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 1na8_1_A DATA FIRST_RESID 489 DATA SEQUENCE HHHHMELSLA SITVPLESIK PSNILPVTVY DQHGFRILFH FARDPLPGRS DATA SEQUENCE DVLVVVVSML STAPQPIRNI VFQSAVPKVM KVKLQPPSGM ELPAFNPIVH DATA SEQUENCE PSAITQVLLL ANPQKEKVRL RYKLTFTMGD QTYNEMGDVD QFPPPETWGS DATA SEQUENCE L 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 489 H HA 0.000 nan 4.556 nan 0.000 0.296 489 H C 0.000 175.350 175.328 0.037 0.000 0.993 489 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 489 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 490 H N 1.986 120.511 119.070 -0.908 0.000 2.422 490 H HA -0.057 4.499 4.556 -0.001 0.000 0.298 490 H C 1.333 176.482 175.328 -0.297 0.000 1.098 490 H CA 1.658 57.376 56.048 -0.549 0.000 1.315 490 H CB -0.614 28.749 29.762 -0.665 0.000 1.382 490 H HN 0.435 nan 8.280 nan 0.000 0.523 491 H N 0.395 119.055 119.070 -0.683 0.000 2.436 491 H HA -0.020 4.535 4.556 -0.001 0.000 0.294 491 H C 1.791 177.098 175.328 -0.034 0.000 1.048 491 H CA 1.192 57.045 56.048 -0.325 0.000 1.353 491 H CB -0.009 29.549 29.762 -0.341 0.000 1.414 491 H HN 0.539 nan 8.280 nan 0.000 0.536 492 H N -0.544 118.495 119.070 -0.051 0.000 2.436 492 H HA 0.048 4.603 4.556 -0.001 0.000 0.294 492 H C 2.339 177.674 175.328 0.010 0.000 1.048 492 H CA 0.602 56.651 56.048 0.001 0.000 1.353 492 H CB 0.029 29.808 29.762 0.030 0.000 1.414 492 H HN 0.207 nan 8.280 nan 0.000 0.536 493 M N -0.201 119.475 119.600 0.127 0.000 2.123 493 M HA -0.129 4.351 4.480 -0.001 0.000 0.263 493 M C 2.260 178.592 176.300 0.053 0.000 1.069 493 M CA 1.516 56.869 55.300 0.089 0.000 1.133 493 M CB -0.023 32.628 32.600 0.085 0.000 1.356 493 M HN 0.278 nan 8.290 nan 0.000 0.415 494 E N 0.917 121.134 120.200 0.029 0.000 2.058 494 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 494 E C 1.930 178.545 176.600 0.025 0.000 0.997 494 E CA 1.232 57.647 56.400 0.024 0.000 0.801 494 E CB -0.089 29.621 29.700 0.016 0.000 0.746 494 E HN 0.454 nan 8.360 nan 0.000 0.450 495 L N 0.767 121.999 121.223 0.015 0.000 2.083 495 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 495 L C 2.807 179.674 176.870 -0.005 0.000 1.083 495 L CA 1.447 56.279 54.840 -0.013 0.000 0.752 495 L CB -0.522 41.495 42.059 -0.070 0.000 0.899 495 L HN 0.270 nan 8.230 nan 0.000 0.433 496 S N -0.448 115.259 115.700 0.011 0.000 2.453 496 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 496 S C 1.792 176.406 174.600 0.023 0.000 1.005 496 S CA 0.651 58.863 58.200 0.020 0.000 0.949 496 S CB -0.292 62.933 63.200 0.042 0.000 0.774 496 S HN 0.409 nan 8.310 nan 0.000 0.510 497 L N 0.997 122.235 121.223 0.026 0.000 2.477 497 L HA 0.389 4.728 4.340 -0.001 0.000 0.220 497 L C 1.495 178.375 176.870 0.017 0.000 1.106 497 L CA 0.060 54.915 54.840 0.024 0.000 0.851 497 L CB -0.495 41.581 42.059 0.028 0.000 0.994 497 L HN 0.350 nan 8.230 nan 0.000 0.462 498 A N -0.536 122.292 122.820 0.014 0.000 2.466 498 A HA 0.294 4.613 4.320 -0.001 0.000 0.238 498 A C 1.366 178.955 177.584 0.008 0.000 1.074 498 A CA 0.598 52.641 52.037 0.011 0.000 0.774 498 A CB 0.393 19.398 19.000 0.009 0.000 1.015 498 A HN 0.369 nan 8.150 nan 0.000 0.498 499 S N -0.443 115.262 115.700 0.008 0.000 1.980 499 S HA -0.289 4.180 4.470 -0.001 0.000 0.219 499 S C 0.639 175.243 174.600 0.006 0.000 1.055 499 S CA 1.555 59.759 58.200 0.006 0.000 1.668 499 S CB -2.293 60.908 63.200 0.002 0.000 2.236 499 S HN 1.664 nan 8.310 nan 0.000 0.569 500 I N 3.560 124.134 120.570 0.006 0.000 2.919 500 I HA 0.166 4.335 4.170 -0.001 0.000 0.303 500 I C 0.200 176.320 176.117 0.005 0.000 1.221 500 I CA 1.443 62.746 61.300 0.005 0.000 1.444 500 I CB 0.400 38.404 38.000 0.007 0.000 1.331 500 I HN 0.311 nan 8.210 nan 0.000 0.572 501 T N 7.040 121.595 114.554 0.003 0.000 2.847 501 T HA 0.406 4.756 4.350 -0.001 0.000 0.291 501 T C -0.714 173.985 174.700 -0.002 0.000 0.998 501 T CA -0.417 61.684 62.100 0.001 0.000 0.967 501 T CB 1.011 69.879 68.868 0.001 0.000 0.954 501 T HN 0.290 nan 8.240 nan 0.000 0.441 502 V N 7.245 127.156 119.914 -0.005 0.000 2.334 502 V HA 0.286 4.405 4.120 -0.001 0.000 0.267 502 V C -2.099 173.987 176.094 -0.013 0.000 1.040 502 V CA -1.996 60.298 62.300 -0.009 0.000 0.866 502 V CB 0.602 32.417 31.823 -0.013 0.000 1.019 502 V HN 0.667 nan 8.190 nan 0.000 0.468 503 P HA 0.053 nan 4.420 nan 0.000 0.268 503 P C 0.830 178.117 177.300 -0.021 0.000 1.205 503 P CA -0.289 62.802 63.100 -0.014 0.000 0.771 503 P CB 0.803 32.496 31.700 -0.012 0.000 0.858 504 L N 4.249 125.457 121.223 -0.025 0.000 2.021 504 L HA -0.251 4.088 4.340 -0.001 0.000 0.215 504 L C 2.025 178.873 176.870 -0.037 0.000 1.074 504 L CA 2.091 56.910 54.840 -0.035 0.000 0.760 504 L CB -1.224 40.813 42.059 -0.037 0.000 0.889 504 L HN 0.535 nan 8.230 nan 0.000 0.433 505 E N -1.269 118.913 120.200 -0.030 0.000 2.333 505 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 505 E C 1.723 178.307 176.600 -0.026 0.000 1.007 505 E CA 1.136 57.519 56.400 -0.029 0.000 0.845 505 E CB -0.545 29.141 29.700 -0.024 0.000 0.766 505 E HN 0.662 nan 8.360 nan 0.000 0.507 506 S N 0.418 116.105 115.700 -0.022 0.000 2.575 506 S HA 0.152 4.621 4.470 -0.001 0.000 0.215 506 S C 0.782 175.371 174.600 -0.019 0.000 0.966 506 