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 1ruz_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 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 0.000 174.877 174.900 -0.039 0.000 0.946 501 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 502 L N 1.647 122.848 121.223 -0.037 0.000 2.187 502 L HA 0.211 4.551 4.340 0.000 0.000 0.213 502 L C 1.615 178.234 176.870 -0.417 0.000 1.100 502 L CA 1.830 56.552 54.840 -0.196 0.000 0.765 502 L CB -0.330 41.617 42.059 -0.187 0.000 0.904 502 L HN 0.569 nan 8.230 nan 0.000 0.437 503 F N -1.206 118.716 119.950 -0.047 0.000 2.639 503 F HA 0.367 4.894 4.527 0.000 0.000 0.302 503 F C 1.827 177.594 175.800 -0.055 0.000 1.097 503 F CA 0.306 58.280 58.000 -0.043 0.000 1.294 503 F CB -0.087 38.877 39.000 -0.059 0.000 1.027 503 F HN 0.065 nan 8.300 nan 0.000 0.550 504 G N 0.565 109.374 108.800 0.015 0.000 2.205 504 G HA2 -0.407 3.553 3.960 0.000 0.000 0.269 504 G HA3 -0.407 3.553 3.960 0.000 0.000 0.269 504 G C 1.267 176.039 174.900 -0.214 0.000 0.977 504 G CA 0.721 45.810 45.100 -0.019 0.000 0.652 504 G HN 0.563 nan 8.290 nan 0.000 0.539 505 A N 0.128 122.740 122.820 -0.346 0.000 1.903 505 A HA 0.612 4.932 4.320 0.000 0.000 0.217 505 A C 1.317 178.553 177.584 -0.581 0.000 1.387 505 A CA 0.780 52.323 52.037 -0.823 0.000 0.604 505 A CB -0.213 18.420 19.000 -0.611 0.000 1.043 505 A HN 0.760 nan 8.150 nan 0.000 0.481 506 I N 0.146 120.505 120.570 -0.352 0.000 2.752 506 I HA 0.135 4.305 4.170 0.000 0.000 0.289 506 I C 1.332 177.328 176.117 -0.202 0.000 1.197 506 I CA 0.775 61.919 61.300 -0.261 0.000 1.432 506 I CB 0.324 38.216 38.000 -0.181 0.000 1.359 506 I HN 0.713 nan 8.210 nan 0.000 0.571 507 A N 4.270 126.980 122.820 -0.183 0.000 2.798 507 A HA -0.173 4.147 4.320 0.000 0.000 0.282 507 A C 0.855 178.367 177.584 -0.120 0.000 1.464 507 A CA 1.155 53.117 52.037 -0.126 0.000 0.844 507 A CB -2.080 16.864 19.000 -0.094 0.000 1.006 507 A HN 1.086 nan 8.150 nan 0.000 0.577 508 G N -1.318 107.376 108.800 -0.177 0.000 3.259 508 G HA2 0.503 4.463 3.960 0.000 0.000 0.193 508 G HA3 0.503 4.463 3.960 0.000 0.000 0.193 508 G C 0.601 175.440 174.900 -0.100 0.000 1.457 508 G CA 0.211 45.225 45.100 -0.143 0.000 0.771 508 G HN 1.176 nan 8.290 nan 0.000 0.765 509 F N 0.474 120.355 119.950 -0.115 0.000 2.722 509 F HA 0.451 4.978 4.527 0.000 0.000 0.298 509 F C 0.621 176.324 175.800 -0.162 0.000 1.175 509 F CA -0.308 57.606 58.000 -0.142 0.000 1.462 509 F CB -0.213 38.678 39.000 -0.182 0.000 1.111 509 F HN -0.091 nan 8.300 nan 0.000 0.592 510 I N 1.434 121.853 120.570 -0.251 0.000 2.697 510 I HA 0.128 4.298 4.170 0.000 0.000 0.279 510 I C 0.777 176.799 176.117 -0.158 0.000 1.171 510 I CA -0.330 60.858 61.300 -0.186 0.000 1.135 510 I CB 0.511 38.292 38.000 -0.365 0.000 1.445 510 I HN 0.102 nan 8.210 nan 0.000 0.541 511 E N 2.943 123.105 120.200 -0.064 0.000 2.217 511 E HA -0.228 4.122 4.350 0.000 0.000 0.219 511 E C 1.130 177.693 176.600 -0.061 0.000 1.070 511 E CA 1.606 57.978 56.400 -0.046 0.000 0.889 511 E CB 0.093 29.793 29.700 0.001 0.000 0.768 511 E HN 0.760 nan 8.360 nan 0.000 0.465 512 G N -1.282 107.482 108.800 -0.059 0.000 2.788 512 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 512 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 512 G C -0.915 173.903 174.900 -0.135 0.000 1.392 512 G CA -0.337 44.724 45.100 -0.066 0.000 0.810 512 G HN 0.232 nan 8.290 nan 0.000 0.508 513 G N -1.530 107.202 108.800 -0.113 0.000 2.461 513 G HA2 0.505 4.465 3.960 0.000 0.000 0.329 513 G HA3 0.505 4.465 3.960 0.000 0.000 0.329 513 G C -1.037 173.861 174.900 -0.004 0.000 1.170 513 G CA -0.603 44.381 45.100 -0.193 0.000 0.935 513 G HN 0.390 nan 8.290 nan 0.000 0.492 514 W N 1.950 123.197 121.300 -0.088 0.000 2.317 514 W HA 0.294 4.954 4.660 0.000 0.000 0.327 514 W C 1.493 177.897 176.519 -0.193 0.000 1.036 514 W CA -1.004 56.241 57.345 -0.167 0.000 1.419 514 W CB 0.072 29.308 29.460 -0.372 0.000 1.253 514 W HN 0.713 nan 8.180 nan 0.000 0.392 515 T N -0.925 113.685 114.554 0.094 0.000 2.977 515 T HA -0.113 4.237 4.350 0.000 0.000 0.271 515 T C 1.838 176.534 174.700 -0.007 0.000 1.105 515 T CA 1.561 63.681 62.100 0.035 0.000 1.116 515 T CB 0.065 68.960 68.868 0.047 0.000 0.878 515 T HN 0.334 nan 8.240 nan 0.000 0.509 516 G N 1.349 110.103 108.800 -0.076 0.000 2.496 516 G HA2 0.049 4.009 3.960 0.000 0.000 0.214 516 G HA3 0.049 4.009 3.960 0.000 0.000 0.214 516 G C 0.657 175.433 174.900 -0.206 0.000 1.234 516 G CA 0.238 45.255 45.100 -0.138 0.000 0.807 516 G HN 0.625 nan 8.290 nan 0.000 0.543 517 M N 2.141 121.462 119.600 -0.465 0.000 2.336 517 M HA 0.112 4.592 4.480 0.000 0.000 0.371 517 M C 0.487 176.755 176.300 -0.054 0.000 1.542 517 M CA 0.715 55.908 55.300 -0.177 0.000 0.959 517 M CB 0.125 32.705 32.600 -0.034 0.000 2.033 517 M HN 0.426 nan 8.290 nan 0.000 0.472 518 I N 0.872 121.430 120.570 -0.021 0.000 3.621 518 I HA 0.313 4.483 4.170 0.000 0.000 0.325 518 I C -0.398 175.690 176.117 -0.048 0.000 1.554 518 I CA -0.519 60.761 61.300 -0.032 0.000 1.053 518 I CB 0.231 38.220 38.000 -0.019 0.000 1.302 518 I HN 0.526 nan 8.210 nan 0.000 0.518 519 D N 1.799 122.175 120.400 -0.041 0.000 2.392 519 D HA 0.333 4.973 4.640 0.000 0.000 0.206 519 D C 1.022 177.246 176.300 -0.126 0.000 1.046 519 D CA 0.780 54.747 54.000 -0.056 0.000 0.865 519 D CB 1.699 42.497 40.800 -0.003 0.000 0.969 519 D HN 0.607 nan 8.370 nan 0.000 0.509 520 G N -0.650 108.052 108.800 -0.164 0.000 2.428 520 G HA2 0.109 4.069 3.960 0.000 0.000 0.305 520 G HA3 0.109 4.069 3.960 0.000 0.000 0.305 520 G C -0.870 173.854 174.900 -0.293 0.000 1.260 520 G CA -0.593 44.319 45.100 -0.313 0.000 0.853 520 G HN -0.072 nan 