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 2wrg_1_I DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLKNNA KEIGNGCFEF YHKCDDACME DATA SEQUENCE SVRNGTYDYP K 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 3.986 3.960 0.043 0.000 0.244 501 G C 0.000 174.892 174.900 -0.014 0.000 0.946 501 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 502 L N -0.590 120.616 121.223 -0.028 0.000 2.261 502 L HA 0.234 4.600 4.340 0.043 0.000 0.216 502 L C 1.771 178.370 176.870 -0.451 0.000 1.114 502 L CA 1.852 56.551 54.840 -0.236 0.000 0.777 502 L CB -0.542 41.336 42.059 -0.301 0.000 0.910 502 L HN 0.425 nan 8.230 nan 0.000 0.440 503 F N -1.298 118.644 119.950 -0.013 0.000 2.661 503 F HA 0.396 4.949 4.527 0.042 0.000 0.306 503 F C 1.759 177.574 175.800 0.024 0.000 1.094 503 F CA 0.144 58.147 58.000 0.005 0.000 1.254 503 F CB -0.407 38.588 39.000 -0.008 0.000 1.040 503 F HN 0.015 nan 8.300 nan 0.000 0.562 504 G N 0.962 109.821 108.800 0.098 0.000 2.296 504 G HA2 -0.283 3.703 3.960 0.043 0.000 0.282 504 G HA3 -0.283 3.703 3.960 0.043 0.000 0.282 504 G C 1.009 175.904 174.900 -0.008 0.000 1.014 504 G CA 0.644 45.782 45.100 0.064 0.000 0.812 504 G HN 0.575 nan 8.290 nan 0.000 0.508 505 A N -0.782 121.932 122.820 -0.176 0.000 1.963 505 A HA 0.632 4.978 4.320 0.043 0.000 0.211 505 A C 1.179 178.410 177.584 -0.589 0.000 1.380 505 A CA 0.572 52.191 52.037 -0.697 0.000 0.690 505 A CB 0.265 18.970 19.000 -0.491 0.000 1.060 505 A HN 0.606 nan 8.150 nan 0.000 0.498 506 I N 0.496 120.866 120.570 -0.333 0.000 2.533 506 I HA 0.296 4.491 4.170 0.043 0.000 0.284 506 I C 1.215 177.205 176.117 -0.211 0.000 1.109 506 I CA 0.579 61.715 61.300 -0.274 0.000 1.412 506 I CB 0.935 38.820 38.000 -0.192 0.000 1.396 506 I HN 0.602 nan 8.210 nan 0.000 0.543 507 A N 4.419 127.113 122.820 -0.209 0.000 2.832 507 A HA -0.168 4.178 4.320 0.043 0.000 0.280 507 A C 0.863 178.363 177.584 -0.141 0.000 1.464 507 A CA 1.080 53.028 52.037 -0.150 0.000 0.804 507 A CB -2.088 16.848 19.000 -0.107 0.000 1.020 507 A HN 1.022 nan 8.150 nan 0.000 0.563 508 G N -1.154 107.521 108.800 -0.207 0.000 3.054 508 G HA2 0.506 4.492 3.960 0.043 0.000 0.201 508 G HA3 0.506 4.492 3.960 0.043 0.000 0.201 508 G C 0.674 175.493 174.900 -0.136 0.000 1.694 508 G CA 0.314 45.319 45.100 -0.159 0.000 0.742 508 G HN 1.077 nan 8.290 nan 0.000 0.790 509 F N 0.292 120.162 119.950 -0.133 0.000 2.615 509 F HA 0.487 5.040 4.527 0.043 0.000 0.297 509 F C 0.810 176.502 175.800 -0.180 0.000 1.124 509 F CA -0.295 57.610 58.000 -0.159 0.000 1.451 509 F CB -0.121 38.756 39.000 -0.205 0.000 1.103 509 F HN -0.133 nan 8.300 nan 0.000 0.569 510 I N 1.837 122.021 120.570 -0.642 0.000 2.313 510 I HA 0.145 4.341 4.170 0.043 0.000 0.286 510 I C 0.721 176.657 176.117 -0.301 0.000 1.091 510 I CA -0.162 60.881 61.300 -0.428 0.000 1.216 510 I CB 0.947 38.601 38.000 -0.578 0.000 1.434 510 I HN 0.156 nan 8.210 nan 0.000 0.487 511 E N 3.651 123.751 120.200 -0.167 0.000 2.110 511 E HA -0.059 4.317 4.350 0.043 0.000 0.193 511 E C 1.133 177.656 176.600 -0.128 0.000 0.988 511 E CA 0.796 57.123 56.400 -0.121 0.000 0.804 511 E CB 0.223 29.889 29.700 -0.058 0.000 0.745 511 E HN 0.788 nan 8.360 nan 0.000 0.458 512 G N -0.944 107.775 108.800 -0.135 0.000 2.818 512 G HA2 0.573 4.559 3.960 0.043 0.000 0.286 512 G HA3 0.573 4.559 3.960 0.043 0.000 0.286 512 G C -0.620 174.141 174.900 -0.231 0.000 1.364 512 G CA -0.341 44.681 45.100 -0.130 0.000 0.938 512 G HN 0.194 nan 8.290 nan 0.000 0.490 513 G N -1.820 106.869 108.800 -0.186 0.000 2.552 513 G HA2 0.529 4.514 3.960 0.043 0.000 0.318 513 G HA3 0.529 4.514 3.960 0.043 0.000 0.318 513 G C -1.370 173.486 174.900 -0.074 0.000 1.240 513 G CA -0.644 44.297 45.100 -0.265 0.000 1.002 513 G HN 0.377 nan 8.290 nan 0.000 0.493 514 W N 1.094 122.327 121.300 -0.112 0.000 2.362 514 W HA 0.355 5.041 4.660 0.043 0.000 0.316 514 W C 1.188 177.567 176.519 -0.233 0.000 1.024 514 W CA -1.062 56.166 57.345 -0.195 0.000 1.270 514 W CB 0.648 29.933 29.460 -0.291 0.000 1.273 514 W HN 0.691 nan 8.180 nan 0.000 0.424 515 T N -1.326 113.240 114.554 0.020 0.000 2.962 515 T HA -0.071 4.305 4.350 0.043 0.000 0.270 515 T C 2.012 176.626 174.700 -0.142 0.000 1.088 515 T CA 1.379 63.452 62.100 -0.045 0.000 1.127 515 T CB -0.062 68.792 68.868 -0.024 0.000 0.883 515 T HN 0.423 nan 8.240 nan 0.000 0.493 516 G N 1.482 110.093 108.800 -0.316 0.000 2.459 516 G HA2 -0.098 3.888 3.960 0.043 0.000 0.217 516 G HA3 -0.098 3.888 3.960 0.043 0.000 0.217 516 G C 0.699 175.229 174.900 -0.616 0.000 1.183 516 G CA 0.357 45.106 45.100 -0.585 0.000 0.776 516 G HN 0.577 nan 8.290 nan 0.000 0.552 517 M N 1.730 120.902 119.600 -0.715 0.000 2.251 517 M HA 0.343 4.848 4.480 0.043 0.000 0.346 517 M C 0.582 176.840 176.300 -0.070 0.000 1.499 517 M CA 0.154 55.316 55.300 -0.229 0.000 1.128 517 M CB 0.375 33.025 32.600 0.083 0.000 1.809 517 M HN 0.337 nan 8.290 nan 0.000 0.464 518 I N 0.604 121.156 120.570 -0.030 0.000 4.442 518 I HA 0.236 4.432 4.170 0.043 0.000 0.331 518 I C 0.391 176.491 176.117 -0.029 0.000 1.364 518 I CA -0.330 60.953 61.300 -0.029 0.000 1.207 518 I CB 0.246 38.228 38.000 -0.030 0.000 1.298 518 I HN 0.495 nan 8.210 nan 0.000 0.463 519 D N 1.565 121.963 120.400 -0.003 0.000 2.354 519 D HA 0.297 4.963 4.640 0.043 0.000 0.209 519 D C 0.981 177.240 176.300 -0.068 0.000 1.015 519 D CA 0.644 54.632 54.000 -0.020 0.000 0.867 519 D CB 0.890 41.705 40.800 0.025 0.000 0.933 519 D HN 0.469 nan 8.370 nan 0.000 0.520 520 G N -0.893 107.863 108.800 -0.074 0.000 2.619 520 G HA2 0.228 4.214 3.960 0.043 0.000 0.305 520 G HA3 0.228 4.214 3.960 0.043 0.000 0.305 520 G C -0.860 173.953 174.900 -0.144 0.000 1.330 520 G CA -0.671 44.327 