S CA -0.516 57.673 58.200 -0.017 0.000 0.911 506 S CB -0.373 62.820 63.200 -0.012 0.000 0.780 506 S HN 0.172 nan 8.310 nan 0.000 0.514 507 I N 1.695 122.249 120.570 -0.026 0.000 2.365 507 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 507 I C -0.300 175.800 176.117 -0.028 0.000 1.004 507 I CA -0.647 60.636 61.300 -0.028 0.000 1.311 507 I CB 1.282 39.258 38.000 -0.040 0.000 1.401 507 I HN -0.075 nan 8.210 nan 0.000 0.491 508 K N 7.368 127.758 120.400 -0.017 0.000 2.414 508 K HA 0.367 4.686 4.320 -0.001 0.000 0.251 508 K C -2.425 174.174 176.600 -0.002 0.000 1.037 508 K CA -1.479 54.801 56.287 -0.012 0.000 0.980 508 K CB 0.797 33.295 32.500 -0.002 0.000 1.280 508 K HN 0.255 nan 8.250 nan 0.000 0.451 509 P HA 0.057 nan 4.420 nan 0.000 0.271 509 P C -0.311 177.019 177.300 0.051 0.000 1.216 509 P CA -0.307 62.804 63.100 0.018 0.000 0.776 509 P CB 1.214 32.903 31.700 -0.019 0.000 0.881 510 S N 1.530 117.285 115.700 0.091 0.000 2.592 510 S HA 0.099 4.569 4.470 -0.001 0.000 0.271 510 S C 1.433 176.105 174.600 0.120 0.000 1.326 510 S CA -0.554 57.706 58.200 0.100 0.000 1.024 510 S CB -0.064 63.210 63.200 0.122 0.000 0.921 510 S HN 0.344 nan 8.310 nan 0.000 0.527 511 N N 1.694 120.450 118.700 0.094 0.000 2.571 511 N HA 0.002 4.741 4.740 -0.001 0.000 0.189 511 N C 0.225 175.794 175.510 0.098 0.000 1.154 511 N CA 0.294 53.398 53.050 0.089 0.000 0.907 511 N CB -0.262 38.261 38.487 0.061 0.000 0.977 511 N HN 0.466 nan 8.380 nan 0.000 0.449 512 I N 1.802 122.446 120.570 0.125 0.000 3.017 512 I HA -0.180 3.989 4.170 -0.001 0.000 0.310 512 I C 0.953 177.146 176.117 0.126 0.000 1.220 512 I CA -0.138 61.248 61.300 0.143 0.000 1.450 512 I CB -0.485 37.649 38.000 0.222 0.000 1.317 512 I HN 0.051 nan 8.210 nan 0.000 0.570 513 L N 9.205 130.479 121.223 0.085 0.000 2.417 513 L HA 0.429 4.768 4.340 -0.001 0.000 0.268 513 L C -2.072 174.758 176.870 -0.068 0.000 1.158 513 L CA -0.960 53.886 54.840 0.010 0.000 0.819 513 L CB 0.617 42.682 42.059 0.009 0.000 1.112 513 L HN 0.407 nan 8.230 nan 0.000 0.458 514 P HA 0.099 nan 4.420 nan 0.000 0.272 514 P C -1.152 175.992 177.300 -0.260 0.000 1.223 514 P CA -0.198 62.578 63.100 -0.540 0.000 0.784 514 P CB 1.058 32.233 31.700 -0.875 0.000 0.923 515 V N 2.510 122.279 119.914 -0.241 0.000 2.435 515 V HA 0.228 4.348 4.120 -0.001 0.000 0.290 515 V C 0.572 176.512 176.094 -0.256 0.000 1.030 515 V CA -0.205 61.997 62.300 -0.162 0.000 0.881 515 V CB 1.451 33.229 31.823 -0.075 0.000 0.983 515 V HN 0.530 nan 8.190 nan 0.000 0.445 516 T N 4.613 119.035 114.554 -0.220 0.000 2.727 516 T HA 0.223 4.573 4.350 -0.001 0.000 0.298 516 T C 0.943 175.477 174.700 -0.277 0.000 0.942 516 T CA -0.154 61.801 62.100 -0.243 0.000 0.997 516 T CB 1.243 70.004 68.868 -0.180 0.000 0.917 516 T HN 0.407 nan 8.240 nan 0.000 0.487 517 V N 3.139 122.809 119.914 -0.408 0.000 2.725 517 V HA 0.168 4.287 4.120 -0.001 0.000 0.247 517 V C 0.046 176.002 176.094 -0.229 0.000 1.058 517 V CA 0.751 62.786 62.300 -0.441 0.000 1.080 517 V CB -0.244 31.034 31.823 -0.908 0.000 0.713 517 V HN 0.840 nan 8.190 nan 0.000 0.465 518 Y N -0.296 119.774 120.300 -0.384 0.000 2.544 518 Y HA 0.586 5.136 4.550 -0.001 0.000 0.342 518 Y C -1.711 174.037 175.900 -0.254 0.000 1.062 518 Y CA -1.296 56.650 58.100 -0.256 0.000 1.023 518 Y CB 2.202 40.463 38.460 -0.332 0.000 1.308 518 Y HN 0.036 nan 8.280 nan 0.000 0.457 519 D N 3.907 123.877 120.400 -0.717 0.000 2.881 519 D HA 0.202 4.841 4.640 -0.001 0.000 0.238 519 D C -1.650 174.338 176.300 -0.520 0.000 1.368 519 D CA 0.015 53.734 54.000 -0.469 0.000 0.871 519 D CB 0.359 40.993 40.800 -0.276 0.000 1.516 519 D HN 0.683 nan 8.370 nan 0.000 0.544 520 Q N 0.712 120.162 119.800 -0.584 0.000 2.421 520 Q HA 0.360 4.699 4.340 -0.001 0.000 0.280 520 Q C 0.010 176.018 176.000 0.013 0.000 1.085 520 Q CA -0.867 54.729 55.803 -0.345 0.000 0.807 520 Q CB 1.980 30.497 28.738 -0.369 0.000 1.405 520 Q HN 0.371 nan 8.270 nan 0.000 0.419 521 H N -0.040 119.028 119.070 -0.002 0.000 3.010 521 H HA -0.250 4.306 4.556 -0.001 0.000 0.272 521 H C 0.793 176.140 175.328 0.032 0.000 1.151 521 H CA 1.229 57.295 56.048 0.031 0.000 1.159 521 H CB -1.226 28.561 29.762 0.041 0.000 1.295 521 H HN 1.118 nan 8.280 nan 0.000 0.344 522 G N -0.269 108.577 108.800 0.077 0.000 2.176 522 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.253 522 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.253 522 G C -0.152 174.828 174.900 0.135 0.000 0.979 522 G CA 0.248 45.383 45.100 0.058 0.000 0.641 522 G HN 0.427 nan 8.290 nan 0.000 0.530 523 F N 2.718 122.637 119.950 -0.051 0.000 2.404 523 F HA 0.793 5.319 4.527 -0.001 0.000 0.354 523 F C 0.467 176.259 175.800 -0.014 0.000 1.122 523 F CA -1.897 56.046 58.000 -0.095 0.000 1.080 523 F CB 0.767 39.589 39.000 -0.296 0.000 1.131 523 F HN 0.189 nan 8.300 nan 0.000 0.471 524 R N 5.960 126.301 120.500 -0.264 0.000 2.803 524 R HA 0.701 5.041 4.340 -0.001 0.000 0.276 524 R C -1.449 174.530 176.300 -0.534 0.000 0.978 524 R CA -0.974 54.918 56.100 -0.347 0.000 0.939 524 R CB 2.178 32.353 30.300 -0.210 0.000 1.179 524 R HN 0.373 nan 8.270 nan 0.000 0.472 525 I N 3.467 123.754 120.570 -0.471 0.000 2.406 525 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 