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 1aer_1_A DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAX XXXXXAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPGKPP R 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 0.000 177.257 177.584 -0.546 0.000 1.274 399 A CA 0.000 51.737 52.037 -0.501 0.000 0.836 399 A CB 0.000 18.891 19.000 -0.182 0.000 0.831 400 F N -0.082 119.833 119.950 -0.059 0.000 2.767 400 F HA 0.279 4.806 4.527 -0.000 0.000 0.323 400 F C 1.221 177.011 175.800 -0.018 0.000 1.091 400 F CA 0.047 57.992 58.000 -0.092 0.000 1.192 400 F CB 0.478 39.378 39.000 -0.166 0.000 1.056 400 F HN 0.397 nan 8.300 nan 0.000 0.571 401 L N -0.144 121.194 121.223 0.191 0.000 2.611 401 L HA 0.422 4.762 4.340 -0.000 0.000 0.229 401 L C 1.398 178.440 176.870 0.287 0.000 1.137 401 L CA 0.334 55.354 54.840 0.300 0.000 0.901 401 L CB -1.055 41.161 42.059 0.262 0.000 1.098 401 L HN 0.291 nan 8.230 nan 0.000 0.456 402 G N 2.096 110.987 108.800 0.152 0.000 2.569 402 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.259 402 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.259 402 G C -0.546 174.390 174.900 0.060 0.000 1.263 402 G CA 0.190 45.338 45.100 0.081 0.000 0.928 402 G HN 0.593 nan 8.290 nan 0.000 0.572 403 D N -1.273 119.140 120.400 0.022 0.000 2.350 403 D HA 0.650 5.290 4.640 -0.000 0.000 0.245 403 D C 0.524 176.824 176.300 0.001 0.000 1.036 403 D CA 0.165 54.173 54.000 0.015 0.000 0.848 403 D CB 1.526 42.326 40.800 0.001 0.000 1.307 403 D HN 1.925 nan 8.370 nan 0.000 0.469 404 G N 0.677 109.487 108.800 0.018 0.000 2.598 404 G HA2 0.509 4.469 3.960 -0.000 0.000 0.221 404 G HA3 0.509 4.469 3.960 -0.000 0.000 0.221 404 G C 0.492 175.412 174.900 0.033 0.000 1.019 404 G CA 0.139 45.245 45.100 0.010 0.000 0.912 404 G HN 1.543 nan 8.290 nan 0.000 0.574 405 G N 0.158 108.984 108.800 0.044 0.000 2.712 405 G HA2 0.394 4.354 3.960 -0.000 0.000 0.683 405 G HA3 0.394 4.354 3.960 -0.000 0.000 0.683 405 G C -0.412 174.537 174.900 0.080 0.000 1.320 405 G CA 0.271 45.400 45.100 0.048 0.000 0.847 405 G HN 1.577 nan 8.290 nan 0.000 0.553 406 D N -0.381 120.056 120.400 0.062 0.000 2.304 406 D HA 0.464 5.104 4.640 -0.000 0.000 0.250 406 D C 0.760 177.107 176.300 0.078 0.000 1.107 406 D CA -0.488 53.559 54.000 0.079 0.000 0.885 406 D CB 1.471 42.284 40.800 0.022 0.000 1.192 406 D HN 0.592 nan 8.370 nan 0.000 0.436 407 V N 1.709 121.719 119.914 0.159 0.000 2.732 407 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 407 V C 0.535 176.614 176.094 -0.026 0.000 1.060 407 V CA -0.307 62.066 62.300 0.120 0.000 1.038 407 V CB 0.931 32.880 31.823 0.211 0.000 1.003 407 V HN 0.887 nan 8.190 nan 0.000 0.481 408 S N 2.802 118.393 115.700 -0.183 0.000 2.537 408 S HA 0.718 5.188 4.470 -0.000 0.000 0.270 408 S C -1.253 173.145 174.600 -0.336 0.000 1.142 408 S CA -0.741 57.335 58.200 -0.206 0.000 0.870 408 S CB 1.240 64.385 63.200 -0.092 0.000 1.112 408 S HN 0.259 nan 8.310 nan 0.000 0.466 409 F N 2.471 122.475 119.950 0.090 0.000 2.405 409 F HA 0.708 5.235 4.527 -0.000 0.000 0.355 409 F C 1.048 176.885 175.800 0.061 0.000 1.121 409 F CA 0.043 58.091 58.000 0.079 0.000 1.112 409 F CB 1.739 40.786 39.000 0.078 0.000 1.126 409 F HN 0.880 nan 8.300 nan 0.000 0.481 410 S N 0.854 116.663 115.700 0.181 0.000 2.618 410 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 410 S C 0.402 175.075 174.600 0.122 0.000 1.138 410 S CA -0.630 57.645 58.200 0.127 0.000 0.844 410 S CB 1.588 64.835 63.200 0.078 0.000 1.127 410 S HN 0.452 nan 8.310 nan 0.000 0.474 411 T N 1.215 115.826 114.554 0.096 0.000 2.929 411 T HA -0.010 4.340 4.350 -0.000 0.000 0.271 411 T C 2.305 177.049 174.700 0.074 0.000 1.085 411 T CA 1.984 64.133 62.100 0.082 0.000 1.125 411 T CB -0.536 68.371 68.868 0.065 0.000 0.874 411 T HN 0.832 nan 8.240 nan 0.000 0.494 412 R N 0.860 121.402 120.500 0.071 0.000 2.275 412 R HA 0.524 4.864 4.340 -0.000 0.000 0.199 412 R C 1.141 177.487 176.300 0.076 0.000 0.989 412 R CA 0.860 56.999 56.100 0.064 0.000 1.016 412 R CB -0.762 29.569 30.300 0.052 0.000 0.918 412 R HN 0.637 nan 8.270 nan 0.000 0.473 413 G N -2.303 106.552 108.800 0.091 0.000 2.362 413 G HA2 0.080 4.040 3.960 -0.000 0.000 0.656 413 G HA3 0.080 4.040 3.960 -0.000 0.000 0.656 413 G C -0.460 174.498 174.900 0.098 0.000 1.376 413 G CA -0.382 44.784 45.100 0.109 0.000 0.971 413 G HN 0.387 nan 8.290 nan 0.000 0.636 414 T N 2.900 117.517 114.554 0.106 0.000 2.784 414 T HA 0.333 4.683 4.350 -0.000 0.000 0.291 414 T C 0.518 175.237 174.700 0.033 0.000 0.942 414 T CA 0.068 62.161 62.100 -0.012 0.000 1.161 414 T CB 0.733 69.579 68.868 -0.038 0.000 0.885 414 T HN 0.507 nan 8.240 nan 0.000 0.534 415 Q N 3.094 122.878 119.800 -0.026 0.000 2.332 415 Q HA 0.148 4.488 4.340 -0.000 0.000 0.263 415 Q C 0.865 176.910 176.000 0.074 0.000 0.979 415 Q CA -0.095 55.723 55.803 0.024 0.000 0.885 415 Q CB 0.312 29.049 28.738 -0.002 0.000 1.218 415 Q HN 0.624 nan 8.270 nan 0.000 0.405 416 N N 0.259 119.013 118.700 0.090 0.000 2.741 416 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 416 N C -1.254 174.364 175.510 0.181 0.000 1.112 416 N CA 0.791 53.903 53.050 0.104 0.000 0.750 416 N CB -0.760 37.782 38.487 0.092 0.000 1.119 416 N HN 0.671 nan 8.380 nan 0.000 0.561 417 W N 1.426 122.716 121.300 -0.017 0.000 2.587 417 W HA 0.490 5.151 4.660 0.000 0.000 0.324 417 W C -0.027 176.501 176.519 0.014 0.000 1.040 417 W CA -0.011 57.334 57.345 -0.000 0.000 1.222 417 W CB 1.439 30.895 29.460 -0.007 0.000 1.381 417 W HN 0.067 nan 8.180 nan 0.000 0.483 418 T N 0.448 114.581 114.554 -0.701 0.000 2.865 418 T HA 0.300 4.649 4.350 -0.000 0.000 0.294 418 T C 0.393 174.816 174.700 -0.462 0.000 1.119 418 T CA -0.732 61.137 62.100 -0.385 0.000 1.007 418 T CB 1.762 70.480 68.868 -0.251 0.000 1.225 418 T HN 0.139 nan 8.240 nan 0.000 0.515 419 V N 0.948 120.738 119.914 -0.207 0.000 2.490 419 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 419 V C 2.545 178.531 176.094 -0.180 0.000 1.061 419 V CA 2.067 64.284 62.300 -0.138 0.000 1.064 419 V CB -1.068 30.719 31.823 -0.060 0.000 0.670 419 V HN 0.912 nan 8.190 nan 0.000 0.461 420 E N 0.032 120.118 120.200 -0.190 0.000 2.072 420 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 420 E C 2.367 178.830 176.600 -0.228 0.000 0.985 420 E CA 0.948 57.250 56.400 -0.163 0.000 0.801 420 E CB -0.294 29.330 29.700 -0.127 0.000 0.750 420 E HN 0.441 nan 8.360 nan 0.000 0.452 421 R N 0.506 120.770 120.500 -0.392 0.000 2.235 421 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 421 R C 2.076 178.017 176.300 -0.599 0.000 1.059 421 R CA 0.411 56.201 56.100 -0.516 0.000 0.997 421 R CB -0.049 29.834 30.300 -0.696 0.000 0.884 421 R HN 0.253 nan 8.270 nan 0.000 0.462 422 L N 0.664 121.562 121.223 -0.542 0.000 2.095 422 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 422 L C 1.824 178.730 176.870 0.060 0.000 1.080 422 L CA 1.177 55.980 54.840 -0.062 0.000 0.759 422 L CB -0.191 41.929 42.059 0.103 0.000 0.914 422 L HN 0.299 nan 8.230 nan 0.000 0.439 423 L N -0.355 120.852 121.223 -0.027 0.000 2.083 423 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 423 L C 2.660 179.571 