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 3fvz_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 0.000 175.401 175.328 0.122 0.000 0.993 492 H CA 0.000 56.114 56.048 0.111 0.000 1.023 492 H CB 0.000 29.823 29.762 0.101 0.000 1.292 493 H N -0.238 118.840 119.070 0.013 0.000 2.384 493 H HA 0.128 4.683 4.556 -0.001 0.000 0.300 493 H C 0.099 175.422 175.328 -0.009 0.000 1.057 493 H CA 0.592 56.601 56.048 -0.065 0.000 1.370 493 H CB -0.192 29.447 29.762 -0.205 0.000 1.417 493 H HN 0.349 nan 8.280 nan 0.000 0.527 494 H N 1.326 120.193 119.070 -0.339 0.000 2.488 494 H HA 0.067 4.623 4.556 -0.001 0.000 0.347 494 H C 1.884 177.194 175.328 -0.029 0.000 1.174 494 H CA -0.057 55.913 56.048 -0.130 0.000 1.307 494 H CB 1.086 30.780 29.762 -0.113 0.000 1.517 494 H HN 0.359 nan 8.280 nan 0.000 0.554 495 H N 1.513 120.674 119.070 0.152 0.000 2.346 495 H HA -0.343 4.212 4.556 -0.001 0.000 0.285 495 H C 1.099 176.531 175.328 0.173 0.000 1.123 495 H CA 2.582 58.697 56.048 0.111 0.000 1.182 495 H CB -0.578 29.207 29.762 0.039 0.000 1.351 495 H HN 0.956 nan 8.280 nan 0.000 0.475 496 H N -0.308 118.351 119.070 -0.685 0.000 2.415 496 H HA 0.387 4.943 4.556 -0.001 0.000 0.320 496 H C 0.431 175.852 175.328 0.154 0.000 1.253 496 H CA 0.118 55.996 56.048 -0.284 0.000 1.883 496 H CB 0.330 29.850 29.762 -0.403 0.000 1.527 496 H HN 0.515 nan 8.280 nan 0.000 0.633 497 H N -1.567 117.061 119.070 -0.738 0.000 3.020 497 H HA 0.154 4.709 4.556 -0.001 0.000 0.303 497 H C -1.179 174.025 175.328 -0.206 0.000 1.332 497 H CA -0.508 55.419 56.048 -0.200 0.000 1.282 497 H CB 1.112 30.923 29.762 0.083 0.000 1.928 497 H HN 0.394 nan 8.280 nan 0.000 0.519 498 D N 2.096 121.892 120.400 -1.007 0.000 2.389 498 D HA 0.074 4.714 4.640 -0.001 0.000 0.206 498 D C -0.223 175.581 176.300 -0.826 0.000 1.055 498 D CA 0.445 53.965 54.000 -0.800 0.000 0.856 498 D CB 0.522 40.922 40.800 -0.668 0.000 0.957 498 D HN 0.140 nan 8.370 nan 0.000 0.509 499 F N 0.799 120.250 119.950 -0.831 0.000 2.410 499 F HA 0.356 4.882 4.527 -0.001 0.000 0.348 499 F C 0.519 176.394 175.800 0.124 0.000 1.106 499 F CA -0.464 57.449 58.000 -0.145 0.000 1.163 499 F CB 0.933 39.999 39.000 0.111 0.000 1.129 499 F HN -0.176 nan 8.300 nan 0.000 0.516 500 H N 1.267 120.415 119.070 0.129 0.000 2.947 500 H HA 0.593 5.149 4.556 -0.001 0.000 0.354 500 H C -1.707 173.624 175.328 0.005 0.000 1.085 500 H CA -0.749 55.367 56.048 0.112 0.000 1.253 500 H CB 1.498 31.332 29.762 0.121 0.000 1.757 500 H HN 0.363 nan 8.280 nan 0.000 0.523 501 V N 5.073 124.603 119.914 -0.639 0.000 2.407 501 V HA 0.363 4.482 4.120 -0.001 0.000 0.278 501 V C -0.090 175.561 176.094 -0.740 0.000 1.037 501 V CA -0.343 61.519 62.300 -0.730 0.000 0.900 501 V CB 1.252 32.330 31.823 -1.242 0.000 0.983 501 V HN 0.798 nan 8.190 nan 0.000 0.459 502 E N 2.213 122.216 120.200 -0.329 0.000 2.317 502 E HA 0.357 4.706 4.350 -0.001 0.000 0.270 502 E C -0.801 175.835 176.600 0.060 0.000 0.885 502 E CA -0.800 55.559 56.400 -0.069 0.000 0.760 502 E CB 2.508 32.206 29.700 -0.004 0.000 1.227 502 E HN 0.742 nan 8.360 nan 0.000 0.434 503 E N 2.082 122.333 120.200 0.085 0.000 2.414 503 E HA -0.060 4.290 4.350 -0.001 0.000 0.263 503 E C -0.576 175.951 176.600 -0.123 0.000 1.000 503 E CA 0.094 56.381 56.400 -0.189 0.000 0.914 503 E CB 0.616 30.168 29.700 -0.245 0.000 0.948 503 E HN 0.294 nan 8.360 nan 0.000 0.444 504 E N 5.260 125.358 120.200 -0.170 0.000 2.003 504 E HA 0.027 4.376 4.350 -0.001 0.000 0.279 504 E C 0.711 177.327 176.600 0.025 0.000 1.132 504 E CA 0.025 56.386 56.400 -0.065 0.000 0.888 504 E CB 0.617 30.257 29.700 -0.099 0.000 1.056 504 E HN 0.598 nan 8.360 nan 0.000 0.399 505 L N 1.872 123.118 121.223 0.038 0.000 2.291 505 L HA -0.161 4.178 4.340 -0.001 0.000 0.214 505 L C 1.560 178.494 176.870 0.107 0.000 1.120 505 L CA 0.769 55.650 54.840 0.068 0.000 0.799 505 L CB -0.221 41.870 42.059 0.055 0.000 0.925 505 L HN 0.316 nan 8.230 nan 0.000 0.446 506 D N -1.923 118.546 120.400 0.115 0.000 2.349 506 D HA -0.169 4.470 4.640 -0.001 0.000 0.224 506 D C 0.431 176.843 176.300 0.188 0.000 1.029 506 D CA -0.230 53.846 54.000 0.128 0.000 0.879 506 D CB -0.228 40.630 40.800 0.097 0.000 0.906 506 D HN 0.187 nan 8.370 nan 0.000 0.528 507 W N 1.988 123.294 121.300 0.010 0.000 2.387 507 W HA 0.377 5.036 4.660 -0.001 0.000 0.310 507 W C -2.098 174.428 176.519 0.011 0.000 1.181 507 W CA -2.563 54.790 57.345 0.014 0.000 1.333 507 W CB 1.445 30.903 29.460 -0.003 0.000 1.286 507 W HN -0.137 nan 8.180 nan 0.000 0.455 508 P HA 0.054 nan 4.420 nan 0.000 0.249 508 P C 1.488 178.436 177.300 -0.587 0.000 1.241 508 P CA 0.692 63.646 63.100 -0.244 0.000 0.781 508 P CB 0.276 31.921 31.700 -0.090 0.000 1.088 509 G N 0.063 108.021 108.800 -1.403 0.000 2.509 509 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.218 509 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.218 509 G C 1.383 175.856 174.900 -0.711 0.000 1.124 509 G CA 0.153 44.402 45.100 -1.419 0.000 0.776 509 G HN 0.182 nan 8.290 nan 0.000 0.547 510 V N -0.170 119.364 119.914 -0.633 0.000 2.867 510 V HA -0.134 3.986 4.120 -0.001 0.000 0.260 510 V C 1.926 177.643 176.094 -0.628 0.000 1.099 510 V CA 1.108 63.040 62.300 -0.613 0.000 1.122 510 V CB -0.677 30.791 31.823 -0.592 0.000 0.708 510 V HN 0.591 nan 8.190 nan 0.000 0.490 511 Y N -1.469 118.693 120.300 -0.231 0.000 2.482 511 Y HA 0.264 4.813 4.550 -0.001 0.000 0.270 511 Y C 0.959 176.752 175.900 -0.179 0.000 1.152 511 Y CA -0.726 57.269 58.100 -0.175 0.000 1.292 511 Y CB 0.195 38.563 38.460 -0.152 0.000 1.070 511 Y HN 0.178 nan 8.280 nan 0.000 0.528 512 L N 1.202 122.343 121.223 -0.137 0.000 2.485 512 L HA 0.036 4.376 4.340 -0.001 0.000 0.275 512 L C -0.267 176.518 176.870 -0.141 0.000 1.207 512 L CA 0.482 55.232 54.840 -0.149 0.000 0.855 512 L CB 0.393 42.333 42.059 -0.200 0.000 1.114 512 L HN 0.149 nan 8.230 nan 0.000 0.485 513 L N 7.097 128.245 121.223 -0.126 0.000 2.599 513 L HA 0.375 4.715 4.340 -0.001 0.000 0.241 513 L C -1.918 174.861 176.870 -0.152 0.000 1.207 513 L CA -1.448 53.324 54.840 -0.113 0.000 0.987 513 L CB 0.241 42.261 42.059 -0.065 0.000 1.318 513 L HN 0.629 nan 8.230 nan 0.000 0.458 514 P HA 0.352 nan 4.420 nan 0.000 0.297 514 P C 0.338 177.561 177.300 -0.128 0.000 1.307 514 P CA -0.229 62.656 63.100 -0.359 0.000 0.773 514 P CB 1.132 32.499 31.700 -0.554 0.000 1.265 515 G N -0.691 108.134 108.800 0.042 0.000 2.485 515 G HA2 0.113 4.072 3.960 -0.001 0.000 0.260 515 G HA3 0.113 4.072 3.960 -0.001 0.000 0.260 515 G C -0.422 174.515 174.900 0.062 0.000 1.459 515 G CA -0.589 44.577 45.100 0.109 0.000 1.060 515 G HN 0.572 nan 8.290 nan 0.000 0.546 516 Q N -0.684 119.153 119.800 0.061 0.000 2.263 516 Q HA 0.183 4.522 4.340 -0.001 0.000 0.289 516 Q C -0.493 175.505 176.000 -0.004 0.000 1.061 516 Q CA -0.079 55.742 55.803 0.030 0.000 0.927 516 Q CB 1.125 29.888 28.738 0.042 0.000 1.154 