8.290 nan 0.000 0.480 521 W N -0.299 120.734 121.300 -0.446 0.000 2.588 521 W HA 0.332 4.992 4.660 0.000 0.000 0.277 521 W C 0.123 176.250 176.519 -0.653 0.000 1.221 521 W CA 0.348 57.277 57.345 -0.693 0.000 1.355 521 W CB -0.276 28.506 29.460 -1.129 0.000 1.083 521 W HN 0.322 nan 8.180 nan 0.000 0.581 522 Y N -0.210 120.134 120.300 0.073 0.000 2.409 522 Y HA 0.721 5.271 4.550 0.000 0.000 0.343 522 Y C 0.685 176.537 175.900 -0.080 0.000 0.973 522 Y CA -0.803 57.259 58.100 -0.064 0.000 1.064 522 Y CB 1.509 39.916 38.460 -0.087 0.000 1.207 522 Y HN -0.154 nan 8.280 nan 0.000 0.452 523 G N 0.770 109.588 108.800 0.029 0.000 2.634 523 G HA2 0.569 4.529 3.960 0.000 0.000 0.309 523 G HA3 0.569 4.529 3.960 0.000 0.000 0.309 523 G C -2.300 172.652 174.900 0.087 0.000 1.299 523 G CA -0.899 44.219 45.100 0.030 0.000 0.798 523 G HN 0.402 nan 8.290 nan 0.000 0.490 524 Y N -1.100 119.493 120.300 0.488 0.000 2.562 524 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 524 Y C 1.082 177.268 175.900 0.476 0.000 1.025 524 Y CA -0.940 57.482 58.100 0.536 0.000 1.082 524 Y CB 1.783 40.442 38.460 0.332 0.000 1.264 524 Y HN 0.656 nan 8.280 nan 0.000 0.478 525 H N 0.711 120.057 119.070 0.460 0.000 2.296 525 H HA 0.068 4.624 4.556 0.000 0.000 0.328 525 H C -0.266 175.226 175.328 0.272 0.000 1.162 525 H CA 2.112 58.219 56.048 0.099 0.000 1.717 525 H CB 0.169 29.843 29.762 -0.146 0.000 1.514 525 H HN 0.830 nan 8.280 nan 0.000 0.621 526 H N 0.650 119.987 119.070 0.446 0.000 4.443 526 H HA -0.162 4.394 4.556 0.000 0.000 0.305 526 H C -1.332 174.142 175.328 0.245 0.000 0.701 526 H CA 0.711 56.931 56.048 0.287 0.000 0.852 526 H CB -1.519 28.353 29.762 0.183 0.000 1.134 526 H HN 0.649 nan 8.280 nan 0.000 0.326 527 Q N 4.460 124.179 119.800 -0.134 0.000 2.932 527 Q HA 0.290 4.630 4.340 0.000 0.000 0.248 527 Q C -1.139 174.775 176.000 -0.143 0.000 0.982 527 Q CA -0.639 55.028 55.803 -0.226 0.000 0.730 527 Q CB 0.572 29.223 28.738 -0.145 0.000 1.249 527 Q HN 0.605 nan 8.270 nan 0.000 0.476 528 N N 0.947 119.513 118.700 -0.223 0.000 2.472 528 N HA 0.124 4.864 4.740 0.000 0.000 0.289 528 N C 0.735 176.197 175.510 -0.081 0.000 1.156 528 N CA -0.197 52.800 53.050 -0.089 0.000 0.940 528 N CB 1.218 39.687 38.487 -0.029 0.000 1.200 528 N HN 0.425 nan 8.380 nan 0.000 0.511 529 E N 0.613 120.785 120.200 -0.047 0.000 2.095 529 E HA -0.373 3.977 4.350 0.000 0.000 0.212 529 E C 0.976 177.554 176.600 -0.038 0.000 1.044 529 E CA 1.982 58.360 56.400 -0.037 0.000 0.857 529 E CB -0.101 29.582 29.700 -0.028 0.000 0.764 529 E HN 0.690 nan 8.360 nan 0.000 0.462 530 Q N -0.247 119.536 119.800 -0.029 0.000 2.528 530 Q HA -0.075 4.265 4.340 0.000 0.000 0.217 530 Q C 0.801 176.787 176.000 -0.023 0.000 0.988 530 Q CA 0.696 56.489 55.803 -0.016 0.000 0.900 530 Q CB -0.052 28.688 28.738 0.003 0.000 0.947 530 Q HN 0.336 nan 8.270 nan 0.000 0.502 531 G N -1.158 107.606 108.800 -0.059 0.000 2.355 531 G HA2 -0.032 3.928 3.960 0.000 0.000 0.619 531 G HA3 -0.032 3.928 3.960 0.000 0.000 0.619 531 G C -0.816 173.972 174.900 -0.187 0.000 1.337 531 G CA -0.518 44.534 45.100 -0.081 0.000 0.993 531 G HN 0.053 nan 8.290 nan 0.000 0.599 532 S N -1.306 114.292 115.700 -0.171 0.000 2.590 532 S HA 1.001 5.471 4.470 0.000 0.000 0.282 532 S C 0.772 175.306 174.600 -0.110 0.000 1.136 532 S CA 0.786 58.834 58.200 -0.253 0.000 1.030 532 S CB 1.178 64.306 63.200 -0.119 0.000 1.195 532 S HN 2.463 nan 8.310 nan 0.000 0.506 533 G N -0.888 107.776 108.800 -0.227 0.000 2.369 533 G HA2 0.343 4.304 3.960 0.000 0.000 0.293 533 G HA3 0.343 4.304 3.960 0.000 0.000 0.293 533 G C -2.399 172.185 174.900 -0.526 0.000 1.301 533 G CA -0.903 44.053 45.100 -0.238 0.000 0.913 533 G HN 0.507 nan 8.290 nan 0.000 0.540 534 Y N -0.578 119.644 120.300 -0.129 0.000 2.524 534 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 534 Y C 0.302 176.206 175.900 0.007 0.000 1.005 534 Y CA -0.346 57.677 58.100 -0.128 0.000 1.025 534 Y CB 2.818 41.192 38.460 -0.142 0.000 1.275 534 Y HN 1.217 nan 8.280 nan 0.000 0.460 535 A N 1.741 124.739 122.820 0.297 0.000 2.466 535 A HA 0.761 5.082 4.320 0.000 0.000 0.284 535 A C -1.212 176.572 177.584 0.333 0.000 1.049 535 A CA -0.461 51.718 52.037 0.237 0.000 0.760 535 A CB 0.410 19.494 19.000 0.140 0.000 1.274 535 A HN 0.863 nan 8.150 nan 0.000 0.412 536 A N 1.740 124.690 122.820 0.218 0.000 2.371 536 A HA 0.564 4.884 4.320 0.000 0.000 0.257 536 A C -0.101 177.606 177.584 0.206 0.000 1.089 536 A CA -0.142 52.001 52.037 0.176 0.000 0.794 536 A CB 0.246 19.286 19.000 0.067 0.000 1.029 536 A HN 0.772 nan 8.150 nan 0.000 0.488 537 D N 1.301 121.814 120.400 0.188 0.000 2.339 537 D HA 0.180 4.820 4.640 0.000 0.000 0.241 537 D C 1.071 177.458 176.300 0.145 0.000 1.183 537 D CA -0.191 53.949 54.000 0.233 0.000 0.859 537 D CB 0.807 41.728 40.800 0.203 0.000 1.067 537 D HN 0.414 nan 8.370 nan 0.000 0.484 538 Q N 3.457 123.326 119.800 0.115 0.000 2.030 538 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 538 Q C 1.555 177.604 176.000 0.081 0.000 0.986 538 Q CA 1.301 57.145 55.803 0.068 0.000 0.843 538 Q CB -0.444 28.324 28.738 0.050 0.000 0.904 538 Q HN 0.458 nan 8.270 nan 0.000 0.420 539 K N 0.994 121.451 120.400 0.095 0.000 2.030 539 K HA -0.200 4.120 4.320 0.000 0.000 0.222 539 K C 2.160 178.826 176.600 0.110 0.000 1.056 539 K CA 2.351 58.693 56.287 0.092 0.000 0.957 539 K CB -0.550 32.007 32.500 0.094 0.000 0.727 539 K HN 0.148 nan 8.250 nan 0.000 0.452 540 S N -0.458 115.326 115.700 0.140 0.000 2.349 540 S HA -0.144 4.326 4.470 0.000 0.000 0.216 540 S C 2.066 176.855 174.600 0.316 0.000 1.033 540 S CA 1.864 60.184 58.200 0.200 0.000 1.021 540 S CB -1.008 62.337 63.200 0.242 0.000 