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 1ru7_1_L DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA KEIGNGCFEF YHKCDNECME DATA SEQUENCE SVRNGTYDY 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 0.000 174.891 174.900 -0.016 0.000 0.946 501 G CA 0.000 45.102 45.100 0.003 0.000 0.502 502 L N -0.231 120.971 121.223 -0.036 0.000 2.189 502 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 502 L C 2.033 178.644 176.870 -0.431 0.000 1.097 502 L CA 1.808 56.503 54.840 -0.242 0.000 0.764 502 L CB -0.597 41.265 42.059 -0.328 0.000 0.900 502 L HN 0.547 nan 8.230 nan 0.000 0.436 503 F N -1.552 118.390 119.950 -0.013 0.000 2.678 503 F HA 0.362 4.889 4.527 -0.000 0.000 0.305 503 F C 1.875 177.689 175.800 0.023 0.000 1.090 503 F CA 0.417 58.419 58.000 0.003 0.000 1.272 503 F CB -0.170 38.824 39.000 -0.010 0.000 1.060 503 F HN 0.094 nan 8.300 nan 0.000 0.576 504 G N 0.449 109.310 108.800 0.103 0.000 2.220 504 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.269 504 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.269 504 G C 1.335 176.218 174.900 -0.029 0.000 0.977 504 G CA 0.614 45.765 45.100 0.084 0.000 0.634 504 G HN 0.559 nan 8.290 nan 0.000 0.539 505 A N 0.388 123.114 122.820 -0.156 0.000 1.824 505 A HA 0.548 4.868 4.320 -0.000 0.000 0.215 505 A C 1.360 178.637 177.584 -0.512 0.000 1.244 505 A CA 1.029 52.684 52.037 -0.636 0.000 0.604 505 A CB -0.321 18.402 19.000 -0.461 0.000 0.900 505 A HN 0.849 nan 8.150 nan 0.000 0.455 506 I N -0.015 120.372 120.570 -0.306 0.000 2.752 506 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 506 I C 1.317 177.325 176.117 -0.181 0.000 1.197 506 I CA 0.772 61.929 61.300 -0.238 0.000 1.432 506 I CB 0.332 38.238 38.000 -0.157 0.000 1.359 506 I HN 0.703 nan 8.210 nan 0.000 0.571 507 A N 4.280 126.995 122.820 -0.175 0.000 2.826 507 A HA -0.172 4.148 4.320 -0.000 0.000 0.274 507 A C 0.868 178.386 177.584 -0.111 0.000 1.443 507 A CA 1.128 53.094 52.037 -0.119 0.000 0.833 507 A CB -2.096 16.855 19.000 -0.081 0.000 1.023 507 A HN 1.064 nan 8.150 nan 0.000 0.600 508 G N -1.206 107.491 108.800 -0.172 0.000 3.244 508 G HA2 0.504 4.464 3.960 -0.000 0.000 0.197 508 G HA3 0.504 4.464 3.960 -0.000 0.000 0.197 508 G C 0.543 175.382 174.900 -0.102 0.000 1.531 508 G CA 0.179 45.206 45.100 -0.123 0.000 0.747 508 G HN 1.210 nan 8.290 nan 0.000 0.763 509 F N 0.417 120.300 119.950 -0.112 0.000 2.802 509 F HA 0.538 5.065 4.527 -0.000 0.000 0.302 509 F C 0.228 175.934 175.800 -0.157 0.000 1.211 509 F CA -0.441 57.476 58.000 -0.139 0.000 1.431 509 F CB -0.199 38.691 39.000 -0.185 0.000 1.114 509 F HN -0.106 nan 8.300 nan 0.000 0.567 510 I N 0.885 121.218 120.570 -0.396 0.000 2.796 510 I HA 0.113 4.283 4.170 -0.000 0.000 0.277 510 I C 0.659 176.637 176.117 -0.232 0.000 1.331 510 I CA -0.372 60.733 61.300 -0.325 0.000 0.983 510 I CB 0.841 38.526 38.000 -0.525 0.000 1.410 510 I HN 0.071 nan 8.210 nan 0.000 0.561 511 E N 2.952 123.084 120.200 -0.114 0.000 2.072 511 E HA -0.197 4.152 4.350 -0.000 0.000 0.218 511 E C 1.232 177.780 176.600 -0.087 0.000 1.051 511 E CA 1.727 58.081 56.400 -0.076 0.000 0.880 511 E CB 0.060 29.749 29.700 -0.019 0.000 0.783 511 E HN 0.688 nan 8.360 nan 0.000 0.473 512 G N -0.847 107.914 108.800 -0.065 0.000 2.735 512 G HA2 0.550 4.509 3.960 -0.000 0.000 0.301 512 G HA3 0.550 4.509 3.960 -0.000 0.000 0.301 512 G C -0.515 174.289 174.900 -0.159 0.000 1.279 512 G CA -0.216 44.844 45.100 -0.067 0.000 1.019 512 G HN 0.294 nan 8.290 nan 0.000 0.497 513 G N -1.752 106.974 108.800 -0.122 0.000 2.491 513 G HA2 0.504 4.463 3.960 -0.000 0.000 0.327 513 G HA3 0.504 4.463 3.960 -0.000 0.000 0.327 513 G C -1.137 173.764 174.900 0.003 0.000 1.189 513 G CA -0.653 44.327 45.100 -0.200 0.000 0.956 513 G HN 0.395 nan 8.290 nan 0.000 0.491 514 W N 1.415 122.719 121.300 0.006 0.000 2.278 514 W HA 0.327 4.986 4.660 -0.000 0.000 0.317 514 W C 1.247 177.671 176.519 -0.158 0.000 1.030 514 W CA -1.059 56.261 57.345 -0.041 0.000 1.334 514 W CB 0.424 29.880 29.460 -0.006 0.000 1.215 514 W HN 0.694 nan 8.180 nan 0.000 0.405 515 T N -1.436 113.166 114.554 0.080 0.000 3.051 515 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 515 T C 1.827 176.439 174.700 -0.147 0.000 1.127 515 T CA 1.330 63.418 62.100 -0.020 0.000 1.107 515 T CB 0.076 68.945 68.868 0.001 0.000 0.898 515 T HN 0.427 nan 8.240 nan 0.000 0.517 516 G N 0.709 109.296 108.800 -0.355 0.000 2.511 516 G HA2 0.160 4.120 3.960 -0.000 0.000 0.217 516 G HA3 0.160 4.120 3.960 -0.000 0.000 0.217 516 G C 0.578 174.988 174.900 -0.817 0.000 1.133 516 G CA -0.264 44.396 45.100 -0.734 0.000 0.792 516 G HN 0.581 nan 8.290 nan 0.000 0.539 517 M N 2.185 121.424 119.600 -0.601 0.000 2.094 517 M HA 0.424 4.904 4.480 -0.000 0.000 0.348 517 M C 0.560 176.800 176.300 -0.100 0.000 1.267 517 M CA -0.361 54.809 55.300 -0.216 0.000 1.125 517 M CB 0.514 33.172 32.600 0.098 0.000 1.527 517 M HN 0.208 nan 8.290 nan 0.000 0.447 518 I N 0.562 121.080 120.570 -0.087 0.000 3.927 518 I HA 0.314 4.483 4.170 -0.000 0.000 0.332 518 I C -0.286 175.784 176.117 -0.078 0.000 1.485 518 I CA -0.332 60.922 61.300 -0.077 0.000 1.131 518 I CB 0.134 38.092 38.000 -0.071 0.000 1.092 518 I HN 0.480 nan 8.210 nan 0.000 0.410 519 D N 1.736 122.098 120.400 -0.064 0.000 2.379 519 D HA 0.344 4.983 4.640 -0.000 0.000 0.208 519 D C 0.965 177.183 176.300 -0.137 0.000 1.065 519 D CA 0.625 54.579 54.000 -0.076 0.000 0.848 519 D CB 1.642 42.427 40.800 -0.024 0.000 0.949 519 D HN 0.586 nan 8.370 nan 0.000 0.509 520 G N -0.697 108.003 108.800 -0.166 0.000 2.427 520 G HA2 0.119 4.079 3.960 -0.000 0.000 0.306 520 G HA3 0.119 4.079 3.960 -0.000 0.000 0.306 520 G C -0.836 173.906 174.900 -0.263 0.000 1.280 520 G CA -0.626 44.298 45.100 -0.294 0.000 0.837 520 G HN -0.084 nan 8.290 nan 