176.870 0.068 0.000 1.083 423 L CA 1.310 56.162 54.840 0.020 0.000 0.752 423 L CB -0.547 41.496 42.059 -0.026 0.000 0.899 423 L HN 0.449 nan 8.230 nan 0.000 0.433 424 Q N 0.104 119.911 119.800 0.011 0.000 1.990 424 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 424 Q C 2.387 178.421 176.000 0.057 0.000 0.980 424 Q CA 1.698 57.512 55.803 0.018 0.000 0.832 424 Q CB -0.102 28.619 28.738 -0.028 0.000 0.897 424 Q HN 0.487 nan 8.270 nan 0.000 0.427 425 A N 0.088 122.957 122.820 0.082 0.000 1.917 425 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 425 A C 1.778 179.398 177.584 0.060 0.000 1.182 425 A CA 2.103 54.209 52.037 0.116 0.000 0.633 425 A CB -1.093 18.069 19.000 0.270 0.000 0.819 425 A HN 0.667 nan 8.150 nan 0.000 0.448 426 H N -0.403 118.683 119.070 0.027 0.000 2.290 426 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 426 H C 2.258 177.600 175.328 0.024 0.000 1.087 426 H CA 2.185 58.245 56.048 0.021 0.000 1.291 426 H CB 0.032 29.848 29.762 0.091 0.000 1.369 426 H HN 0.266 nan 8.280 nan 0.000 0.492 427 R N 0.532 121.085 120.500 0.089 0.000 2.096 427 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 427 R C 2.382 178.676 176.300 -0.010 0.000 1.127 427 R CA 1.497 57.619 56.100 0.038 0.000 0.968 427 R CB -0.612 29.735 30.300 0.078 0.000 0.861 427 R HN 0.651 nan 8.270 nan 0.000 0.440 428 Q N 0.238 120.034 119.800 -0.006 0.000 2.119 428 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 428 Q C 2.263 178.248 176.000 -0.026 0.000 0.972 428 Q CA 0.990 56.792 55.803 -0.002 0.000 0.847 428 Q CB -0.136 28.611 28.738 0.015 0.000 0.903 428 Q HN 0.276 nan 8.270 nan 0.000 0.433 429 L N 0.595 121.754 121.223 -0.106 0.000 2.093 429 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 429 L C 2.211 179.068 176.870 -0.022 0.000 1.085 429 L CA 1.032 55.785 54.840 -0.145 0.000 0.755 429 L CB -0.259 41.537 42.059 -0.438 0.000 0.904 429 L HN 0.267 nan 8.230 nan 0.000 0.435 430 E N 0.085 120.233 120.200 -0.086 0.000 2.072 430 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 430 E C 2.000 178.614 176.600 0.024 0.000 0.985 430 E CA 1.085 57.469 56.400 -0.026 0.000 0.801 430 E CB 0.017 29.675 29.700 -0.069 0.000 0.750 430 E HN 0.521 nan 8.360 nan 0.000 0.452 431 E N 0.244 120.456 120.200 0.020 0.000 2.204 431 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 431 E C 1.530 178.164 176.600 0.057 0.000 0.990 431 E CA 0.475 56.895 56.400 0.033 0.000 0.821 431 E CB 0.165 29.881 29.700 0.027 0.000 0.750 431 E HN -0.042 nan 8.360 nan 0.000 0.477 432 R N -0.249 120.308 120.500 0.094 0.000 2.363 432 R HA 0.083 4.423 4.340 -0.000 0.000 0.236 432 R C 0.820 177.232 176.300 0.186 0.000 0.966 432 R CA 0.548 56.738 56.100 0.150 0.000 1.100 432 R CB 0.184 30.597 30.300 0.188 0.000 1.125 432 R HN 0.306 nan 8.270 nan 0.000 0.514 433 G N 0.382 109.244 108.800 0.103 0.000 2.148 433 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 433 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 433 G C -0.286 174.560 174.900 -0.091 0.000 0.981 433 G CA 0.052 45.152 45.100 0.001 0.000 0.670 433 G HN 0.305 nan 8.290 nan 0.000 0.528 434 Y N -1.090 119.212 120.300 0.004 0.000 2.320 434 Y HA 0.608 5.158 4.550 -0.000 0.000 0.324 434 Y C 0.585 176.555 175.900 0.117 0.000 1.190 434 Y CA -0.572 57.558 58.100 0.051 0.000 1.215 434 Y CB 1.992 40.471 38.460 0.031 0.000 1.221 434 Y HN 0.196 nan 8.280 nan 0.000 0.486 435 V N 5.150 125.208 119.914 0.239 0.000 2.540 435 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 435 V C -1.153 175.010 176.094 0.115 0.000 1.035 435 V CA -1.117 61.285 62.300 0.169 0.000 0.873 435 V CB 1.123 32.943 31.823 -0.006 0.000 0.992 435 V HN 0.582 nan 8.190 nan 0.000 0.428 436 F N 6.865 126.706 119.950 -0.182 0.000 2.504 436 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 436 F C 0.804 176.418 175.800 -0.310 0.000 1.082 436 F CA 0.595 58.218 58.000 -0.629 0.000 1.216 436 F CB 1.443 40.134 39.000 -0.515 0.000 1.108 436 F HN 0.377 nan 8.300 nan 0.000 0.554 437 V N 2.853 122.151 119.914 -1.028 0.000 3.432 437 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 437 V C 0.528 176.168 176.094 -0.757 0.000 1.464 437 V CA 0.438 62.328 62.300 -0.684 0.000 1.046 437 V CB -0.289 31.383 31.823 -0.252 0.000 0.887 437 V HN 1.221 nan 8.190 nan 0.000 0.441 438 G N -0.861 107.147 108.800 -1.321 0.000 2.324 438 G HA2 0.416 4.376 3.960 -0.000 0.000 0.293 438 G HA3 0.416 4.376 3.960 -0.000 0.000 0.293 438 G C -2.100 172.576 174.900 -0.374 0.000 1.297 438 G CA -0.699 44.004 45.100 -0.662 0.000 0.853 438 G HN 0.079 nan 8.290 nan 0.000 0.535 439 Y N -0.441 119.917 120.300 0.098 0.000 2.487 439 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 439 Y C 0.230 176.214 175.900 0.140 0.000 1.076 439 Y CA -0.395 57.822 58.100 0.195 0.000 1.115 439 Y CB 2.407 40.988 38.460 0.201 0.000 1.235 439 Y HN 0.808 nan 8.280 nan 0.000 0.468 440 H N 0.073 119.283 119.070 0.233 0.000 2.689 440 H HA 0.642 5.198 4.556 -0.000 0.000 0.346 440 H C -0.707 174.682 175.328 0.102 0.000 1.037 440 H CA -0.760 55.328 56.048 0.067 0.000 1.234 440 H CB 1.396 31.176 29.762 0.030 0.000 1.572 440 H HN 0.821 nan 8.280 nan 0.000 0.524 441 G N 2.745 111.297 108.800 -0.413 0.000 2.415 441 G HA2 0.519 4.479 3.960 -0.000 0.000 0.327 441 G HA3 0.519 4.479 3.960 -0.000 0.000 0.327 441 G C -0.975 173.749 174.900 -0.294 0.000 1.182 441 G CA -0.353 44.625 45.100 -0.202 0.000 0.924 441 G HN 0.690 nan 8.290 nan 0.000 0.470 442 T N 0.053 114.527 114.554 -0.134 0.000 2.739 442 T HA 0.590 4.940 4.350 -0.000 0.000 0.303 442 T C -0.970 173.715 174.700 -0.025 0.000 1.389 442 T CA -0.657 61.405 62.100 -0.064 0.000 1.001 442 T CB 0.707 69.518 68.868 -0.094 0.000 1.436 442 T HN 0.651 nan 8.240 nan 0.000 0.500 443 F N 1.532 121.475 119.950 -0.012 0.000 2.406 443 F HA 0.531 5.058 4.527 -0.000 0.000 0.327 443 F C 1.685 177.470 175.800 -0.024 0.000 1.153 443 F CA -1.170 56.822 58.000 -0.013 0.000 1.218 443 F CB -0.378 38.627 39.000 0.008 0.000 1.215 443 F HN 0.501 nan 8.300 nan 0.000 0.570 444 L N -0.161 121.125 121.223 0.104 0.000 2.054 444 L HA -0.277 4.063 4.340 -0.000 0.000 0.220 444 L C 2.192 179.034 176.870 -0.046 0.000 1.081 444 L CA 2.026 56.890 54.840 0.040 0.000 0.780 444 L CB -0.693 41.452 42.059 0.143 0.000 0.893 444 L HN 0.698 nan 8.230 nan 0.000 0.438 445 E N -0.241 119.972 120.200 0.022 0.000 2.208 445 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 445 E C 2.109 178.569 176.600 -0.233 0.000 0.988 445 E CA 1.052 57.448 56.400 -0.006 0.000 0.828 445 E CB -0.228 29.580 29.700 0.180 0.000 0.763 445 E HN 0.484 nan 8.360 nan 0.000 0.478 446 A N 0.726 123.115 122.820 -0.719 0.000 2.021 446 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 446 A C 2.277 179.629 177.584 -0.385 0.000 1.163 446 A CA 1.131 52.790 52.037 -0.630 0.000 0.676 446 A CB -0.463 17.916 19.000 -1.034 0.000 0.818 446 A HN 0.264 nan 8.150 nan 0.000 0.453 447 A N -0.346 122.184 122.820 -0.483 0.000 1.858 447 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 447 A C 2.164 179.414 177.584 -0.558 0.000 1.190 447 A CA 2.120 53.760 52.037 -0.662 0.000 0.617 447 A CB -0.589 17.739 19.000 -1.120 0.000 