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 1ruy_1_I DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NKLEKRIENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.894 174.900 -0.009 0.000 0.946 501 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 502 L N 1.020 122.255 121.223 0.019 0.000 2.270 502 L HA 0.470 4.810 4.340 0.000 0.000 0.210 502 L C 1.442 178.107 176.870 -0.342 0.000 1.104 502 L CA 1.334 56.090 54.840 -0.140 0.000 0.804 502 L CB -0.293 41.686 42.059 -0.133 0.000 0.937 502 L HN 0.522 nan 8.230 nan 0.000 0.450 503 F N -0.772 119.158 119.950 -0.034 0.000 2.639 503 F HA 0.410 4.937 4.527 0.000 0.000 0.302 503 F C 1.820 177.608 175.800 -0.020 0.000 1.097 503 F CA 0.234 58.220 58.000 -0.024 0.000 1.294 503 F CB -0.176 38.801 39.000 -0.038 0.000 1.027 503 F HN 0.081 nan 8.300 nan 0.000 0.550 504 G N 0.494 109.331 108.800 0.063 0.000 2.205 504 G HA2 -0.397 3.563 3.960 0.000 0.000 0.269 504 G HA3 -0.397 3.563 3.960 0.000 0.000 0.269 504 G C 1.280 176.116 174.900 -0.108 0.000 0.977 504 G CA 0.698 45.818 45.100 0.033 0.000 0.652 504 G HN 0.569 nan 8.290 nan 0.000 0.539 505 A N 0.056 122.735 122.820 -0.235 0.000 1.865 505 A HA 0.608 4.928 4.320 0.000 0.000 0.216 505 A C 1.302 178.545 177.584 -0.569 0.000 1.315 505 A CA 0.845 52.451 52.037 -0.718 0.000 0.605 505 A CB -0.183 18.517 19.000 -0.500 0.000 0.984 505 A HN 0.761 nan 8.150 nan 0.000 0.470 506 I N 0.048 120.419 120.570 -0.332 0.000 2.683 506 I HA 0.174 4.344 4.170 0.000 0.000 0.286 506 I C 1.344 177.345 176.117 -0.193 0.000 1.175 506 I CA 0.760 61.909 61.300 -0.252 0.000 1.429 506 I CB 0.499 38.400 38.000 -0.166 0.000 1.371 506 I HN 0.704 nan 8.210 nan 0.000 0.569 507 A N 4.250 126.961 122.820 -0.181 0.000 2.816 507 A HA -0.188 4.133 4.320 0.000 0.000 0.270 507 A C 0.987 178.502 177.584 -0.116 0.000 1.413 507 A CA 1.207 53.171 52.037 -0.123 0.000 0.866 507 A CB -2.144 16.804 19.000 -0.087 0.000 1.032 507 A HN 1.031 nan 8.150 nan 0.000 0.642 508 G N -1.181 107.512 108.800 -0.178 0.000 3.069 508 G HA2 0.477 4.437 3.960 0.000 0.000 0.205 508 G HA3 0.477 4.437 3.960 0.000 0.000 0.205 508 G C 0.684 175.523 174.900 -0.102 0.000 1.771 508 G CA 0.275 45.295 45.100 -0.133 0.000 0.739 508 G HN 1.153 nan 8.290 nan 0.000 0.784 509 F N 0.325 120.209 119.950 -0.111 0.000 2.699 509 F HA 0.469 4.996 4.527 0.000 0.000 0.298 509 F C 0.690 176.401 175.800 -0.148 0.000 1.154 509 F CA -0.265 57.653 58.000 -0.137 0.000 1.457 509 F CB -0.149 38.739 39.000 -0.186 0.000 1.106 509 F HN -0.084 nan 8.300 nan 0.000 0.585 510 I N 1.394 121.737 120.570 -0.378 0.000 2.859 510 I HA 0.135 4.305 4.170 0.000 0.000 0.296 510 I C 0.737 176.736 176.117 -0.197 0.000 1.300 510 I CA -0.303 60.839 61.300 -0.265 0.000 1.020 510 I CB 0.268 37.999 38.000 -0.449 0.000 1.823 510 I HN 0.104 nan 8.210 nan 0.000 0.599 511 E N 2.456 122.601 120.200 -0.092 0.000 2.276 511 E HA -0.244 4.106 4.350 0.000 0.000 0.226 511 E C 1.196 177.755 176.600 -0.068 0.000 1.090 511 E CA 1.686 58.049 56.400 -0.061 0.000 0.930 511 E CB -0.012 29.683 29.700 -0.008 0.000 0.791 511 E HN 0.733 nan 8.360 nan 0.000 0.467 512 G N -0.969 107.794 108.800 -0.063 0.000 2.949 512 G HA2 0.575 4.535 3.960 0.000 0.000 0.285 512 G HA3 0.575 4.535 3.960 0.000 0.000 0.285 512 G C -0.768 174.051 174.900 -0.136 0.000 1.395 512 G CA -0.300 44.765 45.100 -0.059 0.000 0.901 512 G HN 0.245 nan 8.290 nan 0.000 0.519 513 G N -1.713 107.034 108.800 -0.088 0.000 2.471 513 G HA2 0.516 4.476 3.960 0.000 0.000 0.332 513 G HA3 0.516 4.476 3.960 0.000 0.000 0.332 513 G C -1.236 173.703 174.900 0.066 0.000 1.176 513 G CA -0.612 44.402 45.100 -0.142 0.000 0.949 513 G HN 0.378 nan 8.290 nan 0.000 0.488 514 W N 1.780 123.095 121.300 0.024 0.000 2.282 514 W HA 0.311 4.971 4.660 0.000 0.000 0.322 514 W C 1.368 177.807 176.519 -0.132 0.000 1.011 514 W CA -1.060 56.279 57.345 -0.010 0.000 1.392 514 W CB 0.359 29.847 29.460 0.047 0.000 1.215 514 W HN 0.723 nan 8.180 nan 0.000 0.394 515 T N -1.244 113.366 114.554 0.093 0.000 2.977 515 T HA -0.116 4.234 4.350 0.000 0.000 0.271 515 T C 1.917 176.536 174.700 -0.134 0.000 1.105 515 T CA 1.596 63.691 62.100 -0.008 0.000 1.116 515 T CB 0.013 68.884 68.868 0.006 0.000 0.878 515 T HN 0.372 nan 8.240 nan 0.000 0.509 516 G N 1.273 109.880 108.800 -0.321 0.000 2.402 516 G HA2 0.084 4.045 3.960 0.000 0.000 0.216 516 G HA3 0.084 4.045 3.960 0.000 0.000 0.216 516 G C 0.538 174.949 174.900 -0.815 0.000 1.162 516 G CA 0.221 44.846 45.100 -0.791 0.000 0.777 516 G HN 0.576 nan 8.290 nan 0.000 0.539 517 L N 1.891 122.750 121.223 -0.607 0.000 2.462 517 L HA 0.287 4.627 4.340 0.000 0.000 0.272 517 L C 0.544 177.359 176.870 -0.092 0.000 1.166 517 L CA -0.122 54.620 54.840 -0.163 0.000 0.880 517 L CB 0.726 42.910 42.059 0.208 0.000 1.142 517 L HN 0.330 nan 8.230 nan 0.000 0.473 518 I N 1.181 121.712 120.570 -0.065 0.000 3.578 518 I HA 0.332 4.502 4.170 0.000 0.000 0.321 518 I C -0.469 175.612 176.117 -0.060 0.000 1.510 518 I CA 0.016 61.279 61.300 -0.062 0.000 1.002 518 I CB -0.031 37.928 38.000 -0.067 0.000 1.427 518 I HN 0.547 nan 8.210 nan 0.000 0.575 519 D N 1.090 121.460 120.400 -0.051 0.000 2.500 519 D HA 0.465 5.105 4.640 0.000 0.000 0.217 519 D C 1.042 177.266 176.300 -0.127 0.000 1.159 519 D CA 0.455 54.414 54.000 -0.069 0.000 0.828 519 D CB 2.389 43.175 40.800 -0.022 0.000 1.039 519 D HN 0.510 nan 8.370 nan 0.000 0.512 520 G N -0.436 108.274 108.800 -0.151 0.000 2.489 520 G HA2 0.188 4.148 3.960 0.000 0.000 0.305 520 G HA3 0.188 4.148 3.960 0.000 0.000 0.305 520 G C -0.952 173.801 174.900 -0.245 0.000 1.311 520 G CA -0.651 44.284 45.100 -0.274 0.000 0.813 520 G HN -0.106 nan 8.290 nan 0.000 