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 3no8_1_B DATA FIRST_RESID 370 DATA SEQUENCE KECSINRFQQ VESRWGYSGT SDRIRFSVNK RIFVVGFGLY GSIHGPTDYQ DATA SEQUENCE VNIQIIHTDS NTVLGQNDTG FSCDGSASTF RVMFKEPVEV LPNVNYTACA DATA SEQUENCE TLKGPDSHYG TKGMRKVTHE SPTTGAKTCF TFCYAAGNNN GTSVEDGQIP DATA SEQUENCE EVIFYTE 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 370 K HA 0.000 nan 4.320 nan 0.000 0.191 370 K C 0.000 176.659 176.600 0.098 0.000 0.988 370 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 370 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 371 E N 1.631 121.921 120.200 0.151 0.000 2.351 371 E HA 0.341 4.689 4.350 -0.005 0.000 0.266 371 E C -0.344 176.168 176.600 -0.146 0.000 1.031 371 E CA -0.137 56.320 56.400 0.096 0.000 0.911 371 E CB 0.276 30.011 29.700 0.058 0.000 0.986 371 E HN 0.654 nan 8.360 nan 0.000 0.446 372 C N 3.332 122.370 119.300 -0.437 0.000 2.667 372 C HA 0.682 5.139 4.460 -0.005 0.000 0.323 372 C C -0.194 174.352 174.990 -0.741 0.000 1.214 372 C CA -0.642 57.954 59.018 -0.703 0.000 1.721 372 C CB 1.324 28.252 27.740 -1.354 0.000 2.275 372 C HN 0.830 nan 8.230 nan 0.000 0.491 373 S N 1.132 116.595 115.700 -0.395 0.000 2.595 373 S HA 0.863 5.330 4.470 -0.005 0.000 0.281 373 S C -1.228 173.390 174.600 0.030 0.000 1.117 373 S CA -0.573 57.540 58.200 -0.145 0.000 0.873 373 S CB 1.490 64.619 63.200 -0.119 0.000 1.108 373 S HN 0.803 nan 8.310 nan 0.000 0.477 374 I N 1.657 122.238 120.570 0.018 0.000 2.722 374 I HA 0.501 4.668 4.170 -0.005 0.000 0.295 374 I C -1.746 174.254 176.117 -0.194 0.000 1.161 374 I CA -0.572 60.663 61.300 -0.109 0.000 1.032 374 I CB 2.115 39.907 38.000 -0.346 0.000 1.244 374 I HN 0.837 nan 8.210 nan 0.000 0.421 375 N N 6.430 125.020 118.700 -0.182 0.000 2.399 375 N HA 0.323 5.060 4.740 -0.005 0.000 0.280 375 N C 0.159 175.495 175.510 -0.291 0.000 1.008 375 N CA -0.625 52.292 53.050 -0.222 0.000 0.894 375 N CB 1.724 40.132 38.487 -0.132 0.000 1.273 375 N HN 0.715 nan 8.380 nan 0.000 0.486 376 R N 2.253 122.423 120.500 -0.550 0.000 2.310 376 R HA 0.153 4.491 4.340 -0.005 0.000 0.202 376 R C -0.542 175.354 176.300 -0.674 0.000 0.933 376 R CA 0.259 55.917 56.100 -0.738 0.000 1.054 376 R CB -0.143 29.314 30.300 -1.406 0.000 0.985 376 R HN 0.174 nan 8.270 nan 0.000 0.489 377 F N 1.453 121.306 119.950 -0.162 0.000 2.450 377 F HA 0.361 4.885 4.527 -0.005 0.000 0.332 377 F C 1.280 177.042 175.800 -0.063 0.000 1.093 377 F CA -1.051 56.895 58.000 -0.090 0.000 1.003 377 F CB 2.032 41.013 39.000 -0.032 0.000 1.151 377 F HN -0.173 nan 8.300 nan 0.000 0.474 378 Q N 0.470 120.356 119.800 0.144 0.000 2.402 378 Q HA 0.056 4.394 4.340 -0.005 0.000 0.206 378 Q C 0.094 176.114 176.000 0.034 0.000 0.919 378 Q CA 0.376 56.216 55.803 0.061 0.000 0.923 378 Q CB 0.895 29.655 28.738 0.037 0.000 1.048 378 Q HN 0.686 nan 8.270 nan 0.000 0.515 379 Q N -0.008 119.805 119.800 0.021 0.000 2.435 379 Q HA 0.460 4.797 4.340 -0.005 0.000 0.282 379 Q C -1.921 173.969 176.000 -0.182 0.000 1.020 379 Q CA -0.552 55.211 55.803 -0.067 0.000 0.820 379 Q CB 2.370 31.065 28.738 -0.071 0.000 1.436 379 Q HN -0.025 nan 8.270 nan 0.000 0.395 380 V N 2.496 122.268 119.914 -0.236 0.000 2.604 380 V HA 0.583 4.700 4.120 -0.005 0.000 0.305 380 V C -0.464 175.380 176.094 -0.417 0.000 1.043 380 V CA -0.600 61.450 62.300 -0.417 0.000 0.888 380 V CB 1.745 33.377 31.823 -0.318 0.000 0.995 380 V HN 0.792 nan 8.190 nan 0.000 0.429 381 E N 1.508 121.301 120.200 -0.677 0.000 2.458 381 E HA 0.695 5.043 4.350 -0.005 0.000 0.250 381 E C -0.865 175.467 176.600 -0.446 0.000 0.883 381 E CA -0.660 55.414 56.400 -0.543 0.000 0.868 381 E CB 2.064 31.377 29.700 -0.645 0.000 1.593 381 E HN 0.615 nan 8.360 nan 0.000 0.410 382 S N -0.078 115.508 115.700 -0.190 0.000 2.548 382 S HA 0.687 5.154 4.470 -0.005 0.000 0.276 382 S C -1.154 173.560 174.600 0.189 0.000 1.129 382 S CA -0.768 57.410 58.200 -0.036 0.000 0.931 382 S CB 1.170 64.244 63.200 -0.210 0.000 1.068 382 S HN 0.552 nan 8.310 nan 0.000 0.480 383 R N 3.092 123.731 120.500 0.233 0.000 2.808 383 R HA 0.570 4.907 4.340 -0.005 0.000 0.272 383 R C -1.638 174.762 176.300 0.167 0.000 0.995 383 R CA -1.023 55.175 56.100 0.162 0.000 0.917 383 R CB 1.015 31.317 30.300 0.004 0.000 1.217 383 R HN 0.650 nan 8.270 nan 0.000 0.471 384 W N 1.769 122.996 121.300 -0.123 0.000 2.702 384 W HA 0.583 5.240 4.660 -0.005 0.000 0.331 384 W C -1.088 175.170 176.519 -0.433 0.000 1.049 384 W CA -0.685 56.469 57.345 -0.319 0.000 1.230 384 W CB 2.425 31.735 29.460 -0.249 0.000 1.408 384 W HN 0.945 nan 8.180 nan 0.000 0.492 385 G N 2.982 111.378 108.800 -0.673 0.000 2.441 385 G HA2 0.620 4.577 3.960 -0.005 0.000 0.334 385 G HA3 0.620 4.577 3.960 -0.005 0.000 0.334 385 G C -2.466 171.923 174.900 -0.852 0.000 1.161 385 G CA -0.402 44.346 45.100 -0.586 0.000 0.935 385 G HN 0.422 nan 8.290 nan 0.000 0.488 386 Y N -0.081 120.236 120.300 0.028 0.000 2.346 386 Y HA 0.416 4.964 4.550 -0.004 0.000 0.332 386 Y C 0.695 176.614 175.900 0.032 0.000 0.985 386 Y CA -0.973 57.165 58.100 0.063 0.000 1.112 386 Y CB 2.632 41.191 38.460 0.165 0.000 1.170 386 Y HN 0.573 nan 8.280 nan 0.000 0.447 387 S N -0.265 115.512 115.700 0.129 0.000 2.819 387 S HA 0.515 4.982 4.470 -0.005 0.000 0.249 387 S C 1.124 175.775 174.600 0.086 0.000 1.030 387 S CA 0.120 58.368 58.200 0.079 0.000 1.052 387 S CB 0.505 63.714 63.200 0.014 0.000 1.017 387 S HN 1.327 nan 8.310 nan 0.000 0.576 388 G N 0.864 109.741 108.800 0.127 0.000 2.255 388 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.196 388 