0.968 540 S HN 0.512 nan 8.310 nan 0.000 0.426 541 T N 1.880 116.611 114.554 0.295 0.000 2.685 541 T HA -0.220 4.130 4.350 0.000 0.000 0.268 541 T C 1.995 176.732 174.700 0.062 0.000 1.034 541 T CA 1.891 64.060 62.100 0.114 0.000 1.149 541 T CB -0.432 68.376 68.868 -0.101 0.000 0.860 541 T HN 0.268 nan 8.240 nan 0.000 0.449 542 Q N 1.126 120.961 119.800 0.058 0.000 2.119 542 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 542 Q C 2.229 178.295 176.000 0.109 0.000 0.972 542 Q CA 1.313 57.141 55.803 0.041 0.000 0.847 542 Q CB -0.449 28.308 28.738 0.032 0.000 0.903 542 Q HN 0.410 nan 8.270 nan 0.000 0.433 543 N N -0.349 118.443 118.700 0.153 0.000 2.084 543 N HA -0.127 4.613 4.740 0.000 0.000 0.190 543 N C 1.509 177.197 175.510 0.297 0.000 1.030 543 N CA 1.425 54.587 53.050 0.186 0.000 0.849 543 N CB -0.267 38.316 38.487 0.161 0.000 1.012 543 N HN 0.366 nan 8.380 nan 0.000 0.423 544 A N 1.620 124.676 122.820 0.393 0.000 1.908 544 A HA -0.118 4.202 4.320 0.000 0.000 0.218 544 A C 2.345 180.305 177.584 0.627 0.000 1.181 544 A CA 1.002 53.405 52.037 0.610 0.000 0.627 544 A CB -0.681 18.780 19.000 0.769 0.000 0.818 544 A HN 0.229 nan 8.150 nan 0.000 0.445 545 I N -0.191 120.642 120.570 0.438 0.000 2.142 545 I HA -0.253 3.917 4.170 0.000 0.000 0.240 545 I C 1.976 178.216 176.117 0.205 0.000 1.078 545 I CA 1.666 63.128 61.300 0.270 0.000 1.343 545 I CB -0.586 37.401 38.000 -0.022 0.000 1.046 545 I HN 0.295 nan 8.210 nan 0.000 0.405 546 D N 0.971 121.464 120.400 0.155 0.000 2.123 546 D HA -0.153 4.487 4.640 0.000 0.000 0.196 546 D C 2.067 178.430 176.300 0.105 0.000 0.992 546 D CA 1.659 55.723 54.000 0.107 0.000 0.833 546 D CB -0.574 40.280 40.800 0.089 0.000 0.954 546 D HN 0.435 nan 8.370 nan 0.000 0.455 547 G N 1.574 110.461 108.800 0.146 0.000 2.484 547 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 547 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 547 G C 1.618 176.520 174.900 0.003 0.000 1.219 547 G CA 0.402 45.530 45.100 0.047 0.000 0.791 547 G HN 0.143 nan 8.290 nan 0.000 0.550 548 I N 1.553 122.174 120.570 0.085 0.000 2.185 548 I HA -0.193 3.977 4.170 0.000 0.000 0.246 548 I C 2.902 179.059 176.117 0.066 0.000 1.088 548 I CA 1.821 63.163 61.300 0.069 0.000 1.347 548 I CB -1.610 36.524 38.000 0.223 0.000 1.041 548 I HN 0.131 nan 8.210 nan 0.000 0.415 549 T N 0.507 115.119 114.554 0.096 0.000 2.746 549 T HA -0.193 4.157 4.350 0.000 0.000 0.267 549 T C 1.746 176.464 174.700 0.029 0.000 1.039 549 T CA 1.870 64.008 62.100 0.064 0.000 1.142 549 T CB -0.401 68.504 68.868 0.062 0.000 0.866 549 T HN 0.313 nan 8.240 nan 0.000 0.444 550 N N 0.816 119.526 118.700 0.017 0.000 2.166 550 N HA -0.071 4.669 4.740 0.000 0.000 0.186 550 N C 1.773 177.271 175.510 -0.020 0.000 1.019 550 N CA 1.115 54.164 53.050 -0.003 0.000 0.856 550 N CB -0.075 38.407 38.487 -0.009 0.000 0.993 550 N HN 0.349 nan 8.380 nan 0.000 0.426 551 K N 0.001 120.377 120.400 -0.039 0.000 2.002 551 K HA -0.085 4.235 4.320 0.000 0.000 0.209 551 K C 1.648 178.231 176.600 -0.028 0.000 1.048 551 K CA 1.413 57.667 56.287 -0.055 0.000 0.930 551 K CB -0.237 32.206 32.500 -0.095 0.000 0.714 551 K HN 0.015 nan 8.250 nan 0.000 0.438 552 V N 2.451 122.358 119.914 -0.011 0.000 2.392 552 V HA -0.253 3.867 4.120 0.000 0.000 0.249 552 V C 1.933 178.026 176.094 -0.002 0.000 1.059 552 V CA 1.919 64.219 62.300 -0.001 0.000 1.051 552 V CB -0.691 31.141 31.823 0.015 0.000 0.658 552 V HN 0.413 nan 8.190 nan 0.000 0.455 553 N N 0.052 118.752 118.700 -0.001 0.000 2.270 553 N HA -0.085 4.655 4.740 0.000 0.000 0.181 553 N C 2.076 177.583 175.510 -0.004 0.000 1.016 553 N CA 1.524 54.573 53.050 -0.002 0.000 0.870 553 N CB -0.257 38.231 38.487 0.001 0.000 0.979 553 N HN 0.417 nan 8.380 nan 0.000 0.431 554 S N 0.249 115.945 115.700 -0.008 0.000 2.383 554 S HA -0.013 4.457 4.470 0.000 0.000 0.227 554 S C 2.207 176.806 174.600 -0.002 0.000 1.026 554 S CA 0.468 58.664 58.200 -0.007 0.000 0.981 554 S CB -0.131 63.061 63.200 -0.014 0.000 0.818 554 S HN 0.065 nan 8.310 nan 0.000 0.472 555 V N 2.087 121.999 119.914 -0.005 0.000 2.427 555 V HA -0.088 4.032 4.120 0.000 0.000 0.248 555 V C 1.961 178.057 176.094 0.003 0.000 1.051 555 V CA 1.356 63.657 62.300 0.002 0.000 1.048 555 V CB -0.551 31.270 31.823 -0.003 0.000 0.666 555 V HN 0.472 nan 8.190 nan 0.000 0.456 556 I N -0.494 120.073 120.570 -0.005 0.000 2.546 556 I HA -0.168 4.002 4.170 0.000 0.000 0.255 556 I C 2.437 178.543 176.117 -0.018 0.000 1.163 556 I CA 1.163 62.454 61.300 -0.015 0.000 1.457 556 I CB -0.291 37.699 38.000 -0.018 0.000 1.092 556 I HN 0.391 nan 8.210 nan 0.000 0.434 557 E N 0.991 121.186 120.200 -0.008 0.000 2.047 557 E HA -0.177 4.173 4.350 0.000 0.000 0.191 557 E C 1.906 178.507 176.600 0.002 0.000 0.987 557 E CA 0.819 57.216 56.400 -0.005 0.000 0.799 557 E CB 0.172 29.873 29.700 0.002 0.000 0.752 557 E HN 0.232 nan 8.360 nan 0.000 0.449 558 K N -0.007 120.404 120.400 0.017 0.000 2.360 558 K HA -0.059 4.261 4.320 0.000 0.000 0.201 558 K C 0.585 177.209 176.600 0.041 0.000 1.046 558 K CA 0.638 56.952 56.287 0.044 0.000 0.945 558 K CB 0.066 32.606 32.500 0.067 0.000 0.750 558 K HN 0.182 nan 8.250 nan 0.000 0.464 559 M N 2.347 121.940 119.600 -0.012 0.000 2.852 559 M HA 0.148 4.628 4.480 0.000 0.000 0.321 559 M C -0.461 175.752 176.300 -0.145 0.000 1.337 559 M CA -0.698 54.542 55.300 -0.100 0.000 1.406 559 M CB -0.445 32.098 32.600 -0.096 0.000 1.152 559 M HN -0.135 nan 8.290 nan 0.000 0.508 560 N N 2.258 120.873 118.700 -0.141 0.000 2.407 560 N HA 0.025 4.765 4.740 0.000 0.000 0.250 560 N C 0.589 175.970 175.510 -0.215 0.000 1.236 560 N CA 0.455 53.431 53.050 -0.124 0.000 0.879 560 N CB 0.776 