0.827 447 A HN 0.521 nan 8.150 nan 0.000 0.443 448 Q N 0.244 119.905 119.800 -0.232 0.000 2.084 448 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 448 Q C 2.278 178.477 176.000 0.332 0.000 0.978 448 Q CA 2.444 58.472 55.803 0.375 0.000 0.844 448 Q CB -0.500 28.439 28.738 0.335 0.000 0.898 448 Q HN 0.633 nan 8.270 nan 0.000 0.426 449 S N -0.772 114.992 115.700 0.106 0.000 2.356 449 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 449 S C 1.925 176.560 174.600 0.057 0.000 1.032 449 S CA 1.388 59.640 58.200 0.088 0.000 1.005 449 S CB -0.414 62.796 63.200 0.016 0.000 0.867 449 S HN 0.490 nan 8.310 nan 0.000 0.449 450 I N 1.027 121.584 120.570 -0.021 0.000 2.179 450 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 450 I C 2.444 178.522 176.117 -0.066 0.000 1.088 450 I CA 1.019 62.285 61.300 -0.057 0.000 1.357 450 I CB -0.391 37.562 38.000 -0.078 0.000 1.051 450 I HN 0.215 nan 8.210 nan 0.000 0.409 451 V N 0.162 120.024 119.914 -0.087 0.000 2.307 451 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 451 V C 0.837 176.703 176.094 -0.380 0.000 1.045 451 V CA 1.627 63.764 62.300 -0.272 0.000 1.024 451 V CB -0.476 31.130 31.823 -0.362 0.000 0.651 451 V HN 0.268 nan 8.190 nan 0.000 0.449 452 F N 0.114 120.114 119.950 0.083 0.000 2.701 452 F HA 0.664 5.191 4.527 -0.000 0.000 0.315 452 F C 0.976 176.801 175.800 0.043 0.000 1.277 452 F CA 0.411 58.453 58.000 0.070 0.000 1.180 452 F CB 0.589 39.633 39.000 0.074 0.000 1.273 452 F HN 0.062 nan 8.300 nan 0.000 0.532 453 G N -1.114 107.768 108.800 0.137 0.000 4.103 453 G HA2 0.386 4.345 3.960 -0.000 0.000 0.163 453 G HA3 0.386 4.345 3.960 -0.000 0.000 0.163 453 G C 0.357 175.276 174.900 0.032 0.000 0.840 453 G CA 0.287 45.439 45.100 0.087 0.000 0.905 453 G HN 0.840 nan 8.290 nan 0.000 0.377 454 G N -0.689 108.111 108.800 0.001 0.000 2.692 454 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 454 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 454 G C -0.225 174.618 174.900 -0.094 0.000 1.243 454 G CA -0.344 44.728 45.100 -0.046 0.000 0.782 454 G HN 1.202 nan 8.290 nan 0.000 0.625 455 V N 1.283 121.094 119.914 -0.171 0.000 2.599 455 V HA 0.592 4.712 4.120 -0.000 0.000 0.300 455 V C 1.146 177.159 176.094 -0.135 0.000 1.034 455 V CA 1.468 63.606 62.300 -0.269 0.000 1.115 455 V CB 0.311 31.782 31.823 -0.588 0.000 0.934 455 V HN 1.812 nan 8.190 nan 0.000 0.485 456 R N 3.432 123.864 120.500 -0.112 0.000 2.584 456 R HA 0.834 5.174 4.340 -0.000 0.000 0.276 456 R C -0.163 175.877 176.300 -0.433 0.000 1.046 456 R CA -0.045 55.949 56.100 -0.176 0.000 0.906 456 R CB 0.983 31.204 30.300 -0.132 0.000 1.215 456 R HN 1.355 nan 8.270 nan 0.000 0.449 465 I N -0.526 119.992 120.570 -0.087 0.000 2.226 465 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 465 I C 1.228 177.075 176.117 -0.450 0.000 1.100 465 I CA 1.680 62.782 61.300 -0.329 0.000 1.374 465 I CB 0.018 37.728 38.000 -0.482 0.000 1.057 465 I HN 0.776 nan 8.210 nan 0.000 0.413 466 W N 2.768 124.090 121.300 0.036 0.000 3.213 466 W HA 0.179 4.839 4.660 -0.000 0.000 0.430 466 W C 0.723 177.262 176.519 0.032 0.000 0.975 466 W CA -0.843 56.514 57.345 0.021 0.000 2.015 466 W CB -0.208 29.276 29.460 0.041 0.000 1.047 466 W HN 0.038 nan 8.180 nan 0.000 0.797 467 R N 0.611 121.220 120.500 0.182 0.000 2.390 467 R HA 0.800 5.140 4.340 -0.000 0.000 0.291 467 R C 0.383 176.686 176.300 0.004 0.000 1.070 467 R CA 0.059 56.299 56.100 0.234 0.000 1.014 467 R CB 0.926 31.431 30.300 0.342 0.000 1.007 467 R HN 0.078 nan 8.270 nan 0.000 0.466 468 G N 1.560 110.205 108.800 -0.259 0.000 2.315 468 G HA2 0.227 4.187 3.960 -0.000 0.000 0.294 468 G HA3 0.227 4.187 3.960 -0.000 0.000 0.294 468 G C -2.140 172.141 174.900 -1.033 0.000 1.300 468 G CA -0.921 43.555 45.100 -1.040 0.000 0.843 468 G HN 0.491 nan 8.290 nan 0.000 0.527 469 F N 0.904 120.088 119.950 -1.277 0.000 2.427 469 F HA 0.781 5.307 4.527 -0.000 0.000 0.346 469 F C -0.745 174.740 175.800 -0.525 0.000 1.120 469 F CA -1.341 56.173 58.000 -0.811 0.000 1.033 469 F CB 1.090 39.597 39.000 -0.822 0.000 1.126 469 F HN 0.410 nan 8.300 nan 0.000 0.462 470 Y N 7.052 126.981 120.300 -0.618 0.000 2.308 470 Y HA 0.551 5.101 4.550 -0.000 0.000 0.329 470 Y C 0.436 176.030 175.900 -0.509 0.000 1.111 470 Y CA -0.379 57.437 58.100 -0.474 0.000 1.179 470 Y CB 0.946 39.190 38.460 -0.360 0.000 1.201 470 Y HN 0.539 nan 8.280 nan 0.000 0.483 471 I N -0.293 120.192 120.570 -0.141 0.000 3.191 471 I HA 1.019 5.189 4.170 -0.000 0.000 0.313 471 I C -1.563 174.568 176.117 0.023 0.000 1.193 471 I CA -1.429 59.841 61.300 -0.051 0.000 0.968 471 I CB 2.395 40.369 38.000 -0.043 0.000 1.262 471 I HN 0.534 nan 8.210 nan 0.000 0.456 472 A N 1.247 124.121 122.820 0.091 0.000 2.398 472 A HA 0.685 5.005 4.320 -0.000 0.000 0.301 472 A C 0.430 178.127 177.584 0.189 0.000 1.041 472 A CA -0.083 52.031 52.037 0.129 0.000 0.711 472 A CB 1.401 20.488 19.000 0.144 0.000 1.240 472 A HN 1.110 nan 8.150 nan 0.000 0.420 473 G N 0.414 109.305 108.800 0.151 0.000 2.422 473 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.218 473 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.218 473 G C 0.333 175.405 174.900 0.287 0.000 1.140 473 G CA 0.981 46.181 45.100 0.168 0.000 0.775 473 G HN 0.702 nan 8.290 nan 0.000 0.545 474 D N 0.661 121.185 120.400 0.207 0.000 2.339 474 D HA 0.194 4.834 4.640 -0.000 0.000 0.241 474 D C -0.872 175.496 176.300 0.113 0.000 1.183 474 D CA -2.432 51.660 54.000 0.153 0.000 0.859 474 D CB 1.857 42.709 40.800 0.088 0.000 1.067 474 D HN 0.038 nan 8.370 nan 0.000 0.484 475 P HA -0.218 nan 4.420 nan 0.000 0.217 475 P C 1.015 178.252 177.300 -0.104 0.000 1.148 475 P CA 1.050 63.957 63.100 -0.323 0.000 0.834 475 P CB 0.237 31.593 31.700 -0.574 0.000 0.783 476 A N -0.405 122.382 122.820 -0.056 0.000 1.972 476 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 476 A C 2.207 179.814 177.584 0.038 0.000 1.169 476 A CA 1.353 53.367 52.037 -0.038 0.000 0.635 476 A CB -1.438 17.522 19.000 -0.066 0.000 0.810 476 A HN 0.205 nan 8.150 nan 0.000 0.446 477 L N -0.456 120.806 121.223 0.066 0.000 2.072 477 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 477 L C 2.542 179.526 176.870 0.190 0.000 1.079 477 L CA 2.069 56.975 54.840 0.109 0.000 0.752 477 L CB -0.756 41.375 42.059 0.120 0.000 0.906 477 L HN 0.282 nan 8.230 nan 0.000 0.436 478 A N -1.689 121.239 122.820 0.180 0.000 2.067 478 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 478 A C 2.222 179.909 177.584 0.172 0.000 1.158 478 A CA 1.397 53.555 52.037 0.201 0.000 0.661 478 A CB -1.079 18.016 19.000 0.158 0.000 0.801 478 A HN 0.620 nan 8.150 nan 0.000 0.452 479 Y N 0.708 121.003 120.300 -0.009 0.000 2.293 479 Y HA -0.046 4.503 4.550 -0.000 0.000 0.291 479 Y C 2.382 178.235 175.900 -0.078 0.000 1.137 479 Y CA 1.229 59.303 58.100 -0.044 0.000 1.202 479 Y CB -0.460 37.960 38.460 -0.067 0.000 0.990 479 Y HN 0.287 nan 8.280 nan 0.000 0.537 480 G N -1.739 107.065 108.800 0.007 0.000 2.509 480 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 480 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 480 G C 0.865 175.498 174.900 -0.444 0.000 1.124 480 G CA 