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.196 388 G C 0.093 175.057 174.900 0.107 0.000 0.998 388 G CA -0.144 45.020 45.100 0.107 0.000 0.656 388 G HN 0.556 nan 8.290 nan 0.000 0.490 389 T N 2.366 116.984 114.554 0.107 0.000 2.907 389 T HA 0.517 4.864 4.350 -0.005 0.000 0.298 389 T C 0.849 175.641 174.700 0.153 0.000 1.017 389 T CA 0.546 62.708 62.100 0.102 0.000 1.118 389 T CB 1.435 70.344 68.868 0.068 0.000 0.948 389 T HN 1.088 nan 8.240 nan 0.000 0.531 390 S N 2.926 118.708 115.700 0.136 0.000 2.528 390 S HA 0.155 4.622 4.470 -0.005 0.000 0.277 390 S C -0.281 174.428 174.600 0.183 0.000 1.297 390 S CA -0.994 57.301 58.200 0.159 0.000 1.052 390 S CB 0.380 63.657 63.200 0.129 0.000 0.917 390 S HN 0.580 nan 8.310 nan 0.000 0.492 391 D N 2.812 123.353 120.400 0.234 0.000 2.383 391 D HA 0.245 4.882 4.640 -0.005 0.000 0.252 391 D C 0.176 176.564 176.300 0.147 0.000 1.166 391 D CA 0.347 54.488 54.000 0.234 0.000 0.879 391 D CB 0.636 41.609 40.800 0.288 0.000 1.164 391 D HN 0.545 nan 8.370 nan 0.000 0.462 392 R N 1.413 121.984 120.500 0.117 0.000 2.795 392 R HA 0.729 5.066 4.340 -0.005 0.000 0.275 392 R C -0.913 175.428 176.300 0.067 0.000 0.981 392 R CA -0.934 55.212 56.100 0.076 0.000 0.917 392 R CB 2.187 32.519 30.300 0.053 0.000 1.202 392 R HN 0.327 nan 8.270 nan 0.000 0.469 393 I N 0.365 120.983 120.570 0.079 0.000 2.775 393 I HA 0.351 4.519 4.170 -0.005 0.000 0.295 393 I C -1.090 175.151 176.117 0.205 0.000 1.287 393 I CA -0.520 60.859 61.300 0.133 0.000 1.029 393 I CB 2.077 40.161 38.000 0.140 0.000 1.282 393 I HN 0.504 nan 8.210 nan 0.000 0.426 394 R N 5.782 126.402 120.500 0.200 0.000 2.532 394 R HA 0.814 5.151 4.340 -0.005 0.000 0.272 394 R C -1.261 175.221 176.300 0.304 0.000 1.032 394 R CA -0.434 55.778 56.100 0.187 0.000 1.089 394 R CB 1.312 31.646 30.300 0.056 0.000 1.098 394 R HN 0.579 nan 8.270 nan 0.000 0.526 395 F N -1.880 118.070 119.950 -0.001 0.000 2.741 395 F HA 0.668 5.192 4.527 -0.006 0.000 0.313 395 F C -1.239 174.499 175.800 -0.103 0.000 1.153 395 F CA -0.898 56.997 58.000 -0.174 0.000 0.931 395 F CB 1.480 40.263 39.000 -0.363 0.000 1.335 395 F HN 0.582 nan 8.300 nan 0.000 0.460 396 S N 0.802 116.416 115.700 -0.144 0.000 2.656 396 S HA 0.843 5.310 4.470 -0.005 0.000 0.273 396 S C -2.041 172.459 174.600 -0.168 0.000 1.168 396 S CA -0.580 57.505 58.200 -0.192 0.000 0.817 396 S CB 1.478 64.563 63.200 -0.192 0.000 1.146 396 S HN 1.711 nan 8.310 nan 0.000 0.475 397 V N 1.435 121.202 119.914 -0.244 0.000 2.925 397 V HA 0.520 4.637 4.120 -0.005 0.000 0.311 397 V C -0.291 175.643 176.094 -0.267 0.000 1.104 397 V CA -0.688 61.352 62.300 -0.434 0.000 0.954 397 V CB 2.106 33.472 31.823 -0.761 0.000 1.022 397 V HN 1.121 nan 8.190 nan 0.000 0.427 398 N N 3.555 122.116 118.700 -0.231 0.000 2.461 398 N HA 0.183 4.921 4.740 -0.005 0.000 0.188 398 N C -0.054 175.390 175.510 -0.111 0.000 1.134 398 N CA 0.982 53.953 53.050 -0.132 0.000 0.878 398 N CB -0.070 38.367 38.487 -0.083 0.000 0.972 398 N HN 0.868 nan 8.380 nan 0.000 0.456 399 K N 0.459 120.769 120.400 -0.148 0.000 2.477 399 K HA 0.488 4.805 4.320 -0.005 0.000 0.255 399 K C -0.628 175.899 176.600 -0.121 0.000 0.952 399 K CA -0.973 55.257 56.287 -0.095 0.000 0.826 399 K CB 1.066 33.541 32.500 -0.041 0.000 1.331 399 K HN 0.223 nan 8.250 nan 0.000 0.437 400 R N 1.760 122.211 120.500 -0.082 0.000 2.473 400 R HA 0.229 4.566 4.340 -0.005 0.000 0.315 400 R C 0.293 176.537 176.300 -0.094 0.000 0.972 400 R CA 0.481 56.512 56.100 -0.115 0.000 1.047 400 R CB -0.844 29.409 30.300 -0.079 0.000 0.932 400 R HN 0.729 nan 8.270 nan 0.000 0.411 401 I N 0.436 120.897 120.570 -0.181 0.000 3.206 401 I HA 0.551 4.718 4.170 -0.005 0.000 0.313 401 I C -1.283 174.671 176.117 -0.272 0.000 1.103 401 I CA -1.285 59.987 61.300 -0.045 0.000 0.985 401 I CB 1.920 39.929 38.000 0.016 0.000 1.240 401 I HN 0.300 nan 8.210 nan 0.000 0.464 402 F N 2.519 122.545 119.950 0.125 0.000 2.427 402 F HA 0.534 5.060 4.527 -0.001 0.000 0.348 402 F C -0.077 175.749 175.800 0.044 0.000 1.125 402 F CA -0.813 57.234 58.000 0.077 0.000 0.989 402 F CB 1.917 41.011 39.000 0.156 0.000 1.165 402 F HN 0.112 nan 8.300 nan 0.000 0.442 403 V N 4.855 124.834 119.914 0.109 0.000 2.498 403 V HA 0.142 4.259 4.120 -0.005 0.000 0.279 403 V C 0.471 176.608 176.094 0.071 0.000 1.048 403 V CA 0.008 62.378 62.300 0.116 0.000 0.967 403 V CB 1.598 33.503 31.823 0.137 0.000 0.988 403 V HN 0.728 nan 8.190 nan 0.000 0.473 404 V N 3.534 123.454 119.914 0.009 0.000 3.635 404 V HA 0.576 4.693 4.120 -0.005 0.000 0.266 404 V C 0.801 176.888 176.094 -0.013 0.000 1.316 404 V CA 1.120 63.396 62.300 -0.040 0.000 1.060 404 V CB 0.327 31.957 31.823 -0.320 0.000 0.820 404 V HN 1.075 nan 8.190 nan 0.000 0.447 405 G N -0.557 108.176 108.800 -0.111 0.000 2.317 405 G HA2 0.403 4.360 3.960 -0.005 0.000 0.293 405 G HA3 0.403 4.360 3.960 -0.005 0.000 0.293 405 G C -1.995 172.671 174.900 -0.390 0.000 1.287 405 G CA -0.578 44.226 45.100 -0.494 0.000 0.850 405 G HN -0.129 nan 8.290 nan 0.000 0.515 406 F N -0.096 119.718 119.950 -0.227 0.000 2.577 406 F HA 0.768 5.294 4.527 -0.003 0.000 0.318 406 F C 0.805 176.458 175.800 -0.245 0.000 1.065 406 F CA -0.772 57.113 58.000 -0.192 0.000 0.929 406 F CB 2.182 41.076 39.000 -0.176 0.000 1.237 406 F HN 0.737 nan 8.300 nan 0.000 0.468 407 G N 1.913 110.690 108.800 -0.037 0.000 2.332 407 G HA2 0.664 4.621 3.960 -0.005 0.000 0.310 407 G HA3 0.664 4.621 3.960 -0.005 0.000 0.310 407 G C -1.321 173.407 174.900 -0.287 0.000 1.123 407 G CA -0.514 44.463 45.100 -0.205 0.000 0.873 407 G HN 0.517 nan 