0.000 0.482 521 W N -0.338 120.701 121.300 -0.435 0.000 2.630 521 W HA 0.321 4.981 4.660 -0.000 0.000 0.271 521 W C 0.164 176.371 176.519 -0.520 0.000 1.244 521 W CA 0.362 57.332 57.345 -0.626 0.000 1.353 521 W CB -0.271 28.557 29.460 -1.054 0.000 1.080 521 W HN 0.343 nan 8.180 nan 0.000 0.594 522 Y N -0.460 119.902 120.300 0.103 0.000 2.485 522 Y HA 0.723 5.273 4.550 -0.000 0.000 0.345 522 Y C 0.736 176.598 175.900 -0.063 0.000 0.998 522 Y CA -0.772 57.308 58.100 -0.033 0.000 1.059 522 Y CB 1.744 40.169 38.460 -0.059 0.000 1.234 522 Y HN -0.158 nan 8.280 nan 0.000 0.461 523 G N 0.540 109.348 108.800 0.013 0.000 2.494 523 G HA2 0.512 4.472 3.960 -0.000 0.000 0.308 523 G HA3 0.512 4.472 3.960 -0.000 0.000 0.308 523 G C -2.451 172.368 174.900 -0.135 0.000 1.263 523 G CA -0.894 44.154 45.100 -0.086 0.000 0.840 523 G HN 0.408 nan 8.290 nan 0.000 0.479 524 Y N -0.800 119.752 120.300 0.421 0.000 2.499 524 Y HA 0.644 5.194 4.550 -0.000 0.000 0.347 524 Y C 0.937 177.041 175.900 0.340 0.000 0.987 524 Y CA -0.959 57.407 58.100 0.444 0.000 1.044 524 Y CB 1.921 40.529 38.460 0.246 0.000 1.245 524 Y HN 0.694 nan 8.280 nan 0.000 0.461 525 H N 1.359 120.587 119.070 0.263 0.000 2.279 525 H HA 0.063 4.619 4.556 -0.000 0.000 0.327 525 H C -0.133 175.244 175.328 0.083 0.000 1.122 525 H CA 2.308 58.206 56.048 -0.250 0.000 1.618 525 H CB 0.131 29.511 29.762 -0.636 0.000 1.495 525 H HN 0.859 nan 8.280 nan 0.000 0.592 526 H N 0.365 119.604 119.070 0.280 0.000 4.707 526 H HA -0.136 4.420 4.556 -0.000 0.000 0.283 526 H C -1.780 173.617 175.328 0.115 0.000 0.601 526 H CA 0.562 56.700 56.048 0.151 0.000 0.759 526 H CB -1.545 28.256 29.762 0.064 0.000 0.991 526 H HN 0.609 nan 8.280 nan 0.000 0.317 527 Q N 3.445 123.074 119.800 -0.285 0.000 2.321 527 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 527 Q C -0.429 175.365 176.000 -0.342 0.000 1.032 527 Q CA -0.834 54.757 55.803 -0.353 0.000 0.784 527 Q CB 2.316 30.942 28.738 -0.187 0.000 1.264 527 Q HN 0.653 nan 8.270 nan 0.000 0.448 528 N N 0.141 118.623 118.700 -0.365 0.000 2.697 528 N HA 0.155 4.894 4.740 -0.000 0.000 0.272 528 N C 0.060 175.475 175.510 -0.159 0.000 1.381 528 N CA -0.424 52.481 53.050 -0.241 0.000 0.797 528 N CB 1.453 39.809 38.487 -0.219 0.000 1.523 528 N HN 0.454 nan 8.380 nan 0.000 0.518 529 E N -0.152 119.977 120.200 -0.119 0.000 2.118 529 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 529 E C 0.647 177.204 176.600 -0.072 0.000 0.992 529 E CA 1.265 57.616 56.400 -0.082 0.000 0.804 529 E CB -0.013 29.647 29.700 -0.067 0.000 0.741 529 E HN 0.565 nan 8.360 nan 0.000 0.458 530 Q N 0.063 119.820 119.800 -0.073 0.000 2.472 530 Q HA 0.123 4.463 4.340 -0.000 0.000 0.208 530 Q C 0.651 176.618 176.000 -0.056 0.000 0.958 530 Q CA 0.433 56.206 55.803 -0.050 0.000 0.932 530 Q CB 0.672 29.392 28.738 -0.031 0.000 1.007 530 Q HN 0.242 nan 8.270 nan 0.000 0.508 531 G N -0.379 108.362 108.800 -0.098 0.000 2.343 531 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.465 531 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.465 531 G C -0.869 173.906 174.900 -0.207 0.000 1.282 531 G CA -0.663 44.373 45.100 -0.107 0.000 0.996 531 G HN 0.059 nan 8.290 nan 0.000 0.521 532 S N -1.314 114.291 115.700 -0.158 0.000 2.718 532 S HA 1.010 5.480 4.470 -0.000 0.000 0.292 532 S C 0.646 175.200 174.600 -0.076 0.000 1.125 532 S CA 0.585 58.665 58.200 -0.199 0.000 1.013 532 S CB 1.312 64.461 63.200 -0.086 0.000 1.192 532 S HN 2.453 nan 8.310 nan 0.000 0.535 533 G N -0.732 107.957 108.800 -0.184 0.000 2.356 533 G HA2 0.372 4.331 3.960 -0.000 0.000 0.300 533 G HA3 0.372 4.331 3.960 -0.000 0.000 0.300 533 G C -2.476 172.142 174.900 -0.470 0.000 1.331 533 G CA -0.883 44.116 45.100 -0.169 0.000 0.905 533 G HN 0.458 nan 8.290 nan 0.000 0.587 534 Y N -0.435 119.769 120.300 -0.160 0.000 2.536 534 Y HA 0.795 5.344 4.550 -0.000 0.000 0.347 534 Y C 0.492 176.374 175.900 -0.030 0.000 1.000 534 Y CA 0.014 58.033 58.100 -0.135 0.000 1.051 534 Y CB 2.733 41.115 38.460 -0.130 0.000 1.259 534 Y HN 1.234 nan 8.280 nan 0.000 0.468 535 A N 1.230 124.195 122.820 0.242 0.000 2.488 535 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 535 A C -1.490 176.264 177.584 0.283 0.000 1.045 535 A CA -0.492 51.662 52.037 0.194 0.000 0.703 535 A CB 0.662 19.724 19.000 0.103 0.000 1.271 535 A HN 0.902 nan 8.150 nan 0.000 0.400 536 A N 1.214 124.145 122.820 0.186 0.000 2.304 536 A HA 0.601 4.921 4.320 -0.000 0.000 0.301 536 A C -0.243 177.458 177.584 0.195 0.000 1.132 536 A CA -0.267 51.861 52.037 0.150 0.000 0.819 536 A CB 0.399 19.428 19.000 0.048 0.000 1.094 536 A HN 0.760 nan 8.150 nan 0.000 0.492 537 D N 1.796 122.305 120.400 0.181 0.000 2.483 537 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 537 D C 1.140 177.535 176.300 0.158 0.000 1.173 537 D CA -0.058 54.093 54.000 0.252 0.000 0.964 537 D CB 0.394 41.315 40.800 0.202 0.000 1.046 537 D HN 0.410 nan 8.370 nan 0.000 0.517 538 Q N 2.219 122.090 119.800 0.118 0.000 2.197 538 Q HA -0.267 4.072 4.340 -0.000 0.000 0.211 538 Q C 1.507 177.557 176.000 0.083 0.000 0.993 538 Q CA 1.320 57.163 55.803 0.067 0.000 0.883 538 Q CB -0.188 28.579 28.738 0.048 0.000 0.916 538 Q HN 0.378 nan 8.270 nan 0.000 0.418 539 K N 1.045 121.511 120.400 0.109 0.000 1.978 539 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 539 K C 2.185 178.863 176.600 0.130 0.000 1.049 539 K CA 2.235 58.587 56.287 0.108 0.000 0.939 539 K CB -0.602 31.964 32.500 0.111 0.000 0.721 539 K HN 0.248 nan 8.250 nan 0.000 0.441 540 S N -1.271 114.529 115.700 0.166 0.000 2.387 540 S HA -0.088 4.381 4.470 -0.000 0.000 0.226 540 S C 2.058 176.867 174.600 0.348 0.000 1.026 540 S CA 1.485 59.816 58.200 0.219 0.000 0.972 540 S CB -0.808 62.505 63.200 0.189 0.000 0.814 540 S HN 0.383 nan 8.310 nan 0.000 0.477 