.210 nan 0.000 0.463 494 R N 4.427 124.931 120.500 0.008 0.000 2.560 494 R HA 0.264 4.604 4.340 0.000 0.000 0.270 494 R C 0.393 176.705 176.300 0.020 0.000 1.074 494 R CA -0.673 55.441 56.100 0.024 0.000 1.140 494 R CB 0.760 31.088 30.300 0.046 0.000 1.073 494 R HN 0.560 nan 8.270 nan 0.000 0.527 495 N N 0.406 119.117 118.700 0.019 0.000 2.503 495 N HA 0.099 4.840 4.740 0.000 0.000 0.267 495 N C 0.032 175.554 175.510 0.020 0.000 1.214 495 N CA -0.292 52.756 53.050 -0.004 0.000 0.959 495 N CB 1.039 39.523 38.487 -0.004 0.000 1.142 495 N HN 0.619 nan 8.380 nan 0.000 0.455 496 G N -0.372 108.420 108.800 -0.015 0.000 3.075 496 G HA2 0.659 4.619 3.960 0.000 0.000 0.156 496 G HA3 0.659 4.619 3.960 0.000 0.000 0.156 496 G C -1.186 173.715 174.900 0.001 0.000 1.403 496 G CA -0.179 44.927 45.100 0.011 0.000 1.033 496 G HN 0.893 nan 8.290 nan 0.000 0.589 497 A N -1.342 121.463 122.820 -0.026 0.000 2.547 497 A HA 0.638 4.958 4.320 0.000 0.000 0.297 497 A C -1.144 176.461 177.584 0.034 0.000 1.056 497 A CA -0.521 51.534 52.037 0.029 0.000 0.688 497 A CB 1.121 20.155 19.000 0.057 0.000 1.282 497 A HN 0.533 nan 8.150 nan 0.000 0.400 498 L N 2.332 123.631 121.223 0.126 0.000 2.305 498 L HA 0.469 4.809 4.340 0.000 0.000 0.281 498 L C -0.728 176.300 176.870 0.264 0.000 1.085 498 L CA -0.243 54.721 54.840 0.207 0.000 0.813 498 L CB 0.877 43.095 42.059 0.265 0.000 1.157 498 L HN 0.605 nan 8.230 nan 0.000 0.436 499 L N 4.300 125.692 121.223 0.283 0.000 2.334 499 L HA 0.559 4.899 4.340 0.000 0.000 0.276 499 L C -0.196 176.843 176.870 0.282 0.000 1.014 499 L CA -0.834 54.156 54.840 0.249 0.000 0.815 499 L CB 1.857 44.029 42.059 0.189 0.000 1.268 499 L HN 0.551 nan 8.230 nan 0.000 0.428 500 R N 1.452 122.091 120.500 0.233 0.000 2.297 500 R HA 0.563 4.903 4.340 0.000 0.000 0.308 500 R C -1.043 175.362 176.300 0.176 0.000 1.029 500 R CA -0.641 55.573 56.100 0.190 0.000 0.929 500 R CB 1.860 32.322 30.300 0.269 0.000 1.046 500 R HN 0.299 nan 8.270 nan 0.000 0.461 501 V N 4.431 124.327 119.914 -0.029 0.000 2.417 501 V HA 0.350 4.470 4.120 0.000 0.000 0.291 501 V C -0.941 175.009 176.094 -0.241 0.000 1.024 501 V CA -0.730 61.547 62.300 -0.039 0.000 0.861 501 V CB 0.916 32.742 31.823 0.004 0.000 0.985 501 V HN 0.598 nan 8.190 nan 0.000 0.436 502 Y N 3.223 123.547 120.300 0.039 0.000 2.446 502 Y HA 0.750 5.300 4.550 0.000 0.000 0.345 502 Y C 0.133 176.096 175.900 0.105 0.000 0.984 502 Y CA -0.928 57.213 58.100 0.068 0.000 1.058 502 Y CB 2.299 40.779 38.460 0.033 0.000 1.220 502 Y HN 0.545 nan 8.280 nan 0.000 0.455 503 V N -0.257 119.820 119.914 0.273 0.000 3.001 503 V HA 0.757 4.877 4.120 0.000 0.000 0.314 503 V C -3.037 173.120 176.094 0.105 0.000 1.099 503 V CA -3.494 58.935 62.300 0.214 0.000 0.989 503 V CB 2.021 33.940 31.823 0.160 0.000 1.040 503 V HN 0.458 nan 8.190 nan 0.000 0.434 504 P HA 0.303 nan 4.420 nan 0.000 0.268 504 P C 0.446 177.628 177.300 -0.196 0.000 1.204 504 P CA 0.012 62.856 63.100 -0.427 0.000 0.768 504 P CB 0.424 31.920 31.700 -0.340 0.000 0.842 505 R N 1.615 121.995 120.500 -0.200 0.000 2.193 505 R HA -0.106 4.234 4.340 0.000 0.000 0.229 505 R C 1.903 178.151 176.300 -0.087 0.000 1.110 505 R CA 1.734 57.762 56.100 -0.120 0.000 0.988 505 R CB -0.621 29.622 30.300 -0.096 0.000 0.871 505 R HN 0.591 nan 8.270 nan 0.000 0.458 506 S N 0.222 115.866 115.700 -0.094 0.000 2.500 506 S HA -0.112 4.358 4.470 0.000 0.000 0.239 506 S C 1.829 176.423 174.600 -0.010 0.000 0.989 506 S CA 1.238 59.407 58.200 -0.052 0.000 0.951 506 S CB -0.065 63.099 63.200 -0.060 0.000 0.759 506 S HN 0.349 nan 8.310 nan 0.000 0.523 507 S N 0.758 116.466 115.700 0.014 0.000 2.535 507 S HA 0.299 4.769 4.470 0.000 0.000 0.214 507 S C 1.569 176.293 174.600 0.207 0.000 0.980 507 S CA -0.272 57.994 58.200 0.110 0.000 0.907 