516 Q HN 0.108 nan 8.270 nan 0.000 0.378 517 V N 3.163 123.072 119.914 -0.009 0.000 2.368 517 V HA 0.000 4.120 4.120 -0.001 0.000 0.266 517 V C 1.069 177.152 176.094 -0.019 0.000 1.045 517 V CA 0.497 62.803 62.300 0.010 0.000 0.899 517 V CB 0.925 32.766 31.823 0.029 0.000 1.006 517 V HN 0.960 nan 8.190 nan 0.000 0.470 518 S N 3.287 118.954 115.700 -0.056 0.000 2.499 518 S HA 0.317 4.787 4.470 -0.001 0.000 0.225 518 S C 0.824 175.552 174.600 0.213 0.000 1.050 518 S CA 0.344 58.494 58.200 -0.083 0.000 0.928 518 S CB 0.596 63.636 63.200 -0.267 0.000 0.803 518 S HN 0.864 nan 8.310 nan 0.000 0.506 519 G N 1.280 110.187 108.800 0.179 0.000 2.620 519 G HA2 0.625 4.584 3.960 -0.001 0.000 0.301 519 G HA3 0.625 4.584 3.960 -0.001 0.000 0.301 519 G C -1.118 173.865 174.900 0.138 0.000 1.347 519 G CA -0.422 44.788 45.100 0.184 0.000 0.971 519 G HN 0.931 nan 8.290 nan 0.000 0.488 520 V N -1.453 118.521 119.914 0.100 0.000 2.962 520 V HA 1.022 5.141 4.120 -0.001 0.000 0.313 520 V C -0.047 176.066 176.094 0.031 0.000 1.099 520 V CA -0.547 61.789 62.300 0.059 0.000 0.971 520 V CB 1.215 33.096 31.823 0.097 0.000 1.028 520 V HN 1.959 nan 8.190 nan 0.000 0.430 521 A N 3.256 126.066 122.820 -0.016 0.000 2.581 521 A HA 0.913 5.233 4.320 -0.001 0.000 0.290 521 A C -1.664 175.902 177.584 -0.030 0.000 1.119 521 A CA -0.819 51.216 52.037 -0.004 0.000 0.670 521 A CB 1.681 20.676 19.000 -0.008 0.000 1.280 521 A HN 1.083 nan 8.150 nan 0.000 0.425 522 L N 1.768 123.000 121.223 0.014 0.000 2.356 522 L HA 0.431 4.771 4.340 -0.001 0.000 0.277 522 L C -0.559 176.344 176.870 0.054 0.000 0.996 522 L CA -0.894 53.955 54.840 0.016 0.000 0.822 522 L CB 1.930 44.019 42.059 0.050 0.000 1.256 522 L HN 0.974 nan 8.230 nan 0.000 0.413 523 D N 0.580 121.017 120.400 0.061 0.000 2.433 523 D HA 0.054 4.694 4.640 -0.001 0.000 0.255 523 D C 1.095 177.443 176.300 0.080 0.000 1.226 523 D CA -0.242 53.816 54.000 0.097 0.000 1.015 523 D CB 0.860 41.738 40.800 0.130 0.000 1.091 523 D HN 0.444 nan 8.370 nan 0.000 0.527 524 S N -0.945 114.802 115.700 0.079 0.000 2.474 524 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 524 S C 1.145 175.784 174.600 0.065 0.000 0.997 524 S CA 0.350 58.591 58.200 0.068 0.000 0.949 524 S CB -0.328 62.909 63.200 0.063 0.000 0.766 524 S HN 0.427 nan 8.310 nan 0.000 0.517 525 K N 1.301 121.742 120.400 0.069 0.000 2.417 525 K HA 0.235 4.554 4.320 -0.001 0.000 0.196 525 K C 0.163 176.801 176.600 0.063 0.000 1.023 525 K CA -0.080 56.246 56.287 0.065 0.000 1.122 525 K CB -0.382 32.159 32.500 0.069 0.000 0.850 525 K HN 0.337 nan 8.250 nan 0.000 0.521 526 N N 1.204 119.942 118.700 0.063 0.000 2.878 526 N HA -0.178 4.562 4.740 -0.001 0.000 0.247 526 N C -0.876 174.668 175.510 0.056 0.000 1.021 526 N CA 0.470 53.559 53.050 0.065 0.000 0.873 526 N CB -1.507 37.022 38.487 0.069 0.000 1.128 526 N HN 0.475 nan 8.380 nan 0.000 0.571 527 N N 0.600 119.327 118.700 0.045 0.000 2.479 527 N HA 0.179 4.919 4.740 -0.001 0.000 0.257 527 N C 0.302 175.768 175.510 -0.074 0.000 1.232 527 N CA -0.386 52.675 53.050 0.019 0.000 0.920 527 N CB 0.661 39.177 38.487 0.048 0.000 1.105 527 N HN 0.160 nan 8.380 nan 0.000 0.444 528 L N 2.666 123.771 121.223 -0.196 0.000 2.380 528 L HA 0.303 4.643 4.340 -0.001 0.000 0.273 528 L C -0.941 175.831 176.870 -0.162 0.000 1.138 528 L CA -0.008 54.609 54.840 -0.371 0.000 0.832 528 L CB 0.775 42.420 42.059 -0.688 0.000 1.124 528 L HN 0.230 nan 8.230 nan 0.000 0.454 529 V N 6.731 126.554 119.914 -0.152 0.000 2.540 529 V HA 0.505 4.625 4.120 -0.001 0.000 0.302 529 V C 0.046 176.074 176.094 -0.109 0.000 1.035 529 V CA -0.541 61.677 62.300 -0.136 0.000 0.873 529 V CB 1.425 33.119 31.823 -0.216 0.000 0.992 529 V HN 0.811 nan 8.190 nan 0.000 0.428 530 I N 0.915 121.454 120.570 -0.053 0.000 2.846 530 I HA 0.746 4.916 4.170 -0.001 0.000 0.307 530 I C -1.712 174.482 176.117 0.129 0.000 1.053 530 I CA -0.745 60.577 61.300 0.036 0.000 1.050 530 I CB 2.481 40.516 38.000 0.058 0.000 1.239 530 I HN 0.469 nan 8.210 nan 0.000 0.439 531 F N 4.738 124.657 119.950 -0.052 0.000 2.499 531 F HA 0.603 5.129 4.527 -0.001 0.000 0.333 531 F C -0.620 175.166 175.800 -0.024 0.000 1.138 531 F CA -0.666 57.271 58.000 -0.106 0.000 0.945 531 F CB 0.873 39.767 39.000 -0.176 0.000 1.181 531 F HN 0.806 nan 8.300 nan 0.000 0.435 532 H N 2.866 121.806 119.070 -0.216 0.000 2.855 532 H HA 0.654 5.209 4.556 -0.001 0.000 0.363 532 H C -0.363 174.760 175.328 -0.342 0.000 1.185 532 H CA -1.025 54.874 56.048 -0.249 0.000 1.174 532 H CB 1.490 31.183 29.762 -0.115 0.000 1.857 532 H HN 0.481 nan 8.280 nan 0.000 0.565 533 R N 0.989 121.362 120.500 -0.212 0.000 2.432 533 R HA 0.237 4.577 4.340 -0.001 0.000 0.260 533 R C 0.785 177.011 176.300 -0.123 0.000 0.935 533 R CA 0.253 56.216 56.100 -0.228 0.000 1.080 533 R CB 0.568 30.816 30.300 -0.087 0.000 1.155 533 R HN 0.981 nan 8.270 nan 0.000 0.531 534 G N 2.810 111.611 108.800 0.001 0.000 2.622 534 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.307 534 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.307 534 G C 0.438 175.388 174.900 0.083 0.000 1.226 534 G CA 0.782 45.922 45.100 0.067 0.000 0.997 534 G HN 0.506 nan 8.290 nan 0.000 0.551 535 D N 0.511 120.961 120.400 0.083 0.000 2.339 535 D HA 0.055 4.695 4.640 -0.001 0.000 0.217 535 D C 0.762 177.192 176.300 0.216 0.000 1.050 535 D CA 0.435 54.514 54.000 0.131 0.000 0.856 535 D CB -0.611 40.255 40.800 0.110 0.000 0.922 535 D HN 0.736 nan 8.370 nan 0.000 0.518 536 H N -0.169 118.908 119.070 0.012 0.000 2.610 536 H HA 0.406 4.962 4.556 -0.001 0.000 0.336 536 H C -0.484 174.879 175.328 0.059 0.000 1.087 536 H CA -0.570 55.497 56.048 0.031 0.000 1.405 536 H CB 1.938 31.703 29.762 0.006 0.000 1.460 536 H HN -0.150 nan 8.280 nan 0.000 0.538 537 V N 3.408 123.421 119.914 0.165 0.000 2.789 537 V HA 0.021 4.141 4.120 -0.001 0.000 0.311 537 V C -0.828 175.423 176.094 0.261 0.000 1.073 537 V CA -0.935 61.476 62.300 0.185 0.000 0.921 537 V CB 2.541 34.446 31.823 0.135 0.000 1.009 537 V HN 0.703 nan 8.190 nan 0.000 0.426 538 W N 6.168 127.531 121.300 0.105 0.000 2.357 538 W HA 0.542 5.202 4.660 -0.001 0.000 0.317 538 W C -0.471 176.124 176.519 0.126 0.000 1.101 538 W CA -0.914 56.511 57.345 0.134 0.000 1.380 538 W CB 0.477 30.040 29.460 0.171 0.000 1.266 538 W HN 0.889 nan 8.180 nan 0.000 0.419 539 D N 1.401 122.102 120.400 0.501 0.000 2.846 539 D HA 0.491 5.131 4.640 -0.001 0.000 0.273 539 D C 1.248 177.722 176.300 0.289 0.000 1.145 539 D CA -0.384 53.780 54.000 0.274 0.000 1.091 539 D CB 0.026 40.913 40.800 0.144 0.000 1.364 539 D HN 0.223 nan 8.370 nan 0.000 0.613 540 G N -1.324 107.573 108.800 0.162 0.000 2.534 540 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 540 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 540 G C 0.616 175.589 174.900 0.122 0.000 1.128 540 G CA 0.188 45.375 45.100 0.144 0.000 0.784 540 G HN 0.411 nan 