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 1zm2_1_B 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 0.000 176.290 176.600 -0.517 0.000 1.382 399 E CA 0.000 56.189 56.400 -0.352 0.000 0.976 399 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 400 F N 0.738 120.637 119.950 -0.085 0.000 2.654 400 F HA 0.311 4.838 4.527 0.000 0.000 0.303 400 F C 1.495 177.271 175.800 -0.039 0.000 1.099 400 F CA -0.140 57.793 58.000 -0.112 0.000 1.270 400 F CB 0.788 39.652 39.000 -0.227 0.000 1.024 400 F HN 0.543 nan 8.300 nan 0.000 0.548 401 L N 0.117 121.425 121.223 0.142 0.000 2.653 401 L HA 0.377 4.717 4.340 0.000 0.000 0.232 401 L C 1.292 178.342 176.870 0.299 0.000 1.169 401 L CA 0.058 55.054 54.840 0.260 0.000 0.951 401 L CB -0.960 41.205 42.059 0.177 0.000 1.181 401 L HN 0.301 nan 8.230 nan 0.000 0.460 402 G N 1.361 110.250 108.800 0.147 0.000 2.752 402 G HA2 -0.256 3.704 3.960 0.000 0.000 0.234 402 G HA3 -0.256 3.704 3.960 0.000 0.000 0.234 402 G C -0.891 174.051 174.900 0.069 0.000 1.367 402 G CA -0.067 45.076 45.100 0.071 0.000 0.879 402 G HN 0.464 nan 8.290 nan 0.000 0.563 403 D N -1.302 119.118 120.400 0.033 0.000 2.423 403 D HA 0.721 5.361 4.640 0.000 0.000 0.235 403 D C 0.661 176.983 176.300 0.037 0.000 1.011 403 D CA 0.080 54.103 54.000 0.037 0.000 0.963 403 D CB 1.359 42.167 40.800 0.014 0.000 1.349 403 D HN 2.036 nan 8.370 nan 0.000 0.508 404 G N -1.063 107.764 108.800 0.045 0.000 2.223 404 G HA2 0.519 4.479 3.960 0.000 0.000 0.200 404 G HA3 0.519 4.479 3.960 0.000 0.000 0.200 404 G C 0.382 175.316 174.900 0.056 0.000 1.061 404 G CA 0.346 45.470 45.100 0.040 0.000 0.790 404 G HN 1.570 nan 8.290 nan 0.000 0.498 405 G N -0.201 108.633 108.800 0.057 0.000 2.719 405 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 405 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 405 G C -0.363 174.581 174.900 0.073 0.000 1.201 405 G CA -0.023 45.109 45.100 0.053 0.000 0.768 405 G HN 0.910 nan 8.290 nan 0.000 0.629 406 D N -0.398 120.031 120.400 0.048 0.000 2.583 406 D HA 0.284 4.924 4.640 0.000 0.000 0.232 406 D C 0.799 177.124 176.300 0.042 0.000 1.128 406 D CA 0.387 54.410 54.000 0.039 0.000 0.859 406 D CB 0.959 41.745 40.800 -0.023 0.000 1.169 406 D HN 0.458 nan 8.370 nan 0.000 0.481 407 V N 2.325 122.292 119.914 0.088 0.000 2.427 407 V HA 0.555 4.675 4.120 0.000 0.000 0.286 407 V C 0.243 176.262 176.094 -0.126 0.000 1.034 407 V CA -0.334 61.982 62.300 0.026 0.000 0.893 407 V CB 1.297 33.156 31.823 0.060 0.000 0.982 407 V HN 0.795 nan 8.190 nan 0.000 0.452 408 S N 4.037 119.561 115.700 -0.294 0.000 2.618 408 S HA 0.795 5.265 4.470 0.000 0.000 0.277 408 S C -1.245 173.029 174.600 -0.543 0.000 1.138 408 S CA -0.751 57.219 58.200 -0.384 0.000 0.844 408 S CB 1.711 64.809 63.200 -0.169 0.000 1.127 408 S HN 0.226 nan 8.310 nan 0.000 0.474 409 F N 1.303 121.291 119.950 0.063 0.000 2.415 409 F HA 0.765 5.292 4.527 0.000 0.000 0.348 409 F C 0.774 176.607 175.800 0.054 0.000 1.119 409 F CA -0.349 57.685 58.000 0.057 0.000 1.069 409 F CB 1.922 40.958 39.000 0.059 0.000 1.124 409 F HN 0.692 nan 8.300 nan 0.000 0.472 410 S N 1.019 116.847 115.700 0.213 0.000 2.570 410 S HA 0.288 4.758 4.470 0.000 0.000 0.286 410 S C 0.763 175.443 174.600 0.133 0.000 1.099 410 S CA -0.355 57.930 58.200 0.142 0.000 0.913 410 S CB 1.829 65.084 63.200 0.092 0.000 1.085 410 S HN 0.752 nan 8.310 nan 0.000 0.480 411 T N 1.498 116.113 114.554 0.101 0.000 2.915 411 T HA -0.047 4.303 4.350 0.000 0.000 0.269 411 T C 1.738 176.483 174.700 0.075 0.000 1.071 411 T CA 1.549 63.698 62.100 0.081 0.000 1.132 411 T CB -0.265 68.641 68.868 0.063 0.000 0.878 411 T HN 0.571 nan 8.240 nan 0.000 0.479 412 R N 0.113 120.658 120.500 0.075 0.000 2.276 412 R HA 0.277 4.617 4.340 0.000 0.000 0.203 412 R C 0.787 177.136 176.300 0.082 0.000 1.017 412 R CA 0.840 56.981 56.100 0.068 0.000 1.010 412 R CB -0.167 30.169 30.300 0.059 0.000 0.900 412 R HN 0.478 nan 8.270 nan 0.000 0.469 413 G N -1.722 107.139 108.800 0.103 0.000 2.362 413 G HA2 -0.129 3.832 3.960 0.000 0.000 0.656 413 G HA3 -0.129 3.832 3.960 0.000 0.000 0.656 413 G C -1.083 173.900 174.900 0.139 0.000 1.376 413 G CA -0.616 44.558 45.100 0.124 0.000 0.971 413 G HN 0.017 nan 8.290 nan 0.000 0.636 414 T N 2.718 117.375 114.554 0.172 0.000 2.814 414 T HA 0.407 4.757 4.350 0.000 0.000 0.297 414 T C 0.377 175.140 174.700 0.105 0.000 0.956 414 T CA -0.132 62.050 62.100 0.137 0.000 1.123 414 T CB 1.062 70.031 68.868 0.167 0.000 0.902 414 T HN 0.508 nan 8.240 nan 0.000 0.528 415 Q N 3.262 123.078 119.800 0.026 0.000 2.296 415 Q HA 0.138 4.479 4.340 0.000 0.000 0.262 415 Q C 0.472 176.523 176.000 0.086 0.000 0.981 415 Q CA -0.032 55.798 55.803 0.044 0.000 0.905 415 Q CB 0.297 29.037 28.738 0.003 0.000 1.186 415 Q HN 0.629 nan 8.270 nan 0.000 0.399 416 N N 1.892 120.665 118.700 0.121 0.000 2.746 416 N HA -0.190 4.550 4.740 0.000 0.000 0.250 416 N C -1.394 174.299 175.510 0.305 0.000 1.055 416 N CA 0.638 53.780 53.050 0.154 0.000 0.699 416 N CB -0.777 37.782 38.487 0.120 0.000 0.919 416 N HN 0.747 nan 8.380 nan 0.000 0.548 417 W N 1.824 123.135 121.300 0.018 0.000 2.162 417 W HA 0.156 4.817 4.660 0.000 0.000 0.292 417 W C 0.079 176.622 176.519 0.041 0.000 0.998 417 W CA -0.205 57.159 57.345 0.033 0.000 1.570 417 W CB 0.423 29.911 29.460 0.045 0.000 1.644 417 W HN 0.096 nan 8.180 nan 0.000 0.360 418 T N -1.433 113.010 114.554 -0.185 0.000 2.754 418 T HA 0.155 4.505 4.350 0.000 0.000 0.286 418 T C 1.036 175.531 174.700 -0.342 0.000 0.997 418 T CA -0.426 61.564 62.100 -0.183 0.000 0.982 418 T CB 1.783 70.573 68.868 -0.130 0.000 1.027 418 T HN 0.044 nan 8.240 nan 0.000 0.529 419 V N 1.083 120.881 119.914 -0.194 0.000 2.379 419 V HA -0.072 4.048 4.120 0.000 0.000 0.245 419 V C 2.768 178.729 176.094 -0.222 0.000 1.044 419 V CA 1.783 63.973 62.300 -0.183 0.000 1.036 419 V CB -1.080 30.692 31.823 -0.085 0.000 0.664 419 V HN 0.822 nan 8.190 nan 0.000 0.453 420 E N 0.231 120.324 120.200 -0.178 0.000 2.097 420 E HA -0.248 4.103 4.350 0.000 0.000 0.196 420 E C 2.272 178.737 176.600 -0.224 0.000 1.000 420 E CA 1.536 57.843 56.400 -0.156 0.000 0.804 420 E CB -0.415 29.219 29.700 -0.110 0.000 0.740 420 E HN 0.482 nan 8.360 nan 0.000 0.454 421 R N 0.383 120.682 120.500 -0.337 0.000 2.081 421 R HA -0.085 4.255 4.340 0.000 0.000 0.235 421 R C 2.340 178.299 176.300 -0.569 0.000 1.131 421 R CA 1.069 56.908 56.100 -0.436 0.000 0.960 421 R CB -0.419 29.544 30.300 -0.562 0.000 0.856 421 R HN 0.254 nan 8.270 nan 0.000 0.436 422 L N 1.014 121.774 121.223 -0.772 0.000 2.013 422 L HA -0.230 4.110 4.340 0.000 0.000 0.212 422 L C 2.073 178.853 176.870 -0.149 0.000 1.073 422 L CA 1.780 56.324 54.840 -0.494 0.000 0.753 422 L CB -0.412 41.464 42.059 -0.304 0.000 0.890 422 L HN 0.394 nan 8.230 nan 0.000 0.432 423 L N -0.513 120.625 121.223 -0.142 0.000 2.083 423 L HA -0.274 4.066 4.340 0.000 0.000 0.209 423 L C 2.691 179.560 176.870 -0.002 0.000 1.083 423 L CA 1.606 56.417 54.840 -0.048 0.000 0.752 423 L CB -0.633 41.389 42.059 -0.062 0.000 0.899 423 L HN 0.497 nan 8.230 nan 0.000 0.433 424 Q N 0.583 120.350 119.800 -0.054 0.000 1.990 424 Q HA -0.201 4.140 4.340 