0.480 521 W N -0.423 120.625 121.300 -0.421 0.000 2.576 521 W HA 0.304 4.965 4.660 0.000 0.000 0.275 521 W C 0.096 176.281 176.519 -0.556 0.000 1.241 521 W CA 0.298 57.265 57.345 -0.630 0.000 1.328 521 W CB -0.252 28.574 29.460 -1.057 0.000 1.092 521 W HN 0.333 nan 8.180 nan 0.000 0.586 522 Y N -0.186 120.182 120.300 0.113 0.000 2.409 522 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 522 Y C 0.720 176.590 175.900 -0.051 0.000 0.973 522 Y CA -0.807 57.280 58.100 -0.022 0.000 1.064 522 Y CB 1.629 40.060 38.460 -0.048 0.000 1.207 522 Y HN -0.178 nan 8.280 nan 0.000 0.452 523 G N 0.933 109.774 108.800 0.069 0.000 2.619 523 G HA2 0.554 4.514 3.960 0.000 0.000 0.305 523 G HA3 0.554 4.514 3.960 0.000 0.000 0.305 523 G C -2.335 172.643 174.900 0.130 0.000 1.330 523 G CA -0.911 44.213 45.100 0.040 0.000 0.789 523 G HN 0.410 nan 8.290 nan 0.000 0.487 524 Y N -0.942 119.658 120.300 0.499 0.000 2.549 524 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 524 Y C 1.124 177.234 175.900 0.349 0.000 1.053 524 Y CA -0.925 57.485 58.100 0.517 0.000 1.105 524 Y CB 1.899 40.536 38.460 0.295 0.000 1.258 524 Y HN 0.661 nan 8.280 nan 0.000 0.478 525 H N 0.882 120.086 119.070 0.224 0.000 2.300 525 H HA 0.041 4.597 4.556 0.000 0.000 0.322 525 H C -0.159 175.200 175.328 0.051 0.000 1.088 525 H CA 2.080 57.938 56.048 -0.317 0.000 1.532 525 H CB 0.173 29.512 29.762 -0.705 0.000 1.488 525 H HN 0.842 nan 8.280 nan 0.000 0.607 526 H N 0.852 120.082 119.070 0.268 0.000 4.445 526 H HA -0.174 4.383 4.556 0.000 0.000 0.289 526 H C -1.244 174.180 175.328 0.160 0.000 0.656 526 H CA 0.856 57.016 56.048 0.186 0.000 0.800 526 H CB -1.482 28.345 29.762 0.109 0.000 1.122 526 H HN 0.635 nan 8.280 nan 0.000 0.319 527 Q N 4.329 123.968 119.800 -0.267 0.000 3.090 527 Q HA 0.274 4.614 4.340 0.000 0.000 0.241 527 Q C -0.715 175.130 176.000 -0.258 0.000 0.958 527 Q CA -0.586 55.018 55.803 -0.332 0.000 0.715 527 Q CB 0.503 29.120 28.738 -0.201 0.000 1.298 527 Q HN 0.657 nan 8.270 nan 0.000 0.468 528 N N 0.613 119.088 118.700 -0.375 0.000 2.447 528 N HA 0.089 4.829 4.740 0.000 0.000 0.271 528 N C 0.722 176.162 175.510 -0.116 0.000 1.226 528 N CA -0.051 52.894 53.050 -0.175 0.000 0.980 528 N CB 0.996 39.416 38.487 -0.111 0.000 1.206 528 N HN 0.393 nan 8.380 nan 0.000 0.558 529 E N -0.044 120.119 120.200 -0.061 0.000 2.038 529 E HA -0.260 4.090 4.350 0.000 0.000 0.195 529 E C 1.400 177.980 176.600 -0.033 0.000 1.000 529 E CA 1.319 57.696 56.400 -0.038 0.000 0.803 529 E CB -0.149 29.539 29.700 -0.019 0.000 0.750 529 E HN 0.645 nan 8.360 nan 0.000 0.448 530 Q N 0.127 119.913 119.800 -0.023 0.000 2.308 530 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 530 Q C 0.840 176.837 176.000 -0.005 0.000 0.985 530 Q CA 0.920 56.720 55.803 -0.005 0.000 0.881 530 Q CB 0.082 28.829 28.738 0.014 0.000 0.917 530 Q HN 0.259 nan 8.270 nan 0.000 0.443 531 G N -1.414 107.363 108.800 -0.037 0.000 2.356 531 G HA2 0.179 4.139 3.960 0.000 0.000 0.300 531 G HA3 0.179 4.139 3.960 0.000 0.000 0.300 531 G C -1.167 173.649 174.900 -0.139 0.000 1.331 531 G CA -0.573 44.501 45.100 -0.042 0.000 0.905 531 G HN 0.020 nan 8.290 nan 0.000 0.587 532 S N -1.690 113.963 115.700 -0.078 0.000 2.721 532 S HA 1.034 5.504 4.470 0.000 0.000 0.296 532 S C 0.616 175.261 174.600 0.075 0.000 1.093 532 S CA 0.607 58.742 58.200 -0.107 0.000 0.959 532 S CB 1.351 64.537 63.200 -0.023 0.000 1.301 532 S HN 2.523 nan 8.310 nan 0.000 0.550 533 G N -0.591 108.130 108.800 -0.132 0.000 2.302 533 G HA2 0.275 4.235 3.960 0.000 0.000 0.276 533 G HA3 0.275 4.235 3.960 0.000 0.000 0.276 533 G C -2.482 171.996 174.900 -0.704 0.000 1.316 533 G CA -0.854 44.088 45.100 -0.264 0.000 0.988 533 G HN 0.503 nan 8.290 nan 0.000 0.479 534 Y N -0.423 119.739 120.300 -0.229 0.000 2.553 534 Y HA 0.802 5.352 4.550 0.000 0.000 0.347 534 Y C 0.418 176.290 175.900 -0.046 0.000 1.019 534 Y CA -0.193 57.790 58.100 -0.195 0.000 1.032 534 Y CB 2.570 40.918 38.460 -0.187 0.000 1.284 534 Y HN 1.415 nan 8.280 nan 0.000 0.466 535 A N 1.123 124.083 122.820 0.234 0.000 2.437 535 A HA 0.838 5.158 4.320 0.000 0.000 0.293 535 A C -1.287 176.470 177.584 0.288 0.000 1.038 535 A CA -0.476 51.682 52.037 0.201 0.000 0.708 535 A CB 0.682 19.758 19.000 0.126 0.000 1.251 535 A HN 0.978 nan 8.150 nan 0.000 0.409 536 A N 1.398 124.332 122.820 0.189 0.000 2.340 536 A HA 0.585 4.905 4.320 0.000 0.000 0.268 536 A C -0.237 177.450 177.584 0.172 0.000 1.100 536 A CA -0.216 51.910 52.037 0.149 0.000 0.803 536 A CB 0.340 19.374 19.000 0.056 0.000 1.043 536 A HN 0.754 nan 8.150 nan 0.000 0.488 537 D N 1.696 122.177 120.400 0.136 0.000 2.441 537 D HA 0.159 4.799 4.640 0.000 0.000 0.221 537 D C 1.033 177.409 176.300 0.127 0.000 1.156 537 D CA -0.225 53.879 54.000 0.174 0.000 0.896 537 D CB 0.587 41.440 40.800 0.089 0.000 1.028 537 D HN 0.405 nan 8.370 nan 0.000 0.509 538 Q N 3.015 122.877 119.800 0.102 0.000 1.998 538 Q HA -0.256 4.084 4.340 0.000 0.000 0.209 538 Q C 1.601 177.648 176.000 0.078 0.000 1.002 538 Q CA 1.485 57.324 55.803 0.061 0.000 0.858 538 Q CB -0.497 28.269 28.738 0.047 0.000 0.932 538 Q HN 0.439 nan 8.270 nan 0.000 0.416 539 K N 0.619 121.074 120.400 0.091 0.000 2.066 539 K HA -0.211 4.109 4.320 0.000 0.000 0.221 539 K C 2.156 178.825 176.600 0.116 0.000 1.056 539 K CA 2.341 58.683 56.287 0.092 0.000 0.950 539 K CB -0.566 31.989 32.500 0.092 0.000 0.726 539 K HN 0.168 nan 8.250 nan 0.000 0.456 540 S N -0.624 115.165 115.700 0.148 0.000 2.349 540 S HA -0.133 4.337 4.470 0.000 0.000 0.216 540 S C 2.034 176.837 174.600 0.339 0.000 1.033 540 S CA 1.791 60.126 58.200 0.225 0.000 1.021 540 S CB -0.888 62.476 63.200 0.273 0.000 0.968 