8.290 nan 0.000 0.460 408 L N 0.983 121.984 121.223 -0.371 0.000 2.354 408 L HA 0.418 4.755 4.340 -0.005 0.000 0.264 408 L C -0.854 175.862 176.870 -0.258 0.000 1.008 408 L CA -1.240 53.378 54.840 -0.370 0.000 0.819 408 L CB 2.054 43.867 42.059 -0.410 0.000 1.339 408 L HN 0.416 nan 8.230 nan 0.000 0.420 409 Y N 0.435 120.749 120.300 0.024 0.000 2.336 409 Y HA 0.485 5.032 4.550 -0.004 0.000 0.331 409 Y C 0.915 177.001 175.900 0.311 0.000 1.211 409 Y CA 0.099 58.303 58.100 0.173 0.000 1.346 409 Y CB 1.073 39.602 38.460 0.114 0.000 1.271 409 Y HN 0.620 nan 8.280 nan 0.000 0.538 410 G N 0.093 109.314 108.800 0.701 0.000 3.107 410 G HA2 0.363 4.320 3.960 -0.005 0.000 0.232 410 G HA3 0.363 4.320 3.960 -0.005 0.000 0.232 410 G C -0.650 174.596 174.900 0.577 0.000 1.339 410 G CA -0.879 44.537 45.100 0.526 0.000 1.033 410 G HN 0.546 nan 8.290 nan 0.000 0.567 411 S N -1.130 114.870 115.700 0.500 0.000 2.573 411 S HA 0.053 4.520 4.470 -0.005 0.000 0.277 411 S C 1.813 176.616 174.600 0.338 0.000 1.346 411 S CA 0.079 58.519 58.200 0.401 0.000 1.034 411 S CB 0.146 63.472 63.200 0.210 0.000 0.879 411 S HN 0.560 nan 8.310 nan 0.000 0.528 412 I N 1.264 121.868 120.570 0.056 0.000 2.716 412 I HA 0.085 4.252 4.170 -0.005 0.000 0.259 412 I C 1.533 177.562 176.117 -0.147 0.000 1.172 412 I CA 0.713 61.885 61.300 -0.214 0.000 1.478 412 I CB -0.289 37.383 38.000 -0.546 0.000 1.104 412 I HN 0.596 nan 8.210 nan 0.000 0.439 413 H N 1.556 120.685 119.070 0.099 0.000 2.393 413 H HA 0.382 4.935 4.556 -0.005 0.000 0.301 413 H C 1.582 176.956 175.328 0.077 0.000 1.019 413 H CA 0.591 56.683 56.048 0.074 0.000 1.311 413 H CB -0.514 29.270 29.762 0.037 0.000 1.475 413 H HN 0.399 nan 8.280 nan 0.000 0.572 414 G N 2.566 111.475 108.800 0.182 0.000 2.740 414 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.250 414 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.250 414 G C -2.035 172.910 174.900 0.076 0.000 1.358 414 G CA -0.220 44.938 45.100 0.098 0.000 0.897 414 G HN 0.306 nan 8.290 nan 0.000 0.567 415 P HA 0.492 nan 4.420 nan 0.000 0.269 415 P C 0.065 177.346 177.300 -0.032 0.000 1.215 415 P CA 0.748 63.856 63.100 0.015 0.000 0.780 415 P CB 1.613 33.321 31.700 0.014 0.000 0.898 416 T N -0.997 113.506 114.554 -0.085 0.000 2.653 416 T HA 0.573 4.920 4.350 -0.005 0.000 0.306 416 T C -1.642 172.915 174.700 -0.240 0.000 1.426 416 T CA 0.292 62.296 62.100 -0.160 0.000 1.008 416 T CB 0.722 69.471 68.868 -0.199 0.000 1.692 416 T HN 0.500 nan 8.240 nan 0.000 0.483 417 D N -0.729 119.471 120.400 -0.334 0.000 2.477 417 D HA 0.731 5.368 4.640 -0.005 0.000 0.234 417 D C -1.709 174.230 176.300 -0.602 0.000 1.048 417 D CA -0.392 53.388 54.000 -0.367 0.000 0.959 417 D CB 1.590 42.253 40.800 -0.227 0.000 1.408 417 D HN 0.542 nan 8.370 nan 0.000 0.496 418 Y N -0.302 119.641 120.300 -0.595 0.000 2.512 418 Y HA 0.446 4.993 4.550 -0.005 0.000 0.348 418 Y C 0.356 176.056 175.900 -0.334 0.000 0.990 418 Y CA -0.746 57.035 58.100 -0.533 0.000 1.033 418 Y CB 2.569 40.502 38.460 -0.879 0.000 1.259 418 Y HN 0.478 nan 8.280 nan 0.000 0.461 419 Q N 1.700 121.483 119.800 -0.029 0.000 2.235 419 Q HA 0.651 4.988 4.340 -0.005 0.000 0.250 419 Q C -1.332 174.712 176.000 0.074 0.000 0.909 419 Q CA -0.867 54.947 55.803 0.019 0.000 0.910 419 Q CB 2.606 31.350 28.738 0.009 0.000 1.223 419 Q HN 0.445 nan 8.270 nan 0.000 0.432 420 V N 2.254 122.230 119.914 0.104 0.000 2.851 420 V HA 0.383 4.500 4.120 -0.005 0.000 0.307 420 V C -1.808 174.344 176.094 0.096 0.000 1.129 420 V CA -0.683 61.689 62.300 0.121 0.000 0.932 420 V CB 2.361 34.312 31.823 0.213 0.000 1.024 420 V HN 0.860 nan 8.190 nan 0.000 0.426 421 N N 6.250 125.008 118.700 0.097 0.000 2.417 421 N HA 0.589 5.326 4.740 -0.005 0.000 0.274 421 N C -0.788 174.800 175.510 0.130 0.000 0.987 421 N CA -0.543 52.568 53.050 0.100 0.000 0.912 421 N CB 1.433 39.980 38.487 0.101 0.000 1.177 421 N HN 0.827 nan 8.380 nan 0.000 0.490 422 I N -0.527 120.118 120.570 0.125 0.000 2.530 422 I HA 0.647 4.815 4.170 -0.005 0.000 0.297 422 I C -0.924 175.422 176.117 0.382 0.000 1.011 422 I CA -0.827 60.592 61.300 0.198 0.000 1.107 422 I CB 1.987 39.938 38.000 -0.081 0.000 1.285 422 I HN 0.329 nan 8.210 nan 0.000 0.436 423 Q N 4.656 124.779 119.800 0.538 0.000 2.389 423 Q HA 0.647 4.984 4.340 -0.005 0.000 0.277 423 Q C -1.358 175.001 176.000 0.598 0.000 1.082 423 Q CA -0.518 55.588 55.803 0.506 0.000 0.810 423 Q CB 3.518 32.433 28.738 0.296 0.000 1.374 423 Q HN 0.811 nan 8.270 nan 0.000 0.422 424 I N 1.976 122.713 120.570 0.278 0.000 2.509 424 I HA 0.618 4.785 4.170 -0.005 0.000 0.293 424 I C -1.584 174.627 176.117 0.155 0.000 1.020 424 I CA -0.764 60.688 61.300 0.254 0.000 1.088 424 I CB 0.883 38.957 38.000 0.123 0.000 1.267 424 I HN 0.627 nan 8.210 nan 0.000 0.430 425 I N 6.399 127.099 120.570 0.217 0.000 2.608 425 I HA 0.277 4.444 4.170 -0.005 0.000 0.295 425 I C -0.352 175.882 176.117 0.196 0.000 1.049 425 I CA -0.796 60.606 61.300 0.172 0.000 1.063 425 I CB 1.817 39.894 38.000 0.127 0.000 1.248 425 I HN 0.558 nan 8.210 nan 0.000 0.424 426 H N 5.083 124.193 119.070 0.065 0.000 2.955 426 H HA 0.078 4.631 4.556 -0.004 0.000 0.290 426 H C 0.419 175.681 175.328 -0.111 0.000 1.047 426 H CA 0.350 56.357 56.048 -0.068 0.000 1.484 426 H CB 1.145 30.865 29.762 -0.070 0.000 1.501 426 H HN 0.700 nan 8.280 nan 0.000 0.521 427 T N 3.879 118.107 114.554 -0.543 0.000 2.708 427 T HA -0.146 4.201 4.350 -0.005 0.000 0.266 427 T C 1.244 175.743 174.700 -0.335 0.000 1.037 427 T CA 1.416 63.299 62.100 -0.363 0.000 1.146 427 T CB 0.036 