525 I C -0.470 175.401 176.117 -0.409 0.000 0.999 525 I CA -0.529 60.457 61.300 -0.523 0.000 1.124 525 I CB 1.323 38.906 38.000 -0.694 0.000 1.289 525 I HN 0.478 nan 8.210 nan 0.000 0.441 526 L N 5.670 126.720 121.223 -0.289 0.000 2.333 526 L HA 0.583 4.922 4.340 -0.001 0.000 0.269 526 L C -0.834 176.035 176.870 -0.002 0.000 1.010 526 L CA -0.646 54.071 54.840 -0.204 0.000 0.818 526 L CB 2.362 44.356 42.059 -0.109 0.000 1.306 526 L HN 0.339 nan 8.230 nan 0.000 0.430 527 F N 0.174 119.879 119.950 -0.408 0.000 2.449 527 F HA 0.398 4.924 4.527 -0.000 0.000 0.342 527 F C -0.174 175.146 175.800 -0.799 0.000 1.127 527 F CA -0.825 56.847 58.000 -0.545 0.000 0.975 527 F CB 1.654 40.290 39.000 -0.606 0.000 1.146 527 F HN 0.481 nan 8.300 nan 0.000 0.444 528 H N 2.720 121.473 119.070 -0.528 0.000 2.529 528 H HA 0.473 5.029 4.556 -0.000 0.000 0.348 528 H C -1.045 173.904 175.328 -0.631 0.000 1.152 528 H CA -0.402 55.337 56.048 -0.515 0.000 1.202 528 H CB 1.691 31.311 29.762 -0.235 0.000 1.562 528 H HN 0.352 nan 8.280 nan 0.000 0.515 529 F N 0.801 120.780 119.950 0.048 0.000 2.492 529 F HA 0.750 5.277 4.527 -0.001 0.000 0.327 529 F C 0.210 175.996 175.800 -0.024 0.000 1.079 529 F CA -0.713 57.270 58.000 -0.028 0.000 0.967 529 F CB 1.658 40.639 39.000 -0.032 0.000 1.169 529 F HN 0.569 nan 8.300 nan 0.000 0.472 530 A N 2.077 124.966 122.820 0.115 0.000 2.606 530 A HA 0.648 4.967 4.320 -0.001 0.000 0.293 530 A C -1.119 176.461 177.584 -0.007 0.000 1.082 530 A CA -1.005 51.059 52.037 0.044 0.000 0.685 530 A CB 1.684 20.690 19.000 0.010 0.000 1.284 530 A HN 0.836 nan 8.150 nan 0.000 0.408 531 R N 0.993 121.500 120.500 0.012 0.000 2.594 531 R HA 0.179 4.519 4.340 -0.001 0.000 0.272 531 R C -0.937 175.363 176.300 0.000 0.000 1.074 531 R CA -0.264 55.844 56.100 0.014 0.000 1.105 531 R CB 0.596 30.922 30.300 0.042 0.000 1.008 531 R HN 0.689 nan 8.270 nan 0.000 0.472 532 D N 4.349 124.753 120.400 0.007 0.000 2.358 532 D HA 0.051 4.691 4.640 -0.001 0.000 0.258 532 D C -1.479 174.831 176.300 0.017 0.000 1.223 532 D CA -1.818 52.186 54.000 0.007 0.000 0.886 532 D CB 1.488 42.302 40.800 0.023 0.000 1.120 532 D HN 0.429 nan 8.370 nan 0.000 0.482 533 P HA 0.034 nan 4.420 nan 0.000 0.245 533 P C 0.285 177.593 177.300 0.012 0.000 1.212 533 P CA 0.259 63.365 63.100 0.010 0.000 0.774 533 P CB 0.318 32.019 31.700 0.002 0.000 0.999 534 L N 1.887 123.119 121.223 0.015 0.000 2.343 534 L HA 0.419 4.758 4.340 -0.001 0.000 0.275 534 L C -1.859 175.025 176.870 0.024 0.000 1.056 534 L CA -2.597 52.253 54.840 0.017 0.000 0.804 534 L CB 0.755 42.823 42.059 0.015 0.000 1.203 534 L HN -0.189 nan 8.230 nan 0.000 0.440 535 P HA 0.032 nan 4.420 nan 0.000 0.271 535 P C 0.553 177.872 177.300 0.031 0.000 1.233 535 P CA 0.138 63.253 63.100 0.025 0.000 0.789 535 P CB 0.618 32.330 31.700 0.020 0.000 0.951 536 G N 1.437 110.258 108.800 0.034 0.000 2.258 536 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.274 536 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.274 536 G C 0.480 175.410 174.900 0.050 0.000 1.021 536 G CA -0.039 45.084 45.100 0.039 0.000 0.798 536 G HN 0.575 nan 8.290 nan 0.000 0.507 537 R N 0.193 120.728 120.500 0.059 0.000 2.776 537 R HA 0.270 4.609 4.340 -0.001 0.000 0.391 537 R C 1.801 178.167 176.300 0.109 0.000 1.116 537 R CA 0.510 56.657 56.100 0.078 0.000 1.056 537 R CB 0.103 30.442 30.300 0.064 0.000 1.369 537 R HN 0.576 nan 8.270 nan 0.000 0.590 538 S N 0.112 115.875 115.700 0.105 0.000 2.469 538 S HA -0.145 4.325 4.470 -0.001 0.000 0.238 538 S C 1.130 175.853 174.600 0.205 0.000 0.998 538 S CA 1.296 59.577 58.200 0.135 0.000 0.957 538 S CB -0.036 63.217 63.200 0.088 0.000 0.764 538 S HN 0.353 nan 8.310 nan 0.000 0.514 539 D N 0.923 121.433 120.400 0.184 0.000 2.358 539 D HA 0.140 4.780 4.640 -0.001 0.000 0.224 539 D C -0.155 176.394 176.300 0.415 0.000 1.123 539 D CA -0.298 53.838 54.000 0.225 0.000 0.833 539 D CB 0.018 40.877 40.800 0.098 0.000 0.946 539 D HN 0.296 nan 8.370 nan 0.000 0.505 540 V N 1.291 121.428 119.914 0.371 0.000 2.495 540 V HA 0.340 4.460 4.120 -0.001 0.000 0.298 540 V C -0.573 175.524 176.094 0.005 0.000 1.031 540 V CA -1.057 61.382 62.300 0.231 0.000 0.871 540 V CB 1.856 33.740 31.823 0.102 0.000 0.988 540 V HN 0.144 nan 8.190 nan 0.000 0.432 541 L N 6.330 127.300 121.223 -0.421 0.000 2.307 541 L HA 0.675 5.014 4.340 -0.001 0.000 0.284 541 L C -0.388 176.265 176.870 -0.361 0.000 1.023 541 L CA 0.091 54.444 54.840 -0.812 0.000 0.810 541 L CB 1.781 42.760 42.059 -1.799 0.000 1.231 541 L HN 0.428 nan 8.230 nan 0.000 0.423 542 V N 5.820 125.595 119.914 -0.231 0.000 2.439 542 V HA 0.505 4.625 4.120 -0.001 0.000 0.282 542 V C -0.429 175.602 176.094 -0.106 0.000 1.039 542 V CA -0.505 61.717 62.300 -0.130 0.000 0.913 542 V CB 1.733 33.507 31.823 -0.081 0.000 0.983 542 V HN 0.547 nan 8.190 nan 0.000 0.460 543 V N 5.741 125.568 119.914 -0.145 0.000 2.409 543 V HA 0.339 4.459 4.120 -0.001 0.000 0.290 543 V C -0.299 175.630 176.094 -0.274 0.000 1.017 543 V CA -0.576 61.571 62.300 -0.254 0.000 0.841 543 V CB 2.016 33.602 31.823 -0.395 0.000 1.003 543 V HN 0.592 nan 8.190 nan 0.000 0.426 544 V N 6.188 125.961 119.914 -0.237 0.000 2.368 544 V HA 0.291 4.411 