45.100 -0.170 0.000 0.789 520 G HN -0.105 nan 8.290 nan 0.000 0.487 521 W N -0.382 120.693 121.300 -0.375 0.000 2.481 521 W HA 0.299 4.984 4.660 0.042 0.000 0.293 521 W C 0.287 176.424 176.519 -0.637 0.000 1.201 521 W CA 0.505 57.455 57.345 -0.659 0.000 1.328 521 W CB -0.366 28.421 29.460 -1.121 0.000 1.112 521 W HN 0.356 nan 8.180 nan 0.000 0.546 522 Y N -0.705 119.693 120.300 0.164 0.000 2.524 522 Y HA 0.734 5.309 4.550 0.043 0.000 0.344 522 Y C 0.785 176.689 175.900 0.007 0.000 1.012 522 Y CA -0.632 57.475 58.100 0.012 0.000 1.068 522 Y CB 1.593 40.034 38.460 -0.031 0.000 1.249 522 Y HN -0.112 nan 8.280 nan 0.000 0.468 523 G N 0.061 108.906 108.800 0.075 0.000 2.325 523 G HA2 0.407 4.393 3.960 0.043 0.000 0.295 523 G HA3 0.407 4.393 3.960 0.043 0.000 0.295 523 G C -2.523 172.404 174.900 0.046 0.000 1.274 523 G CA -1.030 44.073 45.100 0.005 0.000 0.857 523 G HN 0.391 nan 8.290 nan 0.000 0.499 524 Y N -0.556 120.067 120.300 0.539 0.000 2.468 524 Y HA 0.685 5.261 4.550 0.043 0.000 0.342 524 Y C 0.934 177.138 175.900 0.507 0.000 1.021 524 Y CA -0.743 57.684 58.100 0.545 0.000 1.079 524 Y CB 1.988 40.655 38.460 0.345 0.000 1.226 524 Y HN 0.794 nan 8.280 nan 0.000 0.460 525 H N 1.313 120.610 119.070 0.377 0.000 2.591 525 H HA 0.147 4.729 4.556 0.043 0.000 0.333 525 H C -0.272 175.130 175.328 0.124 0.000 1.222 525 H CA 1.919 57.894 56.048 -0.120 0.000 1.819 525 H CB 0.142 29.656 29.762 -0.413 0.000 1.581 525 H HN 0.750 nan 8.280 nan 0.000 0.682 526 H N -0.525 118.396 119.070 -0.249 0.000 5.242 526 H HA -0.141 4.441 4.556 0.043 0.000 0.566 526 H C -1.505 173.525 175.328 -0.497 0.000 1.261 526 H CA 0.295 56.206 56.048 -0.229 0.000 1.070 526 H CB -1.406 28.311 29.762 -0.075 0.000 2.759 526 H HN 0.665 nan 8.280 nan 0.000 0.477 527 Q N 4.308 123.866 119.800 -0.403 0.000 2.320 527 Q HA 0.378 4.744 4.340 0.043 0.000 0.268 527 Q C -1.215 174.699 176.000 -0.142 0.000 1.023 527 Q CA -0.769 54.789 55.803 -0.408 0.000 0.744 527 Q CB 1.492 30.064 28.738 -0.277 0.000 1.246 527 Q HN 0.614 nan 8.270 nan 0.000 0.462 528 N N 1.163 119.783 118.700 -0.132 0.000 2.592 528 N HA 0.127 4.893 4.740 0.043 0.000 0.292 528 N C 0.243 175.721 175.510 -0.053 0.000 1.260 528 N CA -0.346 52.686 53.050 -0.029 0.000 0.910 528 N CB 1.532 40.054 38.487 0.057 0.000 1.257 528 N HN 0.666 nan 8.380 nan 0.000 0.569 529 E N -0.405 119.770 120.200 -0.042 0.000 2.347 529 E HA -0.090 4.285 4.350 0.043 0.000 0.196 529 E C -0.106 176.473 176.600 -0.036 0.000 1.008 529 E CA 0.865 57.242 56.400 -0.037 0.000 0.852 529 E CB 0.205 29.885 29.700 -0.034 0.000 0.783 529 E HN 0.522 nan 8.360 nan 0.000 0.505 530 Q N -0.216 119.566 119.800 -0.031 0.000 2.201 530 Q HA 0.311 4.677 4.340 0.043 0.000 0.217 530 Q C 0.032 176.015 176.000 -0.027 0.000 0.860 530 Q CA 0.104 55.893 55.803 -0.024 0.000 0.984 530 Q CB 1.468 30.196 28.738 -0.015 0.000 1.095 530 Q HN 0.201 nan 8.270 nan 0.000 0.477 531 G N 0.001 108.764 108.800 -0.061 0.000 2.484 531 G HA2 -0.115 3.871 3.960 0.043 0.000 0.685 531 G HA3 -0.115 3.871 3.960 0.043 0.000 0.685 531 G C -0.630 174.122 174.900 -0.246 0.000 1.294 531 G CA -0.916 44.120 45.100 -0.107 0.000 0.879 531 G HN 0.072 nan 8.290 nan 0.000 0.646 532 S N -0.852 114.662 115.700 -0.310 0.000 2.655 532 S HA 0.917 5.413 4.470 0.043 0.000 0.265 532 S C 0.774 175.059 174.600 -0.524 0.000 1.240 532 S CA 0.552 58.415 58.200 -0.562 0.000 0.986 532 S CB 1.404 64.375 63.200 -0.381 0.000 0.985 532 S HN 2.224 nan 8.310 nan 0.000 0.562 533 G N -0.203 108.206 108.800 -0.651 0.000 2.404 533 G HA2 0.437 4.423 3.960 0.043 0.000 0.298 533 G HA3 0.437 4.423 3.960 0.043 0.000 0.298 533 G C -2.262 172.560 174.900 -0.130 0.000 1.577 533 G CA -0.849 44.102 45.100 -0.249 0.000 0.847 533 G HN 0.484 nan 8.290 nan 0.000 0.598 534 Y N 0.023 120.416 120.300 0.155 0.000 2.387 534 Y HA 0.725 5.301 4.550 0.043 0.000 0.336 534 Y C 0.640 176.661 175.900 0.202 0.000 1.067 534 Y CA -0.075 58.123 58.100 0.163 0.000 1.114 534 Y CB 2.512 41.002 38.460 0.050 0.000 1.208 534 Y HN 0.899 nan 8.280 nan 0.000 0.458 535 A N 1.623 124.706 122.820 0.438 0.000 2.455 535 A HA 0.820 5.166 4.320 0.043 0.000 0.300 535 A C -1.147 176.683 177.584 0.409 0.000 1.040 535 A CA -0.676 51.569 52.037 0.347 0.000 0.697 535 A CB 0.716 19.877 19.000 0.267 0.000 1.265 535 A HN 0.840 nan 8.150 nan 0.000 0.407 536 A N 1.305 124.297 122.820 0.286 0.000 2.340 536 A HA 0.552 4.898 4.320 0.043 0.000 0.268 536 A C -0.179 177.588 177.584 0.304 0.000 1.100 536 A CA -0.203 51.984 52.037 0.249 0.000 0.803 536 A CB 0.187 19.263 19.000 0.126 0.000 1.043 536 A HN 0.793 nan 8.150 nan 0.000 0.488 537 D N 1.213 121.794 120.400 0.301 0.000 2.374 537 D HA 0.164 4.830 4.640 0.043 0.000 0.240 537 D C 1.087 177.518 176.300 0.218 0.000 1.229 537 D CA 0.037 54.244 54.000 0.346 0.000 0.895 537 D CB 0.663 41.639 40.800 0.295 0.000 1.046 537 D HN 0.404 nan 8.370 nan 0.000 0.498 538 Q N 3.012 122.916 119.800 0.173 0.000 2.084 538 Q HA -0.172 4.193 4.340 0.043 0.000 0.202 538 Q C 1.519 177.585 176.000 0.110 0.000 0.978 538 Q CA 1.109 56.976 55.803 0.107 0.000 0.844 538 Q CB -0.142 28.643 28.738 0.078 0.000 0.898 538 Q HN 0.408 nan 8.270 nan 0.000 0.426 539 K N 1.136 121.612 120.400 0.128 0.000 1.991 539 K HA -0.139 4.207 4.320 0.043 0.000 0.212 539 K C 2.131 178.817 176.600 0.143 0.000 1.049 539 K CA 2.238 58.595 56.287 0.118 0.000 0.932 539 K CB -0.494 32.073 32.500 0.112 0.000 0.717 539 K HN 0.208 nan 8.250 nan 0.000 0.441 540 S N -1.043 114.766 115.700 0.182 0.000 2.368 540 S HA -0.111 4.385 4.470 0.043 0.000 0.224 540 S C 2.106 176.911 174.600 0.342 0.000 1.029 540 S CA 1.536 59.874 58.200 0.230 0.000 0.988 540 S CB -1.006 62.318 63.200 0.206 0.000 0.838 540 S