507 S CB -0.638 62.661 63.200 0.166 0.000 0.790 507 S HN 0.458 nan 8.310 nan 0.000 0.510 508 L N 1.400 122.659 121.223 0.061 0.000 2.081 508 L HA -0.013 4.327 4.340 0.000 0.000 0.212 508 L C -0.825 176.094 176.870 0.082 0.000 1.080 508 L CA 1.265 56.104 54.840 -0.002 0.000 0.754 508 L CB -1.621 40.369 42.059 -0.115 0.000 0.893 508 L HN 0.276 nan 8.230 nan 0.000 0.433 509 P HA -0.123 nan 4.420 nan 0.000 0.226 509 P C 1.106 178.360 177.300 -0.078 0.000 1.146 509 P CA 1.349 64.440 63.100 -0.016 0.000 0.773 509 P CB -0.116 31.591 31.700 0.011 0.000 0.772 510 G N -2.392 106.416 108.800 0.013 0.000 3.337 510 G HA2 0.099 4.059 3.960 0.000 0.000 0.246 510 G HA3 0.099 4.059 3.960 0.000 0.000 0.246 510 G C -0.244 174.513 174.900 -0.238 0.000 1.131 510 G CA -0.087 44.986 45.100 -0.045 0.000 0.773 510 G HN 0.101 nan 8.290 nan 0.000 0.544 511 F N 0.873 120.549 119.950 -0.456 0.000 2.405 511 F HA 0.609 5.136 4.527 0.000 0.000 0.355 511 F C -0.269 175.150 175.800 -0.634 0.000 1.121 511 F CA -1.082 56.637 58.000 -0.468 0.000 1.112 511 F CB 1.058 39.834 39.000 -0.373 0.000 1.126 511 F HN -0.000 nan 8.300 nan 0.000 0.481 512 Y N 1.768 122.002 120.300 -0.109 0.000 2.570 512 Y HA 0.723 5.273 4.550 0.000 0.000 0.345 512 Y C -0.274 175.599 175.900 -0.046 0.000 1.014 512 Y CA -1.398 56.686 58.100 -0.027 0.000 1.063 512 Y CB 1.995 40.427 38.460 -0.046 0.000 1.272 512 Y HN 0.480 nan 8.280 nan 0.000 0.477 513 R N -0.408 120.225 120.500 0.222 0.000 2.837 513 R HA 0.909 5.249 4.340 0.000 0.000 0.271 513 R C -1.361 175.015 176.300 0.127 0.000 0.993 513 R CA -0.820 55.380 56.100 0.165 0.000 0.931 513 R CB 2.265 32.706 30.300 0.236 0.000 1.206 513 R HN 0.637 nan 8.270 nan 0.000 0.474 514 T N -0.763 113.846 114.554 0.092 0.000 2.821 514 T HA 0.295 4.645 4.350 0.000 0.000 0.306 514 T C -0.125 174.608 174.700 0.054 0.000 1.313 514 T CA -0.669 61.471 62.100 0.066 0.000 1.012 514 T CB 1.987 70.886 68.868 0.051 0.000 1.298 514 T HN 0.570 nan 8.240 nan 0.000 0.502 515 S N 1.082 116.807 115.700 0.042 0.000 2.503 515 S HA 0.348 4.818 4.470 0.000 0.000 0.215 515 S C 0.846 175.458 174.600 0.020 0.000 1.003 515 S CA -0.237 57.982 58.200 0.032 0.000 0.910 515 S CB -0.234 62.983 63.200 0.028 0.000 0.790 515 S HN 0.511 nan 8.310 nan 0.000 0.514 516 L N 1.833 123.068 121.223 0.019 0.000 2.476 516 L HA 0.176 4.516 4.340 0.000 0.000 0.264 516 L C 0.420 177.283 176.870 -0.011 0.000 1.224 516 L CA -0.050 54.796 54.840 0.009 0.000 0.821 516 L CB -0.093 41.978 42.059 0.021 0.000 1.101 516 L HN -0.009 nan 8.230 nan 0.000 0.488 517 T N 2.862 117.397 114.554 -0.032 0.000 2.794 517 T HA 0.386 4.736 4.350 0.000 0.000 0.296 517 T C 0.350 174.959 174.700 -0.150 0.000 0.949 517 T CA -0.464 61.593 62.100 -0.071 0.000 1.101 517 T CB 0.362 69.190 68.868 -0.067 0.000 0.905 517 T HN 0.238 nan 8.240 nan 0.000 0.516 518 L N 1.971 123.067 121.223 -0.211 0.000 2.479 518 L HA 0.439 4.779 4.340 0.000 0.000 0.248 518 L C 1.496 177.918 176.870 -0.747 0.000 1.205 518 L CA -0.702 53.863 54.840 -0.459 0.000 0.817 518 L CB -0.193 41.680 42.059 -0.309 0.000 1.162 518 L HN 0.858 nan 8.230 nan 0.000 0.486 519 A N -0.200 121.639 122.820 -1.634 0.000 2.861 519 A HA -0.103 4.217 4.320 0.000 0.000 0.261 519 A C 0.315 177.340 177.584 -0.933 0.000 1.351 519 A CA 0.967 52.023 52.037 -1.634 0.000 0.904 519 A CB -2.120 16.483 19.000 -0.661 0.000 1.076 519 A HN 1.048 nan 8.150 nan 0.000 0.729 520 A N -0.961 121.471 122.820 -0.647 0.000 2.355 520 A HA 0.802 5.122 4.320 0.000 0.000 0.317 520 A C -0.814 176.871 177.584 0.168 0.000 1.094 520 A CA -1.218 50.740 52.037 -0.132 0.000 0.764 520 A CB 1.040 19.973 19.000 -0.112 0.000 1.230 520 A HN 0.150 nan 8.150 nan 0.000 0.448 521 P HA -0.182 nan 4.420 nan 0.000 0.218 521 P C 0.514 177.911 177.300 0.162 0.000 1.146 521 P CA 