4.120 -0.001 0.000 0.266 544 V C 0.189 176.175 176.094 -0.181 0.000 1.045 544 V CA -0.445 61.751 62.300 -0.173 0.000 0.899 544 V CB 1.498 33.245 31.823 -0.126 0.000 1.006 544 V HN 0.600 nan 8.190 nan 0.000 0.470 545 V N 4.731 124.538 119.914 -0.179 0.000 2.432 545 V HA 0.313 4.432 4.120 -0.001 0.000 0.271 545 V C 0.516 176.541 176.094 -0.115 0.000 1.046 545 V CA 0.125 62.340 62.300 -0.141 0.000 0.945 545 V CB 1.395 33.103 31.823 -0.192 0.000 0.992 545 V HN 0.876 nan 8.190 nan 0.000 0.471 546 S N 6.607 122.249 115.700 -0.097 0.000 2.454 546 S HA 0.699 5.169 4.470 -0.001 0.000 0.306 546 S C -0.366 174.148 174.600 -0.144 0.000 1.100 546 S CA -0.625 57.520 58.200 -0.091 0.000 1.087 546 S CB 1.134 64.306 63.200 -0.046 0.000 1.019 546 S HN 0.661 nan 8.310 nan 0.000 0.480 547 M N 4.527 124.064 119.600 -0.106 0.000 2.190 547 M HA 0.531 5.010 4.480 -0.001 0.000 0.312 547 M C -1.359 174.959 176.300 0.029 0.000 0.990 547 M CA -0.392 54.841 55.300 -0.111 0.000 0.927 547 M CB 1.001 33.590 32.600 -0.018 0.000 1.571 547 M HN 0.321 nan 8.290 nan 0.000 0.427 548 L N 1.328 122.563 121.223 0.019 0.000 2.371 548 L HA 0.814 5.154 4.340 -0.001 0.000 0.262 548 L C -0.301 176.690 176.870 0.201 0.000 1.006 548 L CA -0.649 54.248 54.840 0.094 0.000 0.818 548 L CB 2.392 44.469 42.059 0.030 0.000 1.354 548 L HN 0.733 nan 8.230 nan 0.000 0.415 549 S N -0.931 114.882 115.700 0.188 0.000 2.546 549 S HA 0.472 4.941 4.470 -0.001 0.000 0.272 549 S C 0.003 174.708 174.600 0.174 0.000 1.140 549 S CA -0.159 58.154 58.200 0.187 0.000 0.920 549 S CB 1.562 64.846 63.200 0.139 0.000 1.083 549 S HN 0.749 nan 8.310 nan 0.000 0.476 550 T N 1.284 115.900 114.554 0.103 0.000 3.174 550 T HA 0.572 4.922 4.350 -0.001 0.000 0.269 550 T C 0.666 175.370 174.700 0.005 0.000 1.017 550 T CA 0.156 62.265 62.100 0.015 0.000 0.899 550 T CB 0.108 68.880 68.868 -0.158 0.000 1.077 550 T HN 0.830 nan 8.240 nan 0.000 0.552 551 A N 2.833 125.696 122.820 0.072 0.000 2.425 551 A HA 0.543 4.863 4.320 -0.001 0.000 0.242 551 A C -1.263 176.376 177.584 0.092 0.000 1.077 551 A CA -1.355 50.719 52.037 0.063 0.000 0.781 551 A CB 0.318 19.352 19.000 0.056 0.000 1.020 551 A HN 0.233 nan 8.150 nan 0.000 0.494 552 P HA 0.063 nan 4.420 nan 0.000 0.249 552 P C -0.270 177.075 177.300 0.074 0.000 1.229 552 P CA 0.803 63.954 63.100 0.085 0.000 0.788 552 P CB 0.221 31.957 31.700 0.060 0.000 1.072 553 Q N -0.071 119.768 119.800 0.065 0.000 2.433 553 Q HA 0.507 4.847 4.340 -0.001 0.000 0.279 553 Q C -2.792 173.228 176.000 0.034 0.000 1.105 553 Q CA -2.739 53.094 55.803 0.050 0.000 0.815 553 Q CB 1.086 29.857 28.738 0.056 0.000 1.403 553 Q HN -0.098 nan 8.270 nan 0.000 0.435 554 P HA 0.200 nan 4.420 nan 0.000 0.274 554 P C -0.886 176.401 177.300 -0.022 0.000 1.237 554 P CA -0.032 63.067 63.100 -0.001 0.000 0.793 554 P CB 0.641 32.342 31.700 0.003 0.000 0.977 555 I N 2.193 122.720 120.570 -0.072 0.000 2.389 555 I HA 0.400 4.570 4.170 -0.001 0.000 0.288 555 I C 0.523 176.598 176.117 -0.070 0.000 0.999 555 I CA -0.619 60.610 61.300 -0.118 0.000 1.129 555 I CB 1.561 39.321 38.000 -0.400 0.000 1.288 555 I HN 0.187 nan 8.210 nan 0.000 0.444 556 R N 4.515 125.013 120.500 -0.002 0.000 2.832 556 R HA 0.486 4.826 4.340 -0.001 0.000 0.271 556 R C -0.343 175.986 176.300 0.048 0.000 0.996 556 R CA -0.983 55.127 56.100 0.017 0.000 0.977 556 R CB 0.867 31.178 30.300 0.020 0.000 1.168 556 R HN 0.524 nan 8.270 nan 0.000 0.482 557 N N 0.996 119.724 118.700 0.046 0.000 2.688 557 N HA -0.203 4.537 4.740 -0.001 0.000 0.258 557 N C -0.930 174.640 175.510 0.100 0.000 1.016 557 N CA 0.825 53.911 53.050 0.061 0.000 0.747 557 N CB -1.071 37.444 38.487 0.047 0.000 0.895 557 N HN 0.520 nan 8.380 nan 0.000 0.543 558 I N 0.416 121.053 120.570 0.111 0.000 2.416 558 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 558 I C 0.630 176.855 176.117 0.180 0.000 1.051 558 I CA -0.235 61.170 61.300 0.176 0.000 1.375 558 I CB 1.043 39.143 38.000 0.166 0.000 1.407 558 I HN -0.161 nan 8.210 nan 0.000 0.516 559 V N 7.563 127.607 119.914 0.216 0.000 2.569 559 V HA 0.328 4.448 4.120 -0.001 0.000 0.301 559 V C -0.915 175.340 176.094 0.267 0.000 1.044 559 V CA -0.631 61.788 62.300 0.199 0.000 0.874 559 V CB 1.977 33.880 31.823 0.132 0.000 1.002 559 V HN 0.419 nan 8.190 nan 0.000 0.424 560 F N 4.600 124.614 119.950 0.107 0.000 2.444 560 F HA 0.706 5.233 4.527 -0.001 0.000 0.342 560 F C 0.037 175.907 175.800 0.116 0.000 1.121 560 F CA -0.022 58.043 58.000 0.108 0.000 0.997 560 F CB 1.559 40.605 39.000 0.077 0.000 1.130 560 F HN 0.505 nan 8.300 nan 0.000 0.454 561 Q N 2.741 122.268 119.800 -0.455 0.000 2.458 561 Q HA 0.734 5.074 4.340 -0.001 0.000 0.282 561 Q C -1.319 174.415 176.000 -0.444 0.000 1.106 561 Q CA -1.217 54.407 55.803 -0.299 0.000 0.814 561 Q CB 2.554 31.221 28.738 -0.118 0.000 1.425 561 Q HN 0.647 nan 8.270 nan 0.000 0.437 562 S N -0.262 115.333 115.700 -0.175 0.000 2.541 562 S HA 0.854 5.324 4.470 -0.001 0.000 0.271 562 S C -1.733 172.870 174.600 0.005 0.000 1.133 562 S CA -0.673 57.490 58.200 -0.061 0.000 0.876 562 S CB 1.884 65.119 63.200 0.057 0.000 1.105 562 S HN 0.656 nan 8.310 nan 0.000 0.470 563 A N 1.296 124.138 122.820 0.037 0.000 2.498 563 A HA 0.969 5.288 4.320 -0.001 0.000 0.298 563 A C -1.305 176.310 177.584 0.052 0.000 1.075 563 A CA -0.783 51.273 52.037 0.032 0.000 0.714 563 A CB 1.709 20.717 19.000 0.013 0.000 1.299 563 A HN 0.791 nan 8.150 nan 0.000 0.407 564 V N 1.184 121.120 119.914 0.037 0.000 3.147 564 V HA 0.642 4.761 4.120 -0.001 0.000 0.306 564 V C -2.635 173.473 176.094 0.023 0.000 1.209 564 V CA -1.770 60.550 62.300 0.034 0.000 1.023 564 V CB 2.471 34.309 31.823 0.026 0.000 1.059 564 V HN 0.886 nan 8.190 nan 0.000 0.435 565 P HA 0.225 nan 4.420 nan 0.000 0.268 565 P C 0.308 177.619 177.300 0.019 0.000 1.204 565 P CA -0.394 62.716 63.100 0.016 0.000 0.768 565 P CB 0.428 32.137 31.700 0.014 0.000 0.842 566 K N 1.947 122.354 120.400 0.013 0.000 2.259 566 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 566 K C 1.198 177.835 176.600 0.062 0.000 1.044 566 K CA 1.710 58.007 56.287 0.017 0.000 0.931 566 K CB -2.047 30.450 32.500 -0.006 0.000 0.726 566 K HN 0.278 nan 8.250 nan 0.000 0.467 567 V N 1.829 121.777 119.914 0.056 0.000 2.913 567 V HA -0.076 4.044 4.120 -0.001 0.000 0.260 567 V C 1.579 177.728 176.094 0.091 0.000 1.098 567 V CA 1.666 64.009 62.300 0.072 0.000 1.121 567 V CB -1.167 30.664 31.823 0.014 0.000 0.714 567 V HN 0.604 nan 8.190 nan 0.000 0.487 568 M N -1.863 117.780 119.600 0.072 0.000 2.704 568 M HA 0.689 5.169 4.480 -0.001 0.000 0.284 568 M C -1.484 174.856 176.300 0.066 0.000 1.275 568 M CA -0.931 54.415 55.300 0.078 0.000 0.811 568 M CB 2.644 35.285 32.600 0.067 0.000 1.741 568 M HN -0.325 nan 8.290 nan 0.000 0.458 569 K N 1.156 121.597 120.400 0.069 0.000 2.464 569 K HA 0.710 5.030 4.320 -0.001 0.000 0.253 569 K C -1.869 174.758 176.600 0.045 0.000 0.933 569 K CA -0.666 55.652 56.287 0.051 0.000 0.801 569 K CB 3.089 35.619 32.500 0.049 0.000 1.271 569 K HN 0.664 nan 8.250 nan 0.000 0.430 570 V N 1.836 121.770 119.914 0.034 0.000 2.769 570 V HA 0.559 4.678 4.120 -0.001 0.000 0.312 570 V C -1.146 174.964 176.094 0.027 0.000 1.061 570 V CA -0.662 61.655 62.300 0.029 0.000 0.931 570 V CB 1.852 33.696 31.823 0.034 0.000 1.010 570 V HN 0.735 nan 8.190 nan 0.000 0.433 571 K N 6.157 126.570 120.400 0.023 0.000 2.471 571 K HA 0.606 4.925 4.320 -0.001 0.000 0.252 571 K C -1.886 174.729 176.600 0.025 0.000 0.938 571 K CA -0.700 55.600 56.287 0.023 0.000 0.796 571 K CB 1.712 34.223 32.500 0.019 0.000 1.161 571 K HN 0.710 nan 8.250 nan 0.000 0.425 572 L N 3.990 125.234 121.223 0.034 0.000 2.307 572 L HA 0.401 4.740 4.340 -0.001 0.000 0.284 572 L C 0.041 176.933 176.870 0.037 0.000 1.023 572 L CA -0.974 53.893 54.840 0.045 0.000 0.810 572 L CB 1.783 43.886 42.059 0.072 0.000 1.231 572 L HN 0.638 nan 8.230 nan 0.000 0.423 573 Q N 2.786 122.604 119.800 0.030 0.000 2.260 573 Q HA 0.342 4.682 4.340 -0.001 0.000 0.238 573 Q C -2.250 173.771 176.000 0.034 0.000 0.948 573 Q CA -1.804 54.013 55.803 0.024 0.000 0.895 573 Q CB 0.980 29.724 28.738 0.011 0.000 1.218 573 Q HN 0.346 nan 8.270 nan 0.000 0.470 574 P HA -0.001 nan 4.420 nan 0.000 0.266 574 P C -2.386 174.937 177.300 0.038 0.000 1.195 574 P CA -0.690 62.432 63.100 0.036 0.000 0.768 574 P CB -0.108 31.608 31.700 0.027 0.000 0.838 575 P HA 0.004 nan 4.420 nan 0.000 0.272 575 P C 0.607 177.926 177.300 0.032 0.000 1.240 575 P CA -0.058 63.071 63.100 0.048 0.000 0.791 575 P CB 0.537 32.280 31.700 0.072 0.000 0.978 576 S N 0.018 115.732 115.700 0.022 0.000 2.423 576 S HA 0.146 4.616 4.470 -0.001 0.000 0.231 576 S C 1.085 175.697 174.600 0.021 0.000 1.014 576 S CA 0.734 58.943 58.200 0.015 0.000 0.965 576 S CB -0.715 62.488 63.200 0.005 0.000 0.785 576 S HN 0.823 nan 8.310 nan 0.000 0.495 577 G N -0.495 108.324 108.800 0.031 0.000 2.606 577 G HA2 0.600 4.560 3.960 -0.001 0.000 0.300 577 G HA3 0.600 4.560 3.960 -0.001 0.000 0.300 577 G C -0.582 174.346 174.900 0.047 0.000 1.360 577 G CA -0.693 44.427 45.100 0.033 0.000 0.783 577 G HN 0.146 nan 8.290 nan 0.000 0.484 578 M N 0.212 119.838 119.600 0.044 0.000 2.414 578 M HA 0.270 4.750 4.480 -0.001 0.000 0.393 578 M C -0.126 176.198 176.300 0.040 0.000 1.055 578 M CA 0.023 55.356 55.300 0.054 0.000 0.937 578 M CB 1.014 33.646 32.600 0.053 0.000 1.631 578 M HN 0.711 nan 8.290 nan 0.000 0.567 579 E N 0.674 120.889 120.200 0.025 0.000 2.390 579 E HA 0.741 5.091 4.350 -0.001 0.000 0.277 579 E C -1.633 174.966 176.600 -0.003 0.000 0.939 579 E CA -0.896 55.505 56.400 0.002 0.000 0.769 579 E CB 2.457 32.158 29.700 0.003 0.000 1.251 579 E HN 0.146 nan 8.360 nan 0.000 0.450 580 L N 1.649 122.855 121.223 -0.029 0.000 2.401 580 L HA 0.570 4.909 4.340 -0.001 0.000 0.266 580 L C -2.441 174.418 176.870 -0.020 0.000 0.991 580 L CA -2.206 52.624 54.840 -0.016 0.000 0.818 580 L CB 2.618 44.664 42.059 -0.022 0.000 1.321 580 L HN 0.526 nan 8.230 nan 0.000 0.413 581 P HA 0.252 nan 4.420 nan 0.000 0.279 581 P C -0.746 176.562 177.300 0.013 0.000 1.252 581 P CA -0.465 62.630 63.100 -0.007 0.000 0.811 581 P CB 1.165 32.850 31.700 -0.025 0.000 1.035 582 A N 2.083 124.916 122.820 0.021 0.000 2.507 582 A HA 0.108 4.427 4.320 -0.001 0.000 0.235 582 A C 0.057 177.691 177.584 0.084 0.000 1.070 582 A CA -0.193 51.882 52.037 0.063 0.000 0.768 582 A CB -0.699 18.334 19.000 0.056 0.000 1.011 582 A HN 0.538 nan 8.150 nan 0.000 0.502 583 