540 S HN 0.505 nan 8.310 nan 0.000 0.426 541 T N 1.882 116.605 114.554 0.283 0.000 2.685 541 T HA -0.221 4.129 4.350 0.000 0.000 0.268 541 T C 2.007 176.737 174.700 0.050 0.000 1.034 541 T CA 1.904 64.051 62.100 0.078 0.000 1.149 541 T CB -0.416 68.368 68.868 -0.140 0.000 0.860 541 T HN 0.260 nan 8.240 nan 0.000 0.449 542 Q N 1.281 121.114 119.800 0.055 0.000 2.016 542 Q HA -0.025 4.316 4.340 0.000 0.000 0.200 542 Q C 2.215 178.288 176.000 0.123 0.000 0.978 542 Q CA 1.410 57.239 55.803 0.043 0.000 0.833 542 Q CB -0.534 28.224 28.738 0.032 0.000 0.895 542 Q HN 0.381 nan 8.270 nan 0.000 0.427 543 N N -0.094 118.702 118.700 0.161 0.000 2.205 543 N HA -0.160 4.580 4.740 0.000 0.000 0.186 543 N C 1.369 177.067 175.510 0.314 0.000 1.015 543 N CA 1.354 54.521 53.050 0.195 0.000 0.862 543 N CB -0.282 38.309 38.487 0.173 0.000 0.986 543 N HN 0.392 nan 8.380 nan 0.000 0.429 544 A N 1.075 124.144 122.820 0.415 0.000 1.872 544 A HA 0.010 4.330 4.320 0.000 0.000 0.214 544 A C 2.335 180.305 177.584 0.643 0.000 1.187 544 A CA 0.617 53.049 52.037 0.659 0.000 0.614 544 A CB -0.515 18.979 19.000 0.824 0.000 0.826 544 A HN 0.168 nan 8.150 nan 0.000 0.442 545 I N 0.178 121.011 120.570 0.438 0.000 2.208 545 I HA -0.265 3.905 4.170 0.000 0.000 0.245 545 I C 1.873 178.111 176.117 0.201 0.000 1.097 545 I CA 1.507 62.963 61.300 0.261 0.000 1.363 545 I CB -0.478 37.498 38.000 -0.040 0.000 1.051 545 I HN 0.298 nan 8.210 nan 0.000 0.413 546 D N 0.956 121.452 120.400 0.159 0.000 2.084 546 D HA -0.144 4.496 4.640 0.000 0.000 0.194 546 D C 2.186 178.544 176.300 0.098 0.000 0.990 546 D CA 1.760 55.824 54.000 0.106 0.000 0.826 546 D CB -0.642 40.212 40.800 0.091 0.000 0.971 546 D HN 0.408 nan 8.370 nan 0.000 0.453 547 G N 1.422 110.299 108.800 0.128 0.000 2.446 547 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 547 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 547 G C 1.616 176.486 174.900 -0.050 0.000 1.168 547 G CA 0.365 45.467 45.100 0.003 0.000 0.771 547 G HN 0.159 nan 8.290 nan 0.000 0.551 548 I N 1.367 121.976 120.570 0.065 0.000 2.252 548 I HA -0.101 4.069 4.170 0.000 0.000 0.245 548 I C 2.898 179.051 176.117 0.060 0.000 1.102 548 I CA 1.376 62.709 61.300 0.056 0.000 1.385 548 I CB -1.581 36.551 38.000 0.220 0.000 1.064 548 I HN 0.102 nan 8.210 nan 0.000 0.414 549 T N 0.829 115.438 114.554 0.092 0.000 2.708 549 T HA -0.207 4.143 4.350 0.000 0.000 0.266 549 T C 1.768 176.483 174.700 0.025 0.000 1.037 549 T CA 1.970 64.107 62.100 0.062 0.000 1.146 549 T CB -0.406 68.498 68.868 0.060 0.000 0.865 549 T HN 0.281 nan 8.240 nan 0.000 0.435 550 N N 0.703 119.410 118.700 0.012 0.000 2.223 550 N HA -0.071 4.669 4.740 0.000 0.000 0.185 550 N C 1.751 177.246 175.510 -0.026 0.000 1.016 550 N CA 1.045 54.090 53.050 -0.008 0.000 0.863 550 N CB -0.055 38.423 38.487 -0.015 0.000 0.983 550 N HN 0.371 nan 8.380 nan 0.000 0.429 551 K N -0.138 120.235 120.400 -0.044 0.000 2.001 551 K HA -0.059 4.262 4.320 0.000 0.000 0.208 551 K C 1.639 178.221 176.600 -0.030 0.000 1.048 551 K CA 1.223 57.474 56.287 -0.060 0.000 0.932 551 K CB -0.156 32.282 32.500 -0.104 0.000 0.715 551 K HN -0.004 nan 8.250 nan 0.000 0.437 552 V N 2.534 122.441 119.914 -0.011 0.000 2.332 552 V HA -0.272 3.848 4.120 0.000 0.000 0.248 552 V C 2.060 178.154 176.094 -0.001 0.000 1.055 552 V CA 1.978 64.278 62.300 -0.000 0.000 1.038 552 V CB -0.736 31.097 31.823 0.017 0.000 0.651 552 V HN 0.416 nan 8.190 nan 0.000 0.450 553 N N 0.259 118.960 118.700 0.000 0.000 2.104 553 N HA -0.137 4.603 4.740 0.000 0.000 0.190 553 N C 2.105 177.613 175.510 -0.003 0.000 1.024 553 N CA 1.809 54.858 53.050 -0.001 0.000 0.853 553 N CB -0.439 38.048 38.487 0.001 0.000 1.008 553 N HN 0.403 nan 8.380 nan 0.000 0.424 554 S N 0.331 116.027 115.700 -0.007 0.000 2.382 554 S HA -0.044 4.427 4.470 0.000 0.000 0.228 554 S C 2.226 176.826 174.600 0.000 0.000 1.027 554 S CA 0.562 58.759 58.200 -0.005 0.000 0.991 554 S CB -0.146 63.046 63.200 -0.013 0.000 0.823 554 S HN 0.085 nan 8.310 nan 0.000 0.469 555 V N 1.647 121.560 119.914 -0.002 0.000 2.244 555 V HA -0.155 3.965 4.120 0.000 0.000 0.244 555 V C 2.109 178.208 176.094 0.007 0.000 1.042 555 V CA 1.530 63.834 62.300 0.006 0.000 1.006 555 V CB -0.602 31.222 31.823 0.001 0.000 0.641 555 V HN 0.349 nan 8.190 nan 0.000 0.446 556 I N 0.249 120.818 120.570 -0.002 0.000 2.248 556 I HA -0.268 3.902 4.170 0.000 0.000 0.248 556 I C 2.413 178.522 176.117 -0.014 0.000 1.107 556 I CA 1.568 62.861 61.300 -0.011 0.000 1.373 556 I CB -0.677 37.315 38.000 -0.015 0.000 1.055 556 I HN 0.407 nan 8.210 nan 0.000 0.418 557 E N 0.134 120.330 120.200 -0.006 0.000 2.085 557 E HA -0.234 4.116 4.350 0.000 0.000 0.194 557 E C 2.024 178.625 176.600 0.003 0.000 0.994 557 E CA 0.956 57.354 56.400 -0.003 0.000 0.801 557 E CB -0.119 29.583 29.700 0.003 0.000 0.743 557 E HN 0.325 nan 8.360 nan 0.000 0.453 558 K N -0.062 120.350 120.400 0.018 0.000 2.209 558 K HA -0.044 4.276 4.320 0.000 0.000 0.204 558 K C 0.723 177.343 176.600 0.034 0.000 1.048 558 K CA 0.698 57.012 56.287 0.045 0.000 0.940 558 K CB -0.054 32.490 32.500 0.072 0.000 0.729 558 K HN 0.163 nan 8.250 nan 0.000 0.451 559 M N 1.831 121.423 119.600 -0.013 0.000 2.180 559 M HA 0.154 4.634 4.480 0.000 0.000 0.358 559 M C 0.105 176.314 176.300 -0.151 0.000 1.233 559 M CA -0.604 54.634 55.300 -0.104 0.000 1.114 559 M CB 0.485 33.035 32.600 -0.084 0.000 1.594 559 M HN -0.098 nan 8.290 nan 0.000 0.467 560 N N 1.081 119.626 118.700 -0.259 0.000 2.463 560 N HA 0.357 5.097 4.740 0.000 0.000 0.270 560 N C -0.348 175.030 175.510 -0.220 0.000 1.205 560 N CA -0.150 52.783 53.050 -0.194 0.000 0.974 560 N CB 0.761 39.137 38.487 -0.185 0.000 1.197 560 N HN 0.474 nan 8.380 nan 0.000 0.504 561 T N 1.010 115.450 114.554 -0.189 0.000 2.897 561 T HA 0.072 4.422 4.350 0.000 0.000 0.294 561 T C 0.434 174.895 174.700 -0.398 0.000 1.004 561 T CA -0.166 61.728 62.100 -0.344 0.000 1.106 561 T CB 0.642 69.199 68.868 -0.519 0.000 0.949 561 T HN 0.314 nan 8.240 nan 0.000 0.520 562 Q N 2.246 121.816 119.800 -0.383 0.000 2.322 562 Q HA 0.453 4.793 4.340 0.000 0.000 0.256 562 Q C -1.149 174.649 176.000 -0.337 0.000 0.960 562 Q CA -0.108 55.546 55.803 -0.248 0.000 0.934 562 Q CB 0.167 28.805 28.738 -0.167 0.000 1.200 562 Q HN 0.521 nan 8.270 nan 0.000 0.435 563 F N 0.152 120.063 119.950 -0.064 0.000 2.363 563 F HA 0.388 4.915 4.527 0.000 0.000 0.332 563 F C 0.924 176.703 175.800 -0.034 0.000 1.039 563 F CA -0.884 57.088 58.000 -0.046 0.000 1.127 563 F CB 0.254 39.228 39.000 -0.044 0.000 1.701 563 F HN 0.232 nan 8.300 nan 0.000 0.532 564 T N 1.724 116.408 114.554 0.216 0.000 2.792 564 T HA 0.395 4.745 4.350 0.000 0.000 0.286 564 T C -0.305 174.443 174.700 0.080 0.000 0.970 564 T CA 0.127 62.288 62.100 0.102 0.000 1.187 564 T CB -0.532 68.382 68.868 0.078 0.000 0.915 564 T HN 0.617 nan 8.240 nan 0.000 0.529 565 A N 4.036 126.889 122.820 0.055 0.000 2.605 565 A HA 0.619 4.940 4.320 0.000 0.000 0.293 565 A C -0.008 177.601 177.584 0.041 0.000 1.216 565 A CA -0.824 51.243 52.037 0.049 0.000 0.742 565 A CB 0.575 19.604 19.000 0.049 0.000 1.170 565 A HN 0.804 nan 8.150 nan 0.000 0.443 566 V N 0.155 120.090 119.914 0.036 0.000 2.881 566 V HA 0.998 5.118 4.120 0.000 0.000 0.316 566 V C 0.764 176.879 176.094 0.033 0.000 1.070 566 V CA -0.147 62.171 62.300 0.029 0.000 0.976 566 V CB 1.102 32.935 31.823 0.017 0.000 1.038 566 V HN 1.032 nan 8.190 nan 0.000 0.446 567 G N 1.339 110.159 108.800 0.033 0.000 2.631 567 G HA2 0.482 4.442 3.960 0.000 0.000 0.271 567 G HA3 0.482 4.442 3.960 0.000 0.000 0.271 567 G C -0.465 174.436 174.900 0.002 0.000 1.302 567 G CA -0.655 44.471 45.100 0.042 0.000 1.002 567 G HN 0.898 nan 8.290 nan 0.000 0.519 568 K N -0.725 119.668 120.400 -0.013 0.000 2.477 568 K HA 0.388 4.708 4.320 0.000 0.000 0.255 568 K C -0.829 175.606 176.600 -0.274 0.000 0.952 568 K CA -0.652 55.525 56.287 -0.183 0.000 0.826 568 K CB 2.893 35.237 32.500 -0.260 0.000 1.331 568 K HN 0.522 nan 8.250 nan 0.000 0.437 569 E N 1.006 120.952 120.200 -0.423 0.000 2.222 569 E HA 0.531 4.881 4.350 0.000 0.000 0.267 569 E C -1.328 174.871 176.600 -0.668 0.000 0.963 569 E CA -0.700 55.516 56.400 -0.306 0.000 0.837 569 E CB 1.071 30.683 29.700 -0.147 0.000 1.183 569 E HN 0.259 nan 8.360 nan 0.000 0.403 570 F N 1.234 121.191 119.950 0.011 0.000 2.591 570 F HA 0.208 4.735 4.527 0.000 0.000 0.309 570 F C 0.230 176.034 175.800 0.008 0.000 1.098 570 F CA -1.090 56.916 58.000 0.010 0.000 0.937 570 F CB 1.260 40.266 39.000 0.010 0.000 1.250 570 F HN 0.411 nan 8.300 nan 0.000 0.447 571 N N 1.023 119.825 118.700 0.171 0.000 2.366 571 N HA 0.204 4.944 4.740 0.000 0.000 0.277 571 N C 0.598 176.167 175.510 0.099 0.000 1.275 571 N CA -0.657 52.453 53.050 0.100 0.000 0.964 571 N CB 0.380 38.904 38.487 0.062 0.000 1.167 571 N HN 0.684 nan 8.380 nan 0.000 0.568 572 K N -0.805 119.632 120.400 0.062 0.000 2.442 572 K HA -0.049 4.271 4.320 0.000 0.000 0.198 572 K C 0.479 177.102 176.600 0.038 0.000 1.044 572 K CA 1.249 57.564 56.287 0.046 0.000 0.948 572 K CB -0.423 32.096 32.500 0.032 0.000 0.762 572 K HN 0.504 nan 8.250 nan 0.000 0.472 573 L N 1.233 122.483 121.223 0.045 0.000 2.965 573 L HA 0.219 4.559 4.340 0.000 0.000 0.254 573 L C -0.007 176.887 176.870 0.041 0.000 1.220 573 L CA -0.056 54.805 54.840 0.034 0.000 1.023 573 L CB 0.316 42.392 42.059 0.029 0.000 1.355 573 L HN 0.181 nan 8.230 nan 0.000 0.545 574 E N -0.231 120.003 120.200 0.058 0.000 3.157 574 E HA 0.040 4.390 4.350 0.000 0.000 0.203 574 E C 0.973 177.551 176.600 -0.037 0.000 0.982 574 E CA -0.124 56.310 56.400 0.058 0.000 1.217 574 E CB 0.812 30.628 29.700 0.195 0.000 1.123 574 E HN 0.171 nan 8.360 nan 0.000 0.457 575 K N 1.230 121.606 120.400 -0.041 0.000 2.147 575 K HA -0.095 4.225 4.320 0.000 0.000 0.205 575 K C 1.842 178.359 176.600 -0.139 0.000 1.049 575 K CA 1.080 57.315 56.287 -0.086 0.000 0.936 575 K CB 0.249 32.722 32.500 -0.045 0.000 0.722 575 K HN 0.048 nan 8.250 nan 0.000 0.446 576 R N 0.601 121.038 120.500 -0.106 0.000 2.066 576 R HA -0.087 4.253 4.340 0.000 0.000 0.232 576 R C 2.442 178.640 176.300 -0.169 0.000 1.131 576 R CA 1.873 57.908 56.100 -0.108 0.000 0.955 576 R CB -0.455 29.807 30.300 -0.063 0.000 0.851 576 R HN 0.411 nan 8.270 nan 0.000 0.432 577 I N -1.544 118.903 120.570 -0.205 0.000 2.617 577 I HA -0.063 4.107 4.170 0.000 0.000 0.256 577 I C 2.128 177.829 176.117 -0.694 0.000 1.167 577 I CA 1.304 62.436 61.300 -0.279 0.000 1.469 577 I CB -0.373 37.566 38.000 -0.101 0.000 1.098 577 I HN 0.150 nan 8.210 nan 0.000 0.436 578 E N 2.072 121.681 120.200 -0.984 0.000 2.077 578 E HA -0.246 4.104 4.350 0.000 0.000 0.193 578 E C 1.802 178.083 176.600 -0.533 0.000 0.989 578 E CA 1.625 57.252 56.400 -1.288 0.000 0.800 578 E CB 0.024 29.318 29.700 -0.677 0.000 0.746 578 E HN 0.538 nan 8.360 nan 0.000 0.452 579 N N 0.848 119.356 118.700 -0.320 0.000 2.188 579 N HA -0.132 4.608 4.740 0.000 0.000 0.184 579 N C 1.937 177.361 175.510 -0.142 0.000 1.018 579 N CA 0.548 53.493 53.050 -0.175 0.000 0.858 579 N CB -0.330 38.084 38.487 -0.122 0.000 0.989 579 N HN 0.252 nan 8.380 nan 0.000 0.426 580 L N 1.021 122.150 121.223 -0.157 0.000 2.046 580 L HA -0.194 4.146 4.340 0.000 0.000 0.208 580 L C 1.964 178.795 176.870 -0.066 0.000 1.077 580 L CA 1.466 56.248 54.840 -0.096 0.000 0.747 580 L CB -0.302 41.708 42.059 -0.081 0.000 0.896 580 L HN 0.140 nan 8.230 nan 0.000 0.432 581 N N 0.272 118.917 118.700 -0.092 0.000 2.166 581 N HA -0.258 4.482 4.740 0.000 0.000 0.186 581 N C 1.685 177.213 175.510 0.029 0.000 1.019 581 N CA 1.616 54.676 53.050 0.017 0.000 0.856 581 N CB -0.206 38.339 38.487 0.096 0.000 0.993 581 N HN 0.316 nan 8.380 nan 0.000 0.426 582 N N 0.498 119.184 118.700 -0.025 0.000 2.216 582 N HA -0.167 4.573 4.740 0.000 0.000 0.183 582 N C 1.567 177.073 175.510 -0.007 0.000 1.017 582 N CA 0.866 53.916 53.050 -0.000 0.000 0.861 582 N CB -0.100 38.372 38.487 -0.025 0.000 0.986 582 N HN 0.332 nan 8.380 nan 0.000 0.428 583 K N 0.639 121.018 120.400 -0.035 0.000 2.147 583 K HA -0.039 4.281 4.320 0.000 0.000 0.205 583 K C 1.829 178.389 176.600 -0.066 0.000 1.049 583 K CA 0.796 57.051 56.287 -0.053 0.000 0.936 583 K CB 0.172 32.631 32.500 -0.067 0.000 0.722 583 K HN -0.033 nan 8.250 nan 0.000 0.446 584 V N 1.554 121.449 119.914 -0.031 0.000 2.407 584 V HA -0.177 3.943 4.120 0.000 0.000 0.245 584 V C 1.657 177.793 176.094 0.069 0.000 1.041 584 V CA 1.794 64.080 62.300 -0.023 0.000 1.040 584 V CB -0.328 31.546 31.823 0.085 0.000 0.671 584 V HN 0.361 nan 8.190 nan 0.000 0.455 585 D N 0.251 120.717 120.400 0.110 0.000 2.084 585 D HA -0.153 4.487 4.640 0.000 0.000 0.194 585 D C 1.921 178.295 176.300 0.124 0.000 0.990 585 D CA 1.456 55.549 54.000 0.156 0.000 0.826 585 D CB -0.321 40.553 40.800 0.124 0.000 0.971 585 D HN 0.374 nan 8.370 nan 0.000 0.453 586 D N 0.184 120.618 120.400 0.058 0.000 2.144 586 D HA -0.090 4.550 4.640 0.000 0.000 0.199 586 D C 2.104 178.409 176.300 0.008 0.000 0.984 586 D CA 1.174 55.197 54.000 0.038 0.000 0.834 586 D CB -0.585 40.220 40.800 0.008 0.000 0.955 586 D HN 0.245 nan 8.370 nan 0.000 0.465 587 G N 0.326 109.082 108.800 -0.072 0.000 2.514 587 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 587 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 587 G C 1.543 176.333 174.900 -0.183 0.000 1.198 587 G CA 0.420 45.394 45.100 -0.210 0.000 0.780 587 G HN 0.266 nan 8.290 nan 0.000 0.565 588 F N -0.088 119.900 119.950 0.063 0.000 2.293 588 F HA 0.067 4.594 4.527 0.000 0.000 0.300 588 F C 2.406 178.331 175.800 0.208 0.000 1.086 588 F CA 0.295 58.367 58.000 0.121 0.000 1.375 588 F CB -0.092 39.042 39.000 0.224 0.000 1.045 588 F HN 0.132 nan 8.300 nan 0.000 0.516 589 L N 0.465 121.882 121.223 0.323 0.000 2.017 589 L HA -0.213 4.127 4.340 0.000 0.000 0.208 589 L C 1.824 178.817 176.870 0.207 0.000 1.073 589 L CA 1.971 56.969 54.840 0.264 0.000 0.745 589 L CB -0.926 41.235 42.059 0.170 0.000 0.894 589 L HN -0.045 nan 8.230 nan 0.000 0.432 590 D N -0.355 120.115 120.400 0.117 0.000 2.178 590 D HA -0.141 4.499 4.640 0.000 0.000 0.202 590 D C 2.330 178.678 176.300 0.079 0.000 0.974 590 D CA 1.176 55.224 54.000 0.080 0.000 0.841 590 D CB -0.000 40.807 40.800 0.012 0.000 0.953 590 D HN 0.313 nan 8.370 nan 0.000 0.478 591 I N -0.359 120.222 120.570 0.018 0.000 2.179 591 I HA -0.212 3.958 4.170 0.000 0.000 0.242 591 I C 2.287 178.364 176.117 -0.066 0.000 1.088 591 I CA 0.978 62.217 61.300 -0.101 0.000 1.357 591 I CB -1.223 36.631 38.000 -0.244 0.000 1.051 591 I HN 0.150 nan 8.210 nan 0.000 0.409 592 W N 1.147 122.551 121.300 0.174 0.000 2.402 592 W HA -0.132 4.528 4.660 0.000 0.000 0.286 592 W C 2.720 179.308 176.519 0.114 0.000 1.221 592 W CA 1.065 58.492 57.345 0.137 0.000 1.257 592 W CB -0.752 28.773 29.460 0.108 0.000 1.120 592 W HN 0.005 nan 8.180 nan 0.000 0.551 593 T N -0.464 114.276 114.554 0.309 0.000 2.777 593 T HA -0.288 4.062 4.350 0.000 0.000 0.266 593 T C 1.334 176.137 174.700 0.172 0.000 1.040 593 T CA 1.579 63.803 62.100 0.206 0.000 1.141 593 T CB -0.684 68.279 68.868 0.159 0.000 0.868 593 T HN 0.206 nan 8.240 nan 0.000 0.444 594 Y N 2.857 123.190 120.300 0.055 0.000 2.070 594 Y HA -0.235 4.316 4.550 0.000 0.000 0.280 594 Y C 2.246 178.161 175.900 0.025 0.000 1.148 594 Y CA 1.622 59.733 58.100 0.017 0.000 1.125 594 Y CB -0.569 37.877 38.460 -0.024 0.000 0.975 594 Y HN 0.094 nan 8.280 nan 0.000 0.492 595 N N 0.564 119.346 118.700 0.138 0.000 2.094 595 N HA -0.231 4.510 4.740 0.000 0.000 0.191 595 N C 1.934 177.464 175.510 0.033 0.000 1.023 595 N CA 1.747 54.829 53.050 0.054 0.000 0.857 595 N CB -0.901 37.658 38.487 0.120 0.000 1.013 595 N HN 0.579 nan 8.380 nan 0.000 0.426 596 A N 1.101 123.988 122.820 0.111 0.000 1.873 596 A HA -0.125 4.195 4.320 0.000 0.000 0.215 596 A C 2.098 179.680 177.584 -0.003 0.000 1.186 596 A CA 1.431 53.515 52.037 0.079 0.000 0.616 596 A CB -0.485 18.582 19.000 0.111 0.000 0.823 596 A HN 0.356 nan 8.150 nan 0.000 0.442 597 E N -0.330 119.847 120.200 -0.037 0.000 2.047 597 E HA -0.120 4.230 4.350 0.000 0.000 0.191 597 E C 2.016 178.538 176.600 -0.129 0.000 0.987 597 E CA 0.860 57.219 56.400 -0.069 0.000 0.799 597 E CB -0.269 29.395 29.700 -0.060 0.000 0.752 597 E HN 0.465 nan 8.360 nan 0.000 0.449 598 L N 1.366 122.436 121.223 -0.256 0.000 2.042 598 L HA -0.160 4.180 4.340 0.000 0.000 0.210 598 L C 2.379 179.154 176.870 -0.159 0.000 1.076 598 L CA 1.266 55.928 54.840 -0.296 0.000 0.749 598 L CB -0.442 41.248 42.059 -0.614 0.000 0.893 598 L HN 0.210 nan 8.230 nan 0.000 0.432 599 L N -0.532 120.623 121.223 -0.112 0.000 1.994 599 L HA -0.161 4.179 4.340 0.000 0.000 0.208 599 L C 2.479 179.325 176.870 -0.041 0.000 1.071 599 L CA 1.673 56.482 54.840 -0.052 0.000 0.745 599 L CB -0.725 41.328 42.059 -0.010 0.000 0.892 599 L HN 0.011 nan 8.230 nan 0.000 0.431 600 V N -0.344 119.548 119.914 -0.036 0.000 2.295 600 V HA -0.316 3.804 4.120 0.000 0.000 0.246 600 V C 2.584 178.659 176.094 -0.032 0.000 1.049 600 V CA 1.947 64.231 62.300 -0.027 0.000 1.024 600 V