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 1kgy_1_C DATA FIRST_RESID 427 DATA SEQUENCE AEETLMDSTT ATAELGWMVH PPSGWEEVSG YDENMNTIRT YQVcNVFESS DATA SEQUENCE QNNWLRTKFI RRRGAHRIHV EMKFSVRDcS SIPSVPGScK ETFNLYYYEA DATA SEQUENCE DFDLATKTFP NWMENPWVKV DTIAADESFS QVDLGGRVMK INTEVRSFGP DATA SEQUENCE VSRNGFYLAF QDYGGcMSLI AVRVFYRKCP 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 427 A HA 0.000 nan 4.320 nan 0.000 0.244 427 A C 0.000 177.503 177.584 -0.135 0.000 1.274 427 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 427 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 428 E N 0.127 120.199 120.200 -0.212 0.000 2.412 428 E HA 0.728 5.078 4.350 -0.000 0.000 0.255 428 E C -0.746 175.661 176.600 -0.322 0.000 0.933 428 E CA -0.954 55.270 56.400 -0.294 0.000 0.823 428 E CB 1.440 30.833 29.700 -0.511 0.000 1.352 428 E HN 0.329 nan 8.360 nan 0.000 0.406 429 E N 0.411 120.350 120.200 -0.434 0.000 2.294 429 E HA 0.223 4.573 4.350 -0.000 0.000 0.272 429 E C -1.741 174.713 176.600 -0.244 0.000 0.896 429 E CA -0.399 55.737 56.400 -0.441 0.000 0.802 429 E CB 1.584 30.756 29.700 -0.879 0.000 1.267 429 E HN 0.300 nan 8.360 nan 0.000 0.406 430 T N 5.644 120.150 114.554 -0.081 0.000 2.780 430 T HA 0.275 4.625 4.350 -0.000 0.000 0.294 430 T C 1.037 175.798 174.700 0.102 0.000 0.949 430 T CA -0.308 61.838 62.100 0.077 0.000 1.074 430 T CB 0.542 69.448 68.868 0.063 0.000 0.910 430 T HN 0.529 nan 8.240 nan 0.000 0.501 431 L N 2.326 123.653 121.223 0.173 0.000 2.513 431 L HA 0.434 4.774 4.340 -0.000 0.000 0.222 431 L C 0.613 177.552 176.870 0.115 0.000 1.096 431 L CA 0.310 55.236 54.840 0.143 0.000 0.857 431 L CB 0.199 42.371 42.059 0.187 0.000 1.026 431 L HN 0.471 nan 8.230 nan 0.000 0.469 432 M N -0.616 119.080 119.600 0.160 0.000 2.415 432 M HA 0.115 4.595 4.480 -0.000 0.000 0.292 432 M C -1.523 174.904 176.300 0.212 0.000 1.107 432 M CA 0.001 55.404 55.300 0.173 0.000 0.927 432 M CB 2.128 34.834 32.600 0.176 0.000 1.808 432 M HN -0.114 nan 8.290 nan 0.000 0.509 433 D N 1.384 121.904 120.400 0.202 0.000 2.626 433 D HA 0.105 4.745 4.640 -0.000 0.000 0.274 433 D C 0.973 177.399 176.300 0.210 0.000 1.045 433 D CA 2.135 56.250 54.000 0.192 0.000 0.925 433 D CB 0.931 41.810 40.800 0.132 0.000 1.260 433 D HN 0.940 nan 8.370 nan 0.000 0.490 434 S N -0.800 115.025 115.700 0.208 0.000 1.929 434 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 434 S C 1.130 175.762 174.600 0.053 0.000 1.022 434 S CA 2.290 60.589 58.200 0.166 0.000 1.520 434 S CB -2.853 60.488 63.200 0.235 0.000 1.942 434 S HN 0.402 nan 8.310 nan 0.000 0.555 435 T N -1.213 113.378 114.554 0.063 0.000 3.418 435 T HA 0.576 4.926 4.350 -0.000 0.000 0.239 435 T C 0.655 175.368 174.700 0.022 0.000 0.905 435 T CA 0.799 62.913 62.100 0.023 0.000 0.929 435 T CB 0.194 69.083 68.868 0.036 0.000 1.121 435 T HN 0.773 nan 8.240 nan 0.000 0.608 436 T N -1.410 113.160 114.554 0.027 0.000 3.130 436 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 436 T C 1.897 176.608 174.700 0.019 0.000 0.936 436 T CA 0.561 62.678 62.100 0.028 0.000 0.897 436 T CB -0.239 68.658 68.868 0.049 0.000 1.178 436 T HN 0.447 nan 8.240 nan 0.000 0.543 437 A N 1.684 124.507 122.820 0.005 0.000 1.845 437 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 437 A C 2.002 179.577 177.584 -0.014 0.000 1.195 437 A CA 2.904 54.939 52.037 -0.003 0.000 0.616 437 A CB -1.371 17.612 19.000 -0.030 0.000 0.832 437 A HN 1.510 nan 8.150 nan 0.000 0.443 438 T N -6.141 108.391 114.554 -0.036 0.000 6.974 438 T HA 0.037 4.387 4.350 -0.000 0.000 0.287 438 T C 0.256 174.931 174.700 -0.042 0.000 2.146 438 T CA 1.831 63.909 62.100 -0.038 0.000 3.451 438 T CB -2.290 66.567 68.868 -0.018 0.000 1.630 438 T HN 2.448 nan 8.240 nan 0.000 1.173 439 A N -0.385 122.408 122.820 -0.045 0.000 2.586 439 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 439 A C -0.790 176.764 177.584 -0.049 0.000 1.062 439 A CA -0.356 51.656 52.037 -0.042 0.000 0.666 439 A CB 0.427 19.418 19.000 -0.015 0.000 1.281 439 A HN 0.542 nan 8.150 nan 0.000 0.421 440 E N 0.245 120.418 120.200 -0.045 0.000 3.417 440 E HA -0.074 4.276 4.350 -0.000 0.000 0.279 440 E C 0.694 177.286 176.600 -0.014 0.000 0.851 440 E CA 0.621 56.998 56.400 -0.038 0.000 0.980 440 E CB -0.116 29.591 29.700 0.012 0.000 0.934 440 E HN 0.502 nan 8.360 nan 0.000 0.541 441 L N 2.054 123.240 121.223 -0.063 0.000 2.270 441 L HA 0.060 4.400 4.340 -0.000 0.000 0.210 441 L C 1.582 178.563 176.870 0.186 0.000 1.104 441 L CA 0.677 55.491 54.840 -0.044 0.000 0.804 441 L CB -0.183 41.616 42.059 -0.433 0.000 0.937 441 L HN 0.936 nan 8.230 nan 0.000 0.450 442 G N -1.058 107.873 108.800 0.219 0.000 2.176 442 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 442 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 442 G C -0.301 174.904 174.900 0.507 0.000 1.024 442 G CA -0.368 44.926 45.100 0.323 0.000 0.755 442 G HN 0.122 nan 8.290 nan 0.000 0.507 443 W N -0.566 120.880 121.300 0.243 0.000 2.170 443 W HA 0.708 5.368 4.660 -0.000 0.000 0.336 443 W C 0.649 177.232 176.519 0.106 0.000 1.283 443 W CA -1.534 55.876 57.345 0.109 0.000 1.224 443 W CB 0.329 29.678 29.460 -0.184 0.000 1.132 443 W HN 0.188 nan 8.180 nan 0.000 0.571 444 M N 3.158 122.961 119.600 0.339 0.000 2.162 444 M HA 0.324 4.804 4.480 -0.000 0.000 0.356 444 M C -1.099 175.327 176.300 0.210 0.000 1.303 444 M CA 0.019 55.495 55.300 0.294 0.000 1.116 444 M CB 0.365 33.200 32.600 0.392 0.000 1.632 444 M HN 0.079 nan 8.290 nan 0.000 0.469 445 V N 6.804 126.801 119.914 0.137 0.000 2.347 445 V HA 0.207 4.327 4.120 -0.000 0.000 0.280 445 V C 0.702 176.757 176.094 -0.064 0.000 1.021 445 V CA -0.579 61.770 62.300 0.081 0.000 0.847 445 V CB 0.579 32.507 31.823 0.175 0.000 0.990 445 V HN 0.993 nan 8.190 nan 0.000 0.444 446 H N 7.410 126.232 119.070 -0.412 0.000 2.780 446 H HA 0.032 4.587 4.556 -0.000 0.000 0.301 446 H C -1.754 173.366 175.328 -0.345 0.000 1.020 446 H CA 1.098 56.678 56.048 -0.779 0.000 1.110 446 H CB -0.593 28.491 29.762 -1.131 0.000 1.504 446 H HN 0.435 nan 8.280 nan 0.000 0.728 447 P HA 0.040 nan 4.420 nan 0.000 0.265 447 P C -2.243 174.984 177.300 -0.121 0.000 1.222 447 P CA -0.567 62.345 63.100 -0.314 0.000 0.767 447 P CB 0.957 32.550 31.700 -0.178 0.000 0.801 448 P HA -0.191 nan 4.420 nan 0.000 0.220 448 P C 1.073 178.378 177.300 0.009 0.000 1.144 448 P CA 1.450 64.540 63.100 -0.017 0.000 0.800 448 P CB -0.143 31.544 31.700 -0.021 0.000 0.772 