F N 1.447 121.397 119.950 0.000 0.000 2.572 583 F HA 0.181 4.708 4.527 -0.000 0.000 0.370 583 F C 0.734 176.532 175.800 -0.003 0.000 1.103 583 F CA 1.044 59.045 58.000 0.002 0.000 1.286 583 F CB 0.249 39.254 39.000 0.008 0.000 1.105 583 F HN 0.660 nan 8.300 nan 0.000 0.583 584 N N 7.454 125.745 118.700 -0.682 0.000 2.581 584 N HA 0.292 5.032 4.740 -0.001 0.000 0.279 584 N C -2.156 172.997 175.510 -0.595 0.000 1.124 584 N CA -1.695 51.098 53.050 -0.428 0.000 0.833 584 N CB 1.685 40.021 38.487 -0.253 0.000 1.338 584 N HN 0.278 nan 8.380 nan 0.000 0.533 585 P HA -0.073 nan 4.420 nan 0.000 0.223 585 P C 1.252 178.467 177.300 -0.142 0.000 1.151 585 P CA 0.725 63.704 63.100 -0.202 0.000 0.787 585 P CB 0.471 32.204 31.700 0.055 0.000 0.788 586 I N -0.220 120.266 120.570 -0.140 0.000 2.361 586 I HA -0.119 4.051 4.170 -0.001 0.000 0.251 586 I C 1.534 177.575 176.117 -0.126 0.000 1.133 586 I CA 0.838 62.076 61.300 -0.103 0.000 1.413 586 I CB -0.497 37.448 38.000 -0.092 0.000 1.073 586 I HN -0.099 nan 8.210 nan 0.000 0.424 587 V N -1.994 117.803 119.914 -0.196 0.000 3.103 587 V HA 0.359 4.478 4.120 -0.001 0.000 0.318 587 V C 0.233 176.194 176.094 -0.221 0.000 1.114 587 V CA -1.007 61.153 62.300 -0.234 0.000 1.020 587 V CB 1.279 32.910 31.823 -0.320 0.000 1.085 587 V HN 0.268 nan 8.190 nan 0.000 0.446 588 H N 0.889 119.904 119.070 -0.093 0.000 2.852 588 H HA 0.431 4.987 4.556 -0.001 0.000 0.362 588 H C -2.394 172.877 175.328 -0.095 0.000 1.122 588 H CA -1.180 54.823 56.048 -0.074 0.000 1.419 588 H CB 0.509 30.245 29.762 -0.043 0.000 1.401 588 H HN 0.634 nan 8.280 nan 0.000 0.609 589 P HA 0.118 nan 4.420 nan 0.000 0.275 589 P C -0.558 176.864 177.300 0.203 0.000 1.266 589 P CA -0.599 62.566 63.100 0.108 0.000 0.793 589 P CB 0.885 32.669 31.700 0.139 0.000 1.074 590 S N -1.155 114.612 115.700 0.113 0.000 2.704 590 S HA 0.840 5.310 4.470 -0.001 0.000 0.305 590 S C -0.567 174.076 174.600 0.071 0.000 1.107 590 S CA -0.425 57.835 58.200 0.100 0.000 0.993 590 S CB 1.622 64.859 63.200 0.060 0.000 1.110 590 S HN 0.772 nan 8.310 nan 0.000 0.534 591 A N 0.942 123.791 122.820 0.050 0.000 2.589 591 A HA 0.735 5.054 4.320 -0.001 0.000 0.296 591 A C -1.496 176.103 177.584 0.024 0.000 1.062 591 A CA -0.574 51.482 52.037 0.032 0.000 0.686 591 A CB 0.787 19.788 19.000 0.002 0.000 1.282 591 A HN 0.694 nan 8.150 nan 0.000 0.404 592 I N 1.879 122.466 120.570 0.027 0.000 2.412 592 I HA 0.518 4.688 4.170 -0.001 0.000 0.296 592 I C 0.401 176.512 176.117 -0.009 0.000 0.987 592 I CA -0.316 60.996 61.300 0.021 0.000 1.180 592 I CB 2.354 40.384 38.000 0.050 0.000 1.340 592 I HN 0.816 nan 8.210 nan 0.000 0.455 593 T N 2.643 117.188 114.554 -0.015 0.000 2.885 593 T HA 0.573 4.923 4.350 -0.001 0.000 0.285 593 T C -0.753 173.934 174.700 -0.020 0.000 1.019 593 T CA -0.810 61.268 62.100 -0.036 0.000 1.010 593 T CB 2.159 70.998 68.868 -0.048 0.000 1.022 593 T HN 0.617 nan 8.240 nan 0.000 0.466 594 Q N 1.593 121.374 119.800 -0.032 0.000 2.263 594 Q HA 0.532 4.872 4.340 -0.001 0.000 0.262 594 Q C -1.813 174.167 176.000 -0.032 0.000 0.984 594 Q CA -0.759 55.042 55.803 -0.004 0.000 0.813 594 Q CB 2.182 30.951 28.738 0.052 0.000 1.299 594 Q HN 0.707 nan 8.270 nan 0.000 0.428 595 V N 4.880 124.778 119.914 -0.026 0.000 2.461 595 V HA 0.351 4.471 4.120 -0.001 0.000 0.275 595 V C -0.196 175.876 176.094 -0.036 0.000 1.047 595 V CA -0.362 61.910 62.300 -0.047 0.000 0.955 595 V CB 1.052 32.853 31.823 -0.035 0.000 0.988 595 V HN 0.700 nan 8.190 nan 0.000 0.471 596 L N 6.030 127.210 121.223 -0.072 0.000 2.334 596 L HA 0.651 4.991 4.340 -0.001 0.000 0.276 596 L C -0.708 176.122 176.870 -0.066 0.000 1.014 596 L CA -0.095 54.713 54.840 -0.054 0.000 0.815 596 L CB 1.669 43.673 42.059 -0.092 0.000 1.268 596 L HN 0.505 nan 8.230 nan 0.000 0.428 597 L N 5.098 126.297 121.223 -0.039 0.000 2.365 597 L HA 0.595 4.934 4.340 -0.001 0.000 0.273 597 L C -1.177 175.674 176.870 -0.032 0.000 1.000 597 L CA -0.715 54.099 54.840 -0.044 0.000 0.819 597 L CB 2.030 44.078 42.059 -0.017 0.000 1.284 597 L HN 0.437 nan 8.230 nan 0.000 0.418 598 L N 3.277 124.466 121.223 -0.057 0.000 2.415 598 L HA 0.737 5.076 4.340 -0.001 0.000 0.268 598 L C -0.404 176.521 176.870 0.092 0.000 0.984 598 L CA -0.084 54.748 54.840 -0.014 0.000 0.853 598 L CB 1.477 43.487 42.059 -0.080 0.000 1.215 598 L HN 0.658 nan 8.230 nan 0.000 0.419 599 A N 3.621 126.514 122.820 0.122 0.000 2.269 599 A HA 0.598 4.917 4.320 -0.001 0.000 0.302 599 A C -0.286 177.412 177.584 0.191 0.000 1.266 599 A CA -0.346 51.794 52.037 0.171 0.000 0.894 599 A CB 0.131 19.199 19.000 0.113 0.000 1.147 599 A HN 0.689 nan 8.150 nan 0.000 0.537 600 N N 4.066 122.908 118.700 0.238 0.000 2.790 600 N HA 0.286 5.026 4.740 -0.001 0.000 0.256 600 N C -2.082 173.431 175.510 0.006 0.000 1.409 600 N CA -1.986 51.125 53.050 0.102 0.000 0.799 600 N CB 1.446 39.960 38.487 0.045 0.000 1.170 600 N HN 0.247 nan 8.380 nan 0.000 0.507 601 P HA -0.137 nan 4.420 nan 0.000 0.217 601 P C 0.697 177.973 177.300 -0.041 0.000 1.150 601 P CA 1.200 64.308 63.100 0.013 0.000 0.832 601 P CB 0.481 32.213 31.700 0.053 0.000 0.787 602 Q N -0.307 119.462 119.800 -0.052 0.000 2.482 602 Q HA -0.002 4.337 4.340 -0.001 0.000 0.209 