541 T N 1.755 116.472 114.554 0.273 0.000 2.746 541 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 541 T C 1.945 176.702 174.700 0.095 0.000 1.039 541 T CA 1.749 63.913 62.100 0.107 0.000 1.142 541 T CB -0.441 68.373 68.868 -0.091 0.000 0.866 541 T HN 0.462 nan 8.240 nan 0.000 0.444 542 Q N 1.450 121.297 119.800 0.079 0.000 2.079 542 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 542 Q C 2.166 178.248 176.000 0.138 0.000 0.974 542 Q CA 1.385 57.227 55.803 0.064 0.000 0.840 542 Q CB -0.445 28.320 28.738 0.044 0.000 0.898 542 Q HN 0.355 nan 8.270 nan 0.000 0.430 543 N N 0.112 118.915 118.700 0.172 0.000 2.094 543 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 543 N C 1.485 177.184 175.510 0.315 0.000 1.023 543 N CA 1.607 54.778 53.050 0.203 0.000 0.857 543 N CB -0.547 38.051 38.487 0.185 0.000 1.013 543 N HN 0.399 nan 8.380 nan 0.000 0.426 544 A N 1.139 124.205 122.820 0.409 0.000 1.930 544 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 544 A C 2.357 180.311 177.584 0.617 0.000 1.175 544 A CA 0.789 53.199 52.037 0.622 0.000 0.627 544 A CB -0.547 18.869 19.000 0.694 0.000 0.815 544 A HN 0.211 nan 8.150 nan 0.000 0.443 545 I N 0.111 120.947 120.570 0.444 0.000 2.252 545 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 545 I C 2.061 178.306 176.117 0.214 0.000 1.102 545 I CA 1.141 62.622 61.300 0.301 0.000 1.385 545 I CB -0.490 37.532 38.000 0.037 0.000 1.064 545 I HN 0.337 nan 8.210 nan 0.000 0.414 546 N N 1.226 120.028 118.700 0.169 0.000 2.120 546 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 546 N C 1.896 177.468 175.510 0.103 0.000 1.024 546 N CA 1.683 54.801 53.050 0.113 0.000 0.852 546 N CB -0.754 37.790 38.487 0.095 0.000 1.003 546 N HN 0.416 nan 8.380 nan 0.000 0.424 547 G N 1.573 110.455 108.800 0.136 0.000 2.433 547 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 547 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 547 G C 1.670 176.551 174.900 -0.031 0.000 1.186 547 G CA 0.399 45.511 45.100 0.020 0.000 0.779 547 G HN 0.249 nan 8.290 nan 0.000 0.543 548 I N 0.783 121.396 120.570 0.071 0.000 2.315 548 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 548 I C 2.939 179.098 176.117 0.070 0.000 1.117 548 I CA 1.259 62.593 61.300 0.057 0.000 1.404 548 I CB -0.339 37.774 38.000 0.188 0.000 1.071 548 I HN 0.103 nan 8.210 nan 0.000 0.419 549 T N 0.248 114.864 114.554 0.102 0.000 2.746 549 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 549 T C 1.702 176.421 174.700 0.033 0.000 1.039 549 T CA 1.814 63.957 62.100 0.072 0.000 1.142 549 T CB -0.386 68.524 68.868 0.070 0.000 0.866 549 T HN 0.318 nan 8.240 nan 0.000 0.444 550 N N 0.952 119.664 118.700 0.019 0.000 2.188 550 N HA -0.074 4.665 4.740 -0.000 0.000 0.184 550 N C 1.773 177.273 175.510 -0.017 0.000 1.018 550 N CA 1.182 54.231 53.050 -0.001 0.000 0.858 550 N CB -0.104 38.377 38.487 -0.009 0.000 0.989 550 N HN 0.353 nan 8.380 nan 0.000 0.426 551 K N -0.006 120.372 120.400 -0.036 0.000 2.002 551 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 551 K C 1.690 178.276 176.600 -0.024 0.000 1.048 551 K CA 1.394 57.651 56.287 -0.050 0.000 0.930 551 K CB -0.273 32.174 32.500 -0.088 0.000 0.714 551 K HN 0.025 nan 8.250 nan 0.000 0.438 552 V N 2.381 122.291 119.914 -0.006 0.000 2.343 552 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 552 V C 2.036 178.131 176.094 0.000 0.000 1.051 552 V CA 1.975 64.277 62.300 0.003 0.000 1.036 552 V CB -0.663 31.173 31.823 0.022 0.000 0.654 552 V HN 0.431 nan 8.190 nan 0.000 0.451 553 N N 0.067 118.769 118.700 0.002 0.000 2.223 553 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 553 N C 2.078 177.585 175.510 -0.005 0.000 1.016 553 N CA 1.622 54.672 53.050 -0.001 0.000 0.863 553 N CB -0.300 38.188 38.487 0.002 0.000 0.983 553 N HN 0.409 nan 8.380 nan 0.000 0.429 554 S N 0.355 116.051 115.700 -0.006 0.000 2.355 554 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 554 S C 2.266 176.865 174.600 -0.002 0.000 1.031 554 S CA 0.649 58.846 58.200 -0.005 0.000 0.993 554 S CB -0.254 62.940 63.200 -0.010 0.000 0.859 554 S HN 0.071 nan 8.310 nan 0.000 0.453 555 V N 2.282 122.194 119.914 -0.004 0.000 2.287 555 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 555 V C 2.070 178.160 176.094 -0.006 0.000 1.053 555 V CA 1.651 63.952 62.300 0.001 0.000 1.027 555 V CB -0.668 31.154 31.823 -0.001 0.000 0.646 555 V HN 0.454 nan 8.190 nan 0.000 0.447 556 I N -0.374 120.188 120.570 -0.014 0.000 2.252 556 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 556 I C 2.528 178.625 176.117 -0.032 0.000 1.102 556 I CA 1.624 62.908 61.300 -0.027 0.000 1.385 556 I CB -0.405 37.581 38.000 -0.024 0.000 1.064 556 I HN 0.359 nan 8.210 nan 0.000 0.414 557 E N 0.725 120.913 120.200 -0.019 0.000 2.110 557 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 557 E C 2.065 178.657 176.600 -0.014 0.000 0.988 557 E CA 0.841 57.231 56.400 -0.017 0.000 0.804 557 E CB 0.111 29.807 29.700 -0.007 0.000 0.745 557 E HN 0.222 nan 8.360 nan 0.000 0.458 558 K N -0.048 120.350 120.400 -0.002 0.000 2.209 558 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 558 K C 0.613 177.208 176.600 -0.009 0.000 1.048 558 K CA 0.669 56.965 56.287 0.016 0.000 0.940 558 K CB 0.036 32.563 32.500 0.044 0.000 0.729 558 K HN 0.164 nan 8.250 nan 0.000 0.451 559 M N 2.854 122.419 119.600 -0.058 0.000 2.974 559 M HA 0.084 4.564 4.480 -0.000 0.000 0.301 559 M C -0.405 175.804 176.300 -0.152 0.000 1.409 559 M CA -0.560 54.646 55.300 -0.156 0.000 1.515 559 M CB -0.741 31.751 32.600 -0.179 0.000 1.163 559 M HN -0.062 nan 8.290 nan 0.000 0.520 560 N N 2.564 121.190 118.700 -0.123 0.000 2.307 560 N HA 0.170 4.910 4.740 -0.000 0.000 0.230 560 N C 0.397 175.804 175.510 -0.171 0.000 1.297 560 N CA -0.032 52.962 53.050 -0.093 0.000 