HN 0.382 nan 8.310 nan 0.000 0.462 541 T N 1.854 116.588 114.554 0.300 0.000 2.720 541 T HA -0.135 4.240 4.350 0.043 0.000 0.268 541 T C 1.962 176.726 174.700 0.106 0.000 1.037 541 T CA 1.833 64.035 62.100 0.170 0.000 1.144 541 T CB -0.456 68.392 68.868 -0.034 0.000 0.864 541 T HN 0.444 nan 8.240 nan 0.000 0.444 542 Q N 1.410 121.262 119.800 0.087 0.000 2.016 542 Q HA -0.055 4.310 4.340 0.043 0.000 0.200 542 Q C 2.208 178.286 176.000 0.130 0.000 0.978 542 Q CA 1.440 57.279 55.803 0.061 0.000 0.833 542 Q CB -0.543 28.223 28.738 0.046 0.000 0.895 542 Q HN 0.332 nan 8.270 nan 0.000 0.427 543 N N 0.245 119.044 118.700 0.165 0.000 2.060 543 N HA -0.229 4.536 4.740 0.043 0.000 0.195 543 N C 1.508 177.199 175.510 0.302 0.000 1.028 543 N CA 1.836 55.005 53.050 0.197 0.000 0.861 543 N CB -0.745 37.853 38.487 0.186 0.000 1.029 543 N HN 0.411 nan 8.380 nan 0.000 0.428 544 A N 1.034 124.101 122.820 0.413 0.000 1.865 544 A HA -0.104 4.241 4.320 0.043 0.000 0.217 544 A C 2.416 180.369 177.584 0.614 0.000 1.191 544 A CA 1.244 53.663 52.037 0.637 0.000 0.623 544 A CB -0.807 18.661 19.000 0.781 0.000 0.826 544 A HN 0.262 nan 8.150 nan 0.000 0.444 545 I N 0.085 120.911 120.570 0.426 0.000 2.208 545 I HA -0.259 3.937 4.170 0.043 0.000 0.245 545 I C 1.798 178.027 176.117 0.187 0.000 1.097 545 I CA 1.526 62.974 61.300 0.248 0.000 1.363 545 I CB -0.475 37.491 38.000 -0.056 0.000 1.051 545 I HN 0.270 nan 8.210 nan 0.000 0.413 546 D N 0.863 121.352 120.400 0.148 0.000 2.149 546 D HA -0.140 4.526 4.640 0.043 0.000 0.198 546 D C 2.173 178.530 176.300 0.095 0.000 0.990 546 D CA 1.598 55.658 54.000 0.100 0.000 0.839 546 D CB -0.506 40.345 40.800 0.084 0.000 0.948 546 D HN 0.444 nan 8.370 nan 0.000 0.460 547 G N 1.160 110.039 108.800 0.132 0.000 2.404 547 G HA2 -0.162 3.824 3.960 0.043 0.000 0.214 547 G HA3 -0.162 3.824 3.960 0.043 0.000 0.214 547 G C 1.579 176.477 174.900 -0.003 0.000 1.189 547 G CA 0.153 45.266 45.100 0.021 0.000 0.789 547 G HN 0.131 nan 8.290 nan 0.000 0.533 548 I N 1.721 122.358 120.570 0.113 0.000 2.264 548 I HA -0.128 4.068 4.170 0.043 0.000 0.248 548 I C 2.886 179.062 176.117 0.099 0.000 1.111 548 I CA 1.399 62.770 61.300 0.119 0.000 1.382 548 I CB -1.610 36.568 38.000 0.297 0.000 1.060 548 I HN 0.101 nan 8.210 nan 0.000 0.418 549 T N 0.833 115.455 114.554 0.112 0.000 2.674 549 T HA -0.208 4.168 4.350 0.043 0.000 0.265 549 T C 1.790 176.513 174.700 0.037 0.000 1.039 549 T CA 1.984 64.127 62.100 0.072 0.000 1.150 549 T CB -0.429 68.476 68.868 0.061 0.000 0.864 549 T HN 0.278 nan 8.240 nan 0.000 0.427 550 N N 0.806 119.521 118.700 0.024 0.000 2.104 550 N HA -0.108 4.658 4.740 0.043 0.000 0.190 550 N C 1.768 177.272 175.510 -0.010 0.000 1.024 550 N CA 1.356 54.408 53.050 0.003 0.000 0.853 550 N CB -0.132 38.350 38.487 -0.007 0.000 1.008 550 N HN 0.337 nan 8.380 nan 0.000 0.424 551 K N -0.266 120.120 120.400 -0.024 0.000 2.032 551 K HA -0.111 4.235 4.320 0.043 0.000 0.209 551 K C 1.710 178.304 176.600 -0.009 0.000 1.048 551 K CA 1.401 57.667 56.287 -0.035 0.000 0.927 551 K CB -0.196 32.267 32.500 -0.062 0.000 0.712 551 K HN 0.027 nan 8.250 nan 0.000 0.441 552 V N 2.065 121.984 119.914 0.009 0.000 2.343 552 V HA -0.241 3.904 4.120 0.043 0.000 0.247 552 V C 1.906 178.005 176.094 0.010 0.000 1.051 552 V CA 1.825 64.135 62.300 0.016 0.000 1.036 552 V CB -0.576 31.266 31.823 0.032 0.000 0.654 552 V HN 0.411 nan 8.190 nan 0.000 0.451 553 N N 0.033 118.738 118.700 0.009 0.000 2.244 553 N HA -0.105 4.661 4.740 0.043 0.000 0.183 553 N C 2.094 177.606 175.510 0.003 0.000 1.016 553 N CA 1.538 54.592 53.050 0.006 0.000 0.866 553 N CB -0.306 38.185 38.487 0.008 0.000 0.980 553 N HN 0.389 nan 8.380 nan 0.000 0.430 554 S N 0.623 116.324 115.700 0.001 0.000 2.353 554 S HA -0.067 4.428 4.470 0.043 0.000 0.222 554 S C 2.221 176.825 174.600 0.007 0.000 1.035 554 S CA 0.900 59.101 58.200 0.002 0.000 1.025 554 S CB -0.375 62.823 63.200 -0.004 0.000 0.902 554 S HN 0.078 nan 8.310 nan 0.000 0.440 555 V N 1.623 121.540 119.914 0.005 0.000 2.594 555 V HA -0.130 4.015 4.120 0.043 0.000 0.253 555 V C 1.826 177.921 176.094 0.003 0.000 1.069 555 V CA 1.460 63.766 62.300 0.010 0.000 1.082 555 V CB -0.644 31.184 31.823 0.009 0.000 0.680 555 V HN 0.442 nan 8.190 nan 0.000 0.469 556 I N -0.434 120.134 120.570 -0.004 0.000 2.729 556 I HA -0.064 4.132 4.170 0.043 0.000 0.256 556 I C 2.521 178.627 176.117 -0.018 0.000 1.115 556 I CA 1.026 62.316 61.300 -0.016 0.000 1.446 556 I CB -0.323 37.669 38.000 -0.015 0.000 1.176 556 I HN 0.334 nan 8.210 nan 0.000 0.446 557 E N 1.846 122.042 120.200 -0.007 0.000 2.150 557 E HA -0.202 4.174 4.350 0.043 0.000 0.193 557 E C 1.720 178.320 176.600 0.001 0.000 0.985 557 E CA 0.975 57.373 56.400 -0.005 0.000 0.814 557 E CB 0.156 29.857 29.700 0.001 0.000 0.752 557 E HN 0.204 nan 8.360 nan 0.000 0.466 558 K N 0.206 120.611 120.400 0.008 0.000 2.365 558 K HA 0.031 4.377 4.320 0.043 0.000 0.199 558 K C 0.873 177.488 176.600 0.026 0.000 1.045 558 K CA 0.172 56.472 56.287 0.022 0.000 0.962 558 K CB -0.155 32.364 32.500 0.032 0.000 0.759 558 K HN 0.273 nan 8.250 nan 0.000 0.469 559 M N 2.326 121.925 119.600 -0.001 0.000 2.427 559 M HA -0.041 4.465 4.480 0.043 0.000 0.345 559 M C 0.173 176.449 176.300 -0.040 0.000 1.653 559 M CA 0.040 55.320 55.300 -0.033 0.000 1.138 559 M CB -0.376 32.157 32.600 -0.111 0.000 1.995 559 M HN -0.110 nan 8.290 nan 0.000 0.459 560 N N 3.868 122.564 118.700 -0.007 0.000 2.454 560 N HA -0.002 4.764 4.740 0.043 0.000 0.285 560 N C -0.564 174.867 175.510 -0.131 0.000 1.233 560 N CA 0.130 53.189 53.050 0.014 0.000 1.036 560 N CB 0.159 38.709 38.487 0.105 0.000 1.423 560 N HN 0.538 nan 8.380 nan 0.000 0.495 561 T N 0.860 