0.000 0.000 0.200 424 Q C 2.343 178.348 176.000 0.007 0.000 0.980 424 Q CA 1.736 57.524 55.803 -0.026 0.000 0.832 424 Q CB -0.144 28.562 28.738 -0.052 0.000 0.897 424 Q HN 0.436 nan 8.270 nan 0.000 0.427 425 A N 0.108 122.933 122.820 0.007 0.000 2.024 425 A HA -0.261 4.060 4.320 0.000 0.000 0.220 425 A C 1.781 179.382 177.584 0.029 0.000 1.164 425 A CA 1.937 54.013 52.037 0.064 0.000 0.643 425 A CB -0.932 18.181 19.000 0.188 0.000 0.806 425 A HN 0.736 nan 8.150 nan 0.000 0.451 426 H N -0.848 118.200 119.070 -0.036 0.000 2.333 426 H HA 0.014 4.570 4.556 0.000 0.000 0.302 426 H C 2.257 177.563 175.328 -0.037 0.000 1.075 426 H CA 1.695 57.709 56.048 -0.057 0.000 1.348 426 H CB -0.163 29.616 29.762 0.028 0.000 1.393 426 H HN 0.392 nan 8.280 nan 0.000 0.509 427 R N 0.261 120.784 120.500 0.040 0.000 2.094 427 R HA -0.187 4.153 4.340 0.000 0.000 0.239 427 R C 2.317 178.587 176.300 -0.050 0.000 1.137 427 R CA 2.267 58.368 56.100 0.002 0.000 0.943 427 R CB -0.109 30.218 30.300 0.045 0.000 0.850 427 R HN 0.563 nan 8.270 nan 0.000 0.433 428 Q N -0.018 119.769 119.800 -0.021 0.000 2.226 428 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 428 Q C 2.177 178.189 176.000 0.021 0.000 0.975 428 Q CA 1.084 56.893 55.803 0.010 0.000 0.866 428 Q CB 0.003 28.761 28.738 0.033 0.000 0.915 428 Q HN 0.405 nan 8.270 nan 0.000 0.440 429 L N 0.341 121.498 121.223 -0.111 0.000 2.179 429 L HA -0.142 4.199 4.340 0.000 0.000 0.208 429 L C 2.144 178.974 176.870 -0.067 0.000 1.096 429 L CA 0.949 55.670 54.840 -0.198 0.000 0.779 429 L CB -0.070 41.584 42.059 -0.674 0.000 0.922 429 L HN 0.224 nan 8.230 nan 0.000 0.443 430 E N -0.009 120.101 120.200 -0.150 0.000 2.047 430 E HA -0.217 4.133 4.350 0.000 0.000 0.191 430 E C 1.870 178.474 176.600 0.007 0.000 0.987 430 E CA 1.094 57.453 56.400 -0.067 0.000 0.799 430 E CB -0.030 29.600 29.700 -0.117 0.000 0.752 430 E HN 0.534 nan 8.360 nan 0.000 0.449 431 E N 0.483 120.690 120.200 0.011 0.000 2.331 431 E HA -0.158 4.192 4.350 0.000 0.000 0.199 431 E C 1.323 177.962 176.600 0.065 0.000 1.008 431 E CA 0.554 56.974 56.400 0.033 0.000 0.843 431 E CB -0.001 29.716 29.700 0.029 0.000 0.761 431 E HN 0.071 nan 8.360 nan 0.000 0.507 432 R N 0.031 120.606 120.500 0.125 0.000 2.466 432 R HA 0.124 4.464 4.340 0.000 0.000 0.279 432 R C 0.524 176.883 176.300 0.098 0.000 0.976 432 R CA 0.396 56.601 56.100 0.175 0.000 1.081 432 R CB 0.620 31.147 30.300 0.379 0.000 1.215 432 R HN 0.183 nan 8.270 nan 0.000 0.546 433 G N 1.563 110.387 108.800 0.041 0.000 2.333 433 G HA2 -0.311 3.649 3.960 0.000 0.000 0.296 433 G HA3 -0.311 3.649 3.960 0.000 0.000 0.296 433 G C -0.667 174.140 174.900 -0.155 0.000 1.059 433 G CA 0.182 45.251 45.100 -0.052 0.000 1.050 433 G HN 0.342 nan 8.290 nan 0.000 0.508 434 Y N -1.881 118.388 120.300 -0.050 0.000 2.536 434 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 434 Y C 0.318 176.239 175.900 0.035 0.000 1.000 434 Y CA -0.794 57.283 58.100 -0.039 0.000 1.051 434 Y CB 2.524 40.901 38.460 -0.138 0.000 1.259 434 Y HN 0.455 nan 8.280 nan 0.000 0.468 435 V N 3.287 123.366 119.914 0.276 0.000 3.040 435 V HA 0.537 4.658 4.120 0.000 0.000 0.312 435 V C -1.587 174.683 176.094 0.293 0.000 1.115 435 V CA -1.002 61.439 62.300 0.235 0.000 0.998 435 V CB 1.883 33.730 31.823 0.040 0.000 1.042 435 V HN 0.586 nan 8.190 nan 0.000 0.433 436 F N 5.420 125.371 119.950 0.001 0.000 2.410 436 F HA 0.557 5.085 4.527 0.000 0.000 0.348 436 F C 0.621 176.275 175.800 -0.244 0.000 1.106 436 F CA 0.334 58.061 58.000 -0.455 0.000 1.163 436 F CB 1.740 40.484 39.000 -0.427 0.000 1.129 436 F HN 0.372 nan 8.300 nan 0.000 0.516 437 V N 2.471 121.869 119.914 -0.860 0.000 3.432 437 V HA 0.769 4.889 4.120 0.000 0.000 0.298 437 V C 0.468 176.110 176.094 -0.753 0.000 1.464 437 V CA 0.396 62.323 62.300 -0.621 0.000 1.046 437 V CB -0.316 31.393 31.823 -0.190 0.000 0.887 437 V HN 1.282 nan 8.190 nan 0.000 0.441 438 G N -0.794 107.188 108.800 -1.363 0.000 2.341 438 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 438 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 438 G C -2.026 172.716 174.900 -0.264 0.000 1.298 438 G CA -0.704 43.976 45.100 -0.700 0.000 0.868 438 G HN 0.100 nan 8.290 nan 0.000 0.540 439 Y N -0.369 119.983 120.300 0.087 0.000 2.487 439 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 439 Y C 0.283 176.257 175.900 0.122 0.000 1.076 439 Y CA -0.351 57.867 58.100 0.197 0.000 1.115 439 Y CB 2.431 41.015 38.460 0.206 0.000 1.235 439 Y HN 0.838 nan 8.280 nan 0.000 0.468 440 H N 0.197 119.392 119.070 0.209 0.000 2.782 440 H HA 0.636 5.192 4.556 0.000 0.000 0.347 440 H C -0.786 174.579 175.328 0.061 0.000 1.038 440 H CA -0.668 55.395 56.048 0.024 0.000 1.255 440 H CB 1.317 31.048 29.762 -0.053 0.000 1.623 440 H HN 0.837 nan 8.280 nan 0.000 0.525 441 G N 2.675 111.234 108.800 -0.401 0.000 2.416 441 G HA2 0.528 4.488 3.960 0.000 0.000 0.329 441 G HA3 0.528 4.488 3.960 0.000 0.000 0.329 441 G C -0.946 173.761 174.900 -0.321 0.000 1.173 441 G CA -0.124 44.843 45.100 -0.220 0.000 0.929 441 G HN 0.736 nan 8.290 nan 0.000 0.475 442 T N -0.180 114.284 114.554 -0.150 0.000 2.658 442 T HA 0.549 4.899 4.350 0.000 0.000 0.306 442 T C -1.329 173.359 174.700 -0.020 0.000 1.544 442 T CA -0.682 61.375 62.100 -0.071 0.000 0.991 442 T CB 0.287 69.106 68.868 -0.081 0.000 1.774 442 T HN 0.904 nan 8.240 nan 0.000 0.479 443 F N 2.188 122.125 119.950 -0.022 0.000 2.389 443 F HA 0.555 5.082 4.527 0.000 0.000 0.337 443 F C 1.709 177.482 175.800 -0.047 0.000 1.112 443 F CA -1.098 56.884 58.000 -0.029 0.000 1.192 443 F CB -0.106 38.894 39.000 -0.000 0.000 1.185 443 F HN 0.498 nan 8.300 nan 0.000 0.552 444 L N 0.306 121.628 121.223 0.166 0.000 2.011 444 L HA -0.289 4.052 4.340 0.000 0.000 0.225 444 L C 2.321 179.252 176.870 0.102 0.000 1.084 444 L CA 2.133 57.035 54.840 0.103 0.000 0.791 444 L CB -0.761 41.413 42.059 0.190 0.000 0.898 444 L HN 0.715 nan 8.230 nan 0.000 0.440 445 E N 0.037 120.407 120.200 0.284 0.000 2.038 445 E HA -0.204 4.146 4.350 0.000 0.000 0.195 445 E C 2.217 178.784 176.600 -0.054 0.000 1.000 445 E CA 1.576 58.112 56.400 0.227 0.000 0.803 445 E CB -0.466 29.500 29.700 0.443 0.000 0.750 445 E HN 0.497 nan 8.360 nan 0.000 0.448 446 A N 1.191 123.641 122.820 -0.617 0.000 1.849 446 A HA -0.231 4.089 4.320 0.000 0.000 0.217 446 A C 2.428 179.802 177.584 -0.351 0.000 1.202 446 A CA 2.759 54.366 52.037 -0.717 0.000 0.629 446 A CB -1.376 16.797 19.000 -1.379 0.000 0.834 446 A HN 0.312 nan 8.150 nan 0.000 0.447 447 A N -0.875 121.689 122.820 -0.427 0.000 1.894 447 A HA -0.389 3.931 4.320 0.000 0.000 0.220 447 A C 2.179 179.626 177.584 -0.227 0.000 1.237 447 A CA 3.024 54.742 52.037 -0.530 0.000 0.660 447 A CB -0.999 17.267 19.000 -1.222 0.000 0.835 447 A HN 0.706 nan 8.150 nan 0.000 0.461 448 Q N -0.068 119.781 119.800 0.083 0.000 2.062 448 Q HA -0.227 4.113 4.340 0.000 0.000 0.209 448 Q C 2.252 178.491 176.000 0.398 0.000 0.996 448 Q CA 2.979 59.117 55.803 0.559 0.000 0.859 448 Q CB -0.633 28.349 28.738 0.407 0.000 0.920 448 Q HN 0.647 nan 8.270 nan 0.000 0.415 449 S N -0.738 115.066 115.700 0.173 0.000 2.359 449 S HA -0.203 4.267 4.470 