0.884 560 N CB 0.923 39.401 38.487 -0.016 0.000 1.115 560 N HN 0.587 nan 8.380 nan 0.000 0.436 561 I N -1.541 118.903 120.570 -0.209 0.000 2.813 561 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 561 I C 0.599 176.444 176.117 -0.453 0.000 1.196 561 I CA -0.462 60.614 61.300 -0.374 0.000 1.421 561 I CB 0.150 37.834 38.000 -0.527 0.000 1.365 561 I HN 0.318 nan 8.210 nan 0.000 0.591 562 Q N 5.076 124.637 119.800 -0.399 0.000 2.337 562 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 562 Q C -1.421 174.383 176.000 -0.326 0.000 0.997 562 Q CA -0.004 55.632 55.803 -0.278 0.000 0.925 562 Q CB 0.524 29.139 28.738 -0.204 0.000 1.212 562 Q HN 0.516 nan 8.270 nan 0.000 0.436 563 F N 0.849 120.763 119.950 -0.060 0.000 2.348 563 F HA 0.322 4.849 4.527 -0.000 0.000 0.308 563 F C 1.129 176.912 175.800 -0.029 0.000 1.175 563 F CA -0.599 57.377 58.000 -0.039 0.000 1.080 563 F CB 0.470 39.450 39.000 -0.032 0.000 1.341 563 F HN 0.300 nan 8.300 nan 0.000 0.518 564 T N 1.877 116.553 114.554 0.203 0.000 2.765 564 T HA 0.303 4.652 4.350 -0.000 0.000 0.275 564 T C -0.239 174.512 174.700 0.086 0.000 1.007 564 T CA 0.400 62.562 62.100 0.104 0.000 1.175 564 T CB -0.533 68.386 68.868 0.086 0.000 0.993 564 T HN 0.667 nan 8.240 nan 0.000 0.510 565 A N 3.721 126.577 122.820 0.059 0.000 2.414 565 A HA 0.694 5.013 4.320 -0.000 0.000 0.286 565 A C -0.179 177.434 177.584 0.049 0.000 1.073 565 A CA -0.780 51.293 52.037 0.059 0.000 0.727 565 A CB 1.081 20.116 19.000 0.058 0.000 1.215 565 A HN 0.926 nan 8.150 nan 0.000 0.430 566 V N -0.084 119.858 119.914 0.048 0.000 3.158 566 V HA 1.026 5.146 4.120 -0.000 0.000 0.311 566 V C 0.567 176.687 176.094 0.045 0.000 1.181 566 V CA -0.301 62.023 62.300 0.039 0.000 1.054 566 V CB 1.060 32.897 31.823 0.024 0.000 1.085 566 V HN 1.383 nan 8.190 nan 0.000 0.446 567 G N 0.520 109.342 108.800 0.037 0.000 2.616 567 G HA2 0.596 4.556 3.960 -0.000 0.000 0.268 567 G HA3 0.596 4.556 3.960 -0.000 0.000 0.268 567 G C -0.706 174.196 174.900 0.003 0.000 1.213 567 G CA -0.595 44.531 45.100 0.044 0.000 0.926 567 G HN 0.779 nan 8.290 nan 0.000 0.523 568 K N -0.082 120.306 120.400 -0.020 0.000 2.508 568 K HA 0.381 4.701 4.320 -0.000 0.000 0.260 568 K C -0.751 175.652 176.600 -0.328 0.000 0.949 568 K CA -0.639 55.528 56.287 -0.200 0.000 0.834 568 K CB 2.653 34.983 32.500 -0.284 0.000 1.365 568 K HN 0.640 nan 8.250 nan 0.000 0.437 569 E N 0.925 120.855 120.200 -0.451 0.000 2.222 569 E HA 0.565 4.915 4.350 -0.000 0.000 0.272 569 E C -0.940 175.243 176.600 -0.696 0.000 0.982 569 E CA -0.673 55.515 56.400 -0.354 0.000 0.842 569 E CB 1.145 30.750 29.700 -0.158 0.000 1.144 569 E HN 0.242 nan 8.360 nan 0.000 0.397 570 F N 1.189 121.144 119.950 0.009 0.000 2.581 570 F HA 0.186 4.713 4.527 -0.000 0.000 0.311 570 F C 0.249 176.052 175.800 0.006 0.000 1.113 570 F CA -1.239 56.765 58.000 0.007 0.000 0.935 570 F CB 1.244 40.248 39.000 0.007 0.000 1.232 570 F HN 0.386 nan 8.300 nan 0.000 0.445 571 N N 1.449 120.246 118.700 0.162 0.000 2.317 571 N HA 0.138 4.877 4.740 -0.000 0.000 0.245 571 N C 0.751 176.320 175.510 0.098 0.000 1.294 571 N CA -0.595 52.513 53.050 0.097 0.000 0.924 571 N CB 0.471 38.994 38.487 0.060 0.000 1.186 571 N HN 0.725 nan 8.380 nan 0.000 0.495 572 K N -0.478 119.959 120.400 0.062 0.000 2.360 572 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 572 K C 0.624 177.245 176.600 0.036 0.000 1.046 572 K CA 1.318 57.632 56.287 0.045 0.000 0.940 572 K CB -0.443 32.076 32.500 0.031 0.000 0.748 572 K HN 0.538 nan 8.250 nan 0.000 0.465 573 L N 1.166 122.414 121.223 0.041 0.000 2.741 573 L HA 0.181 4.521 4.340 -0.000 0.000 0.237 573 L C 0.191 177.082 176.870 0.035 0.000 1.178 573 L CA 0.035 54.893 54.840 0.030 0.000 0.973 573 L CB 0.212 42.287 42.059 0.026 0.000 1.255 573 L HN 0.183 nan 8.230 nan 0.000 0.498 574 E N -0.507 119.724 120.200 0.052 0.000 2.989 574 E HA 0.020 4.370 4.350 -0.000 0.000 0.207 574 E C 0.916 177.489 176.600 -0.046 0.000 0.989 574 E CA -0.175 56.253 56.400 0.047 0.000 1.186 574 E CB 0.781 30.587 29.700 0.177 0.000 1.141 574 E HN 0.008 nan 8.360 nan 0.000 0.454 575 K N 1.248 121.619 120.400 -0.048 0.000 2.097 575 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 575 K C 1.748 178.262 176.600 -0.145 0.000 1.049 575 K CA 1.383 57.617 56.287 -0.089 0.000 0.933 575 K CB 0.153 32.623 32.500 -0.049 0.000 0.717 575 K HN 0.062 nan 8.250 nan 0.000 0.442 576 R N -0.659 119.772 120.500 -0.115 0.000 2.075 576 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 576 R C 2.432 178.620 176.300 -0.187 0.000 1.126 576 R CA 1.656 57.684 56.100 -0.121 0.000 0.963 576 R CB -0.280 29.976 30.300 -0.074 0.000 0.858 576 R HN 0.267 nan 8.270 nan 0.000 0.435 577 M N 0.733 120.198 119.600 -0.225 0.000 2.132 577 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 577 M C 2.210 178.072 176.300 -0.730 0.000 1.065 577 M CA 1.675 56.789 55.300 -0.309 0.000 1.122 577 M CB -0.022 32.496 32.600 -0.135 0.000 1.365 577 M HN 0.123 nan 8.290 nan 0.000 0.411 578 E N 0.085 119.634 120.200 -1.086 0.000 2.085 578 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 578 E C 1.440 177.733 176.600 -0.512 0.000 0.994 578 E CA 1.466 57.102 56.400 -1.274 0.000 0.801 578 E CB 0.013 29.270 29.700 -0.737 0.000 0.743 578 E HN 0.543 nan 8.360 nan 0.000 0.453 579 N N 0.799 119.305 118.700 -0.322 0.000 2.270 579 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 579 N C 1.889 177.305 175.510 -0.156 0.000 1.016 579 N CA 0.458 53.400 53.050 -0.182 0.000 0.870 579 N CB -0.245 38.164 38.487 -0.130 0.000 0.979 579 N HN 0.266 nan 8.380 nan 0.000 0.431 580 L N 0.891 122.007 121.223 -0.178 0.000 2.056 580 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 580 L C 1.961 178.771 176.870 -0.100 0.000 1.078 580 L CA 1.372 56.139 54.840 -0.123 0.000 