39.229 38.487 -0.058 0.000 1.088 560 N HN 0.548 nan 8.380 nan 0.000 0.450 561 T N -1.038 113.376 114.554 -0.233 0.000 2.900 561 T HA 0.018 4.368 4.350 0.000 0.000 0.307 561 T C 0.286 174.707 174.700 -0.465 0.000 1.065 561 T CA -0.538 61.353 62.100 -0.348 0.000 1.105 561 T CB 0.981 69.607 68.868 -0.402 0.000 0.979 561 T HN 0.436 nan 8.240 nan 0.000 0.544 562 Q N 1.560 121.108 119.800 -0.421 0.000 2.267 562 Q HA 0.401 4.741 4.340 0.000 0.000 0.255 562 Q C -1.203 174.542 176.000 -0.425 0.000 0.923 562 Q CA -0.645 54.958 55.803 -0.333 0.000 0.925 562 Q CB 0.421 29.026 28.738 -0.223 0.000 1.195 562 Q HN 0.703 nan 8.270 nan 0.000 0.417 563 F N 0.182 120.094 119.950 -0.064 0.000 2.362 563 F HA 0.287 4.814 4.527 0.000 0.000 0.340 563 F C 0.985 176.766 175.800 -0.031 0.000 1.088 563 F CA -0.703 57.272 58.000 -0.042 0.000 1.096 563 F CB 0.480 39.458 39.000 -0.036 0.000 1.486 563 F HN 0.361 nan 8.300 nan 0.000 0.500 564 T N 1.512 116.195 114.554 0.214 0.000 2.891 564 T HA 0.349 4.699 4.350 0.000 0.000 0.296 564 T C -0.313 174.436 174.700 0.081 0.000 1.025 564 T CA 0.418 62.581 62.100 0.104 0.000 1.149 564 T CB -0.228 68.690 68.868 0.083 0.000 1.007 564 T HN 0.666 nan 8.240 nan 0.000 0.528 565 A N 3.267 126.118 122.820 0.053 0.000 2.684 565 A HA 0.577 4.897 4.320 0.000 0.000 0.289 565 A C -0.139 177.469 177.584 0.041 0.000 1.139 565 A CA -0.868 51.199 52.037 0.051 0.000 0.793 565 A CB 0.572 19.602 19.000 0.050 0.000 1.334 565 A HN 0.873 nan 8.150 nan 0.000 0.408 566 V N 0.220 120.156 119.914 0.036 0.000 2.975 566 V HA 1.006 5.126 4.120 0.000 0.000 0.318 566 V C 0.819 176.930 176.094 0.029 0.000 1.077 566 V CA -0.076 62.240 62.300 0.026 0.000 1.000 566 V CB 1.142 32.973 31.823 0.014 0.000 1.066 566 V HN 1.174 nan 8.190 nan 0.000 0.452 567 G N 1.206 110.019 108.800 0.022 0.000 2.631 567 G HA2 0.472 4.432 3.960 0.000 0.000 0.271 567 G HA3 0.472 4.432 3.960 0.000 0.000 0.271 567 G C -0.448 174.443 174.900 -0.015 0.000 1.302 567 G CA -0.665 44.450 45.100 0.025 0.000 1.002 567 G HN 0.893 nan 8.290 nan 0.000 0.519 568 K N -0.596 119.778 120.400 -0.044 0.000 2.482 568 K HA 0.410 4.730 4.320 0.000 0.000 0.257 568 K C -0.928 175.433 176.600 -0.398 0.000 0.969 568 K CA -0.670 55.486 56.287 -0.218 0.000 0.842 568 K CB 2.630 34.991 32.500 -0.231 0.000 1.359 568 K HN 0.537 nan 8.250 nan 0.000 0.441 569 E N 1.177 121.010 120.200 -0.613 0.000 2.244 569 E HA 0.504 4.854 4.350 0.000 0.000 0.266 569 E C -1.173 174.881 176.600 -0.909 0.000 0.914 569 E CA -0.745 55.334 56.400 -0.534 0.000 0.794 569 E CB 1.636 31.196 29.700 -0.234 0.000 1.210 569 E HN 0.248 nan 8.360 nan 0.000 0.414 570 F N 1.004 120.957 119.950 0.006 0.000 2.578 570 F HA 0.200 4.727 4.527 0.000 0.000 0.311 570 F C 0.320 176.122 175.800 0.004 0.000 1.094 570 F CA -1.226 56.777 58.000 0.005 0.000 0.923 570 F CB 1.287 40.289 39.000 0.004 0.000 1.230 570 F HN 0.378 nan 8.300 nan 0.000 0.450 571 N N 0.244 119.047 118.700 0.171 0.000 2.408 571 N HA 0.105 4.845 4.740 0.000 0.000 0.260 571 N C 0.289 175.855 175.510 0.094 0.000 1.242 571 N CA -0.528 52.580 53.050 0.098 0.000 0.959 571 N CB 0.130 38.655 38.487 0.063 0.000 1.201 571 N HN 0.712 nan 8.380 nan 0.000 0.511 572 N N -0.581 118.155 118.700 0.059 0.000 2.666 572 N HA -0.090 4.650 4.740 0.000 0.000 0.194 572 N C 0.164 175.694 175.510 0.033 0.000 1.220 572 N CA 0.262 53.338 53.050 0.043 0.000 0.928 572 N CB -0.182 38.322 38.487 0.030 0.000 0.997 572 N HN 0.449 nan 8.380 nan 0.000 0.447 573 L N -0.116 121.131 121.223 0.040 0.000 3.229 573 L HA 0.243 4.584 4.340 0.000 0.000 0.286 573 L C 0.024 176.911 176.870 0.028 0.000 1.239 573 L CA 0.069 54.925 54.840 0.027 0.000 1.035 573 L CB 0.452 42.525 42.059 0.024 0.000 1.408 573 L HN 0.156 nan 8.230 nan 0.000 0.593 574 E N -0.292 119.933 120.200 0.042 0.000 3.167 574 E HA 0.117 4.467 4.350 0.000 0.000 0.210 574 E C 0.858 177.416 176.600 -0.070 0.000 1.004 574 E CA -0.216 56.199 56.400 0.025 0.000 1.256 574 E CB 0.908 30.698 29.700 0.149 0.000 1.193 574 E HN 0.073 nan 8.360 nan 0.000 0.448 575 R N 1.124 121.588 120.500 -0.060 0.000 2.075 575 R HA -0.009 4.331 4.340 0.000 0.000 0.232 575 R C 1.909 178.124 176.300 -0.142 0.000 1.126 575 R CA 1.585 57.631 56.100 -0.090 0.000 0.963 575 R CB 0.106 30.377 30.300 -0.048 0.000 0.858 575 R HN 0.118 nan 8.270 nan 0.000 0.435 576 R N -0.355 120.076 120.500 -0.115 0.000 2.073 576 R HA -0.069 4.272 4.340 0.000 0.000 0.234 576 R C 2.373 178.564 176.300 -0.181 0.000 1.134 576 R CA 1.770 57.800 56.100 -0.118 0.000 0.952 576 R CB -0.551 29.702 30.300 -0.079 0.000 0.850 576 R HN 0.236 nan 8.270 nan 0.000 0.433 577 I N 0.868 121.306 120.570 -0.220 0.000 2.286 577 I HA -0.268 3.902 4.170 0.000 0.000 0.248 577 I C 2.565 178.287 176.117 -0.659 0.000 1.115 577 I CA 1.290 62.400 61.300 -0.317 0.000 1.392 577 I CB -0.156 37.713 38.000 -0.219 0.000 1.065 577 I HN 0.323 nan 8.210 nan 0.000 0.418 578 E N 0.863 120.550 120.200 -0.854 0.000 2.077 578 E HA -0.255 4.095 4.350 0.000 0.000 0.193 578 E C 1.776 178.105 176.600 -0.451 0.000 0.989 578 E CA 1.396 57.164 56.400 -1.052 0.000 0.800 578 E CB 0.091 29.464 29.700 -0.546 0.000 0.746 578 E HN 0.457 nan 8.360 nan 0.000 0.452 579 N N 0.792 119.325 118.700 -0.278 0.000 2.270 579 N HA -0.121 4.619 4.740 0.000 0.000 0.181 579 N C 1.883 177.307 175.510 -0.144 0.000 1.016 579 N CA 0.444 53.399 53.050 -0.160 0.000 0.870 579 N CB -0.244 38.174 38.487 -0.116 0.000 0.979 579 N HN 0.265 nan 8.380 nan 0.000 0.431 580 L N 1.055 122.176 121.223 -0.170 0.000 2.017 580 L HA -0.180 4.160 4.340 0.000 0.000 0.208 580 L C 1.956 178.760 176.870 -0.110 0.000 1.073 580 L CA 1.520 56.284 54.840 -0.127 0.000 0.745 580 L CB -0.340 41.647 