449 S N -2.423 113.262 115.700 -0.024 0.000 2.603 449 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 449 S C 1.619 176.201 174.600 -0.030 0.000 0.967 449 S CA 0.447 58.636 58.200 -0.018 0.000 0.920 449 S CB -0.975 62.204 63.200 -0.035 0.000 0.773 449 S HN 0.151 nan 8.310 nan 0.000 0.529 450 G N 0.964 109.760 108.800 -0.006 0.000 2.908 450 G HA2 0.353 4.313 3.960 -0.000 0.000 0.188 450 G HA3 0.353 4.313 3.960 -0.000 0.000 0.188 450 G C -0.292 174.605 174.900 -0.005 0.000 1.903 450 G CA -0.736 44.343 45.100 -0.035 0.000 0.883 450 G HN 0.500 nan 8.290 nan 0.000 0.515 451 W N 1.786 123.101 121.300 0.025 0.000 2.126 451 W HA 0.494 5.154 4.660 -0.000 0.000 0.346 451 W C 0.548 177.145 176.519 0.129 0.000 1.279 451 W CA -0.184 57.209 57.345 0.079 0.000 1.259 451 W CB 0.395 29.922 29.460 0.111 0.000 1.133 451 W HN 0.541 nan 8.180 nan 0.000 0.592 452 E N -0.137 120.317 120.200 0.423 0.000 2.366 452 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 452 E C -1.519 175.169 176.600 0.147 0.000 0.923 452 E CA -1.153 55.408 56.400 0.268 0.000 0.761 452 E CB 1.795 31.572 29.700 0.128 0.000 1.231 452 E HN 0.481 nan 8.360 nan 0.000 0.443 453 E N 1.925 122.087 120.200 -0.064 0.000 2.289 453 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 453 E C -1.224 175.208 176.600 -0.279 0.000 1.032 453 E CA -0.599 55.495 56.400 -0.509 0.000 0.854 453 E CB 1.240 30.606 29.700 -0.558 0.000 1.046 453 E HN 0.367 nan 8.360 nan 0.000 0.409 454 V N 2.979 122.712 119.914 -0.302 0.000 2.971 454 V HA 0.225 4.345 4.120 -0.000 0.000 0.309 454 V C -0.563 175.402 176.094 -0.215 0.000 1.130 454 V CA -0.987 61.202 62.300 -0.185 0.000 0.964 454 V CB 2.417 34.179 31.823 -0.101 0.000 1.029 454 V HN 0.681 nan 8.190 nan 0.000 0.427 455 S N 1.736 117.321 115.700 -0.192 0.000 2.513 455 S HA 0.760 5.230 4.470 -0.000 0.000 0.276 455 S C 0.430 174.859 174.600 -0.286 0.000 1.254 455 S CA 0.251 58.306 58.200 -0.240 0.000 1.053 455 S CB 1.387 64.449 63.200 -0.231 0.000 0.958 455 S HN 1.157 nan 8.310 nan 0.000 0.491 456 G N 1.337 109.923 108.800 -0.357 0.000 3.183 456 G HA2 0.728 4.688 3.960 -0.000 0.000 0.247 456 G HA3 0.728 4.688 3.960 -0.000 0.000 0.247 456 G C -1.783 172.720 174.900 -0.662 0.000 1.211 456 G CA -0.482 44.382 45.100 -0.395 0.000 0.835 456 G HN 0.568 nan 8.290 nan 0.000 0.604 457 Y N -0.519 119.753 120.300 -0.048 0.000 2.698 457 Y HA 0.573 5.123 4.550 -0.000 0.000 0.332 457 Y C -0.324 175.552 175.900 -0.039 0.000 1.119 457 Y CA -0.740 57.335 58.100 -0.042 0.000 1.109 457 Y CB 1.934 40.368 38.460 -0.043 0.000 1.308 457 Y HN 0.699 nan 8.280 nan 0.000 0.499 458 D N -1.625 118.868 120.400 0.156 0.000 2.689 458 D HA 0.245 4.885 4.640 -0.000 0.000 0.255 458 D C 0.276 176.608 176.300 0.053 0.000 1.113 458 D CA -0.626 53.417 54.000 0.072 0.000 1.115 458 D CB 0.403 41.231 40.800 0.048 0.000 1.334 458 D HN 0.601 nan 8.370 nan 0.000 0.621 459 E N -0.757 119.457 120.200 0.024 0.000 2.097 459 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 459 E C 0.694 177.294 176.600 0.000 0.000 1.000 459 E CA 1.343 57.745 56.400 0.003 0.000 0.804 459 E CB -0.258 29.442 29.700 -0.001 0.000 0.740 459 E HN 0.359 nan 8.360 nan 0.000 0.454 460 N N -0.191 118.517 118.700 0.013 0.000 2.383 460 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 460 N C -0.277 175.244 175.510 0.018 0.000 1.141 460 N CA 0.198 53.253 53.050 0.009 0.000 0.851 460 N CB 0.391 38.886 38.487 0.012 0.000 0.976 460 N HN 0.044 nan 8.380 nan 0.000 0.465 461 M N -0.716 118.907 119.600 0.038 0.000 2.732 461 M HA -0.206 4.274 4.480 -0.000 0.000 0.207 461 M C -1.125 175.285 176.300 0.183 0.000 0.513 461 M CA 0.452 55.791 55.300 0.065 0.000 0.652 461 M CB -2.179 30.390 32.600 -0.051 0.000 2.410 461 M HN 0.182 nan 8.290 nan 0.000 0.660 462 N N 0.669 119.464 118.700 0.158 0.000 2.498 462 N HA 0.378 5.118 4.740 -0.000 0.000 0.287 462 N C 0.068 175.633 175.510 0.091 0.000 1.097 462 N CA -0.099 53.018 53.050 0.112 0.000 0.973 462 N CB 1.044 39.562 38.487 0.051 0.000 1.153 462 N HN 0.115 nan 8.380 nan 0.000 0.472 463 T N 2.476 117.033 114.554 0.004 0.000 2.901 463 T HA 0.406 4.756 4.350 -0.000 0.000 0.301 463 T C 0.636 175.246 174.700 -0.149 0.000 1.012 463 T CA -0.040 61.952 62.100 -0.182 0.000 1.135 463 T CB -0.041 68.723 68.868 -0.174 0.000 0.936 463 T HN 0.428 nan 8.240 nan 0.000 0.539 464 I N -0.545 119.899 120.570 -0.209 0.000 2.894 464 I HA 0.659 4.829 4.170 -0.000 0.000 0.302 464 I C -0.693 175.307 176.117 -0.195 0.000 1.188 464 I CA -1.609 59.600 61.300 -0.152 0.000 1.014 464 I CB 1.918 39.860 38.000 -0.096 0.000 1.242 464 I HN 0.179 nan 8.210 nan 0.000 0.430 465 R N 3.061 123.445 120.500 -0.193 0.000 2.298 465 R HA 0.490 4.830 4.340 -0.000 0.000 0.310 465 R C -0.161 175.955 176.300 -0.306 0.000 1.068 465 R CA -0.204 55.731 56.100 -0.276 0.000 0.957 465 R CB 0.770 30.894 30.300 -0.294 0.000 1.003 465 R HN 0.938 nan 8.270 nan 0.000 0.454 466 T N -0.594 113.749 114.554 -0.352 0.000 2.901 466 T HA 0.636 4.986 4.350 -0.000 0.000 0.293 466 T C -0.886 173.577 174.700 -0.395 0.000 1.084 466 T CA -0.719 61.222 62.100 -0.265 0.000 1.008 466 T CB 1.369 70.167 68.868 -0.116 0.000 1.170 466 T HN 0.398 nan 8.240 nan 0.000 0.509 467 Y N 0.799 121.061 120.300 -0.064 0.000 2.446 467 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 467 Y C 0.137 176.208 175.900 0.285 0.000 0.984 467 Y CA -0.682 57.474 58.100 0.093 0.000 1.058 467 Y CB 2.324 40.811 38.460 0.045 0.000 1.220 467 Y HN 0.908 nan 8.280 nan 0.000 0.455 468 Q N 1.123 121.193 119.800 0.450 0.000 2.379 468 Q HA 0.846 5.186 4.340 -0.000 0.000 0.278 468 Q C -2.090 173.891 176.000 -0.033 0.000 1.068 468 Q CA -1.297 54.630 55.803 0.206 0.000 0.816 468 Q CB 2.746 31.539 28.738 0.092 0.000 1.387 468 Q HN 0.431 nan 8.270 nan 0.000 0.413 469 V N -1.346 118.316 119.914 -0.420 0.000 2.686 469 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 469 V C -0.664 175.201 176.094 -0.382 0.000 1.065 469 V CA -0.786 61.178 62.300 -0.561 0.000 0.894 469 V CB 1.503 32.639 31.823 -1.144 0.000 1.004 469 V HN 1.047 nan 8.190 nan 0.000 0.424 470 c N 3.724 122.157 118.600 -0.278 0.000 3.202 470 c HA 0.377 4.947 4.570 -0.000 0.000 0.237 470 c C 0.716 174.612 174.090 -0.324 0.000 2.183 470 c CA -0.384 55.814 56.329 -0.219 0.000 1.352 470 c CB -1.614 40.845 42.510 -0.086 0.000 2.502 470 c HN 0.996 nan 8.230 nan 0.000 0.524 471 N N 0.655 119.104 118.700 -0.417 0.000 3.111 471 N HA 0.046 4.786 4.740 -0.000 0.000 