0.000 0.000 0.222 449 S C 1.893 176.549 174.600 0.094 0.000 1.038 449 S CA 1.728 60.001 58.200 0.122 0.000 1.051 449 S CB -0.567 62.657 63.200 0.040 0.000 0.944 449 S HN 0.508 nan 8.310 nan 0.000 0.433 450 I N 1.032 121.614 120.570 0.020 0.000 2.118 450 I HA -0.168 4.002 4.170 0.000 0.000 0.241 450 I C 2.357 178.453 176.117 -0.034 0.000 1.070 450 I CA 1.436 62.717 61.300 -0.032 0.000 1.327 450 I CB -0.581 37.379 38.000 -0.066 0.000 1.034 450 I HN 0.232 nan 8.210 nan 0.000 0.405 451 V N -0.060 119.842 119.914 -0.021 0.000 2.515 451 V HA -0.190 3.930 4.120 0.000 0.000 0.250 451 V C 0.454 176.277 176.094 -0.451 0.000 1.058 451 V CA 1.414 63.574 62.300 -0.233 0.000 1.064 451 V CB -0.564 31.105 31.823 -0.258 0.000 0.675 451 V HN 0.224 nan 8.190 nan 0.000 0.461 452 F N -0.064 119.926 119.950 0.066 0.000 2.453 452 F HA 0.697 5.224 4.527 0.000 0.000 0.358 452 F C 0.826 176.645 175.800 0.032 0.000 1.129 452 F CA 0.292 58.319 58.000 0.045 0.000 1.200 452 F CB 1.195 40.221 39.000 0.042 0.000 1.431 452 F HN 0.001 nan 8.300 nan 0.000 0.503 453 G N 0.042 108.916 108.800 0.123 0.000 2.672 453 G HA2 0.279 4.240 3.960 0.000 0.000 0.197 453 G HA3 0.279 4.240 3.960 0.000 0.000 0.197 453 G C 0.466 175.384 174.900 0.029 0.000 0.995 453 G CA 0.041 45.190 45.100 0.082 0.000 0.754 453 G HN 1.247 nan 8.290 nan 0.000 0.505 454 G N -1.131 107.670 108.800 0.002 0.000 2.888 454 G HA2 0.134 4.094 3.960 0.000 0.000 0.441 454 G HA3 0.134 4.094 3.960 0.000 0.000 0.441 454 G C 0.097 174.950 174.900 -0.078 0.000 1.461 454 G CA -0.088 44.986 45.100 -0.043 0.000 0.897 454 G HN 1.390 nan 8.290 nan 0.000 0.547 455 V N 2.504 122.329 119.914 -0.149 0.000 2.555 455 V HA 0.583 4.703 4.120 0.000 0.000 0.286 455 V C 0.340 176.372 176.094 -0.103 0.000 1.044 455 V CA 0.107 62.273 62.300 -0.223 0.000 1.026 455 V CB 1.034 32.537 31.823 -0.534 0.000 0.981 455 V HN 0.835 nan 8.190 nan 0.000 0.480 456 R N 3.703 124.157 120.500 -0.078 0.000 2.533 456 R HA 0.664 5.005 4.340 0.000 0.000 0.288 456 R C -0.466 175.646 176.300 -0.314 0.000 1.039 456 R CA -0.626 55.407 56.100 -0.112 0.000 0.909 456 R CB 1.151 31.394 30.300 -0.095 0.000 1.195 456 R HN 0.709 nan 8.270 nan 0.000 0.438 457 A N 2.925 125.395 122.820 -0.584 0.000 2.366 457 A HA 0.636 4.956 4.320 0.000 0.000 0.249 457 A C -0.257 176.969 177.584 -0.596 0.000 1.084 457 A CA -0.318 50.964 52.037 -1.257 0.000 0.794 457 A CB 0.422 18.466 19.000 -1.595 0.000 1.034 457 A HN 0.658 nan 8.150 nan 0.000 0.491 458 R N 0.866 121.067 120.500 -0.498 0.000 2.772 458 R HA 0.401 4.741 4.340 0.000 0.000 0.288 458 R C -0.834 175.349 176.300 -0.195 0.000 1.365 458 R CA -0.186 55.759 56.100 -0.258 0.000 1.023 458 R CB 1.190 31.392 30.300 -0.163 0.000 1.261 458 R HN 0.811 nan 8.270 nan 0.000 0.422 459 S N 1.974 117.576 115.700 -0.164 0.000 3.681 459 S HA -0.142 4.328 4.470 0.000 0.000 0.473 459 S C 0.183 174.726 174.600 -0.095 0.000 0.830 459 S CA 0.591 58.730 58.200 -0.102 0.000 1.355 459 S CB -0.849 62.313 63.200 -0.063 0.000 0.892 459 S HN 0.561 nan 8.310 nan 0.000 0.649 460 Q N 1.014 120.748 119.800 -0.110 0.000 2.222 460 Q HA 0.384 4.724 4.340 0.000 0.000 0.211 460 Q C 0.291 176.297 176.000 0.010 0.000 1.013 460 Q CA -0.579 55.199 55.803 -0.042 0.000 0.993 460 Q CB 0.463 29.181 28.738 -0.034 0.000 1.151 460 Q HN 0.582 nan 8.270 nan 0.000 0.544 461 D N 0.865 121.298 120.400 0.056 0.000 2.428 461 D HA 0.125 4.765 4.640 0.000 0.000 0.221 461 D C 0.827 177.163 176.300 0.061 0.000 1.123 461 D CA -0.127 53.905 54.000 0.053 0.000 0.869 461 D CB 0.212 41.053 40.800 0.068 0.000 1.032 461 D HN 0.406 nan 8.370 nan 0.000 0.506 462 L N 2.175 123.421 121.223 0.038 0.000 2.447 462 L HA -0.098 4.242 4.340 0.000 0.000 0.225 462 L C 0.752 177.644 176.870 0.036 0.000 1.148 462 L CA 0.786 55.647 54.840 0.035 0.000 0.808 462 L CB -0.140 41.928 42.059 0.015 0.000 0.928 462 L HN 0.348 nan 8.230 nan 0.000 0.448 463 D N 0.444 120.869 120.400 0.041 0.000 2.349 463 D HA 0.126 4.767 4.640 0.000 0.000 0.214 463 D C 1.021 177.357 176.300 0.059 0.000 1.063 463 D CA 0.215 54.239 54.000 0.039 0.000 0.847 463 D CB 0.552 41.373 40.800 0.035 0.000 0.933 463 D HN 0.177 nan 8.370 nan 0.000 0.513 464 A N 1.910 124.781 122.820 0.084 0.000 2.807 464 A HA 0.227 4.547 4.320 0.000 0.000 0.307 464 A C 1.551 179.209 177.584 0.123 0.000 1.532 464 A CA -0.413 51.702 52.037 0.129 0.000 1.215 464 A CB -0.961 18.135 19.000 0.159 0.000 1.127 464 A HN 0.319 nan 8.150 nan 0.000 0.543 465 I N -2.052 118.556 120.570 0.064 0.000 2.800 465 I HA -0.120 4.050 4.170 0.000 0.000 0.266 465 I C 0.496 176.479 176.117 -0.224 0.000 1.249 465 I CA 1.023 62.259 61.300 -0.107 0.000 1.458 465 I CB -0.051 37.804 38.000 -0.241 0.000 1.093 465 I HN 0.640 nan 8.210 nan 0.000 0.466 466 W N 2.914 124.265 121.300 0.086 0.000 2.862 466 W HA 0.348 5.008 4.660 0.000 0.000 0.426 466 W C 0.785 177.403 176.519 0.165 0.000 0.950 466 W CA -0.774 56.630 57.345 0.098 0.000 2.150 466 W CB -0.001 29.534 29.460 0.125 0.000 1.161 466 W HN 0.020 nan 8.180 nan 0.000 0.696 467 R N 1.232 121.925 120.500 0.323 0.000 2.491 467 R HA 0.618 4.958 4.340 0.000 0.000 0.283 467 R C 0.320 176.737 176.300 0.195 0.000 1.072 467 R CA 0.972 57.304 56.100 0.386 0.000 1.048 467 R CB 0.555 31.106 30.300 0.418 0.000 0.983 467 R HN 0.154 nan 8.270 nan 0.000 0.450 468 G N 2.182 111.021 108.800 0.064 0.000 2.325 468 G HA2 0.219 4.179 3.960 0.000 0.000 0.295 468 G HA3 0.219 4.179 3.960 0.000 0.000 0.295 468 G C -2.110 172.379 174.900 -0.684 0.000 1.274 468 G CA -0.809 43.870 45.100 -0.702 0.000 0.857 468 G HN 0.487 nan 8.290 nan 0.000 0.499 469 F N 1.717 121.109 119.950 -0.931 0.000 2.325 469 F HA 0.707 5.234 4.527 0.000 0.000 0.369 469 F C -0.783 174.866 175.800 -0.252 0.000 1.095 469 F CA -1.523 56.148 58.000 -0.549 0.000 1.082 469 F CB 0.470 39.095 39.000 -0.625 0.000 1.289 469 F HN 0.346 nan 8.300 nan 0.000 0.462 470 Y N 6.853 126.879 120.300 -0.457 0.000 2.359 470 Y HA 0.454 5.004 4.550 0.000 0.000 0.330 470 Y C 0.422 176.029 175.900 -0.487 0.000 1.143 470 Y CA -0.230 57.637 58.100 -0.387 0.000 1.318 470 Y CB 0.448 38.720 38.460 -0.313 0.000 1.234 470 Y HN 0.556 nan 8.280 nan 0.000 0.522 471 I N -0.407 120.030 120.570 -0.221 0.000 3.334 471 I HA 1.026 5.196 4.170 0.000 0.000 0.316 471 I C -1.301 174.787 176.117 -0.049 0.000 1.251 471 I CA -1.516 59.698 61.300 -0.142 0.000 0.929 471 I CB 2.119 40.050 38.000 -0.115 0.000 1.317 471 I HN 0.450 nan 8.210 nan 0.000 0.479 472 A N 0.204 123.047 122.820 0.038 0.000 2.520 472 A HA 0.716 5.036 4.320 0.000 0.000 0.298 472 A C 0.364 178.041 177.584 0.156 0.000 1.051 472 A CA -0.139 51.948 52.037 0.084 0.000 0.690 472 A CB 1.152 20.211 19.000 0.099 0.000 1.281 472 A HN 1.212 nan 8.150 nan 0.000 0.402 473 G N 0.101 108.971 108.800 0.118 0.000 2.402 473 G HA2 -0.013 3.947 3.960 0.000 0.000 0.216 473 G HA3 -0.013 3.947 3.960 0.000 0.000 0.216 473 G C 0.341 175.417 174.900 0.294 0.000 1.162 473 G CA 1.122 46.305 45.100 0.137 0.000 0.777 473 G HN 0.722 nan 8.290 nan 0.000 0.539 474 D N 0.860 121.373 120.400 0.189 0.000 2.336 474 D HA 0.189 4.829 4.640 0.000 0.000 0.249 474 D C -0.766 175.559 176.300 0.042 0.000 1.213 474 D CA -2.431 51.647 54.000 0.130 0.000 0.870 474 D CB 1.774 42.616 40.800 0.071 0.000 1.076 474 D HN 0.055 nan 8.370 nan 0.000 0.483 475 P HA -0.226 nan 4.420 nan 0.000 0.217 475 P C 1.049 178.256 177.300 -0.154 0.000 1.148 475 P CA 1.113 63.880 63.100 -0.554 0.000 0.828 475 P CB 0.227 31.322 31.700 -1.009 0.000 0.783 476 A N 0.119 122.882 122.820 -0.096 0.000 1.908 476 A HA -0.184 4.136 4.320 0.000 0.000 0.218 476 A C 2.239 179.851 177.584 0.047 0.000 1.181 476 A CA 1.776 53.782 52.037 -0.052 0.000 0.627 476 A CB -1.618 17.336 19.000 -0.076 0.000 0.818 476 A HN 0.215 nan 8.150 nan 0.000 0.445 477 L N -0.470 120.793 121.223 0.067 0.000 2.093 477 L HA 0.042 4.382 4.340 0.000 0.000 0.208 477 L C 2.562 179.579 176.870 0.246 0.000 1.085 477 L CA 2.046 56.966 54.840 0.135 0.000 0.755 477 L CB -0.922 41.212 42.059 0.126 0.000 0.904 477 L HN 0.332 nan 8.230 nan 0.000 0.435 478 A N -1.521 121.412 122.820 0.190 0.000 1.897 478 A HA -0.249 4.071 4.320 0.000 0.000 0.215 478 A C 2.281 180.007 177.584 0.237 0.000 1.181 478 A CA 1.371 53.531 52.037 0.204 0.000 0.620 478 A CB -1.174 17.904 19.000 0.130 0.000 0.821 478 A HN 0.571 nan 8.150 nan 0.000 0.443 479 Y N 1.123 121.437 120.300 0.023 0.000 2.181 479 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 479 Y C 2.346 178.230 175.900 -0.026 0.000 1.179 479 Y CA 1.540 59.632 58.100 -0.012 0.000 1.179 479 Y CB -0.607 37.823 38.460 -0.050 0.000 0.973 479 Y HN 0.266 nan 8.280 nan 0.000 0.519 480 G N -2.000 106.879 108.800 0.131 0.000 2.535 480 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 480 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 480 G C 0.819 175.481 174.900 -0.398 0.000 1.122 480 G CA 0.948 45.954 45.100 -0.156 0.000 0.769 480 G HN 0.583 nan 8.290 nan 0.000 0.549 481 Y N -0.281 119.971 120.300 -0.079 0.000 2.467 481 Y HA 0.478 5.028 4.550 0.000 0.000 0.250 481 Y C 1.993 177.819 175.900 -0.123 0.000 1.155 481 Y CA -0.370 57.670 58.100 -0.100 0.000 1.249 481 Y CB 0.482 38.858 38.460 -0.139 0.000 1.146 481 Y HN 0.148 nan 8.280 nan 0.000 0.524 482 A N 2.105 124.879 122.820 -0.076 0.000 3.046 482 A HA 0.304 4.624 4.320 0.000 0.000 0.259 482 A C 0.220 177.733 177.584 -0.120 0.000 1.843 482 A CA 0.141 52.090 52.037 -0.146 0.000 1.451 482 A CB -1.347 17.460 19.000 -0.321 0.000 1.025 482 A HN 0.561 nan 8.150 nan 0.000 0.625 483 Q N -0.647 119.147 119.800 -0.011 0.000 2.776 483 Q HA 0.239 4.579 4.340 0.000 0.000 0.289 483 Q C -1.881 174.151 176.000 0.052 0.000 0.912 483 Q CA -1.126 54.679 55.803 0.004 0.000 0.789 483 Q CB 0.462 29.172 28.738 -0.047 0.000 1.498 483 Q HN 0.223 nan 8.270 nan 0.000 0.408 484 D N 1.311 121.718 120.400 0.012 0.000 2.472 484 D HA -0.025 4.616 4.640 0.000 0.000 0.237 484 D C 0.372 176.635 176.300 -0.061 0.000 1.141 484 D CA 0.365 54.326 54.000 -0.066 0.000 0.875 484 D CB 0.954 41.702 40.800 -0.088 0.000 1.192 484 D HN 0.440 nan 8.370 nan 0.000 0.450 485 Q N 0.777 120.518 119.800 -0.099 0.000 2.356 485 Q HA 0.081 4.421 4.340 0.000 0.000 0.205 485 Q C -0.187 175.773 176.000 -0.066 0.000 0.901 485 Q CA 0.515 56.286 55.803 -0.054 0.000 0.938 485 Q CB 0.935 29.662 28.738 -0.019 0.000 1.081 485 Q HN 0.438 nan 8.270 nan 0.000 0.517 486 E N 0.545 120.687 120.200 -0.097 0.000 2.366 486 E HA 0.355 4.705 4.350 0.000 0.000 0.278 486 E C -2.551 174.002 176.600 -0.078 0.000 0.923 486 E CA -1.921 54.432 56.400 -0.077 0.000 0.761 486 E CB 2.478 32.132 29.700 -0.078 0.000 1.231 486 E HN -0.106 nan 8.360 nan 0.000 0.443 487 P HA 0.053 nan 4.420 nan 0.000 0.272 487 P C -0.366 176.904 177.300 -0.049 0.000 1.230 487 P CA -0.168 62.904 63.100 -0.046 0.000 0.788 487 P CB 0.765 32.446 31.700 -0.033 0.000 0.949 488 D N -0.120 120.255 120.400 -0.041 0.000 2.411 488 D HA 0.264 4.905 4.640 0.000 0.000 0.251 488 D C 1.398 177.682 176.300 -0.026 0.000 1.201 488 D CA -0.404 53.574 54.000 -0.036 0.000 0.996 488 D CB 0.200 40.984 40.800 -0.026 0.000 1.101 488 D HN 0.278 nan 8.370 nan 0.000 0.504 489 A N 0.409 123.217 122.820 -0.021 0.000 1.986 489 A HA -0.219 4.101 4.320 0.000 0.000 0.220 489 A C 2.174 179.751 177.584 -0.012 0.000 1.171 489 A CA 1.448 53.476 52.037 -0.016 0.000 0.640 489 A CB -0.632 18.361 19.000 -0.012 0.000 0.811 489 A HN 0.628 nan 8.150 nan 0.000 0.451 490 R N -2.099 118.395 120.500 -0.011 0.000 2.200 490 R HA 0.175 4.515 4.340 0.000 0.000 0.208 490 R C 1.321 177.615 176.300 -0.009 0.000 1.033 490 R CA 0.658 56.754 56.100 -0.008 0.000 1.000 490 R CB -0.028 30.270 30.300 -0.005 0.000 0.906 490 R HN 0.731 nan 8.270 nan 0.000 0.462 491 G N 1.596 110.388 108.800 -0.013 0.000 2.159 491 G HA2 -0.229 3.731 3.960 0.000 0.000 0.170 491 G HA3 -0.229 3.731 3.960 0.000 0.000 0.170 491 G C -0.122 174.770 174.900 -0.014 0.000 1.007 491 G CA -0.206 44.886 45.100 -0.014 0.000 0.672 491 G HN 0.353 nan 8.290 nan 0.000 0.507 492 R N 0.356 120.848 120.500 -0.013 0.000 2.410 492 R HA 0.651 4.991 4.340 0.000 0.000 0.288 492 R C -0.698 175.592 176.300 -0.018 0.000 1.051 492 R CA -0.562 55.532 56.100 -0.011 0.000 1.021 492 R CB 0.818 31.116 30.300 -0.004 0.000 1.032 492 R HN 0.087 nan 8.270 nan 0.000 0.481 493 I N 6.084 126.645 120.570 -0.016 0.000 2.502 493 I HA 0.202 4.372 4.170 0.000 0.000 0.276 493 I C 0.391 176.501 176.117 -0.011 0.000 1.057 493 I CA -0.724 60.562 61.300 -0.022 0.000 1.163 493 I CB 0.697 38.683 38.000 -0.023 0.000 1.288 493 I HN 0.769 nan 8.210 nan 0.000 0.479 494 R N 5.045 125.542 120.500 -0.005 0.000 2.577 494 R HA 0.333 4.673 4.340 0.000 0.000 0.269 494 R C -0.158 176.148 176.300 0.010 0.000 1.084 494 R CA -0.483 55.622 56.100 0.009 0.000 1.163 494 R CB 0.731 31.045 30.300 0.023 0.000 1.100 494 R HN 0.603 nan 8.270 nan 0.000 0.547 495 N N -0.768 117.938 118.700 0.011 0.000 2.326 495 N HA 0.267 5.008 4.740 0.000 0.000 0.239 495 N C 0.171 175.686 175.510 0.009 0.000 1.301 495 N CA -0.590 52.454 53.050 -0.010 0.000 0.909 495 N CB 0.542 39.020 38.487 -0.015 0.000 1.156 495 N HN 0.675 nan 8.380 nan 0.000 0.462 496 G N -1.079 107.702 108.800 -0.030 0.000 3.175 496 G HA2 0.693 4.653 3.960 0.000 0.000 0.153 496 G HA3 0.693 4.653 3.960 0.000 0.000 0.153 496 G C -1.425 173.449 174.900 -0.043 0.000 1.216 496 G CA -0.524 44.572 45.100 -0.008 0.000 0.943 496 G HN 0.843 nan 8.290 nan 0.000 0.611 497 A N -1.268 121.498 122.820 -0.090 0.000 2.556 497 A HA 0.723 5.043 4.320 0.000 0.000 0.294 497 A C -1.392 176.146 177.584 -0.076 0.000 1.091 497 A CA -0.519 51.470 52.037 -0.081 0.000 0.704 497 A CB 1.420 20.314 19.000 -0.177 0.000 1.300 497 A HN 0.565 nan 8.150 nan 0.000 0.406 498 L N 1.866 123.101 121.223 0.019 0.000 2.272 498 L HA 0.421 4.761 4.340 0.000 0.000 0.289 498 L C -1.326 175.657 176.870 0.188 0.000 1.032 498 L CA -0.779 54.126 54.840 0.108 0.000 0.810 498 L CB 1.199 43.351 42.059 0.154 0.000 1.205 498 L HN 0.548 nan 8.230 nan 0.000 0.422 499 L N 4.842 126.201 121.223 0.226 0.000 2.317 499 L HA 0.457 4.798 4.340 0.000 0.000 0.281 499 L C 0.107 177.167 176.870 0.317 0.000 1.024 499 L CA -0.294 54.689 54.840 0.239 0.000 0.810 499 L CB 1.591 43.774 42.059 0.206 0.000 1.240 499 L HN 0.439 nan 8.230 nan 0.000 0.427 500 R N 2.066 122.713 120.500 0.246 0.000 2.198 500 R HA 0.509 4.849 4.340 