115.323 114.554 -0.151 0.000 2.849 561 T HA -0.071 4.305 4.350 0.043 0.000 0.289 561 T C 0.787 175.095 174.700 -0.653 0.000 1.010 561 T CA -0.138 61.791 62.100 -0.284 0.000 1.161 561 T CB 0.381 69.152 68.868 -0.162 0.000 0.989 561 T HN 0.446 nan 8.240 nan 0.000 0.523 562 Q N 1.137 120.484 119.800 -0.756 0.000 2.714 562 Q HA 0.136 4.502 4.340 0.043 0.000 0.269 562 Q C -0.509 174.873 176.000 -1.030 0.000 1.189 562 Q CA 0.596 55.721 55.803 -1.131 0.000 1.039 562 Q CB 0.042 28.466 28.738 -0.523 0.000 1.339 562 Q HN 0.828 nan 8.270 nan 0.000 0.537 563 F N -1.379 118.556 119.950 -0.025 0.000 2.872 563 F HA 0.313 4.864 4.527 0.040 0.000 0.363 563 F C -0.403 175.391 175.800 -0.010 0.000 1.357 563 F CA -0.857 57.133 58.000 -0.016 0.000 1.174 563 F CB -0.109 38.885 39.000 -0.011 0.000 1.860 563 F HN 0.432 nan 8.300 nan 0.000 0.615 564 T N 0.990 115.599 114.554 0.091 0.000 0.541 564 T HA 0.259 4.635 4.350 0.043 0.000 0.774 564 T C -0.414 174.329 174.700 0.072 0.000 0.992 564 T CA 0.523 62.662 62.100 0.065 0.000 4.077 564 T CB -0.761 68.147 68.868 0.068 0.000 2.303 564 T HN 2.343 nan 8.240 nan 0.000 0.398 565 A N -0.719 122.130 122.820 0.050 0.000 2.350 565 A HA 0.447 4.793 4.320 0.043 0.000 0.656 565 A C -0.116 177.490 177.584 0.037 0.000 0.164 565 A CA -0.180 51.891 52.037 0.057 0.000 0.135 565 A CB -0.840 18.212 19.000 0.087 0.000 3.788 565 A HN 1.944 nan 8.150 nan 0.000 0.531 566 V N 0.787 120.723 119.914 0.037 0.000 6.597 566 V HA 1.012 5.158 4.120 0.043 0.000 0.271 566 V C 1.337 177.459 176.094 0.047 0.000 1.646 566 V CA 0.011 62.328 62.300 0.029 0.000 0.583 566 V CB 0.172 32.001 31.823 0.009 0.000 1.516 566 V HN 2.216 nan 8.190 nan 0.000 0.369 567 G N -0.734 108.087 108.800 0.035 0.000 3.013 567 G HA2 0.668 4.654 3.960 0.043 0.000 0.278 567 G HA3 0.668 4.654 3.960 0.043 0.000 0.278 567 G C -1.178 173.718 174.900 -0.007 0.000 1.353 567 G CA -0.827 44.302 45.100 0.048 0.000 1.043 567 G HN 0.519 nan 8.290 nan 0.000 0.523 568 K N -0.293 120.082 120.400 -0.042 0.000 2.316 568 K HA 0.521 4.867 4.320 0.043 0.000 0.234 568 K C -0.899 175.457 176.600 -0.407 0.000 1.054 568 K CA -0.699 55.439 56.287 -0.249 0.000 0.879 568 K CB 1.897 34.177 32.500 -0.368 0.000 1.252 568 K HN 0.592 nan 8.250 nan 0.000 0.471 569 E N 0.915 120.733 120.200 -0.637 0.000 2.224 569 E HA 0.425 4.801 4.350 0.043 0.000 0.265 569 E C -1.235 174.946 176.600 -0.699 0.000 0.878 569 E CA -0.514 55.598 56.400 -0.479 0.000 0.759 569 E CB 1.249 30.812 29.700 -0.228 0.000 1.164 569 E HN 0.245 nan 8.360 nan 0.000 0.414 570 F N 1.614 121.569 119.950 0.008 0.000 2.551 570 F HA 0.255 4.803 4.527 0.035 0.000 0.316 570 F C 0.671 176.474 175.800 0.005 0.000 1.089 570 F CA -1.190 56.814 58.000 0.006 0.000 0.915 570 F CB 1.219 40.222 39.000 0.005 0.000 1.186 570 F HN 0.414 nan 8.300 nan 0.000 0.456 571 N N 0.112 118.922 118.700 0.183 0.000 2.328 571 N HA 0.097 4.863 4.740 0.043 0.000 0.277 571 N C 0.336 175.901 175.510 0.093 0.000 1.286 571 N CA -0.204 52.908 53.050 0.104 0.000 0.949 571 N CB 0.028 38.556 38.487 0.069 0.000 1.136 571 N HN 0.675 nan 8.380 nan 0.000 0.550 572 N N -1.496 117.238 118.700 0.057 0.000 2.512 572 N HA -0.033 4.733 4.740 0.043 0.000 0.183 572 N C 0.614 176.141 175.510 0.029 0.000 1.073 572 N CA 0.520 53.594 53.050 0.040 0.000 0.911 572 N CB -0.098 38.406 38.487 0.028 0.000 0.964 572 N HN 0.404 nan 8.380 nan 0.000 0.447 573 L N -0.047 121.196 121.223 0.033 0.000 2.818 573 L HA 0.251 4.617 4.340 0.043 0.000 0.243 573 L C 0.145 177.024 176.870 0.015 0.000 1.185 573 L CA 0.144 54.996 54.840 0.020 0.000 0.988 573 L CB 0.185 42.256 42.059 0.020 0.000 1.292 573 L HN 0.244 nan 8.230 nan 0.000 0.519 574 E N -0.346 119.868 120.200 0.025 0.000 2.989 574 E HA 0.064 4.439 4.350 0.043 0.000 0.207 574 E C 1.023 177.564 176.600 -0.097 0.000 0.989 574 E CA -0.220 56.173 56.400 -0.011 0.000 1.186 574 E CB 0.753 30.512 29.700 0.099 0.000 1.141 574 E HN 0.078 nan 8.360 nan 0.000 0.454 575 R N 1.291 121.750 120.500 -0.068 0.000 2.092 575 R HA -0.044 4.322 4.340 0.043 0.000 0.231 575 R C 1.772 177.987 176.300 -0.141 0.000 1.119 575 R CA 1.671 57.721 56.100 -0.083 0.000 0.970 575 R CB 0.056 30.330 30.300 -0.043 0.000 0.864 575 R HN 0.097 nan 8.270 nan 0.000 0.440 576 R N -0.264 120.157 120.500 -0.132 0.000 2.073 576 R HA -0.026 4.340 4.340 0.043 0.000 0.234 576 R C 2.336 178.506 176.300 -0.216 0.000 1.134 576 R CA 1.900 57.917 56.100 -0.138 0.000 0.952 576 R CB -0.478 29.763 30.300 -0.098 0.000 0.850 576 R HN 0.257 nan 8.270 nan 0.000 0.433 577 I N 0.584 120.968 120.570 -0.310 0.000 2.315 577 I HA -0.238 3.958 4.170 0.043 0.000 0.248 577 I C 2.538 178.184 176.117 -0.785 0.000 1.117 577 I CA 1.189 62.200 61.300 -0.481 0.000 1.404 577 I CB -0.347 37.334 38.000 -0.532 0.000 1.071 577 I HN 0.275 nan 8.210 nan 0.000 0.419 578 E N 1.339 121.003 120.200 -0.893 0.000 2.058 578 E HA -0.259 4.117 4.350 0.043 0.000 0.194 578 E C 1.861 178.305 176.600 -0.261 0.000 0.997 578 E CA 1.483 57.485 56.400 -0.664 0.000 0.801 578 E CB 0.071 29.637 29.700 -0.225 0.000 0.746 578 E HN 0.445 nan 8.360 nan 0.000 0.450 579 N N 0.649 119.227 118.700 -0.203 0.000 2.270 579 N HA -0.112 4.654 4.740 0.043 0.000 0.181 579 N C 1.871 177.315 175.510 -0.110 0.000 1.016 579 N CA 0.384 53.366 53.050 -0.114 0.000 0.870 579 N CB -0.220 38.212 38.487 -0.092 0.000 0.979 579 N HN 0.258 nan 8.380 nan 0.000 0.431 580 L N 1.021 122.156 121.223 -0.147 0.000 2.017 580 L HA -0.207 4.159 4.340 0.043 0.000 0.208 580 L C 2.031 178.847 176.870 -0.090 0.000 1.073 580 L CA 1.509 56.279 54.840 -0.117 0.000 0.745 580 L CB -0.381 41.603 42.059 -0.126 0.000 0.894 580 L HN 0.116 nan 8.230 nan 0.000 0.432 581 N N 0.542 119.193 118.700 -0.081 0.000 