0.749 580 L CB -0.285 41.711 42.059 -0.105 0.000 0.901 580 L HN 0.113 nan 8.230 nan 0.000 0.433 581 N N 0.396 119.027 118.700 -0.115 0.000 2.120 581 N HA -0.272 4.468 4.740 -0.000 0.000 0.188 581 N C 1.617 177.125 175.510 -0.003 0.000 1.024 581 N CA 1.866 54.911 53.050 -0.008 0.000 0.852 581 N CB -0.144 38.395 38.487 0.086 0.000 1.003 581 N HN 0.280 nan 8.380 nan 0.000 0.424 582 N N 0.471 119.145 118.700 -0.044 0.000 2.084 582 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 582 N C 1.519 177.006 175.510 -0.037 0.000 1.030 582 N CA 1.205 54.241 53.050 -0.023 0.000 0.849 582 N CB -0.146 38.316 38.487 -0.042 0.000 1.012 582 N HN 0.274 nan 8.380 nan 0.000 0.423 583 K N -0.217 120.142 120.400 -0.069 0.000 2.097 583 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 583 K C 1.668 178.187 176.600 -0.135 0.000 1.049 583 K CA 1.072 57.304 56.287 -0.091 0.000 0.933 583 K CB -0.070 32.371 32.500 -0.099 0.000 0.717 583 K HN 0.019 nan 8.250 nan 0.000 0.442 584 V N 1.971 121.801 119.914 -0.140 0.000 2.237 584 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 584 V C 1.779 177.771 176.094 -0.171 0.000 1.046 584 V CA 2.174 64.328 62.300 -0.243 0.000 1.007 584 V CB -0.515 31.236 31.823 -0.121 0.000 0.638 584 V HN 0.398 nan 8.190 nan 0.000 0.445 585 D N 0.130 120.535 120.400 0.008 0.000 2.123 585 D HA -0.168 4.471 4.640 -0.000 0.000 0.196 585 D C 1.898 178.255 176.300 0.095 0.000 0.992 585 D CA 1.555 55.623 54.000 0.112 0.000 0.833 585 D CB -0.378 40.488 40.800 0.111 0.000 0.954 585 D HN 0.444 nan 8.370 nan 0.000 0.455 586 D N -0.213 120.203 120.400 0.027 0.000 2.149 586 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 586 D C 2.173 178.480 176.300 0.012 0.000 0.972 586 D CA 1.142 55.159 54.000 0.029 0.000 0.835 586 D CB -0.645 40.156 40.800 0.001 0.000 0.966 586 D HN 0.254 nan 8.370 nan 0.000 0.476 587 G N 0.008 108.762 108.800 -0.076 0.000 2.421 587 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 587 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 587 G C 1.601 176.482 174.900 -0.032 0.000 1.171 587 G CA 0.236 45.257 45.100 -0.133 0.000 0.775 587 G HN 0.256 nan 8.290 nan 0.000 0.543 588 F N -0.221 119.750 119.950 0.035 0.000 2.113 588 F HA -0.023 4.504 4.527 -0.000 0.000 0.297 588 F C 2.524 178.412 175.800 0.146 0.000 1.103 588 F CA 0.421 58.466 58.000 0.074 0.000 1.248 588 F CB -0.200 38.899 39.000 0.164 0.000 0.999 588 F HN 0.119 nan 8.300 nan 0.000 0.475 589 L N 0.691 122.124 121.223 0.351 0.000 2.043 589 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 589 L C 1.740 178.739 176.870 0.214 0.000 1.075 589 L CA 1.902 56.908 54.840 0.277 0.000 0.752 589 L CB -1.015 41.156 42.059 0.186 0.000 0.891 589 L HN -0.009 nan 8.230 nan 0.000 0.432 590 D N -0.351 120.130 120.400 0.136 0.000 2.123 590 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 590 D C 2.322 178.678 176.300 0.093 0.000 0.992 590 D CA 1.928 55.980 54.000 0.088 0.000 0.833 590 D CB -0.128 40.682 40.800 0.017 0.000 0.954 590 D HN 0.459 nan 8.370 nan 0.000 0.455 591 I N -0.805 119.789 120.570 0.040 0.000 2.252 591 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 591 I C 2.186 178.297 176.117 -0.009 0.000 1.102 591 I CA 0.815 62.080 61.300 -0.059 0.000 1.385 591 I CB -0.196 37.684 38.000 -0.200 0.000 1.064 591 I HN 0.082 nan 8.210 nan 0.000 0.414 592 W N 0.705 122.092 121.300 0.145 0.000 2.418 592 W HA -0.149 4.511 4.660 -0.000 0.000 0.292 592 W C 2.723 179.304 176.519 0.103 0.000 1.213 592 W CA 0.912 58.322 57.345 0.108 0.000 1.283 592 W CB -0.467 29.036 29.460 0.072 0.000 1.119 592 W HN -0.043 nan 8.180 nan 0.000 0.542 593 T N -0.524 114.229 114.554 0.332 0.000 2.788 593 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 593 T C 1.300 176.121 174.700 0.202 0.000 1.044 593 T CA 1.628 63.861 62.100 0.223 0.000 1.139 593 T CB -0.616 68.356 68.868 0.173 0.000 0.867 593 T HN 0.235 nan 8.240 nan 0.000 0.454 594 Y N 2.416 122.764 120.300 0.079 0.000 2.163 594 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 594 Y C 2.282 178.209 175.900 0.045 0.000 1.136 594 Y CA 1.281 59.406 58.100 0.041 0.000 1.147 594 Y CB -0.365 38.099 38.460 0.005 0.000 0.987 594 Y HN 0.076 nan 8.280 nan 0.000 0.509 595 N N 0.735 119.567 118.700 0.219 0.000 2.069 595 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 595 N C 1.996 177.548 175.510 0.070 0.000 1.031 595 N CA 1.691 54.809 53.050 0.115 0.000 0.852 595 N CB -0.934 37.648 38.487 0.159 0.000 1.018 595 N HN 0.548 nan 8.380 nan 0.000 0.423 596 A N 1.152 124.063 122.820 0.152 0.000 1.883 596 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 596 A C 2.139 179.733 177.584 0.016 0.000 1.186 596 A CA 1.589 53.687 52.037 0.101 0.000 0.624 596 A CB -0.589 18.484 19.000 0.122 0.000 0.822 596 A HN 0.363 nan 8.150 nan 0.000 0.444 597 E N -0.731 119.459 120.200 -0.016 0.000 2.072 597 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 597 E C 1.943 178.475 176.600 -0.113 0.000 0.985 597 E CA 0.731 57.097 56.400 -0.056 0.000 0.801 597 E CB -0.140 29.530 29.700 -0.049 0.000 0.750 597 E HN 0.389 nan 8.360 nan 0.000 0.452 598 L N 0.740 121.832 121.223 -0.218 0.000 2.056 598 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 598 L C 2.385 179.179 176.870 -0.127 0.000 1.078 598 L CA 1.154 55.847 54.840 -0.245 0.000 0.749 598 L CB -0.790 40.997 42.059 -0.452 0.000 0.901 598 L HN 0.236 nan 8.230 nan 0.000 0.433 599 L N -0.708 120.464 121.223 -0.085 0.000 2.012 599 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 599 L C 2.495 179.346 176.870 -0.032 0.000 1.073 599 L CA 1.627 56.445 54.840 -0.037 0.000 0.748 599 L CB -0.658 41.402 42.059 0.002 0.000 0.891 599 L HN -0.015 nan 8.230 nan 0.000 0.431 600 V N -0.462 119.435 119.914 -0.028 0.000 2.295 600 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 