42.059 -0.120 0.000 0.894 580 L HN 0.123 nan 8.230 nan 0.000 0.432 581 N N 0.166 118.790 118.700 -0.126 0.000 2.166 581 N HA -0.281 4.459 4.740 0.000 0.000 0.186 581 N C 1.809 177.310 175.510 -0.015 0.000 1.019 581 N CA 1.511 54.543 53.050 -0.031 0.000 0.856 581 N CB -0.014 38.504 38.487 0.052 0.000 0.993 581 N HN 0.112 nan 8.380 nan 0.000 0.426 582 K N 1.293 121.666 120.400 -0.046 0.000 2.057 582 K HA -0.067 4.253 4.320 0.000 0.000 0.206 582 K C 1.885 178.459 176.600 -0.045 0.000 1.050 582 K CA 1.336 57.609 56.287 -0.023 0.000 0.935 582 K CB -0.294 32.186 32.500 -0.033 0.000 0.715 582 K HN 0.165 nan 8.250 nan 0.000 0.439 583 K N -0.179 120.176 120.400 -0.075 0.000 2.057 583 K HA -0.095 4.226 4.320 0.000 0.000 0.207 583 K C 1.770 178.281 176.600 -0.147 0.000 1.049 583 K CA 1.453 57.682 56.287 -0.097 0.000 0.931 583 K CB -0.087 32.352 32.500 -0.102 0.000 0.714 583 K HN 0.020 nan 8.250 nan 0.000 0.440 584 V N 1.903 121.715 119.914 -0.169 0.000 2.261 584 V HA -0.253 3.867 4.120 0.000 0.000 0.246 584 V C 1.810 177.738 176.094 -0.277 0.000 1.047 584 V CA 2.161 64.275 62.300 -0.310 0.000 1.015 584 V CB -0.483 31.216 31.823 -0.206 0.000 0.642 584 V HN 0.419 nan 8.190 nan 0.000 0.446 585 D N -0.046 120.319 120.400 -0.059 0.000 2.104 585 D HA -0.163 4.477 4.640 0.000 0.000 0.194 585 D C 1.950 178.286 176.300 0.061 0.000 0.994 585 D CA 1.463 55.502 54.000 0.065 0.000 0.830 585 D CB -0.349 40.503 40.800 0.087 0.000 0.959 585 D HN 0.420 nan 8.370 nan 0.000 0.452 586 D N -0.062 120.341 120.400 0.005 0.000 2.144 586 D HA -0.072 4.569 4.640 0.000 0.000 0.200 586 D C 2.137 178.441 176.300 0.008 0.000 0.978 586 D CA 1.143 55.154 54.000 0.018 0.000 0.833 586 D CB -0.525 40.273 40.800 -0.004 0.000 0.961 586 D HN 0.250 nan 8.370 nan 0.000 0.470 587 G N 0.101 108.851 108.800 -0.083 0.000 2.446 587 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 587 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 587 G C 1.632 176.538 174.900 0.010 0.000 1.168 587 G CA 0.234 45.265 45.100 -0.116 0.000 0.771 587 G HN 0.271 nan 8.290 nan 0.000 0.551 588 F N -0.283 119.701 119.950 0.056 0.000 2.171 588 F HA -0.021 4.506 4.527 0.000 0.000 0.300 588 F C 2.498 178.409 175.800 0.185 0.000 1.090 588 F CA 0.243 58.311 58.000 0.113 0.000 1.293 588 F CB -0.099 39.016 39.000 0.191 0.000 1.013 588 F HN 0.126 nan 8.300 nan 0.000 0.486 589 L N 0.641 122.072 121.223 0.347 0.000 2.046 589 L HA -0.230 4.110 4.340 0.000 0.000 0.208 589 L C 1.704 178.702 176.870 0.214 0.000 1.077 589 L CA 1.892 56.896 54.840 0.274 0.000 0.747 589 L CB -0.909 41.258 42.059 0.179 0.000 0.896 589 L HN -0.052 nan 8.230 nan 0.000 0.432 590 D N -0.302 120.181 120.400 0.139 0.000 2.097 590 D HA -0.194 4.447 4.640 0.000 0.000 0.195 590 D C 2.330 178.688 176.300 0.098 0.000 0.989 590 D CA 1.934 55.991 54.000 0.094 0.000 0.827 590 D CB -0.205 40.613 40.800 0.031 0.000 0.966 590 D HN 0.423 nan 8.370 nan 0.000 0.456 591 I N -0.560 120.035 120.570 0.041 0.000 2.179 591 I HA -0.239 3.931 4.170 0.000 0.000 0.242 591 I C 2.252 178.334 176.117 -0.058 0.000 1.088 591 I CA 1.040 62.295 61.300 -0.073 0.000 1.357 591 I CB -0.280 37.602 38.000 -0.195 0.000 1.051 591 I HN 0.092 nan 8.210 nan 0.000 0.409 592 W N 0.898 122.276 121.300 0.130 0.000 2.363 592 W HA -0.188 4.472 4.660 0.000 0.000 0.296 592 W C 2.792 179.369 176.519 0.096 0.000 1.212 592 W CA 1.355 58.758 57.345 0.097 0.000 1.260 592 W CB -0.628 28.870 29.460 0.063 0.000 1.131 592 W HN 0.011 nan 8.180 nan 0.000 0.530 593 T N -0.601 114.143 114.554 0.315 0.000 2.708 593 T HA -0.323 4.027 4.350 0.000 0.000 0.266 593 T C 1.325 176.138 174.700 0.189 0.000 1.037 593 T CA 1.688 63.916 62.100 0.214 0.000 1.146 593 T CB -0.871 68.098 68.868 0.168 0.000 0.865 593 T HN 0.257 nan 8.240 nan 0.000 0.435 594 Y N 2.692 123.024 120.300 0.052 0.000 2.145 594 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 594 Y C 2.289 178.198 175.900 0.015 0.000 1.145 594 Y CA 1.457 59.567 58.100 0.017 0.000 1.148 594 Y CB -0.404 38.046 38.460 -0.016 0.000 0.981 594 Y HN 0.092 nan 8.280 nan 0.000 0.507 595 N N 0.701 119.518 118.700 0.195 0.000 2.069 595 N HA -0.208 4.532 4.740 0.000 0.000 0.191 595 N C 2.012 177.548 175.510 0.043 0.000 1.031 595 N CA 1.636 54.733 53.050 0.077 0.000 0.852 595 N CB -0.942 37.582 38.487 0.063 0.000 1.018 595 N HN 0.556 nan 8.380 nan 0.000 0.423 596 A N 1.376 124.275 122.820 0.130 0.000 1.858 596 A HA -0.162 4.158 4.320 0.000 0.000 0.216 596 A C 2.134 179.725 177.584 0.011 0.000 1.190 596 A CA 1.576 53.670 52.037 0.095 0.000 0.617 596 A CB -0.685 18.390 19.000 0.125 0.000 0.827 596 A HN 0.349 nan 8.150 nan 0.000 0.443 597 E N -0.520 119.671 120.200 -0.015 0.000 2.085 597 E HA -0.154 4.196 4.350 0.000 0.000 0.194 597 E C 2.021 178.552 176.600 -0.114 0.000 0.994 597 E CA 0.992 57.359 56.400 -0.056 0.000 0.801 597 E CB -0.221 29.449 29.700 -0.050 0.000 0.743 597 E HN 0.572 nan 8.360 nan 0.000 0.453 598 L N 0.573 121.668 121.223 -0.215 0.000 2.056 598 L HA -0.166 4.174 4.340 0.000 0.000 0.207 598 L C 2.502 179.289 176.870 -0.137 0.000 1.078 598 L CA 0.621 55.311 54.840 -0.250 0.000 0.749 598 L CB -0.179 41.593 42.059 -0.478 0.000 0.901 598 L HN 0.233 nan 8.230 nan 0.000 0.433 599 L N -0.517 120.650 121.223 -0.094 0.000 2.012 599 L HA -0.208 4.132 4.340 0.000 0.000 0.210 599 L C 2.362 179.207 176.870 -0.042 0.000 1.073 599 L CA 1.718 56.529 54.840 -0.049 0.000 0.748 599 L CB -0.536 41.516 42.059 -0.011 0.000 0.891 599 L HN -0.045 nan 8.230 nan 0.000 0.431 600 V N -0.555 119.337 119.914 -0.037 0.000 2.295 600 V HA -0.319 3.801 4.120 0.000 0.000 0.246 600 V C 2.593 178.665 176.094 -0.037 0.000 1.049 600 V CA 1.945 64.227 62.300 -0.030 