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 3a8p_1_C DATA FIRST_RESID 504 DATA SEQUENCE VVRKAGWLFF KPLVTLQKER KLELVARRKW KQYWVTLKGC TLLFYETYXX DATA SEQUENCE XXXXXXXAPR CALFAEDSIV QSVPEHPKKE HVFCLSNSCG DVYLFQATSQ DATA SEQUENCE TDLENWVTAI HSACASLFAK KHGKEDTVRL LKSQTRSLLQ KIDMDSKMKK DATA SEQUENCE MAELQLSVVS DPKNRKAIEN QIRQWEQNLE KFHMDLFRMR CYLASLQGGE DATA SEQUENCE LPNPKSLLAA TSRPSKLALG RLGVLSVSSF HALVCSRD 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 504 V HA 0.000 nan 4.120 nan 0.000 0.244 504 V C 0.000 176.081 176.094 -0.021 0.000 1.182 504 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 504 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 505 V N 7.528 127.429 119.914 -0.022 0.000 2.475 505 V HA 0.164 4.309 4.120 0.041 0.000 0.292 505 V C 1.526 177.579 176.094 -0.068 0.000 1.003 505 V CA 1.192 63.469 62.300 -0.038 0.000 1.120 505 V CB 0.702 32.510 31.823 -0.025 0.000 0.937 505 V HN 0.959 nan 8.190 nan 0.000 0.476 506 R N 3.406 123.850 120.500 -0.093 0.000 2.223 506 R HA 0.153 4.517 4.340 0.041 0.000 0.198 506 R C 0.493 176.665 176.300 -0.212 0.000 0.984 506 R CA 0.463 56.487 56.100 -0.126 0.000 1.018 506 R CB 0.336 30.569 30.300 -0.111 0.000 0.945 506 R HN 0.592 nan 8.270 nan 0.000 0.479 507 K N -0.283 119.956 120.400 -0.268 0.000 2.569 507 K HA 0.499 4.844 4.320 0.041 0.000 0.259 507 K C -2.160 174.162 176.600 -0.464 0.000 0.932 507 K CA -0.326 55.666 56.287 -0.492 0.000 0.833 507 K CB 2.113 34.117 32.500 -0.827 0.000 1.340 507 K HN 0.100 nan 8.250 nan 0.000 0.429 508 A N 1.550 124.084 122.820 -0.478 0.000 2.587 508 A HA 0.975 5.320 4.320 0.041 0.000 0.293 508 A C -0.649 176.593 177.584 -0.569 0.000 1.087 508 A CA -0.286 51.481 52.037 -0.449 0.000 0.692 508 A CB 1.677 20.536 19.000 -0.235 0.000 1.291 508 A HN 1.284 nan 8.150 nan 0.000 0.407 509 G N -1.277 106.864 108.800 -1.098 0.000 2.336 509 G HA2 0.402 4.387 3.960 0.041 0.000 0.300 509 G HA3 0.402 4.387 3.960 0.041 0.000 0.300 509 G C -1.662 172.894 174.900 -0.573 0.000 1.375 509 G CA -0.861 43.768 45.100 -0.785 0.000 0.885 509 G HN 0.901 nan 8.290 nan 0.000 0.599 510 W N -0.161 121.187 121.300 0.079 0.000 2.238 510 W HA 0.690 5.372 4.660 0.037 0.000 0.321 510 W C 0.478 177.047 176.519 0.082 0.000 1.293 510 W CA -0.223 57.221 57.345 0.165 0.000 1.204 510 W CB 1.003 30.605 29.460 0.236 0.000 1.167 510 W HN 0.343 nan 8.180 nan 0.000 0.553 511 L N 3.096 124.486 121.223 0.279 0.000 2.472 511 L HA 0.420 4.785 4.340 0.041 0.000 0.260 511 L C -0.944 176.079 176.870 0.255 0.000 0.963 511 L CA -1.079 53.887 54.840 0.211 0.000 0.829 511 L CB 1.631 43.681 42.059 -0.015 0.000 1.348 511 L HN 0.195 nan 8.230 nan 0.000 0.408 512 F N 2.203 122.354 119.950 0.336 0.000 2.396 512 F HA 0.454 5.005 4.527 0.039 0.000 0.343 512 F C -0.111 176.046 175.800 0.596 0.000 1.104 512 F CA 0.061 58.313 58.000 0.421 0.000 1.161 512 F CB 1.297 40.414 39.000 0.196 0.000 1.146 512 F HN 0.195 nan 8.300 nan 0.000 0.522 513 F N 4.350 124.655 119.950 0.591 0.000 2.563 513 F HA 0.618 5.169 4.527 0.039 0.000 0.316 513 F C -1.153 174.667 175.800 0.034 0.000 1.076 513 F CA -1.042 57.083 58.000 0.207 0.000 0.921 513 F CB 1.564 40.729 39.000 0.274 0.000 1.209 513 F HN 0.388 nan 8.300 nan 0.000 0.462 514 K N 7.313 126.851 120.400 -1.437 0.000 2.606 514 K HA 0.340 4.684 4.320 0.041 0.000 0.259 514 K C -3.275 172.603 176.600 -1.203 0.000 1.001 514 K CA -1.682 53.808 56.287 -1.328 0.000 0.881 514 K CB 2.147 33.740 32.500 -1.512 0.000 1.288 514 K HN 0.336 nan 8.250 nan 0.000 0.452 515 P HA 0.032 nan 4.420 nan 0.000 0.271 515 P C -0.436 176.609 177.300 -0.426 0.000 1.218 515 P CA -0.444 62.371 63.100 -0.474 0.000 0.780 515 P CB 1.363 32.929 31.700 -0.222 0.000 0.901 516 L N 3.941 124.938 121.223 -0.376 0.000 2.666 516 L HA 0.294 4.659 4.340 0.041 0.000 0.184 516 L C 0.019 176.753 176.870 -0.226 0.000 1.092 516 L CA 1.123 55.794 54.840 -0.281 0.000 0.857 516 L CB 0.374 42.297 42.059 -0.227 0.000 1.281 516 L HN 0.095 nan 8.230 nan 0.000 0.489 517 V N -0.336 119.425 119.914 -0.255 0.000 2.735 517 V HA 0.667 4.812 4.120 0.041 0.000 0.310 517 V C -0.444 175.511 176.094 -0.232 0.000 1.061 517 V CA -0.274 61.909 62.300 -0.196 0.000 0.913 517 V CB 1.664 33.403 31.823 -0.140 0.000 1.005 517 V HN 0.286 nan 8.190 nan 0.000 0.428 518 T N 3.544 118.002 114.554 -0.159 0.000 2.864 518 T HA 0.612 4.987 4.350 0.041 0.000 0.299 518 T C -1.299 173.349 174.700 -0.086 0.000 1.166 518 T CA -0.480 61.539 62.100 -0.135 0.000 1.007 518 T CB 1.460 70.262 68.868 -0.110 0.000 1.219 518 T HN 0.473 nan 8.240 nan 0.000 0.506 519 L N 3.426 124.610 121.223 -0.065 0.000 2.331 519 L HA 0.460 4.825 4.340 0.041 0.000 0.278 519 L C 0.453 177.301 176.870 -0.037 0.000 1.106 519 L CA -0.379 54.434 54.840 -0.046 0.000 0.824 519 L CB 1.474 43.511 42.059 -0.036 0.000 1.142 519 L HN 0.710 nan 8.230 nan 0.000 0.443 520 Q N 2.661 122.442 119.800 -0.033 0.000 2.665 520 Q HA 0.220 4.585 4.340 0.041 0.000 0.176 520 Q C -0.635 175.352 176.000 -0.021 0.000 1.025 520 Q CA -0.472 55.315 55.803 -0.027 0.000 0.953 520 Q CB 0.545 29.266 28.738 -0.028 0.000 2.143 520 Q HN 0.231 nan 8.270 nan 0.000 0.464 521 K N 1.571 121.960 120.400 -0.019 0.000 2.402 521 K HA 0.047 4.392 4.320 0.041 0.000 0.279 521 K C -1.197 175.394 176.600 -0.016 0.000 1.082 521 K CA 0.839 57.116 56.287 -0.016 0.000 1.080 521 K CB -0.535 31.956 32.500 -0.015 0.000 0.899 521 K HN 0.577 nan 8.250 nan 0.000 0.469 522 E N 3.925 124.116 120.200 -0.015 0.000 2.442 522 E HA -0.242 4.133 4.350 0.041 0.000 0.177 522 E C -1.102 175.489 176.600 -0.015 0.000 1.505 522 E CA 0.938 57.329 56.400 -0.014 0.000 0.662 522 E CB -1.085 28.607 29.700 -0.013 0.000 1.117 522 E HN 0.744 nan 8.360 nan 0.000 0.375 523 R N -0.584 119.906 120.500 -0.016 0.000 3.251 523 R HA -0.263 4.102 4.340 0.041 0.000 0.249 523 R C -0.455 175.835 176.300 -0.017 0.000 0.949 523 R CA 1.327 57.416 56.100 -0.017 0.000 0.645 523 R CB -1.027 29.264 30.300 -0.015 0.000 1.065 523 R HN 0.276 nan 8.270 nan 0.000 0.452 524 K N 1.427 121.815 120.400 -0.020 0.000 2.449 524 K HA 0.329 4.673 4.320 0.041 0.000 0.257 524 K C -0.430 176.154 176.600 -0.028 0.000 0.989 524 K CA -0.539 55.736 56.287 -0.021 0.000 0.916 524 K CB 0.851 33.339 32.500 -0.020 0.000 1.136 524 K HN 0.186 nan 8.250 nan 0.000 0.439 525 L N 4.587 125.794 121.223 -0.027 0.000 2.416 525 L HA 0.341 4.706 4.340 0.041 0.000 0.272 525 L C 0.215 177.061 176.870 -0.039 0.000 1.161 525 L CA 0.097 54.915 54.840 -0.037 0.000 0.845 525 L CB 0.604 42.645 42.059 -0.029 0.000 1.119 525 L HN 0.761 nan 8.230 nan 0.000 0.464 526 E N 2.960 123.129 120.200 -0.052 0.000 2.375 526 E HA 0.451 4.825 4.350 0.041 0.000 0.280 526 E C -1.414 175.143 176.600 -0.071 0.000 0.972 526 E CA -0.995 55.373 56.400 -0.054 0.000 0.782 526 E CB 1.533 31.205 29.700 -0.047 0.000 1.229 526 E HN 0.335 nan 8.360 nan 0.000 0.439 527 L N 1.828 123.009 121.223 -0.070 0.000 2.416 527 L HA 0.194 4.559 4.340 0.041 0.000 0.272 527 L C 0.204 177.018 176.870 -0.093 0.000 1.161 527 L CA -0.890 53.897 54.840 -0.088 0.000 0.845 527 L CB 0.807 42.818 42.059 -0.079 0.000 1.119 527 L HN 0.447 nan 8.230 nan 0.000 0.464 528 V N 3.546 123.388 119.914 -0.120 0.000 2.694 528 V HA -0.049 4.096 4.120 0.041 0.000 0.306 528 V C 1.158 177.194 176.094 -0.097 0.000 1.054 528 V CA 0.659 62.890 62.300 -0.115 0.000 1.161 528 V CB 0.845 32.578 31.823 -0.151 0.000 0.916 528 V HN 1.070 nan 8.190 nan 0.000 0.490 529 A N 6.402 129.178 122.820 -0.074 0.000 2.213 529 A HA 0.004 4.349 4.320 0.041 0.000 0.192 529 A C 1.400 178.946 177.584 -0.065 0.000 1.296 529 A CA 0.598 52.599 52.037 -0.059 0.000 0.703 529 A CB -0.338 18.636 19.000 -0.043 0.000 0.941 529 A HN 0.733 nan 8.150 nan 0.000 0.517 530 R N 1.337 121.806 120.500 -0.051 0.000 2.480 530 R HA 0.072 4.436 4.340 0.041 0.000 0.303 530 R C -0.641 175.612 176.300 -0.079 0.000 0.985 530 R CA 0.629 56.699 56.100 -0.049 0.000 1.051 530 R CB -0.440 29.843 30.300 -0.028 0.000 0.935 530 R HN 0.549 nan 8.270 nan 0.000 0.410 531 R N 4.007 