68.705 68.868 -0.332 0.000 0.865 427 T HN 0.657 nan 8.240 nan 0.000 0.435 428 D N 1.164 121.265 120.400 -0.499 0.000 2.178 428 D HA -0.048 4.589 4.640 -0.005 0.000 0.202 428 D C 2.358 178.595 176.300 -0.105 0.000 0.974 428 D CA 1.414 55.262 54.000 -0.254 0.000 0.841 428 D CB -0.242 40.428 40.800 -0.216 0.000 0.953 428 D HN 0.557 nan 8.370 nan 0.000 0.478 429 S N -0.737 114.939 115.700 -0.039 0.000 2.506 429 S HA -0.008 4.459 4.470 -0.005 0.000 0.219 429 S C 0.776 175.400 174.600 0.040 0.000 1.031 429 S CA -0.165 58.074 58.200 0.066 0.000 0.911 429 S CB 0.355 63.677 63.200 0.203 0.000 0.812 429 S HN -0.003 nan 8.310 nan 0.000 0.497 430 N N 1.518 120.229 118.700 0.018 0.000 2.776 430 N HA -0.107 4.630 4.740 -0.005 0.000 0.249 430 N C -1.083 174.459 175.510 0.052 0.000 1.111 430 N CA 1.282 54.348 53.050 0.026 0.000 0.711 430 N CB -2.067 36.428 38.487 0.013 0.000 1.065 430 N HN 0.568 nan 8.380 nan 0.000 0.556 431 T N 0.357 114.960 114.554 0.081 0.000 2.771 431 T HA 0.376 4.724 4.350 -0.005 0.000 0.291 431 T C 0.899 175.649 174.700 0.082 0.000 0.954 431 T CA -0.510 61.633 62.100 0.072 0.000 1.045 431 T CB 2.228 71.135 68.868 0.065 0.000 0.917 431 T HN -0.069 nan 8.240 nan 0.000 0.484 432 V N 5.120 125.072 119.914 0.063 0.000 2.529 432 V HA 0.024 4.141 4.120 -0.005 0.000 0.292 432 V C 0.755 176.867 176.094 0.030 0.000 1.028 432 V CA 0.015 62.350 62.300 0.059 0.000 1.074 432 V CB 0.524 32.381 31.823 0.057 0.000 0.958 432 V HN 0.714 nan 8.190 nan 0.000 0.481 433 L N 4.211 125.440 121.223 0.011 0.000 2.388 433 L HA 0.512 4.849 4.340 -0.005 0.000 0.209 433 L C 1.043 177.837 176.870 -0.128 0.000 1.061 433 L CA 1.215 56.032 54.840 -0.039 0.000 0.834 433 L CB -0.440 41.608 42.059 -0.018 0.000 1.029 433 L HN 0.797 nan 8.230 nan 0.000 0.473 434 G N -0.647 108.027 108.800 -0.210 0.000 2.720 434 G HA2 0.621 4.579 3.960 -0.005 0.000 0.295 434 G HA3 0.621 4.579 3.960 -0.005 0.000 0.295 434 G C -1.704 173.118 174.900 -0.129 0.000 1.437 434 G CA -0.323 44.598 45.100 -0.299 0.000 0.886 434 G HN 0.068 nan 8.290 nan 0.000 0.509 435 Q N -0.146 119.717 119.800 0.104 0.000 2.435 435 Q HA 0.728 5.065 4.340 -0.005 0.000 0.282 435 Q C -1.894 174.276 176.000 0.284 0.000 1.020 435 Q CA -1.250 54.720 55.803 0.279 0.000 0.820 435 Q CB 2.658 31.496 28.738 0.166 0.000 1.436 435 Q HN 0.433 nan 8.270 nan 0.000 0.395 436 N N 0.578 119.419 118.700 0.234 0.000 2.554 436 N HA 0.247 4.984 4.740 -0.005 0.000 0.271 436 N C -2.198 173.359 175.510 0.080 0.000 1.081 436 N CA -0.308 52.821 53.050 0.130 0.000 0.994 436 N CB 2.128 40.670 38.487 0.093 0.000 1.641 436 N HN 0.678 nan 8.380 nan 0.000 0.511 437 D N 1.302 121.744 120.400 0.069 0.000 2.456 437 D HA 0.351 4.988 4.640 -0.005 0.000 0.219 437 D C 0.123 176.451 176.300 0.047 0.000 1.126 437 D CA 0.208 54.245 54.000 0.060 0.000 0.890 437 D CB 1.142 41.976 40.800 0.057 0.000 1.025 437 D HN 0.428 nan 8.370 nan 0.000 0.511 438 T N 0.454 115.036 114.554 0.047 0.000 2.555 438 T HA 0.866 5.214 4.350 -0.005 0.000 0.234 438 T C -0.348 174.397 174.700 0.076 0.000 0.837 438 T CA -0.378 61.750 62.100 0.047 0.000 1.163 438 T CB 1.165 70.044 68.868 0.018 0.000 1.556 438 T HN 0.361 nan 8.240 nan 0.000 0.520 439 G N -0.064 108.806 108.800 0.117 0.000 2.451 439 G HA2 0.567 4.524 3.960 -0.005 0.000 0.292 439 G HA3 0.567 4.524 3.960 -0.005 0.000 0.292 439 G C -1.882 173.176 174.900 0.265 0.000 1.427 439 G CA -0.281 44.903 45.100 0.141 0.000 0.792 439 G HN 1.159 nan 8.290 nan 0.000 0.498 440 F N -1.493 118.470 119.950 0.023 0.000 2.719 440 F HA 0.851 5.375 4.527 -0.005 0.000 0.309 440 F C -0.627 175.162 175.800 -0.019 0.000 1.138 440 F CA -1.139 56.864 58.000 0.005 0.000 0.943 440 F CB 1.271 40.275 39.000 0.006 0.000 1.304 440 F HN 0.551 nan 8.300 nan 0.000 0.445 441 S N 0.716 116.445 115.700 0.049 0.000 2.621 441 S HA 0.870 5.337 4.470 -0.005 0.000 0.302 441 S C -0.905 173.591 174.600 -0.173 0.000 1.093 441 S CA -0.330 57.812 58.200 -0.096 0.000 1.017 441 S CB 1.618 64.801 63.200 -0.028 0.000 1.077 441 S HN 1.212 nan 8.310 nan 0.000 0.517 442 C N 0.520 119.661 119.300 -0.264 0.000 3.285 442 C HA 0.672 5.129 4.460 -0.005 0.000 0.325 442 C C -0.071 174.871 174.990 -0.081 0.000 1.304 442 C CA -0.872 57.868 59.018 -0.463 0.000 1.319 442 C CB 1.009 28.181 27.740 -0.947 0.000 1.640 442 C HN 0.884 nan 8.230 nan 0.000 0.477 443 D N -0.468 119.996 120.400 0.107 0.000 2.407 443 D HA 0.380 5.017 4.640 -0.005 0.000 0.208 443 D C 1.473 177.868 176.300 0.160 0.000 1.083 443 D CA 0.851 54.937 54.000 0.144 0.000 0.844 443 D CB 0.176 41.088 40.800 0.187 0.000 0.967 443 D HN 2.086 nan 8.370 nan 0.000 0.506 444 G N 0.416 109.340 108.800 0.206 0.000 2.201 444 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.212 444 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.212 444 G C 0.417 175.492 174.900 0.292 0.000 0.994 444 G CA 0.286 45.533 45.100 0.245 0.000 0.644 444 G HN 0.787 nan 8.290 nan 0.000 0.508 445 S N -0.114 115.728 115.700 0.237 0.000 2.645 445 S HA 0.715 5.182 4.470 -0.005 0.000 0.266 445 S C 1.314 175.790 174.600 -0.207 0.000 1.258 445 S CA 0.665 58.914 58.200 0.083 0.000 0.990 445 S CB 1.840 65.091 63.200 0.084 0.000 0.967 445 S HN 1.721 nan 8.310 nan 0.000 0.556 446 A N 1.057 123.643 122.820 -0.390 0.000 2.327 446 A HA 0.409 4.726 4.320 -0.005 0.000 0.228 446 A C 1.054 178.506 177.584 -0.219 0.000 1.275 446 A CA -0.042 51.621 52.037 -0.623 0.000 0.875 446 A CB -1.310 17.454 19.000 -0.393 0.000 0.925 446 A HN 1.030 nan 8.150 nan 0.000 0.493 447 S N -0.180 115.406 115.700 -0.190 0.000 2.681 447 S HA 0.535 