0.000 1.024 600 V CB -0.528 31.282 31.823 -0.021 0.000 0.648 600 V HN 0.441 nan 8.190 nan 0.000 0.447 601 L N -1.030 120.163 121.223 -0.049 0.000 2.012 601 L HA -0.214 4.126 4.340 0.000 0.000 0.210 601 L C 2.437 179.281 176.870 -0.044 0.000 1.073 601 L CA 1.642 56.453 54.840 -0.048 0.000 0.748 601 L CB -0.379 41.642 42.059 -0.064 0.000 0.891 601 L HN 0.328 nan 8.230 nan 0.000 0.431 602 L N -0.570 120.623 121.223 -0.051 0.000 2.072 602 L HA -0.157 4.183 4.340 0.000 0.000 0.205 602 L C 2.585 179.433 176.870 -0.036 0.000 1.079 602 L CA 1.548 56.362 54.840 -0.042 0.000 0.752 602 L CB -1.020 41.011 42.059 -0.046 0.000 0.906 602 L HN 0.193 nan 8.230 nan 0.000 0.436 603 E N -0.490 119.686 120.200 -0.039 0.000 2.204 603 E HA -0.138 4.212 4.350 0.000 0.000 0.194 603 E C 1.921 178.497 176.600 -0.040 0.000 0.989 603 E CA 0.424 56.799 56.400 -0.043 0.000 0.824 603 E CB -0.194 29.479 29.700 -0.044 0.000 0.756 603 E HN 0.449 nan 8.360 nan 0.000 0.477 604 N N 1.122 119.803 118.700 -0.031 0.000 2.084 604 N HA -0.179 4.561 4.740 0.000 0.000 0.190 604 N C 1.797 177.297 175.510 -0.017 0.000 1.030 604 N CA 1.169 54.205 53.050 -0.023 0.000 0.849 604 N CB -0.309 38.166 38.487 -0.019 0.000 1.012 604 N HN 0.177 nan 8.380 nan 0.000 0.423 605 E N 1.151 121.341 120.200 -0.016 0.000 2.058 605 E HA -0.113 4.237 4.350 0.000 0.000 0.194 605 E C 1.791 178.394 176.600 0.005 0.000 0.997 605 E CA 1.236 57.632 56.400 -0.006 0.000 0.801 605 E CB 0.054 29.748 29.700 -0.010 0.000 0.746 605 E HN 0.129 nan 8.360 nan 0.000 0.450 606 R N -0.323 120.172 120.500 -0.008 0.000 2.096 606 R HA -0.057 4.284 4.340 0.000 0.000 0.235 606 R C 2.391 178.683 176.300 -0.012 0.000 1.127 606 R CA 1.657 57.753 56.100 -0.007 0.000 0.968 606 R CB -0.989 29.286 30.300 -0.042 0.000 0.861 606 R HN 0.288 nan 8.270 nan 0.000 0.440 607 T N 2.006 116.536 114.554 -0.039 0.000 2.770 607 T HA 0.008 4.358 4.350 0.000 0.000 0.263 607 T C 2.044 176.729 174.700 -0.026 0.000 1.039 607 T CA 0.768 62.829 62.100 -0.066 0.000 1.142 607 T CB -0.117 68.707 68.868 -0.074 0.000 0.868 607 T HN 0.114 nan 8.240 nan 0.000 0.435 608 L N 1.058 122.296 121.223 0.024 0.000 2.042 608 L HA -0.139 4.202 4.340 0.000 0.000 0.210 608 L C 2.417 179.335 176.870 0.079 0.000 1.076 608 L CA 1.293 56.173 54.840 0.067 0.000 0.749 608 L CB -0.673 41.407 42.059 0.035 0.000 0.893 608 L HN 0.217 nan 8.230 nan 0.000 0.432 609 D N -0.361 120.095 120.400 0.094 0.000 2.178 609 D HA -0.186 4.454 4.640 0.000 0.000 0.202 609 D C 1.895 178.274 176.300 0.133 0.000 0.974 609 D CA 0.931 55.034 54.000 0.171 0.000 0.841 609 D CB -0.112 40.820 40.800 0.220 0.000 0.953 609 D HN 0.181 nan 8.370 nan 0.000 0.478 610 F N 2.172 122.051 119.950 -0.119 0.000 2.069 610 F HA -0.243 4.284 4.527 0.000 0.000 0.298 610 F C 2.382 178.040 175.800 -0.237 0.000 1.113 610 F CA 1.633 59.498 58.000 -0.225 0.000 1.214 610 F CB -0.509 38.313 39.000 -0.297 0.000 0.978 610 F HN 0.035 nan 8.300 nan 0.000 0.474 611 H N -0.419 118.543 119.070 -0.180 0.000 2.290 611 H HA -0.172 4.384 4.556 0.000 0.000 0.298 611 H C 2.078 177.226 175.328 -0.299 0.000 1.087 611 H CA 1.795 57.685 56.048 -0.263 0.000 1.291 611 H CB -0.960 28.703 29.762 -0.165 0.000 1.369 611 H HN 0.295 nan 8.280 nan 0.000 0.492 612 D N 0.173 120.536 120.400 -0.062 0.000 2.133 612 D HA -0.151 4.489 4.640 0.000 0.000 0.195 612 D C 2.455 178.593 176.300 -0.270 0.000 0.997 612 D CA 1.622 55.562 54.000 -0.099 0.000 0.840 612 D CB -0.169 40.672 40.800 0.070 0.000 0.947 612 D HN 0.224 nan 8.370 nan 0.000 0.452 613 S N -0.623 114.750 115.700 -0.545 0.000 2.368 613 S HA -0.141 4.329 4.470 0.000 0.000 0.224 613 S C 1.842 176.059 174.600 -0.638 0.000 1.029 613 S CA 1.201 58.794 58.200 -1.012 0.000 0.988 613 S CB -0.323 62.022 63.200 -1.425 0.000 0.838 613 S HN 0.228 nan 8.310 nan 0.000 0.462 614 N N 1.228 119.529 118.700 -0.665 0.000 2.069 614 N HA -0.086 4.654 4.740 0.000 0.000 0.191 614 N C 1.841 176.931 175.510 -0.700 0.000 1.031 614 N CA 1.519 54.123 53.050 -0.743 0.000 0.852 614 N CB -1.027 36.839 38.487 -1.035 0.000 1.018 614 N HN 0.288 nan 8.380 nan 0.000 0.423 615 V N 1.482 121.008 119.914 -0.647 0.000 2.255 615 V HA -0.240 3.880 4.120 0.000 0.000 0.247 615 V C 2.589 178.539 176.094 -0.240 0.000 1.051 615 V CA 1.835 63.869 62.300 -0.443 0.000 1.018 615 V CB -0.472 31.159 31.823 -0.321 0.000 0.641 615 V HN 0.305 nan 8.190 nan 0.000 0.445 616 R N 0.450 120.827 120.500 -0.205 0.000 2.117 616 R HA -0.202 4.138 4.340 0.000 0.000 0.243 616 R C 2.059 178.394 176.300 0.057 0.000 1.143 616 R CA 2.134 58.228 56.100 -0.011 0.000 0.968 616 R CB -0.363 29.958 30.300 0.034 0.000 0.863 616 R HN 0.546 nan 8.270 nan 0.000 0.444 617 N N 0.411 119.058 118.700 -0.090 0.000 2.244 617 N HA -0.153 4.587 4.740 0.000 0.000 0.183 617 N C 1.544 177.044 175.510 -0.017 0.000 1.016 617 N CA 0.983 53.998 53.050 -0.057 0.000 0.866 617 N CB -0.257 38.146 38.487 -0.141 0.000 0.980 617 N HN 0.203 nan 8.380 nan 0.000 0.430 618 L N 0.148 121.335 121.223 -0.059 0.000 2.027 618 L HA -0.111 4.229 4.340 0.000 0.000 0.206 618 L C 2.149 179.080 176.870 0.101 0.000 1.074 618 L CA 1.439 56.267 54.840 -0.020 0.000 0.745 618 L CB -1.019 40.976 42.059 -0.107 0.000 0.898 618 L HN 0.099 nan 8.230 nan 0.000 0.433 619 Y N 1.150 121.484 120.300 0.056 0.000 2.040 619 Y HA -0.320 4.230 4.550 0.000 0.000 0.275 619 Y C 2.368 178.383 175.900 0.192 0.000 1.171 619 Y CA 2.476 60.690 58.100 0.191 0.000 1.123 619 Y CB -0.373 38.248 38.460 0.269 0.000 0.963 619 Y HN 0.399 nan 8.280 nan 0.000 0.493 620 E N -0.161 120.150 120.200 0.185 0.000 2.472 620 E HA -0.168 4.182 4.350 0.000 0.000 0.200 620 E C 1.974 178.565 176.600 -0.015 0.000 1.046 620 E CA 0.624 