0.000 0.000 0.339 500 R C -0.949 175.471 176.300 0.200 0.000 1.020 500 R CA -0.604 55.599 56.100 0.172 0.000 0.864 500 R CB 1.164 31.532 30.300 0.114 0.000 1.105 500 R HN 0.314 nan 8.270 nan 0.000 0.463 501 V N 4.941 124.936 119.914 0.134 0.000 2.461 501 V HA 0.226 4.347 4.120 0.000 0.000 0.275 501 V C -0.523 175.526 176.094 -0.075 0.000 1.047 501 V CA -0.301 62.061 62.300 0.104 0.000 0.955 501 V CB 0.451 32.361 31.823 0.146 0.000 0.988 501 V HN 0.566 nan 8.190 nan 0.000 0.471 502 Y N 3.170 123.526 120.300 0.093 0.000 2.446 502 Y HA 0.697 5.247 4.550 0.000 0.000 0.345 502 Y C 0.152 176.114 175.900 0.103 0.000 0.984 502 Y CA -0.829 57.319 58.100 0.079 0.000 1.058 502 Y CB 2.266 40.699 38.460 -0.045 0.000 1.220 502 Y HN 0.551 nan 8.280 nan 0.000 0.455 503 V N -0.054 120.048 119.914 0.313 0.000 3.046 503 V HA 0.770 4.890 4.120 0.000 0.000 0.316 503 V C -3.079 173.179 176.094 0.274 0.000 1.104 503 V CA -3.514 58.957 62.300 0.286 0.000 1.006 503 V CB 2.097 34.046 31.823 0.210 0.000 1.058 503 V HN 0.472 nan 8.190 nan 0.000 0.440 504 P HA 0.305 nan 4.420 nan 0.000 0.271 504 P C 0.442 177.615 177.300 -0.212 0.000 1.216 504 P CA -0.097 62.723 63.100 -0.467 0.000 0.771 504 P CB 0.615 32.107 31.700 -0.347 0.000 0.864 505 R N 3.037 123.397 120.500 -0.234 0.000 2.127 505 R HA -0.161 4.180 4.340 0.000 0.000 0.238 505 R C 1.772 178.011 176.300 -0.103 0.000 1.134 505 R CA 2.091 58.114 56.100 -0.127 0.000 0.975 505 R CB -0.547 29.693 30.300 -0.100 0.000 0.865 505 R HN 0.549 nan 8.270 nan 0.000 0.447 506 S N -0.371 115.259 115.700 -0.116 0.000 2.571 506 S HA -0.092 4.378 4.470 0.000 0.000 0.245 506 S C 1.332 175.919 174.600 -0.023 0.000 0.976 506 S CA 1.179 59.338 58.200 -0.068 0.000 0.954 506 S CB -0.144 63.009 63.200 -0.078 0.000 0.756 506 S HN 0.460 nan 8.310 nan 0.000 0.535 507 S N -0.211 115.492 115.700 0.005 0.000 2.603 507 S HA 0.333 4.803 4.470 0.000 0.000 0.232 507 S C 1.308 176.016 174.600 0.180 0.000 1.016 507 S CA -0.356 57.903 58.200 0.098 0.000 0.976 507 S CB -0.551 62.743 63.200 0.158 0.000 0.921 507 S HN 0.449 nan 8.310 nan 0.000 0.516 508 L N 1.215 122.458 121.223 0.033 0.000 2.263 508 L HA 0.024 4.364 4.340 0.000 0.000 0.216 508 L C -0.992 175.913 176.870 0.058 0.000 1.111 508 L CA 0.952 55.781 54.840 -0.019 0.000 0.773 508 L CB -1.452 40.533 42.059 -0.123 0.000 0.906 508 L HN 0.276 nan 8.230 nan 0.000 0.439 509 P HA -0.114 nan 4.420 nan 0.000 0.225 509 P C 1.341 178.605 177.300 -0.060 0.000 1.148 509 P CA 1.352 64.438 63.100 -0.023 0.000 0.779 509 P CB -0.041 31.666 31.700 0.011 0.000 0.780 510 G N -2.380 106.459 108.800 0.064 0.000 2.986 510 G HA2 0.025 3.985 3.960 0.000 0.000 0.213 510 G HA3 0.025 3.985 3.960 0.000 0.000 0.213 510 G C -0.011 174.871 174.900 -0.030 0.000 1.156 510 G CA -0.121 45.034 45.100 0.092 0.000 0.763 510 G HN 0.112 nan 8.290 nan 0.000 0.547 511 F N 1.136 120.886 119.950 -0.333 0.000 2.445 511 F HA 0.555 5.082 4.527 0.000 0.000 0.359 511 F C -0.078 175.379 175.800 -0.570 0.000 1.101 511 F CA -0.928 56.813 58.000 -0.431 0.000 1.177 511 F CB 0.562 39.210 39.000 -0.586 0.000 1.110 511 F HN -0.021 nan 8.300 nan 0.000 0.522 512 Y N 1.770 121.989 120.300 -0.135 0.000 2.659 512 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 512 Y C -0.242 175.658 175.900 0.001 0.000 1.064 512 Y CA -1.576 56.509 58.100 -0.024 0.000 1.141 512 Y CB 1.744 40.173 38.460 -0.051 0.000 1.316 512 Y HN 0.453 nan 8.280 nan 0.000 0.509 513 R N -0.618 120.031 120.500 0.249 0.000 2.707 513 R HA 0.835 5.175 4.340 0.000 0.000 0.272 513 R C -1.498 174.887 176.300 0.141 0.000 1.011 513 R CA -0.760 55.457 56.100 0.195 0.000 0.893 513 R CB 2.226 32.675 30.300 0.248 0.000 1.233 513 R HN 0.693 nan 8.270 nan 0.000 0.464 514 T N -0.738 113.879 114.554 0.104 0.000 2.812 514 T HA 0.369 4.719 4.350 0.000 0.000 0.294 514 T C -0.154 174.583 174.700 0.061 0.000 1.159 514 T CA -0.540 61.605 62.100 0.075 0.000 1.008 514 T CB 1.990 70.897 68.868 0.064 0.000 1.289 514 T HN 0.560 nan 8.240 nan 0.000 0.514 515 S N 0.269 115.997 115.700 0.046 0.000 2.505 515 S HA 0.386 4.856 4.470 0.000 0.000 0.216 515 S C 0.716 175.332 174.600 0.028 0.000 1.018 515 S CA -0.358 57.864 58.200 0.035 0.000 0.911 515 S CB -0.173 63.045 63.200 0.029 0.000 0.818 515 S HN 0.522 nan 8.310 nan 0.000 0.497 516 L N 2.617 123.858 121.223 0.030 0.000 2.482 516 L HA 0.142 4.482 4.340 0.000 0.000 0.273 516 L C 0.910 177.787 176.870 0.011 0.000 1.228 516 L CA -0.111 54.743 54.840 0.024 0.000 0.827 516 L CB 0.092 42.174 42.059 0.037 0.000 1.099 516 L HN 0.178 nan 8.230 nan 0.000 0.494 517 T N -0.784 113.764 114.554 -0.009 0.000 2.771 517 T HA 0.219 4.569 4.350 0.000 0.000 0.291 517 T C 1.229 175.873 174.700 -0.092 0.000 0.954 517 T CA -0.943 61.133 62.100 -0.041 0.000 1.045 517 T CB 0.965 69.807 68.868 -0.043 0.000 0.917 517 T HN 0.317 nan 8.240 nan 0.000 0.484 518 L N 2.167 123.300 121.223 -0.150 0.000 2.369 518 L HA -0.151 4.190 4.340 0.000 0.000 0.220 518 L C 2.559 179.012 176.870 -0.694 0.000 1.119 518 L CA 2.014 56.627 54.840 -0.379 0.000 0.780 518 L CB -2.195 39.612 42.059 -0.420 0.000 0.906 518 L HN 0.965 nan 8.230 nan 0.000 0.442 519 A N -0.734 121.839 122.820 -0.412 0.000 1.943 519 A HA 0.316 4.636 4.320 0.000 0.000 0.213 519 A C 1.540 179.037 177.584 -0.145 0.000 1.181 519 A CA 0.529 52.346 52.037 -0.368 0.000 0.653 519 A CB -0.457 18.400 19.000 -0.239 0.000 0.833 519 A HN 0.320 nan 8.150 nan 0.000 0.451 520 A N 0.999 123.771 122.820 -0.079 0.000 2.632 520 A HA 0.253 4.573 4.320 0.000 0.000 0.229 520 A C -0.419 177.194 177.584 0.048 0.000 1.047 520 A CA 0.029 52.061 52.037 -0.009 0.000 0.754 520 A CB -0.202 18.796 19.000 -0.003 0.000 0.969 520 A HN 0.352 nan 8.150 nan 0.000 0.509 521 P HA -0.238 nan 4.420 nan 0.000 0.215 521 P C 0.756 178.107 177.300 0.085 0.000 1.163 521 P CA 2.043 65.186 63.100 0.072 0.000 0.894 521 P CB 0.010 31.737 31.700 0.046 0.000 0.791 522 E N 0.470 120.708 120.200 0.063 0.000 2.110 522 E HA -0.119 4.232 4.350 0.000 0.000 0.193 522 E C 2.330 178.982 176.600 0.087 0.000 0.988 522 E CA 1.373 57.808 56.400 0.058 0.000 0.804 522 E CB -1.281 28.442 29.700 0.039 0.000 0.745 522 E HN 0.244 nan 8.360 nan 0.000 0.458 523 A N 1.798 124.693 122.820 0.124 0.000 1.870 523 A HA -0.286 4.034 4.320 0.000 0.000 0.219 523 A C 2.458 180.209 177.584 0.279 0.000 1.224 523 A CA 2.742 54.904 52.037 0.208 0.000 0.650 523 A CB -1.422 17.712 19.000 0.225 0.000 0.836 523 A HN 0.335 nan 8.150 nan 0.000 0.454 524 A N -0.967 122.072 122.820 0.364 0.000 1.863 524 A HA -0.083 4.237 4.320 0.000 0.000 0.218 524 A C 2.614 180.190 177.584 -0.012 0.000 1.233 524 A CA 2.887 55.008 52.037 0.141 0.000 0.655 524 A CB -1.754 17.328 19.000 0.138 0.000 0.839 524 A HN 1.196 nan 8.150 nan 0.000 0.454 525 G N -1.088 107.720 108.800 0.013 0.000 2.442 525 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 525 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 525 G C 1.470 176.346 174.900 -0.040 0.000 1.141 525 G CA 1.594 46.679 45.100 -0.024 0.000 0.763 525 G HN 0.617 nan 8.290 nan 0.000 0.554 526 E N 0.066 120.260 120.200 -0.009 0.000 2.112 526 E HA -0.010 4.340 4.350 0.000 0.000 0.190 526 E C 2.589 