2.036 581 N HA -0.308 4.458 4.740 0.043 0.000 0.195 581 N C 1.894 177.408 175.510 0.006 0.000 1.037 581 N CA 2.093 55.156 53.050 0.022 0.000 0.855 581 N CB -0.199 38.392 38.487 0.172 0.000 1.033 581 N HN 0.196 nan 8.380 nan 0.000 0.423 582 K N 0.644 121.042 120.400 -0.003 0.000 2.063 582 K HA -0.230 4.115 4.320 0.043 0.000 0.208 582 K C 2.012 178.587 176.600 -0.042 0.000 1.048 582 K CA 1.514 57.798 56.287 -0.005 0.000 0.928 582 K CB -0.215 32.282 32.500 -0.005 0.000 0.713 582 K HN 0.189 nan 8.250 nan 0.000 0.442 583 K N 0.387 120.745 120.400 -0.069 0.000 2.097 583 K HA -0.117 4.229 4.320 0.043 0.000 0.206 583 K C 1.856 178.358 176.600 -0.163 0.000 1.049 583 K CA 1.343 57.572 56.287 -0.097 0.000 0.933 583 K CB 0.028 32.471 32.500 -0.094 0.000 0.717 583 K HN 0.006 nan 8.250 nan 0.000 0.442 584 V N 1.902 121.700 119.914 -0.193 0.000 2.261 584 V HA -0.251 3.895 4.120 0.043 0.000 0.246 584 V C 1.812 177.640 176.094 -0.443 0.000 1.047 584 V CA 2.175 64.245 62.300 -0.384 0.000 1.015 584 V CB -0.467 31.198 31.823 -0.263 0.000 0.642 584 V HN 0.419 nan 8.190 nan 0.000 0.446 585 D N -0.167 120.146 120.400 -0.144 0.000 2.117 585 D HA -0.141 4.525 4.640 0.043 0.000 0.198 585 D C 1.935 178.253 176.300 0.031 0.000 0.982 585 D CA 1.313 55.323 54.000 0.016 0.000 0.828 585 D CB -0.326 40.518 40.800 0.074 0.000 0.967 585 D HN 0.407 nan 8.370 nan 0.000 0.464 586 D N 0.083 120.473 120.400 -0.017 0.000 2.144 586 D HA -0.069 4.597 4.640 0.043 0.000 0.200 586 D C 2.135 178.432 176.300 -0.006 0.000 0.978 586 D CA 1.084 55.088 54.000 0.006 0.000 0.833 586 D CB -0.541 40.252 40.800 -0.011 0.000 0.961 586 D HN 0.237 nan 8.370 nan 0.000 0.470 587 G N 0.134 108.873 108.800 -0.101 0.000 2.446 587 G HA2 -0.257 3.729 3.960 0.043 0.000 0.217 587 G HA3 -0.257 3.729 3.960 0.043 0.000 0.217 587 G C 1.618 176.527 174.900 0.014 0.000 1.168 587 G CA 0.274 45.302 45.100 -0.120 0.000 0.771 587 G HN 0.280 nan 8.290 nan 0.000 0.551 588 F N 0.012 120.002 119.950 0.068 0.000 2.171 588 F HA -0.032 4.507 4.527 0.020 0.000 0.300 588 F C 2.510 178.432 175.800 0.204 0.000 1.090 588 F CA 0.438 58.515 58.000 0.129 0.000 1.293 588 F CB -0.169 38.964 39.000 0.220 0.000 1.013 588 F HN 0.155 nan 8.300 nan 0.000 0.486 589 L N 0.615 122.045 121.223 0.345 0.000 2.012 589 L HA -0.252 4.114 4.340 0.043 0.000 0.210 589 L C 1.747 178.747 176.870 0.215 0.000 1.073 589 L CA 2.006 57.004 54.840 0.264 0.000 0.748 589 L CB -0.818 41.340 42.059 0.164 0.000 0.891 589 L HN -0.055 nan 8.230 nan 0.000 0.431 590 D N -0.370 120.114 120.400 0.139 0.000 2.144 590 D HA -0.131 4.534 4.640 0.043 0.000 0.200 590 D C 2.350 178.712 176.300 0.104 0.000 0.978 590 D CA 1.726 55.782 54.000 0.094 0.000 0.833 590 D CB -0.091 40.723 40.800 0.024 0.000 0.961 590 D HN 0.462 nan 8.370 nan 0.000 0.470 591 I N -0.612 120.000 120.570 0.071 0.000 2.202 591 I HA -0.205 3.991 4.170 0.043 0.000 0.242 591 I C 2.216 178.321 176.117 -0.019 0.000 1.091 591 I CA 0.890 62.175 61.300 -0.024 0.000 1.368 591 I CB -0.194 37.717 38.000 -0.149 0.000 1.058 591 I HN 0.067 nan 8.210 nan 0.000 0.410 592 W N 0.960 122.331 121.300 0.120 0.000 2.358 592 W HA -0.194 4.487 4.660 0.035 0.000 0.303 592 W C 2.783 179.348 176.519 0.077 0.000 1.208 592 W CA 1.278 58.671 57.345 0.079 0.000 1.274 592 W CB -0.602 28.890 29.460 0.054 0.000 1.138 592 W HN 0.013 nan 8.180 nan 0.000 0.515 593 T N -0.467 114.280 114.554 0.321 0.000 2.652 593 T HA -0.328 4.048 4.350 0.043 0.000 0.267 593 T C 1.335 176.156 174.700 0.202 0.000 1.039 593 T CA 1.731 63.963 62.100 0.221 0.000 1.153 593 T CB -0.951 68.024 68.868 0.179 0.000 0.863 593 T HN 0.125 nan 8.240 nan 0.000 0.428 594 Y N 2.612 122.955 120.300 0.072 0.000 2.128 594 Y HA -0.192 4.383 4.550 0.042 0.000 0.284 594 Y C 2.298 178.220 175.900 0.038 0.000 1.154 594 Y CA 1.450 59.573 58.100 0.037 0.000 1.149 594 Y CB -0.418 38.048 38.460 0.009 0.000 0.976 594 Y HN 0.136 nan 8.280 nan 0.000 0.505 595 N N 0.031 118.805 118.700 0.123 0.000 2.216 595 N HA -0.102 4.664 4.740 0.043 0.000 0.183 595 N C 1.963 177.506 175.510 0.055 0.000 1.017 595 N CA 1.253 54.323 53.050 0.034 0.000 0.861 595 N CB -0.810 37.678 38.487 0.001 0.000 0.986 595 N HN 0.474 nan 8.380 nan 0.000 0.428 596 A N 1.850 124.759 122.820 0.150 0.000 1.865 596 A HA -0.160 4.185 4.320 0.043 0.000 0.217 596 A C 2.074 179.676 177.584 0.030 0.000 1.191 596 A CA 1.343 53.453 52.037 0.123 0.000 0.623 596 A CB -0.471 18.619 19.000 0.151 0.000 0.826 596 A HN 0.200 nan 8.150 nan 0.000 0.444 597 E N -0.208 119.991 120.200 -0.001 0.000 2.058 597 E HA -0.175 4.200 4.350 0.043 0.000 0.194 597 E C 2.099 178.639 176.600 -0.099 0.000 0.997 597 E CA 1.281 57.653 56.400 -0.046 0.000 0.801 597 E CB -0.374 29.296 29.700 -0.050 0.000 0.746 597 E HN 0.654 nan 8.360 nan 0.000 0.450 598 L N 0.488 121.598 121.223 -0.188 0.000 2.109 598 L HA -0.154 4.211 4.340 0.043 0.000 0.207 598 L C 2.598 179.407 176.870 -0.102 0.000 1.086 598 L CA 0.193 54.914 54.840 -0.199 0.000 0.760 598 L CB -0.281 41.569 42.059 -0.348 0.000 0.910 598 L HN 0.133 nan 8.230 nan 0.000 0.437 599 L N -0.349 120.836 121.223 -0.064 0.000 1.989 599 L HA -0.192 4.173 4.340 0.043 0.000 0.211 599 L C 2.420 179.278 176.870 -0.019 0.000 1.071 599 L CA 1.777 56.603 54.840 -0.024 0.000 0.749 599 L CB -0.547 41.519 42.059 0.013 0.000 0.890 599 L HN -0.094 nan 8.230 nan 0.000 0.431 600 V N -0.237 119.669 119.914 -0.014 0.000 2.282 600 V HA -0.347 3.798 4.120 0.043 0.000 0.249 600 V C 2.641 178.725 176.094 -0.017 0.000 1.057 600 V CA 2.205 64.499 62.300 -0.010 0.000 1.032 600 V CB -0.566 31.253 31.823 -0.005 0.000 0.645 600 V HN 0.477 nan 8.190 nan 0.000 0.447 601 L N -1.279 119.925 121.223 -0.030 0.000 2.012 601 L HA -0.224 