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 3fw0_1_A DATA FIRST_RESID 492 DATA SEQUENCE HHHHHHDFHV EEELDWPGVY LLPGQVSGVA LDSKNNLVIF HRGDHVWDGN DATA SEQUENCE SFDSKFVYQQ RGLGPIEEDT ILVIDPNNAE ILQSSGKNLF YLPHGLSIDT DATA SEQUENCE DGNYWVTDVA LHQVFKLDPH SKEGPLLILG RSMQPGSDQN HFcQPTDVAV DATA SEQUENCE EPSTGAVFVS DGYcNSRIVQ FSPSGKFVTQ WGEESSGSSP RPGQFSVPHS DATA SEQUENCE LALVPHLDQL CVADRENGRI QCFKTDTKEF VREIKHASFG RNVFAISYIP DATA SEQUENCE GFLFAVNGKP YFGDQEPVQG FVMNFSSGEI IDVFKPVRKH FDMPHDIVAS DATA SEQUENCE EDGTVYIGDA HTNTVWKFTL TEKMEHRSV 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 492 H HA 0.000 nan 4.556 nan 0.000 0.296 492 H C 0.000 175.197 175.328 -0.218 0.000 0.993 492 H CA 0.000 55.863 56.048 -0.309 0.000 1.023 492 H CB 0.000 29.615 29.762 -0.245 0.000 1.292 493 H N -0.686 118.606 119.070 0.370 0.000 4.577 493 H HA 0.199 4.758 4.556 0.004 0.000 0.128 493 H C 0.144 175.626 175.328 0.257 0.000 1.298 493 H CA -0.467 55.807 56.048 0.377 0.000 1.079 493 H CB -0.157 29.823 29.762 0.364 0.000 1.566 493 H HN 0.472 nan 8.280 nan 0.000 0.316 494 H N 1.474 120.728 119.070 0.307 0.000 3.034 494 H HA -0.036 4.523 4.556 0.004 0.000 0.324 494 H C -0.415 174.995 175.328 0.136 0.000 1.015 494 H CA 0.672 56.865 56.048 0.242 0.000 1.429 494 H CB 0.337 30.218 29.762 0.197 0.000 1.429 494 H HN 0.422 nan 8.280 nan 0.000 0.585 495 H N 2.623 121.630 119.070 -0.105 0.000 2.565 495 H HA 0.088 4.646 4.556 0.004 0.000 0.231 495 H C 0.031 175.409 175.328 0.084 0.000 1.692 495 H CA -0.175 55.874 56.048 0.001 0.000 1.269 495 H CB -0.311 29.407 29.762 -0.073 0.000 1.615 495 H HN 0.557 nan 8.280 nan 0.000 0.554 496 H N -0.361 118.753 119.070 0.072 0.000 2.499 496 H HA 0.249 4.808 4.556 0.004 0.000 0.352 496 H C 0.019 175.421 175.328 0.125 0.000 1.237 496 H CA -0.565 55.515 56.048 0.053 0.000 1.343 496 H CB 0.794 30.528 29.762 -0.047 0.000 1.578 496 H HN 0.550 nan 8.280 nan 0.000 0.577 497 H N 0.753 119.766 119.070 -0.095 0.000 2.690 497 H HA -0.038 4.520 4.556 0.004 0.000 0.365 497 H C 0.244 175.637 175.328 0.109 0.000 1.142 497 H CA -0.175 55.918 56.048 0.075 0.000 1.417 497 H CB 0.950 30.784 29.762 0.120 0.000 1.446 497 H HN 0.754 nan 8.280 nan 0.000 0.599 498 D N 3.151 123.510 120.400 -0.069 0.000 2.340 498 D HA -0.033 4.609 4.640 0.004 0.000 0.220 498 D C -0.314 175.524 176.300 -0.770 0.000 1.039 498 D CA 0.487 54.356 54.000 -0.219 0.000 0.866 498 D CB 0.245 40.865 40.800 -0.299 0.000 0.913 498 D HN 0.239 nan 8.370 nan 0.000 0.523 499 F N 0.920 120.613 119.950 -0.429 0.000 2.420 499 F HA 0.258 4.787 4.527 0.004 0.000 0.352 499 F C 0.650 176.194 175.800 -0.427 0.000 1.108 499 F CA -0.265 57.504 58.000 -0.386 0.000 1.162 499 F CB 0.710 39.624 39.000 -0.142 0.000 1.118 499 F HN -0.147 nan 8.300 nan 0.000 0.510 500 H N 0.664 119.830 119.070 0.159 0.000 2.717 500 H HA 0.641 5.199 4.556 0.004 0.000 0.366 500 H C -1.221 174.103 175.328 -0.006 0.000 1.132 500 H CA -1.220 54.878 56.048 0.084 0.000 1.180 500 H CB 1.748 31.550 29.762 0.068 0.000 1.678 500 H HN 0.284 nan 8.280 nan 0.000 0.537 501 V N 2.443 122.369 119.914 0.021 0.000 2.384 501 V HA 0.297 4.420 4.120 0.004 0.000 0.287 501 V C -0.141 175.897 176.094 -0.094 0.000 1.020 501 V CA -0.547 61.608 62.300 -0.242 0.000 0.850 501 V CB 1.351 32.605 31.823 -0.948 0.000 0.987 501 V HN 0.790 nan 8.190 nan 0.000 0.436 502 E N 2.143 122.347 120.200 0.006 0.000 2.256 502 E HA 0.378 4.731 4.350 0.004 0.000 0.267 502 E C -0.638 176.041 176.600 0.132 0.000 0.892 502 E CA -0.743 55.715 56.400 0.097 0.000 0.775 502 E CB 2.369 32.093 29.700 0.040 0.000 1.207 502 E HN 0.757 nan 8.360 nan 0.000 0.420 503 E N 2.062 122.313 120.200 0.086 0.000 2.415 503 E HA -0.083 4.269 4.350 0.004 0.000 0.263 503 E C -0.648 175.861 176.600 -0.151 0.000 0.995 503 E CA 0.144 56.386 56.400 -0.264 0.000 0.915 503 E CB 0.645 30.141 29.700 -0.339 0.000 0.951 503 E HN 0.387 nan 8.360 nan 0.000 0.449 504 E N 5.071 125.157 120.200 -0.191 0.000 2.003 504 E HA 0.028 4.380 4.350 0.004 0.000 0.279 504 E C 0.716 177.320 176.600 0.005 0.000 1.132 504 E CA -0.198 56.155 56.400 -0.078 0.000 0.888 504 E CB 0.431 30.070 29.700 -0.102 0.000 1.056 504 E HN 0.665 nan 8.360 nan 0.000 0.399 505 L N 3.488 124.724 121.223 0.022 0.000 2.291 505 L HA -0.114 4.228 4.340 0.004 0.000 0.214 505 L C 1.541 178.470 176.870 0.099 0.000 1.120 505 L CA 0.701 55.572 54.840 0.052 0.000 0.799 505 L CB -0.253 41.828 42.059 0.037 0.000 0.925 505 L HN 0.551 nan 8.230 nan 0.000 0.446 506 D N -2.007 118.459 120.400 0.110 0.000 2.328 506 D HA -0.154 4.488 4.640 0.004 0.000 0.226 506 D C 0.353 176.767 176.300 0.190 0.000 1.066 506 D CA -0.298 53.777 54.000 0.126 0.000 0.861 506 D CB -0.256 40.599 40.800 0.093 0.000 0.912 506 D HN 0.166 nan 8.370 nan 0.000 0.521 507 W N 2.028 123.334 121.300 0.010 0.000 2.358 507 W HA 0.384 5.046 4.660 0.004 0.000 0.307 507 W C -2.073 174.461 176.519 0.026 0.000 1.203 507 W CA -2.462 54.894 57.345 0.018 0.000 1.279 507 W CB 1.535 30.992 29.460 -0.005 0.000 1.264 507 W HN -0.150 nan 8.180 nan 0.000 0.474 508 P HA 0.070 nan 4.420 nan 0.000 0.249 508 P C 1.521 178.501 177.300 -0.533 0.000 1.229 508 P CA 0.670 63.653 63.100 -0.196 0.000 0.788 508 P CB 0.327 31.978 31.700 -0.081 0.000 1.072 509 G N 0.288 108.248 108.800 -1.401 0.000 2.470 509 G HA2 -0.185 3.777 3.960 0.004 0.000 0.220 509 G HA3 -0.185 3.777 3.960 0.004 0.000 0.220 509 G C 1.432 175.911 174.900 -0.702 0.000 1.121 509 G CA 0.243 44.477 45.100 -1.444 0.000 0.766 509 G HN 0.182 nan 8.290 nan 0.000 0.553 510 V N -0.194 119.368 119.914 -0.586 0.000 2.720 510 V HA -0.164 3.959 4.120 0.004 0.000 0.256 510 V C 2.012 177.752 176.094 -0.590 0.000 1.082 510 V CA 1.189 63.154 62.300 -0.557 0.000 1.101 510 V CB -0.657 30.832 31.823 -0.556 0.000 0.693 510 V HN 0.588 nan 8.190 nan 0.000 0.479 511 Y N -1.467 118.694 120.300 -0.232 0.000 2.511 511 Y HA 0.239 4.792 4.550 0.004 0.000 0.279 511 Y C 0.954 176.748 175.900 -0.177 0.000 1.157 511 Y CA -0.637 57.357 58.100 -0.176 0.000 1.300 511 Y CB 0.200 38.567 38.460 -0.155 0.000 1.052 511 Y HN 0.182 nan 8.280 nan 0.000 0.529 512 L N 1.088 122.234 121.223 -0.129 0.000 2.456 512 L HA 0.070 4.412 4.340 0.004 0.000 0.272 512 L C -0.295 176.494 176.870 -0.135 0.000 1.189 512 L CA 0.424 55.181 54.840 -0.140 0.000 0.846 512 L CB 0.421 42.366 42.059 -0.190 0.000 1.111 512 L HN 0.137 nan 8.230 nan 0.000 0.475 513 L N 7.322 128.477 121.223 -0.113 0.000 2.599 513 L HA 0.373 4.715 4.340 0.004 0.000 0.241 513 L C -1.862 174.935 176.870 -0.121 0.000 1.207 513 L CA -1.433 53.349 54.840 -0.097 0.000 0.987 513 L CB 0.193 42.220 42.059 -0.053 0.000 1.318 513 L HN 0.633 nan 8.230 nan 0.000 0.458 514 P HA 0.345 nan 4.420 nan 0.000 0.306 514 P C 0.350 177.616 177.300 -0.058 0.000 1.309 514 P CA -0.248 62.683 63.100 -0.282 0.000 0.759 514 P CB 1.054 32.421 31.700 -0.555 0.000 1.314 515 G N -0.756 108.137 108.800 0.155 0.000 2.485 515 G HA2 0.118 4.081 3.960 0.004 0.000 0.260 515 G HA3 0.118 4.081 3.960 0.004 0.000 0.260 515 G C -0.419 174.541 174.900 0.101 0.000 1.459 515 G CA -0.566 44.633 45.100 0.165 0.000 1.060 515 G HN 0.564 nan 8.290 nan 0.000 0.546 516 Q N -0.401 119.447 119.800 0.080 0.000 2.255 516 Q HA 0.200 4.542 4.340 0.004 0.000 0.280 516 Q C -0.486 175.513 176.000 -0.001 0.000 1.068 516 Q CA -0.166 55.658 55.803 0.035 0.000 0.911 516 Q CB 1.335 30.097 28.738 0.041 0.000 1.157 516 Q HN 0.118 nan 8.270 nan 0.000 0.380 517 V N 3.292 123.202 119.914 -0.007 0.000 2.370 517 V HA -0.036 4.086 4.120 0.004 0.000 0.257 517 V C 1.248 177.318 176.094 -0.039 0.000 1.064 517 V CA 0.593 62.899 62.300 0.010 0.000 0.975 517 V CB 0.481 32.320 31.823 0.027 0.000 1.067 517 V HN 0.914 nan 8.190 nan 0.000 0.485 518 S N 3.101 118.741 115.700 -0.100 0.000 2.483 518 S HA 0.299 4.772 4.470 0.004 0.000 0.221 518 S C 0.823 175.519 174.600 0.160 0.000 1.030 518 S CA 0.349 58.440 58.200 -0.182 0.000 0.925 518 S CB 0.550 63.544 63.200 -0.343 0.000 0.795 518 S HN 0.873 nan 8.310 nan 0.000 0.511 519 G N 0.930 109.826 108.800 0.161 0.000 2.706 519 G HA2 0.599 4.562 3.960 0.004 0.000 0.297 519 G HA3 0.599 4.562 3.960 0.004 0.000 0.297 519 G C -1.190 173.801 174.900 0.151 0.000 1.403 519 G CA -0.337 44.882 45.100 0.198 0.000 0.954 519 G HN 0.914 nan 8.290 nan 0.000 0.500 520 V N -1.624 118.358 119.914 0.114 0.000 2.962 520 V HA 1.030 5.153 4.120 0.004 0.000 0.313 520 V C -0.028 176.084 176.094 0.029 0.000 1.099 520 V CA -0.587 61.751 62.300 0.063 0.000 0.971 520 V CB 1.227 33.108 31.823 0.097 0.000 1.028 520 V HN 2.092 nan 8.190 nan 0.000 0.430 521 A N 2.876 125.680 122.820 -0.028 0.000 2.599 521 A HA 0.907 5.229 4.320 0.004 0.000 0.290 521 A C -1.668 175.884 177.584 -0.053 0.000 1.101 521 A CA -0.796 51.231 52.037 -0.016 0.000 0.674 521 A CB 1.650 20.642 19.000 -0.014 0.000 1.277 521 A HN 1.075 nan 8.150 nan 0.000 0.419 522 L N 1.625 122.846 121.223 -0.004 0.000 2.346 522 L HA 0.466 4.808 4.340 0.004 0.000 0.276 522 L C -0.482 176.415 176.870 0.045 0.000 1.006 522 L CA -0.917 53.919 54.840 -0.006 0.000 0.817 522 L CB 1.964 44.036 42.059 0.022 0.000 1.272 522 L HN 0.965 nan 8.230 nan 0.000 0.421 523 D N 0.174 120.607 120.400 0.053 0.000 2.478 523 D HA 0.099 4.742 4.640 0.004 0.000 0.269 523 D C 1.067 177.415 176.300 0.080 0.000 1.232 523 D CA -0.288 53.768 54.000 0.095 0.000 1.059 523 D CB 0.662 41.537 40.800 0.126 0.000 1.104 523 D HN 0.448 nan 8.370 nan 0.000 0.566 524 S N -1.145 114.606 115.700 0.084 0.000 2.447 524 S HA -0.107 4.365 4.470 0.004 0.000 0.233 524 S C 1.164 175.804 174.600 0.066 0.000 1.006 524 S CA 0.407 58.651 58.200 0.073 0.000 0.957 524 S CB -0.315 62.928 63.200 0.071 0.000 0.773 524 S HN 0.385 nan 8.310 nan 0.000 0.507 525 K N 1.590 122.031 120.400 0.068 0.000 2.410 525 K HA 0.248 4.570 4.320 0.004 0.000 0.200 525 K C 0.342 176.980 176.600 0.062 0.000 1.023 525 K CA -0.122 56.203 56.287 0.063 0.000 1.149 525 K CB -0.595 31.944 32.500 0.065 0.000 0.859 525 K HN 0.437 nan 8.250 nan 0.000 0.514 526 N N 1.507 120.242 118.700 0.060 0.000 2.800 526 N HA -0.192 4.551 4.740 0.004 0.000 0.250 526 N C -0.976 174.559 175.510 0.042 0.000 1.078 526 N CA 0.335 53.419 53.050 0.056 0.000 0.804 526 N CB -1.124 37.402 38.487 0.066 0.000 1.135 526 N HN 0.465 nan 8.380 nan 0.000 0.565 527 N N 0.506 119.227 118.700 0.036 0.000 2.479 527 N HA 0.186 4.929 4.740 0.004 0.000 0.257 527 N C 0.219 175.680 175.510 -0.082 0.000 1.232 527 N CA -0.320 52.737 53.050 0.013 0.000 0.920 527 N CB 0.674 39.187 38.487 0.043 0.000 1.105 527 N HN 0.179 nan 8.380 nan 0.000 0.444 528 L N 2.503 123.620 121.223 -0.178 0.000 2.331 528 L HA 0.349 4.692 4.340 0.004 0.000 0.278 528 L C -1.026 175.747 176.870 -0.161 0.000 1.106 528 L CA -0.155 54.473 54.840 -0.354 0.000 0.824 528 L CB 0.823 42.512 42.059 -0.617 0.000 1.142 528 L HN 0.220 nan 8.230 nan 0.000 0.443 529 V N 6.943 126.761 119.914 -0.160 0.000 2.409 529 V HA 0.464 4.587 4.120 0.004 0.000 0.291 529 V C 0.085 176.109 176.094 -0.117 0.000 1.020 529 V CA -0.516 61.696 62.300 -0.147 0.000 0.848 529 V CB 1.314 32.997 31.823 -0.234 0.000 0.990 529 V HN 0.795 nan 8.190 nan 0.000 0.430 530 I N 1.260 121.796 120.570 -0.056 0.000 2.693 530 I HA 0.726 4.899 4.170 0.004 0.000 0.303 530 I C -1.513 174.686 176.117 0.137 0.000 1.025 530 I CA -0.633 60.688 61.300 0.036 0.000 1.086 530 I CB 2.213 40.246 38.000 0.055 0.000 1.268 530 I HN 0.453 nan 8.210 nan 0.000 0.440 531 F N 5.456 125.382 119.950 -0.039 0.000 2.477 531 F HA 0.615 5.144 4.527 0.004 0.000 0.335 531 F C -0.616 175.188 