8.290 nan 0.000 0.542 541 N N 0.196 118.944 118.700 0.080 0.000 2.214 541 N HA 0.084 4.823 4.740 -0.001 0.000 0.214 541 N C 1.647 177.108 175.510 -0.082 0.000 1.132 541 N CA 0.097 53.149 53.050 0.004 0.000 0.856 541 N CB 0.848 39.321 38.487 -0.025 0.000 1.020 541 N HN 0.115 nan 8.380 nan 0.000 0.509 542 S N 0.123 115.794 115.700 -0.048 0.000 2.377 542 S HA 0.149 4.619 4.470 -0.001 0.000 0.223 542 S C 0.237 174.495 174.600 -0.569 0.000 1.030 542 S CA 0.821 58.825 58.200 -0.325 0.000 0.970 542 S CB 0.123 63.175 63.200 -0.247 0.000 0.830 542 S HN 0.171 nan 8.310 nan 0.000 0.473 543 F N 1.540 121.556 119.950 0.110 0.000 2.588 543 F HA 0.435 4.961 4.527 -0.001 0.000 0.314 543 F C 0.056 175.882 175.800 0.043 0.000 1.069 543 F CA -1.821 56.244 58.000 0.108 0.000 0.931 543 F CB 1.196 40.314 39.000 0.197 0.000 1.260 543 F HN -0.036 nan 8.300 nan 0.000 0.465 544 D N -0.706 119.811 120.400 0.195 0.000 2.507 544 D HA 0.145 4.785 4.640 -0.001 0.000 0.280 544 D C 1.246 177.508 176.300 -0.064 0.000 1.219 544 D CA -0.375 53.658 54.000 0.054 0.000 1.085 544 D CB 0.115 40.928 40.800 0.021 0.000 1.134 544 D HN 0.355 nan 8.370 nan 0.000 0.583 545 S N -1.627 113.997 115.700 -0.126 0.000 2.447 545 S HA -0.095 4.374 4.470 -0.001 0.000 0.233 545 S C 1.112 175.417 174.600 -0.492 0.000 1.006 545 S CA 0.759 58.802 58.200 -0.261 0.000 0.957 545 S CB -0.335 62.782 63.200 -0.137 0.000 0.773 545 S HN 0.384 nan 8.310 nan 0.000 0.507 546 K N 0.293 120.514 120.400 -0.298 0.000 2.437 546 K HA 0.190 4.510 4.320 -0.001 0.000 0.205 546 K C -0.466 176.138 176.600 0.007 0.000 1.026 546 K CA -0.151 56.030 56.287 -0.177 0.000 1.153 546 K CB -0.061 32.435 32.500 -0.007 0.000 0.863 546 K HN 0.459 nan 8.250 nan 0.000 0.502 547 F N -0.543 119.481 119.950 0.123 0.000 3.034 547 F HA -0.243 4.283 4.527 -0.001 0.000 0.286 547 F C 0.427 176.421 175.800 0.325 0.000 0.804 547 F CA 0.117 58.190 58.000 0.122 0.000 1.161 547 F CB -2.061 36.939 39.000 -0.000 0.000 1.317 547 F HN -0.007 nan 8.300 nan 0.000 0.453 548 V N 0.710 120.883 119.914 0.430 0.000 2.465 548 V HA 0.407 4.526 4.120 -0.001 0.000 0.279 548 V C 0.181 176.568 176.094 0.489 0.000 1.045 548 V CA -0.921 61.654 62.300 0.459 0.000 0.938 548 V CB 1.355 33.323 31.823 0.242 0.000 0.986 548 V HN 0.173 nan 8.190 nan 0.000 0.467 549 Y N 5.475 125.962 120.300 0.311 0.000 2.511 549 Y HA 0.170 4.719 4.550 -0.001 0.000 0.332 549 Y C 1.333 177.174 175.900 -0.098 0.000 1.177 549 Y CA 0.054 58.119 58.100 -0.059 0.000 1.422 549 Y CB 1.214 39.576 38.460 -0.164 0.000 1.271 549 Y HN 0.726 nan 8.280 nan 0.000 0.550 550 Q N 2.940 122.330 119.800 -0.682 0.000 2.402 550 Q HA 0.002 4.342 4.340 -0.001 0.000 0.206 550 Q C 0.124 175.781 176.000 -0.572 0.000 0.919 550 Q CA 0.798 56.313 55.803 -0.479 0.000 0.923 550 Q CB 0.496 29.038 28.738 -0.328 0.000 1.048 550 Q HN 0.758 nan 8.270 nan 0.000 0.515 551 Q N 0.396 119.559 119.800 -1.062 0.000 2.302 551 Q HA 0.223 4.562 4.340 -0.001 0.000 0.332 551 Q C 0.912 176.770 176.000 -0.236 0.000 0.913 551 Q CA -0.176 55.261 55.803 -0.611 0.000 1.098 551 Q CB 0.609 29.010 28.738 -0.562 0.000 1.236 551 Q HN 0.285 nan 8.270 nan 0.000 0.436 552 R N -0.429 119.989 120.500 -0.137 0.000 2.083 552 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 552 R C 2.044 178.434 176.300 0.150 0.000 1.137 552 R CA 1.554 57.705 56.100 0.084 0.000 0.951 552 R CB -0.373 29.931 30.300 0.007 0.000 0.851 552 R HN 0.263 nan 8.270 nan 0.000 0.434 553 G N 1.192 110.021 108.800 0.049 0.000 2.498 553 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 553 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 553 G C 1.335 176.275 174.900 0.066 0.000 1.119 553 G CA 0.170 45.300 45.100 0.051 0.000 0.766 553 G HN 0.102 nan 8.290 nan 0.000 0.552 554 L N 0.400 121.666 121.223 0.071 0.000 2.551 554 L HA 0.168 4.508 4.340 -0.001 0.000 0.228 554 L C 1.645 178.598 176.870 0.139 0.000 1.153 554 L CA 1.122 56.004 54.840 0.070 0.000 0.851 554 L CB -1.495 40.566 42.059 0.003 0.000 0.959 554 L HN 0.420 nan 8.230 nan 0.000 0.451 555 G N 0.575 109.505 108.800 0.216 0.000 2.829 555 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.628 555 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.628 555 G C -2.664 172.249 174.900 0.022 0.000 1.412 555 G CA -0.685 44.523 45.100 0.181 0.000 0.864 555 G HN 0.076 nan 8.290 nan 0.000 0.544 556 P HA 0.447 nan 4.420 nan 0.000 0.276 556 P C 0.471 177.458 177.300 -0.522 0.000 1.252 556 P CA -0.525 62.049 63.100 -0.876 0.000 0.802 556 P CB 0.537 31.809 31.700 -0.713 0.000 1.035 557 I N 1.519 121.669 120.570 -0.699 0.000 2.742 557 I HA -0.095 4.075 4.170 -0.001 0.000 0.287 557 I C 1.715 177.646 176.117 -0.310 0.000 1.186 557 I CA 0.709 61.656 61.300 -0.588 0.000 1.417 557 I CB -0.202 37.447 38.000 -0.585 0.000 1.377 557 I HN 0.395 nan 8.210 nan 0.000 0.556 558 E N 4.961 125.040 120.200 -0.201 0.000 2.158 558 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 558 E C 0.333 176.878 176.600 -0.092 0.000 0.982 558 E CA 0.442 56.769 56.400 -0.122 0.000 0.823 558 E CB 0.136 29.794 29.700 -0.070 0.000 0.766 558 E HN 0.723 nan 8.360 nan 0.000 0.468 559 E N 1.669 121.818 120.200 -0.084 0.000 2.318 559 E HA 0.115 4.464 4.350 -0.001 0.000 0.265 559 E C -0.574 175.999 176.600 -0.045 0.000 1.069 559 E CA -0.845 55.532 56.400 -0.038 0.000 0.893 559 E CB 0.655 30.358 29.700 0.006 0.000 1.076 559 E HN -0.191 nan 8.360 nan 0.000 0.414 560 D N 1.213 121.617 120.400 0.007 0.000 2.488 560 D HA -0.019 4.621 4.640 -0.001 0.000 0.238 560 D C 0.178 176.484 176.300 0.011 0.000 1.138 560 D CA 0.511 54.530 54.000 0.031 0.000 0.873 560 D CB 1.384 42.224 40.800 0.067 0.000 1.183 560 D HN 0.514 nan 8.370 nan 0.000 0.458 561 T N 1.506 116.042 114.554 -0.030 0.000 2.975 561 T HA 0.241 4.590 4.350 -0.001 0.000 0.257 561 T C 0.559 175.268 174.700 0.015 0.000 1.003 561 T CA -0.074 61.872 62.100 -0.257 0.000 0.932 561 T CB 0.244 69.054 68.868 -0.096 0.000 1.087 561 T HN 0.254 nan 8.240 nan 0.000 0.512 562 I N 2.542 123.186 120.570 0.122 0.000 2.418 562 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 562 I C -1.202 174.961 176.117 0.078 0.000 1.008 562 I CA -0.880 60.470 61.300 0.084 0.000 1.104 562 I CB 2.078 40.040 38.000 -0.064 0.000 1.264 562 I HN -0.027 nan 8.210 nan 0.000 0.438 563 L N 6.907 128.169 121.223 0.065 0.000 2.385 563 L HA 0.621 4.961 4.340 -0.001 0.000 0.273 563 L C -0.368 176.509 176.870 0.011 0.000 0.990 563 L CA -1.097 53.776 54.840 0.054 0.000 0.821 563 L CB 2.072 44.166 42.059 0.059 0.000 1.279 563 L HN 0.359 nan 8.230 nan 0.000 0.412 564 V N 3.936 123.871 119.914 0.035 0.000 2.439 564 V HA 0.614 4.733 4.120 -0.001 0.000 0.282 564 V C -0.403 175.715 176.094 0.040 0.000 1.039 564 V CA -0.025 62.297 62.300 0.035 0.000 0.913 564 V CB 1.388 33.261 31.823 0.084 0.000 0.983 564 V HN 0.641 nan 8.190 nan 0.000 0.460 565 I N 5.469 126.062 120.570 0.038 0.000 2.466 565 