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 1rv0_1_K DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIKNL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KARSQLRNNA 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 -0.001 0.000 0.244 501 G C 0.000 174.855 174.900 -0.074 0.000 0.946 501 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 502 L N 0.207 121.354 121.223 -0.127 0.000 2.201 502 L HA 0.294 4.633 4.340 -0.001 0.000 0.212 502 L C 1.824 178.360 176.870 -0.557 0.000 1.105 502 L CA 1.651 56.274 54.840 -0.362 0.000 0.775 502 L CB -0.510 41.242 42.059 -0.511 0.000 0.913 502 L HN 0.548 nan 8.230 nan 0.000 0.440 503 F N -1.504 118.427 119.950 -0.033 0.000 2.653 503 F HA 0.370 4.897 4.527 -0.001 0.000 0.304 503 F C 1.875 177.670 175.800 -0.009 0.000 1.092 503 F CA 0.405 58.392 58.000 -0.022 0.000 1.279 503 F CB -0.112 38.866 39.000 -0.036 0.000 1.044 503 F HN 0.080 nan 8.300 nan 0.000 0.564 504 G N 0.503 109.342 108.800 0.066 0.000 2.257 504 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.267 504 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.267 504 G C 1.311 176.161 174.900 -0.085 0.000 0.984 504 G CA 0.588 45.721 45.100 0.054 0.000 0.626 504 G HN 0.559 nan 8.290 nan 0.000 0.540 505 A N 0.570 123.269 122.820 -0.202 0.000 1.861 505 A HA 0.560 4.880 4.320 -0.001 0.000 0.214 505 A C 1.367 178.616 177.584 -0.559 0.000 1.322 505 A CA 0.991 52.620 52.037 -0.681 0.000 0.601 505 A CB -0.423 18.319 19.000 -0.430 0.000 0.966 505 A HN 0.900 nan 8.150 nan 0.000 0.471 506 I N -0.186 120.183 120.570 -0.334 0.000 2.826 506 I HA 0.114 4.283 4.170 -0.001 0.000 0.295 506 I C 1.400 177.395 176.117 -0.204 0.000 1.213 506 I CA 0.761 61.906 61.300 -0.260 0.000 1.436 506 I CB 0.183 38.080 38.000 -0.172 0.000 1.348 506 I HN 0.745 nan 8.210 nan 0.000 0.570 507 A N 4.148 126.853 122.820 -0.191 0.000 2.790 507 A HA -0.196 4.124 4.320 -0.001 0.000 0.277 507 A C 1.023 178.529 177.584 -0.130 0.000 1.435 507 A CA 1.276 53.233 52.037 -0.134 0.000 0.877 507 A CB -2.140 16.804 19.000 -0.094 0.000 1.007 507 A HN 1.071 nan 8.150 nan 0.000 0.613 508 G N -1.155 107.526 108.800 -0.198 0.000 3.110 508 G HA2 0.474 4.434 3.960 -0.001 0.000 0.207 508 G HA3 0.474 4.434 3.960 -0.001 0.000 0.207 508 G C 0.640 175.463 174.900 -0.128 0.000 1.841 508 G CA 0.237 45.245 45.100 -0.153 0.000 0.751 508 G HN 1.137 nan 8.290 nan 0.000 0.771 509 F N 0.174 120.054 119.950 -0.116 0.000 2.802 509 F HA 0.490 5.017 4.527 -0.001 0.000 0.300 509 F C 0.747 176.465 175.800 -0.137 0.000 1.168 509 F CA -0.214 57.705 58.000 -0.135 0.000 1.433 509 F CB -0.123 38.765 39.000 -0.186 0.000 1.115 509 F HN -0.056 nan 8.300 nan 0.000 0.582 510 I N 0.839 121.149 120.570 -0.434 0.000 3.061 510 I HA 0.121 4.291 4.170 -0.001 0.000 0.341 510 I C 0.810 176.794 176.117 -0.222 0.000 1.457 510 I CA -0.236 60.873 61.300 -0.318 0.000 0.921 510 I CB -0.146 37.546 38.000 -0.513 0.000 1.845 510 I HN 0.104 nan 8.210 nan 0.000 0.535 511 E N 1.922 122.047 120.200 -0.126 0.000 2.629 511 E HA -0.278 4.072 4.350 -0.001 0.000 0.258 511 E C 1.132 177.679 176.600 -0.089 0.000 1.151 511 E CA 1.867 58.218 56.400 -0.083 0.000 1.248 511 E CB -0.140 29.545 29.700 -0.026 0.000 1.073 511 E HN 0.725 nan 8.360 nan 0.000 0.437 512 G N -1.221 107.520 108.800 -0.098 0.000 2.727 512 G HA2 0.559 4.519 3.960 -0.001 0.000 0.289 512 G HA3 0.559 4.519 3.960 -0.001 0.000 0.289 512 G C -0.614 174.177 174.900 -0.181 0.000 1.418 512 G CA -0.338 44.706 45.100 -0.093 0.000 0.818 512 G HN 0.248 nan 8.290 nan 0.000 0.486 513 G N -1.735 106.986 108.800 -0.132 0.000 2.531 513 G HA2 0.525 4.485 3.960 -0.001 0.000 0.313 513 G HA3 0.525 4.485 3.960 -0.001 0.000 0.313 513 G C -1.248 173.655 174.900 0.005 0.000 1.238 513 G CA -0.614 44.372 45.100 -0.190 0.000 0.994 513 G HN 0.388 nan 8.290 nan 0.000 0.493 514 W N 1.204 122.509 121.300 0.009 0.000 2.338 514 W HA 0.328 4.988 4.660 -0.001 0.000 0.315 514 W C 1.254 177.682 176.519 -0.151 0.000 1.005 514 W CA -0.979 56.339 57.345 -0.045 0.000 1.380 514 W CB 0.459 29.901 29.460 -0.031 0.000 1.235 514 W HN 0.719 nan 8.180 nan 0.000 0.409 515 T N -1.385 113.220 114.554 0.086 0.000 2.929 515 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 515 T C 1.948 176.563 174.700 -0.141 0.000 1.085 515 T CA 1.629 63.724 62.100 -0.008 0.000 1.125 515 T CB 0.011 68.884 68.868 0.009 0.000 0.874 515 T HN 0.377 nan 8.240 nan 0.000 0.494 516 G N 1.538 110.121 108.800 -0.361 0.000 2.421 516 G HA2 0.037 3.996 3.960 -0.001 0.000 0.216 516 G HA3 0.037 3.996 3.960 -0.001 0.000 0.216 516 G C 0.567 174.974 174.900 -0.821 0.000 1.171 516 G CA 0.339 44.929 45.100 -0.851 0.000 0.775 516 G HN 0.574 nan 8.290 nan 0.000 0.543 517 L N 1.805 122.621 121.223 -0.678 0.000 2.499 517 L HA 0.237 4.577 4.340 -0.001 0.000 0.273 517 L C 0.720 177.549 176.870 -0.069 0.000 1.195 517 L CA 0.017 54.768 54.840 -0.148 0.000 0.882 517 L CB 0.670 42.859 42.059 0.216 0.000 1.133 517 L HN 0.377 nan 8.230 nan 0.000 0.483 518 I N 1.542 122.093 120.570 -0.031 0.000 4.050 518 I HA 0.283 4.453 4.170 -0.001 0.000 0.328 518 I C -0.247 175.849 176.117 -0.035 0.000 1.439 518 I CA 0.044 61.325 61.300 -0.032 0.000 1.099 518 I CB -0.108 37.868 38.000 -0.040 0.000 1.469 518 I HN 0.636 nan 8.210 nan 0.000 0.572 519 D N 0.758 121.144 120.400 -0.024 0.000 2.599 519 D HA 0.529 5.168 4.640 -0.001 0.000 0.249 519 D C 0.608 176.855 176.300 -0.089 0.000 1.313 519 D CA 0.026 53.996 54.000 -0.050 0.000 0.815 519 D CB 1.335 42.128 40.800 -0.013 0.000 1.077 519 D HN 0.420 nan 8.370 nan 0.000 0.492 520 G N -0.532 108.197 108.800 -0.119 0.000 2.338 520 G HA2 0.167 4.127 3.960 -0.001 0.000 0.295 520 G HA3 0.167 4.127 3.960 -0.001 0.000 0.295 520 G C -0.917 173.895 174.900 -0.147 0.000 1.461 520 G CA -0.798 