175.800 0.006 0.000 1.130 531 F CA -0.758 57.196 58.000 -0.078 0.000 0.948 531 F CB 0.874 39.779 39.000 -0.160 0.000 1.154 531 F HN 0.815 nan 8.300 nan 0.000 0.439 532 H N 2.881 121.855 119.070 -0.160 0.000 2.946 532 H HA 0.617 5.175 4.556 0.004 0.000 0.365 532 H C -0.418 174.741 175.328 -0.281 0.000 1.197 532 H CA -1.036 54.884 56.048 -0.214 0.000 1.131 532 H CB 1.467 31.177 29.762 -0.087 0.000 1.849 532 H HN 0.486 nan 8.280 nan 0.000 0.555 533 R N 1.422 121.777 120.500 -0.242 0.000 2.359 533 R HA 0.218 4.560 4.340 0.004 0.000 0.231 533 R C 0.890 177.102 176.300 -0.148 0.000 0.913 533 R CA 0.313 56.269 56.100 -0.240 0.000 1.075 533 R CB 0.344 30.590 30.300 -0.090 0.000 1.087 533 R HN 0.974 nan 8.270 nan 0.000 0.515 534 G N 2.864 111.603 108.800 -0.101 0.000 2.629 534 G HA2 -0.425 3.537 3.960 0.004 0.000 0.313 534 G HA3 -0.425 3.537 3.960 0.004 0.000 0.313 534 G C 0.414 175.370 174.900 0.093 0.000 1.217 534 G CA 0.777 45.894 45.100 0.027 0.000 0.994 534 G HN 0.515 nan 8.290 nan 0.000 0.549 535 D N 0.625 121.087 120.400 0.104 0.000 2.328 535 D HA 0.089 4.732 4.640 0.004 0.000 0.221 535 D C 0.697 177.128 176.300 0.218 0.000 1.072 535 D CA 0.410 54.498 54.000 0.148 0.000 0.850 535 D CB -0.530 40.347 40.800 0.128 0.000 0.922 535 D HN 0.713 nan 8.370 nan 0.000 0.516 536 H N -0.136 118.939 119.070 0.007 0.000 2.473 536 H HA 0.467 5.026 4.556 0.004 0.000 0.327 536 H C -0.564 174.799 175.328 0.058 0.000 1.105 536 H CA -0.771 55.295 56.048 0.030 0.000 1.280 536 H CB 2.252 32.018 29.762 0.007 0.000 1.450 536 H HN -0.167 nan 8.280 nan 0.000 0.492 537 V N 3.197 123.203 119.914 0.153 0.000 2.656 537 V HA 0.012 4.135 4.120 0.004 0.000 0.307 537 V C -0.567 175.690 176.094 0.272 0.000 1.051 537 V CA -1.012 61.399 62.300 0.185 0.000 0.893 537 V CB 2.366 34.270 31.823 0.135 0.000 0.999 537 V HN 0.703 nan 8.190 nan 0.000 0.426 538 W N 6.606 127.982 121.300 0.126 0.000 2.546 538 W HA 0.448 5.108 4.660 0.001 0.000 0.323 538 W C -0.318 176.285 176.519 0.140 0.000 1.272 538 W CA -0.453 56.994 57.345 0.169 0.000 1.404 538 W CB 0.276 29.846 29.460 0.183 0.000 1.411 538 W HN 0.911 nan 8.180 nan 0.000 0.480 539 D N 1.411 122.117 120.400 0.509 0.000 2.781 539 D HA 0.414 5.057 4.640 0.004 0.000 0.295 539 D C 1.216 177.680 176.300 0.274 0.000 1.143 539 D CA -0.327 53.840 54.000 0.278 0.000 1.076 539 D CB 0.047 40.936 40.800 0.147 0.000 1.444 539 D HN 0.270 nan 8.370 nan 0.000 0.567 540 G N -1.060 107.829 108.800 0.149 0.000 2.470 540 G HA2 -0.234 3.729 3.960 0.004 0.000 0.220 540 G HA3 -0.234 3.729 3.960 0.004 0.000 0.220 540 G C 0.815 175.784 174.900 0.115 0.000 1.121 540 G CA 0.634 45.809 45.100 0.124 0.000 0.766 540 G HN 0.576 nan 8.290 nan 0.000 0.553 541 N N -0.324 118.426 118.700 0.084 0.000 2.254 541 N HA 0.092 4.835 4.740 0.004 0.000 0.190 541 N C 2.125 177.605 175.510 -0.049 0.000 1.107 541 N CA 0.276 53.333 53.050 0.012 0.000 0.869 541 N CB 0.463 38.933 38.487 -0.029 0.000 0.983 541 N HN 0.116 nan 8.380 nan 0.000 0.487 542 S N 0.313 116.020 115.700 0.012 0.000 2.356 542 S HA 0.007 4.480 4.470 0.004 0.000 0.223 542 S C 0.196 174.532 174.600 -0.440 0.000 1.032 542 S CA 1.170 59.245 58.200 -0.209 0.000 1.005 542 S CB -0.029 63.168 63.200 -0.005 0.000 0.867 542 S HN 0.170 nan 8.310 nan 0.000 0.449 543 F N 1.281 121.306 119.950 0.124 0.000 2.598 543 F HA 0.451 4.978 4.527 0.000 0.000 0.327 543 F C 0.139 175.969 175.800 0.049 0.000 1.057 543 F CA -1.532 56.543 58.000 0.126 0.000 0.957 543 F CB 1.137 40.278 39.000 0.236 0.000 1.278 543 F HN 0.009 nan 8.300 nan 0.000 0.484 544 D N -1.013 119.519 120.400 0.220 0.000 2.569 544 D HA 0.185 4.827 4.640 0.004 0.000 0.266 544 D C 1.133 177.396 176.300 -0.062 0.000 1.164 544 D CA -0.470 53.569 54.000 0.065 0.000 1.071 544 D CB 0.660 41.478 40.800 0.031 0.000 1.183 544 D HN 0.406 nan 8.370 nan 0.000 0.613 545 S N -0.749 114.882 115.700 -0.116 0.000 2.400 545 S HA -0.246 4.227 4.470 0.004 0.000 0.234 545 S C 1.205 175.537 174.600 -0.447 0.000 1.049 545 S CA 1.502 59.561 58.200 -0.235 0.000 1.039 545 S CB -0.383 62.746 63.200 -0.118 0.000 0.856 545 S HN 0.489 nan 8.310 nan 0.000 0.465 546 K N -0.335 119.920 120.400 -0.243 0.000 2.410 546 K HA 0.228 4.550 4.320 0.004 0.000 0.200 546 K C -0.361 176.296 176.600 0.095 0.000 1.023 546 K CA 0.067 56.290 56.287 -0.107 0.000 1.149 546 K CB 0.002 32.519 32.500 0.028 0.000 0.859 546 K HN 0.491 nan 8.250 nan 0.000 0.514 547 F N -1.060 119.001 119.950 0.185 0.000 2.988 547 F HA -0.231 4.295 4.527 -0.002 0.000 0.287 547 F C 0.195 176.303 175.800 0.514 0.000 0.781 547 F CA -0.113 58.042 58.000 0.259 0.000 1.221 547 F CB -1.949 37.112 39.000 0.102 0.000 1.392 547 F HN -0.080 nan 8.300 nan 0.000 0.425 548 V N 1.036 121.261 119.914 0.518 0.000 2.407 548 V HA 0.316 4.438 4.120 0.004 0.000 0.278 548 V C 0.237 176.560 176.094 0.381 0.000 1.037 548 V CA -0.849 61.729 62.300 0.463 0.000 0.900 548 V CB 1.196 33.164 31.823 0.242 0.000 0.983 548 V HN 0.185 nan 8.190 nan 0.000 0.459 549 Y N 5.428 125.795 120.300 0.111 0.000 2.712 549 Y HA 0.032 4.583 4.550 0.002 0.000 0.333 549 Y C 1.302 177.086 175.900 -0.192 0.000 1.225 549 Y CA 0.352 58.254 58.100 -0.331 0.000 1.499 549 Y CB 0.826 39.057 38.460 -0.382 0.000 1.288 549 Y HN 0.639 nan 8.280 nan 0.000 0.575 550 Q N 3.536 122.896 119.800 -0.732 0.000 2.217 550 Q HA 0.022 4.364 4.340 0.004 0.000 0.217 550 Q C 0.005 175.673 176.000 -0.553 0.000 0.844 550 Q CA 0.239 55.761 55.803 -0.469 0.000 0.957 550 Q CB 0.953 29.514 28.738 -0.296 0.000 1.127 550 Q HN 0.707 nan 8.270 nan 0.000 0.503 551 Q N 0.300 119.493 119.800 -1.012 0.000 2.211 551 Q HA 0.220 4.563 4.340 0.004 0.000 0.301 551 Q C 1.079 176.944 176.000 -0.225 0.000 0.884 551 Q CA -0.044 55.398 55.803 -0.602 0.000 1.115 551 Q CB 0.454 28.830 28.738 -0.603 0.000 1.217 551 Q HN 0.118 nan 8.270 nan 0.000 0.451 552 R N -1.114 119.311 120.500 -0.125 0.000 2.092 552 R HA -0.038 4.304 4.340 0.004 0.000 0.231 552 R C 1.594 177.981 176.300 0.145 0.000 1.119 552 R CA 1.540 57.709 56.100 0.115 0.000 0.970 552 R CB -0.224 30.099 30.300 0.037 0.000 0.864 552 R HN 0.450 nan 8.270 nan 0.000 0.440 553 G N 0.705 109.535 108.800 0.050 0.000 2.535 553 G HA2 -0.153 3.809 3.960 0.004 0.000 0.218 553 G HA3 -0.153 3.809 3.960 0.004 0.000 0.218 553 G C 1.266 176.206 174.900 0.067 0.000 1.122 553 G CA 0.127 45.257 45.100 0.050 0.000 0.769 553 G HN 0.204 nan 8.290 nan 0.000 0.549 554 L N 0.101 121.377 121.223 0.090 0.000 2.418 554 L HA 0.205 4.547 4.340 0.004 0.000 0.218 554 L C 1.610 178.574 176.870 0.157 0.000 1.125 554 L CA 1.159 56.056 54.840 0.095 0.000 0.835 554 L CB -1.318 40.767 42.059 0.042 0.000 0.953 554 L HN 0.409 nan 8.230 nan 0.000 0.454 555 G N 0.673 109.614 108.800 0.234 0.000 2.814 555 G HA2 -0.182 3.780 3.960 0.004 0.000 0.677 555 G HA3 -0.182 3.780 3.960 0.004 0.000 0.677 555 G C -2.586 172.274 174.900 -0.067 0.000 1.429 555 G CA -0.737 44.464 45.100 0.167 0.000 0.868 555 G HN 0.060 nan 8.290 nan 0.000 0.553 556 P HA 0.339 nan 4.420 nan 0.000 0.271 556 P C 0.611 177.551 177.300 -0.599 0.000 1.244 556 P CA -0.300 62.203 63.100 -0.995 0.000 0.793 556 P CB 0.387 31.626 31.700 -0.767 0.000 0.984 557 I N 1.203 121.336 120.570 -0.728 0.000 2.662 557 I HA -0.043 4.129 4.170 0.004 0.000 0.285 557 I C 1.506 177.436 176.117 -0.312 0.000 1.161 557 I CA 0.700 61.657 61.300 -0.571 0.000 1.415 557 I CB -0.251 37.427 38.000 -0.536 0.000 1.385 557 I HN 0.369 nan 8.210 nan 0.000 0.552 558 E N 4.963 125.045 120.200 -0.197 0.000 2.479 558 E HA -0.014 4.338 4.350 0.004 0.000 0.193 558 E C 0.200 176.748 176.600 -0.086 0.000 1.049 558 E CA 0.007 56.332 56.400 -0.125 0.000 0.870 558 E CB 0.306 29.960 29.700 -0.077 0.000 0.944 558 E HN 0.683 nan 8.360 nan 0.000 0.492 559 E N 0.658 120.807 120.200 -0.085 0.000 2.249 559 E HA 0.200 4.552 4.350 0.004 0.000 0.263 559 E C -0.748 175.830 176.600 -0.036 0.000 0.950 559 E CA -0.891 55.486 56.400 -0.037 0.000 0.827 559 E CB 1.070 30.772 29.700 0.003 0.000 1.220 559 E HN -0.220 nan 8.360 nan 0.000 0.411 560 D N 1.331 121.741 120.400 0.016 0.000 2.487 560 D HA -0.008 4.634 4.640 0.004 0.000 0.243 560 D C 0.077 176.412 176.300 0.059 0.000 1.154 560 D CA 0.565 54.593 54.000 0.046 0.000 0.876 560 D CB 1.473 42.315 40.800 0.070 0.000 1.161 560 D HN 0.466 nan 8.370 nan 0.000 0.478 561 T N 2.117 116.691 114.554 0.034 0.000 2.971 561 T HA 0.203 4.555 4.350 0.004 0.000 0.252 561 T C 0.737 175.523 174.700 0.143 0.000 1.022 561 T CA -0.022 62.016 62.100 -0.103 0.000 0.980 561 T CB 0.328 69.225 68.868 0.048 0.000 1.044 561 T HN 0.276 nan 8.240 nan 0.000 0.501 562 I N 2.545 123.213 120.570 0.163 0.000 2.418 562 I HA 0.453 4.625 4.170 0.004 0.000 0.287 562 I C -1.199 174.960 176.117 0.069 0.000 1.008 562 I CA -0.816 60.533 61.300 0.081 0.000 1.104 562 I CB 1.933 39.868 38.000 -0.109 0.000 1.264 562 I HN -0.027 nan 8.210 nan 0.000 0.438 563 L N 7.090 128.349 121.223 0.061 0.000 2.362 563 L HA 0.637 4.979 4.340 0.004 0.000 0.275 563 L C -0.356 176.513 176.870 -0.002 0.000 0.998 563 L CA -1.065 53.800 54.840 0.042 0.000 0.820 563 L CB 2.013 44.098 42.059 0.043 0.000 1.270 563 L HN 0.351 nan 8.230 nan 0.000 0.415 564 V N 4.321 124.246 119.914 0.018 0.000 2.427 564 V HA 0.622 4.744 4.120 0.004 0.000 0.286 564 V C -0.386 175.728 176.094 0.034 0.000 1.034 564 V CA -0.092 62.221 62.300 0.020 0.000 0.893 564 V CB 1.409 33.267 31.823 0.059 0.000 0.982 564 V HN 0.643 nan 8.190 nan 0.000 0.452 565 I N 5.341 125.934 120.570 0.038 0.000 2.509 565 I HA 0.398 4.570 4.170 0.004 0.000 0.293 565 I C -0.185 176.005 176.117 0.122 0.000 1.020 565 I CA -0.624 60.722 61.300 0.076 0.000 1.088 565 I CB 1.880 39.948 38.000 0.114 0.000 1.267 565 I HN 0.673 nan 8.210 nan 0.000 0.430 566 D N 7.943 128.425 120.400 0.136 0.000 2.424 566 D HA 0.070 4.712 4.640 0.004 0.000 0.244 566 D C -1.679 174.815 176.300 0.323 0.000 1.134 566 D CA -1.294 52.806 54.000 0.167 0.000 0.881 566 D CB 1.815 42.686 40.800 0.119 0.000 1.191 566 D HN 0.261 nan 8.370 nan 0.000 0.445 567 P HA -0.030 nan 4.420 nan 0.000 0.229 567 P C 0.214 177.759 177.300 0.408 0.000 1.160 567 P CA 0.898 64.204 63.100 0.343 0.000 0.777 567 P CB 0.544 32.362 31.700 0.196 0.000 0.814 568 N N 0.408 119.309 118.700 0.335 0.000 2.414 568 N HA -0.051 4.691 4.740 0.004 0.000 0.189 568 N C 1.187 176.866 175.510 0.282 0.000 1.039 568 N CA 0.648 53.870 53.050 0.287 0.000 0.889 568 N CB -0.324 38.259 38.487 0.160 0.000 1.085 568 N HN 0.117 nan 8.380 nan 0.000 0.442 569 N N 0.395 119.192 118.700 0.161 0.000 2.236 569 N HA 0.304 5.047 4.740 0.004 0.000 0.196 569 N C 0.369 175.833 175.510 -0.077 0.000 1.114 569 N CA 0.498 53.573 53.050 0.041 0.000 0.859 569 N CB 0.618 39.122 38.487 0.028 0.000 0.982 569 N HN 0.182 nan 8.380 nan 0.000 0.493 570 A N -0.435 122.353 122.820 -0.053 0.000 3.132 570 A HA -0.344 3.979 4.320 0.004 0.000 0.266 570 A C 0.359 177.865 177.584 -0.130 0.000 1.216 570 A CA 1.258 53.162 52.037 -0.221 0.000 0.985 570 A CB -2.499 15.987 19.000 -0.856 0.000 1.102 570 A HN 0.675 nan 8.150 nan 0.000 0.833 571 E N -0.353 119.815 120.200 -0.053 0.000 2.415 571 E HA 0.313 4.665 4.350 0.004 0.000 0.262 571 E C -0.039 176.554 176.600 -0.011 0.000 1.038 571 E CA -0.274 56.105 56.400 -0.035 0.000 0.921 571 E CB 0.219 29.912 29.700 -0.012 0.000 0.950 571 E HN 0.540 nan 8.360 nan 0.000 0.438 572 I N 6.142 126.703 120.570 -0.016 0.000 2.347 572 I HA -0.039 4.134 4.170 0.004 0.000 0.294 572 I C 1.096 177.224 176.117 0.018 0.000 1.090 572 I CA -0.101 61.199 61.300 0.000 0.000 1.314 