602 Q C 0.089 176.020 176.000 -0.115 0.000 0.961 602 Q CA 0.236 55.992 55.803 -0.080 0.000 0.945 602 Q CB -0.206 28.485 28.738 -0.079 0.000 1.012 602 Q HN 0.216 nan 8.270 nan 0.000 0.515 603 K N 1.118 121.420 120.400 -0.164 0.000 3.096 603 K HA -0.166 4.154 4.320 -0.001 0.000 0.266 603 K C -0.895 175.576 176.600 -0.216 0.000 1.043 603 K CA 0.780 56.908 56.287 -0.265 0.000 0.758 603 K CB -1.644 30.709 32.500 -0.244 0.000 1.260 603 K HN 0.456 nan 8.250 nan 0.000 0.481 604 E N 1.241 121.346 120.200 -0.160 0.000 2.313 604 E HA 0.148 4.497 4.350 -0.001 0.000 0.272 604 E C 0.367 176.906 176.600 -0.103 0.000 1.038 604 E CA -0.620 55.715 56.400 -0.107 0.000 0.863 604 E CB 1.267 30.928 29.700 -0.065 0.000 1.060 604 E HN 0.096 nan 8.360 nan 0.000 0.402 605 K N 1.331 121.694 120.400 -0.062 0.000 2.485 605 K HA 0.035 4.355 4.320 -0.001 0.000 0.277 605 K C -0.681 175.921 176.600 0.003 0.000 0.990 605 K CA -0.193 56.081 56.287 -0.021 0.000 0.994 605 K CB 0.522 33.028 32.500 0.010 0.000 0.906 605 K HN 0.187 nan 8.250 nan 0.000 0.488 606 V N 5.360 125.293 119.914 0.031 0.000 2.465 606 V HA 0.322 4.442 4.120 -0.001 0.000 0.279 606 V C -0.008 176.122 176.094 0.060 0.000 1.045 606 V CA -0.456 61.814 62.300 -0.050 0.000 0.938 606 V CB 1.063 32.686 31.823 -0.333 0.000 0.986 606 V HN 0.771 nan 8.190 nan 0.000 0.467 607 R N 4.714 125.246 120.500 0.053 0.000 2.468 607 R HA 0.586 4.925 4.340 -0.001 0.000 0.302 607 R C -1.223 175.172 176.300 0.157 0.000 1.041 607 R CA -0.554 55.641 56.100 0.158 0.000 0.899 607 R CB 2.018 32.384 30.300 0.110 0.000 1.167 607 R HN 0.657 nan 8.270 nan 0.000 0.483 608 L N 2.598 124.007 121.223 0.311 0.000 2.317 608 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 608 L C -0.538 176.498 176.870 0.277 0.000 1.024 608 L CA -0.841 54.183 54.840 0.306 0.000 0.810 608 L CB 1.477 43.848 42.059 0.519 0.000 1.240 608 L HN 0.518 nan 8.230 nan 0.000 0.427 609 R N 3.639 124.242 120.500 0.172 0.000 2.338 609 R HA 0.385 4.724 4.340 -0.001 0.000 0.317 609 R C -1.478 174.877 176.300 0.091 0.000 0.968 609 R CA -0.508 55.642 56.100 0.082 0.000 0.849 609 R CB 0.959 31.268 30.300 0.014 0.000 1.128 609 R HN 0.623 nan 8.270 nan 0.000 0.448 610 Y N 1.067 121.388 120.300 0.034 0.000 2.567 610 Y HA 0.653 5.203 4.550 -0.001 0.000 0.333 610 Y C -1.123 174.714 175.900 -0.105 0.000 1.106 610 Y CA -1.286 56.745 58.100 -0.115 0.000 1.157 610 Y CB 1.278 39.712 38.460 -0.044 0.000 1.277 610 Y HN 0.385 nan 8.280 nan 0.000 0.490 611 K N 2.130 122.561 120.400 0.051 0.000 2.468 611 K HA 0.655 4.975 4.320 -0.001 0.000 0.252 611 K C -2.436 174.258 176.600 0.157 0.000 0.932 611 K CA -0.874 55.455 56.287 0.071 0.000 0.794 611 K CB 2.006 34.495 32.500 -0.019 0.000 1.241 611 K HN 0.794 nan 8.250 nan 0.000 0.428 612 L N 2.394 123.774 121.223 0.262 0.000 2.409 612 L HA 0.541 4.881 4.340 -0.001 0.000 0.272 612 L C -1.507 175.522 176.870 0.265 0.000 0.980 612 L CA 0.126 55.143 54.840 0.296 0.000 0.826 612 L CB 2.328 44.543 42.059 0.260 0.000 1.268 612 L HN 0.602 nan 8.230 nan 0.000 0.407 613 T N 5.877 120.592 114.554 0.267 0.000 2.792 613 T HA 0.750 5.099 4.350 -0.001 0.000 0.280 613 T C -0.984 173.902 174.700 0.311 0.000 0.990 613 T CA -0.139 62.079 62.100 0.198 0.000 0.960 613 T CB 0.636 69.573 68.868 0.114 0.000 0.939 613 T HN 0.453 nan 8.240 nan 0.000 0.439 614 F N -0.629 119.385 119.950 0.107 0.000 2.654 614 F HA 0.763 5.290 4.527 -0.001 0.000 0.308 614 F C -0.918 174.931 175.800 0.082 0.000 1.108 614 F CA -0.991 57.037 58.000 0.047 0.000 0.957 614 F CB 1.225 40.187 39.000 -0.063 0.000 1.309 614 F HN 0.279 nan 8.300 nan 0.000 0.446 615 T N 4.239 118.882 114.554 0.149 0.000 2.786 615 T HA 0.495 4.845 4.350 -0.001 0.000 0.283 615 T C -0.629 174.166 174.700 0.157 0.000 0.992 615 T CA -0.443 61.703 62.100 0.076 0.000 0.954 615 T CB 1.031 69.916 68.868 0.029 0.000 0.934 615 T HN 0.617 nan 8.240 nan 0.000 0.440 616 M N 3.227 122.948 119.600 0.201 0.000 2.078 616 M HA 0.398 4.878 4.480 -0.001 0.000 0.320 616 M C 1.168 177.548 176.300 0.132 0.000 0.969 616 M CA -0.017 55.399 55.300 0.194 0.000 0.929 616 M CB 1.181 33.947 32.600 0.277 0.000 1.504 616 M HN 0.992 nan 8.290 nan 0.000 0.419 617 G N 3.829 112.676 108.800 0.078 0.000 5.059 617 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.336 617 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.336 617 G C 0.338 175.256 174.900 0.029 0.000 1.364 617 G CA 1.208 46.340 45.100 0.053 0.000 1.020 617 G HN 0.698 nan 8.290 nan 0.000 0.807 618 D N -0.015 120.395 120.400 0.018 0.000 2.640 618 D HA 0.312 4.951 4.640 -0.001 0.000 0.282 618 D C -0.022 176.239 176.300 -0.064 0.000 1.558 618 D CA 0.271 54.261 54.000 -0.017 0.000 0.820 618 D CB 0.248 41.041 40.800 -0.012 0.000 1.243 618 D HN 0.488 nan 8.370 nan 0.000 0.456 619 Q N 0.321 120.061 119.800 -0.100 0.000 2.337 619 Q HA 0.475 4.814 4.340 -0.001 0.000 0.270 619 Q C -1.168 174.638 176.000 -0.322 0.000 1.043 619 Q CA -0.587 55.058 55.803 -0.263 0.000 0.794 619 Q CB 1.689 30.168 28.738 -0.431 0.000 1.281 619 Q HN -0.021 nan 8.270 nan 0.000 0.446 620 T N 3.776 118.135 114.554 -0.325 0.000 2.744 620 T HA 0.346 4.696 4.350 -0.001 0.000 0.291 620 T C -1.057 173.365 174.700 -0.463 0.000 0.957 620 T CA -0.069 