5.002 4.470 -0.005 0.000 0.270 447 S C 0.401 174.750 174.600 -0.418 0.000 1.209 447 S CA 0.179 58.208 58.200 -0.285 0.000 0.988 447 S CB 0.583 63.561 63.200 -0.370 0.000 1.006 447 S HN 0.622 nan 8.310 nan 0.000 0.558 448 T N -1.079 113.165 114.554 -0.517 0.000 2.928 448 T HA 0.674 5.021 4.350 -0.005 0.000 0.284 448 T C -0.918 173.298 174.700 -0.806 0.000 1.008 448 T CA -0.660 61.116 62.100 -0.539 0.000 1.057 448 T CB 0.056 68.668 68.868 -0.426 0.000 1.018 448 T HN 0.471 nan 8.240 nan 0.000 0.493 449 F N -0.414 119.369 119.950 -0.278 0.000 2.529 449 F HA 0.673 5.197 4.527 -0.005 0.000 0.320 449 F C 0.896 176.432 175.800 -0.441 0.000 1.118 449 F CA -1.226 56.593 58.000 -0.303 0.000 0.915 449 F CB 1.428 40.267 39.000 -0.269 0.000 1.161 449 F HN 0.893 nan 8.300 nan 0.000 0.445 450 R N 1.550 121.969 120.500 -0.135 0.000 2.357 450 R HA 0.817 5.154 4.340 -0.005 0.000 0.296 450 R C -1.068 175.127 176.300 -0.175 0.000 1.052 450 R CA -0.485 55.514 56.100 -0.168 0.000 0.988 450 R CB 0.610 30.838 30.300 -0.119 0.000 1.025 450 R HN 0.874 nan 8.270 nan 0.000 0.469 451 V N -0.037 119.742 119.914 -0.225 0.000 2.638 451 V HA 0.790 4.907 4.120 -0.005 0.000 0.306 451 V C -0.232 175.665 176.094 -0.328 0.000 1.052 451 V CA -1.206 60.965 62.300 -0.214 0.000 0.885 451 V CB 1.978 33.680 31.823 -0.202 0.000 0.999 451 V HN 0.816 nan 8.190 nan 0.000 0.424 452 M N 3.489 122.917 119.600 -0.286 0.000 2.578 452 M HA 0.631 5.108 4.480 -0.005 0.000 0.321 452 M C -0.520 175.550 176.300 -0.382 0.000 1.182 452 M CA -0.412 54.695 55.300 -0.322 0.000 0.965 452 M CB 1.849 34.364 32.600 -0.142 0.000 1.694 452 M HN 0.662 nan 8.290 nan 0.000 0.461 453 F N 1.025 120.876 119.950 -0.164 0.000 2.426 453 F HA 0.213 4.737 4.527 -0.005 0.000 0.309 453 F C 1.779 177.542 175.800 -0.062 0.000 1.246 453 F CA 0.086 58.016 58.000 -0.117 0.000 1.229 453 F CB 0.271 39.190 39.000 -0.136 0.000 1.255 453 F HN 0.537 nan 8.300 nan 0.000 0.558 454 K N -0.304 120.218 120.400 0.205 0.000 2.155 454 K HA -0.065 4.252 4.320 -0.005 0.000 0.203 454 K C -0.070 176.585 176.600 0.090 0.000 1.052 454 K CA 1.321 57.672 56.287 0.108 0.000 0.948 454 K CB 0.007 32.562 32.500 0.092 0.000 0.728 454 K HN 0.706 nan 8.250 nan 0.000 0.448 455 E N -0.403 119.862 120.200 0.108 0.000 2.437 455 E HA 0.287 4.635 4.350 -0.005 0.000 0.280 455 E C -3.020 173.634 176.600 0.091 0.000 1.044 455 E CA -2.177 54.274 56.400 0.084 0.000 0.826 455 E CB 1.278 31.015 29.700 0.061 0.000 1.358 455 E HN -0.281 nan 8.360 nan 0.000 0.459 456 P HA 0.092 nan 4.420 nan 0.000 0.269 456 P C -0.607 176.767 177.300 0.125 0.000 1.209 456 P CA -0.345 62.835 63.100 0.133 0.000 0.776 456 P CB 0.624 32.458 31.700 0.223 0.000 0.876 457 V N 2.427 122.369 119.914 0.046 0.000 2.384 457 V HA 0.195 4.312 4.120 -0.005 0.000 0.287 457 V C 0.563 176.598 176.094 -0.098 0.000 1.020 457 V CA -0.703 61.554 62.300 -0.071 0.000 0.850 457 V CB 1.113 32.764 31.823 -0.286 0.000 0.987 457 V HN 0.560 nan 8.190 nan 0.000 0.436 458 E N 3.541 123.650 120.200 -0.150 0.000 2.344 458 E HA 0.351 4.698 4.350 -0.005 0.000 0.270 458 E C -1.185 175.169 176.600 -0.410 0.000 1.021 458 E CA -0.142 55.969 56.400 -0.482 0.000 0.887 458 E CB 1.228 30.691 29.700 -0.394 0.000 0.997 458 E HN 0.480 nan 8.360 nan 0.000 0.429 459 V N 6.454 126.076 119.914 -0.488 0.000 2.487 459 V HA 0.250 4.367 4.120 -0.005 0.000 0.298 459 V C -0.317 175.627 176.094 -0.251 0.000 1.028 459 V CA -0.851 61.160 62.300 -0.483 0.000 0.860 459 V CB 1.421 32.905 31.823 -0.564 0.000 0.991 459 V HN 0.632 nan 8.190 nan 0.000 0.427 460 L N 6.901 128.114 121.223 -0.017 0.000 2.375 460 L HA 0.603 4.940 4.340 -0.005 0.000 0.268 460 L C -2.210 174.657 176.870 -0.006 0.000 1.058 460 L CA -2.163 52.664 54.840 -0.022 0.000 0.803 460 L CB 1.492 43.560 42.059 0.015 0.000 1.212 460 L HN 0.386 nan 8.230 nan 0.000 0.451 461 P HA 0.135 nan 4.420 nan 0.000 0.276 461 P C -0.215 177.044 177.300 -0.068 0.000 1.230 461 P CA -0.040 63.016 63.100 -0.073 0.000 0.776 461 P CB 0.465 32.122 31.700 -0.072 0.000 0.888 462 N N -1.102 117.544 118.700 -0.091 0.000 2.753 462 N HA -0.115 4.622 4.740 -0.005 0.000 0.251 462 N C -0.369 175.063 175.510 -0.130 0.000 1.097 462 N CA 0.660 53.648 53.050 -0.104 0.000 0.786 462 N CB -1.877 36.561 38.487 -0.082 0.000 1.137 462 N HN 0.231 nan 8.380 nan 0.000 0.566 463 V N 1.150 120.975 119.914 -0.149 0.000 2.567 463 V HA 0.209 4.326 4.120 -0.005 0.000 0.289 463 V C 0.921 176.700 176.094 -0.526 0.000 1.049 463 V CA -0.859 61.257 62.300 -0.307 0.000 0.969 463 V CB 1.913 33.540 31.823 -0.327 0.000 0.995 463 V HN 0.184 nan 8.190 nan 0.000 0.471 464 N N 3.003 121.356 118.700 -0.579 0.000 2.458 464 N HA 0.240 4.977 4.740 -0.005 0.000 0.270 464 N C -1.371 173.614 175.510 -0.874 0.000 1.102 464 N CA 0.033 52.739 53.050 -0.574 0.000 0.967 464 N CB 0.565 38.826 38.487 -0.376 0.000 1.078 464 N HN 0.541 nan 8.380 nan 0.000 0.471 465 Y N 0.480 120.464 120.300 -0.527 0.000 2.587 465 Y HA 0.365 4.912 4.550 -0.005 0.000 0.337 465 Y C 0.552 176.277 175.900 -0.293 0.000 1.065 465 Y CA -0.754 57.063 58.100 -0.472 0.000 1.126 465 Y CB 1.819 39.870 38.460 -0.682 0.000 1.279 465 Y HN 0.232 nan 8.280 nan 0.000 0.489 466 T N 1.842 116.451 114.554 0.092 0.000 2.809 466 T HA 0.666 5.014 4.350 -0.005 0.000 0.284 466 T C -0.641 174.241 174.700 0.302 0.000 0.992 466 T CA -0.721 61.473 62.100 0.157 0.000 0.957 466 T CB 0.756 69.672 68.868 0.081 0.000 0.942 466 T HN 0.732 nan 8.240 nan 0.000 0.439 467 A N 2.320 125.346 122.820 0.344 0.000 2.301 467 A HA 0.638 4.955 4.320 -0.005 0.000 0.298 467 A C -0.073 177.591 177.584 0.133 0.000 1.185 467 A CA -0.544 51.649 52.037 0.260 0.000 0.830 467 A CB 0.042 18.942 19.000 -0.166 0.000 1.112 467 A HN 0.957 nan 8.150 nan 0.000 0.508 468 C N 1.879 121.334 119.300 0.259 0.000 2.482 468 C HA 0.866 5.323 4.460 -0.005 0.000 0.317 468 C C 0.334 175.483 174.990 0.265 0.000 1.197 468 C CA -0.352 58.795 59.018 0.215 0.000 1.432 468 C CB 0.783 28.654 27.740 0.219 0.000 2.062 468 C HN 1.120 nan 8.230 nan 0.000 0.471 469 A N 2.138 125.065 122.820 0.180 0.000 2.402 469 A HA 0.764 5.081 4.320 -0.005 0.000 0.291 469 A C -0.441 177.240 177.584 0.162 0.000 1.051 469 A CA -0.190 51.955 52.037 0.180 0.000 0.716 469 A CB 0.839 19.928 19.000 0.149 0.000 1.223 469 A HN 0.761 nan 8.150 nan 0.000 0.425 470 T N 3.715 118.356 114.554 0.146 0.000 2.853 470 T HA 0.514 4.861 4.350 -0.005 0.000 0.317 470 T C -0.303 174.451 174.700 0.090 0.000 1.059 470 T CA -0.018 62.163 62.100 0.135 0.000 0.954 470 T CB -0.148 68.795 68.868 0.124 0.000 0.994 470 T HN 0.400 nan 8.240 nan 0.000 0.479 471 L N 2.862 124.103 121.223 0.030 0.000 2.360 471 L HA 0.605 4.942 4.340 -0.005 0.000 0.271 471 L C 0.344 177.188 176.870 -0.043 0.000 1.057 471 L CA -0.379 54.388 54.840 -0.122 0.000 0.803 471 L CB 1.085 42.773 42.059 -0.619 0.000 1.207 471 L HN 0.382 nan 8.230 nan 0.000 0.445 472 K N 1.229 121.648 120.400 0.032 0.000 2.578 472 K HA 0.739 5.056 4.320 -0.005 0.000 0.250 472 K C -0.786 175.838 176.600 0.040 0.000 0.955 472 K CA -0.256 56.072 56.287 0.068 0.000 0.825 472 K CB 1.551 34.078 32.500 0.046 0.000 1.151 472 K HN 0.798 nan 8.250 nan 0.000 0.432 473 G N 3.374 112.191 108.800 0.029 0.000 2.324 473 G HA2 0.163 4.120 3.960 -0.005 0.000 0.293 473 G HA3 0.163 4.120 3.960 -0.005 0.000 0.293 473 G C -3.204 171.693 174.900 -0.005 0.000 1.297 473 G CA -0.858 44.091 45.100 -0.252 0.000 0.853 473 G HN 0.409 nan 8.290 nan 0.000 0.535 474 P HA 0.402 nan 4.420 nan 0.000 0.289 474 P C -0.860 176.639 177.300 0.332 0.000 1.299 474 P CA -0.319 62.824 63.100 0.071 0.000 0.766 474 P CB 0.670 32.355 31.700 -0.025 0.000 1.226 475 D N -0.742 119.800 120.400 0.236 0.000 2.368 475 D HA 0.265 4.902 4.640 -0.005 0.000 0.240 475 D C 0.608 177.106 176.300 0.330 0.000 1.169 475 D CA 0.398 54.543 54.000 0.242 0.000 0.906 475 D CB 0.334 41.173 40.800 0.065 0.000 1.187 475 D HN 0.396 nan 8.370 nan 0.000 0.435 476 S N -0.099 115.828 115.700 0.379 0.000 2.745 476 S HA 0.507 4.974 4.470 -0.005 0.000 0.306 476 S C -0.364 174.358 174.600 0.204 0.000 1.137 476 S CA -0.807 57.629 58.200 0.393 0.000 0.900 476 S CB 0.916 64.469 63.200 0.589 0.000 1.176 476 S HN 0.420 nan 8.310 nan 0.000 0.520 477 H N 0.005 119.179 119.070 0.174 0.000 2.745 477 H HA 0.515 5.068 4.556 -0.005 0.000 0.373 477 H C -0.411 174.827 175.328 -0.150 0.000 1.226 477 H CA 1.059 57.083 56.048 -0.041 0.000 1.435 477 H CB 0.289 29.964 29.762 -0.145 0.000 1.461 477 H HN 0.726 nan 8.280 nan 0.000 0.616 478 Y N -2.293 117.672 120.300 -0.559 0.000 2.638 478 Y HA 0.609 5.156 4.550 -0.005 0.000 0.335 478 Y C -0.311 174.917 175.900 -1.119 0.000 1.155 478 Y CA -1.445 56.136 58.100 -0.866 0.000 1.046 478 Y CB 0.672 38.729 38.460 -0.671 0.000 1.303 478 Y HN 0.766 nan 8.280 nan 0.000 0.460 479 G N 0.685 108.803 108.800 -1.138 0.000 2.400 479 G HA2 0.537 4.494 3.960 -0.005 0.000 0.301 479 G HA3 0.537 4.494 3.960 -0.005 0.000 0.301 479 G C -0.803 173.440 174.900 -1.096 0.000 1.154 479 G CA -0.197 44.054 45.100 -1.416 0.000 0.852 479 G HN 1.067 nan 8.290 nan 0.000 0.511 480 T N -3.009 111.191 114.554 -0.591 0.000 2.901 480 T HA 0.664 5.011 4.350 -0.005 0.000 0.293 480 T C 0.312 175.041 174.700 0.048 0.000 1.084 480 T CA 0.459 62.437 62.100 -0.204 0.000 1.008 480 T CB 1.359 70.100 68.868 -0.211 0.000 1.170 480 T HN 1.940 nan 8.240 nan 0.000 0.509 481 K N -0.915 119.546 120.400 0.102 0.000 3.162 481 K HA 0.011 4.328 4.320 -0.005 0.000 0.268 481 K C 0.534 177.237 176.600 0.172 0.000 1.062 481 K CA 1.015 57.369 56.287 0.111 0.000 0.769 481 K CB -2.528 30.004 32.500 0.055 0.000 1.274 481 K HN 1.860 nan 8.250 nan 0.000 0.478 482 G N -0.531 108.425 108.800 0.260 0.000 2.527 482 G HA2 0.589 4.546 3.960 -0.005 0.000 0.248 482 G HA3 0.589 4.546 3.960 -0.005 0.000 0.248 482 G C 0.316 175.216 174.900 0.001 0.000 1.231 482 G CA -0.218 44.948 45.100 0.110 0.000 0.838 482 G HN 0.675 nan 8.290 nan 0.000 0.570 483 M N 1.637 121.176 119.600 -0.101 0.000 2.294 483 M HA 0.361 4.838 4.480 -0.005 0.000 0.335 483 M C 1.690 178.013 176.300 0.038 0.000 1.079 483 M CA -0.868 54.420 55.300 -0.020 0.000 0.982 483 M CB 2.195 34.778 32.600 -0.027 0.000 1.651 483 M HN 0.695 nan 8.290 nan 0.000 0.437 484 R N 2.167 122.721 120.500 0.091 0.000 2.120 484 R HA 0.055 4.392 4.340 -0.005 0.000 0.234 484 R C 0.832 177.260 176.300 0.213 0.000 1.123 484 R CA 2.156 58.347 56.100 0.151 0.000 0.975 484 R CB -1.098 29.264 30.300 0.104 0.000 0.866 484 R HN 0.688 nan 8.270 nan 0.000 0.446 485 K N -0.599 119.905 120.400 0.172 0.000 2.501 485 K HA 0.761 5.078 4.320 -0.005 0.000 0.252 485 K C -1.350 175.350 176.600 0.166 0.000 0.934 485 K CA 0.017 56.409 56.287 0.175 0.000 0.797 485 K CB 1.539 34.104 32.500 0.108 0.000 1.270 485 K HN 0.819 nan 8.250 nan 0.000 0.431 486 V N 1.292 121.335 119.914 0.214 0.000 2.851 486 V HA 0.797 4.914 4.120 -0.005 0.000 0.307 486 V C -1.191 175.032 176.094 0.214 0.000 1.129 486 V CA -0.172 62.227 62.300 0.166 0.000 0.932 486 V CB 2.366 34.258 31.823 0.115 0.000 1.024 486 V HN 0.997 nan 8.190 nan 0.000 0.426 487 T N 4.788 119.441 114.554 0.166 0.000 2.812 487 T HA 0.457 4.804 4.350 -0.005 