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 565 I C -0.094 176.097 176.117 0.123 0.000 1.026 565 I CA -0.537 60.807 61.300 0.074 0.000 1.078 565 I CB 1.761 39.823 38.000 0.104 0.000 1.249 565 I HN 0.693 nan 8.210 nan 0.000 0.429 566 D N 8.587 129.066 120.400 0.133 0.000 2.493 566 D HA 0.014 4.653 4.640 -0.001 0.000 0.240 566 D C -1.581 174.921 176.300 0.337 0.000 1.142 566 D CA -0.941 53.161 54.000 0.169 0.000 0.872 566 D CB 1.602 42.473 40.800 0.119 0.000 1.173 566 D HN 0.272 nan 8.370 nan 0.000 0.467 567 P HA -0.035 nan 4.420 nan 0.000 0.233 567 P C 0.100 177.649 177.300 0.416 0.000 1.167 567 P CA 0.925 64.229 63.100 0.341 0.000 0.770 567 P CB 0.483 32.298 31.700 0.192 0.000 0.837 568 N N 0.245 119.163 118.700 0.363 0.000 2.607 568 N HA -0.045 4.695 4.740 -0.001 0.000 0.207 568 N C 1.228 176.905 175.510 0.279 0.000 1.040 568 N CA 0.456 53.688 53.050 0.303 0.000 0.947 568 N CB -0.375 38.211 38.487 0.165 0.000 1.293 568 N HN 0.093 nan 8.380 nan 0.000 0.446 569 N N 0.631 119.423 118.700 0.153 0.000 2.280 569 N HA 0.281 5.020 4.740 -0.001 0.000 0.192 569 N C 0.380 175.836 175.510 -0.091 0.000 1.109 569 N CA 0.578 53.648 53.050 0.033 0.000 0.855 569 N CB 0.542 39.043 38.487 0.024 0.000 0.974 569 N HN 0.192 nan 8.380 nan 0.000 0.482 570 A N -0.968 121.810 122.820 -0.070 0.000 2.861 570 A HA -0.296 4.023 4.320 -0.001 0.000 0.261 570 A C 0.176 177.667 177.584 -0.154 0.000 1.351 570 A CA 1.183 53.063 52.037 -0.261 0.000 0.904 570 A CB -2.571 15.851 19.000 -0.964 0.000 1.076 570 A HN 0.561 nan 8.150 nan 0.000 0.729 571 E N -0.441 119.724 120.200 -0.059 0.000 2.398 571 E HA 0.483 4.833 4.350 -0.001 0.000 0.263 571 E C 0.219 176.810 176.600 -0.015 0.000 1.046 571 E CA -0.150 56.225 56.400 -0.042 0.000 0.908 571 E CB 0.272 29.962 29.700 -0.017 0.000 0.963 571 E HN 0.464 nan 8.360 nan 0.000 0.431 572 I N 6.122 126.680 120.570 -0.021 0.000 2.421 572 I HA -0.040 4.130 4.170 -0.001 0.000 0.291 572 I C 0.895 177.022 176.117 0.017 0.000 1.089 572 I CA 0.142 61.441 61.300 -0.001 0.000 1.354 572 I CB 0.368 38.362 38.000 -0.009 0.000 1.413 572 I HN 0.587 nan 8.210 nan 0.000 0.513 573 L N 5.804 127.048 121.223 0.035 0.000 2.202 573 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 573 L C 0.803 177.704 176.870 0.052 0.000 1.083 573 L CA 0.618 55.484 54.840 0.044 0.000 0.790 573 L CB -0.208 41.885 42.059 0.057 0.000 0.942 573 L HN 0.710 nan 8.230 nan 0.000 0.452 574 Q N -0.692 119.147 119.800 0.065 0.000 2.575 574 Q HA 0.539 4.879 4.340 -0.001 0.000 0.290 574 Q C -1.322 174.727 176.000 0.081 0.000 0.963 574 Q CA -0.858 54.991 55.803 0.077 0.000 0.783 574 Q CB 2.232 31.036 28.738 0.110 0.000 1.467 574 Q HN -0.006 nan 8.270 nan 0.000 0.402 575 S N 0.156 115.905 115.700 0.083 0.000 2.541 575 S HA 0.928 5.398 4.470 -0.001 0.000 0.271 575 S C -0.812 173.843 174.600 0.091 0.000 1.133 575 S CA 0.060 58.312 58.200 0.086 0.000 0.876 575 S CB 1.736 64.979 63.200 0.072 0.000 1.105 575 S HN 1.282 nan 8.310 nan 0.000 0.470 576 S N -0.100 115.661 115.700 0.102 0.000 2.727 576 S HA 0.890 5.359 4.470 -0.001 0.000 0.278 576 S C 0.479 175.142 174.600 0.106 0.000 1.186 576 S CA -0.310 57.948 58.200 0.096 0.000 0.836 576 S CB 0.650 63.922 63.200 0.121 0.000 1.186 576 S HN 2.614 nan 8.310 nan 0.000 0.499 577 G N 0.228 109.093 108.800 0.108 0.000 2.130 577 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 577 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 577 G C -0.279 174.658 174.900 0.062 0.000 0.999 577 G CA 0.182 45.401 45.100 0.198 0.000 0.686 577 G HN 0.787 nan 8.290 nan 0.000 0.515 578 K N 0.675 121.061 120.400 -0.024 0.000 2.322 578 K HA 0.362 4.681 4.320 -0.001 0.000 0.283 578 K C 1.038 177.544 176.600 -0.156 0.000 1.042 578 K CA 0.016 56.256 56.287 -0.077 0.000 0.958 578 K CB 0.032 32.502 32.500 -0.049 0.000 0.984 578 K HN 0.187 nan 8.250 nan 0.000 0.473 579 N N 2.625 121.208 118.700 -0.196 0.000 2.747 579 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 579 N C -0.043 175.272 175.510 -0.325 0.000 1.107 579 N CA 0.827 53.740 53.050 -0.229 0.000 0.707 579 N CB -0.968 37.431 38.487 -0.146 0.000 1.054 579 N HN 0.623 nan 8.380 nan 0.000 0.555 580 L N -2.024 118.891 121.223 -0.513 0.000 2.694 580 L HA 0.314 4.653 4.340 -0.001 0.000 0.228 580 L C 0.219 176.543 176.870 -0.912 0.000 1.048 580 L CA 0.450 54.776 54.840 -0.857 0.000 0.887 580 L CB 0.284 41.437 42.059 -1.509 0.000 1.265 580 L HN -0.053 nan 8.230 nan 0.000 0.492 581 F N -2.673 117.083 119.950 -0.325 0.000 2.556 581 F HA 0.324 4.850 4.527 -0.001 0.000 0.327 581 F C 0.274 175.808 175.800 -0.444 0.000 1.059 581 F CA -0.617 57.228 58.000 -0.259 0.000 0.953 581 F CB 1.192 40.073 39.000 -0.198 0.000 1.227 581 F HN -0.219 nan 8.300 nan 0.000 0.478 582 Y N -0.212 120.102 120.300 0.023 0.000 2.678 582 Y HA 0.434 4.983 4.550 -0.001 0.000 0.274 582 Y C 0.324 176.192 175.900 -0.053 0.000 1.114 582 Y CA -0.020 58.063 58.100 -0.029 0.000 1.274 582 Y CB 0.537 38.847 38.460 -0.250 0.000 1.438 582 Y HN 0.190 nan 8.280 nan 0.000 0.493 583 L N 1.923 123.125 121.223 -0.035 0.000 2.480 583 L HA 0.397 4.737 4.340 -0.001 0.000 0.253 583 L C -2.767 174.041 176.870 -0.103 0.000 1.324 583 L CA -1.869 52.914 54.840 -0.094 0.000 0.916 583 L CB 1.374 43.304 42.059 -0.215 0.000 1.160 583 L HN -0.186 nan 8.230 nan 0.000 0.503 584 P HA -0.091 nan 4.420 nan 0.000 0.263 584 P C -0.425 176.756 177.300 -0.198 0.000 1.168 584 P CA 0.822 63.573 63.100 -0.582 0.000 0.759 584 P CB 0.747 31.526 31.700 -1.535 0.000 0.782 585 H N 1.835 120.913 119.070 0.013 0.000 5.287 585 H HA 0.291 4.847 4.556 -0.001 0.000 0.095 585 H C 0.609 176.127 175.328 0.316 0.000 1.316 585 H CA 0.140 56.300 56.048 0.187 0.000 0.335 585 H CB 0.285 30.177 29.762 0.218 0.000 1.679 585 H HN 0.429 nan 8.280 nan 0.000 0.137 586 G N 1.419 110.481 108.800 0.437 0.000 2.491 586 G HA2 0.352 4.312 3.960 -0.001 0.000 0.238 586 G HA3 0.352 4.312 3.960 -0.001 0.000 0.238 586 G C -0.930 174.074 174.900 0.173 0.000 1.277 586 G CA -0.037 45.218 45.100 0.258 0.000 0.851 586 G HN 0.320 nan 8.290 nan 0.000 0.573 587 L N 1.772 123.046 121.223 0.084 0.000 2.438 587 L HA 0.745 5.084 4.340 -0.001 0.000 0.270 587 L C -0.038 176.839 176.870 0.011 0.000 0.972 587 L CA -0.381 54.423 54.840 -0.060 0.000 0.831 587 L CB 2.167 44.139 42.059 -0.145 0.000 1.273 587 L HN 0.807 nan 8.230 nan 0.000 0.405 588 S N 4.330 120.064 115.700 0.057 0.000 2.651 588 S HA 0.826 5.296 4.470 -0.001 0.000 0.279 588 S C -0.891 173.824 174.600 0.192 0.000 1.148 588 S CA -0.831 57.431 58.200 0.103 0.000 0.837 588 S CB 1.526 64.784 63.200 0.098 0.000 1.138 588 S HN 0.565 nan 8.310 nan 0.000 0.478 589 I N 2.079 122.763 120.570 0.190 0.000 2.499 589 I HA 0.352 4.522 4.170 -0.001 0.000 0.288 589 I C -0.818 175.430 176.117 0.218 0.000 1.048 589 I CA -0.750 60.706 61.300 0.261 0.000 1.062 589 I CB 2.018 40.154 38.000 0.226 0.000 1.238 589 I HN 0.877 nan 