179.153 176.600 -0.061 0.000 0.979 526 E CA 0.558 56.945 56.400 -0.021 0.000 0.814 526 E CB -0.285 29.423 29.700 0.014 0.000 0.762 526 E HN 0.184 nan 8.360 nan 0.000 0.460 527 V N 1.306 121.188 119.914 -0.053 0.000 2.358 527 V HA -0.225 3.895 4.120 0.000 0.000 0.246 527 V C 2.015 177.959 176.094 -0.250 0.000 1.047 527 V CA 2.193 64.419 62.300 -0.123 0.000 1.035 527 V CB -0.508 31.255 31.823 -0.099 0.000 0.658 527 V HN 0.325 nan 8.190 nan 0.000 0.452 528 E N -0.095 119.962 120.200 -0.237 0.000 2.153 528 E HA -0.246 4.104 4.350 0.000 0.000 0.194 528 E C 2.376 178.818 176.600 -0.264 0.000 0.988 528 E CA 1.069 57.302 56.400 -0.279 0.000 0.811 528 E CB -0.191 29.388 29.700 -0.201 0.000 0.746 528 E HN 0.486 nan 8.360 nan 0.000 0.466 529 R N 1.025 121.411 120.500 -0.190 0.000 2.075 529 R HA -0.092 4.248 4.340 0.000 0.000 0.232 529 R C 2.318 178.488 176.300 -0.217 0.000 1.126 529 R CA 0.815 56.819 56.100 -0.159 0.000 0.963 529 R CB -0.090 30.152 30.300 -0.096 0.000 0.858 529 R HN 0.137 nan 8.270 nan 0.000 0.435 530 L N 1.119 122.181 121.223 -0.267 0.000 2.056 530 L HA -0.132 4.208 4.340 0.000 0.000 0.207 530 L C 2.451 178.860 176.870 -0.769 0.000 1.078 530 L CA 1.229 55.834 54.840 -0.392 0.000 0.749 530 L CB -0.367 41.493 42.059 -0.331 0.000 0.901 530 L HN 0.372 nan 8.230 nan 0.000 0.433 531 I N -3.276 116.834 120.570 -0.766 0.000 3.059 531 I HA 0.210 4.380 4.170 0.000 0.000 0.270 531 I C 1.350 177.102 176.117 -0.609 0.000 1.238 531 I CA 0.823 61.605 61.300 -0.863 0.000 1.478 531 I CB -0.359 37.156 38.000 -0.809 0.000 1.097 531 I HN 0.312 nan 8.210 nan 0.000 0.455 532 G N 2.374 110.901 108.800 -0.455 0.000 2.132 532 G HA2 -0.258 3.702 3.960 0.000 0.000 0.228 532 G HA3 -0.258 3.702 3.960 0.000 0.000 0.228 532 G C 0.024 174.832 174.900 -0.154 0.000 1.000 532 G CA 0.426 45.382 45.100 -0.240 0.000 0.693 532 G HN 1.130 nan 8.290 nan 0.000 0.515 533 H N -4.092 114.900 119.070 -0.131 0.000 2.951 533 H HA 0.620 5.176 4.556 0.000 0.000 0.292 533 H C -3.386 171.863 175.328 -0.132 0.000 1.412 533 H CA -1.414 54.568 56.048 -0.110 0.000 1.206 533 H CB -0.201 29.505 29.762 -0.094 0.000 1.862 533 H HN 0.111 nan 8.280 nan 0.000 0.502 534 P HA 0.091 nan 4.420 nan 0.000 0.270 534 P C 0.097 177.433 177.300 0.061 0.000 1.223 534 P CA -0.301 62.807 63.100 0.013 0.000 0.785 534 P CB 0.643 32.340 31.700 -0.005 0.000 0.923 535 L N 3.305 124.457 121.223 -0.119 0.000 2.476 535 L HA 0.247 4.588 4.340 0.000 0.000 0.264 535 L C -1.443 175.361 176.870 -0.111 0.000 1.224 535 L CA -1.584 53.142 54.840 -0.190 0.000 0.821 535 L CB -0.373 41.413 42.059 -0.455 0.000 1.101 535 L HN 0.350 nan 8.230 nan 0.000 0.488 536 P HA 0.131 nan 4.420 nan 0.000 0.274 536 P C -0.665 176.610 177.300 -0.042 0.000 1.256 536 P CA -0.470 62.566 63.100 -0.106 0.000 0.795 536 P CB 0.682 32.370 31.700 -0.021 0.000 1.038 537 L N 0.826 122.004 121.223 -0.075 0.000 2.476 537 L HA 0.126 4.466 4.340 0.000 0.000 0.264 537 L C 1.847 178.709 176.870 -0.013 0.000 1.224 537 L CA -0.040 54.780 54.840 -0.033 0.000 0.821 537 L CB -0.099 41.878 42.059 -0.136 0.000 1.101 537 L HN 0.438 nan 8.230 nan 0.000 0.488 538 R N 0.735 121.237 120.500 0.003 0.000 2.588 538 R HA 0.383 4.723 4.340 0.000 0.000 0.115 538 R C 0.436 176.717 176.300 -0.032 0.000 1.578 538 R CA -0.202 55.880 56.100 -0.029 0.000 1.329 538 R CB -0.550 29.689 30.300 -0.103 0.000 1.152 538 R HN 0.409 nan 8.270 nan 0.000 0.437 539 L N 3.075 124.291 121.223 -0.013 0.000 2.888 539 L HA 0.171 4.511 4.340 0.000 0.000 0.237 539 L C -0.921 175.931 176.870 -0.029 0.000 1.288 539 L CA -0.078 54.753 54.840 -0.015 0.000 1.110 539 L CB -0.451 41.612 42.059 0.007 0.000 1.441 539 L HN 0.377 nan 8.230 nan 0.000 0.474 540 D N -1.131 119.219 120.400 -0.082 0.000 2.610 540 D HA 0.770 5.410 4.640 0.000 0.000 0.271 540 D C -0.819 175.278 176.300 -0.339 0.000 1.174 540 D CA -0.672 53.242 54.000 -0.143 0.000 0.949 540 D CB 1.641 42.445 40.800 0.006 0.000 1.430 540 D HN -0.068 nan 8.370 nan 0.000 0.467 541 A N -0.262 122.262 122.820 -0.493 0.000 2.515 541 A HA 0.688 5.008 4.320 0.000 0.000 0.298 541 A C -1.697 175.668 177.584 -0.366 0.000 1.059 541 A CA -0.717 50.954 52.037 -0.610 0.000 0.698 541 A CB 1.309 19.555 19.000 -1.257 0.000 1.289 541 A HN 0.557 nan 8.150 nan 0.000 0.404 542 I N 0.689 121.100 120.570 -0.266 0.000 2.569 542 I HA 0.727 4.898 4.170 0.000 0.000 0.296 542 I C -0.473 175.578 176.117 -0.111 0.000 1.028 542 I CA 0.047 61.274 61.300 -0.123 0.000 1.082 542 I CB 2.292 40.264 38.000 -0.047 0.000 1.264 542 I HN 0.557 nan 8.210 nan 0.000 0.429 543 T N 5.739 120.279 114.554 -0.024 0.000 2.841 543 T HA 0.868 5.218 4.350 0.000 0.000 0.285 543 T C -0.270 174.470 174.700 0.067 0.000 0.991 543 T CA -0.511 61.611 62.100 0.036 0.000 0.966 543 T CB 1.349 70.323 68.868 0.178 0.000 0.962 543 T HN 0.934 nan 8.240 nan 0.000 0.438 544 G N 3.044 111.870 108.800 0.042 0.000 2.663 544 G HA2 0.675 4.635 3.960 0.000 0.000 0.299 544 G HA3 0.675 4.635 3.960 0.000 0.000 0.299 544 G C -3.419 171.497 174.900 0.026 0.000 1.372 544 G CA -1.308 43.816 45.100 0.040 0.000 0.781 544 G HN 0.378 nan 8.290 nan 0.000 0.491 545 P HA 0.194 nan 4.420 nan 0.000 0.276 545 P C 0.730 178.030 177.300 -0.000 0.000 1.235 545 P CA -0.208 62.900 63.100 0.013 0.000 0.772 545 P CB 1.168 32.874 31.700 0.010 0.000 0.871 546 E N 3.550 123.758 120.200 0.012 0.000 2.219 546 E HA -0.217 4.133 4.350 0.000 0.000 0.198 546 E C -0.297 176.296 176.600 -0.011 0.000 0.998 546 E CA 1.180 57.588 56.400 0.013 0.000 0.818 546 E CB -0.234 29.492 29.700 0.043 0.000 0.741 546 E HN 0.600 nan 8.360 nan 0.000 0.477 547 E N -0.683 119.510 120.200 -0.011 0.000 2.398 547 E HA 0.178 4.528 4.350 0.000 0.000 0.280 547 E C -1.494 175.100 176.600 -0.011 0.000 1.122 547 E CA -0.897 55.491 56.400 -0.021 0.000 0.873 547 E CB 0.169 29.858 29.700 -0.018 0.000 1.294 547 E HN 0.071 nan 8.360 nan 0.000 0.435 548 E N 0.748 120.941 120.200 -0.013 0.000 3.025 548 E HA 0.115 4.465 4.350 0.000 0.000 0.248 548 E C 0.922 177.521 176.600 -0.002 0.000 0.938 548 E CA 1.530 57.926 56.400 -0.007 0.000 0.958 548 E CB -0.171 29.524 29.700 -0.007 0.000 0.898 548 E HN 0.903 nan 8.360 nan 0.000 0.537 549 G N 2.823 111.623 108.800 0.001 0.000 2.245 549 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 549 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 549 G C 0.727 175.630 174.900 0.005 0.000 0.985 549 G CA 0.067 45.169 45.100 0.003 0.000 0.625 549 G HN 0.830 nan 8.290 nan 0.000 0.536 550 G N -0.206 108.598 108.800 0.006 0.000 2.647 550 G HA2 0.473 4.433 3.960 0.000 0.000 0.271 550 G HA3 0.473 4.433 3.960 0.000 0.000 0.271 550 G C 0.602 175.513 174.900 0.018 0.000 1.300 550 G CA 0.033 45.140 45.100 0.011 0.000 0.997 550 G HN 0.666 nan 8.290 nan 0.000 0.533 551 R N -1.476 119.040 120.500 0.026 0.000 2.747 551 R HA 0.316 4.656 4.340 0.000 0.000 0.278 551 R C -0.135 176.189 176.300 0.039 0.000 1.153 551 R CA -0.419 55.702 56.100 0.034 0.000 1.206 551 R CB 0.225 30.550 30.300 0.042 0.000 1.161 551 R HN 0.259 nan 8.270 nan 0.000 0.589 552 L N 1.085 122.336 121.223 0.046 0.000 2.325 552 L HA 0.298 4.638 4.340 0.000 0.000 0.279 552 L C 0.249 177.150 176.870 0.052 