0.302 471 N C 1.274 176.468 175.510 -0.526 0.000 1.317 471 N CA -0.195 52.483 53.050 -0.620 0.000 1.151 471 N CB 0.613 38.843 38.487 -0.428 0.000 1.456 471 N HN 0.458 nan 8.380 nan 0.000 0.547 472 V N 0.147 119.798 119.914 -0.439 0.000 2.871 472 V HA -0.137 3.983 4.120 -0.000 0.000 0.256 472 V C 1.132 177.148 176.094 -0.131 0.000 1.082 472 V CA 1.165 63.342 62.300 -0.204 0.000 1.105 472 V CB -0.598 31.179 31.823 -0.077 0.000 0.713 472 V HN 0.508 nan 8.190 nan 0.000 0.473 473 F N 0.146 120.077 119.950 -0.033 0.000 2.701 473 F HA 0.566 5.093 4.527 -0.000 0.000 0.295 473 F C 0.536 176.324 175.800 -0.019 0.000 1.165 473 F CA -0.766 57.220 58.000 -0.024 0.000 1.399 473 F CB -0.774 38.212 39.000 -0.024 0.000 0.996 473 F HN 0.171 nan 8.300 nan 0.000 0.513 474 E N -0.478 119.629 120.200 -0.155 0.000 2.417 474 E HA 0.675 5.024 4.350 -0.000 0.000 0.200 474 E C -1.000 175.565 176.600 -0.059 0.000 0.791 474 E CA -1.261 55.088 56.400 -0.085 0.000 0.911 474 E CB 1.428 31.017 29.700 -0.186 0.000 1.936 474 E HN 0.039 nan 8.360 nan 0.000 0.395 475 S N -1.181 114.489 115.700 -0.050 0.000 2.587 475 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 475 S C -1.256 173.335 174.600 -0.014 0.000 1.154 475 S CA 0.115 58.300 58.200 -0.024 0.000 0.824 475 S CB 1.239 64.437 63.200 -0.003 0.000 1.118 475 S HN 0.582 nan 8.310 nan 0.000 0.462 476 S N 0.874 116.576 115.700 0.004 0.000 3.695 476 S HA -0.115 4.355 4.470 -0.000 0.000 0.310 476 S C -0.341 174.278 174.600 0.032 0.000 1.166 476 S CA 0.641 58.853 58.200 0.021 0.000 0.882 476 S CB -1.238 61.972 63.200 0.017 0.000 0.949 476 S HN 0.711 nan 8.310 nan 0.000 0.540 477 Q N 1.699 121.515 119.800 0.027 0.000 2.289 477 Q HA 0.329 4.669 4.340 -0.000 0.000 0.273 477 Q C 0.413 176.485 176.000 0.121 0.000 1.029 477 Q CA 0.410 56.234 55.803 0.035 0.000 0.896 477 Q CB 0.328 29.053 28.738 -0.021 0.000 1.182 477 Q HN 0.470 nan 8.270 nan 0.000 0.385 478 N N 3.457 122.246 118.700 0.148 0.000 2.751 478 N HA 0.076 4.816 4.740 -0.000 0.000 0.234 478 N C -1.581 174.131 175.510 0.336 0.000 1.403 478 N CA -0.187 53.027 53.050 0.272 0.000 0.747 478 N CB 0.455 39.118 38.487 0.295 0.000 1.326 478 N HN 0.382 nan 8.380 nan 0.000 0.532 479 N N 1.578 120.431 118.700 0.255 0.000 2.419 479 N HA 0.301 5.041 4.740 -0.000 0.000 0.277 479 N C -0.743 175.080 175.510 0.522 0.000 1.006 479 N CA -0.047 53.196 53.050 0.323 0.000 0.923 479 N CB 1.110 39.633 38.487 0.059 0.000 1.140 479 N HN 0.300 nan 8.380 nan 0.000 0.488 480 W N 1.414 122.892 121.300 0.297 0.000 2.627 480 W HA 0.539 5.199 4.660 -0.000 0.000 0.339 480 W C -0.295 176.233 176.519 0.015 0.000 1.058 480 W CA -0.713 56.749 57.345 0.195 0.000 1.223 480 W CB 0.975 30.531 29.460 0.160 0.000 1.389 480 W HN 0.215 nan 8.180 nan 0.000 0.541 481 L N 4.175 125.376 121.223 -0.036 0.000 2.446 481 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 481 L C -0.685 176.142 176.870 -0.071 0.000 0.975 481 L CA -1.064 53.593 54.840 -0.304 0.000 0.848 481 L CB 1.018 42.398 42.059 -1.132 0.000 1.225 481 L HN 0.433 nan 8.230 nan 0.000 0.410 482 R N 3.515 124.084 120.500 0.115 0.000 2.338 482 R HA 0.521 4.861 4.340 -0.000 0.000 0.317 482 R C -0.590 175.672 176.300 -0.063 0.000 0.968 482 R CA -0.335 55.814 56.100 0.081 0.000 0.849 482 R CB 1.252 31.728 30.300 0.294 0.000 1.128 482 R HN 0.748 nan 8.270 nan 0.000 0.448 483 T N 3.625 117.994 114.554 -0.308 0.000 2.734 483 T HA 0.070 4.420 4.350 -0.000 0.000 0.314 483 T C 0.511 175.155 174.700 -0.092 0.000 1.057 483 T CA -0.154 61.510 62.100 -0.727 0.000 1.047 483 T CB 0.516 69.015 68.868 -0.614 0.000 0.991 483 T HN 0.368 nan 8.240 nan 0.000 0.540 484 K N 0.317 120.650 120.400 -0.111 0.000 2.332 484 K HA 0.222 4.542 4.320 -0.000 0.000 0.246 484 K C -0.068 176.595 176.600 0.105 0.000 1.066 484 K CA -0.262 56.156 56.287 0.219 0.000 0.898 484 K CB 0.047 32.690 32.500 0.238 0.000 1.192 484 K HN 0.528 nan 8.250 nan 0.000 0.509 485 F N 1.543 121.393 119.950 -0.166 0.000 2.424 485 F HA 0.285 4.812 4.527 -0.000 0.000 0.356 485 F C -0.014 175.520 175.800 -0.444 0.000 1.110 485 F CA -0.384 57.207 58.000 -0.683 0.000 1.161 485 F CB 0.213 38.910 39.000 -0.505 0.000 1.115 485 F HN 0.185 nan 8.300 nan 0.000 0.507 486 I N 6.954 126.782 120.570 -1.236 0.000 2.336 486 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 486 I C -0.053 175.270 176.117 -1.324 0.000 0.991 486 I CA -0.886 59.804 61.300 -1.017 0.000 1.227 486 I CB 1.444 38.864 38.000 -0.967 0.000 1.366 486 I HN 0.500 nan 8.210 nan 0.000 0.466 487 R N 4.441 124.552 120.500 -0.648 0.000 2.298 487 R HA 0.177 4.517 4.340 -0.000 0.000 0.310 487 R C 1.273 177.375 176.300 -0.331 0.000 1.068 487 R CA -0.289 55.569 56.100 -0.403 0.000 0.957 487 R CB 0.807 31.054 30.300 -0.088 0.000 1.003 487 R HN 0.518 nan 8.270 nan 0.000 0.454 488 R N 2.457 122.806 120.500 -0.252 0.000 2.193 488 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 488 R C -0.017 176.259 176.300 -0.040 0.000 1.110 488 R CA 1.072 57.152 56.100 -0.033 0.000 0.988 488 R CB 0.064 30.364 30.300 0.001 0.000 0.871 488 R HN 0.591 nan 8.270 nan 0.000 0.458 489 R N -0.746 119.728 120.500 -0.044 0.000 3.387 489 R HA -0.173 4.167 4.340 -0.000 0.000 0.254 489 R C 0.242 176.497 176.300 -0.075 0.000 1.006 489 R CA 0.501 56.598 56.100 -0.006 0.000 0.677 489 R CB -2.420 27.935 30.300 0.092 0.000 1.063 489 R HN 0.617 nan 8.270 nan 0.000 0.453 490 G N -0.966 107.735 108.800 -0.166 0.000 2.392 490 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.290 490 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.290 490 G C -0.100 174.476 174.900 -0.539 0.000 1.032 490 G CA 0.120 45.052 45.100 -0.280 0.000 1.269 490 G HN 0.833 nan 8.290 nan 0.000 0.511 491 A N 0.193 122.639 122.820 -0.623 0.000 2.414 491 A HA 0.878 5.198 4.320 -0.000 0.000 0.306 491 A C 0.308 177.511 177.584 -0.635 0.000 1.054 491 A CA -0.039 51.530 52.037 -0.781 0.000 0.724 491 A CB 1.003 19.577 19.000 -0.709 0.000 1.267 491 A HN 0.552 nan 8.150 nan 0.000 0.418 492 H N 0.575 119.484 119.070 -0.269 0.000 2.439 492 H HA 0.262 4.818 4.556 -0.000 0.000 0.299 492 H C 0.907 176.099 175.328 -0.227 0.000 1.033 492 H CA 0.923 56.856 56.048 -0.191 0.000 1.348 492 H CB 0.309 29.989 29.762 -0.137 0.000 1.449 492 H HN 0.552 nan 8.280 nan 0.000 0.544 493 R N 1.440 121.870 120.500 -0.117 0.000 2.437 493 R HA 0.297 4.637 4.340 -0.000 0.000 0.310 493 R C -1.279 174.767 176.300 -0.423 0.000 0.955 493 R CA -0.598 55.332 56.100 -0.284 0.000 