0.809 45.769 45.100 -0.234 0.000 0.776 480 G HN 0.515 nan 8.290 nan 0.000 0.547 481 Y N 0.083 120.343 120.300 -0.067 0.000 2.462 481 Y HA 0.472 5.022 4.550 -0.000 0.000 0.261 481 Y C 2.055 177.897 175.900 -0.096 0.000 1.146 481 Y CA -0.425 57.624 58.100 -0.084 0.000 1.283 481 Y CB 0.360 38.746 38.460 -0.122 0.000 1.090 481 Y HN 0.156 nan 8.280 nan 0.000 0.526 482 A N 1.921 124.701 122.820 -0.066 0.000 3.051 482 A HA 0.389 4.708 4.320 -0.000 0.000 0.257 482 A C 0.192 177.703 177.584 -0.121 0.000 1.785 482 A CA 0.055 52.015 52.037 -0.129 0.000 1.420 482 A CB -1.289 17.541 19.000 -0.283 0.000 1.063 482 A HN 0.548 nan 8.150 nan 0.000 0.630 483 Q N -0.710 119.087 119.800 -0.005 0.000 2.943 483 Q HA 0.221 4.561 4.340 -0.000 0.000 0.305 483 Q C -2.021 174.023 176.000 0.074 0.000 0.873 483 Q CA -1.089 54.722 55.803 0.012 0.000 0.773 483 Q CB 0.419 29.131 28.738 -0.042 0.000 1.501 483 Q HN 0.235 nan 8.270 nan 0.000 0.442 484 D N 1.069 121.493 120.400 0.040 0.000 2.350 484 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 484 D C -0.120 176.149 176.300 -0.052 0.000 1.119 484 D CA 0.170 54.149 54.000 -0.036 0.000 0.886 484 D CB 1.378 42.138 40.800 -0.066 0.000 1.195 484 D HN 0.491 nan 8.370 nan 0.000 0.437 485 Q N 0.546 120.295 119.800 -0.086 0.000 2.320 485 Q HA 0.182 4.522 4.340 -0.000 0.000 0.201 485 Q C 0.304 176.264 176.000 -0.067 0.000 0.910 485 Q CA 0.295 56.065 55.803 -0.055 0.000 0.946 485 Q CB 0.655 29.382 28.738 -0.019 0.000 1.062 485 Q HN 0.661 nan 8.270 nan 0.000 0.503 486 E N 0.000 120.146 120.200 -0.089 0.000 2.392 486 E HA 0.383 4.733 4.350 -0.000 0.000 0.281 486 E C -3.048 173.504 176.600 -0.080 0.000 1.088 486 E CA -1.759 54.597 56.400 -0.074 0.000 0.850 486 E CB 0.076 29.730 29.700 -0.077 0.000 1.267 486 E HN -0.205 nan 8.360 nan 0.000 0.438 487 P HA 0.171 nan 4.420 nan 0.000 0.265 487 P C -0.473 176.790 177.300 -0.061 0.000 1.193 487 P CA 0.264 63.336 63.100 -0.047 0.000 0.765 487 P CB 0.603 32.285 31.700 -0.030 0.000 0.823 488 D N 2.640 123.007 120.400 -0.056 0.000 2.228 488 D HA 0.013 4.652 4.640 -0.000 0.000 0.259 488 D C 1.234 177.516 176.300 -0.029 0.000 1.249 488 D CA -0.017 53.949 54.000 -0.056 0.000 0.997 488 D CB -0.413 40.370 40.800 -0.027 0.000 1.151 488 D HN 0.232 nan 8.370 nan 0.000 0.536 489 A N -1.188 121.625 122.820 -0.013 0.000 2.015 489 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 489 A C 1.807 179.392 177.584 0.001 0.000 1.163 489 A CA 0.919 52.954 52.037 -0.003 0.000 0.646 489 A CB -0.372 18.633 19.000 0.009 0.000 0.806 489 A HN 0.370 nan 8.150 nan 0.000 0.448 490 R N -1.125 119.378 120.500 0.005 0.000 2.427 490 R HA 0.230 4.570 4.340 -0.000 0.000 0.262 490 R C 1.032 177.334 176.300 0.003 0.000 0.943 490 R CA 0.489 56.593 56.100 0.007 0.000 1.081 490 R CB -0.690 29.618 30.300 0.014 0.000 1.166 490 R HN 0.756 nan 8.270 nan 0.000 0.534 491 G N 1.928 110.726 108.800 -0.004 0.000 2.160 491 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.251 491 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.251 491 G C -0.037 174.860 174.900 -0.006 0.000 1.008 491 G CA 0.152 45.248 45.100 -0.007 0.000 0.724 491 G HN 0.305 nan 8.290 nan 0.000 0.514 492 R N -0.910 119.588 120.500 -0.004 0.000 2.604 492 R HA 0.776 5.116 4.340 -0.000 0.000 0.287 492 R C -0.057 176.239 176.300 -0.007 0.000 0.970 492 R CA -0.760 55.340 56.100 0.001 0.000 0.946 492 R CB 1.439 31.746 30.300 0.012 0.000 1.127 492 R HN 0.218 nan 8.270 nan 0.000 0.473 493 I N 3.635 124.202 120.570 -0.004 0.000 2.439 493 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 493 I C -0.120 176.000 176.117 0.006 0.000 1.021 493 I CA -0.564 60.731 61.300 -0.009 0.000 1.091 493 I CB 1.011 39.002 38.000 -0.015 0.000 1.242 493 I HN 0.581 nan 8.210 nan 0.000 0.439 494 R N 4.955 125.466 120.500 0.017 0.000 2.869 494 R HA 0.519 4.859 4.340 -0.000 0.000 0.263 494 R C -1.211 175.105 176.300 0.027 0.000 1.066 494 R CA -0.868 55.248 56.100 0.027 0.000 0.960 494 R CB 0.976 31.300 30.300 0.039 0.000 1.221 494 R HN 0.529 nan 8.270 nan 0.000 0.474 495 N N -0.182 118.531 118.700 0.022 0.000 2.453 495 N HA 0.165 4.905 4.740 -0.000 0.000 0.253 495 N C -0.099 175.425 175.510 0.023 0.000 1.252 495 N CA 0.093 53.141 53.050 -0.002 0.000 0.917 495 N CB 0.957 39.440 38.487 -0.007 0.000 1.117 495 N HN 0.726 nan 8.380 nan 0.000 0.442 496 G N -0.831 107.962 108.800 -0.013 0.000 3.099 496 G HA2 0.721 4.681 3.960 -0.000 0.000 0.151 496 G HA3 0.721 4.681 3.960 -0.000 0.000 0.151 496 G C -1.342 173.554 174.900 -0.007 0.000 1.265 496 G CA -0.203 44.905 45.100 0.014 0.000 0.981 496 G HN 0.886 nan 8.290 nan 0.000 0.601 497 A N -1.411 121.386 122.820 -0.038 0.000 2.566 497 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 497 A C -1.386 176.191 177.584 -0.011 0.000 1.112 497 A CA -0.535 51.507 52.037 0.008 0.000 0.707 497 A CB 1.300 20.337 19.000 0.063 0.000 1.302 497 A HN 0.549 nan 8.150 nan 0.000 0.409 498 L N 1.193 122.461 121.223 0.076 0.000 2.317 498 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 498 L C -1.213 175.783 176.870 0.210 0.000 1.024 498 L CA -0.865 54.060 54.840 0.141 0.000 0.810 498 L CB 1.545 43.707 42.059 0.171 0.000 1.240 498 L HN 0.498 nan 8.230 nan 0.000 0.427 499 L N 3.402 124.777 121.223 0.253 0.000 2.342 499 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 499 L C -0.070 176.988 176.870 0.314 0.000 1.008 499 L CA -0.503 54.476 54.840 0.233 0.000 0.818 499 L CB 1.835 44.003 42.059 0.181 0.000 1.296 499 L HN 0.481 nan 8.230 nan 0.000 0.427 500 R N 1.148 121.801 120.500 0.255 0.000 2.346 500 R HA 0.675 5.015 4.340 -0.000 0.000 0.311 500 R C -1.110 175.364 176.300 0.290 0.000 0.983 500 R CA -0.701 55.558 56.100 0.265 0.000 0.880 500 R CB 1.705 32.171 30.300 0.276 0.000 1.100 500 R HN 0.305 nan 8.270 nan 0.000 0.453 501 V N 4.367 124.372 119.914 0.152 0.000 2.435 501 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 501 V C -0.889 175.182 176.094 -0.038 0.000 1.030 501 V CA -0.741 61.628 62.300 0.116 0.000 0.881 501 V CB 1.000 32.884 31.823 0.100 0.000 0.983 501 V HN 0.582 nan 8.190 nan 0.000 0.445 502 Y N 3.120 123.469 120.300 0.081 0.000 2.485 502 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 502 Y C 0.136 176.156 175.900 0.199 0.000 0.998 502 Y CA -0.910 57.272 58.100 0.135 0.000 1.059 502 Y CB 2.271 40.810 38.460 0.132 0.000 1.234 502 Y HN 0.556 nan 8.280 nan 0.000 0.461 503 V N -0.489 119.624 119.914 0.332 0.000 3.130 503 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 503 V C -3.140 172.908 176.094 -0.077 0.000 1.158 503 V CA -3.416 59.011 62.300 0.211 0.000 1.029 503 V CB 2.256 34.183 31.823 0.173 0.000 1.057 503 V HN 0.454 nan 8.190 nan 0.000 0.436 504 P HA 0.283 nan 4.420 nan 0.000 0.268 504 P C 0.428 177.569 177.300 -0.266 0.000 1.205 504 P CA 0.023 62.777 63.100 -0.577 0.000 0.771 504 P CB 0.551 32.000 31.700 -0.419 0.000 0.858 505 R N 2.368 122.727 120.500 -0.234 0.000 2.127 505 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 505 R C 1.656 177.887 176.300 -0.115 0.000 1.134 505 R CA 2.101 58.116 56.100 -0.142 0.000 0.975 505 R CB -0.437 29.803 30.300 -0.100 0.000 0.865 505 R HN 0.561 nan 8.270 nan 