4.142 4.340 0.043 0.000 0.210 601 L C 2.420 179.275 176.870 -0.025 0.000 1.073 601 L CA 1.304 56.126 54.840 -0.031 0.000 0.748 601 L CB -0.555 41.476 42.059 -0.047 0.000 0.891 601 L HN 0.295 nan 8.230 nan 0.000 0.431 602 L N -0.593 120.611 121.223 -0.030 0.000 2.005 602 L HA -0.185 4.180 4.340 0.043 0.000 0.207 602 L C 2.670 179.532 176.870 -0.014 0.000 1.072 602 L CA 1.622 56.449 54.840 -0.023 0.000 0.744 602 L CB -0.961 41.082 42.059 -0.026 0.000 0.895 602 L HN 0.179 nan 8.230 nan 0.000 0.433 603 E N -0.134 120.057 120.200 -0.016 0.000 2.097 603 E HA -0.224 4.152 4.350 0.043 0.000 0.196 603 E C 2.011 178.606 176.600 -0.008 0.000 1.000 603 E CA 1.185 57.576 56.400 -0.015 0.000 0.804 603 E CB -0.446 29.247 29.700 -0.013 0.000 0.740 603 E HN 0.487 nan 8.360 nan 0.000 0.454 604 N N 0.811 119.509 118.700 -0.003 0.000 2.084 604 N HA -0.165 4.601 4.740 0.043 0.000 0.190 604 N C 1.839 177.356 175.510 0.013 0.000 1.030 604 N CA 1.134 54.187 53.050 0.006 0.000 0.849 604 N CB -0.428 38.061 38.487 0.003 0.000 1.012 604 N HN 0.147 nan 8.380 nan 0.000 0.423 605 E N 1.393 121.597 120.200 0.008 0.000 2.058 605 E HA -0.115 4.261 4.350 0.043 0.000 0.194 605 E C 1.873 178.493 176.600 0.033 0.000 0.997 605 E CA 1.230 57.639 56.400 0.015 0.000 0.801 605 E CB 0.027 29.731 29.700 0.005 0.000 0.746 605 E HN 0.168 nan 8.360 nan 0.000 0.450 606 R N -0.300 120.215 120.500 0.024 0.000 2.080 606 R HA -0.110 4.256 4.340 0.043 0.000 0.236 606 R C 2.508 178.836 176.300 0.048 0.000 1.137 606 R CA 1.881 58.001 56.100 0.033 0.000 0.943 606 R CB -1.333 28.964 30.300 -0.005 0.000 0.846 606 R HN 0.290 nan 8.270 nan 0.000 0.431 607 T N 2.454 117.020 114.554 0.019 0.000 2.652 607 T HA -0.108 4.268 4.350 0.043 0.000 0.267 607 T C 2.065 176.795 174.700 0.049 0.000 1.039 607 T CA 1.326 63.434 62.100 0.014 0.000 1.153 607 T CB -0.285 68.590 68.868 0.013 0.000 0.863 607 T HN 0.160 nan 8.240 nan 0.000 0.428 608 L N 0.795 122.068 121.223 0.082 0.000 2.131 608 L HA -0.117 4.248 4.340 0.043 0.000 0.210 608 L C 2.413 179.342 176.870 0.099 0.000 1.092 608 L CA 1.091 55.995 54.840 0.106 0.000 0.759 608 L CB -0.583 41.510 42.059 0.056 0.000 0.903 608 L HN 0.186 nan 8.230 nan 0.000 0.435 609 D N -0.431 120.043 120.400 0.122 0.000 2.183 609 D HA -0.160 4.506 4.640 0.043 0.000 0.203 609 D C 1.882 178.273 176.300 0.152 0.000 0.969 609 D CA 0.851 54.978 54.000 0.212 0.000 0.842 609 D CB -0.042 40.917 40.800 0.265 0.000 0.957 609 D HN 0.175 nan 8.370 nan 0.000 0.484 610 F N 2.199 122.093 119.950 -0.093 0.000 2.069 610 F HA -0.230 4.323 4.527 0.044 0.000 0.298 610 F C 2.372 178.007 175.800 -0.275 0.000 1.113 610 F CA 1.641 59.505 58.000 -0.227 0.000 1.214 610 F CB -0.556 38.274 39.000 -0.283 0.000 0.978 610 F HN 0.043 nan 8.300 nan 0.000 0.474 611 H N -0.491 118.402 119.070 -0.294 0.000 2.352 611 H HA -0.173 4.409 4.556 0.043 0.000 0.299 611 H C 2.037 177.146 175.328 -0.366 0.000 1.097 611 H CA 1.763 57.587 56.048 -0.373 0.000 1.311 611 H CB -0.856 28.763 29.762 -0.238 0.000 1.377 611 H HN 0.310 nan 8.280 nan 0.000 0.504 612 D N 0.254 120.592 120.400 -0.105 0.000 2.123 612 D HA -0.143 4.523 4.640 0.043 0.000 0.196 612 D C 2.447 178.572 176.300 -0.292 0.000 0.992 612 D CA 1.465 55.397 54.000 -0.113 0.000 0.833 612 D CB -0.161 40.688 40.800 0.082 0.000 0.954 612 D HN 0.220 nan 8.370 nan 0.000 0.455 613 S N -0.311 115.038 115.700 -0.586 0.000 2.359 613 S HA -0.186 4.309 4.470 0.043 0.000 0.224 613 S C 1.805 176.036 174.600 -0.615 0.000 1.035 613 S CA 1.514 59.134 58.200 -0.967 0.000 1.018 613 S CB -0.337 62.148 63.200 -1.191 0.000 0.876 613 S HN 0.233 nan 8.310 nan 0.000 0.448 614 N N 1.127 119.411 118.700 -0.693 0.000 2.120 614 N HA -0.057 4.709 4.740 0.043 0.000 0.188 614 N C 1.834 176.913 175.510 -0.718 0.000 1.024 614 N CA 1.440 54.022 53.050 -0.780 0.000 0.852 614 N CB -0.966 36.812 38.487 -1.182 0.000 1.003 614 N HN 0.334 nan 8.380 nan 0.000 0.424 615 V N 1.434 120.960 119.914 -0.647 0.000 2.261 615 V HA -0.208 3.937 4.120 0.043 0.000 0.246 615 V C 2.566 178.555 176.094 -0.176 0.000 1.047 615 V CA 1.641 63.709 62.300 -0.387 0.000 1.015 615 V CB -0.492 31.149 31.823 -0.304 0.000 0.642 615 V HN 0.293 nan 8.190 nan 0.000 0.446 616 R N 0.306 120.725 120.500 -0.134 0.000 2.083 616 R HA -0.194 4.171 4.340 0.043 0.000 0.237 616 R C 2.225 178.588 176.300 0.104 0.000 1.137 616 R CA 2.025 58.174 56.100 0.081 0.000 0.951 616 R CB -0.328 30.040 30.300 0.114 0.000 0.851 616 R HN 0.523 nan 8.270 nan 0.000 0.434 617 N N 0.784 119.455 118.700 -0.049 0.000 2.205 617 N HA -0.179 4.587 4.740 0.043 0.000 0.186 617 N C 1.574 177.091 175.510 0.012 0.000 1.015 617 N CA 0.853 53.887 53.050 -0.027 0.000 0.862 617 N CB -0.253 38.171 38.487 -0.106 0.000 0.986 617 N HN 0.189 nan 8.380 nan 0.000 0.429 618 L N -0.101 121.112 121.223 -0.017 0.000 2.044 618 L HA -0.075 4.291 4.340 0.043 0.000 0.205 618 L C 2.104 179.057 176.870 0.139 0.000 1.075 618 L CA 1.396 56.251 54.840 0.026 0.000 0.747 618 L CB -1.062 40.962 42.059 -0.057 0.000 0.903 618 L HN 0.123 nan 8.230 nan 0.000 0.435 619 Y N 0.809 121.164 120.300 0.091 0.000 2.114 619 Y HA -0.270 4.306 4.550 0.043 0.000 0.282 619 Y C 2.353 178.389 175.900 0.227 0.000 1.165 619 Y CA 2.343 60.581 58.100 0.230 0.000 1.148 619 Y CB -0.101 38.536 38.460 0.295 0.000 0.972 619 Y HN 0.387 nan 8.280 nan 0.000 0.504 620 E N -0.197 120.123 120.200 0.201 0.000 2.285 620 E HA -0.165 4.211 4.350 0.043 0.000 0.194 620 E C 2.037 178.632 176.600 -0.009 0.000 0.997 620 E CA 0.744 57.193 56.400 0.082 0.000 0.845 620 E CB -0.092 29.692 29.700 0.141 0.000 0.782 620 E HN 0.463 nan 8.360 nan 0.000 0.491 621 K N 1.143 121.549 120.400 0.010 0.000 2.103 621 K HA -0.076 4.270 4.320 0.043 0.000 