124.449 120.500 -0.097 0.000 2.518 531 R HA 0.294 4.659 4.340 0.041 0.000 0.296 531 R C -1.368 174.832 176.300 -0.167 0.000 1.080 531 R CA -0.547 55.454 56.100 -0.165 0.000 0.922 531 R CB 1.018 31.200 30.300 -0.197 0.000 1.184 531 R HN 0.715 nan 8.270 nan 0.000 0.445 532 K N 3.592 123.883 120.400 -0.181 0.000 2.532 532 K HA 0.278 4.623 4.320 0.041 0.000 0.265 532 K C -1.474 175.061 176.600 -0.108 0.000 0.948 532 K CA -0.775 55.447 56.287 -0.107 0.000 0.842 532 K CB 1.209 33.721 32.500 0.020 0.000 1.392 532 K HN 0.360 nan 8.250 nan 0.000 0.436 533 W N 3.070 124.396 121.300 0.044 0.000 2.304 533 W HA 0.306 4.994 4.660 0.046 0.000 0.313 533 W C 0.298 176.972 176.519 0.258 0.000 1.323 533 W CA -0.027 57.397 57.345 0.131 0.000 1.223 533 W CB 0.682 30.212 29.460 0.117 0.000 1.237 533 W HN 0.278 nan 8.180 nan 0.000 0.535 534 K N 2.759 123.490 120.400 0.552 0.000 2.378 534 K HA 0.249 4.593 4.320 0.041 0.000 0.252 534 K C -0.792 175.981 176.600 0.289 0.000 0.931 534 K CA -0.807 55.703 56.287 0.372 0.000 0.794 534 K CB 1.654 34.330 32.500 0.294 0.000 1.181 534 K HN 0.517 nan 8.250 nan 0.000 0.425 535 Q N 2.746 122.473 119.800 -0.122 0.000 2.235 535 Q HA 0.283 4.648 4.340 0.041 0.000 0.250 535 Q C -1.578 174.334 176.000 -0.148 0.000 0.909 535 Q CA -0.357 55.229 55.803 -0.361 0.000 0.910 535 Q CB 0.742 29.010 28.738 -0.785 0.000 1.223 535 Q HN 0.547 nan 8.270 nan 0.000 0.432 536 Y N 0.912 121.367 120.300 0.259 0.000 2.571 536 Y HA 0.267 4.841 4.550 0.040 0.000 0.341 536 Y C -1.200 174.786 175.900 0.143 0.000 1.076 536 Y CA -0.929 57.337 58.100 0.277 0.000 1.029 536 Y CB 1.258 39.831 38.460 0.189 0.000 1.308 536 Y HN 0.658 nan 8.280 nan 0.000 0.461 537 W N 4.952 126.189 121.300 -0.106 0.000 2.342 537 W HA 0.649 5.334 4.660 0.041 0.000 0.310 537 W C -1.837 174.595 176.519 -0.144 0.000 1.128 537 W CA -0.670 56.359 57.345 -0.527 0.000 1.322 537 W CB 0.858 29.867 29.460 -0.751 0.000 1.251 537 W HN 0.294 nan 8.180 nan 0.000 0.439 538 V N 5.845 125.332 119.914 -0.711 0.000 2.547 538 V HA 0.441 4.585 4.120 0.041 0.000 0.299 538 V C 0.428 176.224 176.094 -0.496 0.000 1.040 538 V CA -0.491 61.425 62.300 -0.639 0.000 0.913 538 V CB 1.775 33.074 31.823 -0.874 0.000 0.992 538 V HN 0.547 nan 8.190 nan 0.000 0.449 539 T N 2.130 116.545 114.554 -0.232 0.000 2.893 539 T HA 0.726 5.100 4.350 0.041 0.000 0.291 539 T C -1.112 173.570 174.700 -0.029 0.000 1.028 539 T CA -0.702 61.345 62.100 -0.088 0.000 0.995 539 T CB 1.727 70.621 68.868 0.043 0.000 1.051 539 T HN 0.467 nan 8.240 nan 0.000 0.470 540 L N 2.173 123.387 121.223 -0.014 0.000 2.295 540 L HA 0.641 5.006 4.340 0.041 0.000 0.281 540 L C -0.268 176.582 176.870 -0.033 0.000 1.018 540 L CA -0.392 54.441 54.840 -0.011 0.000 0.841 540 L CB 0.818 42.884 42.059 0.012 0.000 1.218 540 L HN 0.861 nan 8.230 nan 0.000 0.424 541 K N 4.707 125.092 120.400 -0.025 0.000 2.394 541 K HA 0.664 5.009 4.320 0.041 0.000 0.260 541 K C 0.626 177.223 176.600 -0.006 0.000 0.967 541 K CA 0.189 56.468 56.287 -0.012 0.000 0.855 541 K CB 0.939 33.442 32.500 0.005 0.000 1.101 541 K HN 0.858 nan 8.250 nan 0.000 0.433 542 G N 2.654 111.453 108.800 -0.001 0.000 2.591 542 G HA2 -0.368 3.616 3.960 0.041 0.000 0.298 542 G HA3 -0.368 3.616 3.960 0.041 0.000 0.298 542 G C 0.468 175.377 174.900 0.015 0.000 1.195 542 G CA 0.228 45.337 45.100 0.014 0.000 0.989 542 G HN 0.696 nan 8.290 nan 0.000 0.551 543 C N 2.053 121.379 119.300 0.042 0.000 2.668 543 C HA 0.675 5.160 4.460 0.041 0.000 0.301 543 C C 0.905 175.917 174.990 0.037 0.000 1.351 543 C CA 0.759 59.808 59.018 0.051 0.000 1.757 543 C CB -1.896 25.898 27.740 0.091 0.000 2.179 543 C HN 0.731 nan 8.230 nan 0.000 0.586 544 T N 1.794 116.330 114.554 -0.029 0.000 2.823 544 T HA 0.487 4.862 4.350 0.041 0.000 0.279 544 T C -0.573 174.027 174.700 -0.167 0.000 0.998 544 T CA -0.155 61.835 62.100 -0.183 0.000 0.994 544 T CB 1.508 70.194 68.868 -0.303 0.000 0.960 544 T HN 0.139 nan 8.240 nan 0.000 0.448 545 L N 3.818 124.925 121.223 -0.194 0.000 2.257 545 L HA 0.478 4.843 4.340 0.041 0.000 0.290 545 L C -0.482 176.314 176.870 -0.124 0.000 1.044 545 L CA -0.689 54.066 54.840 -0.143 0.000 0.810 545 L CB 0.660 42.665 42.059 -0.091 0.000 1.193 545 L HN 0.393 nan 8.230 nan 0.000 0.425 546 L N 4.263 125.385 121.223 -0.168 0.000 2.272 546 L HA 0.448 4.813 4.340 0.041 0.000 0.289 546 L C -0.655 176.039 176.870 -0.293 0.000 1.032 546 L CA -0.247 54.467 54.840 -0.210 0.000 0.810 546 L CB 0.998 42.923 42.059 -0.224 0.000 1.205 546 L HN 0.411 nan 8.230 nan 0.000 0.422 547 F N 2.627 122.242 119.950 -0.558 0.000 2.391 547 F HA 0.396 4.948 4.527 0.043 0.000 0.359 547 F C -0.232 175.356 175.800 -0.353 0.000 1.122 547 F CA -0.603 57.126 58.000 -0.451 0.000 1.120 547 F CB 0.743 39.288 39.000 -0.760 0.000 1.142 547 F HN 0.285 nan 8.300 nan 0.000 0.483 548 Y N 1.273 121.716 120.300 0.238 0.000 2.409 548 Y HA 0.215 4.789 4.550 0.040 0.000 0.339 548 Y C 1.111 177.211 175.900 0.333 0.000 1.033 548 Y CA -0.816 57.436 58.100 0.254 0.000 1.094 548 Y CB 1.505 40.095 38.460 0.216 0.000 1.210 548 Y HN 0.507 nan 8.280 nan 0.000 0.456 549 E N 0.671 121.121 120.200 0.415 0.000 2.150 549 E HA -0.057 4.317 4.350 0.041 0.000 0.193 549 E C 0.163 176.952 176.600 0.315 0.000 0.985 549 E CA 1.175 57.757 56.400 0.304 0.000 0.814 549 E CB 0.235 30.064 29.700 0.215 0.000 0.752 549 E HN 0.720 nan 8.360 nan 0.000 0.466 550 T N -3.276 111.444 114.554 0.277 0.000 2.883 550 T HA 0.309 4.684 4.350 0.041 0.000 0.296 550 T C -0.282 174.408 174.700 -0.017 0.000 1.117 550 T CA -0.988 61.259 62.100 0.245 0.000 1.006 550 T CB 0.741 69.710 68.868 0.169 0.000 1.191 550 T HN 0.055 nan 8.240 nan 0.000 0.508 562 P HA 0.214 nan 4.420 nan 0.000 0.265 562 P C 0.891 178.099 177.300 -0.153 0.000 1.187 562 P CA -0.116 62.734 63.100 -0.417 0.000 0.766 562 P CB 0.664 32.078 31.700 -0.478 0.000 0.820 563 R N 2.201 122.635 120.500 -0.109 0.000 2.153 563 R HA 0.044 4.409 4.340 0.041 0.000 0.218 563 R C 0.124 176.369 176.300 -0.092 0.000 1.072 563 R CA 1.059 57.154 56.100 -0.007 0.000 0.990 563 R CB -0.679 29.704 30.300 0.139 0.000 0.889 563 R HN 0.763 nan 8.270 nan 0.000 0.452 564 C N -4.278 114.900 119.300 -0.203 0.000 3.253 564 C HA 0.854 5.339 4.460 0.041 0.000 0.342 564 C C -1.089 173.688 174.990 -0.355 0.000 1.306 564 C CA -1.123 57.727 59.018 -0.280 0.000 1.207 564 C CB 1.027 28.540 27.740 -0.379 0.000 1.479 564 C HN 0.308 nan 8.230 nan 0.000 0.469 565 A N 0.953 123.565 122.820 -0.347 0.000 2.423 565 A HA 0.926 5.271 4.320 0.041 0.000 0.304 565 A C -1.465 175.832 177.584 -0.479 0.000 1.104 565 A CA -0.656 51.138 52.037 -0.407 0.000 0.757 565 A CB 1.619 20.342 19.000 -0.461 0.000 1.313 565 A HN 1.850 nan 8.150 nan 0.000 0.423 566 L N 1.474 122.404 121.223 -0.488 0.000 2.406 566 L HA 0.612 4.977 4.340 0.041 0.000 0.270 566 L C -1.784 174.874 176.870 -0.354 0.000 0.982 566 L CA -0.571 54.056 54.840 -0.356 0.000 0.843 566 L CB 0.847 42.718 42.059 -0.313 0.000 1.225 566 L HN 0.690 nan 8.230 nan 0.000 0.412 567 F N 4.201 124.147 119.950 -0.006 0.000 2.438 567 F HA 0.289 4.841 4.527 0.042 0.000 0.360 567 F C 1.250 177.096 175.800 0.077 0.000 1.118 567 F CA -0.136 57.885 58.000 0.034 0.000 1.164 567 F CB 1.456 40.474 39.000 0.031 0.000 1.131 567 F HN 0.589 nan 8.300 nan 0.000 0.527 568 A N 2.420 125.345 122.820 0.174 0.000 2.278 568 A HA 0.007 4.352 4.320 0.041 0.000 0.212 568 A C 0.933 178.649 177.584 0.221 0.000 1.213 568 A CA -0.242 51.911 52.037 0.192 0.000 0.840 568 A CB -0.745 18.338 19.000 0.139 0.000 0.866 568 A HN 0.747 nan 8.150 nan 0.000 0.489 569 E N 1.401 121.738 120.200 0.228 0.000 2.708 569 E HA -0.096 4.279 4.350 0.041 0.000 0.260 569 E C -0.605 176.153 176.600 0.263 0.000 0.937 569 E CA 0.384 56.917 56.400 0.222 0.000 0.953 569 E CB 0.034 29.853 29.700 0.198 0.000 0.915 569 E HN 0.408 nan 8.360 nan 0.000 0.487 570 D N 2.419 123.006 120.400 0.312 0.000 2.751 570 D HA -0.162 4.503 4.640 0.041 0.000 0.233 570 D C -0.796 175.749 176.300 0.408 0.000 1.149 570 D CA 1.049 55.278 54.000 