8.210 nan 0.000 0.426 590 D N 2.531 123.102 120.400 0.286 0.000 2.433 590 D HA 0.016 4.656 4.640 -0.001 0.000 0.255 590 D C 1.024 177.402 176.300 0.129 0.000 1.226 590 D CA -0.380 53.732 54.000 0.187 0.000 1.015 590 D CB 0.608 41.568 40.800 0.267 0.000 1.091 590 D HN 0.470 nan 8.370 nan 0.000 0.527 591 T N -1.727 112.883 114.554 0.093 0.000 3.035 591 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 591 T C 0.755 175.494 174.700 0.064 0.000 1.109 591 T CA 0.931 63.073 62.100 0.070 0.000 1.119 591 T CB -0.404 68.495 68.868 0.053 0.000 0.900 591 T HN 0.299 nan 8.240 nan 0.000 0.503 592 D N -0.009 120.432 120.400 0.070 0.000 2.348 592 D HA 0.180 4.819 4.640 -0.001 0.000 0.211 592 D C 1.562 177.868 176.300 0.011 0.000 0.998 592 D CA 0.898 54.923 54.000 0.042 0.000 0.873 592 D CB 0.218 41.044 40.800 0.043 0.000 0.925 592 D HN 0.575 nan 8.370 nan 0.000 0.524 593 G N 1.129 109.945 108.800 0.027 0.000 2.144 593 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 593 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 593 G C 0.138 174.959 174.900 -0.131 0.000 0.988 593 G CA -0.472 44.613 45.100 -0.025 0.000 0.659 593 G HN 0.158 nan 8.290 nan 0.000 0.522 594 N N 0.238 118.902 118.700 -0.059 0.000 2.530 594 N HA 0.360 5.099 4.740 -0.001 0.000 0.273 594 N C 0.023 175.532 175.510 -0.001 0.000 1.173 594 N CA 0.064 53.016 53.050 -0.164 0.000 0.967 594 N CB 0.447 38.863 38.487 -0.118 0.000 1.109 594 N HN 0.369 nan 8.380 nan 0.000 0.453 595 Y N 0.022 120.229 120.300 -0.156 0.000 2.319 595 Y HA 0.185 4.735 4.550 -0.001 0.000 0.328 595 Y C -0.082 175.665 175.900 -0.254 0.000 1.133 595 Y CA -0.908 57.110 58.100 -0.136 0.000 1.265 595 Y CB 0.894 39.243 38.460 -0.186 0.000 1.218 595 Y HN 0.363 nan 8.280 nan 0.000 0.508 596 W N 2.941 124.279 121.300 0.063 0.000 2.538 596 W HA 0.616 5.276 4.660 -0.000 0.000 0.322 596 W C -1.375 175.093 176.519 -0.085 0.000 1.028 596 W CA -0.580 56.770 57.345 0.008 0.000 1.228 596 W CB 1.554 31.024 29.460 0.016 0.000 1.356 596 W HN 0.093 nan 8.180 nan 0.000 0.452 597 V N 2.853 122.821 119.914 0.090 0.000 2.876 597 V HA 0.712 4.832 4.120 -0.001 0.000 0.312 597 V C -0.213 175.949 176.094 0.113 0.000 1.085 597 V CA -0.760 61.460 62.300 -0.134 0.000 0.945 597 V CB 2.591 34.042 31.823 -0.619 0.000 1.017 597 V HN 0.478 nan 8.190 nan 0.000 0.428 598 T N -0.056 114.592 114.554 0.156 0.000 2.887 598 T HA 0.616 4.966 4.350 -0.001 0.000 0.288 598 T C -1.259 173.610 174.700 0.282 0.000 1.021 598 T CA -0.660 61.566 62.100 0.211 0.000 1.000 598 T CB 1.965 70.891 68.868 0.097 0.000 1.034 598 T HN 0.610 nan 8.240 nan 0.000 0.467 599 D N 1.887 122.448 120.400 0.268 0.000 2.593 599 D HA 0.320 4.959 4.640 -0.001 0.000 0.251 599 D C 0.678 177.014 176.300 0.059 0.000 1.140 599 D CA -0.573 53.553 54.000 0.209 0.000 0.855 599 D CB 2.421 43.438 40.800 0.363 0.000 1.267 599 D HN 0.344 nan 8.370 nan 0.000 0.532 600 V N 3.372 123.260 119.914 -0.043 0.000 2.951 600 V HA -0.055 4.065 4.120 -0.001 0.000 0.255 600 V C 2.050 177.943 176.094 -0.336 0.000 1.088 600 V CA 1.808 63.987 62.300 -0.202 0.000 1.109 600 V CB 0.065 31.713 31.823 -0.292 0.000 0.724 600 V HN 0.674 nan 8.190 nan 0.000 0.471 601 A N -0.416 122.224 122.820 -0.300 0.000 1.878 601 A HA 0.041 4.361 4.320 -0.001 0.000 0.213 601 A C 2.037 179.357 177.584 -0.439 0.000 1.192 601 A CA 0.942 52.694 52.037 -0.476 0.000 0.619 601 A CB -0.345 17.931 19.000 -1.206 0.000 0.837 601 A HN 0.438 nan 8.150 nan 0.000 0.446 602 L N -1.333 119.761 121.223 -0.215 0.000 2.275 602 L HA -0.091 4.249 4.340 -0.001 0.000 0.215 602 L C 0.247 177.193 176.870 0.126 0.000 1.119 602 L CA 0.696 55.538 54.840 0.003 0.000 0.790 602 L CB -0.547 41.653 42.059 0.235 0.000 0.919 602 L HN 0.578 nan 8.230 nan 0.000 0.443 603 H N -0.124 119.051 119.070 0.175 0.000 2.826 603 H HA -0.154 4.401 4.556 -0.001 0.000 0.306 603 H C 0.027 175.545 175.328 0.317 0.000 1.235 603 H CA 0.508 56.686 56.048 0.217 0.000 1.150 603 H CB -1.763 28.126 29.762 0.212 0.000 1.409 603 H HN 0.554 nan 8.280 nan 0.000 0.420 604 Q N -0.623 119.371 119.800 0.323 0.000 2.495 604 Q HA 0.738 5.078 4.340 -0.001 0.000 0.287 604 Q C -0.482 175.608 176.000 0.151 0.000 1.078 604 Q CA -1.012 54.948 55.803 0.262 0.000 0.793 604 Q CB 3.414 32.218 28.738 0.110 0.000 1.459 604 Q HN 0.049 nan 8.270 nan 0.000 0.422 605 V N 1.567 121.483 119.914 0.003 0.000 2.588 605 V HA 0.527 4.646 4.120 -0.001 0.000 0.304 605 V C -1.409 174.642 176.094 -0.073 0.000 1.042 605 V CA -0.578 61.747 62.300 0.042 0.000 0.877 605 V CB 1.236 33.031 31.823 -0.046 0.000 0.996 605 V HN 0.545 nan 8.190 nan 0.000 0.425 606 F N 3.089 123.076 119.950 0.061 0.000 2.495 606 F HA 0.571 5.098 4.527 -0.001 0.000 0.327 606 F C 0.187 175.810 175.800 -0.295 0.000 1.103 606 F CA -0.729 57.250 58.000 -0.035 0.000 0.949 606 F CB 1.880 40.946 39.000 0.110 0.000 1.142 606 F HN 0.279 nan 8.300 nan 0.000 0.457 607 K N 4.755 124.909 120.400 -0.409 0.000 2.213 607 K HA 0.710 5.029 4.320 -0.001 0.000 0.270 607 K C -1.708 174.641 176.600 -0.418 0.000 1.002 607 K CA -0.388 55.351 56.287 -0.914 0.000 0.868 607 K CB 0.745 32.447 32.500 -1.330 0.000 1.093 607 K HN 0.711 nan 8.250 nan 0.000 0.454 608 L N 3.061 124.068 121.223 -0.360 0.000 2.385 608 L HA 0.291 4.631 4.340 -0.001 0.000 0.273 608 L C -0.543 176.146 176.870 -0.302 0.000 0.990 608 L CA -1.167 53.552 54.840 -0.201 0.000 0.821 608 L CB 1.748 43.782 42.059 -0.042 0.000 1.279 608 L HN 0.631 nan 8.230 nan 0.000 0.412 609 D N 4.939 125.188 120.400 -0.253 0.000 2.339 609 D HA 0.145 4.784 4.640 -0.001 0.000 0.256 609 D C -1.440 174.647 176.300 -0.354 0.000 1.214 609 D CA -1.866 51.959 54.000 -0.292 0.000 0.877 609 D CB 1.510 42.206 40.800 -0.173 0.000 1.111 609 D HN 0.251 nan 8.370 nan 0.000 0.478 610 P HA -0.125 nan 4.420 nan 0.000 0.222 610 P C 0.169 177.323 177.300 -0.243 0.000 1.147 610 P CA 0.977 63.700 63.100 -0.629 0.000 0.790 610 P CB 0.200 31.263 31.700 -1.062 0.000 0.780 611 H N -1.179 117.803 119.070 -0.147 0.000 2.503 611 H HA 0.424 4.979 4.556 -0.001 0.000 0.296 611 H C 0.198 175.488 175.328 -0.063 0.000 1.097 611 H CA -0.461 55.539 56.048 -0.079 0.000 1.055 611 H CB -0.020 29.703 29.762 -0.066 0.000 1.580 611 H HN 0.041 nan 8.280 nan 0.000 0.546 612 S N 0.238 115.951 115.700 0.021 0.000 2.568 612 S HA 0.397 4.867 4.470 -0.001 0.000 0.302 612 S C 0.641 175.241 174.600 0.000 0.000 1.082 612 S CA -0.704 57.495 58.200 -0.000 0.000 1.009 612 S CB 1.412 64.592 63.200 -0.034 0.000 1.069 612 S HN 0.306 nan 8.310 nan 0.000 0.500 613 K N 1.706 122.104 120.400 -0.002 0.000 2.455 613 K HA 0.259 4.579 4.320 -0.001 0.000 0.206 613 K C -0.260 176.333 176.600 -0.011 0.000 1.027 613 K CA 0.098 56.383 56.287 -0.004 0.000 1.113 613 K CB 0.477 32.976 32.500 -0.002 0.000 0.850 613 K HN 0.581 nan 8.250 nan 0.000 0.503 614 E N 0.564 120.755 120.200 -0.015 0.000 2.887 614 E HA 0.164 4.514 4.350 -0.001 0.000 0.206 