1.406 64.638 63.100 0.220 0.000 0.813 521 P CB 0.344 32.123 31.700 0.131 0.000 0.778 522 E N -0.246 120.021 120.200 0.112 0.000 2.358 522 E HA 0.031 4.381 4.350 0.000 0.000 0.195 522 E C 1.996 178.652 176.600 0.094 0.000 1.010 522 E CA 1.034 57.480 56.400 0.077 0.000 0.856 522 E CB -0.631 29.094 29.700 0.043 0.000 0.795 522 E HN 0.274 nan 8.360 nan 0.000 0.504 523 A N 0.190 123.103 122.820 0.155 0.000 2.252 523 A HA 0.445 4.765 4.320 0.000 0.000 0.213 523 A C 2.124 179.874 177.584 0.276 0.000 1.188 523 A CA 0.599 52.744 52.037 0.179 0.000 0.863 523 A CB -0.055 19.026 19.000 0.135 0.000 0.893 523 A HN 0.223 nan 8.150 nan 0.000 0.495 524 A N 0.202 123.226 122.820 0.339 0.000 1.940 524 A HA 0.043 4.364 4.320 0.000 0.000 0.219 524 A C 2.288 179.858 177.584 -0.024 0.000 1.176 524 A CA 2.049 54.153 52.037 0.112 0.000 0.631 524 A CB -1.214 17.796 19.000 0.017 0.000 0.814 524 A HN 0.688 nan 8.150 nan 0.000 0.446 525 G N -0.584 108.222 108.800 0.009 0.000 2.404 525 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 525 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 525 G C 1.468 176.344 174.900 -0.039 0.000 1.174 525 G CA 1.298 46.382 45.100 -0.027 0.000 0.780 525 G HN 0.576 nan 8.290 nan 0.000 0.537 526 E N 0.276 120.471 120.200 -0.008 0.000 2.106 526 E HA -0.070 4.281 4.350 0.000 0.000 0.192 526 E C 2.558 179.123 176.600 -0.058 0.000 0.984 526 E CA 0.907 57.294 56.400 -0.022 0.000 0.806 526 E CB -0.336 29.369 29.700 0.009 0.000 0.750 526 E HN 0.204 nan 8.360 nan 0.000 0.458 527 V N 0.905 120.797 119.914 -0.037 0.000 2.358 527 V HA -0.208 3.912 4.120 0.000 0.000 0.246 527 V C 2.038 178.001 176.094 -0.218 0.000 1.047 527 V CA 2.163 64.408 62.300 -0.091 0.000 1.035 527 V CB -0.536 31.285 31.823 -0.004 0.000 0.658 527 V HN 0.297 nan 8.190 nan 0.000 0.452 528 E N -0.282 119.788 120.200 -0.216 0.000 2.265 528 E HA -0.221 4.129 4.350 0.000 0.000 0.196 528 E C 2.368 178.824 176.600 -0.240 0.000 0.996 528 E CA 0.839 57.079 56.400 -0.268 0.000 0.832 528 E CB -0.123 29.452 29.700 -0.209 0.000 0.756 528 E HN 0.464 nan 8.360 nan 0.000 0.491 529 R N 0.744 121.132 120.500 -0.187 0.000 2.062 529 R HA -0.074 4.266 4.340 0.000 0.000 0.229 529 R C 2.245 178.402 176.300 -0.238 0.000 1.128 529 R CA 0.796 56.798 56.100 -0.164 0.000 0.960 529 R CB -0.085 30.150 30.300 -0.108 0.000 0.855 529 R HN 0.135 nan 8.270 nan 0.000 0.432 530 L N 1.228 122.264 121.223 -0.312 0.000 2.046 530 L HA -0.151 4.189 4.340 0.000 0.000 0.208 530 L C 2.448 178.759 176.870 -0.931 0.000 1.077 530 L CA 1.353 55.868 54.840 -0.541 0.000 0.747 530 L CB -0.435 41.331 42.059 -0.489 0.000 0.896 530 L HN 0.389 nan 8.230 nan 0.000 0.432 531 I N -2.934 117.201 120.570 -0.725 0.000 3.428 531 I HA 0.224 4.394 4.170 0.000 0.000 0.286 531 I C 1.330 177.255 176.117 -0.320 0.000 1.287 531 I CA 0.679 61.622 61.300 -0.595 0.000 1.396 531 I CB -0.504 37.192 38.000 -0.507 0.000 1.062 531 I HN 0.309 nan 8.210 nan 0.000 0.471 532 G N 2.531 111.160 108.800 -0.284 0.000 2.160 532 G HA2 -0.305 3.655 3.960 0.000 0.000 0.251 532 G HA3 -0.305 3.655 3.960 0.000 0.000 0.251 532 G C 0.058 174.961 174.900 0.005 0.000 1.008 532 G CA 0.781 45.818 45.100 -0.105 0.000 0.724 532 G HN 1.125 nan 8.290 nan 0.000 0.514 533 H N -3.945 115.062 119.070 -0.104 0.000 3.024 533 H HA 0.643 5.199 4.556 0.000 0.000 0.324 533 H C -3.329 171.935 175.328 -0.106 0.000 1.347 533 H CA -1.570 54.425 56.048 -0.087 0.000 1.182 533 H CB 0.087 29.808 29.762 -0.068 0.000 1.889 533 H HN 0.087 nan 8.280 nan 0.000 0.528 534 P HA 0.077 nan 4.420 nan 0.000 0.269 534 P C 0.080 177.357 177.300 -0.037 0.000 1.215 534 P CA -0.306 62.767 63.100 -0.046 0.000 0.780 534 P CB 0.659 32.352 31.700 -0.011 0.000 0.898 535 L N 3.663 124.778 121.223 -0.179 0.000 2.479 535 L HA 0.185 4.525 4.340 0.000 