0.382 0.000 0.682 570 D CB -1.204 39.792 40.800 0.327 0.000 1.068 570 D HN 0.241 nan 8.370 nan 0.000 0.429 571 S N -0.606 115.349 115.700 0.426 0.000 2.707 571 S HA 0.730 5.224 4.470 0.041 0.000 0.276 571 S C 0.763 175.666 174.600 0.505 0.000 1.179 571 S CA -0.572 57.910 58.200 0.470 0.000 0.992 571 S CB 1.893 65.330 63.200 0.394 0.000 1.030 571 S HN 0.174 nan 8.310 nan 0.000 0.554 572 I N 1.239 122.112 120.570 0.505 0.000 2.582 572 I HA 0.428 4.623 4.170 0.041 0.000 0.292 572 I C -1.315 175.131 176.117 0.547 0.000 1.066 572 I CA -0.772 60.822 61.300 0.489 0.000 1.053 572 I CB 2.030 40.199 38.000 0.281 0.000 1.241 572 I HN 0.218 nan 8.210 nan 0.000 0.421 573 V N 5.414 125.721 119.914 0.656 0.000 2.495 573 V HA 0.489 4.634 4.120 0.041 0.000 0.298 573 V C -0.462 175.857 176.094 0.375 0.000 1.031 573 V CA -0.655 61.869 62.300 0.373 0.000 0.871 573 V CB 1.716 33.551 31.823 0.019 0.000 0.988 573 V HN 0.610 nan 8.190 nan 0.000 0.432 574 Q N 2.009 122.038 119.800 0.381 0.000 2.375 574 Q HA 0.505 4.870 4.340 0.041 0.000 0.271 574 Q C -0.265 175.939 176.000 0.340 0.000 1.074 574 Q CA -0.432 55.578 55.803 0.344 0.000 0.808 574 Q CB 2.538 31.475 28.738 0.333 0.000 1.327 574 Q HN 0.928 nan 8.270 nan 0.000 0.441 575 S N -0.347 115.523 115.700 0.283 0.000 2.601 575 S HA 0.520 5.015 4.470 0.041 0.000 0.271 575 S C 0.192 174.949 174.600 0.262 0.000 1.305 575 S CA -0.547 57.827 58.200 0.290 0.000 1.022 575 S CB 0.864 64.196 63.200 0.219 0.000 0.940 575 S HN 0.314 nan 8.310 nan 0.000 0.525 576 V N 3.245 123.318 119.914 0.264 0.000 2.320 576 V HA 0.295 4.440 4.120 0.041 0.000 0.257 576 V C -1.599 174.617 176.094 0.202 0.000 0.996 576 V CA -1.267 61.170 62.300 0.229 0.000 0.928 576 V CB 0.578 32.558 31.823 0.261 0.000 1.169 576 V HN 0.823 nan 8.190 nan 0.000 0.475 577 P HA -0.118 nan 4.420 nan 0.000 0.230 577 P C 0.945 178.311 177.300 0.110 0.000 1.158 577 P CA 1.019 64.196 63.100 0.128 0.000 0.769 577 P CB 0.480 32.248 31.700 0.113 0.000 0.807 578 E N -1.237 119.033 120.200 0.117 0.000 2.489 578 E HA -0.088 4.286 4.350 0.041 0.000 0.193 578 E C 0.703 177.359 176.600 0.093 0.000 1.057 578 E CA -0.235 56.216 56.400 0.086 0.000 0.866 578 E CB -1.191 28.547 29.700 0.063 0.000 0.916 578 E HN 0.381 nan 8.360 nan 0.000 0.500 579 H N 3.044 122.146 119.070 0.053 0.000 3.125 579 H HA 0.004 4.584 4.556 0.040 0.000 0.310 579 H C -1.502 173.840 175.328 0.024 0.000 0.980 579 H CA -0.789 55.292 56.048 0.056 0.000 1.422 579 H CB 1.206 31.014 29.762 0.077 0.000 1.432 579 H HN -0.124 nan 8.280 nan 0.000 0.577 580 P HA -0.112 nan 4.420 nan 0.000 0.216 580 P C 0.638 177.950 177.300 0.020 0.000 1.150 580 P CA 1.817 64.867 63.100 -0.083 0.000 0.837 580 P CB 0.333 31.946 31.700 -0.146 0.000 0.786 581 K N -1.901 118.581 120.400 0.136 0.000 2.367 581 K HA 0.180 4.525 4.320 0.041 0.000 0.195 581 K C 0.491 177.143 176.600 0.086 0.000 1.060 581 K CA 0.360 56.727 56.287 0.134 0.000 1.022 581 K CB 0.555 33.137 32.500 0.137 0.000 0.894 581 K HN 0.098 nan 8.250 nan 0.000 0.540 582 K N 0.865 121.372 120.400 0.178 0.000 2.435 582 K HA 0.311 4.656 4.320 0.041 0.000 0.251 582 K C -1.119 175.375 176.600 -0.177 0.000 0.954 582 K CA -0.737 55.438 56.287 -0.186 0.000 0.820 582 K CB 2.281 34.445 32.500 -0.561 0.000 1.292 582 K HN -0.189 nan 8.250 nan 0.000 0.436 583 E N 0.158 120.180 120.200 -0.297 0.000 2.232 583 E HA 0.335 4.710 4.350 0.041 0.000 0.264 583 E C -0.912 175.447 176.600 -0.402 0.000 0.973 583 E CA -0.422 55.728 56.400 -0.416 0.000 0.849 583 E CB 0.776 30.052 29.700 -0.707 0.000 1.198 583 E HN 0.662 nan 8.360 nan 0.000 0.407 584 H N -2.000 117.107 119.070 0.061 0.000 2.936 584 H HA -0.128 4.441 4.556 0.021 0.000 0.276 584 H C -0.690 174.751 175.328 0.188 0.000 1.216 584 H CA -0.023 56.102 56.048 0.127 0.000 1.132 584 H CB -1.783 28.048 29.762 0.115 0.000 1.303 584 H HN 0.027 nan 8.280 nan 0.000 0.370 585 V N 1.809 121.839 119.914 0.194 0.000 2.546 585 V HA 0.392 4.537 4.120 0.041 0.000 0.284 585 V C 0.372 176.692 176.094 0.377 0.000 1.050 585 V CA 0.032 62.444 62.300 0.186 0.000 0.981 585 V CB 0.428 32.261 31.823 0.017 0.000 0.990 585 V HN 0.340 nan 8.190 nan 0.000 0.474 586 F N 3.107 123.214 119.950 0.262 0.000 2.603 586 F HA 0.822 5.373 4.527 0.040 0.000 0.317 586 F C -0.548 175.459 175.800 0.346 0.000 1.066 586 F CA -1.364 56.795 58.000 0.265 0.000 0.941 586 F CB 1.307 40.434 39.000 0.211 0.000 1.291 586 F HN 0.494 nan 8.300 nan 0.000 0.472 587 C N 4.108 123.714 119.300 0.510 0.000 2.396 587 C HA 0.777 5.262 4.460 0.041 0.000 0.321 587 C C -0.946 174.333 174.990 0.482 0.000 1.233 587 C CA -0.833 58.429 59.018 0.407 0.000 1.440 587 C CB 0.474 28.390 27.740 0.294 0.000 2.110 587 C HN 1.020 nan 8.230 nan 0.000 0.473 588 L N 6.452 127.994 121.223 0.532 0.000 2.322 588 L HA 0.740 5.105 4.340 0.041 0.000 0.281 588 L C -0.141 177.007 176.870 0.464 0.000 1.014 588 L CA 0.210 55.371 54.840 0.535 0.000 0.815 588 L CB 1.754 44.188 42.059 0.625 0.000 1.247 588 L HN 0.871 nan 8.230 nan 0.000 0.421 589 S N 2.405 118.355 115.700 0.417 0.000 2.478 589 S HA 0.521 5.016 4.470 0.041 0.000 0.312 589 S C -0.511 174.272 174.600 0.306 0.000 1.094 589 S CA -1.030 57.349 58.200 0.297 0.000 1.081 589 S CB 1.325 64.710 63.200 0.309 0.000 1.007 589 S HN 0.753 nan 8.310 nan 0.000 0.475 590 N N 1.353 120.176 118.700 0.205 0.000 2.431 590 N HA 0.261 5.026 4.740 0.041 0.000 0.289 590 N C 0.836 176.363 175.510 0.028 0.000 1.277 590 N CA -0.423 52.756 53.050 0.214 0.000 0.972 590 N CB -0.264 38.386 38.487 0.273 0.000 1.143 590 N HN 0.606 nan 8.380 nan 0.000 0.578 591 S N -2.605 113.161 115.700 0.111 0.000 2.593 591 S HA 0.074 4.569 4.470 0.041 0.000 0.217 591 S C 0.549 175.154 174.600 0.007 0.000 0.966 591 S CA -0.358 57.885 58.200 0.071 0.000 0.914 591 S CB -1.024 62.270 63.200 0.157 0.000 0.776 591 S HN 0.565 nan 8.310 nan 0.000 0.523 592 C N 1.060 120.361 119.300 0.002 0.000 3.000 592 C HA 0.732 5.217 4.460 0.041 0.000 0.286 592 C C 1.856 176.822 174.990 -0.041 0.000 1.343 592 C CA -0.414 58.602 59.018 -0.003 0.000 1.742 592 C CB -0.843 26.920 27.740 0.038 0.000 2.200 592 C HN 0.781 nan 8.230 nan 0.000 0.621 593 G N 1.333 110.073 108.800 -0.099 0.000 2.157 593 G HA2 -0.160 3.825 3.960 0.041 0.000 0.239 593 G HA3 -0.160 3.825 3.960 0.041 0.000 0.239 593 G C -0.533 174.295 174.900 -0.120 0.000 0.982 593 G CA 0.027 45.062 45.100 -0.109 0.000 0.650 593 G HN 0.517 nan 8.290 nan 0.000 0.527 594 D N -0.023 120.305 120.400 -0.120 0.000 2.193 594 D HA 0.582 5.246 4.640 0.041 0.000 0.249 594 D C 0.009 176.114 176.300 -0.326 0.000 1.034 594 D CA -0.071 53.774 54.000 -0.258 0.000 0.902 594 D CB 2.346 43.012 40.800 -0.224 0.000 1.182 594 D HN 0.117 nan 8.370 nan 0.000 0.436 595 V N 2.402 122.011 119.914 -0.508 0.000 2.577 595 V HA 0.341 4.485 4.120 0.041 0.000 0.303 595 V C -1.137 174.644 176.094 -0.521 0.000 1.042 595 V CA -0.760 61.350 62.300 -0.317 0.000 0.872 595 V CB 1.158 32.898 31.823 -0.138 0.000 0.998 595 V HN 0.411 nan 8.190 nan 0.000 0.423 596 Y N 3.890 124.204 120.300 0.024 0.000 2.536 596 Y HA 0.733 5.307 4.550 0.040 0.000 0.347 596 Y C -0.154 175.632 175.900 -0.190 0.000 1.000 596 Y CA -0.925 57.097 58.100 -0.131 0.000 1.051 596 Y CB 1.878 40.363 38.460 0.041 0.000 1.259 596 Y HN 0.393 nan 8.280 nan 0.000 0.468 597 L N 2.707 123.734 121.223 -0.326 0.000 2.334 597 L HA 0.620 4.985 4.340 0.041 0.000 0.276 597 L C -1.326 175.287 176.870 -0.429 0.000 1.014 597 L CA -0.610 54.082 54.840 -0.246 0.000 0.815 597 L CB 1.385 43.287 42.059 -0.261 0.000 1.268 597 L HN 0.521 nan 8.230 nan 0.000 0.428 598 F N 0.574 120.444 119.950 -0.134 0.000 2.588 598 F HA 0.434 4.985 4.527 0.039 0.000 0.310 598 F C -0.194 175.459 175.800 -0.246 0.000 1.082 598 F CA -0.604 57.212 58.000 -0.307 0.000 0.929 598 F CB 2.111 40.307 39.000 -1.339 0.000 1.254 598 F HN 0.316 nan 8.300 nan 0.000 0.455 599 Q N 2.265 122.173 119.800 0.181 0.000 2.327 599 Q HA 0.771 5.136 4.340 0.041 0.000 0.270 599 Q C -1.131 175.046 176.000 0.295 0.000 1.022 599 Q CA -0.689 55.184 