0.000 0.447 506 S N -0.980 114.654 115.700 -0.111 0.000 2.547 506 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 506 S C 1.565 176.142 174.600 -0.038 0.000 0.980 506 S CA 0.966 59.125 58.200 -0.067 0.000 0.941 506 S CB 0.338 63.502 63.200 -0.059 0.000 0.763 506 S HN 0.182 nan 8.310 nan 0.000 0.532 507 S N 1.556 117.237 115.700 -0.031 0.000 2.501 507 S HA 0.296 4.766 4.470 -0.000 0.000 0.220 507 S C 1.523 176.189 174.600 0.109 0.000 0.997 507 S CA 0.028 58.260 58.200 0.052 0.000 0.919 507 S CB -0.417 62.847 63.200 0.107 0.000 0.778 507 S HN 0.442 nan 8.310 nan 0.000 0.523 508 L N 1.340 122.549 121.223 -0.023 0.000 2.197 508 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 508 L C -1.124 175.739 176.870 -0.011 0.000 1.095 508 L CA 1.079 55.861 54.840 -0.098 0.000 0.764 508 L CB -1.557 40.390 42.059 -0.186 0.000 0.897 508 L HN 0.210 nan 8.230 nan 0.000 0.436 509 P HA -0.020 nan 4.420 nan 0.000 0.245 509 P C 1.122 178.338 177.300 -0.140 0.000 1.212 509 P CA 0.861 63.919 63.100 -0.069 0.000 0.774 509 P CB 0.085 31.776 31.700 -0.014 0.000 0.999 510 G N -1.889 106.893 108.800 -0.030 0.000 3.233 510 G HA2 0.094 4.054 3.960 -0.000 0.000 0.234 510 G HA3 0.094 4.054 3.960 -0.000 0.000 0.234 510 G C -0.172 174.605 174.900 -0.205 0.000 1.137 510 G CA 0.004 45.083 45.100 -0.036 0.000 0.763 510 G HN 0.103 nan 8.290 nan 0.000 0.549 511 F N 0.656 120.292 119.950 -0.525 0.000 2.415 511 F HA 0.657 5.184 4.527 -0.000 0.000 0.348 511 F C -0.171 175.220 175.800 -0.682 0.000 1.119 511 F CA -1.080 56.614 58.000 -0.511 0.000 1.069 511 F CB 1.229 39.908 39.000 -0.534 0.000 1.124 511 F HN -0.013 nan 8.300 nan 0.000 0.472 512 Y N 1.505 121.782 120.300 -0.038 0.000 2.693 512 Y HA 0.753 5.303 4.550 -0.000 0.000 0.331 512 Y C -0.461 175.462 175.900 0.038 0.000 1.092 512 Y CA -1.429 56.690 58.100 0.031 0.000 1.131 512 Y CB 1.889 40.346 38.460 -0.004 0.000 1.318 512 Y HN 0.423 nan 8.280 nan 0.000 0.510 513 R N -0.343 120.317 120.500 0.265 0.000 2.626 513 R HA 0.760 5.099 4.340 -0.000 0.000 0.274 513 R C -1.694 174.684 176.300 0.130 0.000 1.031 513 R CA -0.782 55.429 56.100 0.184 0.000 0.898 513 R CB 2.114 32.550 30.300 0.227 0.000 1.222 513 R HN 0.641 nan 8.270 nan 0.000 0.455 514 T N -0.239 114.365 114.554 0.083 0.000 2.906 514 T HA 0.294 4.644 4.350 -0.000 0.000 0.295 514 T C 0.170 174.890 174.700 0.034 0.000 1.061 514 T CA -0.633 61.498 62.100 0.051 0.000 1.000 514 T CB 1.990 70.877 68.868 0.031 0.000 1.103 514 T HN 0.579 nan 8.240 nan 0.000 0.486 515 S N 2.090 117.804 115.700 0.024 0.000 2.558 515 S HA 0.311 4.781 4.470 -0.000 0.000 0.217 515 S C 0.640 175.240 174.600 0.000 0.000 0.975 515 S CA -0.146 58.063 58.200 0.015 0.000 0.912 515 S CB -0.305 62.904 63.200 0.015 0.000 0.776 515 S HN 0.497 nan 8.310 nan 0.000 0.526 516 L N 2.309 123.528 121.223 -0.007 0.000 2.399 516 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 516 L C 0.851 177.689 176.870 -0.053 0.000 1.114 516 L CA -0.643 54.183 54.840 -0.024 0.000 0.804 516 L CB 0.795 42.843 42.059 -0.019 0.000 1.146 516 L HN 0.113 nan 8.230 nan 0.000 0.451 517 T N -0.996 113.517 114.554 -0.069 0.000 2.909 517 T HA 0.252 4.602 4.350 -0.000 0.000 0.289 517 T C 0.739 175.329 174.700 -0.183 0.000 1.005 517 T CA -0.849 61.187 62.100 -0.106 0.000 1.084 517 T CB 1.196 70.014 68.868 -0.083 0.000 0.975 517 T HN 0.269 nan 8.240 nan 0.000 0.509 518 L N 1.778 122.816 121.223 -0.309 0.000 2.622 518 L HA 0.266 4.606 4.340 -0.000 0.000 0.233 518 L C 2.284 178.844 176.870 -0.517 0.000 1.156 518 L CA 0.811 55.289 54.840 -0.603 0.000 0.866 518 L CB -1.643 39.813 42.059 -1.006 0.000 0.980 518 L HN 1.004 nan 8.230 nan 0.000 0.448 519 A N -0.971 121.693 122.820 -0.261 0.000 2.115 519 A HA 0.449 4.769 4.320 -0.000 0.000 0.211 519 A C 1.452 178.994 177.584 -0.070 0.000 1.169 519 A CA 0.392 52.340 52.037 -0.148 0.000 0.787 519 A CB -0.220 18.718 19.000 -0.102 0.000 0.858 519 A HN 0.247 nan 8.150 nan 0.000 0.474 520 A N 1.343 124.120 122.820 -0.072 0.000 2.540 520 A HA 0.403 4.723 4.320 -0.000 0.000 0.239 520 A C -0.482 177.109 177.584 0.012 0.000 1.061 520 A CA -0.437 51.584 52.037 -0.026 0.000 0.758 520 A CB -0.014 18.969 19.000 -0.029 0.000 0.991 520 A HN 0.285 nan 8.150 nan 0.000 0.502 521 P HA -0.210 nan 4.420 nan 0.000 0.216 521 P C 0.697 178.031 177.300 0.056 0.000 1.153 521 P CA 1.670 64.796 63.100 0.042 0.000 0.858 521 P CB 0.118 31.835 31.700 0.028 0.000 0.789 522 E N -0.633 119.592 120.200 0.042 0.000 2.481 522 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 522 E C 2.094 178.735 176.600 0.068 0.000 1.047 522 E CA 0.318 56.745 56.400 0.044 0.000 0.867 522 E CB -0.266 29.450 29.700 0.026 0.000 0.858 522 E HN 0.191 nan 8.360 nan 0.000 0.513 523 A N 1.841 124.713 122.820 0.087 0.000 1.883 523 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 523 A C 2.447 180.199 177.584 0.280 0.000 1.186 523 A CA 1.826 53.941 52.037 0.131 0.000 0.624 523 A CB -0.658 18.366 19.000 0.040 0.000 0.822 523 A HN 0.326 nan 8.150 nan 0.000 0.444 524 A N -0.700 122.328 122.820 0.346 0.000 1.883 524 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 524 A C 2.417 180.033 177.584 0.055 0.000 1.186 524 A CA 2.111 54.285 52.037 0.229 0.000 0.624 524 A CB -1.373 17.695 19.000 0.114 0.000 0.822 524 A HN 0.806 nan 8.150 nan 0.000 0.444 525 G N -0.761 108.066 108.800 0.044 0.000 2.421 525 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 525 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 525 G C 1.414 176.309 174.900 -0.008 0.000 1.143 525 G CA 1.203 46.303 45.100 -0.001 0.000 0.784 525 G HN 0.618 nan 8.290 nan 0.000 0.541 526 E N 0.345 120.558 120.200 0.022 0.000 2.106 526 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 526 E C 2.444 179.031 176.600 -0.021 0.000 0.984 526 E CA 0.943 57.346 56.400 0.004 0.000 0.806 526 E CB -0.262 29.452 29.700 0.023 0.000 0.750 526 E HN 0.178 nan 8.360 nan 0.000 0.458 527 V N 1.004 120.933 119.914 0.024 0.000 2.379 527 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 527 V C 1.978 177.977 176.094 -0.159 0.000 1.044 527 V CA 2.135 64.428 62.300 -0.013 0.000 1.036 527 V CB -0.513 31.420 31.823 0.184 0.000 0.664 527 V HN 0.300 nan 8.190 nan 0.000 0.453 528 E N -0.297 119.810 120.200 -0.156 0.000 2.338 528 E HA -0.194 4.155 4.350 -0.000 0.000 0.197 528 E C 2.327 178.806 176.600 -0.202 0.000 1.007 528 E CA 0.581 56.850 56.400 -0.217 0.000 0.849 528 E CB -0.091 29.514 29.700 -0.159 0.000 0.774 528 E HN 0.444 nan 8.360 nan 0.000 0.506 529 R N 0.635 121.038 120.500 -0.162 0.000 2.075 529 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 529 R C 2.106 178.276 176.300 -0.218 0.000 1.114 529 R CA 0.654 56.668 56.100 -0.143 0.000 0.972 529 R CB 0.043 30.288 30.300 -0.092 0.000 0.869 529 R HN 0.137 nan 8.270 nan 0.000 0.437 530 L N 0.152 121.189 121.223 -0.311 0.000 2.044 530 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 530 L C 2.268 178.596 176.870 -0.903 0.000 1.075 530 L CA 0.747 55.248 54.840 -0.565 0.000 0.747 530 L CB -0.277 41.423 42.059 -0.599 0.000 0.903 530 L HN 0.140 nan 8.230 nan 0.000 0.435 531 I N 0.135 120.268 120.570 -0.729 0.000 2.493 531 