0.000 0.282 487 T C -1.009 173.822 174.700 0.218 0.000 0.990 487 T CA -0.128 62.096 62.100 0.208 0.000 0.960 487 T CB 0.789 69.738 68.868 0.134 0.000 0.948 487 T HN 0.884 nan 8.240 nan 0.000 0.438 488 H N 1.899 121.103 119.070 0.224 0.000 2.548 488 H HA 0.528 5.081 4.556 -0.004 0.000 0.331 488 H C -0.221 175.213 175.328 0.177 0.000 1.093 488 H CA -0.263 55.919 56.048 0.223 0.000 1.367 488 H CB 0.796 30.800 29.762 0.403 0.000 1.455 488 H HN 0.583 nan 8.280 nan 0.000 0.519 489 E N 3.570 123.535 120.200 -0.391 0.000 2.241 489 E HA 0.214 4.561 4.350 -0.005 0.000 0.263 489 E C -1.032 175.382 176.600 -0.311 0.000 0.882 489 E CA -0.829 55.447 56.400 -0.207 0.000 0.769 489 E CB 1.212 30.856 29.700 -0.095 0.000 1.185 489 E HN 0.621 nan 8.360 nan 0.000 0.415 490 S N 4.933 120.583 115.700 -0.082 0.000 2.537 490 S HA 0.128 4.595 4.470 -0.005 0.000 0.286 490 S C -1.453 173.132 174.600 -0.025 0.000 1.299 490 S CA -0.980 57.218 58.200 -0.003 0.000 1.067 490 S CB 0.783 64.036 63.200 0.089 0.000 0.864 490 S HN 0.518 nan 8.310 nan 0.000 0.494 491 P HA 0.066 nan 4.420 nan 0.000 0.245 491 P C 1.125 178.425 177.300 -0.000 0.000 1.206 491 P CA 0.513 63.602 63.100 -0.018 0.000 0.781 491 P CB -0.149 31.540 31.700 -0.019 0.000 0.994 492 T N -3.512 111.049 114.554 0.013 0.000 3.010 492 T HA -0.012 4.335 4.350 -0.005 0.000 0.252 492 T C 1.711 176.422 174.700 0.018 0.000 1.047 492 T CA 1.693 63.802 62.100 0.016 0.000 1.140 492 T CB -1.073 67.808 68.868 0.022 0.000 0.885 492 T HN 0.185 nan 8.240 nan 0.000 0.464 493 T N -2.893 111.676 114.554 0.025 0.000 2.959 493 T HA 0.493 4.840 4.350 -0.005 0.000 0.254 493 T C 1.948 176.663 174.700 0.024 0.000 1.003 493 T CA 0.860 62.977 62.100 0.027 0.000 0.950 493 T CB -0.087 68.805 68.868 0.040 0.000 1.090 493 T HN 0.949 nan 8.240 nan 0.000 0.503 494 G N 1.882 110.694 108.800 0.019 0.000 2.184 494 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.264 494 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.264 494 G C 0.403 175.321 174.900 0.029 0.000 0.975 494 G CA 0.065 45.175 45.100 0.015 0.000 0.642 494 G HN 1.363 nan 8.290 nan 0.000 0.536 495 A N 0.100 122.949 122.820 0.048 0.000 2.524 495 A HA 0.538 4.855 4.320 -0.005 0.000 0.250 495 A C 0.577 178.217 177.584 0.092 0.000 1.078 495 A CA 0.755 52.834 52.037 0.069 0.000 0.761 495 A CB 0.212 19.264 19.000 0.085 0.000 1.012 495 A HN 0.474 nan 8.150 nan 0.000 0.500 496 K N 1.940 122.391 120.400 0.086 0.000 2.213 496 K HA 0.449 4.766 4.320 -0.005 0.000 0.270 496 K C -0.809 175.867 176.600 0.126 0.000 1.002 496 K CA -0.151 56.199 56.287 0.106 0.000 0.868 496 K CB 1.643 34.186 32.500 0.072 0.000 1.093 496 K HN 0.616 nan 8.250 nan 0.000 0.454 497 T N 2.026 116.702 114.554 0.204 0.000 2.821 497 T HA 0.138 4.485 4.350 -0.005 0.000 0.307 497 T C -0.785 174.025 174.700 0.185 0.000 1.034 497 T CA -0.496 61.695 62.100 0.151 0.000 0.953 497 T CB 0.325 69.333 68.868 0.233 0.000 0.968 497 T HN 0.588 nan 8.240 nan 0.000 0.462 498 C N 5.596 124.923 119.300 0.044 0.000 2.307 498 C HA 0.702 5.159 4.460 -0.005 0.000 0.340 498 C C -0.507 174.461 174.990 -0.037 0.000 1.275 498 C CA -0.981 58.095 59.018 0.098 0.000 1.811 498 C CB -1.449 26.320 27.740 0.050 0.000 2.372 498 C HN 0.845 nan 8.230 nan 0.000 0.531 499 F N 3.912 123.822 119.950 -0.067 0.000 2.420 499 F HA 0.416 4.939 4.527 -0.006 0.000 0.342 499 F C 0.887 176.570 175.800 -0.194 0.000 1.113 499 F CA -0.282 57.601 58.000 -0.195 0.000 1.059 499 F CB 1.784 40.628 39.000 -0.260 0.000 1.128 499 F HN 0.426 nan 8.300 nan 0.000 0.475 500 T N 4.144 118.610 114.554 -0.147 0.000 2.797 500 T HA 0.509 4.856 4.350 -0.005 0.000 0.279 500 T C -0.880 173.650 174.700 -0.283 0.000 0.991 500 T CA -0.436 61.605 62.100 -0.098 0.000 0.979 500 T CB 0.511 69.355 68.868 -0.040 0.000 0.943 500 T HN 0.169 nan 8.240 nan 0.000 0.444 501 F N 1.481 121.502 119.950 0.117 0.000 2.480 501 F HA 0.641 5.165 4.527 -0.005 0.000 0.329 501 F C 0.265 176.122 175.800 0.095 0.000 1.091 501 F CA -0.689 57.379 58.000 0.113 0.000 0.972 501 F CB 1.318 40.340 39.000 0.037 0.000 1.150 501 F HN 0.450 nan 8.300 nan 0.000 0.467 502 C N 1.902 121.368 119.300 0.276 0.000 2.888 502 C HA 0.326 4.784 4.460 -0.005 0.000 0.308 502 C C -0.834 174.298 174.990 0.237 0.000 1.213 502 C CA -1.228 57.913 59.018 0.204 0.000 1.461 502 C CB 1.332 29.140 27.740 0.114 0.000 1.934 502 C HN 0.702 nan 8.230 nan 0.000 0.474 503 Y N 2.186 122.545 120.300 0.098 0.000 2.632 503 Y HA 0.371 4.918 4.550 -0.005 0.000 0.329 503 Y C 0.485 176.433 175.900 0.080 0.000 1.174 503 Y CA -0.074 58.082 58.100 0.093 0.000 1.469 503 Y CB 0.427 38.932 38.460 0.075 0.000 1.242 503 Y HN 0.790 nan 8.280 nan 0.000 0.540 504 A N 6.896 129.487 122.820 -0.382 0.000 2.506 504 A HA 0.647 4.964 4.320 -0.005 0.000 0.320 504 A C 0.091 177.283 177.584 -0.654 0.000 1.424 504 A CA -0.209 51.619 52.037 -0.348 0.000 1.044 504 A CB -0.971 17.931 19.000 -0.163 0.000 1.140 504 A HN 1.044 nan 8.150 nan 0.000 0.538 505 A N 2.638 125.175 122.820 -0.471 0.000 2.524 505 A HA 0.549 4.867 4.320 -0.005 0.000 0.250 505 A C 1.181 178.665 177.584 -0.166 0.000 1.078 505 A CA 0.782 52.625 52.037 -0.322 0.000 0.761 505 A CB -0.719 18.281 19.000 -0.001 0.000 1.012 505 A HN 2.756 nan 8.150 nan 0.000 0.500 506 G N 2.349 111.088 108.800 -0.102 0.000 2.785 506 G HA2 0.098 4.055 3.960 -0.005 0.000 0.685 506 G HA3 0.098 4.055 3.960 -0.005 0.000 0.685 506 G C 0.136 175.018 174.900 -0.030 0.000 1.480 506 G CA 0.510 45.596 45.100 -0.022 0.000 0.915 506 G HN 2.545 nan 8.290 nan 0.000 0.576 507 N N -0.657 118.047 118.700 0.007 