0.204 621 K C 2.024 178.587 176.600 -0.062 0.000 1.052 621 K CA 0.621 56.906 56.287 -0.003 0.000 0.945 621 K CB 0.261 32.782 32.500 0.035 0.000 0.722 621 K HN -0.067 nan 8.250 nan 0.000 0.443 622 V N 1.811 121.660 119.914 -0.108 0.000 2.323 622 V HA -0.198 3.947 4.120 0.043 0.000 0.244 622 V C 2.410 178.151 176.094 -0.590 0.000 1.041 622 V CA 1.768 63.895 62.300 -0.288 0.000 1.025 622 V CB -0.410 31.266 31.823 -0.245 0.000 0.656 622 V HN 0.398 nan 8.190 nan 0.000 0.451 623 K N 1.127 121.179 120.400 -0.579 0.000 2.044 623 K HA -0.223 4.123 4.320 0.043 0.000 0.210 623 K C 1.971 178.400 176.600 -0.284 0.000 1.049 623 K CA 2.156 58.148 56.287 -0.492 0.000 0.927 623 K CB -0.291 32.099 32.500 -0.183 0.000 0.713 623 K HN 0.598 nan 8.250 nan 0.000 0.443 624 S N -0.410 115.188 115.700 -0.170 0.000 2.671 624 S HA 0.009 4.505 4.470 0.043 0.000 0.220 624 S C 1.467 176.023 174.600 -0.072 0.000 0.951 624 S CA 0.050 58.199 58.200 -0.085 0.000 0.932 624 S CB 0.552 63.730 63.200 -0.036 0.000 0.777 624 S HN 0.433 nan 8.310 nan 0.000 0.508 625 Q N 0.093 119.812 119.800 -0.135 0.000 2.511 625 Q HA 0.350 4.716 4.340 0.043 0.000 0.236 625 Q C 1.728 177.695 176.000 -0.054 0.000 0.893 625 Q CA 0.155 55.924 55.803 -0.057 0.000 0.947 625 Q CB 0.095 28.783 28.738 -0.083 0.000 1.110 625 Q HN 0.559 nan 8.270 nan 0.000 0.591 626 L N 0.367 121.416 121.223 -0.289 0.000 2.131 626 L HA 0.007 4.372 4.340 0.043 0.000 0.206 626 L C 1.079 177.882 176.870 -0.112 0.000 1.087 626 L CA 0.632 55.277 54.840 -0.325 0.000 0.767 626 L CB -0.305 41.381 42.059 -0.622 0.000 0.917 626 L HN 0.159 nan 8.230 nan 0.000 0.441 627 K N 0.188 120.520 120.400 -0.113 0.000 1.824 627 K HA -0.306 4.040 4.320 0.043 0.000 0.120 627 K C 0.765 177.366 176.600 0.001 0.000 1.268 627 K CA 2.086 58.354 56.287 -0.031 0.000 0.420 627 K CB -0.971 31.537 32.500 0.012 0.000 0.586 627 K HN 0.436 nan 8.250 nan 0.000 0.907 628 N N 1.744 120.473 118.700 0.049 0.000 2.362 628 N HA -0.001 4.765 4.740 0.043 0.000 0.211 628 N C 0.170 175.811 175.510 0.220 0.000 1.170 628 N CA 0.337 53.461 53.050 0.123 0.000 0.828 628 N CB -0.191 38.347 38.487 0.086 0.000 1.034 628 N HN 0.328 nan 8.380 nan 0.000 0.475 629 N N 0.134 118.908 118.700 0.124 0.000 2.353 629 N HA 0.126 4.892 4.740 0.043 0.000 0.185 629 N C 0.048 175.540 175.510 -0.030 0.000 1.098 629 N CA -0.189 52.947 53.050 0.143 0.000 0.872 629 N CB 0.477 38.979 38.487 0.024 0.000 0.970 629 N HN 0.230 nan 8.380 nan 0.000 0.467 630 A N 0.832 123.488 122.820 -0.272 0.000 2.527 630 A HA 0.524 4.870 4.320 0.043 0.000 0.293 630 A C -1.150 176.113 177.584 -0.536 0.000 1.117 630 A CA -0.618 51.073 52.037 -0.577 0.000 0.723 630 A CB 1.744 20.391 19.000 -0.588 0.000 1.313 630 A HN 0.023 nan 8.150 nan 0.000 0.411 631 K N 1.031 121.128 120.400 -0.505 0.000 2.274 631 K HA 0.353 4.699 4.320 0.043 0.000 0.262 631 K C -0.768 175.781 176.600 -0.085 0.000 0.961 631 K CA -0.221 55.933 56.287 -0.222 0.000 0.833 631 K CB 1.031 33.422 32.500 -0.180 0.000 1.102 631 K HN 0.723 nan 8.250 nan 0.000 0.436 632 E N 4.738 124.926 120.200 -0.020 0.000 2.238 632 E HA -0.002 4.374 4.350 0.043 0.000 0.264 632 E C 0.442 176.990 176.600 -0.087 0.000 1.136 632 E CA 0.029 56.376 56.400 -0.089 0.000 0.929 632 E CB 0.431 30.118 29.700 -0.021 0.000 1.010 632 E HN 0.584 nan 8.360 nan 0.000 0.440 633 I N 2.279 122.778 120.570 -0.119 0.000 2.368 633 I HA 0.144 4.340 4.170 0.043 0.000 0.238 633 I C 1.145 177.230 176.117 -0.053 0.000 1.076 633 I CA 0.646 61.910 61.300 -0.060 0.000 1.397 633 I CB 0.106 38.082 38.000 -0.039 0.000 1.141 633 I HN 0.615 nan 8.210 nan 0.000 0.430 634 G N -0.193 108.568 108.800 -0.065 0.000 2.317 634 G HA2 -0.027 3.959 3.960 0.043 0.000 0.445 634 G HA3 -0.027 3.959 3.960 0.043 0.000 0.445 634 G C -0.375 174.534 174.900 0.015 0.000 1.486 634 G CA -0.404 44.677 45.100 -0.031 0.000 0.991 634 G HN 0.133 nan 8.290 nan 0.000 0.660 635 N N -0.919 117.814 118.700 0.055 0.000 2.782 635 N HA -0.175 4.591 4.740 0.043 0.000 0.251 635 N C 1.489 177.037 175.510 0.065 0.000 1.101 635 N CA 2.901 55.983 53.050 0.052 0.000 0.764 635 N CB -1.013 37.511 38.487 0.062 0.000 1.122 635 N HN 2.640 nan 8.380 nan 0.000 0.561 636 G N -1.155 107.686 108.800 0.069 0.000 2.137 636 G HA2 -0.301 3.685 3.960 0.043 0.000 0.237 636 G HA3 -0.301 3.685 3.960 0.043 0.000 0.237 636 G C 0.143 175.151 174.900 0.180 0.000 1.002 636 G CA 0.349 45.546 45.100 0.162 0.000 0.702 636 G HN 0.519 nan 8.290 nan 0.000 0.515 637 C N 0.139 119.432 119.300 -0.011 0.000 2.355 637 C HA 0.797 5.283 4.460 0.043 0.000 0.332 637 C C 0.109 174.888 174.990 -0.351 0.000 1.255 637 C CA -0.838 58.156 59.018 -0.040 0.000 1.792 637 C CB 0.175 27.957 27.740 0.071 0.000 2.300 637 C HN 0.327 nan 8.230 nan 0.000 0.515 638 F N 1.754 121.704 119.950 -0.000 0.000 2.469 638 F HA 0.480 5.032 4.527 0.043 0.000 0.332 638 F C 0.323 175.959 175.800 -0.273 0.000 1.103 638 F CA -0.503 57.369 58.000 -0.212 0.000 0.979 638 F CB 1.016 39.773 39.000 -0.405 0.000 1.137 638 F HN 0.520 nan 8.300 nan 0.000 0.463 639 E N 3.269 123.384 120.200 -0.142 0.000 2.145 639 E HA 0.391 4.767 4.350 0.043 0.000 0.270 639 E C -1.297 175.151 176.600 -0.252 0.000 0.906 639 E CA -0.643 55.690 56.400 -0.111 0.000 0.761 639 E CB 0.854 30.527 29.700 -0.045 0.000 1.116 639 E HN 0.402 nan 8.360 nan 0.000 0.408 640 F N 2.793 122.730 119.950 -0.023 0.000 2.459 640 F HA 0.108 4.661 4.527 0.043 0.000 0.346 640 F C 0.849 176.660 175.800 0.018 0.000 1.128 640 F CA 0.145 58.153 58.000 0.013 0.000 1.268 640 F CB 0.461 39.582 39.000 0.202 0.000 1.161 640 F HN 0.636 nan 8.300 nan 0.000 0.583 641 Y N -0.571 119.947 120.300 0.363 0.000 2.510 641 Y HA -0.054 4.521 4.550 0.043 0.000 0.273 641 Y C 1.681 