0.000 0.270 535 L C -1.379 175.432 176.870 -0.099 0.000 1.236 535 L CA -1.450 53.262 54.840 -0.213 0.000 0.823 535 L CB -0.494 41.302 42.059 -0.438 0.000 1.098 535 L HN 0.347 nan 8.230 nan 0.000 0.500 536 P HA 0.151 nan 4.420 nan 0.000 0.275 536 P C -0.777 176.519 177.300 -0.005 0.000 1.266 536 P CA -0.568 62.482 63.100 -0.082 0.000 0.793 536 P CB 0.600 32.301 31.700 0.001 0.000 1.074 537 L N 0.790 121.983 121.223 -0.050 0.000 2.456 537 L HA 0.075 4.415 4.340 0.000 0.000 0.272 537 L C 1.759 178.660 176.870 0.050 0.000 1.189 537 L CA -0.023 54.811 54.840 -0.010 0.000 0.846 537 L CB -0.109 41.883 42.059 -0.112 0.000 1.111 537 L HN 0.367 nan 8.230 nan 0.000 0.475 538 R N 2.010 122.570 120.500 0.100 0.000 2.091 538 R HA 0.402 4.742 4.340 0.000 0.000 0.121 538 R C 0.561 176.867 176.300 0.009 0.000 1.812 538 R CA -0.185 55.938 56.100 0.038 0.000 1.565 538 R CB -0.571 29.706 30.300 -0.038 0.000 1.305 538 R HN 0.452 nan 8.270 nan 0.000 0.467 539 L N 3.100 124.327 121.223 0.007 0.000 2.922 539 L HA 0.126 4.466 4.340 0.000 0.000 0.244 539 L C -0.742 176.119 176.870 -0.014 0.000 1.324 539 L CA -0.112 54.727 54.840 -0.002 0.000 1.172 539 L CB -0.908 41.154 42.059 0.006 0.000 1.545 539 L HN 0.412 nan 8.230 nan 0.000 0.438 540 D N -1.130 119.233 120.400 -0.061 0.000 2.626 540 D HA 0.769 5.409 4.640 0.000 0.000 0.278 540 D C -0.881 175.211 176.300 -0.346 0.000 1.211 540 D CA -0.670 53.246 54.000 -0.141 0.000 0.903 540 D CB 1.630 42.463 40.800 0.056 0.000 1.408 540 D HN -0.056 nan 8.370 nan 0.000 0.454 541 A N -0.514 121.978 122.820 -0.547 0.000 2.539 541 A HA 0.744 5.064 4.320 0.000 0.000 0.296 541 A C -1.740 175.588 177.584 -0.427 0.000 1.073 541 A CA -0.762 50.866 52.037 -0.681 0.000 0.700 541 A CB 1.413 19.584 19.000 -1.381 0.000 1.296 541 A HN 0.629 nan 8.150 nan 0.000 0.405 542 I N 0.423 120.802 120.570 -0.319 0.000 2.582 542 I HA 0.679 4.849 4.170 0.000 0.000 0.292 542 I C -0.629 175.389 176.117 -0.164 0.000 1.066 542 I CA 0.250 61.452 61.300 -0.164 0.000 1.053 542 I CB 2.372 40.339 38.000 -0.054 0.000 1.241 542 I HN 0.563 nan 8.210 nan 0.000 0.421 543 T N 5.615 120.108 114.554 -0.101 0.000 2.824 543 T HA 0.915 5.265 4.350 0.000 0.000 0.282 543 T C -0.319 174.401 174.700 0.034 0.000 0.993 543 T CA -0.541 61.542 62.100 -0.030 0.000 0.967 543 T CB 1.433 70.324 68.868 0.037 0.000 0.960 543 T HN 0.980 nan 8.240 nan 0.000 0.441 544 G N 2.981 111.800 108.800 0.031 0.000 2.466 544 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 544 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 544 G C -3.361 171.557 174.900 0.030 0.000 1.460 544 G CA -1.108 44.014 45.100 0.035 0.000 0.791 544 G HN 0.412 nan 8.290 nan 0.000 0.505 545 P HA 0.046 nan 4.420 nan 0.000 0.261 545 P C 0.516 177.819 177.300 0.006 0.000 1.183 545 P CA 0.359 63.475 63.100 0.026 0.000 0.761 545 P CB 1.514 33.220 31.700 0.010 0.000 0.785 546 E N 2.765 122.985 120.200 0.034 0.000 2.204 546 E HA -0.147 4.203 4.350 0.000 0.000 0.194 546 E C 0.477 177.066 176.600 -0.017 0.000 0.989 546 E CA 0.845 57.254 56.400 0.015 0.000 0.824 546 E CB 0.456 30.196 29.700 0.067 0.000 0.756 546 E HN 0.672 nan 8.360 nan 0.000 0.477 547 E N -0.085 120.112 120.200 -0.005 0.000 2.412 547 E HA 0.128 4.478 4.350 0.000 0.000 0.279 547 E C -1.323 175.266 176.600 -0.019 0.000 0.984 547 E CA -1.010 55.377 56.400 -0.021 0.000 0.788 547 E CB 0.612 30.304 29.700 -0.012 0.000 1.277 547 E HN -0.004 nan 8.360 nan 0.000 0.455 548 E N 0.784 120.970 120.200 -0.024 0.000 2.694 548 E HA 0.260 4.611 4.350 0.000 0.000 0.250 548 E C 0.897 177.484 176.600 -0.022 0.000 0.963 548 E CA 0.764 57.152 56.400 -0.021 0.000 0.949 548 E CB -0.203 29.486 29.700 -0.020 0.000 0.911 548 E HN 0.981 nan 8.360 nan 0.000 0.500 549 G N 1.943 110.730 108.800 -0.022 0.000 2.160 549 G HA2 -0.195 3.766 3.960 0.000 0.000 0.251 549 G HA3 -0.195 3.766 3.960 0.000 0.000 0.251 549 G C 0.464 175.332 174.900 -0.053 0.000 1.008 549 G CA 0.065 45.146 45.100 -0.032 0.000 0.724 549 G HN 1.022 nan 8.290 nan 0.000 0.514 550 G N -1.716 107.057 108.800 -0.045 0.000 2.971 550 G HA2 0.646 4.606 3.960 0.000 0.000 0.235 550 G HA3 0.646 4.606 3.960 0.000 0.000 0.235 550 G C -0.182 174.682 174.900 -0.060 0.000 1.351 550 G CA -0.660 44.395 45.100 -0.074 0.000 1.039 550 G HN 0.460 nan 8.290 nan 0.000 0.563 551 H N -1.247 117.837 119.070 0.024 0.000 2.822 551 H HA 0.227 4.783 4.556 0.000 0.000 0.373 551 H C 0.279 175.632 175.328 0.040 0.000 1.223 551 H CA 0.128 56.198 56.048 0.037 0.000 1.436 551 H CB 0.646 30.438 29.762 0.051 0.000 1.439 551 H HN 0.061 nan 8.280 nan 0.000 0.618 552 L N 2.362 123.712 121.223 0.212 0.000 2.305 552 L HA 0.214 4.554 4.340 0.000 0.000 0.281 552 L C 0.291 177.232 176.870 0.120 0.000 1.085 552 L CA -0.195 54.727 54.840 0.137 0.000 0.813 552 L CB 0.646 42.784 42.059 0.132 0.000 1.157 552 L HN 0.736 nan 8.230 nan 0.000 0.436 553 E N 1.620 121.868 120.200 0.080 0.000 2.277 553 E HA 0.593 4.943 4.350 0.000 0.000 0.266 553 E C -1.310 175.288 176.600 -0.003 0.000 0.901 553 E CA -0.850 55.581 56.400 0.052 0.000 0.782 553 E CB 2.063 31.808 29.700 0.074 0.000 1.228 553 E HN 0.336 nan 8.360 nan 0.000 0.424 554 T N 2.636 117.158 114.554 -0.053 0.000 2.807 554 T HA 0.446 4.796 4.350 0.000 0.000 0.279 554 T C -0.198 174.316 174.700 -0.309 0.000 0.993 554 T CA -0.595 61.420 62.100 -0.141 0.000 0.970 554 T CB 0.483 69.301 68.868 -0.083 0.000 0.950 554 T HN 0.380 nan 8.240 nan 0.000 0.441 555 I N 4.048 124.370 120.570 -0.413 0.000 2.354 555 I HA 0.345 4.515 4.170 0.000 0.000 0.286 555 I C -0.341 175.489 176.117 -0.478 0.000 1.007 555 I CA -0.750 60.165 61.300 -0.642 0.000 1.167 555 I CB 0.992 38.585 38.000 -0.677 0.000 1.320 555 I HN 0.346 nan 8.210 nan 0.000 0.458 556 L N 6.033 126.998 121.223 -0.430 0.000 2.260 556 L HA 0.424 4.765 4.340 0.000 0.000 0.289 556 L C 1.119 177.768 176.870 -0.368 0.000 1.057 556 L CA -0.515 54.117 54.840 -0.346 0.000 0.811 556 L CB 0.774 42.733 42.059 -0.167 0.000 1.184 556 L HN 0.687 nan 8.230 nan 0.000 0.429 557 G N 1.860 110.486 108.800 -0.290 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 0.465 175.291 174.900 -0.123 0.000 1.284 557 G CA -0.156 44.825 45.100 -0.198 0.000 0.873 557 G HN 0.862 nan 8.290 nan 0.000 0.549 558 W N 1.909 123.204 121.300 -0.008 0.000 2.321 558 W HA -0.074 4.586 4.660 0.000 0.000 0.306 558 W C -0.058 176.443 176.519 -0.031 0.000 1.217 558 W CA 1.333 58.674 57.345 -0.008 0.000 1.257 558 W CB -0.696 28.768 29.460 0.007 0.000 1.145 558 W HN 0.514 nan 8.180 nan 0.000 0.509 559 P HA -0.228 nan 4.420 nan 0.000 0.216 559 P C 1.655 178.997 177.300 0.069 0.000 1.153 559 P CA 1.455 64.618 63.100 0.106 0.000 0.858 559 P CB -0.301 31.434 31.700 0.059 0.000 0.789 560 L N -0.530 120.715 121.223 0.036 0.000 2.072 560 L HA 0.065 4.405 4.340 0.000 0.000 0.205 560 L C 2.196 179.078 176.870 0.019 0.000 1.079 560 L CA 1.839 56.687 54.840 0.012 0.000 0.752 560 L CB -1.610 40.421 42.059 -0.048 0.000 0.906 560 L HN -0.135 nan 8.230 nan 0.000 0.436 561 A N -0.585 122.239 122.820 0.007 0.000 1.940 561 A HA -0.225 4.096 4.320 0.000 0.000 0.219 561 A C 2.090 179.652 177.584 -0.036 0.000 1.176 561 A CA 1.869 53.883 52.037 -0.038 0.000 0.631 561 A CB -0.668 18.284 19.000 -0.080 0.000 0.814 561 A HN 0.646 nan 8.150 nan 0.000 0.446 562 E N -0.972 119.258 120.200 0.051 0.000 2.511 562 E HA -0.033 4.317 4.350 0.000 0.000 0.196 562 E C 0.940 177.547 176.600 0.013 0.000 1.066 562 E CA 0.026 56.438 56.400 0.021 0.000 0.871 562 E CB 0.083 29.810 29.700 0.044 0.000 0.863 562 E HN 0.272 nan 8.360 nan 0.000 0.520 563 R N 0.940 121.456 120.500 0.027 