0.000 1.054 552 L CA -0.424 54.444 54.840 0.048 0.000 0.804 552 L CB 1.273 43.366 42.059 0.057 0.000 1.200 552 L HN 0.692 nan 8.230 nan 0.000 0.436 553 E N 0.819 121.041 120.200 0.037 0.000 2.288 553 E HA 0.613 4.963 4.350 0.000 0.000 0.268 553 E C -1.357 175.227 176.600 -0.027 0.000 0.885 553 E CA -0.853 55.558 56.400 0.019 0.000 0.767 553 E CB 2.108 31.833 29.700 0.041 0.000 1.220 553 E HN 0.306 nan 8.360 nan 0.000 0.427 554 T N 2.359 116.869 114.554 -0.073 0.000 2.829 554 T HA 0.478 4.828 4.350 0.000 0.000 0.280 554 T C -0.325 174.193 174.700 -0.303 0.000 0.999 554 T CA -0.610 61.411 62.100 -0.132 0.000 0.983 554 T CB 0.563 69.398 68.868 -0.055 0.000 0.968 554 T HN 0.383 nan 8.240 nan 0.000 0.446 555 I N 4.064 124.402 120.570 -0.386 0.000 2.390 555 I HA 0.348 4.518 4.170 0.000 0.000 0.283 555 I C -0.404 175.455 176.117 -0.430 0.000 1.016 555 I CA -0.704 60.252 61.300 -0.572 0.000 1.151 555 I CB 1.062 38.657 38.000 -0.676 0.000 1.293 555 I HN 0.328 nan 8.210 nan 0.000 0.458 556 L N 5.324 126.324 121.223 -0.373 0.000 2.349 556 L HA 0.496 4.836 4.340 0.000 0.000 0.275 556 L C 1.121 177.763 176.870 -0.379 0.000 1.115 556 L CA -0.397 54.232 54.840 -0.351 0.000 0.820 556 L CB 0.764 42.716 42.059 -0.179 0.000 1.135 556 L HN 0.623 nan 8.230 nan 0.000 0.445 557 G N 0.887 109.493 108.800 -0.323 0.000 2.606 557 G HA2 0.042 4.002 3.960 0.000 0.000 0.252 557 G HA3 0.042 4.002 3.960 0.000 0.000 0.252 557 G C 0.216 174.955 174.900 -0.269 0.000 1.206 557 G CA -0.355 44.578 45.100 -0.278 0.000 0.861 557 G HN 0.847 nan 8.290 nan 0.000 0.561 558 W N 0.810 122.108 121.300 -0.003 0.000 2.335 558 W HA -0.023 4.637 4.660 0.000 0.000 0.311 558 W C -0.223 176.273 176.519 -0.037 0.000 1.213 558 W CA 1.449 58.788 57.345 -0.010 0.000 1.274 558 W CB -0.812 28.648 29.460 0.001 0.000 1.148 558 W HN 0.474 nan 8.180 nan 0.000 0.498 559 P HA -0.246 nan 4.420 nan 0.000 0.214 559 P C 1.932 179.258 177.300 0.043 0.000 1.163 559 P CA 1.599 64.749 63.100 0.085 0.000 0.883 559 P CB -0.346 31.378 31.700 0.041 0.000 0.788 560 L N -0.823 120.396 121.223 -0.008 0.000 2.042 560 L HA -0.231 4.109 4.340 0.000 0.000 0.210 560 L C 2.137 178.998 176.870 -0.015 0.000 1.076 560 L CA 2.156 56.983 54.840 -0.022 0.000 0.749 560 L CB -1.087 40.913 42.059 -0.100 0.000 0.893 560 L HN -0.037 nan 8.230 nan 0.000 0.432 561 A N -0.119 122.666 122.820 -0.059 0.000 1.892 561 A HA -0.260 4.060 4.320 0.000 0.000 0.218 561 A C 1.845 179.374 177.584 -0.091 0.000 1.188 561 A CA 1.887 53.849 52.037 -0.125 0.000 0.631 561 A CB -0.603 18.253 19.000 -0.240 0.000 0.822 561 A HN 0.617 nan 8.150 nan 0.000 0.447 562 E N -0.948 119.268 120.200 0.026 0.000 2.526 562 E HA -0.030 4.320 4.350 0.000 0.000 0.198 562 E C 0.745 177.355 176.600 0.016 0.000 1.091 562 E CA -0.017 56.395 56.400 0.019 0.000 0.880 562 E CB 0.082 29.818 29.700 0.059 0.000 0.873 562 E HN 0.280 nan 8.360 nan 0.000 0.527 563 R N 0.630 121.145 120.500 0.025 0.000 2.543 563 R HA 0.082 4.422 4.340 0.000 0.000 0.323 563 R C 0.631 176.989 176.300 0.097 0.000 1.002 563 R CA 0.200 56.338 56.100 0.063 0.000 1.106 563 R CB 0.383 30.724 30.300 0.067 0.000 1.280 563 R HN 0.157 nan 8.270 nan 0.000 0.549 564 T N -2.279 112.300 114.554 0.042 0.000 2.770 564 T HA 0.475 4.825 4.350 0.000 0.000 0.281 564 T C 0.361 175.054 174.700 -0.012 0.000 0.981 564 T CA -0.450 61.683 62.100 0.055 0.000 0.955 564 T CB 1.695 70.563 68.868 0.000 0.000 1.060 564 T HN -0.188 nan 8.240 nan 0.000 0.531 565 V N 1.151 121.023 119.914 -0.070 0.000 2.532 565 V HA 0.443 4.563 4.120 0.000 0.000 0.294 565 V C -0.632 175.423 176.094 -0.065 0.000 1.036 565 V CA -0.822 61.336 62.300 -0.237 0.000 0.876 565 V CB 1.749 33.088 31.823 -0.807 0.000 1.012 565 V HN 0.914 nan 8.190 nan 0.000 0.432 566 V N 6.522 126.417 119.914 -0.031 0.000 2.547 566 V HA 0.687 4.808 4.120 0.000 0.000 0.299 566 V C -0.135 175.970 176.094 0.019 0.000 1.040 566 V CA -0.573 61.765 62.300 0.063 0.000 0.913 566 V CB 1.763 33.609 31.823 0.039 0.000 0.992 566 V HN 0.826 nan 8.190 nan 0.000 0.449 567 I N 1.402 122.032 120.570 0.100 0.000 3.074 567 I HA 0.748 4.918 4.170 0.000 0.000 0.310 567 I C -2.989 173.111 176.117 -0.029 0.000 1.153 567 I CA -2.923 58.367 61.300 -0.017 0.000 0.993 567 I CB 2.442 40.497 38.000 0.092 0.000 1.237 567 I HN 0.330 nan 8.210 nan 0.000 0.443 568 P HA 0.069 nan 4.420 nan 0.000 0.269 568 P C -0.765 176.615 177.300 0.133 0.000 1.217 568 P CA 0.028 62.908 63.100 -0.365 0.000 0.783 568 P CB 0.665 31.519 31.700 -1.410 0.000 0.898 569 S N 0.623 116.500 115.700 0.294 0.000 2.638 569 S HA 0.588 5.058 4.470 0.000 0.000 0.298 569 S C 0.688 175.611 174.600 0.538 0.000 1.111 569 S CA -0.327 58.150 58.200 0.462 0.000 1.027 569 S CB 0.653 64.109 63.200 0.427 0.000 1.064 569 S HN 0.361 nan 8.310 nan 0.000 0.525 570 A N 3.328 126.414 122.820 0.442 0.000 2.307 570 A HA 0.405 4.726 4.320 0.000 0.000 0.218 570 A C 0.328 178.054 177.584 0.237 0.000 1.228 570 A CA -0.124 52.112 52.037 0.332 0.000 0.857 570 A CB -0.510 18.582 19.000 0.154 0.000 0.897 570 A HN 0.743 nan 8.150 nan 0.000 0.495 571 I N 2.779 123.494 120.570 0.242 0.000 2.297 571 I HA 0.230 4.400 4.170 0.000 0.000 0.291 571 I C -2.176 174.063 176.117 0.203 0.000 1.033 571 I CA -2.026 59.384 61.300 0.183 0.000 1.253 571 I CB 1.517 39.604 38.000 0.145 0.000 1.396 571 I HN 0.133 nan 8.210 nan 0.000 0.476 572 P HA 0.186 nan 4.420 nan 0.000 0.282 572 P C -0.414 177.015 177.300 0.215 0.000 1.249 572 P CA -0.283 62.926 63.100 0.181 0.000 0.806 572 P CB 1.137 32.928 31.700 0.152 0.000 0.984 573 T N -1.047 113.591 114.554 0.140 0.000 2.913 573 T HA 0.227 4.577 4.350 0.000 0.000 0.287 573 T C -0.015 174.763 174.700 0.130 0.000 1.008 573 T CA -0.689 61.459 62.100 0.080 0.000 1.067 573 T CB 0.653 69.439 68.868 -0.137 0.000 0.996 573 T HN 0.300 nan 8.240 nan 0.000 0.513 574 D N 2.271 122.776 120.400 0.174 0.000 2.280 574 D HA 0.249 4.890 4.640 0.000 0.000 0.243 574 D C -1.203 175.143 176.300 0.077 0.000 1.129 574 D CA -2.400 51.676 54.000 0.126 0.000 0.848 574 D CB 1.794 42.678 40.800 0.141 0.000 1.107 574 D HN 0.289 nan 8.370 nan 0.000 0.471 575 P HA -0.005 nan 4.420 nan 0.000 0.224 575 P C 0.658 177.981 177.300 0.039 0.000 1.157 575 P CA 0.421 63.548 63.100 0.045 0.000 0.799 575 P CB 0.577 32.305 31.700 0.048 0.000 0.809 576 R N -0.323 120.203 120.500 0.043 0.000 2.426 576 R HA 0.225 4.565 4.340 0.000 0.000 0.263 576 R C 0.596 176.917 176.300 0.035 0.000 0.961 576 R CA 0.077 56.197 56.100 0.034 0.000 1.086 576 R CB -0.395 29.923 30.300 0.031 0.000 1.186 576 R HN 0.172 nan 8.270 nan 0.000 0.537 577 N N -0.152 118.575 118.700 0.045 0.000 2.581 577 N HA 0.047 4.787 4.740 0.000 0.000 0.274 577 N C -1.206 174.339 175.510 0.058 0.000 1.629 577 N CA -0.158 52.921 53.050 0.047 0.000 0.884 577 N CB 0.953 39.472 38.487 0.053 0.000 1.423 577 N HN -0.149 nan 8.380 nan 0.000 0.507 578 V N 1.375 121.311 119.914 0.037 0.000 2.420 578 V HA 0.304 4.424 4.120 0.000 0.000 0.274 578 V C 1.448 177.555 176.094 0.021 0.000 1.003 578 V CA 1.537 63.851 62.300 0.024 0.000 1.092 578 V CB 0.239 32.064 31.823 0.004 0.000 1.002 578 V HN 0.725 nan 8.190 nan 0.000 0.473 579 G N 3.634 112.458 