55.803 0.116 0.000 0.773 599 Q CB 1.848 30.474 28.738 -0.187 0.000 1.251 599 Q HN 0.876 nan 8.270 nan 0.000 0.457 600 A N 1.977 125.046 122.820 0.414 0.000 2.249 600 A HA 0.327 4.671 4.320 0.041 0.000 0.281 600 A C 1.014 178.788 177.584 0.316 0.000 1.127 600 A CA 0.265 52.556 52.037 0.424 0.000 0.833 600 A CB 0.342 19.625 19.000 0.470 0.000 1.140 600 A HN 0.913 nan 8.150 nan 0.000 0.502 601 T N -2.404 112.298 114.554 0.247 0.000 3.067 601 T HA 0.319 4.693 4.350 0.041 0.000 0.257 601 T C 0.572 175.222 174.700 -0.084 0.000 1.105 601 T CA 0.913 63.105 62.100 0.154 0.000 1.104 601 T CB -0.659 68.314 68.868 0.175 0.000 0.925 601 T HN 1.800 nan 8.240 nan 0.000 0.498 602 S N -0.743 114.778 115.700 -0.298 0.000 2.636 602 S HA 0.382 4.876 4.470 0.041 0.000 0.266 602 S C 0.384 174.673 174.600 -0.518 0.000 1.147 602 S CA -0.435 57.307 58.200 -0.764 0.000 0.815 602 S CB 1.465 64.489 63.200 -0.293 0.000 1.119 602 S HN 0.001 nan 8.310 nan 0.000 0.470 603 Q N 0.939 120.528 119.800 -0.352 0.000 2.119 603 Q HA 0.027 4.392 4.340 0.041 0.000 0.201 603 Q C 1.731 177.723 176.000 -0.013 0.000 0.972 603 Q CA 2.879 58.679 55.803 -0.004 0.000 0.847 603 Q CB -1.154 27.636 28.738 0.086 0.000 0.903 603 Q HN 0.844 nan 8.270 nan 0.000 0.433 604 T N 0.514 115.040 114.554 -0.047 0.000 2.777 604 T HA -0.142 4.233 4.350 0.041 0.000 0.266 604 T C 1.256 175.930 174.700 -0.042 0.000 1.040 604 T CA 1.373 63.450 62.100 -0.038 0.000 1.141 604 T CB -0.517 68.326 68.868 -0.041 0.000 0.868 604 T HN 0.464 nan 8.240 nan 0.000 0.444 605 D N 0.994 121.378 120.400 -0.026 0.000 2.097 605 D HA -0.071 4.594 4.640 0.041 0.000 0.195 605 D C 2.047 178.406 176.300 0.099 0.000 0.989 605 D CA 0.731 54.749 54.000 0.031 0.000 0.827 605 D CB -0.394 40.477 40.800 0.117 0.000 0.966 605 D HN 0.312 nan 8.370 nan 0.000 0.456 606 L N 0.360 121.643 121.223 0.101 0.000 2.012 606 L HA -0.195 4.169 4.340 0.041 0.000 0.210 606 L C 2.145 178.953 176.870 -0.104 0.000 1.073 606 L CA 1.732 56.593 54.840 0.035 0.000 0.748 606 L CB -0.335 41.805 42.059 0.135 0.000 0.891 606 L HN 0.059 nan 8.230 nan 0.000 0.431 607 E N -0.139 120.029 120.200 -0.054 0.000 2.118 607 E HA -0.226 4.148 4.350 0.041 0.000 0.195 607 E C 1.854 178.380 176.600 -0.124 0.000 0.992 607 E CA 1.401 57.756 56.400 -0.075 0.000 0.804 607 E CB -0.102 29.575 29.700 -0.038 0.000 0.741 607 E HN 0.583 nan 8.360 nan 0.000 0.458 608 N N -0.291 118.318 118.700 -0.153 0.000 2.244 608 N HA -0.136 4.629 4.740 0.041 0.000 0.183 608 N C 1.290 176.600 175.510 -0.333 0.000 1.016 608 N CA 0.837 53.741 53.050 -0.243 0.000 0.866 608 N CB -0.290 38.020 38.487 -0.295 0.000 0.980 608 N HN 0.294 nan 8.380 nan 0.000 0.430 609 W N 0.938 122.039 121.300 -0.331 0.000 2.409 609 W HA -0.037 4.643 4.660 0.034 0.000 0.299 609 W C 2.202 178.417 176.519 -0.507 0.000 1.203 609 W CA 0.340 57.413 57.345 -0.453 0.000 1.298 609 W CB -0.355 28.691 29.460 -0.690 0.000 1.127 609 W HN -0.195 nan 8.180 nan 0.000 0.528 610 V N -0.140 119.587 119.914 -0.312 0.000 2.295 610 V HA -0.315 3.830 4.120 0.041 0.000 0.246 610 V C 2.058 177.964 176.094 -0.313 0.000 1.049 610 V CA 2.384 64.460 62.300 -0.375 0.000 1.024 610 V CB -1.363 30.295 31.823 -0.274 0.000 0.648 610 V HN 0.164 nan 8.190 nan 0.000 0.447 611 T N 0.321 114.770 114.554 -0.176 0.000 2.777 611 T HA -0.122 4.252 4.350 0.041 0.000 0.266 611 T C 2.062 176.700 174.700 -0.104 0.000 1.040 611 T CA 1.583 63.626 62.100 -0.094 0.000 1.141 611 T CB -0.406 68.409 68.868 -0.088 0.000 0.868 611 T HN 0.562 nan 8.240 nan 0.000 0.444 612 A N 1.128 123.852 122.820 -0.160 0.000 1.877 612 A HA 0.005 4.350 4.320 0.041 0.000 0.216 612 A C 2.290 179.815 177.584 -0.098 0.000 1.186 612 A CA 1.169 53.112 52.037 -0.156 0.000 0.620 612 A CB -0.757 18.085 19.000 -0.264 0.000 0.822 612 A HN 0.506 nan 8.150 nan 0.000 0.443 613 I N -1.241 119.281 120.570 -0.081 0.000 2.179 613 I HA -0.281 3.914 4.170 0.041 0.000 0.242 613 I C 2.438 178.539 176.117 -0.026 0.000 1.088 613 I CA 1.662 62.938 61.300 -0.039 0.000 1.357 613 I CB -0.613 37.369 38.000 -0.030 0.000 1.051 613 I HN 0.469 nan 8.210 nan 0.000 0.409 614 H N -0.248 118.774 119.070 -0.080 0.000 2.353 614 H HA -0.126 4.455 4.556 0.041 0.000 0.300 614 H C 2.578 177.704 175.328 -0.338 0.000 1.090 614 H CA 1.222 57.152 56.048 -0.196 0.000 1.327 614 H CB 0.137 29.889 29.762 -0.018 0.000 1.383 614 H HN 0.239 nan 8.280 nan 0.000 0.508 615 S N 0.513 116.179 115.700 -0.057 0.000 2.353 615 S HA -0.221 4.274 4.470 0.041 0.000 0.222 615 S C 2.500 177.031 174.600 -0.114 0.000 1.035 615 S CA 0.896 59.044 58.200 -0.087 0.000 1.025 615 S CB -0.398 62.767 63.200 -0.059 0.000 0.902 615 S HN 0.542 nan 8.310 nan 0.000 0.440 616 A N 0.653 123.419 122.820 -0.091 0.000 1.917 616 A HA -0.203 4.141 4.320 0.041 0.000 0.219 616 A C 2.453 179.988 177.584 -0.081 0.000 1.182 616 A CA 1.820 53.820 52.037 -0.062 0.000 0.633 616 A CB -1.411 17.568 19.000 -0.036 0.000 0.819 616 A HN 0.626 nan 8.150 nan 0.000 0.448 617 C N -1.218 117.976 119.300 -0.175 0.000 2.432 617 C HA 0.050 4.535 4.460 0.041 0.000 0.277 617 C C 3.347 178.157 174.990 -0.299 0.000 1.249 617 C CA 0.796 59.668 59.018 -0.244 0.000 1.725 617 C CB -1.410 26.064 27.740 -0.442 0.000 2.028 617 C HN 0.717 nan 8.230 nan 0.000 0.477 618 A N -0.105 122.391 122.820 -0.540 0.000 1.877 618 A HA -0.208 4.137 4.320 0.041 0.000 0.216 618 A C 2.325 179.965 177.584 0.093 0.000 1.186 618 A CA 2.331 54.266 52.037 -0.171 0.000 0.620 618 A CB -1.111 17.809 19.000 -0.133 0.000 0.822 618 A HN 0.536 nan 8.150 nan 0.000 0.443 619 S N -0.724 114.987 115.700 0.019 0.000 2.353 619 S HA -0.181 4.313 4.470 0.041 0.000 0.222 619 S C 1.974 176.627 174.600 0.089 0.000 1.035 619 S CA 1.726 59.958 58.200 0.053 0.000 1.025 619 S CB -0.506 62.703 63.200 0.015 0.000 0.902 619 S HN 0.514 nan 8.310 nan 0.000 0.440 620 L N 0.753 122.027 121.223 0.086 0.000 2.017 620 L HA 0.039 4.403 4.340 0.041 0.000 0.208 620 L C 2.043 179.005 176.870 0.153 0.000 1.073 620 L CA 2.171 57.072 54.840 0.102 0.000 0.745 620 L CB -1.187 40.935 42.059 0.104 0.000 0.894 620 L HN 0.487 nan 8.230 nan 0.000 0.432 621 F N 0.319 120.324 119.950 0.092 0.000 2.120 621 F HA -0.265 4.288 4.527 0.043 0.000 0.300 621 F C 2.239 178.175 175.800 0.228 0.000 1.095 621 F CA 1.859 59.967 58.000 0.180 0.000 1.249 621 F CB -0.600 38.564 39.000 0.273 0.000 0.995 621 F HN 0.170 nan 8.300 nan 0.000 0.480 622 A N 0.086 123.055 122.820 0.248 0.000 1.897 622 A HA -0.154 4.191 4.320 0.041 0.000 0.215 622 A C 2.229 179.848 177.584 0.058 0.000 1.181 622 A CA 1.597 53.720 52.037 0.143 0.000 0.620 622 A CB -0.624 18.474 19.000 0.163 0.000 0.821 622 A HN 0.444 nan 8.150 nan 0.000 0.443 623 K N -0.050 120.376 120.400 0.044 0.000 2.147 623 K HA -0.096 4.249 4.320 0.041 0.000 0.205 623 K C 1.740 178.321 176.600 -0.031 0.000 1.049 623 K CA 1.381 57.676 56.287 0.013 0.000 0.936 623 K CB -0.120 32.391 32.500 0.019 0.000 0.722 623 K HN 0.386 nan 8.250 nan 0.000 0.446 624 K N -0.178 120.170 120.400 -0.087 0.000 2.432 624 K HA -0.051 4.294 4.320 0.041 0.000 0.196 624 K C 1.338 177.771 176.600 -0.279 0.000 1.038 624 K CA 0.624 56.804 56.287 -0.177 0.000 0.986 624 K CB 0.120 32.485 32.500 -0.225 0.000 0.782 624 K HN 0.247 nan 8.250 nan 0.000 0.485 625 H N -0.863 118.095 119.070 -0.185 0.000 2.551 625 H HA 0.082 4.663 4.556 0.041 0.000 0.271 625 H C 1.414 176.686 175.328 -0.094 0.000 0.984 625 H CA 0.873 56.814 56.048 -0.178 0.000 1.164 625 H CB 1.088 30.692 29.762 -0.262 0.000 1.437 625 H HN 0.452 nan 8.280 nan 0.000 0.550 626 G N 1.198 110.011 108.800 0.022 0.000 2.328 626 G HA2 -0.285 3.700 3.960 0.041 0.000 0.256 626 G HA3 -0.285 3.700 3.960 0.041 0.000 0.256 626 G C 0.555 175.471 174.900 0.027 0.000 1.014 626 G CA 0.198 45.307 45.100 0.017 0.000 0.620 626 G HN 0.174 nan 8.290 nan 0.000 0.530 627 K N 0.658 121.083 120.400 0.042 0.000 2.355 627 K HA 0.364 4.708 4.320 0.041 0.000 0.270 627 K C 1.083 177.703 176.600 0.034 0.000 1.003 627 K CA 0.322 56.629 56.287 0.032 0.000 0.957 627 K CB 1.535 34.051 