44.181 45.100 -0.200 0.000 0.817 520 G HN -0.065 nan 8.290 nan 0.000 0.556 521 W N -0.257 120.833 121.300 -0.349 0.000 2.576 521 W HA 0.279 4.939 4.660 -0.001 0.000 0.275 521 W C 0.282 176.638 176.519 -0.272 0.000 1.241 521 W CA 0.334 57.410 57.345 -0.449 0.000 1.328 521 W CB -0.213 28.758 29.460 -0.816 0.000 1.092 521 W HN 0.401 nan 8.180 nan 0.000 0.586 522 Y N -0.261 120.116 120.300 0.129 0.000 2.364 522 Y HA 0.664 5.214 4.550 -0.001 0.000 0.340 522 Y C 0.755 176.638 175.900 -0.028 0.000 0.975 522 Y CA -0.814 57.282 58.100 -0.006 0.000 1.089 522 Y CB 1.601 40.036 38.460 -0.042 0.000 1.192 522 Y HN -0.212 nan 8.280 nan 0.000 0.454 523 G N 1.260 110.127 108.800 0.113 0.000 2.706 523 G HA2 0.600 4.560 3.960 -0.001 0.000 0.307 523 G HA3 0.600 4.560 3.960 -0.001 0.000 0.307 523 G C -2.311 172.667 174.900 0.130 0.000 1.307 523 G CA -0.840 44.315 45.100 0.092 0.000 0.790 523 G HN 0.434 nan 8.290 nan 0.000 0.503 524 Y N -1.168 119.436 120.300 0.507 0.000 2.536 524 Y HA 0.579 5.129 4.550 -0.001 0.000 0.347 524 Y C 1.020 177.114 175.900 0.322 0.000 1.000 524 Y CA -0.901 57.497 58.100 0.496 0.000 1.051 524 Y CB 2.203 40.825 38.460 0.270 0.000 1.259 524 Y HN 0.655 nan 8.280 nan 0.000 0.468 525 H N 1.121 120.323 119.070 0.220 0.000 2.348 525 H HA 0.024 4.579 4.556 -0.001 0.000 0.313 525 H C -0.084 175.269 175.328 0.040 0.000 1.051 525 H CA 1.884 57.753 56.048 -0.298 0.000 1.420 525 H CB 0.173 29.541 29.762 -0.658 0.000 1.484 525 H HN 0.873 nan 8.280 nan 0.000 0.609 526 H N 1.190 120.424 119.070 0.272 0.000 3.946 526 H HA -0.189 4.367 4.556 -0.001 0.000 0.278 526 H C -1.137 174.299 175.328 0.179 0.000 0.686 526 H CA 0.988 57.154 56.048 0.196 0.000 0.799 526 H CB -1.449 28.368 29.762 0.091 0.000 1.299 526 H HN 0.632 nan 8.280 nan 0.000 0.310 527 Q N 4.327 124.022 119.800 -0.174 0.000 2.771 527 Q HA 0.265 4.604 4.340 -0.001 0.000 0.247 527 Q C -0.750 175.149 176.000 -0.168 0.000 0.986 527 Q CA -0.691 54.960 55.803 -0.254 0.000 0.713 527 Q CB 0.582 29.254 28.738 -0.110 0.000 1.241 527 Q HN 0.653 nan 8.270 nan 0.000 0.488 528 N N 1.003 119.560 118.700 -0.239 0.000 2.476 528 N HA 0.060 4.799 4.740 -0.001 0.000 0.275 528 N C 0.607 176.076 175.510 -0.068 0.000 1.190 528 N CA -0.011 52.987 53.050 -0.087 0.000 0.977 528 N CB 1.034 39.511 38.487 -0.018 0.000 1.200 528 N HN 0.444 nan 8.380 nan 0.000 0.515 529 E N 0.113 120.293 120.200 -0.032 0.000 2.219 529 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 529 E C 1.173 177.759 176.600 -0.023 0.000 0.998 529 E CA 1.242 57.629 56.400 -0.021 0.000 0.818 529 E CB 0.015 29.712 29.700 -0.006 0.000 0.741 529 E HN 0.649 nan 8.360 nan 0.000 0.477 530 Q N -0.324 119.463 119.800 -0.021 0.000 2.083 530 Q HA 0.023 4.363 4.340 -0.001 0.000 0.198 530 Q C 1.137 177.124 176.000 -0.022 0.000 0.969 530 Q CA 1.004 56.800 55.803 -0.012 0.000 0.838 530 Q CB 0.335 29.077 28.738 0.005 0.000 0.900 530 Q HN 0.244 nan 8.270 nan 0.000 0.436 531 G N -1.398 107.371 108.800 -0.052 0.000 2.450 531 G HA2 0.382 4.342 3.960 -0.001 0.000 0.273 531 G HA3 0.382 4.342 3.960 -0.001 0.000 0.273 531 G C -1.046 173.735 174.900 -0.198 0.000 1.221 531 G CA -0.219 44.834 45.100 -0.079 0.000 0.900 531 G HN 0.084 nan 8.290 nan 0.000 0.483 532 S N -2.075 113.507 115.700 -0.196 0.000 3.605 532 S HA 0.964 5.433 4.470 -0.001 0.000 0.301 532 S C 0.263 174.728 174.600 -0.226 0.000 1.083 532 S CA 0.659 58.659 58.200 -0.334 0.000 1.109 532 S CB 1.159 64.241 63.200 -0.196 0.000 1.364 532 S HN 2.583 nan 8.310 nan 0.000 0.758 533 G N -0.281 108.260 108.800 -0.432 0.000 2.434 533 G HA2 0.153 4.112 3.960 -0.001 0.000 0.671 533 G HA3 0.153 4.112 3.960 -0.001 0.000 0.671 533 G C -2.229 172.279 174.900 -0.653 0.000 1.280 533 G CA -0.933 43.950 45.100 -0.362 0.000 0.975 533 G HN 0.528 nan 8.290 nan 0.000 0.510 534 Y N -0.336 119.857 120.300 -0.178 0.000 2.462 534 Y HA 0.741 5.290 4.550 -0.001 0.000 0.346 534 Y C 0.587 176.491 175.900 0.007 0.000 0.976 534 Y CA -0.053 57.966 58.100 -0.135 0.000 1.044 534 Y CB 2.576 40.954 38.460 -0.137 0.000 1.230 534 Y HN 1.287 nan 8.280 nan 0.000 0.455 535 A N 1.762 124.737 122.820 0.259 0.000 2.375 535 A HA 0.836 5.155 4.320 -0.001 0.000 0.295 535 A C -0.891 176.899 177.584 0.342 0.000 1.066 535 A CA -0.626 51.550 52.037 0.232 0.000 0.722 535 A CB 0.485 19.564 19.000 0.132 0.000 1.206 535 A HN 0.870 nan 8.150 nan 0.000 0.435 536 A N 1.752 124.708 122.820 0.228 0.000 2.371 536 A HA 0.538 4.857 4.320 -0.001 0.000 0.257 536 A C -0.152 177.553 177.584 0.202 0.000 1.089 536 A CA -0.201 51.945 52.037 0.182 0.000 0.794 536 A CB 0.241 19.290 19.000 0.081 0.000 1.029 536 A HN 0.743 nan 8.150 nan 0.000 0.488 537 D N 1.821 122.313 120.400 0.154 0.000 2.468 537 D HA 0.166 4.805 4.640 -0.001 0.000 0.218 537 D C 1.113 177.487 176.300 0.123 0.000 1.155 537 D CA -0.209 53.909 54.000 0.198 0.000 0.924 537 D CB 0.510 41.371 40.800 0.102 0.000 1.029 537 D HN 0.415 nan 8.370 nan 0.000 0.515 538 Q N 2.956 122.815 119.800 0.099 0.000 1.978 538 Q HA -0.280 4.059 4.340 -0.001 0.000 0.211 538 Q C 1.606 177.644 176.000 0.063 0.000 1.013 538 Q CA 1.564 57.396 55.803 0.049 0.000 0.869 538 Q CB -0.583 28.180 28.738 0.041 0.000 0.953 538 Q HN 0.465 nan 8.270 nan 0.000 0.415 539 K N 0.454 120.904 120.400 0.083 0.000 2.097 539 K HA -0.247 4.072 4.320 -0.001 0.000 0.223 539 K C 2.112 178.776 176.600 0.106 0.000 1.049 539 K CA 2.521 58.860 56.287 0.087 0.000 0.956 539 K CB -0.645 31.913 32.500 0.097 0.000 0.746 539 K HN 0.194 nan 8.250 nan 0.000 0.461 540 S N -0.812 114.975 115.700 0.145 0.000 2.326 540 S HA -0.102 4.367 4.470 -0.001 0.000 0.211 540 S C 1.978 176.706 174.600 0.212 0.000 1.031 540 S CA 1.545 59.886 58.200 0.235 0.000 0.985 540 S CB -0.868 62.559 63.200 0.379 0.000 0.961 540 S HN 0.517 nan 8.310 nan 0.000 