57.057 56.400 0.054 0.000 0.871 620 E CB -0.080 29.699 29.700 0.133 0.000 0.806 620 E HN 0.468 nan 8.360 nan 0.000 0.533 621 K N 0.856 121.253 120.400 -0.007 0.000 2.186 621 K HA -0.037 4.283 4.320 0.000 0.000 0.202 621 K C 1.897 178.455 176.600 -0.071 0.000 1.052 621 K CA 0.430 56.706 56.287 -0.018 0.000 0.965 621 K CB 0.375 32.882 32.500 0.012 0.000 0.746 621 K HN -0.034 nan 8.250 nan 0.000 0.457 622 V N 1.705 121.550 119.914 -0.115 0.000 2.302 622 V HA -0.169 3.951 4.120 0.000 0.000 0.243 622 V C 2.364 178.154 176.094 -0.506 0.000 1.036 622 V CA 1.668 63.807 62.300 -0.269 0.000 1.020 622 V CB -0.346 31.348 31.823 -0.216 0.000 0.657 622 V HN 0.368 nan 8.190 nan 0.000 0.453 623 K N 0.890 120.984 120.400 -0.510 0.000 2.127 623 K HA -0.256 4.064 4.320 0.000 0.000 0.208 623 K C 2.155 178.593 176.600 -0.269 0.000 1.047 623 K CA 2.152 58.176 56.287 -0.438 0.000 0.927 623 K CB -0.282 32.119 32.500 -0.166 0.000 0.716 623 K HN 0.605 nan 8.250 nan 0.000 0.450 624 S N -0.430 115.164 115.700 -0.176 0.000 2.522 624 S HA -0.066 4.404 4.470 0.000 0.000 0.227 624 S C 1.757 176.300 174.600 -0.096 0.000 0.986 624 S CA 0.414 58.555 58.200 -0.098 0.000 0.929 624 S CB 0.080 63.250 63.200 -0.048 0.000 0.769 624 S HN 0.407 nan 8.310 nan 0.000 0.529 625 Q N 0.718 120.419 119.800 -0.165 0.000 2.036 625 Q HA 0.148 4.488 4.340 0.000 0.000 0.195 625 Q C 2.173 178.105 176.000 -0.113 0.000 0.971 625 Q CA 1.244 56.981 55.803 -0.111 0.000 0.826 625 Q CB -0.295 28.329 28.738 -0.191 0.000 0.896 625 Q HN 0.520 nan 8.270 nan 0.000 0.449 626 L N 0.378 121.375 121.223 -0.377 0.000 1.932 626 L HA -0.236 4.104 4.340 0.000 0.000 0.217 626 L C 1.232 178.030 176.870 -0.120 0.000 1.077 626 L CA 1.524 56.157 54.840 -0.345 0.000 0.765 626 L CB -0.630 41.039 42.059 -0.651 0.000 0.888 626 L HN 0.280 nan 8.230 nan 0.000 0.433 627 K N -2.096 118.205 120.400 -0.165 0.000 7.391 627 K HA -0.240 4.081 4.320 0.000 0.000 0.269 627 K C 1.258 177.820 176.600 -0.064 0.000 1.207 627 K CA 1.352 57.596 56.287 -0.072 0.000 1.026 627 K CB -1.296 31.195 32.500 -0.014 0.000 0.623 627 K HN 0.196 nan 8.250 nan 0.000 0.718 628 N N 1.340 120.030 118.700 -0.016 0.000 2.290 628 N HA -0.012 4.728 4.740 0.000 0.000 0.179 628 N C 0.981 176.499 175.510 0.013 0.000 1.016 628 N CA 1.162 54.232 53.050 0.034 0.000 0.871 628 N CB -0.371 38.157 38.487 0.069 0.000 0.987 628 N HN 0.367 nan 8.380 nan 0.000 0.431 629 N N 0.934 119.614 118.700 -0.033 0.000 2.651 629 N HA 0.015 4.755 4.740 0.000 0.000 0.193 629 N C 0.291 175.654 175.510 -0.244 0.000 1.149 629 N CA 0.099 53.108 53.050 -0.067 0.000 0.933 629 N CB 0.180 38.615 38.487 -0.086 0.000 0.974 629 N HN 0.188 nan 8.380 nan 0.000 0.448 630 A N 0.913 123.390 122.820 -0.572 0.000 2.586 630 A HA 0.447 4.767 4.320 0.000 0.000 0.291 630 A C -1.515 175.639 177.584 -0.716 0.000 1.062 630 A CA -1.021 50.529 52.037 -0.812 0.000 0.666 630 A CB 1.244 19.857 19.000 -0.646 0.000 1.281 630 A HN 0.175 nan 8.150 nan 0.000 0.421 631 K N 0.841 120.910 120.400 -0.552 0.000 2.316 631 K HA 0.671 4.991 4.320 0.000 0.000 0.251 631 K C -0.915 175.632 176.600 -0.088 0.000 0.934 631 K CA -0.565 55.589 56.287 -0.221 0.000 0.802 631 K CB 2.193 34.646 32.500 -0.078 0.000 1.171 631 K HN 0.581 nan 8.250 nan 0.000 0.426 632 E N 3.000 123.159 120.200 -0.067 0.000 2.265 632 E HA 0.053 4.403 4.350 0.000 0.000 0.272 632 E C 0.049 176.571 176.600 -0.130 0.000 1.067 632 E CA -0.003 56.293 56.400 -0.174 0.000 0.900 632 E CB 0.547 30.161 29.700 -0.144 0.000 1.017 632 E HN 0.485 nan 8.360 nan 0.000 0.431 633 I N 1.367 121.847 120.570 -0.150 0.000 5.672 633 I HA 0.284 4.454 4.170 0.000 0.000 0.229 633 I C 1.173 177.238 176.117 -0.088 0.000 0.911 633 I CA -0.113 61.138 61.300 -0.082 0.000 1.682 633 I CB 0.023 37.992 38.000 -0.050 0.000 1.427 633 I HN 0.475 nan 8.210 nan 0.000 0.459 634 G N -1.088 107.672 108.800 -0.067 0.000 2.766 634 G HA2 0.252 4.212 3.960 0.000 0.000 0.288 634 G HA3 0.252 4.212 3.960 0.000 0.000 0.288 634 G C -0.711 174.182 174.900 -0.011 0.000 1.408 634 G CA -0.432 44.640 45.100 -0.047 0.000 0.852 634 G HN 0.363 nan 8.290 nan 0.000 0.487 635 N N -0.559 118.161 118.700 0.033 0.000 2.701 635 N HA -0.230 4.510 4.740 0.000 0.000 0.250 635 N C 1.364 176.941 175.510 0.112 0.000 1.046 635 N CA 1.986 55.091 53.050 0.090 0.000 0.733 635 N CB -0.876 37.678 38.487 0.113 0.000 0.973 635 N HN 2.094 nan 8.380 nan 0.000 0.541 636 G N -1.307 107.519 108.800 0.044 0.000 2.305 636 G HA2 -0.340 3.620 3.960 0.000 0.000 0.287 636 G HA3 -0.340 3.620 3.960 0.000 0.000 0.287 636 G C 0.278 175.273 174.900 0.158 0.000 1.036 636 G CA 0.496 45.651 45.100 0.092 0.000 0.887 636 G HN 0.578 nan 8.290 nan 0.000 0.505 637 C N -0.677 118.608 119.300 -0.024 0.000 2.435 637 C HA 0.835 5.295 4.460 0.000 0.000 0.333 637 C C 0.218 175.050 174.990 -0.264 0.000 1.202 637 C CA -0.972 58.044 59.018 -0.003 0.000 1.830 637 C CB 0.787 28.562 27.740 0.058 0.000 2.326 637 C HN 0.345 nan 8.230 nan 0.000 0.507 638 F N 1.136 121.076 119.950 -0.016 0.000 2.492 638 F HA 0.489 5.016 4.527 0.000 0.000 0.327 638 F C 0.338 176.013 175.800 -0.208 0.000 1.079 638 F CA -0.539 57.355 58.000 -0.178 0.000 0.967 638 F CB 1.039 39.829 39.000 -0.350 0.000 1.169 638 F HN 0.526 nan 8.300 nan 0.000 0.472 639 E N 2.773 122.942 120.200 -0.052 0.000 2.114 639 E HA 0.343 4.693 4.350 0.000 0.000 0.266 639 E C -1.215 175.331 176.600 -0.090 0.000 0.896 639 E CA -0.587 55.803 56.400 -0.017 0.000 0.750 639 E CB 0.767 30.491 29.700 0.039 0.000 1.121 639 E HN 0.432 nan 8.360 nan 0.000 0.413 640 F N 2.891 122.881 119.950 0.068 0.000 2.563 640 F HA 0.014 4.541 4.527 0.000 0.000 0.363 640 F C 0.986 176.911 175.800 0.209 0.000 1.123 640 F