0.851 493 R CB 0.705 30.885 30.300 -0.199 0.000 1.161 493 R HN 0.021 nan 8.270 nan 0.000 0.446 494 I N 3.791 123.853 120.570 -0.846 0.000 2.428 494 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 494 I C -0.042 175.436 176.117 -1.065 0.000 0.985 494 I CA -0.590 60.120 61.300 -0.984 0.000 1.260 494 I CB 1.388 38.377 38.000 -1.685 0.000 1.389 494 I HN 0.709 nan 8.210 nan 0.000 0.484 495 H N 3.316 121.966 119.070 -0.700 0.000 2.524 495 H HA 0.680 5.236 4.556 -0.000 0.000 0.353 495 H C -0.812 174.101 175.328 -0.691 0.000 1.136 495 H CA -0.524 55.060 56.048 -0.773 0.000 1.193 495 H CB 2.178 31.204 29.762 -1.227 0.000 1.558 495 H HN 0.237 nan 8.280 nan 0.000 0.515 496 V N 2.270 122.031 119.914 -0.255 0.000 2.482 496 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 496 V C -0.325 175.818 176.094 0.082 0.000 1.026 496 V CA -0.840 61.444 62.300 -0.028 0.000 0.856 496 V CB 1.587 33.489 31.823 0.132 0.000 1.001 496 V HN 0.762 nan 8.190 nan 0.000 0.424 497 E N 5.207 125.508 120.200 0.168 0.000 2.109 497 E HA 0.582 4.932 4.350 -0.000 0.000 0.278 497 E C -1.121 175.638 176.600 0.265 0.000 0.954 497 E CA -0.572 55.978 56.400 0.249 0.000 0.779 497 E CB 1.143 31.044 29.700 0.335 0.000 1.093 497 E HN 0.659 nan 8.360 nan 0.000 0.401 498 M N 4.050 123.822 119.600 0.287 0.000 2.227 498 M HA 0.365 4.845 4.480 -0.000 0.000 0.335 498 M C -0.599 175.965 176.300 0.440 0.000 1.053 498 M CA -0.457 55.040 55.300 0.329 0.000 0.973 498 M CB 1.810 34.610 32.600 0.332 0.000 1.623 498 M HN 0.075 nan 8.290 nan 0.000 0.434 499 K N 4.399 125.028 120.400 0.381 0.000 2.358 499 K HA 0.750 5.070 4.320 -0.000 0.000 0.260 499 K C -1.295 175.553 176.600 0.413 0.000 0.956 499 K CA -0.396 56.084 56.287 0.323 0.000 0.834 499 K CB 1.551 34.151 32.500 0.166 0.000 1.102 499 K HN 0.614 nan 8.250 nan 0.000 0.431 500 F N -1.276 118.740 119.950 0.111 0.000 2.745 500 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 500 F C -0.895 174.980 175.800 0.125 0.000 1.155 500 F CA -1.154 56.909 58.000 0.105 0.000 0.937 500 F CB 1.304 40.378 39.000 0.124 0.000 1.361 500 F HN 0.347 nan 8.300 nan 0.000 0.472 501 S N 0.357 116.173 115.700 0.194 0.000 2.536 501 S HA 0.836 5.306 4.470 -0.000 0.000 0.287 501 S C -1.729 173.082 174.600 0.353 0.000 1.101 501 S CA -0.731 57.578 58.200 0.182 0.000 0.950 501 S CB 1.695 64.992 63.200 0.161 0.000 1.056 501 S HN 0.814 nan 8.310 nan 0.000 0.481 502 V N 2.748 122.855 119.914 0.322 0.000 2.407 502 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 502 V C 0.159 176.206 176.094 -0.079 0.000 1.018 502 V CA -0.738 61.670 62.300 0.181 0.000 0.842 502 V CB 1.276 33.206 31.823 0.177 0.000 0.996 502 V HN 0.992 nan 8.190 nan 0.000 0.426 503 R N 3.361 123.694 120.500 -0.279 0.000 2.543 503 R HA 0.207 4.546 4.340 -0.000 0.000 0.277 503 R C -0.249 175.828 176.300 -0.372 0.000 1.074 503 R CA 0.063 55.750 56.100 -0.688 0.000 1.076 503 R CB 0.457 30.489 30.300 -0.447 0.000 0.993 503 R HN 0.746 nan 8.270 nan 0.000 0.459 504 D N 2.700 122.869 120.400 -0.385 0.000 2.264 504 D HA 0.088 4.728 4.640 -0.000 0.000 0.250 504 D C 0.536 176.754 176.300 -0.136 0.000 1.113 504 D CA -0.586 53.300 54.000 -0.189 0.000 0.871 504 D CB 0.974 41.686 40.800 -0.146 0.000 1.167 504 D HN 0.623 nan 8.370 nan 0.000 0.447 505 c N 1.702 120.253 118.600 -0.081 0.000 2.403 505 c HA -0.140 4.430 4.570 -0.000 0.000 0.279 505 c C 1.949 176.015 174.090 -0.040 0.000 1.269 505 c CA 1.183 57.482 56.329 -0.049 0.000 1.774 505 c CB -1.462 41.032 42.510 -0.027 0.000 1.993 505 c HN 0.726 nan 8.230 nan 0.000 0.496 506 S N -0.165 115.510 115.700 -0.042 0.000 2.930 506 S HA 0.231 4.701 4.470 -0.000 0.000 0.257 506 S C 0.647 175.225 174.600 -0.037 0.000 1.208 506 S CA 0.186 58.368 58.200 -0.030 0.000 1.233 506 S CB -0.205 62.981 63.200 -0.023 0.000 0.900 506 S HN 0.552 nan 8.310 nan 0.000 0.472 507 S N 0.130 115.802 115.700 -0.047 0.000 2.617 507 S HA 0.346 4.815 4.470 -0.000 0.000 0.278 507 S C 0.024 174.606 174.600 -0.031 0.000 1.082 507 S CA -0.407 57.765 58.200 -0.047 0.000 1.228 507 S CB 0.274 63.419 63.200 -0.092 0.000 1.130 507 S HN 0.497 nan 8.310 nan 0.000 0.621 508 I N 3.441 123.996 120.570 -0.025 0.000 2.315 508 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 508 I C -2.087 174.032 176.117 0.002 0.000 1.006 508 I CA -2.393 58.906 61.300 -0.001 0.000 1.265 508 I CB 0.521 38.534 38.000 0.022 0.000 1.387 508 I HN -0.106 nan 8.210 nan 0.000 0.475 509 P HA -0.059 nan 4.420 nan 0.000 0.226 509 P C -0.097 177.198 177.300 -0.009 0.000 1.146 509 P CA 1.107 64.199 63.100 -0.013 0.000 0.773 509 P CB 0.320 32.004 31.700 -0.026 0.000 0.772 510 S N -0.121 115.584 115.700 0.008 0.000 2.539 510 S HA 0.404 4.874 4.470 -0.000 0.000 0.235 510 S C -0.683 173.971 174.600 0.090 0.000 1.326 510 S CA -0.596 57.623 58.200 0.031 0.000 1.183 510 S CB 1.070 64.263 63.200 -0.013 0.000 1.073 510 S HN -0.102 nan 8.310 nan 0.000 0.480 511 V N 1.925 121.873 119.914 0.058 0.000 2.524 511 V HA 0.719 4.839 4.120 -0.000 0.000 0.297 511 V C -1.922 174.194 176.094 0.037 0.000 1.035 511 V CA -1.524 60.808 62.300 0.053 0.000 0.867 511 V CB 1.024 32.864 31.823 0.028 0.000 1.004 511 V HN 0.554 nan 8.190 nan 0.000 0.426 512 P HA 0.377 nan 4.420 nan 0.000 0.342 512 P C 1.184 178.494 177.300 0.018 0.000 1.397 512 P CA 0.778 63.895 63.100 0.027 0.000 0.838 512 P CB 0.596 32.314 31.700 0.030 0.000 2.030 513 G N -0.916 107.893 108.800 0.015 0.000 2.539 513 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 513 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 513 G C 1.306 176.214 174.900 0.013 0.000 1.141 513 G CA 0.899 46.006 45.100 0.013 0.000 0.806 513 G HN 0.688 nan 8.290 nan 0.000 0.533 514 S N -0.601 115.106 115.700 0.012 0.000 2.106 514 S HA 0.051 4.521 4.470 -0.000 0.000 0.185 514 S C 1.241 175.846 174.600 0.009 0.000 1.399 514 S CA 0.678 58.886 58.200 0.014 0.000 1.494 514 S CB -0.586 62.619 63.200 0.009 0.000 0.576 514 S HN 1.336 nan 8.310 nan 0.000 0.391 515 c N 1.139 119.737 118.600 -0.002 0.000 4.521 515 c HA -0.038 4.531 4.570 -0.000 0.000 0.317 515 c C -0.001 174.092 174.090 0.004 0.000 1.165 515 c CA -0.055 56.264 56.329 -0.016 0.000 2.281 515 c CB -2.793 39.707 42.510 -0.017 0.000 1.244 515 c HN 0.854 nan 8.230 nan 0.000 0.696 516 K N 1.524 121.939 120.400 0.024 0.000 2.187 516 K HA 0.391 4.711 4.320 -0.000 0.000 0.247 516 K C 0.960 177.587 176.600 0.046 0.000 1.019 516 K CA 0.544 56.869 56.287 0.063 0.000 0.893 516 K CB 0.269 