600 V C 2.578 178.656 176.094 -0.028 0.000 1.049 600 V CA 2.021 64.308 62.300 -0.022 0.000 1.024 600 V CB -0.527 31.288 31.823 -0.014 0.000 0.648 600 V HN 0.433 nan 8.190 nan 0.000 0.447 601 L N -1.054 120.146 121.223 -0.039 0.000 2.012 601 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 601 L C 2.443 179.293 176.870 -0.034 0.000 1.073 601 L CA 1.329 56.146 54.840 -0.037 0.000 0.748 601 L CB -0.562 41.466 42.059 -0.051 0.000 0.891 601 L HN 0.298 nan 8.230 nan 0.000 0.431 602 L N -0.602 120.596 121.223 -0.042 0.000 2.093 602 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 602 L C 2.610 179.464 176.870 -0.027 0.000 1.085 602 L CA 1.618 56.438 54.840 -0.034 0.000 0.755 602 L CB -0.852 41.184 42.059 -0.038 0.000 0.904 602 L HN 0.208 nan 8.230 nan 0.000 0.435 603 E N -0.741 119.441 120.200 -0.030 0.000 2.216 603 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 603 E C 1.926 178.508 176.600 -0.030 0.000 0.988 603 E CA 0.354 56.734 56.400 -0.034 0.000 0.834 603 E CB -0.258 29.421 29.700 -0.036 0.000 0.772 603 E HN 0.445 nan 8.360 nan 0.000 0.479 604 N N 1.205 119.892 118.700 -0.021 0.000 2.166 604 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 604 N C 1.790 177.296 175.510 -0.007 0.000 1.019 604 N CA 1.055 54.097 53.050 -0.013 0.000 0.856 604 N CB -0.183 38.299 38.487 -0.009 0.000 0.993 604 N HN 0.200 nan 8.380 nan 0.000 0.426 605 E N 1.085 121.280 120.200 -0.007 0.000 2.051 605 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 605 E C 1.789 178.397 176.600 0.013 0.000 0.991 605 E CA 1.094 57.495 56.400 0.002 0.000 0.799 605 E CB 0.095 29.793 29.700 -0.003 0.000 0.748 605 E HN 0.119 nan 8.360 nan 0.000 0.449 606 R N -0.256 120.245 120.500 0.001 0.000 2.120 606 R HA -0.048 4.291 4.340 -0.000 0.000 0.234 606 R C 2.331 178.634 176.300 0.005 0.000 1.123 606 R CA 1.612 57.716 56.100 0.007 0.000 0.975 606 R CB -0.875 29.409 30.300 -0.026 0.000 0.866 606 R HN 0.281 nan 8.270 nan 0.000 0.446 607 T N 2.026 116.562 114.554 -0.029 0.000 2.737 607 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 607 T C 2.078 176.749 174.700 -0.047 0.000 1.038 607 T CA 0.802 62.863 62.100 -0.065 0.000 1.144 607 T CB -0.150 68.674 68.868 -0.073 0.000 0.866 607 T HN 0.109 nan 8.240 nan 0.000 0.434 608 L N 1.141 122.379 121.223 0.025 0.000 2.012 608 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 608 L C 2.433 179.353 176.870 0.083 0.000 1.073 608 L CA 1.362 56.249 54.840 0.078 0.000 0.748 608 L CB -0.678 41.411 42.059 0.051 0.000 0.891 608 L HN 0.227 nan 8.230 nan 0.000 0.431 609 D N -0.503 119.957 120.400 0.101 0.000 2.264 609 D HA -0.188 4.451 4.640 -0.000 0.000 0.208 609 D C 1.880 178.283 176.300 0.172 0.000 0.966 609 D CA 0.992 55.106 54.000 0.189 0.000 0.864 609 D CB -0.035 40.901 40.800 0.226 0.000 0.933 609 D HN 0.246 nan 8.370 nan 0.000 0.499 610 F N 1.739 121.625 119.950 -0.105 0.000 2.163 610 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 610 F C 2.292 177.944 175.800 -0.246 0.000 1.094 610 F CA 1.420 59.290 58.000 -0.216 0.000 1.290 610 F CB -0.281 38.549 39.000 -0.284 0.000 1.017 610 F HN -0.014 nan 8.300 nan 0.000 0.483 611 H N -0.454 118.499 119.070 -0.194 0.000 2.321 611 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 611 H C 1.946 177.075 175.328 -0.331 0.000 1.087 611 H CA 1.687 57.561 56.048 -0.290 0.000 1.319 611 H CB -0.826 28.843 29.762 -0.155 0.000 1.379 611 H HN 0.290 nan 8.280 nan 0.000 0.501 612 D N 0.275 120.637 120.400 -0.063 0.000 2.116 612 D HA -0.153 4.486 4.640 -0.000 0.000 0.193 612 D C 2.455 178.620 176.300 -0.225 0.000 0.998 612 D CA 1.627 55.582 54.000 -0.074 0.000 0.836 612 D CB -0.138 40.726 40.800 0.107 0.000 0.951 612 D HN 0.188 nan 8.370 nan 0.000 0.449 613 S N -0.657 114.764 115.700 -0.465 0.000 2.368 613 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 613 S C 1.814 176.047 174.600 -0.613 0.000 1.030 613 S CA 1.249 58.902 58.200 -0.912 0.000 0.999 613 S CB -0.343 62.041 63.200 -1.361 0.000 0.844 613 S HN 0.249 nan 8.310 nan 0.000 0.459 614 N N 1.091 119.385 118.700 -0.676 0.000 2.166 614 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 614 N C 1.788 176.878 175.510 -0.700 0.000 1.019 614 N CA 1.365 53.964 53.050 -0.752 0.000 0.856 614 N CB -0.784 37.043 38.487 -1.100 0.000 0.993 614 N HN 0.302 nan 8.380 nan 0.000 0.426 615 V N 1.530 121.054 119.914 -0.650 0.000 2.270 615 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 615 V C 2.445 178.424 176.094 -0.192 0.000 1.043 615 V CA 1.521 63.566 62.300 -0.426 0.000 1.014 615 V CB -0.483 31.136 31.823 -0.340 0.000 0.645 615 V HN 0.241 nan 8.190 nan 0.000 0.447 616 K N 1.330 121.637 120.400 -0.155 0.000 2.044 616 K HA -0.218 4.101 4.320 -0.000 0.000 0.210 616 K C 1.751 178.415 176.600 0.107 0.000 1.049 616 K CA 2.140 58.460 56.287 0.055 0.000 0.927 616 K CB -0.572 31.972 32.500 0.073 0.000 0.713 616 K HN 0.453 nan 8.250 nan 0.000 0.443 617 N N 0.254 118.924 118.700 -0.050 0.000 2.331 617 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 617 N C 1.518 177.035 175.510 0.011 0.000 1.019 617 N CA 0.996 54.033 53.050 -0.023 0.000 0.881 617 N CB -0.262 38.162 38.487 -0.105 0.000 0.972 617 N HN 0.205 nan 8.380 nan 0.000 0.435 618 L N 0.123 121.331 121.223 -0.024 0.000 2.056 618 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 618 L C 2.136 179.079 176.870 0.121 0.000 1.078 618 L CA 1.423 56.271 54.840 0.012 0.000 0.749 618 L CB -0.941 41.075 42.059 -0.072 0.000 0.901 618 L HN 0.090 nan 8.230 nan 0.000 0.433 619 Y N 0.601 120.954 120.300 0.088 0.000 2.070 619 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 619 Y C 2.483 178.502 175.900 0.198 0.000 1.148 619 Y CA 2.191 60.427 58.100 0.226 0.000 1.125 619 Y CB -0.190 38.477 38.460 0.345 0.000 0.975 619 Y HN 0.247 nan 8.280 nan 0.000 0.492 620 E