0.000 2.468 563 R HA 0.072 4.412 4.340 0.000 0.000 0.280 563 R C 0.574 176.921 176.300 0.079 0.000 0.963 563 R CA 0.196 56.327 56.100 0.051 0.000 1.083 563 R CB 0.265 30.596 30.300 0.052 0.000 1.200 563 R HN 0.140 nan 8.270 nan 0.000 0.541 564 T N -2.280 112.294 114.554 0.032 0.000 2.874 564 T HA 0.458 4.808 4.350 0.000 0.000 0.281 564 T C 0.374 175.057 174.700 -0.029 0.000 0.994 564 T CA -0.502 61.624 62.100 0.042 0.000 1.015 564 T CB 2.001 70.864 68.868 -0.008 0.000 1.028 564 T HN -0.208 nan 8.240 nan 0.000 0.523 565 V N 1.826 121.695 119.914 -0.075 0.000 2.444 565 V HA 0.494 4.615 4.120 0.000 0.000 0.294 565 V C -0.413 175.648 176.094 -0.055 0.000 1.022 565 V CA -0.810 61.339 62.300 -0.252 0.000 0.850 565 V CB 1.623 32.956 31.823 -0.816 0.000 0.992 565 V HN 0.885 nan 8.190 nan 0.000 0.426 566 V N 6.735 126.617 119.914 -0.053 0.000 2.384 566 V HA 0.596 4.716 4.120 0.000 0.000 0.287 566 V C -0.122 175.968 176.094 -0.007 0.000 1.020 566 V CA -0.469 61.851 62.300 0.033 0.000 0.850 566 V CB 1.501 33.321 31.823 -0.005 0.000 0.987 566 V HN 0.814 nan 8.190 nan 0.000 0.436 567 I N 2.705 123.321 120.570 0.077 0.000 2.846 567 I HA 0.784 4.954 4.170 0.000 0.000 0.307 567 I C -2.829 173.249 176.117 -0.065 0.000 1.053 567 I CA -3.005 58.262 61.300 -0.054 0.000 1.050 567 I CB 2.558 40.589 38.000 0.051 0.000 1.239 567 I HN 0.320 nan 8.210 nan 0.000 0.439 568 P HA 0.075 nan 4.420 nan 0.000 0.269 568 P C -0.591 176.729 177.300 0.033 0.000 1.215 568 P CA -0.048 62.851 63.100 -0.335 0.000 0.780 568 P CB 0.773 31.843 31.700 -1.051 0.000 0.898 569 S N 1.149 117.005 115.700 0.260 0.000 2.646 569 S HA 0.495 4.965 4.470 0.000 0.000 0.276 569 S C 1.065 175.982 174.600 0.529 0.000 1.222 569 S CA -0.177 58.294 58.200 0.451 0.000 1.014 569 S CB 0.310 63.795 63.200 0.475 0.000 0.991 569 S HN 0.397 nan 8.310 nan 0.000 0.533 570 A N 3.534 126.638 122.820 0.473 0.000 2.251 570 A HA 0.358 4.679 4.320 0.000 0.000 0.209 570 A C 0.536 178.265 177.584 0.243 0.000 1.187 570 A CA -0.064 52.184 52.037 0.350 0.000 0.823 570 A CB -0.528 18.578 19.000 0.177 0.000 0.846 570 A HN 0.774 nan 8.150 nan 0.000 0.486 571 I N 2.054 122.772 120.570 0.247 0.000 2.337 571 I HA 0.222 4.393 4.170 0.000 0.000 0.291 571 I C -2.384 173.863 176.117 0.216 0.000 1.046 571 I CA -1.912 59.498 61.300 0.183 0.000 1.324 571 I CB 1.207 39.287 38.000 0.133 0.000 1.409 571 I HN 0.059 nan 8.210 nan 0.000 0.494 572 P HA 0.250 nan 4.420 nan 0.000 0.281 572 P C -0.448 177.005 177.300 0.255 0.000 1.249 572 P CA -0.470 62.748 63.100 0.197 0.000 0.810 572 P CB 0.872 32.663 31.700 0.152 0.000 1.008 573 T N -2.059 112.615 114.554 0.200 0.000 2.918 573 T HA 0.337 4.687 4.350 0.000 0.000 0.283 573 T C -0.313 174.478 174.700 0.151 0.000 1.001 573 T CA -0.684 61.516 62.100 0.166 0.000 1.041 573 T CB 0.659 69.497 68.868 -0.051 0.000 1.028 573 T HN 0.212 nan 8.240 nan 0.000 0.511 574 D N 2.239 122.737 120.400 0.163 0.000 2.359 574 D HA 0.294 4.935 4.640 0.000 0.000 0.230 574 D C -1.251 175.091 176.300 0.070 0.000 1.118 574 D CA -2.487 51.583 54.000 0.117 0.000 0.844 574 D CB 1.716 42.594 40.800 0.130 0.000 1.059 574 D HN 0.258 nan 8.370 nan 0.000 0.493 575 P HA -0.057 nan 4.420 nan 0.000 0.223 575 P C 0.570 177.892 177.300 0.037 0.000 1.151 575 P CA 0.579 63.705 63.100 0.044 0.000 0.787 575 P CB 0.519 32.248 31.700 0.048 0.000 0.788 576 R N -1.020 119.505 120.500 0.040 0.000 2.427 576 R HA 0.194 4.535 4.340 0.000 0.000 0.262 576 R C 0.636 176.956 176.300 0.033 0.000 0.943 576 R CA -0.027 56.092 56.100 0.033 0.000 1.081 576 R CB -0.107 30.211 30.300 0.031 0.000 1.166 576 R HN -0.011 nan 8.270 nan 0.000 0.534 577 N N 0.434 119.159 118.700 0.041 0.000 2.620 577 N HA 0.036 4.776 4.740 0.000 0.000 0.277 577 N C -1.294 174.243 175.510 0.046 0.000 1.726 577 N CA -0.089 