32.855 32.500 0.144 0.000 1.025 516 K HN 0.672 nan 8.250 nan 0.000 0.500 517 E N -0.106 120.143 120.200 0.081 0.000 3.306 517 E HA 0.110 4.460 4.350 -0.000 0.000 0.197 517 E C -0.913 175.771 176.600 0.140 0.000 0.980 517 E CA -0.198 56.264 56.400 0.103 0.000 1.259 517 E CB 0.761 30.513 29.700 0.088 0.000 1.112 517 E HN 0.749 nan 8.360 nan 0.000 0.458 518 T N -1.899 112.729 114.554 0.123 0.000 2.812 518 T HA 0.766 5.116 4.350 -0.000 0.000 0.294 518 T C -0.881 173.844 174.700 0.042 0.000 1.159 518 T CA -0.941 61.212 62.100 0.087 0.000 1.008 518 T CB 1.669 70.600 68.868 0.106 0.000 1.289 518 T HN 0.116 nan 8.240 nan 0.000 0.514 519 F N -1.403 118.471 119.950 -0.126 0.000 2.725 519 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 519 F C -1.745 173.992 175.800 -0.105 0.000 1.132 519 F CA -1.234 56.610 58.000 -0.260 0.000 0.957 519 F CB 0.814 39.675 39.000 -0.231 0.000 1.286 519 F HN 0.577 nan 8.300 nan 0.000 0.440 520 N N 2.069 120.833 118.700 0.107 0.000 2.473 520 N HA 0.559 5.299 4.740 -0.000 0.000 0.291 520 N C -1.658 173.726 175.510 -0.211 0.000 1.083 520 N CA -0.494 52.460 53.050 -0.160 0.000 0.951 520 N CB 2.331 40.665 38.487 -0.255 0.000 1.164 520 N HN 0.799 nan 8.380 nan 0.000 0.480 521 L N 2.847 123.821 121.223 -0.414 0.000 2.305 521 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 521 L C -1.565 174.953 176.870 -0.586 0.000 1.013 521 L CA -0.449 54.156 54.840 -0.392 0.000 0.819 521 L CB 0.326 42.286 42.059 -0.165 0.000 1.227 521 L HN 0.406 nan 8.230 nan 0.000 0.417 522 Y N 4.201 124.262 120.300 -0.399 0.000 2.659 522 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 522 Y C -0.625 175.169 175.900 -0.177 0.000 1.064 522 Y CA -0.513 57.429 58.100 -0.263 0.000 1.141 522 Y CB 1.664 39.998 38.460 -0.211 0.000 1.316 522 Y HN 0.620 nan 8.280 nan 0.000 0.509 523 Y N -1.313 119.059 120.300 0.121 0.000 2.689 523 Y HA 0.751 5.301 4.550 -0.000 0.000 0.333 523 Y C -2.245 173.879 175.900 0.373 0.000 1.190 523 Y CA -2.241 55.895 58.100 0.059 0.000 1.063 523 Y CB 1.756 39.717 38.460 -0.832 0.000 1.294 523 Y HN 0.559 nan 8.280 nan 0.000 0.466 524 Y N 0.861 121.314 120.300 0.255 0.000 2.313 524 Y HA 0.386 4.936 4.550 -0.000 0.000 0.320 524 Y C -1.226 174.799 175.900 0.208 0.000 1.171 524 Y CA -0.927 57.122 58.100 -0.084 0.000 1.093 524 Y CB 1.604 39.625 38.460 -0.731 0.000 1.224 524 Y HN 0.849 nan 8.280 nan 0.000 0.421 525 E N 3.723 123.807 120.200 -0.192 0.000 2.345 525 E HA 0.813 5.163 4.350 -0.000 0.000 0.259 525 E C -0.953 175.519 176.600 -0.214 0.000 1.117 525 E CA -0.563 55.812 56.400 -0.041 0.000 0.913 525 E CB 1.558 31.262 29.700 0.006 0.000 1.057 525 E HN 0.708 nan 8.360 nan 0.000 0.432 526 A N 1.420 124.273 122.820 0.055 0.000 2.585 526 A HA 0.150 4.470 4.320 -0.000 0.000 0.299 526 A C -0.566 177.116 177.584 0.164 0.000 1.047 526 A CA -0.697 51.431 52.037 0.153 0.000 0.723 526 A CB 0.956 20.209 19.000 0.423 0.000 1.275 526 A HN 0.612 nan 8.150 nan 0.000 0.408 527 D N 0.166 120.518 120.400 -0.079 0.000 2.323 527 D HA 0.191 4.831 4.640 -0.000 0.000 0.209 527 D C -0.235 175.494 176.300 -0.952 0.000 0.973 527 D CA 1.801 55.478 54.000 -0.539 0.000 0.874 527 D CB 0.055 40.307 40.800 -0.913 0.000 0.930 527 D HN 0.424 nan 8.370 nan 0.000 0.521 528 F N -0.541 119.328 119.950 -0.135 0.000 2.643 528 F HA 0.208 4.735 4.527 -0.000 0.000 0.314 528 F C 0.994 176.466 175.800 -0.547 0.000 1.096 528 F CA -1.215 56.539 58.000 -0.410 0.000 0.953 528 F CB 0.770 39.646 39.000 -0.207 0.000 1.345 528 F HN -0.419 nan 8.300 nan 0.000 0.468 529 D N 0.592 120.689 120.400 -0.506 0.000 2.240 529 D HA -0.179 4.460 4.640 -0.000 0.000 0.204 529 D C 1.869 178.313 176.300 0.240 0.000 1.018 529 D CA 3.828 57.737 54.000 -0.152 0.000 0.887 529 D CB -0.219 40.563 40.800 -0.030 0.000 1.087 529 D HN 0.662 nan 8.370 nan 0.000 0.464 530 L N -3.604 117.700 121.223 0.135 0.000 5.360 530 L HA -0.281 4.059 4.340 -0.000 0.000 0.435 530 L C 0.466 177.435 176.870 0.166 0.000 0.974 530 L CA 1.523 56.426 54.840 0.105 0.000 1.285 530 L CB -2.766 39.342 42.059 0.083 0.000 1.652 530 L HN 0.068 nan 8.230 nan 0.000 0.666 531 A N 0.655 123.609 122.820 0.223 0.000 2.498 531 A HA 0.577 4.897 4.320 -0.000 0.000 0.239 531 A C 0.922 178.549 177.584 0.073 0.000 1.068 531 A CA 0.721 52.776 52.037 0.031 0.000 0.766 531 A CB -0.166 18.563 19.000 -0.453 0.000 1.003 531 A HN 1.185 nan 8.150 nan 0.000 0.497 532 T N -0.741 113.857 114.554 0.073 0.000 2.742 532 T HA 0.463 4.813 4.350 -0.000 0.000 0.282 532 T C 0.619 175.411 174.700 0.153 0.000 1.025 532 T CA -0.691 61.474 62.100 0.109 0.000 1.020 532 T CB 1.047 69.978 68.868 0.106 0.000 1.317 532 T HN 0.490 nan 8.240 nan 0.000 0.538 533 K N 0.349 120.864 120.400 0.192 0.000 2.519 533 K HA -0.009 4.311 4.320 -0.000 0.000 0.196 533 K C 1.355 178.185 176.600 0.384 0.000 1.041 533 K CA 1.565 58.020 56.287 0.280 0.000 0.954 533 K CB -0.270 32.344 32.500 0.190 0.000 0.774 533 K HN 0.838 nan 8.250 nan 0.000 0.480 534 T N -4.077 110.631 114.554 0.256 0.000 3.131 534 T HA 0.054 4.404 4.350 -0.000 0.000 0.283 534 T C 1.007 175.708 174.700 0.002 0.000 0.906 534 T CA -0.568 61.670 62.100 0.231 0.000 0.882 534 T CB -0.316 68.662 68.868 0.183 0.000 1.208 534 T HN 0.040 nan 8.240 nan 0.000 0.561 535 F N 4.217 124.055 119.950 -0.185 0.000 1.990 535 F HA 0.321 4.848 4.527 -0.000 0.000 0.294 535 F C -2.104 173.387 175.800 -0.515 0.000 1.177 535 F CA 0.045 57.870 58.000 -0.291 0.000 1.167 535 F CB -1.317 37.540 39.000 -0.238 0.000 0.971 535 F HN -0.033 nan 8.300 nan 0.000 0.483 536 P HA 0.003 nan 4.420 nan 0.000 0.259 536 P C -1.256 175.175 177.300 -1.449 0.000 1.211 536 P CA 0.233 62.124 63.100 -2.014 0.000 0.810 536 P CB -0.319 30.079 31.700 -2.170 0.000 0.815 537 N N 2.303 120.356 118.700 -1.078 0.000 2.219 537 N HA -0.111 4.629 4.740 -0.000 0.000 0.263 537 N C -0.433 174.564 175.510 -0.855 0.000 1.269 537 N CA 0.480 53.071 53.050 -0.764 0.000 0.831 537 N CB 0.005 38.215 38.487 -0.463 0.000 1.059 537 N HN 0.455 nan 8.380 nan 0.000 0.475 538 W N 3.689 124.529 121.300 -0.767 0.000 1.371 538 W HA 0.220 4.880 4.660 -0.000 0.000 0.482 538 W C 0.323 175.985 176.519 -1.429 0.000 0.640 538 W CA -0.422 56.056 57.345 -1.446 0.000 2.164 538 W CB -0.789 27.665 29.460 -1.677 0.000 1.613 538 W HN 0.369 nan 8.180 nan 0.000 0.212 539 M N -2.245 116.853 119.600 -0.838 0.000 2.643 539 M HA 0.284 4.764 4.480 -0.000 0.000 0.276 539 M C 0.491 176.755 176.300 -0.061 0.000 1.200 539 M CA -0.796 54.350 