CA 0.506 58.564 58.000 0.097 0.000 1.307 640 F CB 0.521 39.648 39.000 0.211 0.000 1.115 640 F HN 0.670 nan 8.300 nan 0.000 0.592 641 Y N 0.045 120.558 120.300 0.356 0.000 2.353 641 Y HA -0.076 4.474 4.550 0.000 0.000 0.294 641 Y C 1.841 177.910 175.900 0.281 0.000 1.135 641 Y CA 0.285 58.518 58.100 0.223 0.000 1.176 641 Y CB 0.013 38.546 38.460 0.121 0.000 1.124 641 Y HN 0.619 nan 8.280 nan 0.000 0.537 642 H N -0.446 118.839 119.070 0.359 0.000 2.708 642 H HA 0.185 4.741 4.556 0.000 0.000 0.309 642 H C -0.448 174.951 175.328 0.118 0.000 1.084 642 H CA -0.753 55.414 56.048 0.197 0.000 1.165 642 H CB -0.244 29.612 29.762 0.157 0.000 1.388 642 H HN -0.219 nan 8.280 nan 0.000 0.553 643 K N 1.530 122.088 120.400 0.263 0.000 4.292 643 K HA -0.217 4.103 4.320 0.000 0.000 0.406 643 K C 0.263 176.725 176.600 -0.230 0.000 0.806 643 K CA 0.852 57.164 56.287 0.042 0.000 0.847 643 K CB -1.476 31.055 32.500 0.052 0.000 1.958 643 K HN 0.696 nan 8.250 nan 0.000 0.291 644 C N 1.744 120.774 119.300 -0.450 0.000 2.454 644 C HA 0.655 5.115 4.460 0.000 0.000 0.336 644 C C 0.572 175.388 174.990 -0.290 0.000 1.189 644 C CA -1.106 57.624 59.018 -0.480 0.000 1.877 644 C CB 1.327 28.692 27.740 -0.626 0.000 2.348 644 C HN 0.805 nan 8.230 nan 0.000 0.508 645 D N 1.392 121.678 120.400 -0.190 0.000 2.478 645 D HA 0.190 4.830 4.640 0.000 0.000 0.269 645 D C 0.376 176.648 176.300 -0.048 0.000 1.232 645 D CA -0.271 53.672 54.000 -0.096 0.000 1.059 645 D CB 0.093 40.848 40.800 -0.075 0.000 1.104 645 D HN 0.576 nan 8.370 nan 0.000 0.566 646 D N -0.775 119.625 120.400 -0.000 0.000 2.178 646 D HA -0.055 4.585 4.640 0.000 0.000 0.201 646 D C 1.838 178.129 176.300 -0.014 0.000 0.980 646 D CA 1.924 55.941 54.000 0.029 0.000 0.842 646 D CB -0.442 40.383 40.800 0.041 0.000 0.948 646 D HN 0.517 nan 8.370 nan 0.000 0.472 647 A N -0.308 122.494 122.820 -0.030 0.000 2.015 647 A HA -0.130 4.190 4.320 0.000 0.000 0.219 647 A C 2.324 179.886 177.584 -0.036 0.000 1.163 647 A CA 1.090 53.105 52.037 -0.037 0.000 0.646 647 A CB -0.786 18.189 19.000 -0.043 0.000 0.806 647 A HN 0.435 nan 8.150 nan 0.000 0.448 648 C N -1.078 118.197 119.300 -0.042 0.000 2.519 648 C HA 0.070 4.530 4.460 0.000 0.000 0.281 648 C C 2.659 177.670 174.990 0.035 0.000 1.331 648 C CA 1.089 60.099 59.018 -0.013 0.000 1.725 648 C CB -0.864 26.831 27.740 -0.075 0.000 2.079 648 C HN 0.573 nan 8.230 nan 0.000 0.496 649 M N 0.920 120.522 119.600 0.004 0.000 2.195 649 M HA -0.117 4.363 4.480 0.000 0.000 0.260 649 M C 1.809 178.078 176.300 -0.052 0.000 1.066 649 M CA 1.594 56.908 55.300 0.024 0.000 1.089 649 M CB -1.585 31.053 32.600 0.063 0.000 1.377 649 M HN 0.462 nan 8.290 nan 0.000 0.411 650 E N 0.527 120.693 120.200 -0.057 0.000 2.478 650 E HA -0.061 4.289 4.350 0.000 0.000 0.198 650 E C 1.732 178.305 176.600 -0.045 0.000 1.046 650 E CA 1.095 57.448 56.400 -0.078 0.000 0.870 650 E CB -0.060 29.603 29.700 -0.061 0.000 0.818 650 E HN 0.509 nan 8.360 nan 0.000 0.527 651 S N -1.926 113.779 115.700 0.008 0.000 2.503 651 S HA 0.058 4.528 4.470 0.000 0.000 0.217 651 S C 1.740 176.385 174.600 0.075 0.000 0.999 651 S CA 0.366 58.599 58.200 0.056 0.000 0.914 651 S CB 0.186 63.449 63.200 0.104 0.000 0.782 651 S HN 0.083 nan 8.310 nan 0.000 0.520 652 V N 3.130 123.053 119.914 0.015 0.000 2.300 652 V HA 0.012 4.133 4.120 0.000 0.000 0.241 652 V C 2.071 178.047 176.094 -0.197 0.000 1.034 652 V CA 1.506 63.752 62.300 -0.091 0.000 1.021 652 V CB -0.718 31.049 31.823 -0.093 0.000 0.662 652 V HN 0.608 nan 8.190 nan 0.000 0.458 653 R N 1.414 121.671 120.500 -0.405 0.000 4.160 653 R HA 0.114 4.454 4.340 0.000 0.000 0.216 653 R C 0.832 177.020 176.300 -0.187 0.000 2.009 653 R CA 0.597 56.287 56.100 -0.683 0.000 1.664 653 R CB -0.594 29.024 30.300 -1.137 0.000 1.216 653 R HN 0.450 nan 8.270 nan 0.000 0.648 654 N N -0.681 117.977 118.700 -0.070 0.000 2.011 654 N HA 0.007 4.747 4.740 0.000 0.000 0.254 654 N C 0.819 176.346 175.510 0.027 0.000 1.205 654 N CA 0.999 54.048 53.050 -0.001 0.000 0.783 654 N CB 1.190 39.669 38.487 -0.012 0.000 1.472 654 N HN 0.409 nan 8.380 nan 0.000 0.524 655 G N 0.449 109.266 108.800 0.027 0.000 2.179 655 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 655 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 655 G C 0.953 175.887 174.900 0.058 0.000 0.990 655 G CA 1.315 46.439 45.100 0.041 0.000 0.646 655 G HN 0.501 nan 8.290 nan 0.000 0.517 656 T N -2.496 112.094 114.554 0.061 0.000 2.623 656 T HA 0.103 4.453 4.350 0.000 0.000 0.254 656 T C 1.638 176.408 174.700 0.115 0.000 1.075 656 T CA 1.680 63.814 62.100 0.057 0.000 1.177 656 T CB -0.373 68.509 68.868 0.024 0.000 0.869 656 T HN 1.352 nan 8.240 nan 0.000 0.403 657 Y N 2.620 122.900 120.300 -0.033 0.000 2.657 657 Y HA -0.449 4.101 4.550 0.000 0.000 0.483 657 Y C -0.028 175.835 175.900 -0.061 0.000 1.002 657 Y CA 2.310 60.397 58.100 -0.022 0.000 3.149 657 Y CB -1.631 36.838 38.460 0.015 0.000 0.997 657 Y HN 0.700 nan 8.280 nan 0.000 0.589 658 D N -1.614 118.757 120.400 -0.048 0.000 6.041 658 D HA -0.154 4.486 4.640 0.000 0.000 0.239 658 D C -1.127 174.986 176.300 -0.311 0.000 1.667 658 D CA 1.621 55.536 54.000 -0.142 0.000 1.478 658 D CB -1.163 39.544 40.800 -0.155 0.000 0.683 658 D HN 0.595 nan 8.370 nan 0.000 0.375 659 Y N -0.056 120.148 120.300 -0.160 0.000 2.349 659 Y HA 0.101 4.651 4.550 0.000 0.000 0.294 659 Y C -2.323 173.570 175.900 -0.012 0.000 1.063 659 Y CA -1.621 56.393 58.100 -0.144 0.000 1.685 659 Y CB 0.507 38.775 38.460 -0.321 0.000 1.184 659 Y HN 0.225 nan 8.280 nan 0.000 0.442 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.156 63.100 0.093 0.000 0.800 660 P CB 0.000 31.741 31.700 0.068 0.000 0.726