61.856 62.100 -0.293 0.000 1.002 620 T CB 0.040 68.811 68.868 -0.161 0.000 0.919 620 T HN 0.326 nan 8.240 nan 0.000 0.468 621 Y N 2.350 122.338 120.300 -0.519 0.000 2.320 621 Y HA 0.375 4.925 4.550 -0.001 0.000 0.324 621 Y C 1.119 176.816 175.900 -0.339 0.000 1.190 621 Y CA -0.829 56.957 58.100 -0.524 0.000 1.215 621 Y CB 0.896 38.737 38.460 -1.032 0.000 1.221 621 Y HN 0.478 nan 8.280 nan 0.000 0.486 622 N N 3.217 121.911 118.700 -0.010 0.000 2.664 622 N HA 0.140 4.879 4.740 -0.001 0.000 0.257 622 N C -1.153 174.426 175.510 0.115 0.000 1.108 622 N CA -0.389 52.684 53.050 0.039 0.000 0.822 622 N CB 1.177 39.667 38.487 0.005 0.000 1.199 622 N HN 0.661 nan 8.380 nan 0.000 0.529 623 E N 1.927 122.237 120.200 0.183 0.000 2.250 623 E HA 0.570 4.919 4.350 -0.001 0.000 0.265 623 E C 0.409 177.111 176.600 0.170 0.000 1.033 623 E CA -0.421 56.128 56.400 0.249 0.000 0.888 623 E CB 2.053 31.988 29.700 0.391 0.000 1.151 623 E HN 0.473 nan 8.360 nan 0.000 0.412 624 M N -1.477 118.164 119.600 0.068 0.000 2.578 624 M HA 0.816 5.295 4.480 -0.001 0.000 0.276 624 M C -0.361 175.649 176.300 -0.483 0.000 1.245 624 M CA -0.882 54.283 55.300 -0.226 0.000 0.871 624 M CB 2.614 35.136 32.600 -0.129 0.000 1.722 624 M HN 0.537 nan 8.290 nan 0.000 0.473 625 G N 0.471 108.660 108.800 -1.019 0.000 2.428 625 G HA2 0.577 4.537 3.960 -0.001 0.000 0.304 625 G HA3 0.577 4.537 3.960 -0.001 0.000 0.304 625 G C -2.616 171.996 174.900 -0.481 0.000 1.303 625 G CA -0.544 44.135 45.100 -0.702 0.000 0.825 625 G HN 0.698 nan 8.290 nan 0.000 0.484 626 D N -1.308 119.048 120.400 -0.075 0.000 2.527 626 D HA 0.699 5.338 4.640 -0.001 0.000 0.233 626 D C -0.632 175.797 176.300 0.214 0.000 1.063 626 D CA -0.179 53.877 54.000 0.093 0.000 0.880 626 D CB 2.535 43.375 40.800 0.067 0.000 1.457 626 D HN 0.312 nan 8.370 nan 0.000 0.475 627 V N 1.017 121.096 119.914 0.275 0.000 2.841 627 V HA 0.458 4.577 4.120 -0.001 0.000 0.310 627 V C -0.748 175.567 176.094 0.368 0.000 1.090 627 V CA -0.729 61.716 62.300 0.242 0.000 0.930 627 V CB 2.130 34.102 31.823 0.248 0.000 1.014 627 V HN 0.835 nan 8.190 nan 0.000 0.425 628 D N 0.946 121.484 120.400 0.230 0.000 2.557 628 D HA 0.019 4.659 4.640 -0.001 0.000 0.317 628 D C 0.378 176.817 176.300 0.232 0.000 1.403 628 D CA -0.230 53.987 54.000 0.363 0.000 0.886 628 D CB 0.046 40.989 40.800 0.238 0.000 1.363 628 D HN 0.396 nan 8.370 nan 0.000 0.458 629 Q N 0.461 120.264 119.800 0.005 0.000 2.938 629 Q HA 0.301 4.641 4.340 -0.001 0.000 0.343 629 Q C -0.938 174.979 176.000 -0.139 0.000 1.185 629 Q CA -0.136 55.651 55.803 -0.027 0.000 0.939 629 Q CB -0.200 28.518 28.738 -0.033 0.000 1.480 629 Q HN 0.250 nan 8.270 nan 0.000 0.442 630 F N 0.620 120.591 119.950 0.036 0.000 2.377 630 F HA 0.377 4.903 4.527 -0.001 0.000 0.328 630 F C -1.612 174.074 175.800 -0.190 0.000 1.094 630 F CA -2.711 55.195 58.000 -0.158 0.000 1.093 630 F CB 0.412 39.450 39.000 0.062 0.000 1.214 630 F HN 0.146 nan 8.300 nan 0.000 0.518 631 P HA 0.147 nan 4.420 nan 0.000 0.271 631 P C -2.624 174.844 177.300 0.281 0.000 1.218 631 P CA -1.111 61.994 63.100 0.008 0.000 0.780 631 P CB -0.088 31.566 31.700 -0.078 0.000 0.901 632 P HA 0.038 nan 4.420 nan 0.000 0.264 632 P C -1.863 175.318 177.300 -0.199 0.000 1.193 632 P CA -0.859 62.243 63.100 0.004 0.000 0.763 632 P CB -0.413 31.276 31.700 -0.019 0.000 0.810 633 P HA -0.220 nan 4.420 nan 0.000 0.217 633 P C 0.971 177.810 177.300 -0.767 0.000 1.148 633 P CA 1.547 63.808 63.100 -1.398 0.000 0.834 633 P CB -0.021 31.074 31.700 -1.008 0.000 0.783 634 E N -1.368 118.621 120.200 -0.352 0.000 2.268 634 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 634 E C 1.846 178.410 176.600 -0.060 0.000 0.995 634 E CA 1.691 57.990 56.400 -0.170 0.000 0.836 634 E CB -1.066 28.569 29.700 -0.108 0.000 0.763 634 E HN 0.438 nan 8.360 nan 0.000 0.491 635 T N -3.027 111.525 114.554 -0.004 0.000 3.054 635 T HA -0.082 4.268 4.350 -0.001 0.000 0.259 635 T C 1.234 176.076 174.700 0.236 0.000 1.092 635 T CA -0.030 62.135 62.100 0.108 0.000 1.121 635 T CB -0.330 68.614 68.868 0.127 0.000 0.912 635 T HN 0.102 nan 8.240 nan 0.000 0.489 636 W N 2.622 123.923 121.300 0.002 0.000 2.256 636 W HA -0.060 4.600 4.660 -0.000 0.000 0.311 636 W C 2.503 179.035 176.519 0.021 0.000 1.258 636 W CA 0.916 58.269 57.345 0.013 0.000 1.269 636 W CB -1.424 28.043 29.460 0.011 0.000 1.134 636 W HN 0.473 nan 8.180 nan 0.000 0.518 637 G N -1.350 107.595 108.800 0.242 0.000 2.848 637 G HA2 0.004 3.964 3.960 -0.001 0.000 0.208 637 G HA3 0.004 3.964 3.960 -0.001 0.000 0.208 637 G C 0.955 175.916 174.900 0.102 0.000 1.152 637 G CA 0.878 46.065 45.100 0.145 0.000 0.789 637 G HN 0.276 nan 8.290 nan 0.000 0.531 638 S N -0.434 115.330 115.700 0.106 0.000 2.730 638 S HA 0.422 4.892 4.470 -0.001 0.000 0.244 638 S C 0.681 175.327 174.600 0.075 0.000 1.022 638 S CA -0.618 57.628 58.200 0.076 0.000 1.014 638 S CB 0.139 63.376 63.200 0.062 0.000 0.963 638 S HN 0.144 nan 8.310 nan 0.000 0.540 639 L N 0.000 121.276 121.223 0.089 0.000 2.949 639 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 639 L CA 0.000 54.888 54.840 0.081 0.000 0.813 639 L CB 0.000 42.110 42.059 0.084 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502