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 531 I C 1.602 177.489 176.117 -0.383 0.000 1.160 531 I CA 1.213 62.155 61.300 -0.596 0.000 1.445 531 I CB -0.558 37.099 38.000 -0.572 0.000 1.086 531 I HN 0.417 nan 8.210 nan 0.000 0.433 532 G N 0.404 109.024 108.800 -0.299 0.000 2.147 532 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 532 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 532 G C 0.191 175.096 174.900 0.009 0.000 1.005 532 G CA 0.546 45.578 45.100 -0.114 0.000 0.713 532 G HN 0.837 nan 8.290 nan 0.000 0.515 533 H N -3.851 115.169 119.070 -0.083 0.000 2.935 533 H HA 0.658 5.214 4.556 -0.000 0.000 0.297 533 H C -3.365 171.909 175.328 -0.089 0.000 1.423 533 H CA -1.483 54.523 56.048 -0.071 0.000 1.161 533 H CB -0.070 29.657 29.762 -0.057 0.000 1.841 533 H HN 0.110 nan 8.280 nan 0.000 0.506 534 P HA 0.151 nan 4.420 nan 0.000 0.272 534 P C -0.074 177.280 177.300 0.090 0.000 1.223 534 P CA -0.441 62.690 63.100 0.051 0.000 0.784 534 P CB 0.683 32.393 31.700 0.016 0.000 0.923 535 L N 3.612 124.776 121.223 -0.099 0.000 2.476 535 L HA 0.243 4.583 4.340 -0.000 0.000 0.264 535 L C -1.352 175.459 176.870 -0.098 0.000 1.224 535 L CA -1.408 53.326 54.840 -0.177 0.000 0.821 535 L CB -0.424 41.374 42.059 -0.435 0.000 1.101 535 L HN 0.377 nan 8.230 nan 0.000 0.488 536 P HA 0.142 nan 4.420 nan 0.000 0.274 536 P C -0.812 176.487 177.300 -0.001 0.000 1.256 536 P CA -0.565 62.475 63.100 -0.099 0.000 0.795 536 P CB 0.644 32.325 31.700 -0.032 0.000 1.038 537 L N 0.974 122.174 121.223 -0.038 0.000 2.485 537 L HA 0.088 4.428 4.340 -0.000 0.000 0.275 537 L C 1.980 178.880 176.870 0.051 0.000 1.207 537 L CA 0.245 55.090 54.840 0.008 0.000 0.855 537 L CB -0.113 41.895 42.059 -0.086 0.000 1.114 537 L HN 0.472 nan 8.230 nan 0.000 0.485 538 R N 2.360 122.922 120.500 0.104 0.000 1.756 538 R HA 0.389 4.729 4.340 -0.000 0.000 0.130 538 R C 0.133 176.441 176.300 0.015 0.000 2.102 538 R CA -0.495 55.628 56.100 0.039 0.000 1.775 538 R CB -0.037 30.243 30.300 -0.034 0.000 1.379 538 R HN 0.429 nan 8.270 nan 0.000 0.484 539 L N 2.696 123.935 121.223 0.026 0.000 2.990 539 L HA 0.270 4.610 4.340 -0.000 0.000 0.231 539 L C -1.040 175.821 176.870 -0.015 0.000 1.341 539 L CA -0.161 54.679 54.840 0.000 0.000 1.208 539 L CB -0.262 41.807 42.059 0.017 0.000 1.571 539 L HN 0.370 nan 8.230 nan 0.000 0.453 540 D N 0.416 120.771 120.400 -0.075 0.000 2.610 540 D HA 0.767 5.407 4.640 -0.000 0.000 0.271 540 D C -0.827 175.254 176.300 -0.365 0.000 1.174 540 D CA -0.507 53.412 54.000 -0.135 0.000 0.949 540 D CB 2.635 43.442 40.800 0.011 0.000 1.430 540 D HN 0.086 nan 8.370 nan 0.000 0.467 541 A N 0.413 122.933 122.820 -0.502 0.000 2.549 541 A HA 0.640 4.960 4.320 -0.000 0.000 0.297 541 A C -1.673 175.695 177.584 -0.361 0.000 1.061 541 A CA -0.622 51.024 52.037 -0.652 0.000 0.690 541 A CB 1.650 19.776 19.000 -1.457 0.000 1.287 541 A HN 0.411 nan 8.150 nan 0.000 0.402 542 I N 1.429 121.849 120.570 -0.250 0.000 2.498 542 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 542 I C -0.459 175.585 176.117 -0.122 0.000 1.032 542 I CA -0.057 61.181 61.300 -0.103 0.000 1.073 542 I CB 2.085 40.085 38.000 0.000 0.000 1.251 542 I HN 0.649 nan 8.210 nan 0.000 0.426 543 T N 4.687 119.208 114.554 -0.055 0.000 2.792 543 T HA 0.786 5.136 4.350 -0.000 0.000 0.280 543 T C 0.107 174.833 174.700 0.043 0.000 0.990 543 T CA -0.561 61.544 62.100 0.008 0.000 0.960 543 T CB 1.955 70.896 68.868 0.122 0.000 0.939 543 T HN 0.909 nan 8.240 nan 0.000 0.439 544 G N 3.193 112.007 108.800 0.023 0.000 2.649 544 G HA2 0.654 4.613 3.960 -0.000 0.000 0.290 544 G HA3 0.654 4.613 3.960 -0.000 0.000 0.290 544 G C -3.369 171.537 174.900 0.009 0.000 1.426 544 G CA -1.346 43.762 45.100 0.013 0.000 0.794 544 G HN 0.376 nan 8.290 nan 0.000 0.483 545 P HA 0.176 nan 4.420 nan 0.000 0.268 545 P C 0.002 177.294 177.300 -0.014 0.000 1.205 545 P CA -0.077 63.022 63.100 -0.000 0.000 0.771 545 P CB 0.516 32.212 31.700 -0.006 0.000 0.858 546 E N 1.044 121.243 120.200 -0.002 0.000 2.383 546 E HA 0.185 4.534 4.350 -0.000 0.000 0.264 546 E C 1.386 177.970 176.600 -0.027 0.000 1.050 546 E CA -0.351 56.042 56.400 -0.010 0.000 0.896 546 E CB 0.288 29.995 29.700 0.012 0.000 0.982 546 E HN 0.405 nan 8.360 nan 0.000 0.424 547 E N 2.468 122.641 120.200 -0.045 0.000 2.147 547 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 547 E C 0.963 177.544 176.600 -0.031 0.000 1.005 547 E CA 2.267 58.638 56.400 -0.048 0.000 0.810 547 E CB -0.739 28.926 29.700 -0.059 0.000 0.736 547 E HN 0.847 nan 8.360 nan 0.000 0.460 548 E N -2.041 118.146 120.200 -0.022 0.000 2.302 548 E HA 0.555 4.905 4.350 -0.000 0.000 0.263 548 E C 0.601 177.194 176.600 -0.011 0.000 0.897 548 E CA 0.138 56.528 56.400 -0.016 0.000 0.809 548 E CB 0.490 30.180 29.700 -0.017 0.000 1.270 548 E HN 1.270 nan 8.360 nan 0.000 0.410 549 G N 0.067 108.861 108.800 -0.009 0.000 2.624 549 G HA2 0.302 4.262 3.960 -0.000 0.000 0.190 549 G HA3 0.302 4.262 3.960 -0.000 0.000 0.190 549 G C 1.501 176.400 174.900 -0.001 0.000 1.008 549 G CA 1.306 46.403 45.100 -0.006 0.000 0.731 549 G HN 2.185 nan 8.290 nan 0.000 0.478 550 G N -0.121 108.679 108.800 -0.000 0.000 2.234 550 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 550 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 550 G C 0.545 175.453 174.900 0.013 0.000 0.987 550 G CA 1.214 46.317 45.100 0.004 0.000 0.625 550 G HN 0.874 nan 8.290 nan 0.000 0.532 551 R N -0.167 120.344 120.500 0.019 0.000 2.679 551 R HA 0.581 4.921 4.340 -0.000 0.000 0.269 551 R C 0.544 176.867 176.300 0.038 0.000 1.076 551 R CA -0.282 55.837 56.100 0.031 0.000 1.160 551 R CB 0.389 30.711 30.300 0.038 0.000 1.054 551 R HN 0.272 nan 8.270 nan 0.000 0.507 552 L N 2.304 123.558 121.223 0.051 0.000 2.289 552 L HA 0.299 4.639 4.340 -0.000 0.000 0.285 552 L C 0.257 177.170 176.870 0.071 0.000 1.049 552 L CA -0.301 54.575 54.840 0.059 0.000 0.804 552 L CB 1.148 43.251 42.059 0.074 0.000 1.195 552 L HN 0.674 nan 8.230 nan 0.000 0.428 553 E N 1.533 121.771 120.200 0.062 0.000 2.256 553 E HA 0.629 4.979 4.350 -0.000 0.000 0.267 553 E C -1.295 175.329 176.600 0.040 0.000 0.892 553 E CA -0.851 55.593 56.400 0.074 0.000 0.775 553 E CB 2.105 31.866 29.700 0.101 0.000 1.207 553 E HN 0.336 nan 8.360 nan 0.000 0.420 554 T N 2.606 117.164 114.554 0.005 0.000 2.829 554 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 554 T C -0.196 174.352 174.700 -0.254 0.000 0.999 554 T CA -0.580 61.461 62.100 -0.099 0.000 0.983 554 T CB 0.577 69.406 68.868 -0.065 0.000 0.968 554 T HN 0.377 nan 8.240 nan 0.000 0.446 555 I N 3.525 123.875 120.570 -0.367 0.000 2.406 555 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 555 I C -0.551 175.291 176.117 -0.459 0.000 0.999 555 I CA -0.870 60.078 61.300 -0.586 0.000 1.124 555 I CB 1.485 39.123 38.000 -0.603 0.000 1.289 555 I HN 0.325 nan 8.210 nan 0.000 0.441 556 L N 5.238 126.189 121.223 -0.452 0.000 2.309 556 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 556 L C 0.895 177.512 176.870 -0.422 0.000 1.036 556 L CA -0.612 53.982 54.840 -0.409 0.000 0.806 556 L CB 1.458 43.356 42.059 -0.268 0.000 1.220 556 L HN 0.664 