614 E C -0.130 176.459 176.600 -0.019 0.000 0.983 614 E CA -0.468 55.922 56.400 -0.017 0.000 1.141 614 E CB 1.305 30.995 29.700 -0.015 0.000 1.061 614 E HN 0.353 nan 8.360 nan 0.000 0.468 615 G N 2.403 111.190 108.800 -0.022 0.000 2.814 615 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.677 615 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.677 615 G C -2.470 172.423 174.900 -0.011 0.000 1.429 615 G CA -1.297 43.793 45.100 -0.017 0.000 0.868 615 G HN 0.041 nan 8.290 nan 0.000 0.553 616 P HA 0.185 nan 4.420 nan 0.000 0.264 616 P C 1.353 178.632 177.300 -0.035 0.000 1.179 616 P CA -0.081 63.037 63.100 0.031 0.000 0.763 616 P CB 0.252 32.057 31.700 0.175 0.000 0.806 617 L N 1.429 122.595 121.223 -0.095 0.000 2.179 617 L HA 0.086 4.426 4.340 -0.001 0.000 0.208 617 L C 0.886 177.690 176.870 -0.110 0.000 1.096 617 L CA 0.984 55.759 54.840 -0.108 0.000 0.779 617 L CB -0.182 41.790 42.059 -0.145 0.000 0.922 617 L HN 0.310 nan 8.230 nan 0.000 0.443 618 L N -0.472 120.660 121.223 -0.152 0.000 2.505 618 L HA 0.487 4.827 4.340 -0.001 0.000 0.259 618 L C -1.286 175.462 176.870 -0.202 0.000 0.952 618 L CA -0.421 54.328 54.840 -0.153 0.000 0.840 618 L CB 3.096 45.063 42.059 -0.152 0.000 1.358 618 L HN -0.151 nan 8.230 nan 0.000 0.409 619 I N 3.496 123.932 120.570 -0.222 0.000 2.447 619 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 619 I C -1.192 174.766 176.117 -0.265 0.000 1.023 619 I CA -0.609 60.460 61.300 -0.385 0.000 1.083 619 I CB 2.022 39.750 38.000 -0.453 0.000 1.245 619 I HN 0.201 nan 8.210 nan 0.000 0.434 620 L N 5.030 126.115 121.223 -0.230 0.000 2.325 620 L HA 0.904 5.243 4.340 -0.001 0.000 0.278 620 L C 0.544 177.445 176.870 0.051 0.000 1.023 620 L CA -0.044 54.729 54.840 -0.113 0.000 0.811 620 L CB 1.344 43.336 42.059 -0.113 0.000 1.249 620 L HN 0.835 nan 8.230 nan 0.000 0.431 621 G N 2.185 110.912 108.800 -0.121 0.000 2.756 621 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.678 621 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.678 621 G C -0.771 174.050 174.900 -0.131 0.000 1.349 621 G CA -0.899 44.105 45.100 -0.160 0.000 0.847 621 G HN 0.542 nan 8.290 nan 0.000 0.548 622 R N -0.072 120.346 120.500 -0.138 0.000 2.338 622 R HA 0.649 4.989 4.340 -0.001 0.000 0.317 622 R C 0.736 177.069 176.300 0.055 0.000 0.968 622 R CA 0.139 56.184 56.100 -0.092 0.000 0.849 622 R CB 1.629 31.814 30.300 -0.192 0.000 1.128 622 R HN 0.861 nan 8.270 nan 0.000 0.448 623 S N 4.001 119.733 115.700 0.053 0.000 2.629 623 S HA -0.035 4.435 4.470 -0.001 0.000 0.302 623 S C 0.795 175.468 174.600 0.122 0.000 1.244 623 S CA 0.312 58.567 58.200 0.092 0.000 1.098 623 S CB 0.008 63.246 63.200 0.064 0.000 0.858 623 S HN 0.670 nan 8.310 nan 0.000 0.502 624 M N 1.571 121.276 119.600 0.177 0.000 2.871 624 M HA -0.221 4.258 4.480 -0.001 0.000 0.174 624 M C -0.250 176.267 176.300 0.362 0.000 0.655 624 M CA 1.313 56.766 55.300 0.254 0.000 0.654 624 M CB -2.428 30.244 32.600 0.119 0.000 2.369 624 M HN 0.764 nan 8.290 nan 0.000 0.306 625 Q N 1.625 121.594 119.800 0.281 0.000 2.431 625 Q HA 0.404 4.743 4.340 -0.001 0.000 0.249 625 Q C -2.018 174.014 176.000 0.053 0.000 1.025 625 Q CA -1.559 54.347 55.803 0.172 0.000 0.835 625 Q CB 1.461 30.307 28.738 0.181 0.000 1.207 625 Q HN 0.174 nan 8.270 nan 0.000 0.490 626 P HA 0.335 nan 4.420 nan 0.000 0.284 626 P C -0.339 176.865 177.300 -0.161 0.000 1.253 626 P CA 0.041 62.862 63.100 -0.465 0.000 0.800 626 P CB 1.759 33.108 31.700 -0.585 0.000 0.961 627 G N 0.099 108.832 108.800 -0.111 0.000 2.634 627 G HA2 0.443 4.403 3.960 -0.001 0.000 0.309 627 G HA3 0.443 4.403 3.960 -0.001 0.000 0.309 627 G C -0.592 174.262 174.900 -0.077 0.000 1.299 627 G CA -0.427 44.565 45.100 -0.179 0.000 0.798 627 G HN 0.281 nan 8.290 nan 0.000 0.490 628 S N -0.198 115.442 115.700 -0.101 0.000 2.904 628 S HA 0.199 4.669 4.470 -0.001 0.000 0.260 628 S C -0.106 174.466 174.600 -0.046 0.000 1.000 628 S CA 0.199 58.371 58.200 -0.046 0.000 1.274 628 S CB 0.305 63.473 63.200 -0.052 0.000 1.196 628 S HN 0.859 nan 8.310 nan 0.000 0.678 629 D N 1.273 121.636 120.400 -0.062 0.000 2.496 629 D HA 0.204 4.843 4.640 -0.001 0.000 0.283 629 D C 1.019 177.244 176.300 -0.124 0.000 1.214 629 D CA -0.454 53.493 54.000 -0.088 0.000 1.089 629 D CB 0.107 40.858 40.800 -0.081 0.000 1.141 629 D HN -0.053 nan 8.370 nan 0.000 0.580 630 Q N -1.448 118.182 119.800 -0.283 0.000 2.436 630 Q HA 0.071 4.410 4.340 -0.001 0.000 0.209 630 Q C 0.375 176.287 176.000 -0.147 0.000 0.965 630 Q CA 0.614 56.110 55.803 -0.512 0.000 0.910 630 Q CB 0.015 28.156 28.738 -0.995 0.000 0.980 630 Q HN 0.346 nan 8.270 nan 0.000 0.491 631 N N -0.643 117.988 118.700 -0.116 0.000 2.170 631 N HA 0.087 4.826 4.740 -0.001 0.000 0.222 631 N C -0.973 174.268 175.510 -0.449 0.000 1.218 631 N CA 0.158 53.085 53.050 -0.205 0.000 0.889 631 N CB 0.795 39.172 38.487 -0.184 0.000 1.083 631 N HN 0.184 nan 8.380 nan 0.000 0.520 632 H N -1.204 117.684 119.070 -0.303 0.000 2.679 632 H HA 0.491 5.047 4.556 -0.001 0.000 0.367 632 H C -0.710 174.369 175.328 -0.415 0.000 1.162 632 H CA -0.315 55.556 56.048 -0.294 0.000 1.181 632 H CB 1.224 30.898 29.762 -0.147 0.000 1.693 632 H HN -0.140 nan 8.280 nan 0.000 0.538 633 F N -0.598 119.457 119.950 0.176 0.000 2.594 633 F HA 0.494 5.020 4.527 -0.001 0.000 0.335 633 F C -0.180 175.661 175.800 0.069 0.000 1.058 633 F CA -0.910 57.171 58.000 0.136 0.000 0.981 633 F CB 1.519 40.612 39.000 0.155 0.000 1.289 633 F HN 0.365 nan 8.300 nan 0.000 0.490 634 c N 2.232 120.990 118.600 0.263 0.000 2.653 634 c HA 0.370 4.940 4.570 -0.001 0.000 0.291 634 c C -0.758 173.426 174.090 0.156 0.000 1.064 634 c CA -0.559 55.822 56.329 0.085 0.000 1.469 634 c CB -1.385 41.056 42.510 -0.115 0.000 1.861 634 c HN 0.879 nan 8.230 nan 0.000 0.434 635 Q N 3.485 123.510 119.800 0.374 0.000 2.453 635 Q HA -0.152 4.187 4.340 -0.001 0.000 0.350 635 Q C -2.257 173.786 176.000 0.072 0.000 1.447 635 Q CA 0.361 56.241 55.803 0.128 0.000 0.968 635 Q CB -0.672 28.074 28.738 0.012 0.000 1.175 635 Q HN 0.627 nan 8.270 nan 0.000 0.354 636 P HA -0.055 nan 4.420 nan 0.000 0.271 636 P C 0.660 177.860 177.300 -0.168 0.000 1.216 636 P CA 0.371 63.391 63.100 -0.133 0.000 0.776 636 P CB 1.265 32.728 31.700 -0.394 0.000 0.881 637 T N -1.512 112.917 114.554 -0.209 0.000 3.056 637 T HA 0.198 4.547 4.350 -0.001 0.000 0.241 637 T C 0.215 174.921 174.700 0.010 0.000 1.006 637 T CA 0.504 62.431 62.100 -0.289 0.000 1.115 637 T CB 0.046 68.684 68.868 -0.384 0.000 0.939 637 T HN 0.364 nan 8.240 nan 0.000 0.462 638 D N -0.754 119.609 120.400 -0.061 0.000 2.615 638 D HA 0.615 5.255 4.640 -0.001 0.000 0.267 638 D C -1.899 174.384 176.300 -0.027 0.000 1.236 638 D CA -0.517 53.477 54.000 -0.011 0.000 0.839 638 D CB 2.532 43.305 40.800 -0.044 0.000 1.380 638 D HN 0.084 nan 8.370 nan 0.000 0.433 639 V N 0.460 120.381 119.914 0.011 0.000 2.686 639 V HA 0.876 