55.300 -0.258 0.000 0.863 539 M CB 1.722 34.246 32.600 -0.127 0.000 1.711 539 M HN 0.049 nan 8.290 nan 0.000 0.492 540 E N 1.200 121.409 120.200 0.015 0.000 2.455 540 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 540 E C 0.956 177.577 176.600 0.035 0.000 1.045 540 E CA 1.960 58.361 56.400 0.000 0.000 0.872 540 E CB 0.073 29.885 29.700 0.188 0.000 0.792 540 E HN 0.744 nan 8.360 nan 0.000 0.542 541 N N 1.466 120.157 118.700 -0.014 0.000 1.997 541 N HA -0.152 4.588 4.740 -0.000 0.000 0.198 541 N C -0.661 174.803 175.510 -0.077 0.000 1.070 541 N CA 2.632 55.654 53.050 -0.047 0.000 0.864 541 N CB -0.930 37.507 38.487 -0.084 0.000 1.066 541 N HN 0.142 nan 8.380 nan 0.000 0.425 542 P HA -0.043 nan 4.420 nan 0.000 0.220 542 P C -0.208 176.973 177.300 -0.198 0.000 1.152 542 P CA 0.837 63.793 63.100 -0.240 0.000 0.812 542 P CB -0.204 31.192 31.700 -0.506 0.000 0.792 543 W N 0.753 121.913 121.300 -0.234 0.000 2.238 543 W HA 0.254 4.914 4.660 -0.000 0.000 0.321 543 W C 0.216 176.643 176.519 -0.154 0.000 1.293 543 W CA -0.458 56.768 57.345 -0.199 0.000 1.204 543 W CB 0.287 29.571 29.460 -0.293 0.000 1.167 543 W HN -0.331 nan 8.180 nan 0.000 0.553 544 V N 4.001 123.871 119.914 -0.075 0.000 2.461 544 V HA 0.120 4.240 4.120 -0.000 0.000 0.275 544 V C 0.318 176.406 176.094 -0.011 0.000 1.047 544 V CA -1.316 60.862 62.300 -0.204 0.000 0.955 544 V CB 0.809 32.224 31.823 -0.681 0.000 0.988 544 V HN 0.410 nan 8.190 nan 0.000 0.471 545 K N 3.622 124.101 120.400 0.132 0.000 2.322 545 K HA 0.321 4.641 4.320 -0.000 0.000 0.283 545 K C 0.401 176.935 176.600 -0.110 0.000 1.042 545 K CA -0.327 55.918 56.287 -0.069 0.000 0.958 545 K CB 1.404 33.852 32.500 -0.087 0.000 0.984 545 K HN 0.422 nan 8.250 nan 0.000 0.473 546 V N 2.435 122.239 119.914 -0.184 0.000 2.436 546 V HA 0.089 4.209 4.120 -0.000 0.000 0.240 546 V C 0.176 176.221 176.094 -0.080 0.000 1.040 546 V CA 0.974 63.247 62.300 -0.045 0.000 1.052 546 V CB -0.330 31.486 31.823 -0.011 0.000 0.707 546 V HN 1.022 nan 8.190 nan 0.000 0.469 547 D N -2.669 117.627 120.400 -0.174 0.000 2.798 547 D HA 0.193 4.833 4.640 -0.000 0.000 0.265 547 D C -1.122 175.047 176.300 -0.218 0.000 1.223 547 D CA -0.313 53.597 54.000 -0.149 0.000 0.743 547 D CB 1.321 42.067 40.800 -0.089 0.000 1.276 547 D HN 0.041 nan 8.370 nan 0.000 0.421 548 T N 2.189 116.638 114.554 -0.176 0.000 2.733 548 T HA 0.462 4.812 4.350 -0.000 0.000 0.294 548 T C 0.151 174.702 174.700 -0.248 0.000 0.956 548 T CA -0.593 61.390 62.100 -0.194 0.000 0.987 548 T CB 0.206 69.019 68.868 -0.092 0.000 0.920 548 T HN 0.196 nan 8.240 nan 0.000 0.470 549 I N 2.872 123.152 120.570 -0.485 0.000 2.472 549 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 549 I C 0.559 176.407 176.117 -0.450 0.000 1.016 549 I CA -1.061 59.892 61.300 -0.579 0.000 1.348 549 I CB 0.610 37.922 38.000 -1.147 0.000 1.417 549 I HN 0.640 nan 8.210 nan 0.000 0.521 550 A N 4.436 127.176 122.820 -0.134 0.000 2.374 550 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 550 A C -0.092 177.630 177.584 0.230 0.000 1.094 550 A CA -0.758 51.300 52.037 0.036 0.000 0.765 550 A CB 1.334 20.356 19.000 0.037 0.000 1.268 550 A HN 0.828 nan 8.150 nan 0.000 0.438 551 A N 1.260 124.244 122.820 0.273 0.000 2.496 551 A HA 0.308 4.628 4.320 -0.000 0.000 0.278 551 A C 0.572 178.244 177.584 0.147 0.000 1.137 551 A CA 0.682 52.894 52.037 0.292 0.000 0.805 551 A CB -0.492 18.643 19.000 0.226 0.000 1.077 551 A HN 0.870 nan 8.150 nan 0.000 0.513 552 D N 1.144 121.605 120.400 0.103 0.000 2.348 552 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 552 D C 0.480 176.797 176.300 0.028 0.000 0.998 552 D CA 0.906 54.939 54.000 0.056 0.000 0.873 552 D CB 0.350 41.176 40.800 0.045 0.000 0.925 552 D HN 0.627 nan 8.370 nan 0.000 0.524 553 E N -1.350 118.860 120.200 0.018 0.000 2.454 553 E HA 0.636 4.986 4.350 -0.000 0.000 0.279 553 E C -1.579 175.051 176.600 0.050 0.000 1.029 553 E CA -0.855 55.559 56.400 0.022 0.000 0.831 553 E CB 1.893 31.592 29.700 -0.001 0.000 1.405 553 E HN -0.117 nan 8.360 nan 0.000 0.463 554 S N 0.109 115.852 115.700 0.073 0.000 2.565 554 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 554 S C -1.551 173.142 174.600 0.155 0.000 1.153 554 S CA -0.767 57.485 58.200 0.087 0.000 0.835 554 S CB 0.633 63.839 63.200 0.010 0.000 1.122 554 S HN 0.502 nan 8.310 nan 0.000 0.462 555 F N -0.861 119.090 119.950 0.001 0.000 2.664 555 F HA 0.917 5.444 4.527 -0.000 0.000 0.329 555 F C 0.470 176.273 175.800 0.006 0.000 1.090 555 F CA -0.849 57.151 58.000 0.000 0.000 0.978 555 F CB 1.280 40.278 39.000 -0.003 0.000 1.378 555 F HN 0.437 nan 8.300 nan 0.000 0.495 556 S N -1.261 114.514 115.700 0.124 0.000 2.612 556 S HA 0.206 4.676 4.470 -0.000 0.000 0.278 556 S C -0.529 174.159 174.600 0.147 0.000 1.082 556 S CA -0.129 58.071 58.200 -0.002 0.000 1.185 556 S CB 0.412 63.612 63.200 0.001 0.000 1.077 556 S HN 0.643 nan 8.310 nan 0.000 0.585 557 Q N 1.418 121.382 119.800 0.273 0.000 2.340 557 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 557 Q C -0.744 175.398 176.000 0.236 0.000 1.031 557 Q CA -0.344 55.580 55.803 0.203 0.000 0.804 557 Q CB 2.617 31.417 28.738 0.104 0.000 1.286 557 Q HN 0.141 nan 8.270 nan 0.000 0.448 558 V N 2.153 122.172 119.914 0.175 0.000 2.763 558 V HA 0.105 4.225 4.120 -0.000 0.000 0.306 558 V C -0.715 175.360 176.094 -0.032 0.000 1.059 558 V CA 0.753 63.075 62.300 0.036 0.000 1.138 558 V CB 1.106 32.962 31.823 0.054 0.000 0.940 558 V HN 0.837 nan 8.190 nan 0.000 0.489 559 D N 5.528 125.860 120.400 -0.113 0.000 2.517 559 D HA 0.242 4.882 4.640 -0.000 0.000 0.263 559 D C -0.245 175.986 176.300 -0.115 0.000 1.233 559 D CA -0.405 53.539 54.000 -0.092 0.000 0.849 559 D CB 0.239 40.991 40.800 -0.080 0.000 1.261 559 D HN 0.547 nan 8.370 nan 0.000 0.516 560 L N 1.998 123.151 121.223 -0.118 0.000 2.601 560 L HA 0.226 4.566 4.340 -0.000 0.000 0.277 560 L C 1.843 178.626 176.870 -0.145 0.000 1.219 560 L CA 0.953 55.696 54.840 -0.161 0.000 0.915 560 L CB 0.295 42.209 42.059 -0.241 0.000 1.160 560 L HN 0.702 nan 8.230 nan 0.000 0.494 561 G N 2.336 111.058 108.800 -0.131 0.000 2.189 561 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 561 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 561 G C 0.406 175.262 174.900 -0.074 0.000 0.975 561 G CA 0.094 45.135 45.100 -0.097 0.000 0.644 561 G HN 1.084 nan 8.290 nan 0.000 0.537 562 G N -2.307 106.446 108.800 -0.079 0.000 2.630 562 G HA2 0.693 4.652 