32.500 0.026 0.000 0.939 627 K HN 0.383 nan 8.250 nan 0.000 0.482 628 E N 0.932 121.148 120.200 0.026 0.000 2.175 628 E HA -0.075 4.300 4.350 0.041 0.000 0.195 628 E C -0.200 176.417 176.600 0.029 0.000 0.934 628 E CA 0.597 57.012 56.400 0.025 0.000 0.870 628 E CB 0.132 29.842 29.700 0.016 0.000 0.838 628 E HN 0.501 nan 8.360 nan 0.000 0.474 629 D N 0.925 121.340 120.400 0.025 0.000 2.489 629 D HA -0.012 4.653 4.640 0.041 0.000 0.237 629 D C 0.141 176.465 176.300 0.039 0.000 1.212 629 D CA 0.247 54.262 54.000 0.025 0.000 1.058 629 D CB 0.463 41.273 40.800 0.017 0.000 1.098 629 D HN 0.147 nan 8.370 nan 0.000 0.509 630 T N 1.712 116.298 114.554 0.052 0.000 2.624 630 T HA -0.180 4.195 4.350 0.041 0.000 0.268 630 T C 2.122 176.870 174.700 0.080 0.000 1.041 630 T CA 1.117 63.267 62.100 0.083 0.000 1.159 630 T CB -0.038 68.878 68.868 0.080 0.000 0.863 630 T HN 0.288 nan 8.240 nan 0.000 0.434 631 V N 1.469 121.413 119.914 0.050 0.000 2.332 631 V HA -0.210 3.935 4.120 0.041 0.000 0.248 631 V C 2.630 178.742 176.094 0.030 0.000 1.055 631 V CA 1.971 64.293 62.300 0.037 0.000 1.038 631 V CB -0.675 31.161 31.823 0.021 0.000 0.651 631 V HN 0.398 nan 8.190 nan 0.000 0.450 632 R N -0.319 120.196 120.500 0.025 0.000 2.081 632 R HA -0.185 4.179 4.340 0.041 0.000 0.235 632 R C 2.293 178.603 176.300 0.017 0.000 1.131 632 R CA 1.850 57.959 56.100 0.015 0.000 0.960 632 R CB -0.339 29.967 30.300 0.010 0.000 0.856 632 R HN 0.453 nan 8.270 nan 0.000 0.436 633 L N 1.235 122.478 121.223 0.033 0.000 1.994 633 L HA -0.139 4.226 4.340 0.041 0.000 0.208 633 L C 2.102 179.010 176.870 0.062 0.000 1.071 633 L CA 1.676 56.536 54.840 0.033 0.000 0.745 633 L CB -0.546 41.547 42.059 0.058 0.000 0.892 633 L HN 0.236 nan 8.230 nan 0.000 0.431 634 L N -0.585 120.693 121.223 0.091 0.000 2.081 634 L HA -0.286 4.079 4.340 0.041 0.000 0.212 634 L C 2.629 179.497 176.870 -0.003 0.000 1.080 634 L CA 1.677 56.545 54.840 0.048 0.000 0.754 634 L CB -0.654 41.426 42.059 0.034 0.000 0.893 634 L HN 0.306 nan 8.230 nan 0.000 0.433 635 K N -0.520 119.879 120.400 -0.001 0.000 2.057 635 K HA -0.098 4.247 4.320 0.041 0.000 0.206 635 K C 2.274 178.863 176.600 -0.019 0.000 1.050 635 K CA 1.534 57.812 56.287 -0.016 0.000 0.935 635 K CB -0.076 32.417 32.500 -0.011 0.000 0.715 635 K HN 0.200 nan 8.250 nan 0.000 0.439 636 S N 1.155 116.847 115.700 -0.013 0.000 2.383 636 S HA -0.125 4.370 4.470 0.041 0.000 0.227 636 S C 1.855 176.441 174.600 -0.022 0.000 1.026 636 S CA 0.935 59.123 58.200 -0.020 0.000 0.981 636 S CB -0.107 63.079 63.200 -0.023 0.000 0.818 636 S HN 0.258 nan 8.310 nan 0.000 0.472 637 Q N 1.050 120.844 119.800 -0.009 0.000 2.050 637 Q HA -0.076 4.289 4.340 0.041 0.000 0.202 637 Q C 2.417 178.398 176.000 -0.032 0.000 0.980 637 Q CA 1.505 57.308 55.803 0.000 0.000 0.840 637 Q CB -1.186 27.575 28.738 0.038 0.000 0.898 637 Q HN 0.504 nan 8.270 nan 0.000 0.424 638 T N 1.342 115.868 114.554 -0.046 0.000 2.652 638 T HA -0.166 4.208 4.350 0.041 0.000 0.267 638 T C 1.923 176.588 174.700 -0.059 0.000 1.039 638 T CA 1.439 63.504 62.100 -0.058 0.000 1.153 638 T CB -0.143 68.690 68.868 -0.058 0.000 0.863 638 T HN 0.297 nan 8.240 nan 0.000 0.428 639 R N 0.734 121.205 120.500 -0.050 0.000 2.083 639 R HA -0.067 4.298 4.340 0.041 0.000 0.237 639 R C 2.958 179.215 176.300 -0.071 0.000 1.137 639 R CA 1.563 57.631 56.100 -0.053 0.000 0.951 639 R CB -0.686 29.590 30.300 -0.040 0.000 0.851 639 R HN 0.300 nan 8.270 nan 0.000 0.434 640 S N 0.953 116.613 115.700 -0.066 0.000 2.359 640 S HA -0.104 4.390 4.470 0.041 0.000 0.224 640 S C 2.013 176.526 174.600 -0.144 0.000 1.035 640 S CA 1.074 59.224 58.200 -0.083 0.000 1.018 640 S CB -0.151 63.019 63.200 -0.050 0.000 0.876 640 S HN 0.211 nan 8.310 nan 0.000 0.448 641 L N 0.513 121.655 121.223 -0.134 0.000 2.046 641 L HA -0.087 4.278 4.340 0.041 0.000 0.208 641 L C 2.392 179.108 176.870 -0.257 0.000 1.077 641 L CA 0.744 55.462 54.840 -0.204 0.000 0.747 641 L CB -0.519 41.484 42.059 -0.094 0.000 0.896 641 L HN 0.308 nan 8.230 nan 0.000 0.432 642 L N -0.537 120.587 121.223 -0.165 0.000 2.079 642 L HA -0.241 4.123 4.340 0.041 0.000 0.210 642 L C 2.626 179.399 176.870 -0.163 0.000 1.081 642 L CA 1.745 56.499 54.840 -0.144 0.000 0.752 642 L CB -0.758 41.250 42.059 -0.085 0.000 0.896 642 L HN 0.301 nan 8.230 nan 0.000 0.433 643 Q N -1.031 118.670 119.800 -0.165 0.000 2.172 643 Q HA -0.158 4.206 4.340 0.041 0.000 0.200 643 Q C 2.107 177.978 176.000 -0.215 0.000 0.964 643 Q CA 0.977 56.689 55.803 -0.152 0.000 0.855 643 Q CB -0.068 28.601 28.738 -0.115 0.000 0.918 643 Q HN 0.483 nan 8.270 nan 0.000 0.444 644 K N 0.487 120.674 120.400 -0.356 0.000 2.155 644 K HA -0.032 4.313 4.320 0.041 0.000 0.203 644 K C 1.969 178.263 176.600 -0.511 0.000 1.052 644 K CA 0.776 56.739 56.287 -0.540 0.000 0.948 644 K CB 0.080 31.947 32.500 -1.055 0.000 0.728 644 K HN 0.165 nan 8.250 nan 0.000 0.448 645 I N 1.303 121.602 120.570 -0.451 0.000 2.202 645 I HA -0.269 3.926 4.170 0.041 0.000 0.242 645 I C 2.299 178.350 176.117 -0.109 0.000 1.091 645 I CA 1.254 62.422 61.300 -0.220 0.000 1.368 645 I CB -0.264 37.580 38.000 -0.260 0.000 1.058 645 I HN 0.168 nan 8.210 nan 0.000 0.410 646 D N 0.821 121.148 120.400 -0.121 0.000 2.104 646 D HA -0.257 4.407 4.640 0.041 0.000 0.194 646 D C 2.125 178.367 176.300 -0.095 0.000 0.994 646 D CA 1.681 55.632 54.000 -0.083 0.000 0.830 646 D CB -0.030 40.723 40.800 -0.078 0.000 0.959 646 D HN 0.071 nan 8.370 nan 0.000 0.452 647 M N 0.325 119.857 119.600 -0.113 0.000 2.065 647 M HA -0.144 4.361 4.480 0.041 0.000 0.259 647 M C 1.381 177.584 176.300 -0.162 0.000 1.071 647 M CA 1.788 57.020 55.300 -0.113 0.000 1.109 647 M CB -0.322 32.225 32.600 -0.088 0.000 1.313 647 M HN -0.091 nan 8.290 nan 0.000 0.408 648 D N -0.821 119.511 120.400 -0.113 0.000 2.178 648 D HA -0.090 4.575 4.640 0.041 0.000 0.202 648 D C 2.045 178.179 176.300 -0.277 0.000 0.974 648 D CA 1.296 55.179 54.000 -0.195 0.000 0.841 648 D CB -0.265 40.675 40.800 0.233 0.000 0.953 648 D HN 0.311 nan 8.370 nan 0.000 0.478 649 S N 0.250 115.879 115.700 -0.118 0.000 2.368 649 S HA -0.134 4.361 4.470 0.041 0.000 0.225 649 S C 1.773 176.273 174.600 -0.167 0.000 1.030 649 S CA 0.924 59.072 58.200 -0.086 0.000 0.999 649 S CB -0.005 63.186 63.200 -0.015 0.000 0.844 649 S HN 0.273 nan 8.310 nan 0.000 0.459 650 K N 0.666 120.956 120.400 -0.183 0.000 2.009 650 K HA -0.034 4.310 4.320 0.041 0.000 0.210 650 K C 2.253 178.690 176.600 -0.271 0.000 1.049 650 K CA 1.260 57.439 56.287 -0.179 0.000 0.929 650 K CB -0.239 32.173 32.500 -0.146 0.000 0.714 650 K HN 0.259 nan 8.250 nan 0.000 0.440 651 M N 1.172 120.494 119.600 -0.464 0.000 2.080 651 M HA -0.195 4.310 4.480 0.041 0.000 0.260 651 M C 2.191 178.072 176.300 -0.699 0.000 1.068 651 M CA 1.651 56.545 55.300 -0.677 0.000 1.109 651 M CB -0.855 30.942 32.600 -1.340 0.000 1.342 651 M HN 0.121 nan 8.290 nan 0.000 0.405 652 K N 0.474 120.420 120.400 -0.756 0.000 2.057 652 K HA -0.195 4.149 4.320 0.041 0.000 0.207 652 K C 2.161 178.678 176.600 -0.138 0.000 1.049 652 K CA 1.510 57.576 56.287 -0.368 0.000 0.931 652 K CB -0.021 32.390 32.500 -0.149 0.000 0.714 652 K HN 0.178 nan 8.250 nan 0.000 0.440 653 K N 0.352 120.671 120.400 -0.135 0.000 2.009 653 K HA -0.135 4.210 4.320 0.041 0.000 0.210 653 K C 2.204 178.772 176.600 -0.052 0.000 1.049 653 K CA 1.925 58.172 56.287 -0.068 0.000 0.929 653 K CB -0.063 32.398 32.500 -0.065 0.000 0.714 653 K HN 0.164 nan 8.250 nan 0.000 0.440 654 M N -0.035 119.520 119.600 -0.076 0.000 2.108 654 M HA -0.177 4.327 4.480 0.041 0.000 0.261 654 M C 2.277 178.574 176.300 -0.005 0.000 1.066 654 M CA 1.735 57.011 55.300 -0.040 0.000 1.107 654 M CB -0.310 32.261 32.600 -0.049 0.000 1.356 654 M HN 0.254 nan 8.290 nan 0.000 0.406 655 A N -0.006 122.816 122.820 0.004 0.000 2.070 655 A HA -0.135 4.210 4.320 0.041 0.000 0.220 655 A C 1.932 179.553 177.584 0.062 0.000 1.159 655 A CA 1.296 53.377 52.037 0.073 0.000 0.656 655 A CB -0.448 18.655 19.000 0.173 0.000 0.800 655 A HN 0.417 