52.987 53.050 0.043 0.000 0.840 577 N CB 0.921 39.441 38.487 0.055 0.000 1.379 577 N HN -0.184 nan 8.380 nan 0.000 0.506 578 V N 0.597 120.525 119.914 0.023 0.000 2.450 578 V HA 0.399 4.519 4.120 0.000 0.000 0.281 578 V C 1.566 177.658 176.094 -0.004 0.000 1.019 578 V CA 1.219 63.519 62.300 0.000 0.000 1.062 578 V CB 0.490 32.308 31.823 -0.009 0.000 0.979 578 V HN 0.644 nan 8.190 nan 0.000 0.477 579 G N 3.674 112.469 108.800 -0.010 0.000 2.201 579 G HA2 -0.119 3.842 3.960 0.000 0.000 0.212 579 G HA3 -0.119 3.842 3.960 0.000 0.000 0.212 579 G C 0.527 175.444 174.900 0.028 0.000 0.994 579 G CA -0.181 44.912 45.100 -0.011 0.000 0.644 579 G HN 1.233 nan 8.290 nan 0.000 0.508 580 G N -0.362 108.480 108.800 0.071 0.000 2.653 580 G HA2 0.493 4.453 3.960 0.000 0.000 0.265 580 G HA3 0.493 4.453 3.960 0.000 0.000 0.265 580 G C -0.576 174.418 174.900 0.157 0.000 1.237 580 G CA 0.243 45.397 45.100 0.091 0.000 0.946 580 G HN 0.191 nan 8.290 nan 0.000 0.522 581 D N -1.269 119.177 120.400 0.077 0.000 2.277 581 D HA 0.345 4.986 4.640 0.000 0.000 0.250 581 D C 0.124 176.300 176.300 -0.207 0.000 1.032 581 D CA -0.553 53.456 54.000 0.016 0.000 0.947 581 D CB 1.722 42.511 40.800 -0.018 0.000 1.159 581 D HN 0.195 nan 8.370 nan 0.000 0.460 582 L N 1.839 122.736 121.223 -0.543 0.000 2.534 582 L HA 0.108 4.448 4.340 0.000 0.000 0.271 582 L C -0.265 176.370 176.870 -0.391 0.000 1.178 582 L CA 0.031 54.333 54.840 -0.897 0.000 0.907 582 L CB -0.058 41.450 42.059 -0.919 0.000 1.164 582 L HN 0.247 nan 8.230 nan 0.000 0.482 583 D N 7.132 127.352 120.400 -0.300 0.000 2.325 583 D HA 0.247 4.887 4.640 0.000 0.000 0.251 583 D C -1.745 174.474 176.300 -0.136 0.000 1.196 583 D CA -1.816 52.090 54.000 -0.157 0.000 0.866 583 D CB 1.439 42.181 40.800 -0.097 0.000 1.101 583 D HN 0.389 nan 8.370 nan 0.000 0.476 584 P HA -0.167 nan 4.420 nan 0.000 0.217 584 P C 1.188 178.453 177.300 -0.057 0.000 1.148 584 P CA 0.812 63.865 63.100 -0.078 0.000 0.828 584 P CB 0.211 31.879 31.700 -0.053 0.000 0.783 585 S N -0.822 114.849 115.700 -0.049 0.000 2.515 585 S HA -0.065 4.405 4.470 0.000 0.000 0.231 585 S C 1.746 176.330 174.600 -0.027 0.000 0.987 585 S CA 1.228 59.409 58.200 -0.032 0.000 0.936 585 S CB -0.842 62.343 63.200 -0.025 0.000 0.766 585 S HN 0.245 nan 8.310 nan 0.000 0.528 586 S N 0.112 115.788 115.700 -0.040 0.000 2.556 586 S HA 0.349 4.819 4.470 0.000 0.000 0.216 586 S C 0.403 174.994 174.600 -0.015 0.000 0.970 586 S CA -0.477 57.709 58.200 -0.022 0.000 0.912 586 S CB -0.414 62.770 63.200 -0.026 0.000 0.790 586 S HN 0.474 nan 8.310 nan 0.000 0.504 587 I N 3.522 124.073 120.570 -0.031 0.000 2.322 587 I HA 0.295 4.465 4.170 0.000 0.000 0.292 587 I C -2.503 173.612 176.117 -0.003 0.000 1.060 587 I CA -2.407 58.883 61.300 -0.018 0.000 1.309 587 I CB 0.620 38.596 38.000 -0.039 0.000 1.415 587 I HN -0.032 nan 8.210 nan 0.000 0.492 588 P HA -0.014 nan 4.420 nan 0.000 0.261 588 P C 0.074 177.371 177.300 -0.006 0.000 1.183 588 P CA 0.074 63.177 63.100 0.005 0.000 0.761 588 P CB 0.531 32.238 31.700 0.012 0.000 0.785 589 D N 2.569 122.961 120.400 -0.012 0.000 2.182 589 D HA -0.161 4.479 4.640 0.000 0.000 0.201 589 D C 1.369 177.654 176.300 -0.026 0.000 0.986 589 D CA 1.463 55.453 54.000 -0.016 0.000 0.847 589 D CB -0.038 40.753 40.800 -0.016 0.000 0.942 589 D HN 0.460 nan 8.370 nan 0.000 0.467 590 K N 0.170 120.551 120.400 -0.031 0.000 2.365 590 K HA -0.071 4.249 4.320 0.000 0.000 0.199 590 K C 1.908 178.466 176.600 -0.069 0.000 1.045 590 K CA 0.467 56.725 56.287 -0.047 0.000 0.962 590 K CB 0.190 32.661 32.500 -0.048 0.000 0.759 590 K HN 0.202 nan 8.250 nan 0.000 0.469 591 E N 0.924 121.093 120.200 -0.051 0.000 2.086 591 E HA -0.200 4.150 4.350 0.000 0.000 0.190 591 E C 2.052 178.607 176.600 -0.074 0.000 0.975 591 E CA 0.600 