572 I CB 0.433 38.428 38.000 -0.009 0.000 1.423 572 I HN 0.609 nan 8.210 nan 0.000 0.503 573 L N 5.415 126.659 121.223 0.034 0.000 2.179 573 L HA 0.063 4.405 4.340 0.004 0.000 0.208 573 L C 0.742 177.643 176.870 0.051 0.000 1.096 573 L CA 0.995 55.862 54.840 0.045 0.000 0.779 573 L CB -0.208 41.886 42.059 0.058 0.000 0.922 573 L HN 0.669 nan 8.230 nan 0.000 0.443 574 Q N -1.447 118.385 119.800 0.053 0.000 2.578 574 Q HA 0.409 4.752 4.340 0.004 0.000 0.284 574 Q C -1.285 174.750 176.000 0.058 0.000 0.960 574 Q CA -0.430 55.410 55.803 0.061 0.000 0.809 574 Q CB 2.763 31.551 28.738 0.083 0.000 1.462 574 Q HN 0.130 nan 8.270 nan 0.000 0.392 575 S N -0.329 115.407 115.700 0.060 0.000 2.556 575 S HA 0.934 5.406 4.470 0.004 0.000 0.271 575 S C -0.918 173.722 174.600 0.067 0.000 1.135 575 S CA -0.197 58.042 58.200 0.066 0.000 0.858 575 S CB 1.961 65.199 63.200 0.064 0.000 1.114 575 S HN 0.842 nan 8.310 nan 0.000 0.468 576 S N -0.216 115.531 115.700 0.078 0.000 2.724 576 S HA 0.843 5.315 4.470 0.004 0.000 0.278 576 S C 0.518 175.173 174.600 0.092 0.000 1.190 576 S CA -0.214 58.029 58.200 0.071 0.000 0.860 576 S CB 0.488 63.735 63.200 0.079 0.000 1.206 576 S HN 2.674 nan 8.310 nan 0.000 0.507 577 G N 0.417 109.268 108.800 0.085 0.000 2.132 577 G HA2 -0.218 3.745 3.960 0.004 0.000 0.228 577 G HA3 -0.218 3.745 3.960 0.004 0.000 0.228 577 G C -0.259 174.655 174.900 0.023 0.000 1.000 577 G CA 0.343 45.541 45.100 0.163 0.000 0.693 577 G HN 0.832 nan 8.290 nan 0.000 0.515 578 K N 0.599 120.968 120.400 -0.051 0.000 2.322 578 K HA 0.373 4.695 4.320 0.004 0.000 0.283 578 K C 1.116 177.606 176.600 -0.183 0.000 1.042 578 K CA -0.005 56.222 56.287 -0.099 0.000 0.958 578 K CB -0.015 32.448 32.500 -0.062 0.000 0.984 578 K HN 0.186 nan 8.250 nan 0.000 0.473 579 N N 2.716 121.280 118.700 -0.227 0.000 2.776 579 N HA -0.199 4.543 4.740 0.004 0.000 0.249 579 N C -0.047 175.252 175.510 -0.352 0.000 1.111 579 N CA 0.746 53.642 53.050 -0.258 0.000 0.711 579 N CB -0.758 37.630 38.487 -0.164 0.000 1.065 579 N HN 0.632 nan 8.380 nan 0.000 0.556 580 L N -1.800 119.088 121.223 -0.558 0.000 2.663 580 L HA 0.311 4.654 4.340 0.004 0.000 0.218 580 L C 0.405 176.779 176.870 -0.826 0.000 1.043 580 L CA 0.472 54.806 54.840 -0.844 0.000 0.876 580 L CB 0.197 41.330 42.059 -1.542 0.000 1.263 580 L HN -0.054 nan 8.230 nan 0.000 0.486 581 F N -2.487 117.271 119.950 -0.320 0.000 2.497 581 F HA 0.308 4.837 4.527 0.003 0.000 0.331 581 F C 0.395 175.919 175.800 -0.460 0.000 1.060 581 F CA -0.581 57.260 58.000 -0.265 0.000 0.989 581 F CB 0.982 39.851 39.000 -0.217 0.000 1.245 581 F HN -0.205 nan 8.300 nan 0.000 0.486 582 Y N -0.438 119.824 120.300 -0.064 0.000 2.769 582 Y HA 0.431 4.985 4.550 0.007 0.000 0.266 582 Y C 0.195 175.992 175.900 -0.171 0.000 1.091 582 Y CA -0.093 57.903 58.100 -0.172 0.000 1.272 582 Y CB 0.535 38.784 38.460 -0.352 0.000 1.469 582 Y HN 0.168 nan 8.280 nan 0.000 0.475 583 L N 2.242 123.408 121.223 -0.095 0.000 2.470 583 L HA 0.407 4.750 4.340 0.004 0.000 0.253 583 L C -2.820 173.955 176.870 -0.159 0.000 1.163 583 L CA -1.886 52.870 54.840 -0.140 0.000 0.932 583 L CB 1.477 43.390 42.059 -0.243 0.000 1.213 583 L HN -0.187 nan 8.230 nan 0.000 0.485 584 P HA -0.030 nan 4.420 nan 0.000 0.264 584 P C -0.416 176.682 177.300 -0.336 0.000 1.183 584 P CA 0.548 63.252 63.100 -0.659 0.000 0.763 584 P CB 0.900 31.662 31.700 -1.564 0.000 0.807 585 H N 1.949 120.927 119.070 -0.154 0.000 5.025 585 H HA 0.290 4.849 4.556 0.005 0.000 0.095 585 H C 0.587 176.044 175.328 0.214 0.000 1.287 585 H CA 0.283 56.376 56.048 0.074 0.000 0.619 585 H CB 0.244 30.099 29.762 0.154 0.000 1.585 585 H HN 0.428 nan 8.280 nan 0.000 0.173 586 G N 1.260 110.348 108.800 0.481 0.000 2.527 586 G HA2 0.397 4.360 3.960 0.004 0.000 0.248 586 G HA3 0.397 4.360 3.960 0.004 0.000 0.248 586 G C -1.036 174.028 174.900 0.273 0.000 1.231 586 G CA -0.068 45.228 45.100 0.327 0.000 0.838 586 G HN 0.380 nan 8.290 nan 0.000 0.570 587 L N 1.167 122.482 121.223 0.154 0.000 2.505 587 L HA 0.709 5.052 4.340 0.004 0.000 0.266 587 L C -0.200 176.696 176.870 0.044 0.000 0.954 587 L CA -0.360 54.481 54.840 0.001 0.000 0.852 587 L CB 2.132 44.113 42.059 -0.130 0.000 1.282 587 L HN 0.803 nan 8.230 nan 0.000 0.403 588 S N 4.006 119.759 115.700 0.089 0.000 2.618 588 S HA 0.826 5.298 4.470 0.004 0.000 0.277 588 S C -0.821 173.906 174.600 0.211 0.000 1.138 588 S CA -0.823 57.450 58.200 0.123 0.000 0.844 588 S CB 1.615 64.885 63.200 0.116 0.000 1.127 588 S HN 0.581 nan 8.310 nan 0.000 0.474 589 I N 2.221 122.912 120.570 0.201 0.000 2.436 589 I HA 0.349 4.522 4.170 0.004 0.000 0.289 589 I C -0.655 175.602 176.117 0.233 0.000 1.010 589 I CA -0.712 60.747 61.300 0.265 0.000 1.098 589 I CB 1.786 39.926 38.000 0.234 0.000 1.266 589 I HN 0.838 nan 8.210 nan 0.000 0.434 590 D N 2.510 123.086 120.400 0.294 0.000 2.433 590 D HA 0.073 4.715 4.640 0.004 0.000 0.255 590 D C 1.226 177.618 176.300 0.153 0.000 1.226 590 D CA -0.372 53.760 54.000 0.219 0.000 1.015 590 D CB 0.385 41.367 40.800 0.304 0.000 1.091 590 D HN 0.640 nan 8.370 nan 0.000 0.527 591 T N -3.594 111.032 114.554 0.119 0.000 2.962 591 T HA -0.113 4.240 4.350 0.004 0.000 0.270 591 T C 0.822 175.573 174.700 0.085 0.000 1.088 591 T CA 0.792 62.948 62.100 0.093 0.000 1.127 591 T CB -0.281 68.633 68.868 0.076 0.000 0.883 591 T HN 0.277 nan 8.240 nan 0.000 0.493 592 D N 1.312 121.767 120.400 0.092 0.000 2.355 592 D HA 0.205 4.848 4.640 0.004 0.000 0.218 592 D C 1.780 178.108 176.300 0.047 0.000 1.004 592 D CA 0.960 55.000 54.000 0.068 0.000 0.880 592 D CB -0.235 40.605 40.800 0.067 0.000 0.911 592 D HN 0.644 nan 8.370 nan 0.000 0.528 593 G N 0.745 109.581 108.800 0.059 0.000 2.157 593 G HA2 -0.251 3.712 3.960 0.004 0.000 0.239 593 G HA3 -0.251 3.712 3.960 0.004 0.000 0.239 593 G C 0.176 175.017 174.900 -0.098 0.000 0.982 593 G CA -0.409 44.699 45.100 0.014 0.000 0.650 593 G HN 0.217 nan 8.290 nan 0.000 0.527 594 N N 0.314 118.983 118.700 -0.052 0.000 2.518 594 N HA 0.270 5.012 4.740 0.004 0.000 0.266 594 N C -0.042 175.440 175.510 -0.047 0.000 1.196 594 N CA 0.179 53.125 53.050 -0.173 0.000 0.947 594 N CB 0.396 38.787 38.487 -0.159 0.000 1.098 594 N HN 0.375 nan 8.380 nan 0.000 0.450 595 Y N 0.334 120.531 120.300 -0.171 0.000 2.335 595 Y HA 0.118 4.670 4.550 0.004 0.000 0.331 595 Y C 0.049 175.795 175.900 -0.258 0.000 1.094 595 Y CA -0.936 57.072 58.100 -0.153 0.000 1.253 595 Y CB 0.707 39.043 38.460 -0.206 0.000 1.203 595 Y HN 0.376 nan 8.280 nan 0.000 0.508 596 W N 3.308 124.657 121.300 0.082 0.000 2.478 596 W HA 0.614 5.276 4.660 0.003 0.000 0.318 596 W C -1.094 175.395 176.519 -0.051 0.000 1.062 596 W CA -0.533 56.832 57.345 0.032 0.000 1.210 596 W CB 1.437 30.918 29.460 0.035 0.000 1.325 596 W HN 0.106 nan 8.180 nan 0.000 0.496 597 V N 2.585 122.592 119.914 0.156 0.000 3.007 597 V HA 0.666 4.788 4.120 0.004 0.000 0.311 597 V C -0.633 175.570 176.094 0.182 0.000 1.120 597 V CA -0.658 61.613 62.300 -0.048 0.000 0.980 597 V CB 2.776 34.294 31.823 -0.508 0.000 1.033 597 V HN 0.427 nan 8.190 nan 0.000 0.429 598 T N 2.735 117.412 114.554 0.206 0.000 2.881 598 T HA 0.402 4.754 4.350 0.004 0.000 0.290 598 T C -1.557 173.291 174.700 0.247 0.000 1.000 598 T CA -0.385 61.854 62.100 0.231 0.000 0.978 598 T CB 1.326 70.284 68.868 0.151 0.000 0.997 598 T HN 0.697 nan 8.240 nan 0.000 0.443 599 D N 2.925 123.473 120.400 0.248 0.000 2.481 599 D HA 0.295 4.937 4.640 0.004 0.000 0.246 599 D C 0.948 177.277 176.300 0.048 0.000 1.109 599 D CA -0.448 53.653 54.000 0.168 0.000 0.845 599 D CB 2.159 43.138 40.800 0.299 0.000 1.160 599 D HN 0.221 nan 8.370 nan 0.000 0.534 600 V N 3.552 123.435 119.914 -0.052 0.000 2.515 600 V HA -0.158 3.964 4.120 0.004 0.000 0.250 600 V C 2.246 178.160 176.094 -0.300 0.000 1.058 600 V CA 2.153 64.345 62.300 -0.179 0.000 1.064 600 V CB -0.242 31.400 31.823 -0.302 0.000 0.675 600 V HN 0.685 nan 8.190 nan 0.000 0.461 601 A N -0.593 122.026 122.820 -0.334 0.000 1.898 601 A HA -0.005 4.317 4.320 0.004 0.000 0.214 601 A C 2.082 179.371 177.584 -0.492 0.000 1.183 601 A CA 1.150 52.844 52.037 -0.572 0.000 0.622 601 A CB -0.352 17.918 19.000 -1.217 0.000 0.824 601 A HN 0.476 nan 8.150 nan 0.000 0.444 602 L N -1.428 119.648 121.223 -0.244 0.000 2.395 602 L HA -0.031 4.312 4.340 0.004 0.000 0.218 602 L C 0.175 177.116 176.870 0.117 0.000 1.130 602 L CA 0.380 55.205 54.840 -0.024 0.000 0.826 602 L CB -0.463 41.730 42.059 0.223 0.000 0.941 602 L HN 0.558 nan 8.230 nan 0.000 0.451 603 H N 0.107 119.284 119.070 0.178 0.000 2.756 603 H HA -0.161 4.400 4.556 0.008 0.000 0.315 603 H C -0.013 175.498 175.328 0.304 0.000 1.210 603 H CA 0.506 56.690 56.048 0.227 0.000 1.150 603 H CB -1.727 28.176 29.762 0.235 0.000 1.463 603 H HN 0.546 nan 8.280 nan 0.000 0.427 604 Q N -0.627 119.376 119.800 0.339 0.000 2.456 604 Q HA 0.704 5.047 4.340 0.004 0.000 0.284 604 Q C -0.552 175.603 176.000 0.257 0.000 1.061 604 Q CA -0.946 55.031 55.803 0.290 0.000 0.799 604 Q CB 3.439 32.234 28.738 0.095 0.000 1.445 604 Q HN 0.057 nan 8.270 nan 0.000 0.411 605 V N 1.816 121.809 119.914 0.133 0.000 2.540 605 V HA 0.562 4.684 4.120 0.004 0.000 0.302 605 V C -1.358 174.781 176.094 0.074 0.000 1.035 605 V CA -0.550 61.866 62.300 0.194 0.000 0.873 605 V CB 1.172 33.063 31.823 0.113 0.000 0.992 605 V HN 0.532 nan 8.190 nan 0.000 0.428 606 F N 2.891 122.910 119.950 0.114 0.000 2.508 606 F HA 0.583 5.112 4.527 0.004 0.000 0.325 606 F C 0.136 175.805 175.800 -0.218 0.000 1.090 606 F CA -1.017 56.989 58.000 0.010 0.000 0.945 606 F CB 1.757 40.829 39.000 0.121 0.000 1.156 606 F HN 0.259 nan 8.300 nan 0.000 0.463 607 K N 4.038 124.233 120.400 -0.343 0.000 2.213 607 K HA 0.731 5.053 4.320 0.004 0.000 0.270 607 K C -1.697 174.659 176.600 -0.406 0.000 1.002 607 K CA -0.395 55.366 56.287 -0.876 0.000 0.868 607 K CB 0.842 32.514 32.500 -1.380 0.000 1.093 607 K HN 0.729 nan 8.250 nan 0.000 0.454 608 L N 2.992 124.003 121.223 -0.353 0.000 2.385 608 L HA 0.278 4.621 4.340 0.004 0.000 0.273 608 L C -0.508 176.183 176.870 -0.298 0.000 0.990 608 L CA -1.118 53.601 54.840 -0.202 0.000 0.821 608 L CB 1.777 43.805 42.059 -0.050 0.000 1.279 608 L HN 0.616 nan 8.230 nan 0.000 0.412 609 D N 4.999 125.252 120.400 -0.245 0.000 2.336 609 D HA 0.144 4.786 4.640 0.004 0.000 0.249 609 D C -1.448 174.641 176.300 -0.351 0.000 1.213 609 D CA -1.840 51.997 54.000 -0.271 0.000 0.870 609 D CB 1.540 42.251 40.800 -0.148 0.000 1.076 609 D HN 0.262 nan 8.370 nan 0.000 0.483 610 P HA -0.125 nan 4.420 nan 0.000 0.225 610 P C 0.440 177.419 177.300 -0.535 0.000 1.148 610 P CA 1.003 63.670 63.100 -0.722 0.000 0.779 610 P CB 0.238 31.251 31.700 -1.145 0.000 0.780 611 H N -1.678 117.309 119.070 -0.137 0.000 2.594 611 H HA 0.261 4.819 4.556 0.004 0.000 0.279 611 H C 0.588 175.880 175.328 -0.059 0.000 1.042 611 H CA -0.072 55.930 56.048 -0.076 0.000 1.177 611 H CB 0.389 30.111 29.762 -0.067 0.000 1.524 611 H HN 0.090 nan 8.280 nan 0.000 0.537 612 S N 0.917 116.613 115.700 -0.006 0.000 2.585 612 S HA 0.260 4.732 4.470 0.004 0.000 0.277 612 S C 0.659 175.250 174.600 -0.014 0.000 1.241 612 S CA -0.586 57.608 58.200 -0.010 0.000 1.041 612 S CB 1.139 64.317 63.200 -0.036 0.000 0.987 612 S HN 0.258 nan 8.310 nan 0.000 0.512 613 K N 2.595 122.991 120.400 -0.008 0.000 2.699 613 K HA 0.268 4.591 4.320 0.004 0.000 0.210 613 K C 0.323 176.913 176.600 -0.016 0.000 1.076 613 K CA -0.032 56.248 56.287 -0.011 0.000 1.109 613 K CB 0.376 32.873 32.500 -0.005 0.000 0.862 613 K