nan 8.150 nan 0.000 0.453 656 E N 0.172 120.393 120.200 0.035 0.000 2.047 656 E HA -0.148 4.227 4.350 0.041 0.000 0.191 656 E C 2.007 178.622 176.600 0.025 0.000 0.987 656 E CA 0.840 57.259 56.400 0.032 0.000 0.799 656 E CB -0.504 29.207 29.700 0.018 0.000 0.752 656 E HN 0.468 nan 8.360 nan 0.000 0.449 657 L N 1.536 122.769 121.223 0.017 0.000 1.955 657 L HA -0.207 4.157 4.340 0.041 0.000 0.213 657 L C 2.408 179.290 176.870 0.020 0.000 1.072 657 L CA 1.639 56.488 54.840 0.015 0.000 0.755 657 L CB -2.000 40.065 42.059 0.009 0.000 0.888 657 L HN 0.146 nan 8.230 nan 0.000 0.432 658 Q N -0.419 119.396 119.800 0.025 0.000 2.118 658 Q HA -0.244 4.121 4.340 0.041 0.000 0.211 658 Q C 2.270 178.288 176.000 0.029 0.000 0.998 658 Q CA 1.331 57.151 55.803 0.029 0.000 0.872 658 Q CB -0.847 27.914 28.738 0.039 0.000 0.925 658 Q HN 0.373 nan 8.270 nan 0.000 0.414 659 L N 1.077 122.321 121.223 0.035 0.000 2.079 659 L HA -0.150 4.215 4.340 0.041 0.000 0.210 659 L C 2.227 179.111 176.870 0.023 0.000 1.081 659 L CA 2.439 57.298 54.840 0.032 0.000 0.752 659 L CB -1.102 40.980 42.059 0.039 0.000 0.896 659 L HN 0.331 nan 8.230 nan 0.000 0.433 660 S N -0.858 114.855 115.700 0.021 0.000 2.481 660 S HA -0.056 4.439 4.470 0.041 0.000 0.231 660 S C 1.137 175.745 174.600 0.013 0.000 0.996 660 S CA 0.639 58.848 58.200 0.015 0.000 0.942 660 S CB -0.509 62.699 63.200 0.013 0.000 0.768 660 S HN 0.371 nan 8.310 nan 0.000 0.520 661 V N -1.622 118.301 119.914 0.015 0.000 2.838 661 V HA 0.669 4.814 4.120 0.041 0.000 0.363 661 V C -0.516 175.586 176.094 0.014 0.000 1.324 661 V CA -0.686 61.621 62.300 0.013 0.000 1.220 661 V CB 0.193 32.023 31.823 0.011 0.000 1.328 661 V HN 0.188 nan 8.190 nan 0.000 0.595 662 V N 1.401 121.324 119.914 0.015 0.000 2.638 662 V HA 0.634 4.778 4.120 0.041 0.000 0.306 662 V C 0.795 176.897 176.094 0.013 0.000 1.052 662 V CA 0.601 62.910 62.300 0.015 0.000 0.885 662 V CB 2.408 34.242 31.823 0.019 0.000 0.999 662 V HN 0.578 nan 8.190 nan 0.000 0.424 663 S N 0.491 116.198 115.700 0.011 0.000 2.733 663 S HA 0.213 4.708 4.470 0.041 0.000 0.247 663 S C 0.115 174.720 174.600 0.009 0.000 1.043 663 S CA -0.569 57.636 58.200 0.009 0.000 1.066 663 S CB -0.031 63.173 63.200 0.008 0.000 1.045 663 S HN 0.698 nan 8.310 nan 0.000 0.586 664 D N 4.214 124.620 120.400 0.010 0.000 2.429 664 D HA 0.175 4.839 4.640 0.041 0.000 0.233 664 D C -1.498 174.807 176.300 0.008 0.000 1.202 664 D CA -0.487 53.519 54.000 0.010 0.000 0.879 664 D CB 0.102 40.909 40.800 0.012 0.000 1.212 664 D HN 0.130 nan 8.370 nan 0.000 0.465 665 P HA -0.127 nan 4.420 nan 0.000 0.207 665 P C 0.755 178.058 177.300 0.006 0.000 1.072 665 P CA 0.825 63.928 63.100 0.006 0.000 0.798 665 P CB 0.072 31.775 31.700 0.005 0.000 0.570 666 K N -0.392 120.011 120.400 0.005 0.000 2.574 666 K HA -0.084 4.260 4.320 0.041 0.000 0.193 666 K C 1.433 178.037 176.600 0.006 0.000 1.035 666 K CA 1.357 57.646 56.287 0.004 0.000 0.982 666 K CB -0.777 31.725 32.500 0.002 0.000 0.795 666 K HN 0.049 nan 8.250 nan 0.000 0.491 667 N N 1.353 120.058 118.700 0.008 0.000 2.376 667 N HA -0.091 4.673 4.740 0.041 0.000 0.177 667 N C 1.782 177.301 175.510 0.015 0.000 1.024 667 N CA 0.375 53.433 53.050 0.012 0.000 0.893 667 N CB 0.126 38.621 38.487 0.014 0.000 0.980 667 N HN 0.099 nan 8.380 nan 0.000 0.439 668 R N 1.236 121.744 120.500 0.013 0.000 2.115 668 R HA -0.027 4.338 4.340 0.041 0.000 0.230 668 R C 1.761 178.070 176.300 0.015 0.000 1.111 668 R CA 1.512 57.620 56.100 0.015 0.000 0.976 668 R CB -0.193 30.114 30.300 0.012 0.000 0.870 668 R HN 0.469 nan 8.270 nan 0.000 0.445 669 K N -1.504 118.902 120.400 0.011 0.000 2.379 669 K HA 0.233 4.578 4.320 0.041 0.000 0.194 669 K C 1.649 178.253 176.600 0.007 0.000 1.031 669 K CA 0.767 57.059 56.287 0.008 0.000 1.037 669 K CB 0.162 32.664 32.500 0.004 0.000 0.824 669 K HN 0.068 nan 8.250 nan 0.000 0.516 670 A N 1.694 124.519 122.820 0.008 0.000 1.969 670 A HA 0.016 4.360 4.320 0.041 0.000 0.218 670 A C 2.009 179.600 177.584 0.012 0.000 1.169 670 A CA 0.957 52.997 52.037 0.006 0.000 0.635 670 A CB -0.498 18.507 19.000 0.008 0.000 0.810 670 A HN 0.342 nan 8.150 nan 0.000 0.445 671 I N -0.535 120.051 120.570 0.026 0.000 2.617 671 I HA -0.111 4.084 4.170 0.041 0.000 0.256 671 I C 2.140 178.285 176.117 0.046 0.000 1.167 671 I CA 0.512 61.839 61.300 0.046 0.000 1.469 671 I CB -0.242 37.790 38.000 0.053 0.000 1.098 671 I HN 0.252 nan 8.210 nan 0.000 0.436 672 E N 1.282 121.500 120.200 0.029 0.000 2.031 672 E HA -0.202 4.173 4.350 0.041 0.000 0.193 672 E C 1.782 178.390 176.600 0.013 0.000 0.994 672 E CA 1.390 57.805 56.400 0.026 0.000 0.800 672 E CB -0.591 29.118 29.700 0.015 0.000 0.752 672 E HN 0.472 nan 8.360 nan 0.000 0.447 673 N N 1.120 119.816 118.700 -0.006 0.000 2.205 673 N HA -0.186 4.579 4.740 0.041 0.000 0.186 673 N C 1.777 177.246 175.510 -0.068 0.000 1.015 673 N CA 1.289 54.319 53.050 -0.034 0.000 0.862 673 N CB -0.207 38.257 38.487 -0.040 0.000 0.986 673 N HN 0.266 nan 8.380 nan 0.000 0.429 674 Q N 0.145 119.915 119.800 -0.050 0.000 2.046 674 Q HA -0.096 4.269 4.340 0.041 0.000 0.200 674 Q C 1.661 177.622 176.000 -0.066 0.000 0.975 674 Q CA 1.056 56.796 55.803 -0.105 0.000 0.836 674 Q CB 0.055 28.810 28.738 0.028 0.000 0.896 674 Q HN 0.269 nan 8.270 nan 0.000 0.428 675 I N 0.961 121.596 120.570 0.108 0.000 2.179 675 I HA -0.292 3.903 4.170 0.041 0.000 0.242 675 I C 2.629 178.828 176.117 0.136 0.000 1.088 675 I CA 1.594 63.021 61.300 0.211 0.000 1.357 675 I CB -1.303 36.786 38.000 0.148 0.000 1.051 675 I HN 0.389 nan 8.210 nan 0.000 0.409 676 R N 0.792 121.322 120.500 0.050 0.000 2.103 676 R HA -0.281 4.084 4.340 0.041 0.000 0.242 676 R C 2.313 178.615 176.300 0.003 0.000 1.142 676 R CA 2.125 58.242 56.100 0.028 0.000 0.960 676 R CB -0.193 30.106 30.300 -0.000 0.000 0.858 676 R HN 0.278 nan 8.270 nan 0.000 0.439 677 Q N -0.189 119.558 119.800 -0.089 0.000 2.079 677 Q HA -0.146 4.219 4.340 0.041 0.000 0.200 677 Q C 1.658 177.596 176.000 -0.104 0.000 0.974 677 Q CA 2.115 57.810 55.803 -0.179 0.000 0.840 677 Q CB -0.421 28.097 28.738 -0.366 0.000 0.898 677 Q HN 0.489 nan 8.270 nan 0.000 0.430 678 W N 0.701 122.021 121.300 0.034 0.000 2.358 678 W HA -0.111 4.573 4.660 0.041 0.000 0.303 678 W C 2.119 178.675 176.519 0.062 0.000 1.208 678 W CA 0.910 58.288 57.345 0.055 0.000 1.274 678 W CB 0.014 29.511 29.460 0.061 0.000 1.138 678 W HN 0.242 nan 8.180 nan 0.000 0.515 679 E N 0.278 120.651 120.200 0.288 0.000 2.058 679 E HA -0.275 4.100 4.350 0.041 0.000 0.194 679 E C 2.027 178.720 176.600 0.155 0.000 0.997 679 E CA 1.351 57.871 56.400 0.200 0.000 0.801 679 E CB -0.504 29.282 29.700 0.142 0.000 0.746 679 E HN 0.484 nan 8.360 nan 0.000 0.450 680 Q N 0.416 120.273 119.800 0.094 0.000 2.124 680 Q HA -0.135 4.230 4.340 0.041 0.000 0.202 680 Q C 1.967 177.950 176.000 -0.028 0.000 0.977 680 Q CA 0.956 56.782 55.803 0.038 0.000 0.850 680 Q CB -0.069 28.667 28.738 -0.003 0.000 0.901 680 Q HN 0.222 nan 8.270 nan 0.000 0.429 681 N N 0.791 119.471 118.700 -0.034 0.000 2.120 681 N HA -0.126 4.639 4.740 0.041 0.000 0.188 681 N C 1.816 177.138 175.510 -0.313 0.000 1.024 681 N CA 0.998 53.910 53.050 -0.230 0.000 0.852 681 N CB -0.310 38.175 38.487 -0.002 0.000 1.003 681 N HN 0.192 nan 8.380 nan 0.000 0.424 682 L N 1.204 122.493 121.223 0.109 0.000 2.083 682 L HA -0.122 4.242 4.340 0.041 0.000 0.209 682 L C 2.091 179.156 176.870 0.324 0.000 1.083 682 L CA 1.143 56.171 54.840 0.313 0.000 0.752 682 L CB -0.329 41.956 42.059 0.376 0.000 0.899 682 L HN 0.212 nan 8.230 nan 0.000 0.433 683 E N -0.056 120.277 120.200 0.221 0.000 2.110 683 E HA -0.270 4.105 4.350 0.041 0.000 0.193 683 E C 2.042 178.651 176.600 0.015 0.000 0.988 683 E CA 1.067 57.603 56.400 0.227 0.000 0.804 683 E CB 0.012 29.873 29.700 0.267 0.000 0.745 683 E HN 0.198 nan 8.360 nan 0.000 0.458 684 K N 0.879 121.220 120.400 -0.098 0.000 2.026 684 K HA -0.146 4.199 4.320 0.041 0.000 0.208 684 K C 1.656 178.208 176.600 -0.080 0.000 1.048 684 K CA 1.337 57.518 56.287 -0.176 0.000 0.929 684 K CB -0.381 31.932 32.500 -0.312 0.000 0.713 684 K HN -0.011 nan 8.250 nan 0.000 0.439 685 F N 0.878 120.836 119.950 0.013 0.000 2.134 685 F HA -0.138 4.413 4.527 0.041 0.000 0.299 685 F C 2.473 178.225 175.800 -0.080 0.000 1.097 685 F CA 1.489 59.458 58.000 -0.051 0.000 1.264 685 F CB -0.967 37.971 39.000 -0.102 0.000 1.001 685 F HN 0.234 nan 8.300 nan 0.000 0.479 686 H N -1.119 118.074 119.070 0.206 0.000 2.353 686 H HA -0.163 4.417 4.556 0.041 0.000 0.300 686 H C 2.247 177.614 175.328 0.065 0.000 1.090 686 H CA 1.846 57.975 56.048 0.135 0.000 1.327 686 H CB -0.458 29.393 29.762 0.149 0.000 1.383 686 H HN 0.196 nan 8.280 nan 0.000 0.508 687 M N 1.220 120.863 119.600 0.072 0.000 2.086 687 M HA -0.140 4.365 4.480 0.041 0.000 0.261 687 M C 1.473 177.747 176.300 -0.044 0.000 1.067 687 M CA 1.596 56.845 55.300 -0.085 0.000 1.116 687 M CB -0.331 32.122 32.600 -0.245 0.000 1.348 687 M HN 0.014 nan 8.290 nan 0.000 0.407 688 D N -0.279 120.108 120.400 -0.022 0.000 2.144 688 D HA -0.136 4.529 4.640 0.041 0.000 0.199 688 D C 2.012 178.260 176.300 -0.087 0.000 0.984 688 D CA 1.237 55.202 54.000 -0.058 0.000 0.834 688 D CB -0.506 40.313 40.800 0.030 0.000 0.955 688 D HN 0.360 nan 8.370 nan 0.000 0.465 689 L N 0.116 121.337 121.223 -0.003 0.000 2.017 689 L HA -0.131 4.234 4.340 0.041 0.000 0.208 689 L C 2.122 178.971 176.870 -0.034 0.000 1.073 689 L CA 1.449 56.277 54.840 -0.021 0.000 0.745 689 L CB -0.871 41.204 42.059 0.027 0.000 0.894 689 L HN -0.064 nan 8.230 nan 0.000 0.432 690 F N 0.418 120.306 119.950 -0.103 0.000 2.126 690 F HA -0.235 4.315 4.527 0.039 0.000 0.299 690 F C 2.779 178.431 175.800 -0.246 0.000 1.096 690 F CA 2.078 60.008 58.000 -0.117 0.000 1.255 690 F CB -0.292 38.667 39.000 -0.069 0.000 0.997 690 F HN 0.103 nan 8.300 nan 0.000 0.479 691 R N -0.379 119.972 120.500 -0.249 0.000 2.081 691 R HA -0.171 4.193 4.340 0.041 0.000 0.235 691 R C 2.182 177.921 176.300 -0.935 0.000 1.131 691 R CA 1.739 57.477 56.100 -0.602 0.000 0.960 691 R CB -0.169 29.789 30.300 -0.571 0.000 0.856 691 R HN 0.207 nan 8.270 nan 0.000 0.436 692 M N 0.202 119.405 119.600 -0.662 0.000 2.159 692 M HA -0.134 4.371 4.480 0.041 0.000 0.263 692 M C 2.063 178.123 176.300 -0.401 0.000 1.063 692 M CA 1.620 56.580 55.300 -0.566 0.000 1.110 692 M CB -0.724 31.674 32.600 -0.335 0.000 1.374 692 M HN 0.170 nan 8.290 nan 0.000 0.411 693 R N -1.054 119.218 120.500 -0.380 0.000 2.115 693 R HA -0.060 4.304 4.340 0.041 0.000 0.226 693 R C 2.423 178.517 176.300 -0.344 0.000 1.100 693 R CA 1.153 57.069 56.100 -0.308 0.000 0.980 693 R CB -0.439 29.688 30.300 -0.289 0.000 0.875 693 R HN 0.357 nan 8.270 nan 0.000 0.445 694 C N -0.261 118.728 119.300 -0.519 0.000 2.446 694 C HA -0.073 4.411 4.460 0.041 0.000 0.277 694 C C 2.334 177.186 174.990 -0.230 0.000 1.275 694 C CA 0.268 59.002 59.018 -0.472 0.000 1.727 694 C CB -0.779 26.502 27.740 -0.765 0.000 2.010 694 C HN 0.433 nan 8.230 nan 0.000 0.486 695 Y N 1.114 121.162 120.300 -0.419 0.000 2.145 695 Y HA -0.089 4.485 4.550 0.039 0.000 0.286 695 Y C 2.387 178.206 175.900 -0.136 0.000 1.145 695 Y CA 0.765 58.720 58.100 -0.242 0.000 1.148 695 Y CB -1.406 36.919 38.460 -0.224 0.000 0.981 695 Y HN 0.290 nan 8.280 nan 0.000 0.507 696 L N -0.674 120.559 121.223 0.017 0.000 2.012 696 L HA -0.240 4.124 4.340 0.041 0.000 0.210 696 L C 2.657 179.520 176.870 -0.011 0.000 1.073 696 L CA 1.325 56.160 54.840 -0.008 0.000 0.748 696 L CB -0.785 41.246 42.059 -0.048 0.000 0.891 696 L HN 0.172 nan 8.230 nan 0.000 0.431 697 A N -1.101 121.699 122.820 -0.033 0.000 1.933 697 A HA -0.180 4.165 4.320 0.041 0.000 0.218 697 A C 2.444 180.037 177.584 0.016 0.000 1.175 697 A CA 2.055 54.081 52.037 -0.017 0.000 0.628 697 A CB -0.513 18.465 19.000 -0.037 0.000 0.814 697 A HN 0.391 nan 8.150 nan 0.000 0.444 698 S N -0.504 115.226 115.700 0.049 0.000 2.428 698 S HA 0.085 4.580 4.470 0.041 0.000 0.230 698 S C 1.646 176.261 174.600 0.026 0.000 1.014 698 S CA 0.824 59.063 58.200 0.065 0.000 0.957 698 S CB -0.223 63.069 63.200 0.154 0.000 0.784 698 S HN 0.503 nan 8.310 nan 0.000 0.499 699 L N 0.622 121.858 121.223 0.022 0.000 2.307 699 L HA 0.084 4.448 4.340 0.041 0.000 0.211 699 L C 1.883 178.754 176.870 0.002 0.000 1.099 699 L CA 0.878 55.723 54.840 0.008 0.000 0.816 699 L CB -0.166 41.903 42.059 0.016 0.000 0.952 699 L HN 0.300 nan 8.230 nan 0.000 0.455 700 Q N -0.772 119.029 119.800 0.002 0.000 2.247 700 Q HA 0.197 4.562 4.340 0.041 0.000 0.211 700 Q C 1.257 177.255 176.000 -0.004 0.000 0.861 700 Q CA 0.475 56.277 55.803 -0.002 0.000 0.949 700 Q CB 1.092 29.828 28.738 -0.004 0.000 1.115 700 Q HN 0.475 nan 8.270 nan 0.000 0.507 701 G N 0.708 109.506 108.800 -0.003 0.000 2.184 701 G HA2 -0.283 3.702 3.960 0.041 0.000 0.264 701 G HA3 -0.283 3.702 3.960 0.041 0.000 0.264 701 G C 0.490 175.389 174.900 -0.001 0.000 0.975 701 G CA -0.096 45.002 45.100 -0.004 0.000 0.642 701 G HN 0.527 nan 8.290 nan 0.000 0.536 702 G N -0.622 108.177 108.800 -0.001 0.000 2.588 702 G HA2 0.483 4.468 3.960 0.041 0.000 0.278 702 G HA3 0.483 4.468 3.960 0.041 0.000 0.278 702 G C 0.005 174.908 174.900 0.005 0.000 1.307 702 G CA 0.281 45.381 45.100 -0.000 0.000 1.016 702 G HN 0.563 nan 8.290 nan 0.000 0.503 703 E N -1.008 119.196 120.200 0.007 0.000 2.331 703 E HA 0.252 4.626 4.350 0.041 0.000 0.272 703 E C 0.076 176.679 176.600 0.005 0.000 1.036 703 E CA -0.465 55.945 56.400 0.016 0.000 0.864 703 E CB 0.565 30.279 29.700 0.023 0.000 1.035 703 E HN 0.242 nan 8.360 nan 0.000 0.408 704 L N 5.666 126.899 121.223 0.016 0.000 2.461 704 L HA 0.193 4.558 4.340 0.041 0.000 0.272 704 L C -1.671 175.182 176.870 -0.029 0.000 1.197 704 L CA -1.591 53.238 54.840 -0.019 0.000 0.836 704 L CB 0.090 42.172 42.059 0.039 0.000 1.105 704 L HN 0.562 nan 8.230 nan 0.000 0.477 705 P HA -0.081 nan 4.420 nan 0.000 0.267 705 P C -0.802 176.613 177.300 0.192 0.000 1.200 705 P CA -0.262 62.808 63.100 -0.049 0.000 0.772 705 P CB 0.389 31.923 31.700 -0.278 0.000 0.855 706 N N 3.628 122.460 118.700 0.221 0.000 2.438 706 N HA 0.010 4.775 4.740 0.041 0.000 0.267 706 N C -1.110 174.593 175.510 0.322 0.000 1.222 706 N CA -1.676 51.510 53.050 0.226 0.000 0.930 706 N CB 0.311 38.881 38.487 0.138 0.000 1.083 706 N HN 0.266 nan 8.380 nan 0.000 0.476 707 P HA -0.143 nan 4.420 nan 0.000 0.219 707 P C 0.533 177.822 177.300 -0.018 0.000 1.146 707 P CA 1.284 64.433 63.100 0.081 0.000 0.808 707 P CB 0.422 32.182 31.700 0.100 0.000 0.779 708 K N -0.190 120.232 120.400 0.037 0.000 2.211 708 K HA 0.003 4.347 4.320 0.041 0.000 0.203 708 K C 2.280 178.878 176.600 -0.002 0.000 1.050 708 K CA 1.046 57.335 56.287 0.004 0.000 0.945 708 K CB -0.233 32.278 32.500 0.019 0.000 0.732 708 K HN 0.103 nan 8.250 nan 0.000 0.451 709 S N 1.306 117.032 115.700 0.042 0.000 2.406 709 S HA -0.095 4.400 4.470 0.041 0.000 0.228 709 S C 1.742 176.352 174.600 0.016 0.000 1.020 709 S CA 0.743 58.974 58.200 0.051 0.000 0.965 709 S CB -0.082 63.189 63.200 0.118 0.000 0.798 709 S HN 0.192 nan 8.310 nan 0.000 0.488 710 L N 1.841 123.052 121.223 -0.020 0.000 2.068 710 L HA 0.191 4.555 4.340 0.041 0.000 0.204 710 L C 1.808 178.658 176.870 -0.034 0.000 1.076 710 L CA 1.518 56.326 54.840 -0.053 0.000 0.753 710 L CB -0.661 41.191 42.059 -0.346 0.000 0.910 710 L HN 0.231 nan 8.230 nan 0.000 0.439 711 L N -0.024 121.143 121.223 -0.095 0.000 2.265 711 L HA -0.149 4.216 4.340 0.041 0.000 0.215 711 L C 2.520 179.276 176.870 -0.190 0.000 1.117 711 L CA 0.871 55.606 54.840 -0.176 0.000 0.782 711 L CB -0.917 41.052 42.059 -0.149 0.000 0.914 711 L HN 0.416 nan 8.230 nan 0.000 0.441 712 A N -0.032 122.710 122.820 -0.131 0.000 2.121 712 A HA 0.035 4.379 4.320 0.041 0.000 0.218 712 A C 2.232 179.720 177.584 -0.161 0.000 1.154 712 A CA 1.310 53.273 52.037 -0.123 0.000 0.679 712 A CB -0.348 18.604 19.000 -0.081 0.000 0.795 712 A HN 0.372 nan 8.150 nan 0.000 0.458 713 A N -0.805 121.889 122.820 -0.209 0.000 2.307 713 A HA 0.328 4.673 4.320 0.041 0.000 0.218 713 A C 0.808 178.336 