0.436 541 T N 2.140 116.741 114.554 0.078 0.000 2.624 541 T HA -0.282 4.067 4.350 -0.001 0.000 0.266 541 T C 2.006 176.661 174.700 -0.075 0.000 1.050 541 T CA 2.154 64.163 62.100 -0.152 0.000 1.163 541 T CB -0.557 68.178 68.868 -0.221 0.000 0.861 541 T HN 0.283 nan 8.240 nan 0.000 0.443 542 Q N 1.232 121.015 119.800 -0.027 0.000 2.020 542 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 542 Q C 2.243 178.285 176.000 0.071 0.000 0.982 542 Q CA 1.604 57.401 55.803 -0.010 0.000 0.838 542 Q CB -0.787 27.953 28.738 0.003 0.000 0.899 542 Q HN 0.403 nan 8.270 nan 0.000 0.423 543 N N -0.358 118.413 118.700 0.118 0.000 2.036 543 N HA -0.204 4.536 4.740 -0.001 0.000 0.195 543 N C 1.497 177.172 175.510 0.275 0.000 1.037 543 N CA 1.999 55.151 53.050 0.171 0.000 0.855 543 N CB -0.437 38.152 38.487 0.171 0.000 1.033 543 N HN 0.373 nan 8.380 nan 0.000 0.423 544 A N 0.969 124.004 122.820 0.358 0.000 1.972 544 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 544 A C 2.414 180.350 177.584 0.587 0.000 1.169 544 A CA 0.872 53.264 52.037 0.590 0.000 0.635 544 A CB -0.565 18.799 19.000 0.606 0.000 0.810 544 A HN 0.395 nan 8.150 nan 0.000 0.446 545 I N -0.379 120.408 120.570 0.361 0.000 2.493 545 I HA -0.176 3.993 4.170 -0.001 0.000 0.254 545 I C 1.530 177.752 176.117 0.175 0.000 1.160 545 I CA 1.092 62.526 61.300 0.225 0.000 1.445 545 I CB -0.279 37.673 38.000 -0.080 0.000 1.086 545 I HN 0.285 nan 8.210 nan 0.000 0.433 546 D N 0.684 121.179 120.400 0.157 0.000 2.137 546 D HA -0.062 4.578 4.640 -0.001 0.000 0.202 546 D C 2.186 178.546 176.300 0.100 0.000 0.970 546 D CA 1.397 55.460 54.000 0.105 0.000 0.837 546 D CB -0.299 40.553 40.800 0.087 0.000 0.981 546 D HN 0.329 nan 8.370 nan 0.000 0.475 547 G N 1.311 110.193 108.800 0.137 0.000 2.418 547 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 547 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 547 G C 1.603 176.476 174.900 -0.045 0.000 1.158 547 G CA 0.217 45.324 45.100 0.012 0.000 0.771 547 G HN 0.140 nan 8.290 nan 0.000 0.545 548 I N 1.366 121.984 120.570 0.081 0.000 2.202 548 I HA -0.080 4.090 4.170 -0.001 0.000 0.242 548 I C 2.875 179.036 176.117 0.074 0.000 1.091 548 I CA 1.282 62.629 61.300 0.077 0.000 1.368 548 I CB -1.509 36.645 38.000 0.256 0.000 1.058 548 I HN 0.081 nan 8.210 nan 0.000 0.410 549 T N 0.887 115.503 114.554 0.103 0.000 2.833 549 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 549 T C 1.737 176.456 174.700 0.031 0.000 1.054 549 T CA 1.678 63.819 62.100 0.068 0.000 1.135 549 T CB -0.314 68.591 68.868 0.062 0.000 0.869 549 T HN 0.268 nan 8.240 nan 0.000 0.466 550 N N 1.008 119.718 118.700 0.018 0.000 2.216 550 N HA -0.030 4.710 4.740 -0.001 0.000 0.183 550 N C 1.752 177.250 175.510 -0.020 0.000 1.017 550 N CA 1.025 54.073 53.050 -0.002 0.000 0.861 550 N CB -0.100 38.382 38.487 -0.009 0.000 0.986 550 N HN 0.337 nan 8.380 nan 0.000 0.428 551 K N -0.059 120.316 120.400 -0.041 0.000 2.057 551 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 551 K C 1.551 178.135 176.600 -0.026 0.000 1.050 551 K CA 1.089 57.343 56.287 -0.056 0.000 0.935 551 K CB -0.079 32.361 32.500 -0.100 0.000 0.715 551 K HN 0.013 nan 8.250 nan 0.000 0.439 552 V N 2.311 122.220 119.914 -0.008 0.000 2.358 552 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 552 V C 1.984 178.079 176.094 0.001 0.000 1.047 552 V CA 1.785 64.087 62.300 0.004 0.000 1.035 552 V CB -0.602 31.234 31.823 0.022 0.000 0.658 552 V HN 0.420 nan 8.190 nan 0.000 0.452 553 N N 0.178 118.879 118.700 0.003 0.000 2.166 553 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 553 N C 2.088 177.597 175.510 -0.003 0.000 1.019 553 N CA 1.690 54.740 53.050 0.001 0.000 0.856 553 N CB -0.304 38.184 38.487 0.003 0.000 0.993 553 N HN 0.385 nan 8.380 nan 0.000 0.426 554 S N 0.483 116.180 115.700 -0.005 0.000 2.368 554 S HA -0.048 4.422 4.470 -0.001 0.000 0.225 554 S C 2.273 176.873 174.600 -0.000 0.000 1.030 554 S CA 0.629 58.827 58.200 -0.004 0.000 0.999 554 S CB -0.226 62.967 63.200 -0.011 0.000 0.844 554 S HN 0.076 nan 8.310 nan 0.000 0.459 555 V N 1.700 121.612 119.914 -0.003 0.000 2.287 555 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 555 V C 2.106 178.200 176.094 0.000 0.000 1.053 555 V CA 1.618 63.920 62.300 0.003 0.000 1.027 555 V CB -0.618 31.205 31.823 -0.000 0.000 0.646 555 V HN 0.355 nan 8.190 nan 0.000 0.447 556 I N -0.068 120.498 120.570 -0.007 0.000 2.226 556 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 556 I C 2.422 178.527 176.117 -0.020 0.000 1.100 556 I CA 1.536 62.826 61.300 -0.017 0.000 1.374 556 I CB -0.574 37.416 38.000 -0.017 0.000 1.057 556 I HN 0.362 nan 8.210 nan 0.000 0.413 557 E N 0.241 120.435 120.200 -0.010 0.000 2.085 557 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 557 E C 2.066 178.663 176.600 -0.004 0.000 0.994 557 E CA 0.959 57.355 56.400 -0.007 0.000 0.801 557 E CB -0.036 29.664 29.700 0.001 0.000 0.743 557 E HN 0.322 nan 8.360 nan 0.000 0.453 558 K N -0.054 120.351 120.400 0.007 0.000 2.097 558 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 558 K C 0.819 177.419 176.600 0.000 0.000 1.050 558 K CA 0.639 56.943 56.287 0.027 0.000 0.938 558 K CB -0.070 32.464 32.500 0.058 0.000 0.718 558 K HN 0.155 nan 8.250 nan 0.000 0.442 559 M N 2.431 122.006 119.600 -0.041 0.000 2.194 559 M HA 0.084 4.564 4.480 -0.001 0.000 0.347 559 M C -0.204 175.991 176.300 -0.175 0.000 1.439 559 M CA -0.265 54.950 55.300 -0.142 0.000 1.131 559 M CB -0.060 32.470 32.600 -0.117 0.000 1.733 559 M HN -0.070 nan 8.290 nan 0.000 0.467 560 N N 2.263 120.803 118.700 -0.266 0.000 2.458 560 N HA 0.124 4.864 4.740 -0.001 0.000 0.270 560 N C -0.085 175.299 175.510 -0.210 0.000 1.102 560 N CA 0.095 53.031 53.050 -0.190 0.000 0.967 560 N CB 0.736 39.119 38.487 -0.174 0.000 1.078 560 N HN 0.501 nan 8.380 nan 0.000 0.471 561 T N 1.743 116.200 114.554 -0.162 0.000 2.946 561 T HA -0.095 4.254 4.350 -0.001 0.000 0.312 561 T C 0.614 175.123 174.700 -0.320 0.000 1.066 561 T CA 0.377 62.318 62.100 -0.264 0.000 1.138 561 T CB 0.402 69.066 68.868 -0.339 0.000 1.014 561 T HN 0.372 nan 8.240 nan 0.000 0.544 562 Q N 1.941 121.537 119.800 -0.340 0.000 2.261 562 Q HA 0.436 4.776 4.340 -0.001 0.000 0.252 562 Q C -0.868 174.895 176.000 -0.395 0.000 0.915 562 Q CA -0.403 55.252 55.803 -0.248 0.000 0.915 562 Q CB 0.464 29.101 28.738 -0.168 0.000 1.204 562 Q HN 0.557 nan 8.270 nan 0.000 0.421 563 F N -0.176 119.738 119.950 -0.060 0.000 2.635 563 F HA 0.334 4.860 4.527 -0.001 0.000 0.362 563 F C 0.711 176.493 175.800 -0.030 0.000 1.182 563 F CA -0.790 57.185 58.000 -0.042 0.000 1.119 563 F CB 0.444 39.421 39.000 -0.039 0.000 1.713 563 F HN 0.304 nan 8.300 nan 0.000 0.512 564 T N 1.800 116.484 114.554 0.217 0.000 2.784 564 T HA 0.449 4.799 4.350 -0.001 0.000 0.291 564 T C -0.426 174.322 174.700 0.080 0.000 0.942 564 T CA -0.033 62.129 62.100 0.103 0.000 1.161 564 T CB -0.457 68.462 68.868 0.084 0.000 0.885 564 T HN 0.589 nan 8.240 nan 0.000 0.534 565 A N 4.067 126.920 122.820 0.054 0.000 2.410 565 A HA 0.679 4.999 4.320 -0.001 0.000 0.289 565 A C 0.014 177.623 177.584 0.041 0.000 1.200 565 A CA -0.791 51.276 52.037 0.051 0.000 0.751 565 A CB 0.705 19.735 19.000 0.051 0.000 1.161 565 A HN 0.798 nan 8.150 nan 0.000 0.459 566 V N 0.169 120.105 119.914 0.037 0.000 3.166 566 V HA 1.016 5.135 4.120 -0.001 0.000 0.317 566 V C 0.604 176.718 176.094 0.033 0.000 1.136 566 V CA -0.300 62.017 62.300 0.028 0.000 1.035 566 V CB 1.168 33.000 31.823 0.015 0.000 1.110 566 V HN 1.130 nan 8.190 nan 0.000 0.450 567 G N 0.397 109.212 108.800 0.025 0.000 2.562 567 G HA2 0.569 4.529 3.960 -0.001 0.000 0.275 567 G HA3 0.569 4.529 3.960 -0.001 0.000 0.275 567 G C -0.664 174.227 174.900 -0.015 0.000 1.196 567 G CA -0.809 44.309 45.100 0.031 0.000 0.908 567 G HN 0.855 nan 8.290 nan 0.000 0.524 568 K N -0.160 120.217 120.400 -0.038 0.000 2.328 568 K HA 0.383 4.702 4.320 -0.001 0.000 0.246 568 K C -0.610 175.748 176.600 -0.403 0.000 0.955 568 K CA -0.588 55.556 56.287 -0.239 0.000 0.817 568 K CB 2.830 35.154 32.500 -0.292 0.000 1.208 568 K HN 0.557 nan 8.250 nan 0.000 0.432 569 E N 1.352 121.231 120.200 -0.535 0.000 2.222 569 E HA 0.479 4.828 4.350 -0.001 0.000 0.272 569 E C -1.348 174.783 176.600 -0.781 0.000 0.982 569 E CA -0.665 55.485 56.400 -0.417 0.000 0.842 569 E CB 0.870 30.454 29.700 -0.193 0.000 1.144 569 E HN 0.258 nan 8.360 nan 0.000 0.397 570 F N 1.491 121.448 119.950 0.011 0.000 2.601 570 F HA 0.239 4.766 4.527 -0.001 0.000 0.309 570 F C 0.207 176.011 175.800 0.008 0.000 1.089 570 F CA -1.083 56.923 58.000 0.009 0.000 0.940 570 F CB 1.230 40.236 39.000 0.010 0.000 1.273 570 F HN 0.446 nan 8.300 nan 0.000 0.450 571 N N -0.146 118.663 118.700 0.180 0.000 2.366 571 N HA 0.152 4.892 4.740 -0.001 0.000 0.277 571 N C 0.422 175.992 175.510 0.099 0.000 1.275 571 N CA -0.414 52.698 53.050 0.103 0.000 0.964 571 N CB 0.147 38.674 38.487 0.067 0.000 1.167 571 N HN 0.560 nan 8.380 nan 0.000 0.568 572 N N -1.097 117.640 118.700 0.062 0.000 2.520 572 N HA -0.077 4.662 4.740 -0.001 0.000 0.185 572 N C 0.356 175.888 175.510 0.036 0.000 1.068 572 N CA 0.965 54.043 53.050 0.045 0.000 0.911 572 N CB -0.184 38.322 38.487 0.031 0.000 0.961 572 N HN 0.558 nan 8.380 nan 0.000 0.446 573 L N -0.342 120.906 121.223 0.042 0.000 2.872 573 L HA 0.315 4.654 4.340 -0.001 0.000 0.245 573 L C 0.020 176.909 176.870 0.032 0.000 1.211 573 L CA 0.055 54.912 54.840 0.029 0.000 1.013 573 L CB 0.055 42.130 42.059 0.026 0.000 1.326 573 L HN 0.170 nan 8.230 nan 0.000 0.525 574 E N -0.408 119.818 120.200 0.043 0.000 3.306 574 E HA 0.076 4.426 4.350 -0.001 0.000 0.197 574 E C 1.037 177.595 176.600 -0.070 0.000 0.980 574 E CA -0.194 56.221 56.400 0.026 0.000 1.259 574 E CB 0.778 30.567 29.700 0.149 0.000 1.112 574 E HN 0.081 nan 8.360 nan 0.000 0.458 575 R N 1.291 121.757 120.500 -0.056 0.000 2.148 575 R HA -0.025 4.314 4.340 -0.001 0.000 0.227 575 R C 1.790 178.005 176.300 -0.141 0.000 1.103 575 R CA 1.558 57.606 56.100 -0.088 0.000 0.983 575 R CB 0.050 30.325 30.300 -0.043 0.000 0.874 575 R HN 0.086 nan 8.270 nan 0.000 0.451 576 R N 0.051 120.479 120.500 -0.121 0.000 2.057 576 R HA -0.009 4.331 4.340 -0.001 0.000 0.229 576 R C 2.300 178.487 176.300 -0.188 0.000 1.136 576 R CA 1.905 57.932 56.100 -0.123 0.000 0.952 576 R CB -0.531 29.722 30.300 -0.078 0.000 0.848 576 R HN 0.405 nan 8.270 nan 0.000 0.430 577 I N -0.892 119.535 120.570 -0.240 0.000 2.546 577 I HA -0.124 4.046 4.170 -0.001 0.000 0.255 577 I C 2.328 178.036 176.117 -0.681 0.000 1.163 577 I CA 1.273 62.379 61.300 -0.323 0.000 1.457 577 I CB -0.339 37.539 38.000 -0.203 0.000 1.092 577 I HN 0.027 nan 8.210 nan 0.000 0.434 578 K N 1.793 121.629 120.400 -0.939 0.000 2.026 578 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 578 K C 1.898 178.223 176.600 -0.459 0.000 1.048 578 K CA 1.857 57.450 56.287 -1.157 0.000 0.929 578 K CB -0.133 31.996 32.500 -0.619 0.000 0.713 578 K HN 0.336 nan 8.250 nan 0.000 0.439 579 N N 1.229 119.758 118.700 -0.285 0.000 2.309 579 N HA -0.143 4.596 4.740 -0.001 0.000 0.182 579 N C 1.764 177.196 175.510 -0.131 0.000 1.018 579 N CA 0.639 53.596 53.050 -0.155 0.000 0.876 579 N CB -0.096 38.323 38.487 -0.113 0.000 0.972 579 N HN 0.268 nan 8.380 nan 0.000 0.434 580 L N 0.849 121.978 121.223 -0.157 0.000 2.027 580 L HA -0.171 4.169 4.340 -0.001 0.000 0.206 580 L C 1.998 178.826 176.870 -0.070 0.000 1.074 580 L CA 1.304 56.082 54.840 -0.103 0.000 0.745 580 L CB -0.309 41.693 42.059 -0.095 0.000 0.898 580 L HN 0.121 nan 8.230 nan 0.000 0.433 