4.995 4.120 -0.001 0.000 0.306 639 V C -0.693 175.390 176.094 -0.019 0.000 1.065 639 V CA -0.748 61.551 62.300 -0.001 0.000 0.894 639 V CB 1.540 33.393 31.823 0.050 0.000 1.004 639 V HN 0.749 nan 8.190 nan 0.000 0.424 640 A N 3.923 126.733 122.820 -0.017 0.000 2.356 640 A HA 0.908 5.227 4.320 -0.001 0.000 0.310 640 A C -1.172 176.387 177.584 -0.042 0.000 1.075 640 A CA -0.583 51.454 52.037 0.000 0.000 0.746 640 A CB 1.899 20.942 19.000 0.072 0.000 1.221 640 A HN 0.747 nan 8.150 nan 0.000 0.443 641 V N 2.321 122.144 119.914 -0.151 0.000 2.378 641 V HA 0.309 4.428 4.120 -0.001 0.000 0.288 641 V C 0.177 176.231 176.094 -0.066 0.000 1.016 641 V CA -0.534 61.619 62.300 -0.245 0.000 0.840 641 V CB 1.320 32.839 31.823 -0.507 0.000 0.994 641 V HN 1.002 nan 8.190 nan 0.000 0.431 642 E N 7.910 128.106 120.200 -0.006 0.000 2.265 642 E HA 0.170 4.520 4.350 -0.001 0.000 0.272 642 E C -1.393 175.203 176.600 -0.006 0.000 1.067 642 E CA -1.461 54.963 56.400 0.041 0.000 0.900 642 E CB 1.297 31.071 29.700 0.122 0.000 1.017 642 E HN 0.432 nan 8.360 nan 0.000 0.431 643 P HA -0.176 nan 4.420 nan 0.000 0.218 643 P C 1.037 178.335 177.300 -0.004 0.000 1.149 643 P CA 1.132 64.230 63.100 -0.002 0.000 0.817 643 P CB 0.200 31.898 31.700 -0.003 0.000 0.785 644 S N -1.535 114.156 115.700 -0.015 0.000 2.395 644 S HA -0.027 4.442 4.470 -0.001 0.000 0.225 644 S C 1.823 176.420 174.600 -0.005 0.000 1.027 644 S CA 1.445 59.639 58.200 -0.010 0.000 0.965 644 S CB -1.424 61.763 63.200 -0.021 0.000 0.812 644 S HN 0.108 nan 8.310 nan 0.000 0.482 645 T N -0.045 114.504 114.554 -0.008 0.000 3.018 645 T HA 0.494 4.844 4.350 -0.001 0.000 0.246 645 T C 1.459 176.142 174.700 -0.029 0.000 1.026 645 T CA 0.533 62.623 62.100 -0.017 0.000 1.081 645 T CB 0.034 68.890 68.868 -0.019 0.000 0.970 645 T HN 0.802 nan 8.240 nan 0.000 0.475 646 G N 1.815 110.591 108.800 -0.040 0.000 2.157 646 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.239 646 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.239 646 G C 0.276 175.099 174.900 -0.129 0.000 0.982 646 G CA -0.123 44.946 45.100 -0.052 0.000 0.650 646 G HN 0.897 nan 8.290 nan 0.000 0.527 647 A N 0.064 122.774 122.820 -0.185 0.000 2.524 647 A HA 0.567 4.887 4.320 -0.001 0.000 0.250 647 A C 0.602 177.833 177.584 -0.587 0.000 1.078 647 A CA 0.586 52.392 52.037 -0.386 0.000 0.761 647 A CB 0.666 19.391 19.000 -0.458 0.000 1.012 647 A HN 1.180 nan 8.150 nan 0.000 0.500 648 V N 4.062 123.635 119.914 -0.567 0.000 2.364 648 V HA 0.316 4.436 4.120 -0.001 0.000 0.272 648 V C -0.571 175.238 176.094 -0.475 0.000 1.036 648 V CA 0.036 62.023 62.300 -0.523 0.000 0.880 648 V CB -0.013 31.576 31.823 -0.389 0.000 0.991 648 V HN 0.650 nan 8.190 nan 0.000 0.460 649 F N 3.814 123.709 119.950 -0.093 0.000 2.415 649 F HA 0.617 5.144 4.527 -0.000 0.000 0.348 649 F C 0.106 175.879 175.800 -0.045 0.000 1.119 649 F CA -0.803 57.178 58.000 -0.032 0.000 1.069 649 F CB 1.831 40.826 39.000 -0.010 0.000 1.124 649 F HN 0.170 nan 8.300 nan 0.000 0.472 650 V N 2.482 122.501 119.914 0.174 0.000 2.409 650 V HA 0.303 4.422 4.120 -0.001 0.000 0.291 650 V C -0.452 175.610 176.094 -0.054 0.000 1.020 650 V CA -1.065 61.273 62.300 0.062 0.000 0.848 650 V CB 1.780 33.680 31.823 0.128 0.000 0.990 650 V HN 0.794 nan 8.190 nan 0.000 0.430 651 S N 2.055 117.672 115.700 -0.139 0.000 2.422 651 S HA 0.344 4.814 4.470 -0.001 0.000 0.283 651 S C -0.441 174.046 174.600 -0.189 0.000 1.163 651 S CA -0.546 57.514 58.200 -0.233 0.000 1.054 651 S CB 0.682 63.718 63.200 -0.272 0.000 0.967 651 S HN 0.760 nan 8.310 nan 0.000 0.499 652 D N 2.550 122.870 120.400 -0.133 0.000 2.477 652 D HA 0.535 5.174 4.640 -0.001 0.000 0.239 652 D C -0.123 176.155 176.300 -0.037 0.000 1.102 652 D CA -0.254 53.737 54.000 -0.015 0.000 0.901 652 D CB 0.257 41.188 40.800 0.218 0.000 1.026 652 D HN 0.875 nan 8.370 nan 0.000 0.515 653 G N 2.704 111.459 108.800 -0.076 0.000 3.163 653 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.266 653 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.266 653 G C -0.495 174.330 174.900 -0.125 0.000 3.692 653 G CA -0.547 44.504 45.100 -0.081 0.000 0.490 653 G HN 0.398 nan 8.290 nan 0.000 0.318 654 Y N 0.351 120.616 120.300 -0.059 0.000 2.509 654 Y HA 0.090 4.640 4.550 -0.001 0.000 0.270 654 Y C 2.464 178.295 175.900 -0.116 0.000 1.103 654 Y CA 1.527 59.617 58.100 -0.017 0.000 1.278 654 Y CB 0.765 39.291 38.460 0.110 0.000 1.087 654 Y HN 0.684 nan 8.280 nan 0.000 0.542 655 c N -2.258 116.275 118.600 -0.112 0.000 3.545 655 c HA 0.403 4.972 4.570 -0.001 0.000 0.368 655 c C 0.502 174.456 174.090 -0.228 0.000 1.400 655 c CA -0.724 55.373 56.329 -0.386 0.000 1.848 655 c CB -0.787 41.007 42.510 -1.194 0.000 2.576 655 c HN 0.107 nan 8.230 nan 0.000 0.683 656 N N 1.526 120.154 118.700 -0.120 0.000 2.478 656 N HA 0.493 5.233 4.740 -0.001 0.000 0.275 656 N C -0.472 175.030 175.510 -0.014 0.000 1.221 656 N CA 0.066 53.086 53.050 -0.050 0.000 0.979 656 N CB 1.047 39.533 38.487 -0.002 0.000 1.202 656 N HN 0.228 nan 8.380 nan 0.000 0.564 657 S N -0.168 115.549 115.700 0.028 0.000 2.359 657 S HA 0.297 4.767 4.470 -0.001 0.000 0.148 657 S C -0.563 174.151 174.600 0.191 0.000 1.610 657 S CA -0.734 57.533 58.200 0.111 0.000 1.274 657 S CB 0.408 63.656 63.200 0.081 0.000 1.380 657 S HN 0.567 nan 8.310 nan 0.000 0.380 658 R N 0.412 120.982 120.500 0.116 0.000 2.734 658 R HA 0.664 5.004 4.340 -0.001 0.000 0.271 658 R C -1.945 174.206 176.300 -0.248 0.000 1.021 658 R CA -0.885 55.227 56.100 0.019 0.000 0.893 658 R CB 0.904 31.202 30.300 -0.004 0.000 1.244 658 R HN 0.258 nan 8.270 nan 0.000 0.464 659 I N 1.646 121.881 120.570 -0.558 0.000 2.465 659 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 659 I C -0.583 175.166 176.117 -0.614 0.000 1.014 659 I CA -1.354 59.473 61.300 -0.788 0.000 1.093 659 I CB 2.318 39.444 38.000 -1.457 0.000 1.267 659 I HN 0.274 nan 8.210 nan 0.000 0.431 660 V N 5.384 125.142 119.914 -0.260 0.000 2.459 660 V HA 0.331 4.451 4.120 -0.001 0.000 0.295 660 V C -0.173 175.745 176.094 -0.294 0.000 1.029 660 V CA -0.648 61.501 62.300 -0.253 0.000 0.874 660 V CB 1.595 33.347 31.823 -0.118 0.000 0.985 660 V HN 0.744 nan 8.190 nan 0.000 0.438 661 Q N 3.130 122.675 119.800 -0.425 0.000 2.257 661 Q HA 0.613 4.952 4.340 -0.001 0.000 0.255 661 Q C -1.766 173.741 176.000 -0.820 0.000 0.920 661 Q CA -0.315 55.215 55.803 -0.456 0.000 0.927 661 Q CB 1.101 29.719 28.738 -0.200 0.000 1.229 661 Q HN 0.643 nan 8.270 nan 0.000 0.433 662 F N 0.600 120.367 119.950 -0.304 0.000 2.561 662 F HA 0.397 4.924 4.527 -0.001 0.000 0.321 662 F C 0.484 176.163 175.800 -0.201 0.000 1.065 662 F CA -0.838 57.049 58.000 -0.188 0.000 0.934 662 F CB 2.172 41.138 39.000 -0.057 0.000 1.215 662 F HN 0.419 nan 8.300 nan 0.000 0.471 663 S N 1.836 117.589 115.700 0.087 0.000 2.600 663 S HA 0.142 4.612 4.470 -0.001 0.000 0.265 663 S C -1.685 172.951 174.600 