177.584 -0.093 0.000 1.228 713 A CA 0.265 52.164 52.037 -0.229 0.000 0.857 713 A CB -0.454 18.205 19.000 -0.568 0.000 0.897 713 A HN 0.227 nan 8.150 nan 0.000 0.495 714 T N 2.447 116.839 114.554 -0.271 0.000 2.752 714 T HA 0.340 4.715 4.350 0.041 0.000 0.295 714 T C 0.775 175.359 174.700 -0.193 0.000 0.923 714 T CA 0.354 62.189 62.100 -0.442 0.000 1.112 714 T CB 0.595 68.991 68.868 -0.787 0.000 0.884 714 T HN 0.552 nan 8.240 nan 0.000 0.525 715 S N 3.997 119.652 115.700 -0.075 0.000 2.589 715 S HA 0.201 4.696 4.470 0.041 0.000 0.265 715 S C 1.455 176.023 174.600 -0.053 0.000 1.342 715 S CA -0.781 57.404 58.200 -0.025 0.000 1.005 715 S CB 0.897 64.118 63.200 0.035 0.000 0.909 715 S HN 0.701 nan 8.310 nan 0.000 0.555 716 R N 1.098 121.579 120.500 -0.032 0.000 2.083 716 R HA -0.054 4.311 4.340 0.041 0.000 0.237 716 R C -0.721 175.561 176.300 -0.030 0.000 1.137 716 R CA 1.831 57.910 56.100 -0.035 0.000 0.951 716 R CB -1.779 28.510 30.300 -0.020 0.000 0.851 716 R HN 0.579 nan 8.270 nan 0.000 0.434 717 P HA -0.052 nan 4.420 nan 0.000 0.217 717 P C 1.005 178.301 177.300 -0.008 0.000 1.150 717 P CA 1.337 64.434 63.100 -0.005 0.000 0.832 717 P CB 0.125 31.830 31.700 0.009 0.000 0.787 718 S N -0.591 115.104 115.700 -0.010 0.000 2.368 718 S HA -0.103 4.392 4.470 0.041 0.000 0.224 718 S C 1.715 176.277 174.600 -0.062 0.000 1.029 718 S CA 1.179 59.374 58.200 -0.008 0.000 0.988 718 S CB -0.517 62.695 63.200 0.019 0.000 0.838 718 S HN 0.246 nan 8.310 nan 0.000 0.462 719 K N 1.110 121.448 120.400 -0.104 0.000 2.002 719 K HA 0.006 4.351 4.320 0.041 0.000 0.209 719 K C 2.017 178.577 176.600 -0.066 0.000 1.048 719 K CA 1.072 57.291 56.287 -0.113 0.000 0.930 719 K CB -0.419 32.011 32.500 -0.117 0.000 0.714 719 K HN 0.260 nan 8.250 nan 0.000 0.438 720 L N 0.596 121.790 121.223 -0.047 0.000 2.079 720 L HA -0.218 4.147 4.340 0.041 0.000 0.210 720 L C 2.584 179.439 176.870 -0.025 0.000 1.081 720 L CA 1.124 55.945 54.840 -0.033 0.000 0.752 720 L CB -0.579 41.465 42.059 -0.025 0.000 0.896 720 L HN 0.254 nan 8.230 nan 0.000 0.433 721 A N 0.044 122.853 122.820 -0.019 0.000 1.898 721 A HA -0.137 4.208 4.320 0.041 0.000 0.216 721 A C 2.207 179.784 177.584 -0.011 0.000 1.181 721 A CA 1.299 53.330 52.037 -0.010 0.000 0.620 721 A CB -0.602 18.400 19.000 0.003 0.000 0.819 721 A HN 0.370 nan 8.150 nan 0.000 0.442 722 L N -0.760 120.454 121.223 -0.016 0.000 2.217 722 L HA -0.056 4.309 4.340 0.041 0.000 0.211 722 L C 2.746 179.601 176.870 -0.025 0.000 1.107 722 L CA 0.758 55.589 54.840 -0.015 0.000 0.783 722 L CB -0.688 41.358 42.059 -0.022 0.000 0.919 722 L HN 0.494 nan 8.230 nan 0.000 0.442 723 G N -0.042 108.739 108.800 -0.032 0.000 2.418 723 G HA2 -0.216 3.768 3.960 0.041 0.000 0.217 723 G HA3 -0.216 3.768 3.960 0.041 0.000 0.217 723 G C 1.763 176.648 174.900 -0.026 0.000 1.158 723 G CA 0.281 45.363 45.100 -0.031 0.000 0.771 723 G HN 0.250 nan 8.290 nan 0.000 0.545 724 R N -0.357 120.130 120.500 -0.023 0.000 2.115 724 R HA 0.108 4.473 4.340 0.041 0.000 0.230 724 R C 2.543 178.829 176.300 -0.023 0.000 1.111 724 R CA 0.838 56.925 56.100 -0.021 0.000 0.976 724 R CB -0.444 29.845 30.300 -0.019 0.000 0.870 724 R HN 0.409 nan 8.270 nan 0.000 0.445 725 L N -0.479 120.731 121.223 -0.022 0.000 2.083 725 L HA -0.090 4.274 4.340 0.041 0.000 0.209 725 L C 1.269 178.122 176.870 -0.029 0.000 1.083 725 L CA 1.918 56.744 54.840 -0.025 0.000 0.752 725 L CB -0.107 41.941 42.059 -0.019 0.000 0.899 725 L HN 0.487 nan 8.230 nan 0.000 0.433 726 G N -1.190 107.594 108.800 -0.027 0.000 2.218 726 G HA2 -0.208 3.777 3.960 0.041 0.000 0.216 726 G HA3 -0.208 3.777 3.960 0.041 0.000 0.216 726 G C -0.001 174.883 174.900 -0.026 0.000 0.994 726 G CA -0.009 45.074 45.100 -0.028 0.000 0.637 726 G HN 0.229 nan 8.290 nan 0.000 0.505 727 V N 1.425 121.326 119.914 -0.021 0.000 2.444 727 V HA 0.702 4.847 4.120 0.041 0.000 0.294 727 V C -0.094 175.997 176.094 -0.005 0.000 1.022 727 V CA -0.563 61.730 62.300 -0.011 0.000 0.850 727 V CB 1.863 33.681 31.823 -0.008 0.000 0.992 727 V HN 0.389 nan 8.190 nan 0.000 0.426 728 L N 6.086 127.303 121.223 -0.009 0.000 2.384 728 L HA 0.745 5.110 4.340 0.041 0.000 0.261 728 L C -0.033 176.832 176.870 -0.009 0.000 1.024 728 L CA 0.324 55.151 54.840 -0.022 0.000 0.899 728 L CB 0.933 42.963 42.059 -0.049 0.000 1.243 728 L HN 0.912 nan 8.230 nan 0.000 0.449 729 S N 1.502 117.216 115.700 0.024 0.000 2.688 729 S HA 0.360 4.855 4.470 0.041 0.000 0.275 729 S C 0.605 175.261 174.600 0.093 0.000 1.175 729 S CA -0.632 57.595 58.200 0.044 0.000 0.818 729 S CB 1.524 64.766 63.200 0.070 0.000 1.157 729 S HN 0.031 nan 8.310 nan 0.000 0.482 730 V N 1.729 121.690 119.914 0.078 0.000 2.332 730 V HA -0.156 3.988 4.120 0.041 0.000 0.248 730 V C 2.675 178.871 176.094 0.169 0.000 1.055 730 V CA 2.713 65.057 62.300 0.072 0.000 1.038 730 V CB -1.290 30.491 31.823 -0.069 0.000 0.651 730 V HN 0.906 nan 8.190 nan 0.000 0.450 731 S N 0.724 116.533 115.700 0.182 0.000 2.356 731 S HA -0.199 4.296 4.470 0.041 0.000 0.223 731 S C 2.202 176.908 174.600 0.177 0.000 1.032 731 S CA 1.739 60.067 58.200 0.214 0.000 1.005 731 S CB -0.455 62.861 63.200 0.193 0.000 0.867 731 S HN 0.816 nan 8.310 nan 0.000 0.449 732 S N 1.463 117.246 115.700 0.139 0.000 2.402 732 S HA -0.037 4.458 4.470 0.041 0.000 0.229 732 S C 1.656 176.370 174.600 0.190 0.000 1.021 732 S CA 0.616 58.881 58.200 0.109 0.000 0.974 732 S CB -0.670 62.570 63.200 0.067 0.000 0.800 732 S HN 0.389 nan 8.310 nan 0.000 0.484 733 F N 2.984 122.953 119.950 0.032 0.000 2.171 733 F HA -0.037 4.514 4.527 0.040 0.000 0.300 733 F C 2.293 178.147 175.800 0.090 0.000 1.090 733 F CA 1.439 59.456 58.000 0.028 0.000 1.293 733 F CB -1.234 37.758 39.000 -0.012 0.000 1.013 733 F HN 0.468 nan 8.300 nan 0.000 0.486 734 H N -0.509 118.551 119.070 -0.017 0.000 2.353 734 H HA -0.072 4.508 4.556 0.041 0.000 0.300 734 H C 2.176 177.480 175.328 -0.040 0.000 1.090 734 H CA 0.991 56.976 56.048 -0.105 0.000 1.327 734 H CB 0.094 29.857 29.762 0.002 0.000 1.383 734 H HN 0.276 nan 8.280 nan 0.000 0.508 735 A N 1.036 123.833 122.820 -0.038 0.000 1.933 735 A HA -0.139 4.206 4.320 0.041 0.000 0.218 735 A C 2.350 179.906 177.584 -0.046 0.000 1.175 735 A CA 1.252 53.221 52.037 -0.114 0.000 0.628 735 A CB -0.641 18.317 19.000 -0.070 0.000 0.814 735 A HN 0.456 nan 8.150 nan 0.000 0.444 736 L N -0.181 121.060 121.223 0.029 0.000 2.056 736 L HA -0.082 4.283 4.340 0.041 0.000 0.207 736 L C 2.375 179.257 176.870 0.021 0.000 1.078 736 L CA 1.809 56.682 54.840 0.054 0.000 0.749 736 L CB -0.497 41.656 42.059 0.157 0.000 0.901 736 L HN 0.146 nan 8.230 nan 0.000 0.433 737 V N -1.280 118.623 119.914 -0.018 0.000 2.427 737 V HA -0.320 3.825 4.120 0.041 0.000 0.248 737 V C 2.598 178.675 176.094 -0.029 0.000 1.051 737 V CA 1.780 64.049 62.300 -0.050 0.000 1.048 737 V CB -0.737 31.004 31.823 -0.136 0.000 0.666 737 V HN 0.619 nan 8.190 nan 0.000 0.456 738 C N 0.623 119.900 119.300 -0.038 0.000 2.435 738 C HA -0.107 4.378 4.460 0.041 0.000 0.279 738 C C 3.191 178.161 174.990 -0.034 0.000 1.321 738 C CA 1.233 60.225 59.018 -0.043 0.000 1.752 738 C CB -1.149 26.520 27.740 -0.118 0.000 1.959 738 C HN 0.758 nan 8.230 nan 0.000 0.500 739 S N 0.876 116.555 115.700 -0.034 0.000 2.474 739 S HA -0.113 4.382 4.470 0.041 0.000 0.235 739 S C 1.692 176.282 174.600 -0.018 0.000 0.997 739 S CA 1.014 59.199 58.200 -0.025 0.000 0.949 739 S CB -0.364 62.823 63.200 -0.021 0.000 0.766 739 S HN 0.706 nan 8.310 nan 0.000 0.517 740 R N 1.494 121.984 120.500 -0.017 0.000 2.062 740 R HA 0.214 4.579 4.340 0.041 0.000 0.218 740 R C 1.545 177.833 176.300 -0.020 0.000 1.161 740 R CA 0.836 56.925 56.100 -0.018 0.000 0.994 740 R CB -1.271 29.018 30.300 -0.019 0.000 0.888 740 R HN 0.588 nan 8.270 nan 0.000 0.442 741 D N 0.000 120.388 120.400 -0.020 0.000 6.856 741 D HA 0.000 4.665 4.640 0.041 0.000 0.175 741 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 741 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 741 D HN 0.000 nan 8.370 nan 0.000 0.683