CB -0.637 31.175 31.823 -0.018 0.000 0.648 600 V HN 0.484 nan 8.190 nan 0.000 0.447 601 L N -0.797 120.398 121.223 -0.045 0.000 2.013 601 L HA -0.231 4.109 4.340 0.000 0.000 0.212 601 L C 2.413 179.262 176.870 -0.036 0.000 1.073 601 L CA 1.985 56.800 54.840 -0.042 0.000 0.753 601 L CB -0.302 41.721 42.059 -0.059 0.000 0.890 601 L HN 0.308 nan 8.230 nan 0.000 0.432 602 L N -0.373 120.824 121.223 -0.043 0.000 2.093 602 L HA -0.155 4.185 4.340 0.000 0.000 0.208 602 L C 2.589 179.444 176.870 -0.025 0.000 1.085 602 L CA 1.445 56.266 54.840 -0.032 0.000 0.755 602 L CB -0.913 41.124 42.059 -0.036 0.000 0.904 602 L HN 0.220 nan 8.230 nan 0.000 0.435 603 E N -0.613 119.570 120.200 -0.029 0.000 2.208 603 E HA -0.098 4.252 4.350 0.000 0.000 0.193 603 E C 1.874 178.458 176.600 -0.027 0.000 0.988 603 E CA 0.337 56.718 56.400 -0.032 0.000 0.828 603 E CB -0.224 29.454 29.700 -0.036 0.000 0.763 603 E HN 0.466 nan 8.360 nan 0.000 0.478 604 N N 1.209 119.898 118.700 -0.019 0.000 2.120 604 N HA -0.175 4.565 4.740 0.000 0.000 0.188 604 N C 1.817 177.325 175.510 -0.002 0.000 1.024 604 N CA 1.025 54.069 53.050 -0.010 0.000 0.852 604 N CB -0.202 38.279 38.487 -0.009 0.000 1.003 604 N HN 0.202 nan 8.380 nan 0.000 0.424 605 E N 1.150 121.348 120.200 -0.002 0.000 2.031 605 E HA -0.074 4.276 4.350 0.000 0.000 0.193 605 E C 1.870 178.483 176.600 0.023 0.000 0.994 605 E CA 1.128 57.533 56.400 0.009 0.000 0.800 605 E CB 0.095 29.797 29.700 0.003 0.000 0.752 605 E HN 0.121 nan 8.360 nan 0.000 0.447 606 R N -0.225 120.282 120.500 0.011 0.000 2.105 606 R HA -0.086 4.254 4.340 0.000 0.000 0.239 606 R C 2.434 178.744 176.300 0.018 0.000 1.135 606 R CA 1.725 57.835 56.100 0.018 0.000 0.967 606 R CB -1.154 29.135 30.300 -0.018 0.000 0.861 606 R HN 0.288 nan 8.270 nan 0.000 0.442 607 T N 2.147 116.690 114.554 -0.018 0.000 2.708 607 T HA -0.040 4.310 4.350 0.000 0.000 0.266 607 T C 2.078 176.772 174.700 -0.010 0.000 1.037 607 T CA 0.982 63.053 62.100 -0.049 0.000 1.146 607 T CB -0.178 68.657 68.868 -0.054 0.000 0.865 607 T HN 0.127 nan 8.240 nan 0.000 0.435 608 L N 0.945 122.198 121.223 0.051 0.000 2.046 608 L HA -0.133 4.207 4.340 0.000 0.000 0.208 608 L C 2.514 179.439 176.870 0.092 0.000 1.077 608 L CA 1.233 56.129 54.840 0.094 0.000 0.747 608 L CB -0.637 41.455 42.059 0.055 0.000 0.896 608 L HN 0.200 nan 8.230 nan 0.000 0.432 609 D N -0.268 120.197 120.400 0.109 0.000 2.144 609 D HA -0.209 4.431 4.640 0.000 0.000 0.199 609 D C 1.914 178.279 176.300 0.108 0.000 0.984 609 D CA 1.103 55.218 54.000 0.190 0.000 0.834 609 D CB -0.178 40.780 40.800 0.263 0.000 0.955 609 D HN 0.195 nan 8.370 nan 0.000 0.465 610 F N 2.079 121.956 119.950 -0.122 0.000 2.095 610 F HA -0.249 4.278 4.527 0.000 0.000 0.298 610 F C 2.395 178.037 175.800 -0.263 0.000 1.104 610 F CA 1.647 59.501 58.000 -0.243 0.000 1.232 610 F CB -0.442 38.382 39.000 -0.294 0.000 0.987 610 F HN 0.044 nan 8.300 nan 0.000 0.475 611 H N -0.541 118.398 119.070 -0.217 0.000 2.321 611 H HA -0.158 4.398 4.556 0.000 0.000 0.300 611 H C 2.049 177.186 175.328 -0.318 0.000 1.087 611 H CA 1.714 57.593 56.048 -0.281 0.000 1.319 611 H CB -0.862 28.799 29.762 -0.168 0.000 1.379 611 H HN 0.309 nan 8.280 nan 0.000 0.501 612 D N 0.235 120.581 120.400 -0.091 0.000 2.123 612 D HA -0.143 4.497 4.640 0.000 0.000 0.196 612 D C 2.435 178.550 176.300 -0.308 0.000 0.992 612 D CA 1.495 55.425 54.000 -0.116 0.000 0.833 612 D CB -0.151 40.692 40.800 0.071 0.000 0.954 612 D HN 0.200 nan 8.370 nan 0.000 0.455 613 S N -0.555 114.767 115.700 -0.630 0.000 2.382 613 S HA -0.137 4.333 4.470 0.000 0.000 0.228 613 S C 1.766 175.976 174.600 -0.649 0.000 1.027 613 S CA 1.218 58.784 58.200 -1.056 0.000 0.991 613 S CB -0.280 62.065 63.200 -1.426 0.000 0.823 613 S HN 0.245 nan 8.310 nan 0.000 0.469 614 N N 1.144 119.429 118.700 -0.690 0.000 2.142 614 N HA -0.049 4.691 4.740 0.000 0.000 0.186 614 N C 1.845 176.928 175.510 -0.712 0.000 1.023 614 N CA 1.375 53.964 53.050 -0.769 0.000 0.852 614 N CB -0.921 36.901 38.487 -1.108 0.000 0.998 614 N HN 0.279 nan 8.380 nan 0.000 0.424 615 V N 1.830 121.363 119.914 -0.635 0.000 2.261 615 V HA -0.258 3.862 4.120 0.000 0.000 0.246 615 V C 2.499 178.467 176.094 -0.209 0.000 1.047 615 V CA 1.702 63.756 62.300 -0.411 0.000 1.015 615 V CB -0.503 31.138 31.823 -0.303 0.000 0.642 615 V HN 0.266 nan 8.190 nan 0.000 0.446 616 K N 1.101 121.392 120.400 -0.182 0.000 2.020 616 K HA -0.232 4.089 4.320 0.000 0.000 0.212 616 K C 1.825 178.473 176.600 0.080 0.000 1.050 616 K CA 2.247 58.543 56.287 0.014 0.000 0.929 616 K CB -0.562 31.957 32.500 0.031 0.000 0.714 616 K HN 0.470 nan 8.250 nan 0.000 0.443 617 N N 0.406 119.066 118.700 -0.066 0.000 2.120 617 N HA -0.149 4.591 4.740 0.000 0.000 0.188 617 N C 1.622 177.131 175.510 -0.001 0.000 1.024 617 N CA 1.273 54.302 53.050 -0.035 0.000 0.852 617 N CB -0.442 37.975 38.487 -0.118 0.000 1.003 617 N HN 0.193 nan 8.380 nan 0.000 0.424 618 L N 0.369 121.558 121.223 -0.057 0.000 2.079 618 L HA -0.157 4.183 4.340 0.000 0.000 0.210 618 L C 2.133 179.060 176.870 0.096 0.000 1.081 618 L CA 1.483 56.311 54.840 -0.021 0.000 0.752 618 L CB -0.932 41.062 42.059 -0.109 0.000 0.896 618 L HN 0.142 nan 8.230 nan 0.000 0.433 619 Y N 0.552 120.890 120.300 0.063 0.000 2.060 619 Y HA -0.238 4.312 4.550 0.000 0.000 0.276 619 Y C 2.501 178.505 175.900 0.174 0.000 1.127 619 Y CA 2.130 60.352 58.100 0.202 0.000 1.104 619 Y CB -0.284 38.364 38.460 0.314 0.000 0.983 619 Y HN 0.231 nan 8.280 nan 0.000 0.483 620 E N 0.797 121.151 120.200 0.256 0.000 2.147 620 E HA -0.282 4.068 4.350 0.000 0.000 0.199 620 E C 2.097 178.690 176.600 -0.012 0.000 1.005 620 E CA 1.606 58.071 56.400 0.108 