HN 0.624 nan 8.250 nan 0.000 0.470 614 E N 0.142 120.330 120.200 -0.020 0.000 2.514 614 E HA 0.114 4.467 4.350 0.004 0.000 0.215 614 E C 0.381 176.968 176.600 -0.022 0.000 0.946 614 E CA -0.082 56.306 56.400 -0.020 0.000 1.038 614 E CB 1.109 30.798 29.700 -0.018 0.000 1.069 614 E HN 0.442 nan 8.360 nan 0.000 0.503 615 G N 2.302 111.087 108.800 -0.026 0.000 2.566 615 G HA2 -0.158 3.804 3.960 0.004 0.000 0.599 615 G HA3 -0.158 3.804 3.960 0.004 0.000 0.599 615 G C -2.722 172.170 174.900 -0.012 0.000 1.292 615 G CA -1.173 43.916 45.100 -0.019 0.000 0.922 615 G HN -0.075 nan 8.290 nan 0.000 0.514 616 P HA 0.357 nan 4.420 nan 0.000 0.267 616 P C 1.227 178.506 177.300 -0.034 0.000 1.200 616 P CA -0.277 62.841 63.100 0.029 0.000 0.772 616 P CB 0.360 32.158 31.700 0.163 0.000 0.855 617 L N 1.052 122.221 121.223 -0.091 0.000 2.095 617 L HA 0.103 4.445 4.340 0.004 0.000 0.204 617 L C 0.920 177.732 176.870 -0.098 0.000 1.080 617 L CA 1.008 55.788 54.840 -0.100 0.000 0.759 617 L CB -0.178 41.797 42.059 -0.139 0.000 0.914 617 L HN 0.285 nan 8.230 nan 0.000 0.439 618 L N -0.117 121.022 121.223 -0.140 0.000 2.431 618 L HA 0.497 4.840 4.340 0.004 0.000 0.266 618 L C -1.179 175.593 176.870 -0.163 0.000 0.978 618 L CA -0.425 54.339 54.840 -0.127 0.000 0.822 618 L CB 3.030 45.023 42.059 -0.110 0.000 1.310 618 L HN -0.089 nan 8.230 nan 0.000 0.409 619 I N 3.949 124.406 120.570 -0.189 0.000 2.436 619 I HA 0.357 4.529 4.170 0.004 0.000 0.289 619 I C -1.078 174.888 176.117 -0.251 0.000 1.010 619 I CA -0.741 60.353 61.300 -0.343 0.000 1.098 619 I CB 1.996 39.737 38.000 -0.433 0.000 1.266 619 I HN 0.220 nan 8.210 nan 0.000 0.434 620 L N 5.256 126.345 121.223 -0.222 0.000 2.317 620 L HA 0.880 5.223 4.340 0.004 0.000 0.281 620 L C 0.468 177.317 176.870 -0.034 0.000 1.024 620 L CA 0.065 54.818 54.840 -0.144 0.000 0.810 620 L CB 1.073 43.054 42.059 -0.130 0.000 1.240 620 L HN 0.859 nan 8.230 nan 0.000 0.427 621 G N 2.673 111.379 108.800 -0.156 0.000 2.592 621 G HA2 -0.027 3.935 3.960 0.004 0.000 0.684 621 G HA3 -0.027 3.935 3.960 0.004 0.000 0.684 621 G C -1.020 173.785 174.900 -0.160 0.000 1.291 621 G CA -0.998 44.013 45.100 -0.149 0.000 0.891 621 G HN 0.501 nan 8.290 nan 0.000 0.544 622 R N -0.059 120.351 120.500 -0.150 0.000 2.387 622 R HA 0.694 5.036 4.340 0.004 0.000 0.314 622 R C 0.657 176.985 176.300 0.047 0.000 0.958 622 R CA 0.029 56.064 56.100 -0.109 0.000 0.846 622 R CB 1.528 31.691 30.300 -0.230 0.000 1.147 622 R HN 0.914 nan 8.270 nan 0.000 0.447 623 S N 4.055 119.778 115.700 0.039 0.000 2.629 623 S HA -0.016 4.457 4.470 0.004 0.000 0.302 623 S C 0.711 175.377 174.600 0.111 0.000 1.244 623 S CA 0.293 58.539 58.200 0.076 0.000 1.098 623 S CB -0.029 63.201 63.200 0.049 0.000 0.858 623 S HN 0.634 nan 8.310 nan 0.000 0.502 624 M N 1.662 121.355 119.600 0.154 0.000 2.875 624 M HA -0.217 4.266 4.480 0.004 0.000 0.178 624 M C -0.246 176.267 176.300 0.355 0.000 0.644 624 M CA 1.296 56.727 55.300 0.218 0.000 0.665 624 M CB -2.404 30.243 32.600 0.077 0.000 2.406 624 M HN 0.761 nan 8.290 nan 0.000 0.333 625 Q N 1.315 121.297 119.800 0.303 0.000 2.425 625 Q HA 0.395 4.737 4.340 0.004 0.000 0.254 625 Q C -1.974 174.085 176.000 0.098 0.000 1.032 625 Q CA -1.576 54.349 55.803 0.203 0.000 0.798 625 Q CB 1.869 30.744 28.738 0.229 0.000 1.210 625 Q HN 0.162 nan 8.270 nan 0.000 0.491 626 P HA 0.306 nan 4.420 nan 0.000 0.274 626 P C -0.236 176.934 177.300 -0.217 0.000 1.231 626 P CA 0.091 62.910 63.100 -0.468 0.000 0.790 626 P CB 1.523 32.891 31.700 -0.553 0.000 0.951 627 G N -0.430 108.277 108.800 -0.156 0.000 2.488 627 G HA2 0.390 4.352 3.960 0.004 0.000 0.301 627 G HA3 0.390 4.352 3.960 0.004 0.000 0.301 627 G C -0.493 174.367 174.900 -0.067 0.000 1.339 627 G CA -0.383 44.581 45.100 -0.226 0.000 0.803 627 G HN 0.285 nan 8.290 nan 0.000 0.482 628 S N -0.397 115.257 115.700 -0.077 0.000 2.787 628 S HA 0.207 4.679 4.470 0.004 0.000 0.255 628 S C 0.165 174.748 174.600 -0.028 0.000 1.051 628 S CA 0.295 58.479 58.200 -0.027 0.000 1.124 628 S CB 0.303 63.480 63.200 -0.038 0.000 1.104 628 S HN 0.837 nan 8.310 nan 0.000 0.623 629 D N 1.375 121.750 120.400 -0.041 0.000 2.453 629 D HA 0.194 4.836 4.640 0.004 0.000 0.282 629 D C 1.073 177.290 176.300 -0.138 0.000 1.222 629 D CA -0.511 53.437 54.000 -0.087 0.000 1.079 629 D CB 0.098 40.853 40.800 -0.075 0.000 1.128 629 D HN -0.073 nan 8.370 nan 0.000 0.568 630 Q N -1.217 118.401 119.800 -0.303 0.000 2.291 630 Q HA -0.004 4.338 4.340 0.004 0.000 0.205 630 Q C 0.760 176.666 176.000 -0.157 0.000 0.970 630 Q CA 0.825 56.330 55.803 -0.497 0.000 0.876 630 Q CB -0.080 28.140 28.738 -0.863 0.000 0.935 630 Q HN 0.397 nan 8.270 nan 0.000 0.455 631 N N -0.743 117.876 118.700 -0.135 0.000 2.254 631 N HA 0.035 4.777 4.740 0.004 0.000 0.190 631 N C -0.091 175.178 175.510 -0.401 0.000 1.107 631 N CA 0.332 53.262 53.050 -0.201 0.000 0.869 631 N CB 0.611 38.979 38.487 -0.199 0.000 0.983 631 N HN 0.227 nan 8.380 nan 0.000 0.487 632 H N -0.699 118.215 119.070 -0.259 0.000 2.670 632 H HA 0.398 4.961 4.556 0.012 0.000 0.361 632 H C -0.644 174.475 175.328 -0.349 0.000 1.169 632 H CA -0.386 55.516 56.048 -0.243 0.000 1.198 632 H CB 1.530 31.221 29.762 -0.119 0.000 1.700 632 H HN -0.142 nan 8.280 nan 0.000 0.542 633 F N -0.428 119.640 119.950 0.197 0.000 2.618 633 F HA 0.377 4.906 4.527 0.003 0.000 0.332 633 F C -0.091 175.762 175.800 0.089 0.000 1.061 633 F CA -0.820 57.270 58.000 0.150 0.000 0.974 633 F CB 1.894 40.992 39.000 0.164 0.000 1.310 633 F HN 0.309 nan 8.300 nan 0.000 0.491 634 c N 2.258 121.036 118.600 0.297 0.000 2.654 634 c HA 0.346 4.919 4.570 0.004 0.000 0.315 634 c C -0.733 173.459 174.090 0.170 0.000 1.054 634 c CA -0.570 55.828 56.329 0.115 0.000 1.419 634 c CB -1.034 41.419 42.510 -0.095 0.000 1.889 634 c HN 0.890 nan 8.230 nan 0.000 0.447 635 Q N 3.511 123.543 119.800 0.388 0.000 2.447 635 Q HA -0.160 4.182 4.340 0.004 0.000 0.348 635 Q C -2.170 173.866 176.000 0.060 0.000 1.421 635 Q CA 0.380 56.275 55.803 0.154 0.000 0.978 635 Q CB -0.720 28.072 28.738 0.089 0.000 1.191 635 Q HN 0.639 nan 8.270 nan 0.000 0.371 636 P HA -0.071 nan 4.420 nan 0.000 0.269 636 P C 0.633 177.780 177.300 -0.254 0.000 1.209 636 P CA 0.504 63.484 63.100 -0.200 0.000 0.776 636 P CB 1.179 32.618 31.700 -0.435 0.000 0.876 637 T N -2.433 111.930 114.554 -0.318 0.000 3.028 637 T HA 0.230 4.582 4.350 0.004 0.000 0.250 637 T C 0.136 174.774 174.700 -0.104 0.000 0.979 637 T CA 0.315 62.119 62.100 -0.493 0.000 1.004 637 T CB 0.132 68.673 68.868 -0.546 0.000 1.120 637 T HN 0.349 nan 8.240 nan 0.000 0.482 638 D N -0.453 119.877 120.400 -0.116 0.000 2.615 638 D HA 0.637 5.279 4.640 0.004 0.000 0.267 638 D C -1.789 174.483 176.300 -0.046 0.000 1.236 638 D CA -0.464 53.518 54.000 -0.031 0.000 0.839 638 D CB 2.653 43.418 40.800 -0.057 0.000 1.380 638 D HN 0.112 nan 8.370 nan 0.000 0.433 639 V N 0.256 120.171 119.914 0.002 0.000 2.760 639 V HA 0.909 5.031 4.120 0.004 0.000 0.309 639 V C -0.696 175.380 176.094 -0.030 0.000 1.077 639 V CA -0.825 61.462 62.300 -0.022 0.000 0.910 639 V CB 1.579 33.420 31.823 0.030 0.000 1.008 639 V HN 0.751 nan 8.190 nan 0.000 0.424 640 A N 3.389 126.179 122.820 -0.049 0.000 2.398 640 A HA 0.901 5.224 4.320 0.004 0.000 0.301 640 A C -1.289 176.250 177.584 -0.075 0.000 1.041 640 A CA -0.576 51.455 52.037 -0.009 0.000 0.711 640 A CB 1.969 21.016 19.000 0.078 0.000 1.240 640 A HN 0.773 nan 8.150 nan 0.000 0.420 641 V N 2.410 122.246 119.914 -0.131 0.000 2.407 641 V HA 0.304 4.426 4.120 0.004 0.000 0.291 641 V C 0.173 176.248 176.094 -0.031 0.000 1.018 641 V CA -0.532 61.648 62.300 -0.200 0.000 0.842 641 V CB 1.464 33.048 31.823 -0.398 0.000 0.996 641 V HN 0.983 nan 8.190 nan 0.000 0.426 642 E N 7.713 127.924 120.200 0.019 0.000 2.265 642 E HA 0.150 4.502 4.350 0.004 0.000 0.272 642 E C -1.339 175.271 176.600 0.016 0.000 1.067 642 E CA -1.546 54.886 56.400 0.052 0.000 0.900 642 E CB 1.373 31.140 29.700 0.113 0.000 1.017 642 E HN 0.426 nan 8.360 nan 0.000 0.431 643 P HA -0.211 nan 4.420 nan 0.000 0.215 643 P C 1.157 178.462 177.300 0.008 0.000 1.153 643 P CA 1.352 64.464 63.100 0.020 0.000 0.853 643 P CB 0.139 31.851 31.700 0.020 0.000 0.788 644 S N -1.635 114.058 115.700 -0.012 0.000 2.436 644 S HA -0.028 4.444 4.470 0.004 0.000 0.228 644 S C 1.666 176.263 174.600 -0.004 0.000 1.014 644 S CA 1.504 59.695 58.200 -0.015 0.000 0.950 644 S CB -1.375 61.799 63.200 -0.043 0.000 0.784 644 S HN 0.176 nan 8.310 nan 0.000 0.504 645 T N -0.665 113.887 114.554 -0.004 0.000 2.978 645 T HA 0.534 4.886 4.350 0.004 0.000 0.248 645 T C 1.514 176.205 174.700 -0.014 0.000 1.018 645 T CA 0.321 62.416 62.100 -0.008 0.000 1.026 645 T CB 0.255 69.117 68.868 -0.011 0.000 1.032 645 T HN 0.797 nan 8.240 nan 0.000 0.485 646 G N 1.971 110.761 108.800 -0.016 0.000 2.176 646 G HA2 -0.103 3.859 3.960 0.004 0.000 0.253 646 G HA3 -0.103 3.859 3.960 0.004 0.000 0.253 646 G C 0.340 175.188 174.900 -0.086 0.000 0.979 646 G CA -0.131 44.958 45.100 -0.019 0.000 0.641 646 G HN 0.972 nan 8.290 nan 0.000 0.530 647 A N -0.056 122.683 122.820 -0.136 0.000 2.546 647 A HA 0.543 4.865 4.320 0.004 0.000 0.243 647 A C 0.562 177.864 177.584 -0.469 0.000 1.063 647 A CA 0.782 52.632 52.037 -0.313 0.000 0.757 647 A CB 0.651 19.427 19.000 -0.373 0.000 0.991 647 A HN 1.193 nan 8.150 nan 0.000 0.503 648 V N 3.747 123.345 119.914 -0.526 0.000 2.347 648 V HA 0.381 4.503 4.120 0.004 0.000 0.280 648 V C -0.627 175.168 176.094 -0.499 0.000 1.021 648 V CA -0.036 61.953 62.300 -0.518 0.000 0.847 648 V CB 0.427 31.960 31.823 -0.483 0.000 0.990 648 V HN 0.668 nan 8.190 nan 0.000 0.444 649 F N 3.769 123.654 119.950 -0.108 0.000 2.427 649 F HA 0.646 5.175 4.527 0.003 0.000 0.346 649 F C 0.033 175.791 175.800 -0.071 0.000 1.120 649 F CA -0.834 57.141 58.000 -0.041 0.000 1.033 649 F CB 1.977 40.969 39.000 -0.013 0.000 1.126 649 F HN 0.172 nan 8.300 nan 0.000 0.462 650 V N 2.475 122.482 119.914 0.154 0.000 2.407 650 V HA 0.281 4.403 4.120 0.004 0.000 0.291 650 V C -0.406 175.637 176.094 -0.086 0.000 1.018 650 V CA -1.078 61.231 62.300 0.017 0.000 0.842 650 V CB 1.641 33.490 31.823 0.044 0.000 0.996 650 V HN 0.790 nan 8.190 nan 0.000 0.426 651 S N 2.023 117.618 115.700 -0.175 0.000 2.455 651 S HA 0.294 4.766 4.470 0.004 0.000 0.278 651 S C -0.401 174.060 174.600 -0.231 0.000 1.216 651 S CA -0.465 57.581 58.200 -0.257 0.000 1.055 651 S CB 0.683 63.704 63.200 -0.298 0.000 0.939 651 S HN 0.742 nan 8.310 nan 0.000 0.494 652 D N 2.572 122.876 120.400 -0.160 0.000 2.443 652 D HA 0.557 5.199 4.640 0.004 0.000 0.221 652 D C 0.782 177.033 176.300 -0.081 0.000 1.097 652 D CA -0.334 53.626 54.000 -0.066 0.000 0.865 652 D CB 0.671 41.569 40.800 0.164 0.000 1.034 652 D HN 0.618 nan 8.370 nan 0.000 0.511 653 G N 2.056 110.786 108.800 -0.117 0.000 2.906 653 G HA2 -0.100 3.862 3.960 0.004 0.000 0.200 653 G HA3 -0.100 3.862 3.960 0.004 0.000 0.200 653 G C 0.976 175.783 174.900 -0.155 0.000 1.101 653 G CA -0.013 44.979 45.100 -0.181 0.000 0.760 653 G HN 0.475 nan 8.290 nan 0.000 0.694 654 Y N 0.714 120.988 120.300 -0.043 0.000 2.373 654 Y HA -0.047 4.505 4.550 0.002 0.000 0.293 654 Y C 2.383 178.217 175.900 -0.110 0.000 1.129 654 Y CA 1.401 59.500 58.100 -0.001 0.000 1.226 654 Y CB 0.288 38.845 38.460 0.161 0.000 1.000 654 Y HN 0.407 nan 8.280 nan 0.000 0.549 655 c N -2.125 116.410 118.600 -0.109 0.000 3.657 655 c HA 0.468 5.041 4.570 0.004 0.000 0.291 655 c C 0.040 173.982 174.090 -0.248 0.000 1.572 655 c CA -0.825 55.265 