581 N N 0.407 119.056 118.700 -0.085 0.000 2.104 581 N HA -0.288 4.451 4.740 -0.001 0.000 0.190 581 N C 1.873 177.405 175.510 0.035 0.000 1.024 581 N CA 1.701 54.764 53.050 0.021 0.000 0.853 581 N CB -0.099 38.448 38.487 0.101 0.000 1.008 581 N HN 0.187 nan 8.380 nan 0.000 0.424 582 K N 0.589 120.987 120.400 -0.004 0.000 2.097 582 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 582 K C 1.972 178.568 176.600 -0.007 0.000 1.050 582 K CA 1.064 57.359 56.287 0.013 0.000 0.938 582 K CB -0.102 32.397 32.500 -0.003 0.000 0.718 582 K HN 0.115 nan 8.250 nan 0.000 0.442 583 K N 0.413 120.791 120.400 -0.038 0.000 2.057 583 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 583 K C 1.872 178.419 176.600 -0.089 0.000 1.049 583 K CA 1.280 57.529 56.287 -0.064 0.000 0.931 583 K CB 0.045 32.499 32.500 -0.076 0.000 0.714 583 K HN -0.014 nan 8.250 nan 0.000 0.440 584 V N 1.925 121.801 119.914 -0.064 0.000 2.261 584 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 584 V C 1.747 177.841 176.094 0.001 0.000 1.047 584 V CA 2.180 64.431 62.300 -0.082 0.000 1.015 584 V CB -0.505 31.348 31.823 0.051 0.000 0.642 584 V HN 0.407 nan 8.190 nan 0.000 0.446 585 D N 0.047 120.503 120.400 0.094 0.000 2.104 585 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 585 D C 1.921 178.289 176.300 0.114 0.000 0.994 585 D CA 1.512 55.604 54.000 0.152 0.000 0.830 585 D CB -0.397 40.478 40.800 0.126 0.000 0.959 585 D HN 0.409 nan 8.370 nan 0.000 0.452 586 D N -0.310 120.116 120.400 0.043 0.000 2.178 586 D HA -0.042 4.598 4.640 -0.001 0.000 0.202 586 D C 2.119 178.410 176.300 -0.014 0.000 0.974 586 D CA 1.099 55.114 54.000 0.025 0.000 0.841 586 D CB -0.566 40.234 40.800 0.000 0.000 0.953 586 D HN 0.255 nan 8.370 nan 0.000 0.478 587 G N -0.085 108.649 108.800 -0.109 0.000 2.433 587 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 587 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 587 G C 1.529 176.308 174.900 -0.201 0.000 1.186 587 G CA 0.221 45.178 45.100 -0.239 0.000 0.779 587 G HN 0.261 nan 8.290 nan 0.000 0.543 588 F N -0.079 119.896 119.950 0.042 0.000 2.186 588 F HA 0.044 4.571 4.527 -0.001 0.000 0.299 588 F C 2.434 178.340 175.800 0.177 0.000 1.090 588 F CA 0.344 58.397 58.000 0.087 0.000 1.307 588 F CB -0.126 38.995 39.000 0.200 0.000 1.019 588 F HN 0.131 nan 8.300 nan 0.000 0.489 589 L N 0.573 121.990 121.223 0.324 0.000 2.012 589 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 589 L C 1.780 178.775 176.870 0.208 0.000 1.073 589 L CA 1.979 56.980 54.840 0.267 0.000 0.748 589 L CB -1.006 41.157 42.059 0.173 0.000 0.891 589 L HN -0.047 nan 8.230 nan 0.000 0.431 590 D N -0.838 119.632 120.400 0.117 0.000 2.178 590 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 590 D C 2.316 178.660 176.300 0.074 0.000 0.980 590 D CA 1.477 55.522 54.000 0.076 0.000 0.842 590 D CB -0.124 40.680 40.800 0.007 0.000 0.948 590 D HN 0.308 nan 8.370 nan 0.000 0.472 591 V N -0.446 119.477 119.914 0.016 0.000 2.323 591 V HA -0.183 3.936 4.120 -0.001 0.000 0.244 591 V C 2.063 178.137 176.094 -0.034 0.000 1.041 591 V CA 1.267 63.507 62.300 -0.099 0.000 1.025 591 V CB -0.580 31.088 31.823 -0.259 0.000 0.656 591 V HN 0.280 nan 8.190 nan 0.000 0.451 592 W N 0.155 121.558 121.300 0.172 0.000 2.402 592 W HA -0.123 4.536 4.660 -0.001 0.000 0.286 592 W C 2.573 179.162 176.519 0.117 0.000 1.221 592 W CA 1.231 58.657 57.345 0.135 0.000 1.257 592 W CB -0.533 28.990 29.460 0.105 0.000 1.120 592 W HN 0.125 nan 8.180 nan 0.000 0.551 593 T N -0.716 114.034 114.554 0.325 0.000 2.867 593 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 593 T C 1.283 176.100 174.700 0.194 0.000 1.057 593 T CA 1.356 63.587 62.100 0.219 0.000 1.136 593 T CB -0.557 68.412 68.868 0.167 0.000 0.874 593 T HN 0.221 nan 8.240 nan 0.000 0.466 594 Y N 2.693 123.036 120.300 0.072 0.000 2.163 594 Y HA -0.130 4.419 4.550 -0.001 0.000 0.288 594 Y C 2.237 178.162 175.900 0.043 0.000 1.136 594 Y CA 1.249 59.368 58.100 0.031 0.000 1.147 594 Y CB -0.361 38.092 38.460 -0.012 0.000 0.987 594 Y HN 0.082 nan 8.280 nan 0.000 0.509 595 N N 0.673 119.481 118.700 0.181 0.000 2.120 595 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 595 N C 1.991 177.543 175.510 0.070 0.000 1.024 595 N CA 1.512 54.624 53.050 0.104 0.000 0.852 595 N CB -0.838 37.782 38.487 0.222 0.000 1.003 595 N HN 0.534 nan 8.380 nan 0.000 0.424 596 A N 1.705 124.610 122.820 0.141 0.000 1.858 596 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 596 A C 2.089 179.681 177.584 0.013 0.000 1.190 596 A CA 1.507 53.599 52.037 0.091 0.000 0.617 596 A CB -0.593 18.474 19.000 0.111 0.000 0.827 596 A HN 0.359 nan 8.150 nan 0.000 0.443 597 E N -0.393 119.799 120.200 -0.013 0.000 2.106 597 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 597 E C 1.989 178.523 176.600 -0.110 0.000 0.984 597 E CA 0.814 57.184 56.400 -0.050 0.000 0.806 597 E CB -0.241 29.434 29.700 -0.042 0.000 0.750 597 E HN 0.516 nan 8.360 nan 0.000 0.458 598 L N 1.081 122.178 121.223 -0.210 0.000 2.056 598 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 598 L C 2.372 179.158 176.870 -0.139 0.000 1.078 598 L CA 1.048 55.731 54.840 -0.262 0.000 0.749 598 L CB -0.339 41.398 42.059 -0.536 0.000 0.901 598 L HN 0.208 nan 8.230 nan 0.000 0.433 599 L N -0.272 120.896 121.223 -0.091 0.000 2.046 599 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 599 L C 2.451 179.299 176.870 -0.035 0.000 1.077 599 L CA 1.607 56.422 54.840 -0.042 0.000 0.747 599 L CB -0.662 41.396 42.059 -0.002 0.000 0.896 599 L HN 0.020 nan 8.230 nan 0.000 0.432 600 V N -0.559 119.336 119.914 -0.032 0.000 2.407 600 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 600 V C 2.528 178.604 176.094 -0.030 0.000 1.055 600 V CA 1.808 64.094 62.300 -0.024 0.000 1.049 