0.000 0.810 620 E CB -0.415 29.373 29.700 0.146 0.000 0.736 620 E HN 0.544 nan 8.360 nan 0.000 0.460 621 K N 0.873 121.270 120.400 -0.005 0.000 2.001 621 K HA -0.105 4.215 4.320 0.000 0.000 0.208 621 K C 2.209 178.747 176.600 -0.103 0.000 1.048 621 K CA 1.252 57.522 56.287 -0.028 0.000 0.932 621 K CB -0.060 32.442 32.500 0.003 0.000 0.715 621 K HN -0.051 nan 8.250 nan 0.000 0.437 622 V N 1.978 121.801 119.914 -0.152 0.000 2.287 622 V HA -0.282 3.838 4.120 0.000 0.000 0.248 622 V C 2.684 178.419 176.094 -0.598 0.000 1.053 622 V CA 2.230 64.328 62.300 -0.336 0.000 1.027 622 V CB -0.650 30.971 31.823 -0.335 0.000 0.646 622 V HN 0.454 nan 8.190 nan 0.000 0.447 623 R N 0.896 121.053 120.500 -0.572 0.000 2.094 623 R HA -0.214 4.126 4.340 0.000 0.000 0.239 623 R C 2.444 178.602 176.300 -0.236 0.000 1.137 623 R CA 2.342 58.198 56.100 -0.408 0.000 0.943 623 R CB -0.523 29.688 30.300 -0.148 0.000 0.850 623 R HN 0.660 nan 8.270 nan 0.000 0.433 624 S N -0.305 115.309 115.700 -0.142 0.000 2.547 624 S HA -0.098 4.372 4.470 0.000 0.000 0.235 624 S C 1.750 176.310 174.600 -0.068 0.000 0.980 624 S CA 0.678 58.834 58.200 -0.072 0.000 0.941 624 S CB 0.063 63.246 63.200 -0.028 0.000 0.763 624 S HN 0.464 nan 8.310 nan 0.000 0.532 625 Q N 0.457 120.176 119.800 -0.137 0.000 2.123 625 Q HA 0.213 4.553 4.340 0.000 0.000 0.196 625 Q C 2.084 178.034 176.000 -0.083 0.000 0.958 625 Q CA 1.000 56.756 55.803 -0.078 0.000 0.841 625 Q CB -0.142 28.509 28.738 -0.144 0.000 0.915 625 Q HN 0.585 nan 8.270 nan 0.000 0.455 626 L N 0.159 121.198 121.223 -0.306 0.000 2.179 626 L HA -0.090 4.250 4.340 0.000 0.000 0.208 626 L C 1.260 178.063 176.870 -0.111 0.000 1.096 626 L CA 0.590 55.245 54.840 -0.310 0.000 0.779 626 L CB -0.332 41.370 42.059 -0.595 0.000 0.922 626 L HN 0.178 nan 8.230 nan 0.000 0.443 627 K N -0.225 120.114 120.400 -0.101 0.000 3.478 627 K HA -0.331 3.989 4.320 0.000 0.000 0.200 627 K C 1.232 177.807 176.600 -0.042 0.000 0.746 627 K CA 2.249 58.513 56.287 -0.038 0.000 0.572 627 K CB -1.110 31.396 32.500 0.010 0.000 0.767 627 K HN 0.291 nan 8.250 nan 0.000 0.790 628 N N 1.076 119.770 118.700 -0.010 0.000 2.405 628 N HA -0.005 4.735 4.740 0.000 0.000 0.175 628 N C 0.797 176.306 175.510 -0.001 0.000 1.051 628 N CA 0.718 53.782 53.050 0.024 0.000 0.899 628 N CB -0.266 38.258 38.487 0.062 0.000 1.000 628 N HN 0.396 nan 8.380 nan 0.000 0.451 629 N N 0.799 119.464 118.700 -0.058 0.000 2.626 629 N HA 0.119 4.859 4.740 0.000 0.000 0.193 629 N C 0.186 175.374 175.510 -0.537 0.000 1.213 629 N CA -0.060 52.922 53.050 -0.113 0.000 0.914 629 N CB 0.220 38.765 38.487 0.097 0.000 0.994 629 N HN 0.183 nan 8.380 nan 0.000 0.447 630 A N 0.908 123.237 122.820 -0.819 0.000 2.544 630 A HA 0.423 4.743 4.320 0.000 0.000 0.291 630 A C -1.550 175.574 177.584 -0.768 0.000 1.055 630 A CA -1.051 50.326 52.037 -1.100 0.000 0.651 630 A CB 1.097 19.580 19.000 -0.861 0.000 1.296 630 A HN 0.188 nan 8.150 nan 0.000 0.431 631 K N 0.467 120.537 120.400 -0.550 0.000 2.267 631 K HA 0.715 5.035 4.320 0.000 0.000 0.246 631 K C -0.917 175.558 176.600 -0.208 0.000 0.954 631 K CA -0.614 55.540 56.287 -0.221 0.000 0.824 631 K CB 2.087 34.568 32.500 -0.031 0.000 1.167 631 K HN 0.542 nan 8.250 nan 0.000 0.431 632 E N 2.549 122.626 120.200 -0.206 0.000 2.070 632 E HA 0.050 4.400 4.350 0.000 0.000 0.282 632 E C 0.600 177.068 176.600 -0.220 0.000 1.104 632 E CA -0.392 55.805 56.400 -0.338 0.000 0.876 632 E CB 0.442 29.982 29.700 -0.267 0.000 1.055 632 E HN 0.483 nan 8.360 nan 0.000 0.401 633 I N 1.911 122.349 120.570 -0.219 0.000 2.286 633 I HA 0.037 4.207 4.170 0.000 0.000 0.245 633 I C 1.256 177.312 176.117 -0.101 0.000 1.104 633 I CA 1.158 62.387 61.300 -0.117 0.000 1.397 633 I CB -1.335 36.618 38.000 -0.079 0.000 1.072 633 I HN 0.656 nan 8.210 nan 0.000 0.417 634 G N 0.270 108.997 108.800 -0.122 0.000 2.347 634 G HA2 -0.090 3.870 3.960 0.000 0.000 0.477 634 G HA3 -0.090 3.870 3.960 0.000 0.000 0.477 634 G C -0.055 174.843 174.900 -0.004 0.000 1.349 634 G CA -0.297 44.752 45.100 -0.084 0.000 1.000 634 G HN 0.128 nan 8.290 nan 0.000 0.605 635 N N -0.784 117.957 118.700 0.067 0.000 2.714 635 N HA -0.191 4.550 4.740 0.000 0.000 0.250 635 N C 1.499 177.115 175.510 0.177 0.000 1.117 635 N CA 2.763 55.890 53.050 0.129 0.000 0.719 635 N CB -1.079 37.474 38.487 0.109 0.000 1.081 635 N HN 2.637 nan 8.380 nan 0.000 0.557 636 G N -1.105 107.804 108.800 0.181 0.000 2.221 636 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 636 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 636 G C 0.188 175.304 174.900 0.360 0.000 1.041 636 G CA 0.471 45.779 45.100 0.347 0.000 0.807 636 G HN 0.563 nan 8.290 nan 0.000 0.502 637 C N -0.576 118.781 119.300 0.095 0.000 2.411 637 C HA 0.821 5.281 4.460 0.000 0.000 0.330 637 C C -0.101 174.747 174.990 -0.237 0.000 1.224 637 C CA -0.948 58.119 59.018 0.082 0.000 1.770 637 C CB 0.843 28.634 27.740 0.084 0.000 2.297 637 C HN 0.345 nan 8.230 nan 0.000 0.507 638 F N 1.407 121.320 119.950 -0.062 0.000 2.449 638 F HA 0.411 4.938 4.527 0.000 0.000 0.342 638 F C 0.296 175.894 175.800 -0.337 0.000 1.127 638 F CA -0.483 57.353 58.000 -0.272 0.000 0.975 638 F CB 1.002 39.717 39.000 -0.475 0.000 1.146 638 F HN 0.557 nan 8.300 nan 0.000 0.444 639 E N 3.920 124.023 120.200 -0.161 0.000 2.081 639 E HA 0.349 4.699 4.350 0.000 0.000 0.281 639 E C -0.758 175.705 176.600 -0.227 0.000 0.986 639 E CA -0.487 55.856 56.400 -0.095 0.000 0.796 639 E CB 0.639 30.328 29.700 -0.017 0.000 1.085 639 E HN 0.377 nan 8.360 nan 0.000 0.398 640 F N 2.464 122.337 119.950 -0.128 0.000 2.480 640 F HA 0.031 4.558 4.527 0.000 0.000 0.319 640 F C 1.025 176.764 175.800 -0.103 