56.329 -0.398 0.000 1.818 655 c CB -1.054 40.701 42.510 -1.257 0.000 2.903 655 c HN 0.101 nan 8.230 nan 0.000 0.632 656 N N 0.479 119.112 118.700 -0.111 0.000 2.469 656 N HA 0.522 5.264 4.740 0.004 0.000 0.286 656 N C -0.806 174.695 175.510 -0.015 0.000 1.275 656 N CA -0.210 52.812 53.050 -0.047 0.000 0.790 656 N CB 2.034 40.522 38.487 0.002 0.000 1.446 656 N HN 0.113 nan 8.380 nan 0.000 0.501 657 S N 0.183 115.897 115.700 0.022 0.000 2.139 657 S HA 0.297 4.770 4.470 0.004 0.000 0.183 657 S C -0.453 174.236 174.600 0.148 0.000 1.473 657 S CA -0.684 57.572 58.200 0.092 0.000 1.263 657 S CB 0.115 63.358 63.200 0.070 0.000 1.170 657 S HN 0.493 nan 8.310 nan 0.000 0.430 658 R N 0.168 120.711 120.500 0.072 0.000 2.774 658 R HA 0.667 5.009 4.340 0.004 0.000 0.272 658 R C -1.788 174.366 176.300 -0.244 0.000 1.000 658 R CA -0.871 55.215 56.100 -0.024 0.000 0.906 658 R CB 0.971 31.269 30.300 -0.004 0.000 1.227 658 R HN 0.197 nan 8.270 nan 0.000 0.468 659 I N 1.971 122.197 120.570 -0.574 0.000 2.389 659 I HA 0.306 4.479 4.170 0.004 0.000 0.288 659 I C -0.508 175.259 176.117 -0.583 0.000 0.999 659 I CA -1.126 59.699 61.300 -0.791 0.000 1.129 659 I CB 2.178 39.271 38.000 -1.512 0.000 1.288 659 I HN 0.292 nan 8.210 nan 0.000 0.444 660 V N 5.935 125.737 119.914 -0.188 0.000 2.472 660 V HA 0.340 4.462 4.120 0.004 0.000 0.290 660 V C -0.045 175.950 176.094 -0.165 0.000 1.037 660 V CA -0.613 61.594 62.300 -0.156 0.000 0.908 660 V CB 1.526 33.356 31.823 0.012 0.000 0.985 660 V HN 0.714 nan 8.190 nan 0.000 0.454 661 Q N 2.695 122.268 119.800 -0.379 0.000 2.256 661 Q HA 0.617 4.959 4.340 0.004 0.000 0.257 661 Q C -1.807 173.726 176.000 -0.778 0.000 0.936 661 Q CA -0.396 55.133 55.803 -0.456 0.000 0.903 661 Q CB 1.338 29.917 28.738 -0.265 0.000 1.263 661 Q HN 0.645 nan 8.270 nan 0.000 0.440 662 F N 0.288 120.045 119.950 -0.323 0.000 2.561 662 F HA 0.394 4.922 4.527 0.002 0.000 0.321 662 F C 0.357 176.039 175.800 -0.197 0.000 1.065 662 F CA -0.799 57.084 58.000 -0.194 0.000 0.934 662 F CB 2.088 41.046 39.000 -0.070 0.000 1.215 662 F HN 0.441 nan 8.300 nan 0.000 0.471 663 S N 2.152 117.906 115.700 0.091 0.000 2.580 663 S HA 0.077 4.549 4.470 0.004 0.000 0.266 663 S C -1.797 172.850 174.600 0.078 0.000 1.354 663 S CA -0.749 57.478 58.200 0.046 0.000 1.008 663 S CB 0.498 63.736 63.200 0.063 0.000 0.898 663 S HN 0.420 nan 8.310 nan 0.000 0.555 664 P HA -0.081 nan 4.420 nan 0.000 0.219 664 P C 1.135 178.510 177.300 0.125 0.000 1.146 664 P CA 1.025 64.185 63.100 0.099 0.000 0.808 664 P CB -0.093 31.649 31.700 0.071 0.000 0.779 665 S N -2.429 113.328 115.700 0.094 0.000 2.593 665 S HA 0.317 4.789 4.470 0.004 0.000 0.217 665 S C 1.538 176.192 174.600 0.091 0.000 0.966 665 S CA 0.311 58.559 58.200 0.080 0.000 0.914 665 S CB -0.996 62.239 63.200 0.058 0.000 0.776 665 S HN 0.278 nan 8.310 nan 0.000 0.523 666 G N 1.134 110.012 108.800 0.131 0.000 2.136 666 G HA2 -0.242 3.721 3.960 0.004 0.000 0.242 666 G HA3 -0.242 3.721 3.960 0.004 0.000 0.242 666 G C -0.183 174.866 174.900 0.248 0.000 0.989 666 G CA -0.120 45.058 45.100 0.130 0.000 0.682 666 G HN 0.551 nan 8.290 nan 0.000 0.522 667 K N -0.284 120.266 120.400 0.250 0.000 2.205 667 K HA 0.454 4.777 4.320 0.004 0.000 0.279 667 K C 0.224 177.022 176.600 0.330 0.000 1.027 667 K CA -0.863 55.582 56.287 0.263 0.000 0.932 667 K CB 0.994 33.581 32.500 0.145 0.000 1.032 667 K HN 0.181 nan 8.250 nan 0.000 0.466 668 F N 3.547 123.583 119.950 0.142 0.000 2.578 668 F HA -0.074 4.457 4.527 0.006 0.000 0.381 668 F C 0.706 176.420 175.800 -0.143 0.000 1.069 668 F CA 0.065 57.961 58.000 -0.175 0.000 1.231 668 F CB 0.456 39.370 39.000 -0.142 0.000 1.086 668 F HN 0.243 nan 8.300 nan 0.000 0.564 669 V N 3.525 123.034 119.914 -0.675 0.000 2.635 669 V HA 0.162 4.285 4.120 0.004 0.000 0.233 669 V C 0.619 176.395 176.094 -0.530 0.000 1.097 669 V CA 1.103 63.164 62.300 -0.397 0.000 1.134 669 V CB 0.294 31.941 31.823 -0.293 0.000 0.841 669 V HN 0.839 nan 8.190 nan 0.000 0.496 670 T N -1.187 112.882 114.554 -0.809 0.000 2.731 670 T HA 0.490 4.843 4.350 0.004 0.000 0.300 670 T C -2.088 172.333 174.700 -0.466 0.000 1.283 670 T CA -0.425 61.396 62.100 -0.465 0.000 1.005 670 T CB 2.008 70.813 68.868 -0.104 0.000 1.420 670 T HN 0.379 nan 8.240 nan 0.000 0.503 671 Q N 0.632 120.440 119.800 0.012 0.000 2.391 671 Q HA 0.562 4.904 4.340 0.004 0.000 0.279 671 Q C -2.173 174.035 176.000 0.346 0.000 1.028 671 Q CA -0.806 55.082 55.803 0.143 0.000 0.836 671 Q CB 2.152 31.016 28.738 0.209 0.000 1.414 671 Q HN 0.842 nan 8.270 nan 0.000 0.397 672 W N 1.371 122.660 121.300 -0.019 0.000 3.118 672 W HA 0.810 5.474 4.660 0.006 0.000 0.328 672 W C -0.680 175.840 176.519 0.002 0.000 1.239 672 W CA -0.273 57.047 57.345 -0.042 0.000 1.176 672 W CB 0.714 30.101 29.460 -0.121 0.000 1.433 672 W HN 0.953 nan 8.180 nan 0.000 0.562 673 G N 1.490 110.307 108.800 0.028 0.000 2.617 673 G HA2 0.320 4.282 3.960 0.004 0.000 0.686 673 G HA3 0.320 4.282 3.960 0.004 0.000 0.686 673 G C -1.100 173.722 174.900 -0.129 0.000 1.214 673 G CA -0.372 44.607 45.100 -0.201 0.000 0.796 673 G HN 1.333 nan 8.290 nan 0.000 0.654 674 E N -0.532 119.535 120.200 -0.221 0.000 2.458 674 E HA 0.644 4.997 4.350 0.004 0.000 0.278 674 E C -0.548 175.981 176.600 -0.118 0.000 1.004 674 E CA -1.141 55.192 56.400 -0.112 0.000 0.823 674 E CB 1.597 31.246 29.700 -0.084 0.000 1.396 674 E HN 0.511 nan 8.360 nan 0.000 0.463 675 E N 1.016 121.183 120.200 -0.055 0.000 2.384 675 E HA 0.081 4.434 4.350 0.004 0.000 0.266 675 E C -0.463 176.104 176.600 -0.055 0.000 1.012 675 E CA -0.070 56.310 56.400 -0.033 0.000 0.901 675 E CB 0.727 30.421 29.700 -0.010 0.000 0.967 675 E HN 0.491 nan 8.360 nan 0.000 0.435 676 S N 2.341 118.015 115.700 -0.042 0.000 2.506 676 S HA 0.016 4.489 4.470 0.004 0.000 0.291 676 S C 0.312 174.892 174.600 -0.033 0.000 1.230 676 S CA -0.585 57.586 58.200 -0.048 0.000 1.107 676 S CB 1.026 64.212 63.200 -0.023 0.000 0.942 676 S HN 0.386 nan 8.310 nan 0.000 0.502 677 S N 3.255 118.929 115.700 -0.044 0.000 2.596 677 S HA 0.509 4.981 4.470 0.004 0.000 0.260 677 S C 1.116 175.702 174.600 -0.023 0.000 1.336 677 S CA -0.086 58.095 58.200 -0.032 0.000 0.993 677 S CB -0.131 63.046 63.200 -0.039 0.000 0.923 677 S HN 1.122 nan 8.310 nan 0.000 0.567 678 G N 1.064 109.855 108.800 -0.015 0.000 2.630 678 G HA2 0.393 4.356 3.960 0.004 0.000 0.236 678 G HA3 0.393 4.356 3.960 0.004 0.000 0.236 678 G C 0.357 175.248 174.900 -0.015 0.000 1.248 678 G CA 0.461 45.555 45.100 -0.010 0.000 0.844 678 G HN 1.474 nan 8.290 nan 0.000 0.588 679 S N -1.176 114.518 115.700 -0.011 0.000 3.643 679 S HA -0.239 4.233 4.470 0.004 0.000 0.630 679 S C 0.944 175.533 174.600 -0.019 0.000 2.469 679 S CA 1.409 59.600 58.200 -0.014 0.000 3.568 679 S CB -1.699 61.491 63.200 -0.018 0.000 0.271 679 S HN 2.508 nan 8.310 nan 0.000 1.199 680 S N 3.426 119.111 115.700 -0.025 0.000 2.549 680 S HA 0.586 5.058 4.470 0.004 0.000 0.279 680 S C -2.640 171.935 174.600 -0.041 0.000 1.321 680 S CA -0.694 57.488 58.200 -0.031 0.000 1.054 680 S CB 0.830 64.008 63.200 -0.035 0.000 0.899 680 S HN 0.612 nan 8.310 nan 0.000 0.497 681 P HA 0.303 nan 4.420 nan 0.000 0.268 681 P C -0.335 176.916 177.300 -0.082 0.000 1.204 681 P CA -0.207 62.862 63.100 -0.051 0.000 0.768 681 P CB 0.420 32.101 31.700 -0.030 0.000 0.842 682 R N 3.521 123.952 120.500 -0.115 0.000 2.787 682 R HA 0.473 4.815 4.340 0.004 0.000 0.271 682 R C -2.272 173.872 176.300 -0.260 0.000 0.993 682 R CA -2.295 53.703 56.100 -0.170 0.000 0.993 682 R CB 0.776 30.986 30.300 -0.149 0.000 1.155 682 R HN 0.363 nan 8.270 nan 0.000 0.486 683 P HA -0.048 nan 4.420 nan 0.000 0.260 683 P C 0.281 177.306 177.300 -0.459 0.000 1.185 683 P CA 0.902 63.521 63.100 -0.803 0.000 0.763 683 P CB 0.496 31.334 31.700 -1.438 0.000 0.776 684 G N 2.394 111.062 108.800 -0.219 0.000 2.176 684 G HA2 -0.191 3.772 3.960 0.004 0.000 0.232 684 G HA3 -0.191 3.772 3.960 0.004 0.000 0.232 684 G C -0.110 174.502 174.900 -0.481 0.000 0.986 684 G CA -0.418 44.653 45.100 -0.048 0.000 0.643 684 G HN 0.587 nan 8.290 nan 0.000 0.522 685 Q N -0.273 119.250 119.800 -0.461 0.000 2.322 685 Q HA 0.673 5.015 4.340 0.004 0.000 0.265 685 Q C -0.669 175.093 176.000 -0.397 0.000 0.985 685 Q CA -0.514 55.018 55.803 -0.453 0.000 0.849 685 Q CB 1.243 29.852 28.738 -0.214 0.000 1.274 685 Q HN 0.341 nan 8.270 nan 0.000 0.449 686 F N 0.172 120.120 119.950 -0.003 0.000 2.492 686 F HA 0.425 4.954 4.527 0.002 0.000 0.327 686 F C 0.592 176.364 175.800 -0.046 0.000 1.079 686 F CA -1.048 56.936 58.000 -0.025 0.000 0.967 686 F CB 1.921 40.887 39.000 -0.058 0.000 1.169 686 F HN 0.307 nan 8.300 nan 0.000 0.472 687 S N 2.272 118.059 115.700 0.145 0.000 2.532 687 S HA 0.508 4.980 4.470 0.004 0.000 0.256 687 S C -0.942 173.639 174.600 -0.032 0.000 1.298 687 S CA -0.430 57.796 58.200 0.043 0.000 1.166 687 S CB -0.063 63.150 63.200 0.021 0.000 1.022 687 S HN 0.624 nan 8.310 nan 0.000 0.480 688 V N 4.556 124.426 119.914 -0.073 0.000 5.198 688 V HA -0.098 4.025 4.120 0.004 0.000 0.348 688 V C -2.440 173.511 176.094 -0.239 0.000 0.661 688 V CA 0.026 62.187 62.300 -0.232 0.000 1.358 688 V CB -1.479 30.105 31.823 -0.398 0.000 1.628 688 V HN 0.738 nan 8.190 nan 0.000 0.466 689 P HA 0.140 nan 4.420 nan 0.000 0.271 689 P C 0.391 177.517 177.300 -0.291 0.000 1.233 689 P CA 0.407 63.288 63.100 -0.366 0.000 0.764 689 P CB 0.762 32.100 31.700 -0.603 0.000 0.825 690 H N 1.197 120.061 119.070 -0.343 0.000 3.205 690 H HA 0.220 4.778 4.556 0.003 0.000 0.252 690 H C -0.457 174.781 175.328 -0.150 0.000 1.015 690 H CA 0.148 56.020 56.048 -0.295 0.000 1.192 690 H CB 1.198 30.729 29.762 -0.386 0.000 1.474 690 H HN 0.394 nan 8.280 nan 0.000 0.484 691 S N 0.469 116.086 115.700 -0.138 0.000 2.533 691 S HA 0.522 4.995 4.470 0.004 0.000 0.271 691 S C -1.645 172.908 174.600 -0.077 0.000 1.143 691 S CA -0.717 57.426 58.200 -0.096 0.000 0.891 691 S CB 1.284 64.473 63.200 -0.019 0.000 1.105 691 S HN 0.215 nan 8.310 nan 0.000 0.468 692 L N 2.952 124.147 121.223 -0.046 0.000 2.362 692 L HA 0.905 5.247 4.340 0.004 0.000 0.271 692 L C -0.223 176.663 176.870 0.027 0.000 1.002 692 L CA -0.882 53.943 54.840 -0.026 0.000 0.818 692 L CB 1.978 44.014 42.059 -0.038 0.000 1.298 692 L HN 0.784 nan 8.230 nan 0.000 0.420 693 A N 3.856 126.702 122.820 0.044 0.000 2.335 693 A HA 0.705 5.028 4.320 0.004 0.000 0.304 693 A C -0.866 176.736 177.584 0.030 0.000 1.118 693 A CA -0.451 51.633 52.037 0.079 0.000 0.757 693 A CB 1.045 20.133 19.000 0.145 0.000 1.188 693 A HN 0.643 nan 8.150 nan 0.000 0.460 694 L N 2.014 123.252 121.223 0.026 0.000 2.395 694 L HA 0.409 4.751 4.340 0.004 0.000 0.269 694 L C -0.413 176.382 176.870 -0.124 0.000 1.133 694 L CA -0.424 54.399 54.840 -0.030 0.000 0.812 694 L CB 1.576 43.642 42.059 0.012 0.000 1.125 694 L HN 0.457 nan 8.230 nan 0.000 0.452 695 V N 4.452 124.218 119.914 -0.247 0.000 2.266 695 V HA 0.174 4.296 4.120 0.004 0.000 0.271 695 V C -1.652 174.298 176.094 -0.241 0.000 1.032 695 V CA -1.125 60.870 62.300 -0.508 0.000 0.806 695 V CB 0.844 32.224 31.823 -0.738 0.000 1.052 695 V HN 0.656 nan 8.190 nan 0.000 0.449 696 P HA -0.159 nan 4.420 nan 0.000 0.216 696 P C 0.948 178.100 177.300 -0.247 0.000 1.157 696 P CA 1.713 64.731 63.100 -0.136 0.000 0.880 696 P CB 0.169 31.843 31.700 -0.045 0.000 0.791 697 H N -2.614 116.435 119.070 -0.036 0.000 2.586 697 H HA 0.281 4.840 4.556 0.004 0.000 0.273 697 H C 1.091 176.398 175.328 -0.034 0.000 0.997 697 H CA 0.178 56.214 56.048 -0.020 0.000 1.177 