108.800 0.040 0.000 2.260 579 G HA2 -0.090 3.870 3.960 0.000 0.000 0.179 579 G HA3 -0.090 3.870 3.960 0.000 0.000 0.179 579 G C 0.495 175.422 174.900 0.045 0.000 1.002 579 G CA -0.233 44.881 45.100 0.023 0.000 0.677 579 G HN 1.158 nan 8.290 nan 0.000 0.486 580 G N -0.329 108.518 108.800 0.078 0.000 2.621 580 G HA2 0.480 4.440 3.960 0.000 0.000 0.271 580 G HA3 0.480 4.440 3.960 0.000 0.000 0.271 580 G C -0.819 174.120 174.900 0.065 0.000 1.236 580 G CA 0.004 45.135 45.100 0.052 0.000 0.958 580 G HN 0.127 nan 8.290 nan 0.000 0.512 581 D N -0.359 120.021 120.400 -0.034 0.000 2.177 581 D HA 0.231 4.871 4.640 0.000 0.000 0.247 581 D C 0.432 176.516 176.300 -0.360 0.000 1.063 581 D CA -0.433 53.489 54.000 -0.129 0.000 0.867 581 D CB 2.129 42.868 40.800 -0.102 0.000 1.168 581 D HN 0.222 nan 8.370 nan 0.000 0.445 582 L N 2.293 123.012 121.223 -0.839 0.000 2.678 582 L HA -0.090 4.250 4.340 0.000 0.000 0.285 582 L C -0.048 176.554 176.870 -0.446 0.000 1.233 582 L CA 0.313 54.502 54.840 -1.085 0.000 0.920 582 L CB 0.042 41.418 42.059 -1.138 0.000 1.176 582 L HN 0.253 nan 8.230 nan 0.000 0.495 583 D N 7.408 127.625 120.400 -0.305 0.000 2.339 583 D HA 0.270 4.911 4.640 0.000 0.000 0.241 583 D C -1.444 174.778 176.300 -0.130 0.000 1.183 583 D CA -1.685 52.217 54.000 -0.162 0.000 0.859 583 D CB 1.136 41.877 40.800 -0.098 0.000 1.067 583 D HN 0.473 nan 8.370 nan 0.000 0.484 584 P HA -0.296 nan 4.420 nan 0.000 0.218 584 P C 1.135 178.404 177.300 -0.050 0.000 1.150 584 P CA 1.185 64.239 63.100 -0.077 0.000 0.841 584 P CB 0.033 31.698 31.700 -0.059 0.000 0.784 585 S N -0.320 115.355 115.700 -0.043 0.000 2.515 585 S HA -0.047 4.423 4.470 0.000 0.000 0.231 585 S C 1.875 176.465 174.600 -0.016 0.000 0.987 585 S CA 1.004 59.189 58.200 -0.025 0.000 0.936 585 S CB -1.226 61.962 63.200 -0.020 0.000 0.766 585 S HN 0.323 nan 8.310 nan 0.000 0.528 586 S N 0.519 116.205 115.700 -0.023 0.000 2.593 586 S HA 0.339 4.809 4.470 0.000 0.000 0.217 586 S C 0.468 175.077 174.600 0.014 0.000 0.966 586 S CA -0.520 57.681 58.200 0.001 0.000 0.914 586 S CB -0.713 62.490 63.200 0.006 0.000 0.776 586 S HN 0.559 nan 8.310 nan 0.000 0.523 587 I N 3.087 123.656 120.570 -0.001 0.000 2.416 587 I HA 0.297 4.467 4.170 0.000 0.000 0.288 587 I C -2.456 173.673 176.117 0.020 0.000 1.051 587 I CA -2.472 58.836 61.300 0.014 0.000 1.375 587 I CB 0.959 38.956 38.000 -0.005 0.000 1.407 587 I HN -0.031 nan 8.210 nan 0.000 0.516 588 P HA 0.059 nan 4.420 nan 0.000 0.271 588 P C -0.036 177.269 177.300 0.009 0.000 1.216 588 P CA -0.174 62.937 63.100 0.019 0.000 0.771 588 P CB 0.653 32.366 31.700 0.021 0.000 0.864 589 D N 2.555 122.955 120.400 0.000 0.000 2.123 589 D HA -0.162 4.478 4.640 0.000 0.000 0.196 589 D C 1.370 177.662 176.300 -0.012 0.000 0.992 589 D CA 1.518 55.516 54.000 -0.004 0.000 0.833 589 D CB -0.015 40.781 40.800 -0.006 0.000 0.954 589 D HN 0.463 nan 8.370 nan 0.000 0.455 590 K N 0.489 120.877 120.400 -0.020 0.000 2.209 590 K HA -0.137 4.183 4.320 0.000 0.000 0.204 590 K C 2.028 178.595 176.600 -0.055 0.000 1.048 590 K CA 0.701 56.967 56.287 -0.036 0.000 0.940 590 K CB 0.030 32.506 32.500 -0.040 0.000 0.729 590 K HN 0.222 nan 8.250 nan 0.000 0.451 591 E N 0.914 121.093 120.200 -0.036 0.000 2.112 591 E HA -0.203 4.147 4.350 0.000 0.000 0.190 591 E C 2.102 178.671 176.600 -0.052 0.000 0.979 591 E CA 0.616 56.987 56.400 -0.048 0.000 0.814 591 E CB 0.195 29.910 29.700 0.025 0.000 0.762 591 E HN 0.066 nan 8.360 nan 0.000 0.460 592 Q N 0.840 120.634 119.800 -0.008 0.000 2.112 592 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 592 Q C 1.860 177.848 176.000 -0.019 0.000 0.987 592 Q CA 2.111 57.920 55.803 0.010 0.000 0.858 592 Q CB -0.568 28.179 28.738 0.015 0.000 0.905 592 Q HN 0.359 nan 8.270 nan 0.000 0.420 593 A N 0.653 123.448 122.820 -0.041 0.000 1.940 593 A HA -0.123 4.197 4.320 0.000 0.000 0.219 593 A C 1.815 179.350 177.584 -0.082 0.000 1.176 593 A CA 1.536 53.546 52.037 -0.045 0.000 0.631 593 A CB -0.956 18.019 19.000 -0.043 0.000 0.814 593 A HN 0.644 nan 8.150 nan 0.000 0.446 594 I N -3.822 116.637 120.570 -0.185 0.000 3.812 594 I HA 0.275 4.445 4.170 0.000 0.000 0.319 594 I C 0.170 176.073 176.117 -0.356 0.000 1.353 594 I CA 0.363 61.451 61.300 -0.352 0.000 1.170 594 I CB 0.318 37.861 38.000 -0.762 0.000 1.057 594 I HN 0.007 nan 8.210 nan 0.000 0.411 595 S N 1.457 117.063 115.700 -0.155 0.000 2.664 595 S HA 0.522 4.993 4.470 0.000 0.000 0.245 595 S C 0.903 175.657 174.600 0.257 0.000 1.019 595 S CA -0.334 57.836 58.200 -0.050 0.000 0.996 595 S CB 0.288 63.495 63.200 0.013 0.000 0.878 595 S HN 0.605 nan 8.310 nan 0.000 0.493 596 A N 1.638 124.561 122.820 0.172 0.000 2.386 596 A HA 0.620 4.940 4.320 0.000 0.000 0.248 596 A C 0.008 177.669 177.584 0.128 0.000 1.082 596 A CA -0.129 51.984 52.037 0.127 0.000 0.789 596 A CB 0.224 19.264 19.000 0.067 0.000 1.025 596 A HN 0.497 nan 8.150 nan 0.000 0.490 597 L N 1.571 122.790 121.223 -0.008 0.000 2.334 597 L HA 0.402 4.743 4.340 0.000 0.000 0.275 597 L C -1.998 174.726 176.870 -0.242 0.000 1.036 597 L CA -1.888 52.864 54.840 -0.147 0.000 0.807 597 L CB 1.029 42.956 42.059 -0.220 0.000 1.231 597 L HN 0.506 nan 8.230 nan 0.000 0.438 598 P HA 0.020 nan 4.420 nan 0.000 0.271 598 P C -1.054 175.937 177.300 -0.515 0.000 1.244 598 P CA -0.258 62.669 63.100 -0.288 0.000 0.793 598 P CB 0.421 32.025 31.700 -0.161 0.000 0.984 599 D N 0.585 120.809 120.400 -0.294 0.000 2.380 599 D HA 0.132 4.772 4.640 0.000 0.000 0.230 599 D C -0.714 175.507 176.300 -0.132 0.000 1.154 599 D CA -0.242 53.597 54.000 -0.268 0.000 0.859 599 D CB -0.228 40.494 40.800 -0.130 0.000 1.045 599 D HN 0.072 nan 8.370 nan 0.000 0.495 600 Y N 1.294 121.570 120.300 -0.041 0.000 2.326 600 Y HA 0.433 4.983 4.550 0.000 0.000 0.333 600 Y C 0.987 176.863 175.900 -0.040 0.000 1.240 600 Y CA -1.591 56.488 58.100 -0.034 0.000 1.365 600 Y CB 0.328 38.804 38.460 0.028 0.000 1.289 600 Y HN 0.343 nan 8.280 nan 0.000 0.548 601 A N 0.845 123.718 122.820 0.087 0.000 2.327 601 A HA 0.457 4.777 4.320 0.000 0.000 0.283 601 A C 0.638 178.302 177.584 0.133 0.000 1.127 601 A CA -0.078 51.983 52.037 0.040 0.000 0.810 601 A CB 0.113 19.068 19.000 -0.075 0.000 1.066 601 A HN 0.822 nan 8.150 nan 0.000 0.492 602 S N 0.924 116.695 115.700 0.119 0.000 2.517 602 S HA 0.132 4.602 4.470 0.000 0.000 0.214 602 S C 0.467 175.142 174.600 0.124 0.000 0.991 602 S CA -0.084 58.191 58.200 0.124 0.000 0.906 602 S CB 0.150 63.398 63.200 0.081 0.000 0.789 602 S HN 0.689 nan 8.310 nan 0.000 0.513 603 Q N 2.051 121.929 119.800 0.130 0.000 2.342 603 Q HA 0.522 4.863 4.340 0.000 0.000 0.267 603 Q C -2.698 173.409 176.000 0.178 0.000 1.038 603 Q CA -2.435 53.435 55.803 0.111 0.000 0.832 603 Q CB 1.384 30.164 28.738 0.071 0.000 1.323 603 Q HN 0.160 nan 8.270 nan 0.000 0.448 604 P HA 0.068 nan 4.420 nan 0.000 0.271 604 P C -0.096 177.304 177.300 0.167 0.000 1.238 604 P CA -0.025 63.145 63.100 0.117 0.000 0.794 604 P CB 0.639 32.330 31.700 -0.015 0.000 0.959 605 G N 0.000 108.910 108.800 0.183 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 45.183 45.100 0.138 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925