nan 8.230 nan 0.000 0.429 557 G N 0.882 109.489 108.800 -0.321 0.000 2.594 557 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.243 557 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.243 557 G C 0.271 175.050 174.900 -0.202 0.000 1.229 557 G CA -0.248 44.706 45.100 -0.244 0.000 0.843 557 G HN 0.851 nan 8.290 nan 0.000 0.578 558 W N 1.010 122.284 121.300 -0.043 0.000 2.338 558 W HA -0.028 4.632 4.660 -0.000 0.000 0.304 558 W C -0.208 176.275 176.519 -0.060 0.000 1.212 558 W CA 1.168 58.484 57.345 -0.048 0.000 1.264 558 W CB -0.731 28.709 29.460 -0.034 0.000 1.142 558 W HN 0.484 nan 8.180 nan 0.000 0.512 559 P HA -0.216 nan 4.420 nan 0.000 0.216 559 P C 1.822 179.155 177.300 0.056 0.000 1.150 559 P CA 1.511 64.667 63.100 0.093 0.000 0.837 559 P CB -0.227 31.503 31.700 0.050 0.000 0.786 560 L N -1.070 120.164 121.223 0.018 0.000 2.068 560 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 560 L C 2.167 179.031 176.870 -0.010 0.000 1.076 560 L CA 1.583 56.417 54.840 -0.010 0.000 0.753 560 L CB -0.863 41.147 42.059 -0.082 0.000 0.910 560 L HN -0.060 nan 8.230 nan 0.000 0.439 561 A N -0.166 122.629 122.820 -0.042 0.000 1.978 561 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 561 A C 1.881 179.420 177.584 -0.075 0.000 1.170 561 A CA 1.770 53.747 52.037 -0.099 0.000 0.636 561 A CB -0.498 18.360 19.000 -0.237 0.000 0.810 561 A HN 0.608 nan 8.150 nan 0.000 0.448 562 E N -1.038 119.181 120.200 0.032 0.000 2.511 562 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 562 E C 1.130 177.732 176.600 0.004 0.000 1.066 562 E CA 0.222 56.628 56.400 0.010 0.000 0.871 562 E CB 0.030 29.755 29.700 0.041 0.000 0.863 562 E HN 0.501 nan 8.360 nan 0.000 0.520 563 R N 0.913 121.426 120.500 0.020 0.000 2.577 563 R HA 0.074 4.414 4.340 -0.000 0.000 0.344 563 R C 0.303 176.655 176.300 0.087 0.000 1.037 563 R CA -0.015 56.117 56.100 0.054 0.000 1.102 563 R CB 0.739 31.079 30.300 0.067 0.000 1.313 563 R HN 0.080 nan 8.270 nan 0.000 0.561 564 T N -2.542 112.031 114.554 0.032 0.000 2.824 564 T HA 0.466 4.815 4.350 -0.000 0.000 0.277 564 T C 0.301 174.947 174.700 -0.091 0.000 0.975 564 T CA -0.569 61.564 62.100 0.054 0.000 0.966 564 T CB 1.886 70.765 68.868 0.018 0.000 1.054 564 T HN -0.230 nan 8.240 nan 0.000 0.533 565 V N 0.997 120.812 119.914 -0.165 0.000 2.540 565 V HA 0.569 4.688 4.120 -0.000 0.000 0.302 565 V C -0.567 175.421 176.094 -0.176 0.000 1.035 565 V CA -0.764 61.239 62.300 -0.494 0.000 0.873 565 V CB 1.801 32.999 31.823 -1.041 0.000 0.992 565 V HN 0.866 nan 8.190 nan 0.000 0.428 566 V N 6.376 126.188 119.914 -0.169 0.000 2.487 566 V HA 0.615 4.734 4.120 -0.000 0.000 0.298 566 V C -0.251 175.802 176.094 -0.068 0.000 1.028 566 V CA -0.480 61.810 62.300 -0.016 0.000 0.860 566 V CB 1.692 33.505 31.823 -0.017 0.000 0.991 566 V HN 0.815 nan 8.190 nan 0.000 0.427 567 I N 2.653 123.228 120.570 0.009 0.000 3.002 567 I HA 0.803 4.973 4.170 -0.000 0.000 0.310 567 I C -2.889 173.136 176.117 -0.153 0.000 1.087 567 I CA -2.951 58.272 61.300 -0.128 0.000 1.017 567 I CB 2.647 40.602 38.000 -0.073 0.000 1.226 567 I HN 0.335 nan 8.210 nan 0.000 0.443 568 P HA 0.160 nan 4.420 nan 0.000 0.274 568 P C -0.725 176.455 177.300 -0.201 0.000 1.246 568 P CA -0.198 62.669 63.100 -0.387 0.000 0.795 568 P CB 0.861 32.063 31.700 -0.829 0.000 1.006 569 S N -0.005 115.747 115.700 0.086 0.000 2.687 569 S HA 0.570 5.040 4.470 -0.000 0.000 0.283 569 S C 0.809 175.638 174.600 0.382 0.000 1.170 569 S CA -0.193 58.186 58.200 0.299 0.000 1.008 569 S CB 0.357 63.777 63.200 0.368 0.000 1.026 569 S HN 0.383 nan 8.310 nan 0.000 0.541 570 A N 2.530 125.598 122.820 0.414 0.000 2.348 570 A HA 0.421 4.741 4.320 -0.000 0.000 0.224 570 A C 0.417 178.142 177.584 0.234 0.000 1.227 570 A CA -0.185 52.070 52.037 0.364 0.000 0.885 570 A CB -0.308 18.850 19.000 0.263 0.000 0.933 570 A HN 0.735 nan 8.150 nan 0.000 0.506 571 I N 3.143 123.843 120.570 0.216 0.000 2.379 571 I HA 0.188 4.357 4.170 -0.000 0.000 0.290 571 I C -2.042 174.188 176.117 0.187 0.000 1.063 571 I CA -1.700 59.696 61.300 0.159 0.000 1.351 571 I CB 1.229 39.293 38.000 0.107 0.000 1.410 571 I HN 0.178 nan 8.210 nan 0.000 0.505 572 P HA 0.222 nan 4.420 nan 0.000 0.282 572 P C -0.651 176.784 177.300 0.225 0.000 1.259 572 P CA -0.361 62.846 63.100 0.177 0.000 0.826 572 P CB 1.324 33.109 31.700 0.142 0.000 1.064 573 T N -1.863 112.784 114.554 0.155 0.000 2.907 573 T HA 0.290 4.640 4.350 -0.000 0.000 0.284 573 T C -0.246 174.532 174.700 0.131 0.000 1.004 573 T CA -0.679 61.488 62.100 0.111 0.000 1.063 573 T CB 0.793 69.576 68.868 -0.142 0.000 0.992 573 T HN 0.246 nan 8.240 nan 0.000 0.483 574 D N 2.922 123.425 120.400 0.171 0.000 2.313 574 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 574 D C -1.249 175.097 176.300 0.077 0.000 1.142 574 D CA -2.533 51.538 54.000 0.119 0.000 0.847 574 D CB 1.586 42.463 40.800 0.129 0.000 1.082 574 D HN 0.282 nan 8.370 nan 0.000 0.480 575 P HA 0.036 nan 4.420 nan 0.000 0.241 575 P C 0.668 177.992 177.300 0.039 0.000 1.191 575 P CA 0.254 63.381 63.100 0.046 0.000 0.771 575 P CB 0.524 32.252 31.700 0.046 0.000 0.929 576 R N -0.458 120.067 120.500 0.042 0.000 2.362 576 R HA 0.219 4.558 4.340 -0.000 0.000 0.227 576 R C 0.884 177.205 176.300 0.034 0.000 0.905 576 R CA 0.077 56.197 56.100 0.033 0.000 1.067 576 R CB -0.071 30.248 30.300 0.031 0.000 1.078 576 R HN 0.113 nan 8.270 nan 0.000 0.516 577 N N 0.188 118.914 118.700 0.044 0.000 2.639 577 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 577 N C -1.248 174.294 175.510 0.054 0.000 1.689 577 N CA -0.110 52.968 53.050 0.046 0.000 0.813 577 N CB 0.964 39.483 38.487 0.054 0.000 1.353 577 N HN -0.158 nan 8.380 nan 0.000 0.510 578 V N 1.298 121.232 119.914 0.034 0.000 2.450 578 V HA 0.265 4.385 4.120 -0.000 0.000 0.281 578 V C 1.501 177.603 176.094 0.014 0.000 1.019 578 V CA 1.493 63.805 62.300 0.020 0.000 1.062 578 V CB 0.479 32.307 31.823 0.009 0.000 0.979 578 V HN 0.770 nan 8.190 nan 0.000 0.477 579 G N 3.819 112.628 108.800 0.014 0.000 2.195 579 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.224 579 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.224 579 G C 0.578 175.503 174.900 0.042 0.000 0.990 579 G CA -0.130 44.973 45.100 0.005 0.000 0.639 579 G HN 1.254 nan 8.290 nan 0.000 0.514 580 G N -0.313 108.536 108.800 0.082 0.000 2.684 580 G HA2 0.450 4.410 3.960 -0.000 0.000 0.255 580 G HA3 0.450 4.410 3.960 -0.000 0.000 0.255 580 G C -0.312 174.663 174.900 0.125 0.000 1.219 580 G CA 0.264 45.413 45.100 0.082 0.000 0.901 580 G HN 0.206 nan 8.290 nan 0.000 0.548 581 D N -0.937 119.475 120.400 0.019 0.000 2.312 581 D HA 0.240 4.880 4.640 -0.000 0.000 0.248 581 D C 0.194 176.315 176.300 -0.299 0.000 1.086 581 D CA -0.450 53.503 54.000 -0.078 0.000 0.948 581 D CB 1.801 42.551 40.800 -0.084 0.000 1.162 581 D HN 0.140 nan 8.370 nan 0.000 0.446 582 L N 1.996 122.877 121.223 -0.569 0.000 2.369 582 L HA 0.108 4.448 4.340 -0.000 0.000 0.279 582 L C -0.037 176.604 176.870 -0.382 0.000 1.108 582 L CA -0.059 54.278 54.840 -0.839 0.000 0.852 582 L CB 0.056 41.598 42.059 -0.862 0.000 1.169 582 L HN 0.181 nan 8.230 nan 0.000 