697 H CB -0.247 29.517 29.762 0.004 0.000 1.471 697 H HN 0.044 nan 8.280 nan 0.000 0.538 698 L N -0.178 121.045 121.223 -0.001 0.000 2.959 698 L HA 0.160 4.502 4.340 0.004 0.000 0.259 698 L C -0.162 176.685 176.870 -0.039 0.000 1.185 698 L CA -0.145 54.690 54.840 -0.008 0.000 0.998 698 L CB 0.535 42.596 42.059 0.003 0.000 1.337 698 L HN 0.064 nan 8.230 nan 0.000 0.555 699 D N 1.668 122.031 120.400 -0.062 0.000 2.708 699 D HA -0.203 4.439 4.640 0.004 0.000 0.236 699 D C 0.276 176.531 176.300 -0.075 0.000 1.146 699 D CA 1.089 55.049 54.000 -0.066 0.000 0.662 699 D CB -0.635 40.136 40.800 -0.049 0.000 1.059 699 D HN 0.481 nan 8.370 nan 0.000 0.428 700 Q N -0.484 119.261 119.800 -0.090 0.000 2.399 700 Q HA 0.691 5.033 4.340 0.004 0.000 0.276 700 Q C -0.456 175.492 176.000 -0.087 0.000 1.098 700 Q CA -0.872 54.886 55.803 -0.076 0.000 0.827 700 Q CB 2.818 31.534 28.738 -0.037 0.000 1.386 700 Q HN 0.151 nan 8.270 nan 0.000 0.443 701 L N 2.003 123.202 121.223 -0.041 0.000 2.404 701 L HA 0.488 4.830 4.340 0.004 0.000 0.272 701 L C -1.541 175.390 176.870 0.101 0.000 0.980 701 L CA -0.397 54.425 54.840 -0.030 0.000 0.836 701 L CB 1.198 43.160 42.059 -0.161 0.000 1.238 701 L HN 0.817 nan 8.230 nan 0.000 0.408 702 C N 4.374 123.716 119.300 0.070 0.000 2.350 702 C HA 0.718 5.180 4.460 0.004 0.000 0.348 702 C C 0.361 175.398 174.990 0.078 0.000 1.260 702 C CA -0.701 58.377 59.018 0.101 0.000 1.966 702 C CB 1.298 29.099 27.740 0.102 0.000 2.380 702 C HN 0.533 nan 8.230 nan 0.000 0.535 703 V N 2.451 122.422 119.914 0.094 0.000 2.540 703 V HA 0.659 4.782 4.120 0.004 0.000 0.302 703 V C 0.329 176.405 176.094 -0.030 0.000 1.035 703 V CA -0.468 61.817 62.300 -0.025 0.000 0.873 703 V CB 1.474 33.203 31.823 -0.157 0.000 0.992 703 V HN 1.049 nan 8.190 nan 0.000 0.428 704 A N 2.508 125.284 122.820 -0.073 0.000 2.350 704 A HA 0.446 4.769 4.320 0.004 0.000 0.293 704 A C 0.014 177.531 177.584 -0.113 0.000 1.231 704 A CA -0.107 51.880 52.037 -0.083 0.000 0.883 704 A CB -0.032 18.925 19.000 -0.071 0.000 1.133 704 A HN 0.835 nan 8.150 nan 0.000 0.533 705 D N 2.699 123.056 120.400 -0.072 0.000 2.500 705 D HA 0.109 4.751 4.640 0.004 0.000 0.219 705 D C 1.329 177.569 176.300 -0.101 0.000 1.137 705 D CA -0.221 53.756 54.000 -0.039 0.000 0.946 705 D CB 0.134 41.002 40.800 0.112 0.000 1.022 705 D HN 0.597 nan 8.370 nan 0.000 0.518 706 R N 2.211 122.591 120.500 -0.201 0.000 2.103 706 R HA -0.206 4.137 4.340 0.004 0.000 0.234 706 R C 1.054 177.222 176.300 -0.221 0.000 1.132 706 R CA 1.603 57.502 56.100 -0.335 0.000 0.925 706 R CB 0.126 30.055 30.300 -0.620 0.000 0.842 706 R HN 0.316 nan 8.270 nan 0.000 0.430 707 E N -0.311 119.795 120.200 -0.156 0.000 2.478 707 E HA -0.056 4.296 4.350 0.004 0.000 0.198 707 E C 0.895 177.476 176.600 -0.031 0.000 1.046 707 E CA 0.787 57.146 56.400 -0.068 0.000 0.870 707 E CB 0.080 29.762 29.700 -0.030 0.000 0.818 707 E HN 0.464 nan 8.360 nan 0.000 0.527 708 N N -1.054 117.630 118.700 -0.028 0.000 2.280 708 N HA 0.077 4.820 4.740 0.004 0.000 0.192 708 N C 0.438 175.950 175.510 0.003 0.000 1.109 708 N CA 0.232 53.280 53.050 -0.003 0.000 0.855 708 N CB 0.893 39.392 38.487 0.020 0.000 0.974 708 N HN 0.132 nan 8.380 nan 0.000 0.482 709 G N 2.357 111.148 108.800 -0.016 0.000 2.323 709 G HA2 -0.321 3.641 3.960 0.004 0.000 0.292 709 G HA3 -0.321 3.641 3.960 0.004 0.000 0.292 709 G C -0.110 174.835 174.900 0.075 0.000 1.040 709 G CA 0.723 45.830 45.100 0.013 0.000 0.942 709 G HN 0.542 nan 8.290 nan 0.000 0.506 710 R N -1.558 118.951 120.500 0.015 0.000 2.764 710 R HA 0.823 5.165 4.340 0.004 0.000 0.270 710 R C -0.940 175.364 176.300 0.006 0.000 1.014 710 R CA -1.388 54.748 56.100 0.060 0.000 0.904 710 R CB 1.353 31.695 30.300 0.069 0.000 1.236 710 R HN 0.159 nan 8.270 nan 0.000 0.466 711 I N 1.453 122.044 120.570 0.036 0.000 2.406 711 I HA 0.294 4.466 4.170 0.004 0.000 0.290 711 I C -0.427 175.726 176.117 0.060 0.000 0.999 711 I CA -0.751 60.564 61.300 0.025 0.000 1.124 711 I CB 2.092 40.096 38.000 0.007 0.000 1.289 711 I HN 0.425 nan 8.210 nan 0.000 0.441 712 Q N 5.154 125.022 119.800 0.114 0.000 2.316 712 Q HA 0.535 4.878 4.340 0.004 0.000 0.264 712 Q C -1.437 174.555 176.000 -0.012 0.000 0.987 712 Q CA -0.693 55.178 55.803 0.113 0.000 0.852 712 Q CB 2.653 31.633 28.738 0.403 0.000 1.287 712 Q HN 0.643 nan 8.270 nan 0.000 0.448 713 C N 2.856 121.960 119.300 -0.326 0.000 2.382 713 C HA 0.701 5.164 4.460 0.004 0.000 0.327 713 C C -0.636 174.014 174.990 -0.567 0.000 1.250 713 C CA -0.746 58.103 59.018 -0.281 0.000 1.707 713 C CB -0.225 27.367 27.740 -0.245 0.000 2.272 713 C HN 0.689 nan 8.230 nan 0.000 0.506 714 F N 1.357 121.277 119.950 -0.051 0.000 2.577 714 F HA 0.457 4.987 4.527 0.005 0.000 0.318 714 F C 0.433 176.132 175.800 -0.168 0.000 1.065 714 F CA -0.988 56.957 58.000 -0.091 0.000 0.929 714 F CB 1.120 40.111 39.000 -0.016 0.000 1.237 714 F HN 0.282 nan 8.300 nan 0.000 0.468 715 K N 0.809 121.201 120.400 -0.012 0.000 2.416 715 K HA 0.056 4.379 4.320 0.004 0.000 0.283 715 K C 0.953 177.465 176.600 -0.146 0.000 1.037 715 K CA 0.174 56.412 56.287 -0.083 0.000 0.995 715 K CB 1.182 33.630 32.500 -0.086 0.000 0.938 715 K HN 0.762 nan 8.250 nan 0.000 0.475 716 T N 1.887 116.361 114.554 -0.134 0.000 2.915 716 T HA -0.136 4.217 4.350 0.004 0.000 0.269 716 T C 0.979 175.615 174.700 -0.107 0.000 1.071 716 T CA 1.984 63.987 62.100 -0.161 0.000 1.132 716 T CB 0.120 68.940 68.868 -0.080 0.000 0.878 716 T HN 0.648 nan 8.240 nan 0.000 0.479 717 D N -0.462 119.882 120.400 -0.094 0.000 2.369 717 D HA 0.023 4.666 4.640 0.004 0.000 0.231 717 D C 1.777 178.007 176.300 -0.118 0.000 0.967 717 D CA 0.940 54.898 54.000 -0.070 0.000 0.905 717 D CB -0.861 39.913 40.800 -0.044 0.000 1.044 717 D HN 0.352 nan 8.370 nan 0.000 0.487 718 T N -1.136 113.336 114.554 -0.136 0.000 3.040 718 T HA 0.192 4.544 4.350 0.004 0.000 0.250 718 T C 0.284 174.860 174.700 -0.207 0.000 1.058 718 T CA -0.168 61.852 62.100 -0.134 0.000 0.988 718 T CB 0.236 69.054 68.868 -0.084 0.000 0.993 718 T HN -0.033 nan 8.240 nan 0.000 0.519 719 K N 1.029 121.226 120.400 -0.338 0.000 3.349 719 K HA -0.165 4.158 4.320 0.004 0.000 0.310 719 K C -0.182 176.304 176.600 -0.190 0.000 1.267 719 K CA 0.602 56.539 56.287 -0.583 0.000 0.920 719 K CB -1.823 30.152 32.500 -0.875 0.000 1.240 719 K HN 0.590 nan 8.250 nan 0.000 0.453 720 E N 0.224 120.389 120.200 -0.058 0.000 2.465 720 E HA -0.044 4.308 4.350 0.004 0.000 0.260 720 E C 0.041 176.734 176.600 0.155 0.000 0.980 720 E CA -0.144 56.290 56.400 0.056 0.000 0.927 720 E CB 0.198 29.894 29.700 -0.007 0.000 0.934 720 E HN 0.154 nan 8.360 nan 0.000 0.459 721 F N 4.325 124.307 119.950 0.053 0.000 2.571 721 F HA -0.042 4.487 4.527 0.004 0.000 0.384 721 F C 0.635 176.310 175.800 -0.208 0.000 1.058 721 F CA 0.055 57.932 58.000 -0.204 0.000 1.200 721 F CB 0.463 39.373 39.000 -0.150 0.000 1.077 721 F HN 0.202 nan 8.300 nan 0.000 0.558 722 V N 5.671 125.035 119.914 -0.917 0.000 2.492 722 V HA 0.169 4.292 4.120 0.004 0.000 0.241 722 V C 0.736 176.249 176.094 -0.968 0.000 1.041 722 V CA 0.897 62.780 62.300 -0.694 0.000 1.057 722 V CB -0.303 31.255 31.823 -0.442 0.000 0.711 722 V HN 0.790 nan 8.190 nan 0.000 0.468 723 R N 0.389 120.051 120.500 -1.398 0.000 2.687 723 R HA 0.291 4.634 4.340 0.004 0.000 0.265 723 R C -1.939 173.963 176.300 -0.663 0.000 1.048 723 R CA -0.472 55.106 56.100 -0.869 0.000 0.884 723 R CB 2.014 32.017 30.300 -0.496 0.000 1.258 723 R HN 0.334 nan 8.270 nan 0.000 0.469 724 E N 4.137 124.222 120.200 -0.191 0.000 2.210 724 E HA 0.400 4.753 4.350 0.004 0.000 0.266 724 E C -1.129 175.425 176.600 -0.077 0.000 0.883 724 E CA -0.667 55.739 56.400 0.011 0.000 0.761 724 E CB 1.465 31.291 29.700 0.212 0.000 1.156 724 E HN 0.485 nan 8.360 nan 0.000 0.412 725 I N 4.487 125.019 120.570 -0.063 0.000 2.355 725 I HA 0.373 4.546 4.170 0.004 0.000 0.288 725 I C -0.250 175.834 176.117 -0.055 0.000 0.999 725 I CA -0.477 60.764 61.300 -0.098 0.000 1.163 725 I CB 1.335 39.331 38.000 -0.006 0.000 1.316 725 I HN 0.340 nan 8.210 nan 0.000 0.454 726 K N 5.795 126.004 120.400 -0.318 0.000 2.535 726 K HA 0.504 4.826 4.320 0.004 0.000 0.251 726 K C -1.605 174.536 176.600 -0.765 0.000 0.942 726 K CA -0.689 55.432 56.287 -0.277 0.000 0.798 726 K CB 1.472 33.904 32.500 -0.112 0.000 1.267 726 K HN 0.579 nan 8.250 nan 0.000 0.434 727 H N 1.473 120.156 119.070 -0.646 0.000 2.768 727 H HA 0.283 4.842 4.556 0.004 0.000 0.371 727 H C 0.414 175.465 175.328 -0.463 0.000 1.151 727 H CA -0.143 55.498 56.048 -0.678 0.000 1.165 727 H CB 2.322 31.465 29.762 -1.032 0.000 1.722 727 H HN 0.768 nan 8.280 nan 0.000 0.543 728 A N 1.847 124.591 122.820 -0.126 0.000 1.978 728 A HA -0.170 4.153 4.320 0.004 0.000 0.220 728 A C 2.065 179.632 177.584 -0.029 0.000 1.170 728 A CA 2.013 54.015 52.037 -0.059 0.000 0.636 728 A CB -0.494 18.488 19.000 -0.030 0.000 0.810 728 A HN 0.619 nan 8.150 nan 0.000 0.448 729 S N -0.607 115.059 115.700 -0.057 0.000 2.419 729 S HA -0.117 4.355 4.470 0.004 0.000 0.235 729 S C 1.523 176.245 174.600 0.204 0.000 1.019 729 S CA 1.187 59.440 58.200 0.088 0.000 0.982 729 S CB -0.640 62.657 63.200 0.162 0.000 0.789 729 S HN 0.656 nan 8.310 nan 0.000 0.490 730 F N 1.759 121.657 119.950 -0.087 0.000 2.134 730 F HA 0.032 4.561 4.527 0.004 0.000 0.299 730 F C 2.162 177.948 175.800 -0.024 0.000 1.097 730 F CA 0.280 58.154 58.000 -0.209 0.000 1.264 730 F CB -0.518 38.336 39.000 -0.245 0.000 1.001 730 F HN 0.468 nan 8.300 nan 0.000 0.479 731 G N 0.414 109.317 108.800 0.172 0.000 2.498 731 G HA2 -0.311 3.652 3.960 0.004 0.000 0.245 731 G HA3 -0.311 3.652 3.960 0.004 0.000 0.245 731 G C 0.576 175.500 174.900 0.039 0.000 1.204 731 G CA 0.120 45.268 45.100 0.080 0.000 0.933 731 G HN 0.239 nan 8.290 nan 0.000 0.574 732 R N 0.874 121.356 120.500 -0.029 0.000 2.200 732 R HA 0.151 4.494 4.340 0.004 0.000 0.208 732 R C 0.316 176.611 176.300 -0.009 0.000 1.033 732 R CA 0.877 56.934 56.100 -0.072 0.000 1.000 732 R CB -0.037 30.117 30.300 -0.242 0.000 0.906 732 R HN 0.445 nan 8.270 nan 0.000 0.462 733 N N 0.007 118.731 118.700 0.041 0.000 2.242 733 N HA 0.258 5.000 4.740 0.004 0.000 0.292 733 N C -1.457 174.050 175.510 -0.006 0.000 1.125 733 N CA -0.496 52.579 53.050 0.042 0.000 0.783 733 N CB 3.154 41.767 38.487 0.208 0.000 1.558 733 N HN -0.255 nan 8.380 nan 0.000 0.472 734 V N 2.679 122.520 119.914 -0.122 0.000 2.326 734 V HA 0.302 4.425 4.120 0.004 0.000 0.281 734 V C 0.299 176.317 176.094 -0.127 0.000 1.015 734 V CA -0.382 61.796 62.300 -0.204 0.000 0.823 734 V CB 0.669 32.257 31.823 -0.393 0.000 1.009 734 V HN 0.606 nan 8.190 nan 0.000 0.436 735 F N 2.861 122.690 119.950 -0.202 0.000 2.149 735 F HA 0.451 4.981 4.527 0.005 0.000 0.294 735 F C 1.300 177.095 175.800 -0.009 0.000 1.095 735 F CA 1.105 58.997 58.000 -0.180 0.000 1.276 735 F CB 0.218 39.111 39.000 -0.179 0.000 1.023 735 F HN 0.558 nan 8.300 nan 0.000 0.480 736 A N -0.337 122.554 122.820 0.119 0.000 2.549 736 A HA 0.693 5.016 4.320 0.004 0.000 0.297 736 A C -1.062 176.559 177.584 0.062 0.000 1.061 736 A CA -0.628 51.458 52.037 0.082 0.000 0.690 736 A CB 1.162 20.211 19.000 0.081 0.000 1.287 736 A HN 0.181 nan 8.150 nan 0.000 0.402 737 I N -1.411 119.206 120.570 0.078 0.000 2.892 737 I HA 0.935 5.107 4.170 0.004 0.000 0.306 737 I C -0.405 175.818 176.117 0.177 0.000 1.078 737 I CA -0.811 60.567 61.300 0.130 0.000 1.032 737 I CB 2.300 40.366 38.000 0.109 0.000 1.229 737 I HN 0.632 nan 8.210 nan 0.000 0.435 738 S N 2.425 118.284 115.700 