0.000 1.230 640 F CA 0.491 58.341 58.000 -0.251 0.000 1.285 640 F CB 0.388 39.273 39.000 -0.191 0.000 1.208 640 F HN 0.626 nan 8.300 nan 0.000 0.579 641 Y N -1.493 118.818 120.300 0.019 0.000 2.609 641 Y HA -0.015 4.535 4.550 0.000 0.000 0.281 641 Y C 0.999 176.940 175.900 0.067 0.000 1.132 641 Y CA -0.338 57.770 58.100 0.013 0.000 1.264 641 Y CB 0.140 38.590 38.460 -0.017 0.000 1.325 641 Y HN 0.524 nan 8.280 nan 0.000 0.514 642 H N -0.029 119.240 119.070 0.333 0.000 2.557 642 H HA 0.260 4.816 4.556 0.000 0.000 0.236 642 H C -0.578 174.828 175.328 0.130 0.000 1.676 642 H CA -1.428 54.746 56.048 0.210 0.000 1.197 642 H CB -0.800 29.087 29.762 0.209 0.000 1.604 642 H HN -0.217 nan 8.280 nan 0.000 0.509 643 K N 0.192 120.729 120.400 0.227 0.000 4.292 643 K HA -0.227 4.093 4.320 0.000 0.000 0.406 643 K C -0.323 176.311 176.600 0.057 0.000 0.806 643 K CA 0.422 56.774 56.287 0.108 0.000 0.847 643 K CB -1.322 31.228 32.500 0.084 0.000 1.958 643 K HN 0.728 nan 8.250 nan 0.000 0.291 644 c N 5.219 123.701 118.600 -0.196 0.000 2.225 644 c HA 0.143 4.713 4.570 0.000 0.000 0.328 644 c C 0.638 174.605 174.090 -0.204 0.000 1.187 644 c CA -0.837 55.285 56.329 -0.345 0.000 1.665 644 c CB -0.785 40.970 42.510 -1.259 0.000 2.253 644 c HN 0.785 nan 8.230 nan 0.000 0.497 645 D N 3.554 123.902 120.400 -0.088 0.000 2.414 645 D HA 0.025 4.665 4.640 0.000 0.000 0.251 645 D C 1.021 177.312 176.300 -0.014 0.000 1.252 645 D CA -0.299 53.677 54.000 -0.041 0.000 0.999 645 D CB 0.242 41.029 40.800 -0.022 0.000 1.093 645 D HN 0.647 nan 8.370 nan 0.000 0.515 646 N N -0.637 118.077 118.700 0.023 0.000 2.037 646 N HA -0.193 4.547 4.740 0.000 0.000 0.196 646 N C 1.227 176.739 175.510 0.002 0.000 1.034 646 N CA 1.113 54.190 53.050 0.046 0.000 0.861 646 N CB 0.013 38.527 38.487 0.045 0.000 1.039 646 N HN 0.467 nan 8.380 nan 0.000 0.427 647 E N 0.347 120.543 120.200 -0.008 0.000 2.418 647 E HA -0.096 4.254 4.350 0.000 0.000 0.197 647 E C 1.873 178.468 176.600 -0.009 0.000 1.026 647 E CA 0.135 56.526 56.400 -0.015 0.000 0.862 647 E CB -0.310 29.378 29.700 -0.019 0.000 0.799 647 E HN 0.427 nan 8.360 nan 0.000 0.518 648 c N 0.183 118.778 118.600 -0.008 0.000 2.505 648 c HA -0.017 4.553 4.570 0.000 0.000 0.279 648 c C 2.436 176.545 174.090 0.032 0.000 1.316 648 c CA 0.137 56.478 56.329 0.021 0.000 1.720 648 c CB -0.594 41.906 42.510 -0.017 0.000 2.050 648 c HN 0.284 nan 8.230 nan 0.000 0.493 649 M N 1.033 120.619 119.600 -0.023 0.000 2.065 649 M HA -0.114 4.366 4.480 0.000 0.000 0.259 649 M C 2.017 178.268 176.300 -0.082 0.000 1.069 649 M CA 2.057 57.339 55.300 -0.030 0.000 1.110 649 M CB -1.942 30.677 32.600 0.032 0.000 1.328 649 M HN 0.496 nan 8.290 nan 0.000 0.405 650 E N 1.187 121.340 120.200 -0.080 0.000 2.147 650 E HA -0.178 4.172 4.350 0.000 0.000 0.199 650 E C 1.923 178.493 176.600 -0.049 0.000 1.005 650 E CA 2.412 58.760 56.400 -0.086 0.000 0.810 650 E CB -0.251 29.417 29.700 -0.054 0.000 0.736 650 E HN 0.567 nan 8.360 nan 0.000 0.460 651 S N -1.012 114.696 115.700 0.014 0.000 2.399 651 S HA -0.125 4.345 4.470 0.000 0.000 0.231 651 S C 2.095 176.755 174.600 0.100 0.000 1.022 651 S CA 1.179 59.425 58.200 0.077 0.000 0.983 651 S CB -0.567 62.716 63.200 0.138 0.000 0.803 651 S HN 0.143 nan 8.310 nan 0.000 0.480 652 V N 2.411 122.347 119.914 0.037 0.000 2.358 652 V HA -0.129 3.991 4.120 0.000 0.000 0.246 652 V C 2.894 178.892 176.094 -0.160 0.000 1.047 652 V CA 1.985 64.231 62.300 -0.090 0.000 1.035 652 V CB -0.845 30.861 31.823 -0.195 0.000 0.658 652 V HN 0.446 nan 8.190 nan 0.000 0.452 653 R N 1.879 122.200 120.500 -0.298 0.000 2.088 653 R HA -0.182 4.158 4.340 0.000 0.000 0.232 653 R C 1.890 178.184 176.300 -0.010 0.000 1.136 653 R CA 1.957 57.861 56.100 -0.326 0.000 0.926 653 R CB -0.773 29.307 30.300 -0.367 0.000 0.837 653 R HN 0.764 nan 8.270 nan 0.000 0.429 654 N N 0.341 119.039 118.700 -0.003 0.000 2.627 654 N HA 0.010 4.750 4.740 0.000 0.000 0.196 654 N C 0.760 176.300 175.510 0.050 0.000 1.268 654 N CA 0.895 53.968 53.050 0.039 0.000 0.904 654 N CB -0.036 38.467 38.487 0.027 0.000 1.016 654 N HN 0.437 nan 8.380 nan 0.000 0.448 655 G N -0.890 107.941 108.800 0.052 0.000 2.187 655 G HA2 -0.393 3.567 3.960 0.000 0.000 0.261 655 G HA3 -0.393 3.567 3.960 0.000 0.000 0.261 655 G C 0.990 175.939 174.900 0.082 0.000 1.000 655 G CA 1.247 46.386 45.100 0.065 0.000 0.718 655 G HN 0.660 nan 8.290 nan 0.000 0.519 656 T N -3.938 110.668 114.554 0.085 0.000 2.901 656 T HA 0.011 4.361 4.350 0.000 0.000 0.252 656 T C 1.778 176.553 174.700 0.125 0.000 1.035 656 T CA 1.250 63.396 62.100 0.076 0.000 1.142 656 T CB -0.230 68.663 68.868 0.042 0.000 0.869 656 T HN 1.160 nan 8.240 nan 0.000 0.442 657 Y N 3.113 123.421 120.300 0.012 0.000 1.923 657 Y HA -0.465 4.085 4.550 0.000 0.000 0.135 657 Y C 0.517 176.454 175.900 0.061 0.000 1.019 657 Y CA 2.380 60.506 58.100 0.043 0.000 0.700 657 Y CB -1.467 37.030 38.460 0.062 0.000 0.557 657 Y HN 0.605 nan 8.280 nan 0.000 0.680 658 D N -1.074 119.389 120.400 0.104 0.000 4.307 658 D HA -0.260 4.380 4.640 0.000 0.000 0.231 658 D C -1.078 175.135 176.300 -0.145 0.000 1.031 658 D CA 1.708 55.715 54.000 0.012 0.000 1.233 658 D CB -1.100 39.702 40.800 0.002 0.000 0.755 658 D HN 0.559 nan 8.370 nan 0.000 0.379 659 Y N 2.941 123.109 120.300 -0.221 0.000 2.234 659 Y HA 0.290 4.840 4.550 0.000 0.000 0.317 659 Y C -2.317 173.590 175.900 0.012 0.000 1.220 659 Y CA -1.995 55.980 58.100 -0.208 0.000 1.311 659 Y CB 0.876 39.049 38.460 -0.478 0.000 1.266 659 Y HN 0.248 nan 8.280 nan 0.000 0.396 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.169 63.100 0.115 0.000 0.800 660 P CB 0.000 31.775 31.700 0.126 0.000 0.726