56.963 56.400 -0.062 0.000 0.813 591 E CB 0.197 29.904 29.700 0.013 0.000 0.768 591 E HN 0.058 nan 8.360 nan 0.000 0.457 592 Q N 0.779 120.561 119.800 -0.031 0.000 2.197 592 Q HA -0.138 4.203 4.340 0.000 0.000 0.207 592 Q C 1.760 177.734 176.000 -0.044 0.000 0.984 592 Q CA 1.980 57.773 55.803 -0.017 0.000 0.869 592 Q CB -0.437 28.298 28.738 -0.005 0.000 0.906 592 Q HN 0.347 nan 8.270 nan 0.000 0.426 593 A N 0.290 123.072 122.820 -0.063 0.000 2.121 593 A HA 0.004 4.324 4.320 0.000 0.000 0.218 593 A C 1.650 179.171 177.584 -0.105 0.000 1.154 593 A CA 1.162 53.160 52.037 -0.064 0.000 0.679 593 A CB -0.665 18.302 19.000 -0.054 0.000 0.795 593 A HN 0.627 nan 8.150 nan 0.000 0.458 594 I N -5.195 115.253 120.570 -0.204 0.000 3.877 594 I HA 0.363 4.533 4.170 0.000 0.000 0.332 594 I C 0.369 176.239 176.117 -0.411 0.000 1.525 594 I CA 0.123 61.201 61.300 -0.371 0.000 1.146 594 I CB 0.736 38.270 38.000 -0.778 0.000 1.137 594 I HN -0.044 nan 8.210 nan 0.000 0.424 595 S N 1.477 117.035 115.700 -0.238 0.000 2.593 595 S HA 0.494 4.964 4.470 0.000 0.000 0.236 595 S C 1.062 175.740 174.600 0.129 0.000 0.991 595 S CA -0.240 57.828 58.200 -0.220 0.000 0.963 595 S CB 0.269 63.430 63.200 -0.064 0.000 0.865 595 S HN 0.592 nan 8.310 nan 0.000 0.488 596 A N 1.730 124.602 122.820 0.088 0.000 2.531 596 A HA 0.445 4.765 4.320 0.000 0.000 0.236 596 A C 0.067 177.745 177.584 0.157 0.000 1.062 596 A CA 0.192 52.292 52.037 0.104 0.000 0.760 596 A CB 0.030 19.062 19.000 0.053 0.000 0.995 596 A HN 0.510 nan 8.150 nan 0.000 0.501 597 L N 2.766 124.027 121.223 0.063 0.000 2.360 597 L HA 0.419 4.759 4.340 0.000 0.000 0.271 597 L C -1.820 174.936 176.870 -0.189 0.000 1.057 597 L CA -1.967 52.846 54.840 -0.046 0.000 0.803 597 L CB 0.868 42.872 42.059 -0.092 0.000 1.207 597 L HN 0.520 nan 8.230 nan 0.000 0.445 598 P HA 0.074 nan 4.420 nan 0.000 0.272 598 P C -1.134 175.808 177.300 -0.597 0.000 1.240 598 P CA -0.411 62.471 63.100 -0.363 0.000 0.791 598 P CB 0.433 31.939 31.700 -0.324 0.000 0.978 599 D N 0.540 120.722 120.400 -0.364 0.000 2.313 599 D HA 0.148 4.788 4.640 0.000 0.000 0.239 599 D C -0.706 175.479 176.300 -0.192 0.000 1.142 599 D CA -0.089 53.733 54.000 -0.296 0.000 0.847 599 D CB 0.058 40.780 40.800 -0.130 0.000 1.082 599 D HN 0.108 nan 8.370 nan 0.000 0.480 600 Y N 0.827 121.121 120.300 -0.009 0.000 2.335 600 Y HA 0.482 5.033 4.550 0.000 0.000 0.323 600 Y C 0.862 176.768 175.900 0.010 0.000 1.224 600 Y CA -1.515 56.587 58.100 0.004 0.000 1.241 600 Y CB 0.805 39.301 38.460 0.061 0.000 1.235 600 Y HN 0.313 nan 8.280 nan 0.000 0.492 601 A N 0.958 123.875 122.820 0.162 0.000 2.363 601 A HA 0.415 4.735 4.320 0.000 0.000 0.270 601 A C 0.558 178.280 177.584 0.231 0.000 1.121 601 A CA -0.277 51.841 52.037 0.134 0.000 0.800 601 A CB 0.110 19.143 19.000 0.054 0.000 1.052 601 A HN 0.818 nan 8.150 nan 0.000 0.493 602 S N 0.899 116.707 115.700 0.179 0.000 2.535 602 S HA 0.095 4.565 4.470 0.000 0.000 0.214 602 S C 0.463 175.149 174.600 0.142 0.000 0.980 602 S CA 0.126 58.420 58.200 0.156 0.000 0.907 602 S CB 0.045 63.307 63.200 0.104 0.000 0.790 602 S HN 0.747 nan 8.310 nan 0.000 0.510 603 Q N 0.954 120.857 119.800 0.170 0.000 2.387 603 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 603 Q C -2.931 173.174 176.000 0.174 0.000 1.089 603 Q CA -2.541 53.336 55.803 0.124 0.000 0.824 603 Q CB 0.592 29.383 28.738 0.089 0.000 1.367 603 Q HN -0.009 nan 8.270 nan 0.000 0.443 604 P HA -0.013 nan 4.420 nan 0.000 0.266 604 P C 0.158 177.547 177.300 0.149 0.000 1.193 604 P CA 0.373 63.480 63.100 0.011 0.000 0.770 604 P CB 0.445 32.122 31.700 -0.039 0.000 0.836 605 G N 0.000 108.928 108.800 0.213 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 45.222 45.100 0.203 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925