0.266 0.000 2.543 738 S HA 0.511 4.984 4.470 0.004 0.000 0.271 738 S C -1.831 173.012 174.600 0.406 0.000 1.148 738 S CA -0.473 57.897 58.200 0.283 0.000 0.914 738 S CB 1.427 64.760 63.200 0.222 0.000 1.096 738 S HN 0.701 nan 8.310 nan 0.000 0.471 739 Y N 6.047 126.467 120.300 0.201 0.000 2.377 739 Y HA 0.767 5.319 4.550 0.004 0.000 0.339 739 Y C -0.503 175.496 175.900 0.166 0.000 1.011 739 Y CA -0.818 57.380 58.100 0.163 0.000 1.093 739 Y CB 0.968 39.430 38.460 0.003 0.000 1.201 739 Y HN 0.800 nan 8.280 nan 0.000 0.455 740 I N 3.368 123.594 120.570 -0.573 0.000 2.828 740 I HA 0.672 4.844 4.170 0.004 0.000 0.302 740 I C -2.949 172.496 176.117 -1.120 0.000 1.101 740 I CA -3.184 57.734 61.300 -0.637 0.000 1.031 740 I CB 2.292 40.262 38.000 -0.050 0.000 1.231 740 I HN 0.384 nan 8.210 nan 0.000 0.427 741 P HA 0.103 nan 4.420 nan 0.000 0.260 741 P C 0.804 177.874 177.300 -0.384 0.000 1.172 741 P CA 1.485 64.320 63.100 -0.440 0.000 0.760 741 P CB 0.478 32.089 31.700 -0.148 0.000 0.773 742 G N 1.932 110.512 108.800 -0.366 0.000 2.258 742 G HA2 -0.231 3.731 3.960 0.004 0.000 0.233 742 G HA3 -0.231 3.731 3.960 0.004 0.000 0.233 742 G C -0.126 174.293 174.900 -0.801 0.000 1.006 742 G CA -0.481 44.261 45.100 -0.597 0.000 0.620 742 G HN 0.458 nan 8.290 nan 0.000 0.511 743 F N -0.021 119.836 119.950 -0.155 0.000 2.578 743 F HA 0.718 5.247 4.527 0.004 0.000 0.311 743 F C 0.026 175.791 175.800 -0.058 0.000 1.094 743 F CA -1.056 56.827 58.000 -0.195 0.000 0.923 743 F CB 2.128 40.857 39.000 -0.451 0.000 1.230 743 F HN 0.018 nan 8.300 nan 0.000 0.450 744 L N 3.644 125.001 121.223 0.224 0.000 2.305 744 L HA 0.533 4.875 4.340 0.004 0.000 0.284 744 L C -1.347 175.526 176.870 0.004 0.000 1.013 744 L CA -0.594 54.407 54.840 0.268 0.000 0.819 744 L CB 1.188 43.482 42.059 0.392 0.000 1.227 744 L HN 0.531 nan 8.230 nan 0.000 0.417 745 F N 3.055 123.152 119.950 0.243 0.000 2.399 745 F HA 0.684 5.213 4.527 0.004 0.000 0.334 745 F C 0.594 176.504 175.800 0.183 0.000 1.097 745 F CA -0.282 57.847 58.000 0.216 0.000 1.076 745 F CB 1.797 40.900 39.000 0.172 0.000 1.162 745 F HN 0.473 nan 8.300 nan 0.000 0.495 746 A N 1.739 124.768 122.820 0.349 0.000 2.566 746 A HA 0.876 5.198 4.320 0.004 0.000 0.292 746 A C -1.821 175.872 177.584 0.181 0.000 1.112 746 A CA -0.810 51.332 52.037 0.174 0.000 0.707 746 A CB 1.910 20.886 19.000 -0.040 0.000 1.302 746 A HN 0.576 nan 8.150 nan 0.000 0.409 747 V N 1.268 121.217 119.914 0.059 0.000 2.808 747 V HA 0.470 4.592 4.120 0.004 0.000 0.308 747 V C -0.375 175.724 176.094 0.009 0.000 1.099 747 V CA -0.299 62.004 62.300 0.006 0.000 0.920 747 V CB 2.019 33.765 31.823 -0.128 0.000 1.014 747 V HN 1.233 nan 8.190 nan 0.000 0.425 748 N N 3.257 121.995 118.700 0.063 0.000 2.725 748 N HA 0.767 5.510 4.740 0.004 0.000 0.312 748 N C 0.060 175.567 175.510 -0.006 0.000 1.295 748 N CA -0.478 52.621 53.050 0.082 0.000 0.914 748 N CB 1.780 40.393 38.487 0.210 0.000 1.177 748 N HN 0.704 nan 8.380 nan 0.000 0.601 749 G N -0.647 108.204 108.800 0.085 0.000 2.502 749 G HA2 0.197 4.159 3.960 0.004 0.000 0.305 749 G HA3 0.197 4.159 3.960 0.004 0.000 0.305 749 G C -0.866 174.028 174.900 -0.010 0.000 1.190 749 G CA -0.684 44.393 45.100 -0.038 0.000 0.933 749 G HN 0.585 nan 8.290 nan 0.000 0.503 750 K N 1.332 121.716 120.400 -0.027 0.000 2.368 750 K HA 0.182 4.504 4.320 0.004 0.000 0.282 750 K C -1.855 174.830 176.600 0.143 0.000 1.035 750 K CA -1.145 55.181 56.287 0.064 0.000 0.973 750 K CB 0.688 33.231 32.500 0.073 0.000 0.957 750 K HN 0.234 nan 8.250 nan 0.000 0.474 751 P HA -0.032 nan 4.420 nan 0.000 0.271 751 P C -0.582 176.876 177.300 0.264 0.000 1.218 751 P CA 0.176 63.377 63.100 0.169 0.000 0.780 751 P CB 0.369 32.153 31.700 0.139 0.000 0.901 752 Y N 0.071 120.370 120.300 -0.003 0.000 2.385 752 Y HA 0.058 4.610 4.550 0.004 0.000 0.346 752 Y C 1.301 177.220 175.900 0.032 0.000 1.270 752 Y CA -1.117 56.934 58.100 -0.082 0.000 1.472 752 Y CB 0.148 38.586 38.460 -0.037 0.000 1.354 752 Y HN 0.189 nan 8.280 nan 0.000 0.611 753 F N 0.916 120.979 119.950 0.189 0.000 2.578 753 F HA 0.193 4.723 4.527 0.005 0.000 0.381 753 F C 1.148 177.023 175.800 0.125 0.000 1.069 753 F CA 0.447 58.517 58.000 0.117 0.000 1.231 753 F CB -0.500 38.542 39.000 0.070 0.000 1.086 753 F HN 0.767 nan 8.300 nan 0.000 0.564 754 G N 1.941 110.912 108.800 0.286 0.000 2.259 754 G HA2 -0.226 3.737 3.960 0.004 0.000 0.217 754 G HA3 -0.226 3.737 3.960 0.004 0.000 0.217 754 G C -0.079 174.899 174.900 0.131 0.000 1.001 754 G CA -0.375 44.830 45.100 0.175 0.000 0.627 754 G HN 0.509 nan 8.290 nan 0.000 0.501 755 D N 1.308 121.792 120.400 0.141 0.000 2.389 755 D HA 0.381 5.023 4.640 0.004 0.000 0.247 755 D C 1.637 177.987 176.300 0.083 0.000 1.128 755 D CA -0.183 53.869 54.000 0.087 0.000 0.884 755 D CB 0.943 41.781 40.800 0.063 0.000 1.194 755 D HN 0.275 nan 8.370 nan 0.000 0.441 756 Q N 1.235 121.073 119.800 0.062 0.000 2.172 756 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 756 Q C -0.110 175.930 176.000 0.067 0.000 0.964 756 Q CA 0.905 56.743 55.803 0.059 0.000 0.855 756 Q CB -0.035 28.730 28.738 0.046 0.000 0.918 756 Q HN 0.472 nan 8.270 nan 0.000 0.444 757 E N 2.871 123.117 120.200 0.076 0.000 2.129 757 E HA 0.153 4.505 4.350 0.004 0.000 0.283 757 E C -2.204 174.461 176.600 0.107 0.000 1.080 757 E CA -1.768 54.693 56.400 0.101 0.000 0.867 757 E CB 0.498 30.275 29.700 0.128 0.000 1.056 757 E HN 0.114 nan 8.360 nan 0.000 0.404 758 P HA -0.011 nan 4.420 nan 0.000 0.272 758 P C -0.385 176.971 177.300 0.093 0.000 1.240 758 P CA -0.430 62.719 63.100 0.081 0.000 0.791 758 P CB 0.578 32.305 31.700 0.045 0.000 0.978 759 V N 0.934 120.904 119.914 0.093 0.000 2.585 759 V HA 0.182 4.305 4.120 0.004 0.000 0.296 759 V C 0.562 176.702 176.094 0.077 0.000 1.035 759 V CA 0.342 62.691 62.300 0.082 0.000 1.084 759 V CB -0.863 31.018 31.823 0.098 0.000 0.953 759 V HN 0.554 nan 8.190 nan 0.000 0.483 760 Q N 1.624 121.390 119.800 -0.055 0.000 2.575 760 Q HA 0.600 4.943 4.340 0.004 0.000 0.290 760 Q C -0.221 175.452 176.000 -0.544 0.000 0.963 760 Q CA -0.508 55.127 55.803 -0.280 0.000 0.783 760 Q CB 2.473 30.859 28.738 -0.587 0.000 1.467 760 Q HN 0.980 nan 8.270 nan 0.000 0.402 761 G N 0.350 108.590 108.800 -0.935 0.000 2.400 761 G HA2 0.659 4.621 3.960 0.004 0.000 0.301 761 G HA3 0.659 4.621 3.960 0.004 0.000 0.301 761 G C -1.303 172.929 174.900 -1.114 0.000 1.154 761 G CA -0.078 44.256 45.100 -1.277 0.000 0.852 761 G HN 0.282 nan 8.290 nan 0.000 0.511 762 F N 0.403 120.228 119.950 -0.208 0.000 2.520 762 F HA 0.487 5.016 4.527 0.004 0.000 0.322 762 F C 0.033 175.969 175.800 0.227 0.000 1.103 762 F CA -0.826 57.220 58.000 0.076 0.000 0.926 762 F CB 2.717 41.815 39.000 0.163 0.000 1.154 762 F HN 0.245 nan 8.300 nan 0.000 0.453 763 V N 4.212 124.319 119.914 0.321 0.000 2.417 763 V HA 0.527 4.649 4.120 0.004 0.000 0.291 763 V C -0.187 175.930 176.094 0.038 0.000 1.024 763 V CA -0.688 61.611 62.300 -0.001 0.000 0.861 763 V CB 1.553 33.272 31.823 -0.172 0.000 0.985 763 V HN 0.731 nan 8.190 nan 0.000 0.436 764 M N 3.608 123.217 119.600 0.014 0.000 2.528 764 M HA 0.427 4.909 4.480 0.004 0.000 0.321 764 M C 0.100 176.485 176.300 0.141 0.000 1.153 764 M CA -0.448 54.904 55.300 0.086 0.000 0.951 764 M CB 1.730 34.411 32.600 0.135 0.000 1.705 764 M HN 0.668 nan 8.290 nan 0.000 0.451 765 N N 1.934 120.680 118.700 0.076 0.000 2.438 765 N HA -0.045 4.697 4.740 0.004 0.000 0.267 765 N C 0.220 175.753 175.510 0.039 0.000 1.222 765 N CA 0.339 53.396 53.050 0.012 0.000 0.930 765 N CB 0.519 38.978 38.487 -0.048 0.000 1.083 765 N HN 0.677 nan 8.380 nan 0.000 0.476 766 F N 3.850 123.757 119.950 -0.072 0.000 2.216 766 F HA -0.151 4.378 4.527 0.004 0.000 0.300 766 F C 2.459 178.250 175.800 -0.015 0.000 1.085 766 F CA 1.298 59.306 58.000 0.013 0.000 1.326 766 F CB -0.110 38.961 39.000 0.118 0.000 1.027 766 F HN 0.558 nan 8.300 nan 0.000 0.497 767 S N -0.721 114.962 115.700 -0.027 0.000 2.357 767 S HA -0.147 4.325 4.470 0.004 0.000 0.221 767 S C 2.264 176.766 174.600 -0.165 0.000 1.031 767 S CA 1.548 59.687 58.200 -0.102 0.000 0.982 767 S CB -0.684 62.508 63.200 -0.012 0.000 0.853 767 S HN 0.557 nan 8.310 nan 0.000 0.458 768 S N -0.681 114.950 115.700 -0.115 0.000 2.478 768 S HA 0.358 4.830 4.470 0.004 0.000 0.222 768 S C 1.714 176.257 174.600 -0.095 0.000 1.008 768 S CA 0.988 59.129 58.200 -0.098 0.000 0.928 768 S CB -0.215 62.941 63.200 -0.073 0.000 0.781 768 S HN 1.240 nan 8.310 nan 0.000 0.518 769 G N 1.115 109.858 108.800 -0.096 0.000 2.205 769 G HA2 -0.223 3.739 3.960 0.004 0.000 0.261 769 G HA3 -0.223 3.739 3.960 0.004 0.000 0.261 769 G C -0.174 174.787 174.900 0.102 0.000 0.980 769 G CA 0.211 45.297 45.100 -0.024 0.000 0.632 769 G HN 0.559 nan 8.290 nan 0.000 0.533 770 E N 0.466 120.668 120.200 0.004 0.000 2.360 770 E HA 0.368 4.720 4.350 0.004 0.000 0.269 770 E C 0.872 177.387 176.600 -0.143 0.000 1.022 770 E CA -0.416 55.931 56.400 -0.088 0.000 0.887 770 E CB 1.033 30.659 29.700 -0.123 0.000 0.990 770 E HN 0.460 nan 8.360 nan 0.000 0.426 771 I N 3.719 124.110 120.570 -0.298 0.000 2.587 771 I HA -0.089 4.083 4.170 0.004 0.000 0.284 771 I C 1.650 177.685 176.117 -0.138 0.000 1.134 771 I CA 0.459 61.669 61.300 -0.149 0.000 1.410 771 I CB 0.103 38.014 38.000 -0.148 0.000 1.392 771 I HN 0.535 nan 8.210 nan 0.000 0.545 772 I N 0.940 121.474 120.570 -0.060 0.000 4.187 772 I HA 0.459 4.632 4.170 0.004 0.000 0.326 772 I C 0.054 176.201 176.117 0.052 0.000 1.302 772 I CA 0.130 61.376 61.300 -0.090 0.000 1.196 772 I CB 0.603 38.584 38.000 -0.031 0.000 1.095 772 I HN 0.467 nan 8.210 nan 0.000 0.411 773 D N -0.140 120.334 120.400 0.123 0.000 2.655 773 D HA 0.607 5.250 4.640 0.004 0.000 0.229 773 D C -1.575 174.839 176.300 0.189 0.000 1.229 773 D CA -0.362 53.766 54.000 0.213 0.000 0.807 773 D CB 3.324 44.263 40.800 0.231 0.000 1.514 773 D HN -0.098 nan 8.370 nan 0.000 0.444 774 V N 2.909 122.914 119.914 0.151 0.000 2.709 774 V HA 0.826 4.949 4.120 0.004 0.000 0.308 774 V C -1.158 174.969 176.094 0.055 0.000 1.062 774 V CA -0.482 61.772 62.300 -0.077 0.000 0.901 774 V CB 1.396 33.110 31.823 -0.182 0.000 1.003 774 V HN 0.554 nan 8.190 nan 0.000 0.425 775 F N 3.491 123.327 119.950 -0.191 0.000 2.662 775 F HA 0.912 5.442 4.527 0.004 0.000 0.312 775 F C -0.858 174.857 175.800 -0.142 0.000 1.113 775 F CA -1.142 56.774 58.000 -0.141 0.000 0.951 775 F CB 1.836 40.752 39.000 -0.140 0.000 1.344 775 F HN 0.495 nan 8.300 nan 0.000 0.462 776 K N 0.219 120.628 120.400 0.016 0.000 2.556 776 K HA 0.666 4.989 4.320 0.004 0.000 0.274 776 K C -3.453 173.046 176.600 -0.168 0.000 0.966 776 K CA -1.887 54.229 56.287 -0.284 0.000 0.865 776 K CB 2.094 34.387 32.500 -0.346 0.000 1.444 776 K HN 0.441 nan 8.250 nan 0.000 0.433 777 P HA 0.041 nan 4.420 nan 0.000 0.274 777 P C 0.424 177.579 177.300 -0.241 0.000 1.237 777 P CA -0.633 62.214 63.100 -0.423 0.000 0.793 777 P CB 1.174 32.210 31.700 -1.107 0.000 0.977 778 V N 1.480 121.319 119.914 -0.125 0.000 2.500 778 V HA -0.001 4.121 4.120 0.004 0.000 0.243 778 V C 1.385 177.477 176.094 -0.003 0.000 1.039 778 V CA 1.284 63.554 62.300 -0.050 0.000 1.053 778 V CB -0.628 31.182 31.823 -0.021 0.000 0.695 778 V HN 0.497 nan 8.190 nan 0.000 0.463 779 R N 0.834 121.359 120.500 0.041 0.000 2.297 779 R HA 0.417 4.760 4.340 0.004 0.000 0.308 779 R C 0.247 176.701 176.300 0.257 0.000 1.029 779 R CA -0.267 55.906 56.100 0.122 0.000 0.929 779 R CB 0.858 31.210 30.300 0.088 0.000 1.046 779 R HN 0.312 nan 8.270 nan 0.000 