3.960 -0.000 0.000 0.296 562 G HA3 0.693 4.652 3.960 -0.000 0.000 0.296 562 G C 0.332 175.191 174.900 -0.069 0.000 1.285 562 G CA -0.188 44.873 45.100 -0.064 0.000 0.958 562 G HN 0.922 nan 8.290 nan 0.000 0.479 563 R N -0.811 119.658 120.500 -0.052 0.000 3.332 563 R HA -0.172 4.168 4.340 -0.000 0.000 0.263 563 R C 1.238 177.503 176.300 -0.057 0.000 1.053 563 R CA 0.366 56.436 56.100 -0.049 0.000 0.705 563 R CB -1.892 28.375 30.300 -0.054 0.000 1.166 563 R HN 0.310 nan 8.270 nan 0.000 0.427 564 V N -0.211 119.674 119.914 -0.047 0.000 2.828 564 V HA -0.265 3.855 4.120 -0.000 0.000 0.260 564 V C 2.187 178.257 176.094 -0.041 0.000 1.101 564 V CA 1.779 64.052 62.300 -0.044 0.000 1.123 564 V CB -0.314 31.491 31.823 -0.030 0.000 0.704 564 V HN 0.401 nan 8.190 nan 0.000 0.493 565 M N -1.104 118.476 119.600 -0.033 0.000 2.561 565 M HA 0.127 4.607 4.480 -0.000 0.000 0.238 565 M C 1.508 177.791 176.300 -0.028 0.000 1.131 565 M CA 0.717 56.002 55.300 -0.026 0.000 1.046 565 M CB -0.490 32.102 32.600 -0.014 0.000 1.532 565 M HN 0.198 nan 8.290 nan 0.000 0.497 566 K N 0.115 120.493 120.400 -0.037 0.000 2.367 566 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 566 K C 0.512 177.078 176.600 -0.057 0.000 1.027 566 K CA 0.030 56.305 56.287 -0.020 0.000 1.075 566 K CB 0.894 33.389 32.500 -0.010 0.000 0.845 566 K HN 0.216 nan 8.250 nan 0.000 0.529 567 I N 2.408 122.922 120.570 -0.094 0.000 2.396 567 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 567 I C -0.583 175.423 176.117 -0.186 0.000 0.999 567 I CA -0.431 60.788 61.300 -0.134 0.000 1.310 567 I CB 0.692 38.636 38.000 -0.094 0.000 1.404 567 I HN 0.033 nan 8.210 nan 0.000 0.496 568 N N 4.029 122.493 118.700 -0.393 0.000 2.458 568 N HA 0.580 5.320 4.740 -0.000 0.000 0.271 568 N C -1.128 174.245 175.510 -0.228 0.000 1.210 568 N CA -0.266 52.513 53.050 -0.453 0.000 0.978 568 N CB 1.027 38.901 38.487 -1.022 0.000 1.206 568 N HN 0.466 nan 8.380 nan 0.000 0.536 569 T N 0.403 114.941 114.554 -0.027 0.000 3.355 569 T HA 0.305 4.655 4.350 -0.000 0.000 0.324 569 T C -1.197 173.617 174.700 0.190 0.000 0.932 569 T CA -0.496 61.683 62.100 0.132 0.000 1.032 569 T CB 0.909 69.828 68.868 0.086 0.000 1.027 569 T HN 0.297 nan 8.240 nan 0.000 0.456 570 E N 1.464 121.847 120.200 0.305 0.000 2.256 570 E HA 0.775 5.125 4.350 -0.000 0.000 0.267 570 E C -1.139 175.588 176.600 0.211 0.000 0.892 570 E CA -0.726 55.818 56.400 0.239 0.000 0.775 570 E CB 1.865 31.724 29.700 0.264 0.000 1.207 570 E HN 0.369 nan 8.360 nan 0.000 0.420 571 V N 3.931 123.941 119.914 0.161 0.000 2.524 571 V HA 0.545 4.665 4.120 -0.000 0.000 0.297 571 V C -0.423 175.745 176.094 0.123 0.000 1.035 571 V CA -0.951 61.444 62.300 0.158 0.000 0.867 571 V CB 1.340 33.272 31.823 0.183 0.000 1.004 571 V HN 0.484 nan 8.190 nan 0.000 0.426 572 R N 2.242 122.795 120.500 0.090 0.000 2.856 572 R HA 0.880 5.220 4.340 -0.000 0.000 0.258 572 R C -0.202 176.057 176.300 -0.068 0.000 1.066 572 R CA -0.624 55.499 56.100 0.038 0.000 1.045 572 R CB 2.168 32.492 30.300 0.041 0.000 1.178 572 R HN 0.852 nan 8.270 nan 0.000 0.499 573 S N -0.152 115.458 115.700 -0.150 0.000 2.564 573 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 573 S C -0.815 173.645 174.600 -0.232 0.000 1.124 573 S CA -0.909 57.022 58.200 -0.448 0.000 0.869 573 S CB 1.491 64.262 63.200 -0.715 0.000 1.105 573 S HN 0.452 nan 8.310 nan 0.000 0.472 574 F N -0.533 119.179 119.950 -0.396 0.000 2.576 574 F HA 0.904 5.431 4.527 -0.000 0.000 0.313 574 F C 0.602 176.191 175.800 -0.351 0.000 1.078 574 F CA -0.740 57.054 58.000 -0.342 0.000 0.921 574 F CB 0.387 39.137 39.000 -0.417 0.000 1.232 574 F HN 0.991 nan 8.300 nan 0.000 0.459 575 G N 1.564 110.383 108.800 0.031 0.000 3.748 575 G HA2 0.137 4.097 3.960 -0.000 0.000 0.279 575 G HA3 0.137 4.097 3.960 -0.000 0.000 0.279 575 G C -2.496 172.362 174.900 -0.070 0.000 1.302 575 G CA -0.778 44.320 45.100 -0.003 0.000 0.919 575 G HN 0.748 nan 8.290 nan 0.000 0.638 576 P HA 0.186 nan 4.420 nan 0.000 0.268 576 P C -0.077 177.198 177.300 -0.043 0.000 1.204 576 P CA 0.113 63.188 63.100 -0.042 0.000 0.768 576 P CB 0.930 32.631 31.700 0.001 0.000 0.842 577 V N 0.890 120.749 119.914 -0.090 0.000 2.384 577 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 577 V C 1.124 177.181 176.094 -0.062 0.000 1.020 577 V CA -0.211 62.048 62.300 -0.068 0.000 0.850 577 V CB 0.963 32.717 31.823 -0.115 0.000 0.987 577 V HN 0.639 nan 8.190 nan 0.000 0.436 578 S N 3.546 119.229 115.700 -0.029 0.000 2.527 578 S HA 0.265 4.735 4.470 -0.000 0.000 0.227 578 S C 1.034 175.609 174.600 -0.042 0.000 1.059 578 S CA -0.428 57.748 58.200 -0.041 0.000 0.919 578 S CB 0.033 63.220 63.200 -0.022 0.000 0.805 578 S HN 0.670 nan 8.310 nan 0.000 0.500 579 R N 2.460 122.947 120.500 -0.022 0.000 2.827 579 R HA 0.255 4.595 4.340 -0.000 0.000 0.269 579 R C 0.764 177.046 176.300 -0.030 0.000 1.048 579 R CA -0.011 56.069 56.100 -0.033 0.000 1.173 579 R CB -0.096 30.193 30.300 -0.019 0.000 1.070 579 R HN 0.357 nan 8.270 nan 0.000 0.498 580 N N -0.108 118.557 118.700 -0.058 0.000 2.205 580 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 580 N C 1.023 176.517 175.510 -0.026 0.000 1.015 580 N CA 1.471 54.494 53.050 -0.044 0.000 0.862 580 N CB 0.075 38.512 38.487 -0.082 0.000 0.986 580 N HN 0.670 nan 8.380 nan 0.000 0.429 581 G N -1.214 107.577 108.800 -0.015 0.000 2.782 581 G HA2 0.604 4.564 3.960 -0.000 0.000 0.304 581 G HA3 0.604 4.564 3.960 -0.000 0.000 0.304 581 G C -1.668 172.965 174.900 -0.445 0.000 1.315 581 G CA -0.640 44.121 45.100 -0.566 0.000 0.791 581 G HN 0.128 nan 8.290 nan 0.000 0.519 582 F N -2.700 116.771 119.950 -0.799 0.000 2.770 582 F HA 0.724 5.251 4.527 -0.000 0.000 0.313 582 F C -2.371 173.198 175.800 -0.385 0.000 1.154 582 F CA -2.182 55.618 58.000 -0.335 0.000 0.923 582 F CB 0.867 39.841 39.000 -0.043 0.000 1.301 582 F HN 0.501 nan 8.300 nan 0.000 0.449 583 Y N 1.926 122.436 120.300 0.350 0.000 2.429 583 Y HA 0.757 5.307 4.550 -0.000 0.000 0.342 583 Y C -0.373 175.798 175.900 0.451 0.000 1.004 583 Y CA -1.078 57.210 58.100 0.314 0.000 1.075 583 Y CB 1.938 40.609 38.460 0.352 0.000 1.214 583 Y HN 0.569 nan 8.280 nan 0.000 0.455 584 L N 2.658 124.078 121.223 0.330 0.000 2.344 584 L HA 0.932 5.272 4.340 -0.000 0.000 0.272 584 L C -0.307 176.387 176.870 -0.293 0.000 1.035 584 L CA -1.104 53.740 54.840 0.007 0.000 0.807 584 L CB 1.657 43.616 42.059 -0.167 0.000 1.237 584 L HN 0.762 nan 8.230 nan 