0.000 2.714 507 N HA -0.225 4.512 4.740 -0.005 0.000 0.252 507 N C 0.829 176.358 175.510 0.032 0.000 1.014 507 N CA 2.150 55.214 53.050 0.023 0.000 0.735 507 N CB -0.947 37.553 38.487 0.022 0.000 0.924 507 N HN 1.507 nan 8.380 nan 0.000 0.540 508 N N -0.582 118.143 118.700 0.041 0.000 2.143 508 N HA 0.169 4.906 4.740 -0.005 0.000 0.222 508 N C 0.320 175.924 175.510 0.157 0.000 1.264 508 N CA 0.302 53.397 53.050 0.075 0.000 0.897 508 N CB 0.077 38.570 38.487 0.010 0.000 1.092 508 N HN 0.257 nan 8.380 nan 0.000 0.516 509 N N 0.083 118.855 118.700 0.120 0.000 2.741 509 N HA -0.182 4.556 4.740 -0.005 0.000 0.251 509 N C 0.917 176.476 175.510 0.083 0.000 1.112 509 N CA 1.624 54.734 53.050 0.101 0.000 0.750 509 N CB -1.415 37.199 38.487 0.212 0.000 1.119 509 N HN 0.827 nan 8.380 nan 0.000 0.561 510 G N -3.478 105.402 108.800 0.135 0.000 2.225 510 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.254 510 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.254 510 G C 0.352 175.581 174.900 0.549 0.000 0.988 510 G CA 0.586 45.810 45.100 0.208 0.000 0.625 510 G HN 0.669 nan 8.290 nan 0.000 0.527 511 T N 1.678 116.569 114.554 0.562 0.000 2.930 511 T HA 0.547 4.894 4.350 -0.005 0.000 0.306 511 T C 0.646 175.568 174.700 0.370 0.000 1.045 511 T CA 0.991 63.334 62.100 0.405 0.000 1.134 511 T CB 1.314 70.350 68.868 0.281 0.000 0.961 511 T HN 1.454 nan 8.240 nan 0.000 0.545 512 S N 0.936 116.849 115.700 0.356 0.000 2.776 512 S HA 0.411 4.878 4.470 -0.005 0.000 0.292 512 S C 1.060 175.839 174.600 0.299 0.000 1.187 512 S CA -0.814 57.639 58.200 0.421 0.000 0.834 512 S CB 0.696 64.109 63.200 0.355 0.000 1.199 512 S HN 0.218 nan 8.310 nan 0.000 0.514 513 V N 1.283 121.357 119.914 0.266 0.000 2.469 513 V HA -0.114 4.003 4.120 -0.005 0.000 0.251 513 V C 2.254 178.434 176.094 0.143 0.000 1.064 513 V CA 2.456 64.853 62.300 0.163 0.000 1.066 513 V CB -1.220 30.701 31.823 0.162 0.000 0.667 513 V HN 0.846 nan 8.190 nan 0.000 0.461 514 E N -0.534 119.786 120.200 0.200 0.000 2.216 514 E HA 0.104 4.451 4.350 -0.005 0.000 0.192 514 E C 0.053 176.856 176.600 0.339 0.000 0.973 514 E CA 0.505 57.035 56.400 0.217 0.000 0.851 514 E CB 0.182 29.965 29.700 0.139 0.000 0.804 514 E HN 0.703 nan 8.360 nan 0.000 0.477 515 D N -1.852 118.745 120.400 0.327 0.000 2.753 515 D HA 0.614 5.251 4.640 -0.005 0.000 0.224 515 D C 0.016 176.291 176.300 -0.042 0.000 1.213 515 D CA 0.086 54.157 54.000 0.120 0.000 0.833 515 D CB 2.152 43.060 40.800 0.180 0.000 1.607 515 D HN 0.144 nan 8.370 nan 0.000 0.463 516 G N 0.311 108.780 108.800 -0.551 0.000 2.317 516 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.196 516 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.196 516 G C -1.091 173.397 174.900 -0.686 0.000 1.255 516 G CA -0.657 43.751 45.100 -1.152 0.000 1.243 516 G HN 0.423 nan 8.290 nan 0.000 0.535 517 Q N -0.256 119.321 119.800 -0.372 0.000 2.199 517 Q HA 0.689 5.026 4.340 -0.005 0.000 0.205 517 Q C 1.016 177.061 176.000 0.076 0.000 1.001 517 Q CA -0.294 55.476 55.803 -0.055 0.000 1.019 517 Q CB 0.716 29.474 28.738 0.033 0.000 1.132 517 Q HN 1.175 nan 8.270 nan 0.000 0.530 518 I N 0.429 120.978 120.570 -0.035 0.000 6.835 518 I HA -0.261 3.906 4.170 -0.005 0.000 0.126 518 I C -1.591 174.423 176.117 -0.172 0.000 1.824 518 I CA -0.207 60.991 61.300 -0.170 0.000 2.065 518 I CB -0.932 36.903 38.000 -0.274 0.000 3.539 518 I HN 0.435 nan 8.210 nan 0.000 0.178 519 P HA -0.124 nan 4.420 nan 0.000 0.216 519 P C 0.431 177.526 177.300 -0.342 0.000 1.150 519 P CA 1.621 64.623 63.100 -0.164 0.000 0.837 519 P CB 0.339 31.781 31.700 -0.430 0.000 0.786 520 E N -1.172 118.852 120.200 -0.293 0.000 2.317 520 E HA 0.470 4.817 4.350 -0.005 0.000 0.270 520 E C -1.202 175.338 176.600 -0.101 0.000 0.885 520 E CA -1.023 55.246 56.400 -0.219 0.000 0.760 520 E CB 2.921 32.510 29.700 -0.186 0.000 1.227 520 E HN -0.311 nan 8.360 nan 0.000 0.434 521 V N 3.560 123.436 119.914 -0.063 0.000 2.459 521 V HA 0.372 4.490 4.120 -0.005 0.000 0.295 521 V C -0.350 175.859 176.094 0.192 0.000 1.029 521 V CA -0.798 61.564 62.300 0.104 0.000 0.874 521 V CB 1.325 33.116 31.823 -0.053 0.000 0.985 521 V HN 0.531 nan 8.190 nan 0.000 0.438 522 I N 6.087 126.766 120.570 0.182 0.000 2.377 522 I HA 0.669 4.836 4.170 -0.005 0.000 0.293 522 I C -0.405 175.784 176.117 0.120 0.000 0.987 522 I CA -0.324 61.013 61.300 0.062 0.000 1.185 522 I CB 1.065 39.016 38.000 -0.082 0.000 1.341 522 I HN 0.759 nan 8.210 nan 0.000 0.455 523 F N 4.427 124.287 119.950 -0.149 0.000 2.741 523 F HA 0.630 5.153 4.527 -0.006 0.000 0.311 523 F C -2.189 173.549 175.800 -0.102 0.000 1.149 523 F CA -1.254 56.663 58.000 -0.138 0.000 0.930 523 F CB 1.181 40.214 39.000 0.054 0.000 1.312 523 F HN 0.150 nan 8.300 nan 0.000 0.450 524 Y N 0.739 121.166 120.300 0.211 0.000 2.409 524 Y HA 0.599 5.146 4.550 -0.005 0.000 0.339 524 Y C 0.647 176.747 175.900 0.334 0.000 1.033 524 Y CA -1.321 56.852 58.100 0.121 0.000 1.094 524 Y CB 1.678 40.200 38.460 0.104 0.000 1.210 524 Y HN 0.848 nan 8.280 nan 0.000 0.456 525 T N -1.754 113.040 114.554 0.399 0.000 2.828 525 T HA 0.665 5.013 4.350 -0.005 0.000 0.290 525 T C 0.130 175.004 174.700 0.291 0.000 1.019 525 T CA -0.284 62.024 62.100 0.346 0.000 1.031 525 T CB 1.100 70.129 68.868 0.267 0.000 1.001 525 T HN 0.792 nan 8.240 nan 0.000 0.531 526 E N 0.000 120.352 120.200 0.253 0.000 2.725 526 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 526 E CA 0.000 56.537 56.400 0.228 0.000 0.976 526 E CB 0.000 29.852 29.700 0.254 0.000 0.812 526 E HN 0.000 nan 8.360 nan 0.000 0.440