N 0.620 120.954 120.200 0.224 0.000 2.160 620 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 620 E C 2.119 178.707 176.600 -0.019 0.000 0.991 620 E CA 1.369 57.819 56.400 0.084 0.000 0.810 620 E CB -0.354 29.426 29.700 0.133 0.000 0.742 620 E HN 0.530 nan 8.360 nan 0.000 0.466 621 K N 0.810 121.208 120.400 -0.003 0.000 2.097 621 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 621 K C 2.045 178.598 176.600 -0.079 0.000 1.050 621 K CA 0.875 57.150 56.287 -0.019 0.000 0.938 621 K CB 0.198 32.708 32.500 0.017 0.000 0.718 621 K HN -0.058 nan 8.250 nan 0.000 0.442 622 V N 1.722 121.547 119.914 -0.148 0.000 2.323 622 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 622 V C 2.441 178.218 176.094 -0.529 0.000 1.041 622 V CA 1.768 63.876 62.300 -0.319 0.000 1.025 622 V CB -0.462 31.134 31.823 -0.379 0.000 0.656 622 V HN 0.397 nan 8.190 nan 0.000 0.451 623 K N 1.096 121.163 120.400 -0.555 0.000 2.059 623 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 623 K C 2.270 178.747 176.600 -0.205 0.000 1.050 623 K CA 2.279 58.338 56.287 -0.380 0.000 0.927 623 K CB -0.328 32.097 32.500 -0.126 0.000 0.714 623 K HN 0.615 nan 8.250 nan 0.000 0.447 624 S N -0.015 115.603 115.700 -0.138 0.000 2.474 624 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 624 S C 1.856 176.412 174.600 -0.073 0.000 0.997 624 S CA 0.693 58.843 58.200 -0.082 0.000 0.949 624 S CB 0.016 63.186 63.200 -0.050 0.000 0.766 624 S HN 0.396 nan 8.310 nan 0.000 0.517 625 Q N 0.415 120.162 119.800 -0.088 0.000 2.123 625 Q HA 0.198 4.537 4.340 -0.000 0.000 0.196 625 Q C 2.149 178.231 176.000 0.137 0.000 0.958 625 Q CA 0.943 56.764 55.803 0.029 0.000 0.841 625 Q CB -0.153 28.600 28.738 0.026 0.000 0.915 625 Q HN 0.575 nan 8.270 nan 0.000 0.455 626 L N 0.162 121.322 121.223 -0.105 0.000 2.007 626 L HA -0.119 4.220 4.340 -0.000 0.000 0.205 626 L C 1.091 178.033 176.870 0.120 0.000 1.073 626 L CA 0.953 55.744 54.840 -0.082 0.000 0.744 626 L CB -0.394 41.373 42.059 -0.487 0.000 0.898 626 L HN 0.161 nan 8.230 nan 0.000 0.435 627 K N -1.134 119.268 120.400 0.002 0.000 2.679 627 K HA -0.279 4.041 4.320 -0.000 0.000 0.152 627 K C 1.113 177.774 176.600 0.103 0.000 1.072 627 K CA 1.515 57.825 56.287 0.038 0.000 0.373 627 K CB -1.213 31.267 32.500 -0.034 0.000 0.710 627 K HN 0.134 nan 8.250 nan 0.000 0.730 628 N N 1.496 120.334 118.700 0.231 0.000 2.409 628 N HA -0.028 4.711 4.740 -0.000 0.000 0.179 628 N C 0.744 176.380 175.510 0.209 0.000 1.032 628 N CA 0.903 54.096 53.050 0.240 0.000 0.898 628 N CB -0.398 38.267 38.487 0.296 0.000 0.971 628 N HN 0.333 nan 8.380 nan 0.000 0.441 629 N N 0.479 119.296 118.700 0.195 0.000 2.551 629 N HA 0.163 4.903 4.740 -0.000 0.000 0.199 629 N C -0.041 175.382 175.510 -0.146 0.000 1.277 629 N CA -0.192 52.923 53.050 0.108 0.000 0.870 629 N CB 0.290 38.875 38.487 0.164 0.000 1.028 629 N HN 0.141 nan 8.380 nan 0.000 0.452 630 A N 1.052 123.617 122.820 -0.424 0.000 2.567 630 A HA 0.387 4.707 4.320 -0.000 0.000 0.291 630 A C -1.575 175.675 177.584 -0.556 0.000 1.048 630 A CA -1.033 50.577 52.037 -0.712 0.000 0.661 630 A CB 1.109 19.696 19.000 -0.689 0.000 1.288 630 A HN 0.197 nan 8.150 nan 0.000 0.424 631 K N 0.835 120.946 120.400 -0.482 0.000 2.316 631 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 631 K C -0.918 175.606 176.600 -0.126 0.000 0.934 631 K CA -0.557 55.622 56.287 -0.180 0.000 0.802 631 K CB 2.166 34.651 32.500 -0.025 0.000 1.171 631 K HN 0.564 nan 8.250 nan 0.000 0.426 632 E N 3.327 123.450 120.200 -0.128 0.000 2.081 632 E HA 0.038 4.387 4.350 -0.000 0.000 0.270 632 E C 0.578 177.081 176.600 -0.162 0.000 1.180 632 E CA -0.130 56.106 56.400 -0.273 0.000 0.926 632 E CB 0.137 29.721 29.700 -0.193 0.000 1.035 632 E HN 0.634 nan 8.360 nan 0.000 0.418 633 I N 0.075 120.549 120.570 -0.161 0.000 3.735 633 I HA 0.259 4.429 4.170 -0.000 0.000 0.310 633 I C 0.773 176.856 176.117 -0.055 0.000 1.270 633 I CA -0.065 61.195 61.300 -0.068 0.000 1.207 633 I CB -0.277 37.705 38.000 -0.030 0.000 1.013 633 I HN 0.487 nan 8.210 nan 0.000 0.452 634 G N 2.245 110.992 108.800 -0.088 0.000 2.699 634 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.686 634 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.686 634 G C 0.069 174.973 174.900 0.008 0.000 1.301 634 G CA -0.127 44.945 45.100 -0.046 0.000 0.816 634 G HN 0.729 nan 8.290 nan 0.000 0.595 635 N N -1.011 117.723 118.700 0.058 0.000 2.714 635 N HA 0.110 4.850 4.740 -0.000 0.000 0.250 635 N C 1.805 177.396 175.510 0.136 0.000 1.117 635 N CA 3.150 56.261 53.050 0.102 0.000 0.719 635 N CB -0.951 37.589 38.487 0.089 0.000 1.081 635 N HN 2.739 nan 8.380 nan 0.000 0.557 636 G N -2.530 106.356 108.800 0.143 0.000 2.148 636 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.254 636 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.254 636 G C 0.344 175.474 174.900 0.384 0.000 0.981 636 G CA 0.318 45.604 45.100 0.311 0.000 0.670 636 G HN 0.649 nan 8.290 nan 0.000 0.528 637 C N -0.288 119.087 119.300 0.125 0.000 2.397 637 C HA 0.860 5.320 4.460 -0.000 0.000 0.343 637 C C -0.026 174.860 174.990 -0.173 0.000 1.188 637 C CA -0.837 58.258 59.018 0.128 0.000 1.992 637 C CB 0.652 28.461 27.740 0.116 0.000 2.358 637 C HN 0.300 nan 8.230 nan 0.000 0.518 638 F N 0.989 120.982 119.950 0.071 0.000 2.507 638 F HA 0.443 4.970 4.527 -0.000 0.000 0.325 638 F C 0.222 175.968 175.800 -0.090 0.000 1.116 638 F CA -0.522 57.424 58.000 -0.089 0.000 0.930 638 F CB 1.107 39.955 39.000 -0.253 0.000 1.146 638 F HN 0.538 nan 8.300 nan 0.000 0.447 639 E N 3.175 123.376 120.200 0.001 0.000 2.092 639 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 639 E C -1.191 175.351 176.600 -0.096 0.000 0.919 639 E CA -0.647 55.775 56.400 0.038 0.000 0.760 639 E CB 0.756 30.485 29.700 0.049 0.000 1.106 639 E