600 V CB -0.507 31.306 31.823 -0.016 0.000 0.662 600 V HN 0.417 nan 8.190 nan 0.000 0.455 601 L N -1.181 120.015 121.223 -0.044 0.000 2.044 601 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 601 L C 2.375 179.223 176.870 -0.037 0.000 1.075 601 L CA 1.092 55.907 54.840 -0.042 0.000 0.747 601 L CB -0.412 41.614 42.059 -0.056 0.000 0.903 601 L HN 0.290 nan 8.230 nan 0.000 0.435 602 L N -0.517 120.680 121.223 -0.044 0.000 2.056 602 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 602 L C 2.629 179.481 176.870 -0.030 0.000 1.078 602 L CA 1.582 56.401 54.840 -0.035 0.000 0.749 602 L CB -0.858 41.179 42.059 -0.038 0.000 0.901 602 L HN 0.185 nan 8.230 nan 0.000 0.433 603 E N -0.461 119.720 120.200 -0.032 0.000 2.106 603 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 603 E C 1.990 178.571 176.600 -0.031 0.000 0.984 603 E CA 0.607 56.986 56.400 -0.036 0.000 0.806 603 E CB -0.399 29.279 29.700 -0.036 0.000 0.750 603 E HN 0.453 nan 8.360 nan 0.000 0.458 604 N N 1.309 119.996 118.700 -0.022 0.000 2.036 604 N HA -0.205 4.535 4.740 -0.001 0.000 0.195 604 N C 1.827 177.332 175.510 -0.008 0.000 1.037 604 N CA 1.417 54.459 53.050 -0.014 0.000 0.855 604 N CB -0.498 37.982 38.487 -0.011 0.000 1.033 604 N HN 0.181 nan 8.380 nan 0.000 0.423 605 E N 1.159 121.353 120.200 -0.010 0.000 2.086 605 E HA -0.160 4.189 4.350 -0.001 0.000 0.200 605 E C 1.892 178.498 176.600 0.010 0.000 1.012 605 E CA 1.384 57.782 56.400 -0.003 0.000 0.812 605 E CB 0.046 29.739 29.700 -0.011 0.000 0.743 605 E HN 0.211 nan 8.360 nan 0.000 0.453 606 R N -0.397 120.103 120.500 0.001 0.000 2.073 606 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 606 R C 2.527 178.837 176.300 0.018 0.000 1.134 606 R CA 1.768 57.874 56.100 0.011 0.000 0.952 606 R CB -1.201 29.084 30.300 -0.025 0.000 0.850 606 R HN 0.287 nan 8.270 nan 0.000 0.433 607 T N 2.432 116.971 114.554 -0.025 0.000 2.652 607 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 607 T C 2.069 176.753 174.700 -0.028 0.000 1.039 607 T CA 1.254 63.318 62.100 -0.060 0.000 1.153 607 T CB -0.268 68.563 68.868 -0.062 0.000 0.863 607 T HN 0.147 nan 8.240 nan 0.000 0.428 608 L N 0.843 122.093 121.223 0.044 0.000 2.127 608 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 608 L C 2.362 179.298 176.870 0.110 0.000 1.089 608 L CA 1.125 56.023 54.840 0.097 0.000 0.757 608 L CB -0.547 41.545 42.059 0.055 0.000 0.899 608 L HN 0.204 nan 8.230 nan 0.000 0.434 609 D N -0.651 119.824 120.400 0.125 0.000 2.277 609 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 609 D C 1.870 178.333 176.300 0.272 0.000 0.962 609 D CA 0.770 54.910 54.000 0.234 0.000 0.865 609 D CB 0.071 41.005 40.800 0.223 0.000 0.939 609 D HN 0.206 nan 8.370 nan 0.000 0.510 610 F N 2.066 121.991 119.950 -0.042 0.000 2.084 610 F HA -0.184 4.342 4.527 -0.001 0.000 0.296 610 F C 2.337 178.035 175.800 -0.170 0.000 1.111 610 F CA 1.534 59.444 58.000 -0.150 0.000 1.224 610 F CB -0.421 38.425 39.000 -0.256 0.000 0.991 610 F HN -0.005 nan 8.300 nan 0.000 0.471 611 H N -0.415 118.590 119.070 -0.108 0.000 2.352 611 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 611 H C 1.998 177.138 175.328 -0.315 0.000 1.097 611 H CA 1.734 57.638 56.048 -0.239 0.000 1.311 611 H CB -0.865 28.827 29.762 -0.117 0.000 1.377 611 H HN 0.297 nan 8.280 nan 0.000 0.504 612 D N 0.188 120.572 120.400 -0.027 0.000 2.123 612 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 612 D C 2.430 178.598 176.300 -0.219 0.000 0.992 612 D CA 1.515 55.493 54.000 -0.038 0.000 0.833 612 D CB -0.146 40.766 40.800 0.187 0.000 0.954 612 D HN 0.225 nan 8.370 nan 0.000 0.455 613 S N -0.599 114.802 115.700 -0.498 0.000 2.382 613 S HA -0.131 4.339 4.470 -0.001 0.000 0.228 613 S C 1.775 175.984 174.600 -0.652 0.000 1.027 613 S CA 1.141 58.704 58.200 -1.062 0.000 0.991 613 S CB -0.266 62.129 63.200 -1.342 0.000 0.823 613 S HN 0.220 nan 8.310 nan 0.000 0.469 614 N N 1.190 119.498 118.700 -0.653 0.000 2.106 614 N HA -0.033 4.706 4.740 -0.001 0.000 0.188 614 N C 1.825 176.916 175.510 -0.699 0.000 1.029 614 N CA 1.423 54.043 53.050 -0.718 0.000 0.848 614 N CB -0.929 36.966 38.487 -0.986 0.000 1.007 614 N HN 0.282 nan 8.380 nan 0.000 0.423 615 V N 1.577 121.065 119.914 -0.710 0.000 2.407 615 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 615 V C 2.426 178.380 176.094 -0.233 0.000 1.055 615 V CA 1.519 63.525 62.300 -0.490 0.000 1.049 615 V CB -0.399 31.179 31.823 -0.408 0.000 0.662 615 V HN 0.265 nan 8.190 nan 0.000 0.455 616 K N 0.942 121.219 120.400 -0.205 0.000 2.025 616 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 616 K C 1.855 178.470 176.600 0.025 0.000 1.049 616 K CA 1.727 58.002 56.287 -0.020 0.000 0.933 616 K CB -0.420 32.067 32.500 -0.022 0.000 0.714 616 K HN 0.424 nan 8.250 nan 0.000 0.438 617 N N 0.598 119.232 118.700 -0.110 0.000 2.223 617 N HA -0.144 4.595 4.740 -0.001 0.000 0.185 617 N C 1.572 177.074 175.510 -0.013 0.000 1.016 617 N CA 1.066 54.078 53.050 -0.064 0.000 0.863 617 N CB -0.321 38.087 38.487 -0.131 0.000 0.983 617 N HN 0.159 nan 8.380 nan 0.000 0.429 618 L N 0.396 121.587 121.223 -0.054 0.000 2.017 618 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 618 L C 2.165 179.082 176.870 0.079 0.000 1.073 618 L CA 1.519 56.347 54.840 -0.019 0.000 0.745 618 L CB -1.132 40.867 42.059 -0.099 0.000 0.894 618 L HN 0.130 nan 8.230 nan 0.000 0.432 619 Y N 0.642 120.970 120.300 0.047 0.000 2.049 619 Y HA -0.272 4.278 4.550 -0.001 0.000 0.277 619 Y C 2.480 178.476 175.900 0.159 0.000 1.143 619 Y CA 2.236 60.446 58.100 0.184 0.000 1.115 619 Y CB -0.206 38.425 38.460 0.285 0.000 0.975 619 Y HN 0.266 nan 8.280 nan 0.000 0.487 620 E N 0.568 120.970 120.200 0.337 0.000 2.219 620 E HA -0.255 4.095 4.350 -0.001 0.000 0.198 620 E C 2.006 