177.772 175.900 0.318 0.000 1.119 641 Y CA 0.572 58.822 58.100 0.249 0.000 1.286 641 Y CB -0.045 38.501 38.460 0.143 0.000 1.061 641 Y HN 0.665 nan 8.280 nan 0.000 0.542 642 H N -2.459 116.823 119.070 0.354 0.000 2.672 642 H HA 0.305 4.887 4.556 0.043 0.000 0.277 642 H C -0.344 175.075 175.328 0.152 0.000 1.074 642 H CA -0.701 55.493 56.048 0.244 0.000 1.173 642 H CB 0.283 30.205 29.762 0.266 0.000 1.558 642 H HN -0.300 nan 8.280 nan 0.000 0.539 643 K N 1.299 121.765 120.400 0.109 0.000 5.769 643 K HA -0.192 4.154 4.320 0.043 0.000 0.528 643 K C -0.302 176.114 176.600 -0.306 0.000 1.321 643 K CA 0.860 57.109 56.287 -0.063 0.000 1.369 643 K CB -2.122 30.384 32.500 0.009 0.000 1.857 643 K HN 0.691 nan 8.250 nan 0.000 0.330 644 C N 1.831 120.845 119.300 -0.477 0.000 2.456 644 C HA 0.704 5.190 4.460 0.043 0.000 0.325 644 C C 0.467 175.249 174.990 -0.347 0.000 1.217 644 C CA -1.009 57.687 59.018 -0.537 0.000 1.687 644 C CB 1.440 28.704 27.740 -0.793 0.000 2.270 644 C HN 0.775 nan 8.230 nan 0.000 0.499 645 D N 1.986 122.240 120.400 -0.242 0.000 2.433 645 D HA 0.147 4.813 4.640 0.043 0.000 0.255 645 D C 0.454 176.659 176.300 -0.158 0.000 1.226 645 D CA -0.239 53.665 54.000 -0.160 0.000 1.015 645 D CB 0.324 41.054 40.800 -0.118 0.000 1.091 645 D HN 0.577 nan 8.370 nan 0.000 0.527 646 D N -0.491 119.839 120.400 -0.116 0.000 2.315 646 D HA -0.098 4.568 4.640 0.043 0.000 0.211 646 D C 1.675 177.888 176.300 -0.145 0.000 0.977 646 D CA 1.465 55.383 54.000 -0.136 0.000 0.894 646 D CB -0.263 40.488 40.800 -0.082 0.000 0.910 646 D HN 0.529 nan 8.370 nan 0.000 0.490 647 A N -0.131 122.616 122.820 -0.121 0.000 1.898 647 A HA -0.112 4.234 4.320 0.043 0.000 0.214 647 A C 2.435 179.955 177.584 -0.107 0.000 1.183 647 A CA 1.138 53.112 52.037 -0.105 0.000 0.622 647 A CB -0.927 18.019 19.000 -0.089 0.000 0.824 647 A HN 0.446 nan 8.150 nan 0.000 0.444 648 C N -0.450 118.777 119.300 -0.121 0.000 2.446 648 C HA -0.079 4.407 4.460 0.043 0.000 0.277 648 C C 2.650 177.589 174.990 -0.086 0.000 1.275 648 C CA 1.528 60.497 59.018 -0.082 0.000 1.727 648 C CB -1.105 26.566 27.740 -0.115 0.000 2.010 648 C HN 0.552 nan 8.230 nan 0.000 0.486 649 M N 1.133 120.621 119.600 -0.186 0.000 2.108 649 M HA -0.160 4.345 4.480 0.043 0.000 0.257 649 M C 1.989 178.162 176.300 -0.212 0.000 1.071 649 M CA 2.317 57.482 55.300 -0.224 0.000 1.093 649 M CB -1.753 30.628 32.600 -0.364 0.000 1.345 649 M HN 0.624 nan 8.290 nan 0.000 0.403 650 E N 0.500 120.586 120.200 -0.189 0.000 2.274 650 E HA -0.095 4.280 4.350 0.043 0.000 0.194 650 E C 1.896 178.430 176.600 -0.109 0.000 0.996 650 E CA 1.546 57.848 56.400 -0.162 0.000 0.840 650 E CB -0.122 29.502 29.700 -0.127 0.000 0.772 650 E HN 0.529 nan 8.360 nan 0.000 0.491 651 S N -0.988 114.675 115.700 -0.061 0.000 2.406 651 S HA -0.078 4.418 4.470 0.043 0.000 0.228 651 S C 1.998 176.616 174.600 0.030 0.000 1.020 651 S CA 0.968 59.166 58.200 -0.003 0.000 0.965 651 S CB -0.469 62.750 63.200 0.032 0.000 0.798 651 S HN 0.122 nan 8.310 nan 0.000 0.488 652 V N 3.856 123.777 119.914 0.011 0.000 2.270 652 V HA -0.139 4.007 4.120 0.043 0.000 0.245 652 V C 2.880 178.885 176.094 -0.149 0.000 1.043 652 V CA 2.067 64.346 62.300 -0.036 0.000 1.014 652 V CB -0.948 30.833 31.823 -0.071 0.000 0.645 652 V HN 0.707 nan 8.190 nan 0.000 0.447 653 R N 1.020 121.309 120.500 -0.351 0.000 2.316 653 R HA -0.052 4.314 4.340 0.043 0.000 0.202 653 R C 1.741 177.908 176.300 -0.220 0.000 1.029 653 R CA 1.471 57.175 56.100 -0.660 0.000 1.018 653 R CB -0.550 29.029 30.300 -1.202 0.000 0.888 653 R HN 0.520 nan 8.270 nan 0.000 0.471 654 N N 0.289 118.920 118.700 -0.115 0.000 2.325 654 N HA -0.007 4.758 4.740 0.043 0.000 0.182 654 N C 0.708 176.224 175.510 0.009 0.000 1.088 654 N CA 0.977 54.008 53.050 -0.032 0.000 0.879 654 N CB 0.805 39.270 38.487 -0.036 0.000 0.983 654 N HN 0.483 nan 8.380 nan 0.000 0.471 655 G N 0.175 108.985 108.800 0.017 0.000 2.175 655 G HA2 -0.309 3.677 3.960 0.043 0.000 0.244 655 G HA3 -0.309 3.677 3.960 0.043 0.000 0.244 655 G C 0.928 175.860 174.900 0.053 0.000 0.982 655 G CA 1.066 46.192 45.100 0.044 0.000 0.641 655 G HN 0.521 nan 8.290 nan 0.000 0.527 656 T N -3.511 111.074 114.554 0.051 0.000 2.983 656 T HA 0.161 4.537 4.350 0.043 0.000 0.250 656 T C 1.697 176.443 174.700 0.077 0.000 1.037 656 T CA 1.103 63.227 62.100 0.041 0.000 1.142 656 T CB -0.054 68.816 68.868 0.004 0.000 0.876 656 T HN 1.277 nan 8.240 nan 0.000 0.455 657 Y N 3.039 123.322 120.300 -0.029 0.000 1.453 657 Y HA -0.445 4.131 4.550 0.043 0.000 0.106 657 Y C 0.205 176.094 175.900 -0.017 0.000 0.689 657 Y CA 2.397 60.490 58.100 -0.011 0.000 0.521 657 Y CB -1.362 37.111 38.460 0.021 0.000 0.533 657 Y HN 0.619 nan 8.280 nan 0.000 0.775 658 D N -2.034 118.225 120.400 -0.235 0.000 5.791 658 D HA -0.151 4.514 4.640 0.043 0.000 0.232 658 D C -1.272 174.826 176.300 -0.337 0.000 1.696 658 D CA 1.366 55.234 54.000 -0.220 0.000 1.436 658 D CB -1.360 39.333 40.800 -0.180 0.000 0.597 658 D HN 0.669 nan 8.370 nan 0.000 0.322 659 Y N 1.597 121.766 120.300 -0.218 0.000 2.406 659 Y HA 0.011 4.587 4.550 0.043 0.000 0.287 659 Y C -1.946 173.945 175.900 -0.014 0.000 1.134 659 Y CA -0.719 57.286 58.100 -0.158 0.000 1.738 659 Y CB -0.072 38.212 38.460 -0.294 0.000 1.171 659 Y HN 0.322 nan 8.280 nan 0.000 0.440 660 P HA -0.168 nan 4.420 nan 0.000 0.214 660 P C 0.464 177.776 177.300 0.020 0.000 1.164 660 P CA 2.852 65.996 63.100 0.073 0.000 0.942 660 P CB 0.254 31.979 31.700 0.041 0.000 0.791 661 K N 0.000 120.371 120.400 -0.049 0.000 2.780 661 K HA 0.000 4.346 4.320 0.043 0.000 0.191 661 K CA 0.000 nan 56.287 nan 0.000 0.838 661 K CB 0.000 nan 32.500 nan 0.000 1.064 661 K HN 0.000 nan 8.250 nan 0.000 0.543