HN 0.355 nan 8.360 nan 0.000 0.408 640 F N 2.556 122.477 119.950 -0.049 0.000 2.471 640 F HA 0.059 4.586 4.527 -0.000 0.000 0.353 640 F C 0.872 176.734 175.800 0.102 0.000 1.113 640 F CA 0.288 58.260 58.000 -0.046 0.000 1.262 640 F CB 0.428 39.366 39.000 -0.103 0.000 1.146 640 F HN 0.623 nan 8.300 nan 0.000 0.578 641 Y N 0.437 120.936 120.300 0.332 0.000 2.466 641 Y HA 0.028 4.577 4.550 -0.000 0.000 0.272 641 Y C 0.851 176.923 175.900 0.286 0.000 1.169 641 Y CA -0.461 57.781 58.100 0.236 0.000 1.285 641 Y CB 0.045 38.606 38.460 0.167 0.000 1.078 641 Y HN 0.536 nan 8.280 nan 0.000 0.523 642 H N -2.145 117.117 119.070 0.319 0.000 2.931 642 H HA 0.428 4.984 4.556 -0.000 0.000 0.331 642 H C -1.018 174.396 175.328 0.142 0.000 1.273 642 H CA -1.384 54.783 56.048 0.198 0.000 1.171 642 H CB 0.813 30.677 29.762 0.169 0.000 1.898 642 H HN -0.277 nan 8.280 nan 0.000 0.562 643 K N 0.919 121.262 120.400 -0.095 0.000 2.297 643 K HA 0.239 4.558 4.320 -0.000 0.000 0.286 643 K C -0.645 175.697 176.600 -0.431 0.000 1.053 643 K CA -0.309 55.845 56.287 -0.220 0.000 0.940 643 K CB 0.517 32.973 32.500 -0.074 0.000 1.019 643 K HN 0.597 nan 8.250 nan 0.000 0.475 644 C N 6.071 125.056 119.300 -0.525 0.000 2.647 644 C HA 0.179 4.639 4.460 -0.000 0.000 0.273 644 C C -0.113 174.668 174.990 -0.349 0.000 1.088 644 C CA -0.902 57.772 59.018 -0.572 0.000 1.529 644 C CB -1.140 25.851 27.740 -1.248 0.000 1.810 644 C HN 0.863 nan 8.230 nan 0.000 0.422 645 D N 2.734 123.020 120.400 -0.189 0.000 2.384 645 D HA -0.012 4.627 4.640 -0.000 0.000 0.244 645 D C 1.002 177.254 176.300 -0.080 0.000 1.251 645 D CA -0.188 53.744 54.000 -0.114 0.000 0.961 645 D CB 0.523 41.281 40.800 -0.069 0.000 1.116 645 D HN 0.652 nan 8.370 nan 0.000 0.484 646 N N -0.256 118.424 118.700 -0.034 0.000 2.049 646 N HA -0.228 4.512 4.740 -0.000 0.000 0.198 646 N C 1.514 177.006 175.510 -0.030 0.000 1.030 646 N CA 1.150 54.196 53.050 -0.007 0.000 0.870 646 N CB -0.053 38.438 38.487 0.006 0.000 1.045 646 N HN 0.518 nan 8.380 nan 0.000 0.434 647 E N 0.756 120.940 120.200 -0.025 0.000 2.160 647 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 647 E C 2.047 178.641 176.600 -0.011 0.000 0.991 647 E CA 0.576 56.965 56.400 -0.018 0.000 0.810 647 E CB -0.219 29.474 29.700 -0.011 0.000 0.742 647 E HN 0.387 nan 8.360 nan 0.000 0.466 648 C N 0.101 119.391 119.300 -0.018 0.000 2.485 648 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 648 C C 2.566 177.551 174.990 -0.009 0.000 1.356 648 C CA 0.102 59.130 59.018 0.016 0.000 1.747 648 C CB -0.713 27.025 27.740 -0.004 0.000 2.001 648 C HN 0.361 nan 8.230 nan 0.000 0.501 649 M N 0.685 120.238 119.600 -0.079 0.000 2.086 649 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 649 M C 1.996 178.222 176.300 -0.124 0.000 1.067 649 M CA 1.675 56.909 55.300 -0.110 0.000 1.116 649 M CB -1.700 30.857 32.600 -0.072 0.000 1.348 649 M HN 0.407 nan 8.290 nan 0.000 0.407 650 E N 0.858 120.999 120.200 -0.099 0.000 2.209 650 E HA -0.135 4.214 4.350 -0.000 0.000 0.196 650 E C 1.936 178.500 176.600 -0.059 0.000 0.993 650 E CA 1.751 58.093 56.400 -0.097 0.000 0.819 650 E CB -0.157 29.507 29.700 -0.061 0.000 0.745 650 E HN 0.538 nan 8.360 nan 0.000 0.477 651 S N -1.354 114.346 115.700 -0.001 0.000 2.428 651 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 651 S C 1.995 176.639 174.600 0.072 0.000 1.014 651 S CA 0.986 59.223 58.200 0.062 0.000 0.957 651 S CB -0.279 63.004 63.200 0.137 0.000 0.784 651 S HN 0.121 nan 8.310 nan 0.000 0.499 652 V N 2.034 121.950 119.914 0.003 0.000 2.407 652 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 652 V C 2.865 178.841 176.094 -0.197 0.000 1.041 652 V CA 1.672 63.922 62.300 -0.082 0.000 1.040 652 V CB -0.748 30.982 31.823 -0.155 0.000 0.671 652 V HN 0.410 nan 8.190 nan 0.000 0.455 653 R N 1.900 122.188 120.500 -0.354 0.000 2.073 653 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 653 R C 1.638 177.878 176.300 -0.101 0.000 1.134 653 R CA 1.910 57.705 56.100 -0.508 0.000 0.952 653 R CB -0.484 29.526 30.300 -0.483 0.000 0.850 653 R HN 0.791 nan 8.270 nan 0.000 0.433 654 N N -0.307 118.364 118.700 -0.048 0.000 2.322 654 N HA 0.091 4.830 4.740 -0.000 0.000 0.216 654 N C 0.230 175.761 175.510 0.036 0.000 1.144 654 N CA 0.483 53.545 53.050 0.019 0.000 0.830 654 N CB 0.655 39.151 38.487 0.015 0.000 1.034 654 N HN 0.240 nan 8.380 nan 0.000 0.484 655 G N 0.214 109.037 108.800 0.038 0.000 2.395 655 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.300 655 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.300 655 G C 0.536 175.476 174.900 0.066 0.000 0.998 655 G CA 0.942 46.076 45.100 0.056 0.000 1.046 655 G HN 0.743 nan 8.290 nan 0.000 0.513 656 T N -3.525 111.077 114.554 0.081 0.000 3.170 656 T HA 0.303 4.652 4.350 -0.000 0.000 0.288 656 T C 0.607 175.370 174.700 0.105 0.000 0.992 656 T CA -0.130 62.013 62.100 0.071 0.000 0.909 656 T CB 0.221 69.116 68.868 0.044 0.000 1.133 656 T HN 0.835 nan 8.240 nan 0.000 0.530 657 Y N 3.636 123.949 120.300 0.022 0.000 2.815 657 Y HA 0.199 4.749 4.550 -0.000 0.000 0.346 657 Y C 0.217 176.159 175.900 0.070 0.000 1.267 657 Y CA -0.783 57.348 58.100 0.051 0.000 1.604 657 Y CB 0.047 38.545 38.460 0.063 0.000 1.218 657 Y HN 0.204 nan 8.280 nan 0.000 0.527 658 D N 7.179 127.346 120.400 -0.389 0.000 2.402 658 D HA -0.023 4.617 4.640 -0.000 0.000 0.235 658 D C 0.054 175.995 176.300 -0.597 0.000 1.226 658 D CA -0.116 53.678 54.000 -0.342 0.000 0.918 658 D CB -0.231 40.457 40.800 -0.187 0.000 1.043 658 D HN 0.613 nan 8.370 nan 0.000 0.506 659 Y N 0.000 119.955 120.300 -0.574 0.000 2.660 659 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 659 Y CA 0.000 57.840 58.100 -0.433 0.000 1.940 659 Y CB 0.000 38.364 38.460 -0.160 0.000 1.050 659 Y HN 0.000 nan 8.280 nan 0.000 0.758