0.461 780 K N 0.725 121.252 120.400 0.212 0.000 1.705 780 K HA -0.248 4.074 4.320 0.004 0.000 0.508 780 K C -0.390 176.383 176.600 0.289 0.000 1.840 780 K CA 1.544 57.994 56.287 0.270 0.000 0.816 780 K CB -0.772 31.890 32.500 0.271 0.000 1.348 780 K HN 0.971 nan 8.250 nan 0.000 0.681 781 H N -1.148 118.094 119.070 0.286 0.000 3.064 781 H HA 0.397 4.955 4.556 0.004 0.000 0.352 781 H C -0.969 174.507 175.328 0.246 0.000 1.260 781 H CA -0.923 55.178 56.048 0.089 0.000 1.160 781 H CB 0.502 30.311 29.762 0.079 0.000 1.879 781 H HN 0.429 nan 8.280 nan 0.000 0.544 782 F N 0.983 120.974 119.950 0.069 0.000 2.518 782 F HA 0.004 4.534 4.527 0.005 0.000 0.359 782 F C 1.273 177.203 175.800 0.217 0.000 1.118 782 F CA 0.372 58.409 58.000 0.061 0.000 1.287 782 F CB 0.867 39.816 39.000 -0.086 0.000 1.132 782 F HN 0.679 nan 8.300 nan 0.000 0.587 783 D N 2.093 122.724 120.400 0.385 0.000 3.118 783 D HA 0.063 4.706 4.640 0.004 0.000 0.222 783 D C -0.120 176.238 176.300 0.096 0.000 1.470 783 D CA 0.187 54.363 54.000 0.293 0.000 1.347 783 D CB 0.624 41.630 40.800 0.343 0.000 1.221 783 D HN 0.454 nan 8.370 nan 0.000 0.326 784 M N 2.930 122.521 119.600 -0.015 0.000 2.386 784 M HA 0.327 4.810 4.480 0.004 0.000 0.245 784 M C -2.647 173.525 176.300 -0.214 0.000 0.982 784 M CA -1.886 53.220 55.300 -0.323 0.000 0.860 784 M CB 1.803 34.008 32.600 -0.659 0.000 1.371 784 M HN -0.235 nan 8.290 nan 0.000 0.425 785 P HA -0.064 nan 4.420 nan 0.000 0.264 785 P C -0.657 176.576 177.300 -0.111 0.000 1.193 785 P CA 0.623 63.595 63.100 -0.213 0.000 0.763 785 P CB 0.541 31.803 31.700 -0.730 0.000 0.810 786 H N 1.344 120.414 119.070 0.000 0.000 3.205 786 H HA 0.196 4.754 4.556 0.003 0.000 0.252 786 H C -0.642 174.807 175.328 0.201 0.000 1.015 786 H CA 0.252 56.392 56.048 0.154 0.000 1.192 786 H CB 1.218 31.054 29.762 0.123 0.000 1.474 786 H HN 0.359 nan 8.280 nan 0.000 0.484 787 D N 0.252 120.753 120.400 0.169 0.000 2.655 787 D HA 0.351 4.993 4.640 0.004 0.000 0.229 787 D C -1.443 174.947 176.300 0.150 0.000 1.229 787 D CA -0.458 53.616 54.000 0.123 0.000 0.807 787 D CB 2.655 43.544 40.800 0.147 0.000 1.514 787 D HN 0.215 nan 8.370 nan 0.000 0.444 788 I N 1.800 122.450 120.570 0.134 0.000 2.656 788 I HA 0.633 4.805 4.170 0.004 0.000 0.292 788 I C -1.587 174.607 176.117 0.128 0.000 1.144 788 I CA -0.569 60.820 61.300 0.149 0.000 1.038 788 I CB 1.763 39.850 38.000 0.144 0.000 1.244 788 I HN 0.213 nan 8.210 nan 0.000 0.420 789 V N 5.788 125.774 119.914 0.120 0.000 2.925 789 V HA 0.905 5.028 4.120 0.004 0.000 0.311 789 V C -0.389 175.706 176.094 0.002 0.000 1.104 789 V CA -0.548 61.804 62.300 0.086 0.000 0.954 789 V CB 1.562 33.446 31.823 0.102 0.000 1.022 789 V HN 0.835 nan 8.190 nan 0.000 0.427 790 A N 1.880 124.664 122.820 -0.060 0.000 2.401 790 A HA 0.924 5.247 4.320 0.004 0.000 0.310 790 A C -0.436 177.118 177.584 -0.051 0.000 1.075 790 A CA -0.508 51.405 52.037 -0.206 0.000 0.746 790 A CB 2.081 20.752 19.000 -0.549 0.000 1.277 790 A HN 0.910 nan 8.150 nan 0.000 0.425 791 S N -0.378 115.291 115.700 -0.052 0.000 2.621 791 S HA 0.358 4.831 4.470 0.004 0.000 0.302 791 S C 0.602 175.208 174.600 0.010 0.000 1.093 791 S CA -0.349 57.856 58.200 0.007 0.000 1.017 791 S CB 1.188 64.408 63.200 0.033 0.000 1.077 791 S HN 0.677 nan 8.310 nan 0.000 0.517 792 E N 0.755 120.973 120.200 0.029 0.000 2.265 792 E HA -0.150 4.203 4.350 0.004 0.000 0.196 792 E C 0.865 177.491 176.600 0.043 0.000 0.996 792 E CA 1.239 57.663 56.400 0.039 0.000 0.832 792 E CB -0.033 29.687 29.700 0.033 0.000 0.756 792 E HN 0.765 nan 8.360 nan 0.000 0.491 793 D N -0.620 119.797 120.400 0.029 0.000 2.363 793 D HA -0.050 4.592 4.640 0.004 0.000 0.220 793 D C 1.243 177.549 176.300 0.010 0.000 0.994 793 D CA 0.957 54.972 54.000 0.024 0.000 0.890 793 D CB 0.132 40.945 40.800 0.021 0.000 0.906 793 D HN 0.194 nan 8.370 nan 0.000 0.530 794 G N -0.864 107.933 108.800 -0.004 0.000 2.148 794 G HA2 -0.202 3.760 3.960 0.004 0.000 0.203 794 G HA3 -0.202 3.760 3.960 0.004 0.000 0.203 794 G C 0.144 174.973 174.900 -0.119 0.000 0.993 794 G CA 0.130 45.212 45.100 -0.030 0.000 0.661 794 G HN 0.447 nan 8.290 nan 0.000 0.518 795 T N 0.661 115.129 114.554 -0.144 0.000 2.845 795 T HA 0.596 4.948 4.350 0.004 0.000 0.288 795 T C 0.137 174.636 174.700 -0.335 0.000 0.980 795 T CA -0.225 61.723 62.100 -0.254 0.000 1.071 795 T CB 2.556 71.294 68.868 -0.217 0.000 0.941 795 T HN 0.591 nan 8.240 nan 0.000 0.487 796 V N 3.484 123.137 119.914 -0.436 0.000 2.588 796 V HA 0.483 4.605 4.120 0.004 0.000 0.304 796 V C -1.299 174.618 176.094 -0.296 0.000 1.042 796 V CA -1.021 61.047 62.300 -0.387 0.000 0.877 796 V CB 1.294 32.807 31.823 -0.517 0.000 0.996 796 V HN 0.813 nan 8.190 nan 0.000 0.425 797 Y N 4.075 124.377 120.300 0.002 0.000 2.429 797 Y HA 0.746 5.298 4.550 0.004 0.000 0.342 797 Y C -0.006 176.032 175.900 0.230 0.000 1.004 797 Y CA -0.722 57.440 58.100 0.104 0.000 1.075 797 Y CB 2.030 40.480 38.460 -0.017 0.000 1.214 797 Y HN 0.439 nan 8.280 nan 0.000 0.455 798 I N 1.907 122.822 120.570 0.574 0.000 2.582 798 I HA 0.597 4.770 4.170 0.004 0.000 0.292 798 I C -0.040 176.419 176.117 0.570 0.000 1.066 798 I CA -0.781 60.842 61.300 0.538 0.000 1.053 798 I CB 2.331 40.701 38.000 0.617 0.000 1.241 798 I HN 0.774 nan 8.210 nan 0.000 0.421 799 G N 3.391 112.421 108.800 0.384 0.000 2.416 799 G HA2 0.401 4.363 3.960 0.004 0.000 0.329 799 G HA3 0.401 4.363 3.960 0.004 0.000 0.329 799 G C -1.586 173.487 174.900 0.288 0.000 1.173 799 G CA -0.252 45.019 45.100 0.284 0.000 0.929 799 G HN 0.540 nan 8.290 nan 0.000 0.475 800 D N 1.338 121.871 120.400 0.222 0.000 2.278 800 D HA 0.458 5.100 4.640 0.004 0.000 0.245 800 D C 0.801 177.147 176.300 0.075 0.000 1.052 800 D CA -0.480 53.648 54.000 0.213 0.000 0.834 800 D CB 2.230 43.245 40.800 0.359 0.000 1.194 800 D HN 0.308 nan 8.370 nan 0.000 0.481 801 A N 3.357 126.179 122.820 0.004 0.000 2.178 801 A HA 0.018 4.340 4.320 0.004 0.000 0.211 801 A C 1.161 178.784 177.584 0.065 0.000 1.157 801 A CA 0.713 52.709 52.037 -0.068 0.000 0.780 801 A CB -0.170 18.677 19.000 -0.254 0.000 0.828 801 A HN 0.722 nan 8.150 nan 0.000 0.476 802 H N -1.379 117.723 119.070 0.052 0.000 2.615 802 H HA 0.013 4.571 4.556 0.003 0.000 0.275 802 H C 1.809 177.166 175.328 0.047 0.000 0.981 802 H CA 0.962 57.044 56.048 0.055 0.000 1.252 802 H CB 0.561 30.363 29.762 0.068 0.000 1.447 802 H HN 0.563 nan 8.280 nan 0.000 0.498 803 T N -1.365 113.287 114.554 0.163 0.000 3.122 803 T HA 0.028 4.380 4.350 0.004 0.000 0.250 803 T C 0.269 174.952 174.700 -0.028 0.000 1.067 803 T CA -0.272 61.857 62.100 0.049 0.000 0.966 803 T CB -0.193 68.665 68.868 -0.017 0.000 1.002 803 T HN 0.174 nan 8.240 nan 0.000 0.542 804 N N 1.338 120.031 118.700 -0.011 0.000 2.714 804 N HA -0.126 4.617 4.740 0.004 0.000 0.252 804 N C -0.764 174.646 175.510 -0.166 0.000 1.014 804 N CA 1.188 54.203 53.050 -0.059 0.000 0.735 804 N CB -1.870 36.600 38.487 -0.027 0.000 0.924 804 N HN 0.583 nan 8.380 nan 0.000 0.540 805 T N -1.217 113.171 114.554 -0.276 0.000 2.909 805 T HA 0.666 5.018 4.350 0.004 0.000 0.299 805 T C -0.611 173.739 174.700 -0.585 0.000 1.073 805 T CA -0.596 61.176 62.100 -0.547 0.000 0.999 805 T CB 2.980 71.298 68.868 -0.917 0.000 1.098 805 T HN -0.001 nan 8.240 nan 0.000 0.477 806 V N 2.871 122.499 119.914 -0.477 0.000 2.735 806 V HA 0.757 4.880 4.120 0.004 0.000 0.310 806 V C -1.632 174.439 176.094 -0.037 0.000 1.061 806 V CA -0.679 61.551 62.300 -0.117 0.000 0.913 806 V CB 1.489 33.398 31.823 0.143 0.000 1.005 806 V HN 0.841 nan 8.190 nan 0.000 0.428 807 W N 4.564 126.051 121.300 0.311 0.000 2.761 807 W HA 0.524 5.186 4.660 0.003 0.000 0.340 807 W C -0.393 176.029 176.519 -0.161 0.000 1.072 807 W CA -0.931 56.476 57.345 0.104 0.000 1.215 807 W CB 2.307 31.722 29.460 -0.076 0.000 1.420 807 W HN 0.462 nan 8.180 nan 0.000 0.519 808 K N 2.152 122.344 120.400 -0.345 0.000 2.206 808 K HA 0.572 4.894 4.320 0.004 0.000 0.264 808 K C -1.516 174.657 176.600 -0.710 0.000 0.967 808 K CA -0.241 55.549 56.287 -0.829 0.000 0.844 808 K CB 0.857 32.535 32.500 -1.370 0.000 1.099 808 K HN 0.242 nan 8.250 nan 0.000 0.441 809 F N 0.436 120.126 119.950 -0.434 0.000 2.611 809 F HA 0.396 4.925 4.527 0.004 0.000 0.324 809 F C 0.160 175.730 175.800 -0.384 0.000 1.061 809 F CA -0.760 57.043 58.000 -0.329 0.000 0.954 809 F CB 2.236 41.028 39.000 -0.347 0.000 1.301 809 F HN 0.443 nan 8.300 nan 0.000 0.482 810 T N 0.470 114.970 114.554 -0.091 0.000 2.861 810 T HA 0.528 4.880 4.350 0.004 0.000 0.287 810 T C -1.020 173.617 174.700 -0.105 0.000 1.003 810 T CA -0.799 61.226 62.100 -0.125 0.000 0.977 810 T CB 1.565 70.378 68.868 -0.092 0.000 0.996 810 T HN 0.638 nan 8.240 nan 0.000 0.448 811 L N 2.402 123.560 121.223 -0.107 0.000 2.371 811 L HA 0.619 4.962 4.340 0.004 0.000 0.272 811 L C -0.580 176.299 176.870 0.015 0.000 1.124 811 L CA 0.316 55.120 54.840 -0.059 0.000 0.816 811 L CB 1.204 43.226 42.059 -0.062 0.000 1.129 811 L HN 0.998 nan 8.230 nan 0.000 0.448 812 T N 3.816 118.407 114.554 0.062 0.000 2.942 812 T HA 0.215 4.567 4.350 0.004 0.000 0.327 812 T C -1.366 173.328 174.700 -0.010 0.000 1.360 812 T CA -0.577 61.558 62.100 0.058 0.000 1.055 812 T CB 1.907 70.812 68.868 0.062 0.000 1.261 812 T HN 0.664 nan 8.240 nan 0.000 0.485 813 E N 2.347 122.467 120.200 -0.133 0.000 2.145 813 E HA 0.449 4.801 4.350 0.004 0.000 0.262 813 E C -1.106 175.358 176.600 -0.227 0.000 0.883 813 E CA -0.611 55.520 56.400 -0.448 0.000 0.748 813 E CB 0.754 29.933 29.700 -0.868 0.000 1.140 813 E HN 0.338 nan 8.360 nan 0.000 0.417 814 K N 4.399 124.726 120.400 -0.122 0.000 2.207 814 K HA 0.240 4.562 4.320 0.004 0.000 0.255 814 K C 1.472 178.036 176.600 -0.059 0.000 0.941 814 K CA -0.600 55.681 56.287 -0.010 0.000 0.825 814 K CB 1.194 33.766 32.500 0.119 0.000 1.119 814 K HN 0.545 nan 8.250 nan 0.000 0.430 815 M N -0.132 119.431 119.600 -0.061 0.000 2.195 815 M HA -0.088 4.394 4.480 0.004 0.000 0.260 815 M C -0.444 175.798 176.300 -0.095 0.000 1.066 815 M CA 1.868 57.149 55.300 -0.033 0.000 1.089 815 M CB -0.579 32.004 32.600 -0.029 0.000 1.377 815 M HN 0.486 nan 8.290 nan 0.000 0.411 816 E N 0.811 120.904 120.200 -0.178 0.000 2.343 816 E HA 0.290 4.643 4.350 0.004 0.000 0.260 816 E C -1.291 175.134 176.600 -0.290 0.000 0.908 816 E CA -0.423 55.761 56.400 -0.361 0.000 0.814 816 E CB 0.926 30.500 29.700 -0.209 0.000 1.302 816 E HN 0.417 nan 8.360 nan 0.000 0.408 817 H N 1.075 120.164 119.070 0.031 0.000 3.173 817 H HA -0.064 4.494 4.556 0.004 0.000 0.311 817 H C 0.367 175.486 175.328 -0.349 0.000 0.972 817 H CA -0.137 55.714 56.048 -0.329 0.000 1.384 817 H CB 0.276 29.836 29.762 -0.336 0.000 1.349 817 H HN 0.297 nan 8.280 nan 0.000 0.582 818 R N 2.593 122.913 120.500 -0.299 0.000 2.526 818 R HA -0.146 4.197 4.340 0.004 0.000 0.319 818 R C 0.136 176.365 176.300 -0.119 0.000 0.888 818 R CA 1.100 57.105 56.100 -0.159 0.000 1.127 818 R CB -0.198 30.023 30.300 -0.132 0.000 0.888 818 R HN 0.921 nan 8.270 nan 0.000 0.410 819 S N 1.002 116.658 115.700 -0.075 0.000 3.084 819 S HA -0.190 4.282 4.470 0.004 0.000 0.277 819 S C 0.179 174.763 174.600 -0.026 0.000 1.295 819 S CA 0.573 58.744 58.200 -0.048 0.000 1.170 819 S CB -1.234 61.937 63.200 -0.047 0.000 1.412 819 S HN 0.770 nan 8.310 nan 0.000 0.669 820 V N 0.000 119.915 119.914 0.002 0.000 2.409 820 V HA 0.000 4.122 4.120 0.004 0.000 0.244 820 V CA 0.000 62.364 62.300 0.108 0.000 1.235 820 V CB 0.000 31.850 31.823 0.045 0.000 1.184 820 V HN 0.000 nan 8.190 nan 0.000 0.556