0.000 0.442 585 A N 1.861 124.289 122.820 -0.653 0.000 2.455 585 A HA 0.792 5.112 4.320 -0.000 0.000 0.300 585 A C -1.460 175.588 177.584 -0.894 0.000 1.040 585 A CA -0.373 51.213 52.037 -0.752 0.000 0.697 585 A CB 1.035 19.370 19.000 -1.108 0.000 1.265 585 A HN 0.456 nan 8.150 nan 0.000 0.407 586 F N 1.195 120.914 119.950 -0.386 0.000 2.426 586 F HA 0.534 5.061 4.527 -0.000 0.000 0.348 586 F C 0.503 176.089 175.800 -0.357 0.000 1.124 586 F CA -0.260 57.540 58.000 -0.335 0.000 1.008 586 F CB 2.094 40.819 39.000 -0.457 0.000 1.139 586 F HN 0.670 nan 8.300 nan 0.000 0.452 587 Q N 3.292 122.970 119.800 -0.204 0.000 2.325 587 Q HA 0.312 4.652 4.340 -0.000 0.000 0.262 587 Q C -1.538 174.442 176.000 -0.033 0.000 0.968 587 Q CA -0.746 54.849 55.803 -0.346 0.000 0.877 587 Q CB 1.621 29.896 28.738 -0.772 0.000 1.253 587 Q HN 0.706 nan 8.270 nan 0.000 0.448 588 D N 3.103 123.531 120.400 0.047 0.000 2.217 588 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 588 D C -1.439 174.744 176.300 -0.195 0.000 1.008 588 D CA -0.370 53.480 54.000 -0.250 0.000 0.914 588 D CB 0.699 41.239 40.800 -0.433 0.000 1.182 588 D HN 0.560 nan 8.370 nan 0.000 0.451 589 Y N 0.923 121.210 120.300 -0.022 0.000 2.813 589 Y HA 0.561 5.111 4.550 -0.000 0.000 0.269 589 Y C 0.520 176.399 175.900 -0.035 0.000 0.963 589 Y CA -0.696 57.396 58.100 -0.013 0.000 1.147 589 Y CB 0.523 38.999 38.460 0.027 0.000 1.174 589 Y HN 0.551 nan 8.280 nan 0.000 0.606 590 G N -0.896 107.892 108.800 -0.019 0.000 2.336 590 G HA2 0.010 3.970 3.960 -0.000 0.000 0.194 590 G HA3 0.010 3.970 3.960 -0.000 0.000 0.194 590 G C 0.515 175.365 174.900 -0.084 0.000 0.999 590 G CA -0.228 44.858 45.100 -0.024 0.000 0.669 590 G HN 1.050 nan 8.290 nan 0.000 0.482 591 G N -1.090 107.627 108.800 -0.138 0.000 2.537 591 G HA2 0.469 4.429 3.960 -0.000 0.000 0.297 591 G HA3 0.469 4.429 3.960 -0.000 0.000 0.297 591 G C 0.042 174.838 174.900 -0.173 0.000 1.310 591 G CA 0.168 45.194 45.100 -0.123 0.000 1.027 591 G HN 1.119 nan 8.290 nan 0.000 0.505 592 c N 1.625 120.149 118.600 -0.127 0.000 2.816 592 c HA 0.699 5.269 4.570 -0.000 0.000 0.255 592 c C 0.321 174.361 174.090 -0.084 0.000 1.141 592 c CA -0.907 55.343 56.329 -0.132 0.000 1.554 592 c CB -2.232 40.217 42.510 -0.103 0.000 1.778 592 c HN 0.643 nan 8.230 nan 0.000 0.429 593 M N 2.459 121.993 119.600 -0.110 0.000 2.861 593 M HA 0.809 5.289 4.480 -0.000 0.000 0.294 593 M C -0.445 175.877 176.300 0.036 0.000 1.185 593 M CA -0.319 54.990 55.300 0.015 0.000 0.809 593 M CB 1.818 34.443 32.600 0.042 0.000 1.722 593 M HN 0.322 nan 8.290 nan 0.000 0.496 594 S N 0.663 116.460 115.700 0.162 0.000 2.603 594 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 594 S C -1.846 172.890 174.600 0.226 0.000 1.168 594 S CA -0.757 57.555 58.200 0.186 0.000 0.963 594 S CB 1.583 64.881 63.200 0.163 0.000 1.078 594 S HN 0.757 nan 8.310 nan 0.000 0.477 595 L N 7.155 128.503 121.223 0.208 0.000 2.302 595 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 595 L C 0.953 177.876 176.870 0.089 0.000 1.090 595 L CA -0.254 54.648 54.840 0.103 0.000 0.866 595 L CB -0.016 41.970 42.059 -0.120 0.000 1.244 595 L HN 0.812 nan 8.230 nan 0.000 0.435 596 I N 3.292 123.935 120.570 0.122 0.000 2.252 596 I HA 0.004 4.174 4.170 -0.000 0.000 0.245 596 I C 1.001 177.147 176.117 0.048 0.000 1.102 596 I CA 1.101 62.441 61.300 0.067 0.000 1.385 596 I CB -0.934 37.108 38.000 0.071 0.000 1.064 596 I HN 0.688 nan 8.210 nan 0.000 0.414 597 A N -0.189 122.686 122.820 0.091 0.000 2.589 597 A HA 0.663 4.983 4.320 -0.000 0.000 0.296 597 A C -1.248 176.430 177.584 0.157 0.000 1.062 597 A CA -0.402 51.698 52.037 0.104 0.000 0.686 597 A CB 1.750 20.811 19.000 0.101 0.000 1.282 597 A HN -0.163 nan 8.150 nan 0.000 0.404 598 V N 1.129 121.170 119.914 0.213 0.000 2.760 598 V HA 0.777 4.897 4.120 -0.000 0.000 0.309 598 V C -0.213 176.059 176.094 0.297 0.000 1.077 598 V CA -0.550 61.916 62.300 0.278 0.000 0.910 598 V CB 1.997 34.052 31.823 0.387 0.000 1.008 598 V HN 0.978 nan 8.190 nan 0.000 0.424 599 R N 3.279 123.953 120.500 0.291 0.000 2.575 599 R HA 0.650 4.990 4.340 -0.000 0.000 0.292 599 R C -1.715 174.765 176.300 0.300 0.000 1.246 599 R CA -0.306 55.975 56.100 0.302 0.000 0.973 599 R CB 1.761 32.244 30.300 0.304 0.000 1.187 599 R HN 0.553 nan 8.270 nan 0.000 0.478 600 V N 5.883 125.954 119.914 0.262 0.000 2.649 600 V HA 0.570 4.690 4.120 -0.000 0.000 0.292 600 V C -0.141 176.103 176.094 0.250 0.000 1.055 600 V CA 0.081 62.486 62.300 0.176 0.000 1.023 600 V CB 0.740 32.720 31.823 0.262 0.000 0.992 600 V HN 0.698 nan 8.190 nan 0.000 0.480 601 F N 3.353 123.391 119.950 0.147 0.000 2.858 601 F HA 0.746 5.273 4.527 -0.000 0.000 0.319 601 F C -1.430 174.474 175.800 0.173 0.000 1.166 601 F CA -1.949 56.109 58.000 0.097 0.000 0.899 601 F CB 1.310 40.315 39.000 0.007 0.000 1.332 601 F HN 0.516 nan 8.300 nan 0.000 0.461 602 Y N -0.314 120.271 120.300 0.475 0.000 2.581 602 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 602 Y C -1.109 175.002 175.900 0.352 0.000 1.036 602 Y CA -1.858 56.447 58.100 0.341 0.000 1.042 602 Y CB 1.651 40.193 38.460 0.138 0.000 1.289 602 Y HN 0.986 nan 8.280 nan 0.000 0.471 603 R N 3.181 123.978 120.500 0.496 0.000 2.215 603 R HA 0.361 4.701 4.340 -0.000 0.000 0.336 603 R C -1.011 175.468 176.300 0.298 0.000 0.996 603 R CA -0.817 55.434 56.100 0.252 0.000 0.847 603 R CB 0.639 31.038 30.300 0.166 0.000 1.127 603 R HN 0.749 nan 8.270 nan 0.000 0.465 604 K N 3.358 123.877 120.400 0.199 0.000 2.270 604 K HA 0.169 4.488 4.320 -0.000 0.000 0.276 604 K C -1.150 175.518 176.600 0.113 0.000 1.023 604 K CA 0.250 56.671 56.287 0.222 0.000 0.955 604 K CB 0.504 33.098 32.500 0.155 0.000 0.975 604 K HN 0.766 nan 8.250 nan 0.000 0.471 605 C N 4.980 124.339 119.300 0.099 0.000 2.693 605 C HA -0.034 4.426 4.460 -0.000 0.000 0.296 605 C C -1.933 173.088 174.990 0.051 0.000 0.793 605 C CA -0.640 58.412 59.018 0.056 0.000 2.809 605 C CB -1.577 26.183 27.740 0.033 0.000 1.583 605 C HN 0.846 nan 8.230 nan 0.000 0.407 606 P HA 0.239 nan 4.420 nan 0.000 0.261 606 P C 0.481 177.795 177.300 0.023 0.000 1.650 606 P CA 0.822 63.942 63.100 0.033 0.000 0.846 606 P CB 0.175 31.883 31.700 0.013 0.000 1.758 607 R N 0.000 120.513 120.500 0.022 0.000 2.786 607 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 607 R CA 0.000 56.108 56.100 0.013 0.000 0.921 607 R CB 0.000 30.307 30.300 0.011 0.000 0.687 607 R HN 0.000 nan 8.270 nan 0.000 0.535