178.626 176.600 0.033 0.000 0.998 620 E CA 1.377 57.890 56.400 0.188 0.000 0.818 620 E CB -0.276 29.520 29.700 0.160 0.000 0.741 620 E HN 0.545 nan 8.360 nan 0.000 0.477 621 K N 0.207 120.612 120.400 0.007 0.000 2.044 621 K HA 0.030 4.350 4.320 -0.001 0.000 0.204 621 K C 2.103 178.635 176.600 -0.114 0.000 1.049 621 K CA 0.857 57.127 56.287 -0.028 0.000 0.945 621 K CB 0.005 32.508 32.500 0.004 0.000 0.724 621 K HN 0.050 nan 8.250 nan 0.000 0.440 622 A N 1.687 124.398 122.820 -0.182 0.000 1.972 622 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 622 A C 2.086 179.253 177.584 -0.695 0.000 1.169 622 A CA 1.389 53.192 52.037 -0.389 0.000 0.635 622 A CB -0.474 18.290 19.000 -0.392 0.000 0.810 622 A HN 0.330 nan 8.150 nan 0.000 0.446 623 R N 0.431 120.587 120.500 -0.574 0.000 2.062 623 R HA -0.116 4.224 4.340 -0.001 0.000 0.229 623 R C 2.348 178.526 176.300 -0.203 0.000 1.128 623 R CA 1.934 57.804 56.100 -0.383 0.000 0.960 623 R CB -0.382 29.901 30.300 -0.028 0.000 0.855 623 R HN 0.594 nan 8.270 nan 0.000 0.432 624 S N 0.092 115.719 115.700 -0.121 0.000 2.469 624 S HA -0.156 4.313 4.470 -0.001 0.000 0.238 624 S C 1.792 176.353 174.600 -0.065 0.000 0.998 624 S CA 0.879 59.045 58.200 -0.057 0.000 0.957 624 S CB -0.109 63.080 63.200 -0.019 0.000 0.764 624 S HN 0.460 nan 8.310 nan 0.000 0.514 625 Q N 0.888 120.604 119.800 -0.141 0.000 2.013 625 Q HA 0.186 4.526 4.340 -0.001 0.000 0.195 625 Q C 2.324 178.237 176.000 -0.145 0.000 0.974 625 Q CA 1.237 56.979 55.803 -0.102 0.000 0.826 625 Q CB -0.372 28.260 28.738 -0.176 0.000 0.895 625 Q HN 0.513 nan 8.270 nan 0.000 0.448 626 L N 0.606 121.569 121.223 -0.432 0.000 2.129 626 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 626 L C 1.331 178.111 176.870 -0.150 0.000 1.087 626 L CA 0.959 55.532 54.840 -0.445 0.000 0.757 626 L CB -0.766 40.891 42.059 -0.670 0.000 0.896 626 L HN 0.313 nan 8.230 nan 0.000 0.434 627 R N -0.638 119.797 120.500 -0.107 0.000 3.731 627 R HA -0.318 4.021 4.340 -0.001 0.000 0.488 627 R C 1.425 177.702 176.300 -0.038 0.000 0.241 627 R CA 1.943 58.024 56.100 -0.032 0.000 1.531 627 R CB -1.306 29.008 30.300 0.023 0.000 0.923 627 R HN 0.324 nan 8.270 nan 0.000 0.596 628 N N 1.237 119.939 118.700 0.004 0.000 2.409 628 N HA -0.042 4.697 4.740 -0.001 0.000 0.179 628 N C 0.908 176.430 175.510 0.020 0.000 1.032 628 N CA 1.050 54.123 53.050 0.038 0.000 0.898 628 N CB -0.435 38.094 38.487 0.069 0.000 0.971 628 N HN 0.407 nan 8.380 nan 0.000 0.441 629 N N 0.466 119.144 118.700 -0.038 0.000 2.609 629 N HA 0.080 4.820 4.740 -0.001 0.000 0.190 629 N C 0.256 175.461 175.510 -0.509 0.000 1.157 629 N CA -0.015 52.976 53.050 -0.098 0.000 0.918 629 N CB 0.241 38.808 38.487 0.133 0.000 0.978 629 N HN 0.170 nan 8.380 nan 0.000 0.448 630 A N 0.834 123.185 122.820 -0.782 0.000 2.540 630 A HA 0.445 4.764 4.320 -0.001 0.000 0.291 630 A C -1.550 175.536 177.584 -0.831 0.000 1.083 630 A CA -0.985 50.390 52.037 -1.103 0.000 0.650 630 A CB 1.118 19.608 19.000 -0.851 0.000 1.292 630 A HN 0.166 nan 8.150 nan 0.000 0.435 631 K N 0.454 120.490 120.400 -0.607 0.000 2.328 631 K HA 0.690 5.010 4.320 -0.001 0.000 0.246 631 K C -0.968 175.489 176.600 -0.237 0.000 0.955 631 K CA -0.538 55.593 56.287 -0.260 0.000 0.817 631 K CB 2.012 34.479 32.500 -0.055 0.000 1.208 631 K HN 0.543 nan 8.250 nan 0.000 0.432 632 E N 2.940 122.996 120.200 -0.239 0.000 2.003 632 E HA 0.055 4.405 4.350 -0.001 0.000 0.279 632 E C 0.561 177.016 176.600 -0.242 0.000 1.132 632 E CA -0.349 55.820 56.400 -0.385 0.000 0.888 632 E CB 0.452 29.975 29.700 -0.294 0.000 1.056 632 E HN 0.497 nan 8.360 nan 0.000 0.399 633 I N 2.034 122.464 120.570 -0.234 0.000 2.439 633 I HA -0.006 4.164 4.170 -0.001 0.000 0.251 633 I C 1.229 177.290 176.117 -0.094 0.000 1.139 633 I CA 1.179 62.408 61.300 -0.118 0.000 1.438 633 I CB -1.232 36.725 38.000 -0.073 0.000 1.085 633 I HN 0.683 nan 8.210 nan 0.000 0.427 634 G N 0.754 109.486 108.800 -0.112 0.000 2.497 634 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 634 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 634 G C 0.177 175.104 174.900 0.044 0.000 1.288 634 G CA -0.256 44.808 45.100 -0.060 0.000 0.899 634 G HN 0.155 nan 8.290 nan 0.000 0.608 635 N N -0.906 117.874 118.700 0.133 0.000 2.741 635 N HA -0.185 4.554 4.740 -0.001 0.000 0.251 635 N C 1.689 177.333 175.510 0.223 0.000 1.112 635 N CA 2.919 56.063 53.050 0.157 0.000 0.750 635 N CB -1.168 37.391 38.487 0.120 0.000 1.119 635 N HN 2.678 nan 8.380 nan 0.000 0.561 636 G N -1.237 107.759 108.800 0.326 0.000 2.155 636 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.257 636 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.257 636 G C 0.311 175.481 174.900 0.450 0.000 0.983 636 G CA 0.571 46.026 45.100 0.591 0.000 0.676 636 G HN 0.554 nan 8.290 nan 0.000 0.528 637 C N 0.161 119.575 119.300 0.189 0.000 2.350 637 C HA 0.783 5.243 4.460 -0.001 0.000 0.348 637 C C 0.022 174.921 174.990 -0.153 0.000 1.260 637 C CA -0.748 58.352 59.018 0.136 0.000 1.966 637 C CB 0.040 27.844 27.740 0.107 0.000 2.380 637 C HN 0.295 nan 8.230 nan 0.000 0.535 638 F N 1.455 121.358 119.950 -0.077 0.000 2.493 638 F HA 0.414 4.941 4.527 -0.001 0.000 0.329 638 F C 0.258 175.867 175.800 -0.319 0.000 1.126 638 F CA -0.555 57.280 58.000 -0.275 0.000 0.937 638 F CB 1.014 39.724 39.000 -0.484 0.000 1.146 638 F HN 0.557 nan 8.300 nan 0.000 0.442 639 E N 3.564 123.676 120.200 -0.146 0.000 2.115 639 E HA 0.376 4.725 4.350 -0.001 0.000 0.282 639 E C -1.103 175.372 176.600 -0.209 0.000 0.987 639 E CA -0.590 55.764 56.400 -0.077 0.000 0.797 639 E CB 0.731 30.430 29.700 -0.001 0.000 1.086 639 E HN 0.377 nan 8.360 nan 0.000 0.397 640 F N 3.226 123.117 119.950 -0.097 0.000 2.471 640 F HA 0.082 4.609 4.527 -0.001 0.000 0.353 640 F