0.452 583 D N 7.924 128.151 120.400 -0.289 0.000 2.338 583 D HA 0.126 4.765 4.640 -0.000 0.000 0.255 583 D C -1.694 174.522 176.300 -0.141 0.000 1.237 583 D CA -1.548 52.359 54.000 -0.155 0.000 0.883 583 D CB 1.576 42.317 40.800 -0.099 0.000 1.087 583 D HN 0.461 nan 8.370 nan 0.000 0.485 584 P HA -0.093 nan 4.420 nan 0.000 0.223 584 P C 0.872 178.138 177.300 -0.057 0.000 1.144 584 P CA 0.491 63.538 63.100 -0.087 0.000 0.783 584 P CB 0.338 31.998 31.700 -0.068 0.000 0.771 585 S N -0.132 115.539 115.700 -0.049 0.000 2.607 585 S HA -0.015 4.454 4.470 -0.000 0.000 0.224 585 S C 1.727 176.314 174.600 -0.022 0.000 0.969 585 S CA 0.941 59.123 58.200 -0.030 0.000 0.927 585 S CB -0.568 62.617 63.200 -0.025 0.000 0.772 585 S HN 0.380 nan 8.310 nan 0.000 0.533 586 S N 0.503 116.185 115.700 -0.031 0.000 2.556 586 S HA 0.323 4.793 4.470 -0.000 0.000 0.216 586 S C 0.312 174.915 174.600 0.005 0.000 0.970 586 S CA -0.420 57.775 58.200 -0.008 0.000 0.912 586 S CB -0.361 62.835 63.200 -0.008 0.000 0.790 586 S HN 0.353 nan 8.310 nan 0.000 0.504 587 I N 3.414 123.978 120.570 -0.010 0.000 2.337 587 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 587 I C -2.555 173.571 176.117 0.015 0.000 1.046 587 I CA -2.500 58.803 61.300 0.005 0.000 1.324 587 I CB 0.884 38.876 38.000 -0.014 0.000 1.409 587 I HN -0.020 nan 8.210 nan 0.000 0.494 588 P HA 0.062 nan 4.420 nan 0.000 0.268 588 P C -0.070 177.236 177.300 0.009 0.000 1.204 588 P CA -0.148 62.963 63.100 0.019 0.000 0.768 588 P CB 0.656 32.373 31.700 0.028 0.000 0.842 589 D N 2.137 122.537 120.400 0.000 0.000 2.182 589 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 589 D C 1.536 177.828 176.300 -0.013 0.000 0.986 589 D CA 1.243 55.240 54.000 -0.005 0.000 0.847 589 D CB 0.018 40.815 40.800 -0.007 0.000 0.942 589 D HN 0.324 nan 8.370 nan 0.000 0.467 590 K N 0.498 120.888 120.400 -0.017 0.000 2.209 590 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 590 K C 1.955 178.526 176.600 -0.049 0.000 1.048 590 K CA 0.592 56.860 56.287 -0.032 0.000 0.940 590 K CB -0.018 32.462 32.500 -0.033 0.000 0.729 590 K HN 0.364 nan 8.250 nan 0.000 0.451 591 E N 0.692 120.875 120.200 -0.027 0.000 2.122 591 E HA -0.167 4.182 4.350 -0.000 0.000 0.190 591 E C 2.044 178.619 176.600 -0.042 0.000 0.977 591 E CA 0.450 56.828 56.400 -0.037 0.000 0.820 591 E CB 0.162 29.883 29.700 0.035 0.000 0.770 591 E HN 0.048 nan 8.360 nan 0.000 0.462 592 Q N 0.935 120.733 119.800 -0.005 0.000 2.096 592 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 592 Q C 1.842 177.834 176.000 -0.013 0.000 0.982 592 Q CA 2.167 57.977 55.803 0.011 0.000 0.850 592 Q CB -0.590 28.156 28.738 0.014 0.000 0.901 592 Q HN 0.325 nan 8.270 nan 0.000 0.422 593 A N 0.345 123.146 122.820 -0.031 0.000 2.178 593 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 593 A C 1.599 179.145 177.584 -0.063 0.000 1.157 593 A CA 1.343 53.358 52.037 -0.036 0.000 0.689 593 A CB -0.847 18.132 19.000 -0.035 0.000 0.787 593 A HN 0.642 nan 8.150 nan 0.000 0.465 594 I N -5.613 114.879 120.570 -0.129 0.000 3.833 594 I HA 0.357 4.527 4.170 -0.000 0.000 0.328 594 I C 0.116 176.089 176.117 -0.241 0.000 1.554 594 I CA 0.056 61.214 61.300 -0.237 0.000 1.116 594 I CB 0.708 38.411 38.000 -0.496 0.000 1.182 594 I HN -0.031 nan 8.210 nan 0.000 0.459 595 S N 1.623 117.258 115.700 -0.107 0.000 2.741 595 S HA 0.551 5.021 4.470 -0.000 0.000 0.247 595 S C 0.882 175.599 174.600 0.194 0.000 1.050 595 S CA -0.308 57.879 58.200 -0.021 0.000 1.025 595 S CB 0.452 63.646 63.200 -0.011 0.000 0.897 595 S HN 0.552 nan 8.310 nan 0.000 0.508 596 A N 1.638 124.532 122.820 0.123 0.000 2.425 596 A HA 0.577 4.897 4.320 -0.000 0.000 0.242 596 A C 0.018 177.661 177.584 0.099 0.000 1.077 596 A CA 0.072 52.162 52.037 0.089 0.000 0.781 596 A CB 0.163 19.190 19.000 0.044 0.000 1.020 596 A HN 0.529 nan 8.150 nan 0.000 0.494 597 L N 1.668 122.890 121.223 -0.002 0.000 2.334 597 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 597 L C -2.027 174.711 176.870 -0.220 0.000 1.020 597 L CA -1.928 52.842 54.840 -0.116 0.000 0.812 597 L CB 1.283 43.235 42.059 -0.178 0.000 1.264 597 L HN 0.511 nan 8.230 nan 0.000 0.439 598 P HA 0.170 nan 4.420 nan 0.000 0.276 598 P C -1.228 175.730 177.300 -0.569 0.000 1.244 598 P CA -0.487 62.410 63.100 -0.338 0.000 0.801 598 P CB 0.532 32.064 31.700 -0.280 0.000 1.006 599 D N 0.674 120.858 120.400 -0.360 0.000 2.312 599 D HA 0.147 4.787 4.640 -0.000 0.000 0.252 599 D C -0.703 175.447 176.300 -0.250 0.000 1.150 599 D CA 0.090 53.896 54.000 -0.324 0.000 0.870 599 D CB 0.161 40.871 40.800 -0.150 0.000 1.153 599 D HN 0.115 nan 8.370 nan 0.000 0.457 600 Y N 0.671 120.941 120.300 -0.050 0.000 2.403 600 Y HA 0.525 5.075 4.550 -0.000 0.000 0.323 600 Y C 0.785 176.671 175.900 -0.024 0.000 1.226 600 Y CA -1.593 56.481 58.100 -0.045 0.000 1.235 600 Y CB 0.813 39.286 38.460 0.021 0.000 1.248 600 Y HN 0.320 nan 8.280 nan 0.000 0.489 601 A N 0.677 123.570 122.820 0.121 0.000 2.388 601 A HA 0.418 4.737 4.320 -0.000 0.000 0.257 601 A C 0.748 178.464 177.584 0.220 0.000 1.095 601 A CA 0.152 52.259 52.037 0.117 0.000 0.791 601 A CB -0.024 19.013 19.000 0.063 0.000 1.029 601 A HN 0.859 nan 8.150 nan 0.000 0.489 602 S N 1.103 116.907 115.700 0.172 0.000 2.539 602 S HA 0.183 4.653 4.470 -0.000 0.000 0.221 602 S C 0.378 175.062 174.600 0.140 0.000 0.987 602 S CA -0.131 58.162 58.200 0.156 0.000 0.929 602 S CB -0.027 63.232 63.200 0.099 0.000 0.832 602 S HN 0.750 nan 8.310 nan 0.000 0.492 603 Q N 1.499 121.396 119.800 0.161 0.000 2.345 603 Q HA 0.536 4.876 4.340 -0.000 0.000 0.268 603 Q C -2.900 173.198 176.000 0.163 0.000 1.054 603 Q CA -2.583 53.291 55.803 0.118 0.000 0.835 603 Q CB 1.277 30.067 28.738 0.086 0.000 1.339 603 Q HN 0.122 nan 8.270 nan 0.000 0.447 604 P HA -0.062 nan 4.420 nan 0.000 0.269 604 P C -0.307 177.085 177.300 0.154 0.000 1.211 604 P CA 0.022 63.123 63.100 0.002 0.000 0.781 604 P CB 0.319 31.988 31.700 -0.051 0.000 0.877 605 G N 0.261 109.184 108.800 0.206 0.000 2.361 605 G HA2 0.465 4.425 3.960 -0.000 0.000 0.260 605 G HA3 0.465 4.425 3.960 -0.000 0.000 0.260 605 G C -0.024 174.942 174.900 0.110 0.000 1.261 605 G CA -0.322 44.911 45.100 0.223 0.000 0.897 605 G HN 0.639 nan 8.290 nan 0.000 0.499 606 K N 3.904 124.358 120.400 0.089 0.000 2.185 606 K HA 0.565 4.885 4.320 -0.000 0.000 0.271 606 K C -1.660 174.971 176.600 0.051 0.000 1.013 606 K CA -1.454 54.867 56.287 0.057 0.000 0.943 606 K CB -0.137 32.391 32.500 0.046 0.000 0.998 606 K HN 0.658 nan 8.250 nan 0.000 0.468 607 P HA 0.103 nan 4.420 nan 0.000 0.263 607 P C -2.166 175.153 177.300 0.031 0.000 1.195 607 P CA -0.674 62.447 63.100 0.034 0.000 0.762 607 P CB -0.435 31.280 31.700 0.025 0.000 0.799 608 P HA -0.033 nan 4.420 nan 0.000 0.266 608 P C -0.450 176.861 177.300 0.018 0.000 1.180 608 P CA 0.164 63.279 63.100 0.025 0.000 0.765 608 P CB 1.036 32.751 31.700 0.024 0.000 0.806 609 R N 0.000 120.509 120.500 0.014 0.000 2.786 609 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 609 R CA 0.000 56.106 56.100 0.011 0.000 0.921 609 R CB 0.000 30.305 30.300 0.009 0.000 0.687 609 R HN 0.000 nan 8.270 nan 0.000 0.535