C 0.952 176.712 175.800 -0.066 0.000 1.113 640 F CA 0.229 58.110 58.000 -0.197 0.000 1.262 640 F CB 0.435 39.351 39.000 -0.139 0.000 1.146 640 F HN 0.655 nan 8.300 nan 0.000 0.578 641 Y N 0.129 120.428 120.300 -0.003 0.000 2.205 641 Y HA -0.137 4.413 4.550 -0.001 0.000 0.292 641 Y C 1.949 177.888 175.900 0.066 0.000 1.119 641 Y CA 0.343 58.447 58.100 0.007 0.000 1.117 641 Y CB -0.218 38.228 38.460 -0.023 0.000 1.037 641 Y HN 0.604 nan 8.280 nan 0.000 0.510 642 H N 0.210 119.485 119.070 0.342 0.000 2.669 642 H HA 0.218 4.773 4.556 -0.001 0.000 0.297 642 H C -0.349 175.079 175.328 0.167 0.000 1.071 642 H CA -0.771 55.410 56.048 0.222 0.000 1.182 642 H CB -0.813 29.070 29.762 0.202 0.000 1.343 642 H HN -0.103 nan 8.280 nan 0.000 0.582 643 K N -1.268 119.301 120.400 0.282 0.000 0.828 643 K HA -0.229 4.091 4.320 -0.001 0.000 0.748 643 K C -0.439 176.216 176.600 0.091 0.000 2.472 643 K CA 0.806 57.190 56.287 0.162 0.000 1.651 643 K CB -1.589 30.987 32.500 0.128 0.000 2.739 643 K HN 0.592 nan 8.250 nan 0.000 0.233 644 c N 2.543 121.063 118.600 -0.133 0.000 3.080 644 c HA 0.205 4.774 4.570 -0.001 0.000 0.388 644 c C -0.962 173.014 174.090 -0.190 0.000 1.079 644 c CA -0.443 55.714 56.329 -0.288 0.000 1.289 644 c CB -0.237 41.629 42.510 -1.073 0.000 1.702 644 c HN 0.773 nan 8.230 nan 0.000 0.516 645 D N 2.850 123.198 120.400 -0.087 0.000 2.360 645 D HA 0.127 4.767 4.640 -0.001 0.000 0.242 645 D C 0.894 177.172 176.300 -0.037 0.000 1.184 645 D CA 0.011 53.984 54.000 -0.046 0.000 0.930 645 D CB 0.722 41.505 40.800 -0.030 0.000 1.161 645 D HN 0.483 nan 8.370 nan 0.000 0.447 646 D N 0.184 120.583 120.400 -0.002 0.000 2.203 646 D HA -0.180 4.460 4.640 -0.001 0.000 0.199 646 D C 1.832 178.107 176.300 -0.042 0.000 0.997 646 D CA 2.305 56.306 54.000 0.001 0.000 0.863 646 D CB -0.355 40.455 40.800 0.017 0.000 0.928 646 D HN 0.574 nan 8.370 nan 0.000 0.458 647 A N -0.201 122.597 122.820 -0.037 0.000 1.929 647 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 647 A C 2.392 179.953 177.584 -0.038 0.000 1.176 647 A CA 1.273 53.286 52.037 -0.040 0.000 0.628 647 A CB -0.896 18.082 19.000 -0.037 0.000 0.816 647 A HN 0.471 nan 8.150 nan 0.000 0.444 648 c N -0.680 117.897 118.600 -0.038 0.000 2.486 648 c HA -0.027 4.542 4.570 -0.001 0.000 0.279 648 c C 2.656 176.748 174.090 0.002 0.000 1.302 648 c CA 1.363 57.688 56.329 -0.007 0.000 1.720 648 c CB -1.031 41.465 42.510 -0.024 0.000 2.030 648 c HN 0.548 nan 8.230 nan 0.000 0.490 649 M N 1.097 120.654 119.600 -0.071 0.000 2.115 649 M HA -0.134 4.345 4.480 -0.001 0.000 0.258 649 M C 2.069 178.293 176.300 -0.127 0.000 1.071 649 M CA 2.309 57.558 55.300 -0.085 0.000 1.100 649 M CB -1.989 30.567 32.600 -0.072 0.000 1.292 649 M HN 0.526 nan 8.290 nan 0.000 0.415 650 E N 0.506 120.618 120.200 -0.147 0.000 2.114 650 E HA -0.195 4.155 4.350 -0.001 0.000 0.199 650 E C 2.066 178.609 176.600 -0.095 0.000 1.008 650 E CA 2.263 58.572 56.400 -0.152 0.000 0.810 650 E CB -0.446 29.189 29.700 -0.107 0.000 0.739 650 E HN 0.395 nan 8.360 nan 0.000 0.456 651 S N -1.230 114.454 115.700 -0.026 0.000 2.387 651 S HA -0.161 4.309 4.470 -0.001 0.000 0.230 651 S C 1.905 176.553 174.600 0.080 0.000 1.035 651 S CA 1.486 59.711 58.200 0.043 0.000 1.014 651 S CB -0.359 62.896 63.200 0.091 0.000 0.836 651 S HN 0.223 nan 8.310 nan 0.000 0.466 652 V N 1.822 121.764 119.914 0.047 0.000 2.323 652 V HA -0.095 4.024 4.120 -0.001 0.000 0.244 652 V C 2.624 178.638 176.094 -0.134 0.000 1.041 652 V CA 1.903 64.182 62.300 -0.035 0.000 1.025 652 V CB -0.792 30.964 31.823 -0.113 0.000 0.656 652 V HN 0.426 nan 8.190 nan 0.000 0.451 653 R N 1.947 122.263 120.500 -0.307 0.000 2.097 653 R HA -0.204 4.135 4.340 -0.001 0.000 0.236 653 R C 1.730 178.009 176.300 -0.034 0.000 1.135 653 R CA 2.075 57.940 56.100 -0.391 0.000 0.934 653 R CB -0.701 29.304 30.300 -0.493 0.000 0.846 653 R HN 0.799 nan 8.270 nan 0.000 0.431 654 N N 0.159 118.844 118.700 -0.025 0.000 2.471 654 N HA 0.059 4.798 4.740 -0.001 0.000 0.205 654 N C 0.405 175.940 175.510 0.041 0.000 1.251 654 N CA 0.653 53.719 53.050 0.027 0.000 0.843 654 N CB 0.222 38.718 38.487 0.014 0.000 1.044 654 N HN 0.344 nan 8.380 nan 0.000 0.461 655 G N -0.102 108.725 108.800 0.046 0.000 2.422 655 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.301 655 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.301 655 G C 0.779 175.724 174.900 0.074 0.000 0.981 655 G CA 1.127 46.263 45.100 0.060 0.000 0.994 655 G HN 0.659 nan 8.290 nan 0.000 0.514 656 T N -4.606 109.998 114.554 0.083 0.000 3.001 656 T HA 0.145 4.494 4.350 -0.001 0.000 0.251 656 T C 1.641 176.405 174.700 0.107 0.000 1.040 656 T CA 0.796 62.939 62.100 0.071 0.000 0.985 656 T CB 0.110 68.999 68.868 0.035 0.000 1.011 656 T HN 0.572 nan 8.240 nan 0.000 0.509 657 Y N 3.474 123.783 120.300 0.015 0.000 1.782 657 Y HA -0.338 4.212 4.550 -0.001 0.000 0.187 657 Y C 0.707 176.649 175.900 0.069 0.000 1.078 657 Y CA 2.398 60.526 58.100 0.048 0.000 0.905 657 Y CB -1.092 37.404 38.460 0.060 0.000 0.749 657 Y HN 0.521 nan 8.280 nan 0.000 0.580 658 D N -1.572 118.913 120.400 0.142 0.000 5.581 658 D HA -0.279 4.360 4.640 -0.001 0.000 0.244 658 D C -1.097 175.166 176.300 -0.062 0.000 1.377 658 D CA 1.624 55.655 54.000 0.052 0.000 1.413 658 D CB -1.196 39.615 40.800 0.018 0.000 0.741 658 D HN 0.588 nan 8.370 nan 0.000 0.393 659 Y N 2.602 122.838 120.300 -0.107 0.000 2.169 659 Y HA 0.182 4.732 4.550 -0.001 0.000 0.299 659 Y C -2.449 173.496 175.900 0.075 0.000 1.077 659 Y CA -1.493 56.545 58.100 -0.104 0.000 1.777 659 Y CB 0.219 38.495 38.460 -0.308 0.000 1.181 659 Y HN 0.306 nan 8.280 nan 0.000 0.427 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.171 63.100 0.118 0.000 0.800 660 P CB 0.000 31.767 31.700 0.112 0.000 0.726