0.060 0.000 1.325 663 S CA -0.825 57.392 58.200 0.029 0.000 1.002 663 S CB 0.941 64.167 63.200 0.044 0.000 0.921 663 S HN 0.376 nan 8.310 nan 0.000 0.554 664 P HA -0.033 nan 4.420 nan 0.000 0.226 664 P C 0.644 178.012 177.300 0.112 0.000 1.146 664 P CA 0.713 63.860 63.100 0.079 0.000 0.773 664 P CB -0.021 31.711 31.700 0.053 0.000 0.772 665 S N -2.735 113.018 115.700 0.087 0.000 2.572 665 S HA 0.437 4.907 4.470 -0.001 0.000 0.228 665 S C 1.499 176.147 174.600 0.079 0.000 0.963 665 S CA 0.155 58.399 58.200 0.074 0.000 0.939 665 S CB -0.644 62.587 63.200 0.053 0.000 0.804 665 S HN 0.257 nan 8.310 nan 0.000 0.480 666 G N 1.373 110.240 108.800 0.111 0.000 2.157 666 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 666 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 666 G C -0.162 174.851 174.900 0.187 0.000 0.979 666 G CA -0.162 44.989 45.100 0.084 0.000 0.650 666 G HN 0.552 nan 8.290 nan 0.000 0.529 667 K N 0.003 120.537 120.400 0.223 0.000 2.234 667 K HA 0.456 4.776 4.320 -0.001 0.000 0.282 667 K C 0.035 176.847 176.600 0.354 0.000 1.039 667 K CA -0.899 55.544 56.287 0.260 0.000 0.928 667 K CB 1.131 33.720 32.500 0.149 0.000 1.039 667 K HN 0.154 nan 8.250 nan 0.000 0.470 668 F N 3.845 123.934 119.950 0.232 0.000 2.571 668 F HA -0.104 4.423 4.527 -0.001 0.000 0.390 668 F C 0.812 176.577 175.800 -0.059 0.000 1.043 668 F CA 0.118 58.116 58.000 -0.004 0.000 1.164 668 F CB 0.368 39.357 39.000 -0.018 0.000 1.049 668 F HN 0.273 nan 8.300 nan 0.000 0.552 669 V N 3.790 123.375 119.914 -0.549 0.000 2.484 669 V HA 0.111 4.230 4.120 -0.001 0.000 0.236 669 V C 0.767 176.593 176.094 -0.447 0.000 1.062 669 V CA 1.367 63.465 62.300 -0.336 0.000 1.081 669 V CB 0.183 31.854 31.823 -0.253 0.000 0.751 669 V HN 0.842 nan 8.190 nan 0.000 0.484 670 T N -1.457 112.655 114.554 -0.736 0.000 2.711 670 T HA 0.463 4.813 4.350 -0.001 0.000 0.302 670 T C -2.099 172.347 174.700 -0.423 0.000 1.373 670 T CA -0.452 61.396 62.100 -0.420 0.000 1.000 670 T CB 1.934 70.750 68.868 -0.088 0.000 1.483 670 T HN 0.384 nan 8.240 nan 0.000 0.499 671 Q N 0.424 120.247 119.800 0.039 0.000 2.482 671 Q HA 0.572 4.911 4.340 -0.001 0.000 0.286 671 Q C -2.162 174.065 176.000 0.378 0.000 1.007 671 Q CA -0.809 55.095 55.803 0.169 0.000 0.801 671 Q CB 2.202 31.050 28.738 0.183 0.000 1.455 671 Q HN 0.864 nan 8.270 nan 0.000 0.398 672 W N 0.810 122.096 121.300 -0.023 0.000 3.137 672 W HA 0.792 5.452 4.660 -0.001 0.000 0.324 672 W C -0.629 175.889 176.519 -0.001 0.000 1.253 672 W CA -0.312 57.004 57.345 -0.047 0.000 1.183 672 W CB 0.663 30.047 29.460 -0.127 0.000 1.424 672 W HN 0.976 nan 8.180 nan 0.000 0.566 673 G N 1.408 110.205 108.800 -0.006 0.000 2.587 673 G HA2 0.322 4.282 3.960 -0.001 0.000 0.686 673 G HA3 0.322 4.282 3.960 -0.001 0.000 0.686 673 G C -1.039 173.772 174.900 -0.147 0.000 1.236 673 G CA -0.322 44.620 45.100 -0.262 0.000 0.820 673 G HN 1.453 nan 8.290 nan 0.000 0.645 674 E N -0.718 119.345 120.200 -0.228 0.000 2.454 674 E HA 0.565 4.914 4.350 -0.001 0.000 0.279 674 E C -0.608 175.929 176.600 -0.105 0.000 1.029 674 E CA -1.088 55.247 56.400 -0.107 0.000 0.831 674 E CB 1.285 30.937 29.700 -0.081 0.000 1.405 674 E HN 0.575 nan 8.360 nan 0.000 0.463 675 E N 1.038 121.209 120.200 -0.048 0.000 2.413 675 E HA 0.114 4.463 4.350 -0.001 0.000 0.263 675 E C -0.349 176.222 176.600 -0.047 0.000 1.015 675 E CA 0.044 56.428 56.400 -0.027 0.000 0.916 675 E CB 0.634 30.329 29.700 -0.009 0.000 0.947 675 E HN 0.488 nan 8.360 nan 0.000 0.440 676 S N 2.039 117.719 115.700 -0.033 0.000 2.481 676 S HA 0.078 4.548 4.470 -0.001 0.000 0.282 676 S C 0.290 174.871 174.600 -0.032 0.000 1.243 676 S CA -0.730 57.445 58.200 -0.042 0.000 1.078 676 S CB 1.303 64.490 63.200 -0.021 0.000 0.916 676 S HN 0.394 nan 8.310 nan 0.000 0.495 677 S N 2.988 118.662 115.700 -0.043 0.000 2.626 677 S HA 0.564 5.034 4.470 -0.001 0.000 0.257 677 S C 1.135 175.721 174.600 -0.024 0.000 1.288 677 S CA -0.076 58.104 58.200 -0.033 0.000 0.980 677 S CB -0.211 62.964 63.200 -0.042 0.000 0.975 677 S HN 1.167 nan 8.310 nan 0.000 0.577 678 G N 0.782 109.571 108.800 -0.018 0.000 2.647 678 G HA2 0.348 4.308 3.960 -0.001 0.000 0.234 678 G HA3 0.348 4.308 3.960 -0.001 0.000 0.234 678 G C 0.544 175.434 174.900 -0.016 0.000 1.252 678 G CA 0.470 45.562 45.100 -0.013 0.000 0.846 678 G HN 1.160 nan 8.290 nan 0.000 0.589 679 S N -0.898 114.796 115.700 -0.011 0.000 4.054 679 S HA -0.275 4.195 4.470 -0.001 0.000 0.618 679 S C 1.414 176.005 174.600 -0.016 0.000 2.026 679 S CA 1.868 60.061 58.200 -0.012 0.000 4.205 679 S CB -1.692 61.498 63.200 -0.015 0.000 0.233 679 S HN 2.312 nan 8.310 nan 0.000 0.612 680 S N 4.300 119.986 115.700 -0.023 0.000 2.593 680 S HA 0.579 5.048 4.470 -0.001 0.000 0.269 680 S C -2.747 171.830 174.600 -0.038 0.000 1.334 680 S CA -0.681 57.502 58.200 -0.029 0.000 1.015 680 S CB 0.883 64.062 63.200 -0.034 0.000 0.912 680 S HN 0.633 nan 8.310 nan 0.000 0.541 681 P HA 0.454 nan 4.420 nan 0.000 0.297 681 P C -0.887 176.363 177.300 -0.083 0.000 1.331 681 P CA -0.656 62.413 63.100 -0.052 0.000 0.803 681 P CB 0.675 32.356 31.700 -0.033 0.000 0.929 682 R N 4.009 124.442 120.500 -0.111 0.000 2.500 682 R HA 0.441 4.780 4.340 -0.001 0.000 0.277 682 R C -1.989 174.162 176.300 -0.249 0.000 1.026 682 R CA -2.059 53.941 56.100 -0.167 0.000 1.058 682 R CB -0.002 30.209 30.300 -0.148 0.000 1.078 682 R HN 0.389 nan 8.270 nan 0.000 0.509 683 P HA -0.085 nan 4.420 nan 0.000 0.262 683 P C 0.384 177.420 177.300 -0.440 0.000 1.182 683 P CA 0.871 63.512 63.100 -0.765 0.000 0.761 683 P CB 0.534 31.241 31.700 -1.654 0.000 0.795 684 G N 2.037 110.736 108.800 -0.169 0.000 2.175 684 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.244 684 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.244 684 G C -0.109 174.520 174.900 -0.451 0.000 0.982 684 G CA -0.306 44.787 45.100 -0.011 0.000 0.641 684 G HN 0.616 nan 8.290 nan 0.000 0.527 685 Q N -0.265 119.280 119.800 -0.424 0.000 2.333 685 Q HA 0.659 4.999 4.340 -0.001 0.000 0.265 685 Q C -0.609 175.172 176.000 -0.365 0.000 0.989 685 Q CA -0.555 54.990 55.803 -0.431 0.000 0.842 685 Q CB 1.219 29.833 28.738 -0.207 0.000 1.262 685 Q HN 0.346 nan 8.270 nan 0.000 0.451 686 F N -0.208 119.740 119.950 -0.003 0.000 2.458 686 F HA 0.321 4.848 4.527 -0.001 0.000 0.330 686 F C 1.296 177.068 175.800 -0.046 0.000 1.082 686 F CA -0.638 57.347 58.000 -0.025 0.000 0.995 686 F CB 1.731 40.694 39.000 -0.061 0.000 1.170 686 F HN 0.497 nan 8.300 nan 0.000 0.478 687 S N 0.669 116.452 115.700 0.137 0.000 2.506 687 S HA 0.241 4.710 4.470 -0.001 0.000 0.230 687 S C -0.011 174.588 174.600 -0.003 0.000 1.066 687 S CA 0.258 58.485 58.200 0.045 0.000 0.940 687 S CB 0.314 63.523 63.200 0.015 0.000 0.818 687 S HN 0.328 nan 8.310 nan 0.000 0.518 688 V N 4.008 123.889 119.914 -0.055 0.000 2.722 688 V HA 0.353 4.473 4.120 -0.001 0.000 0.260 688 V C -2.881 173.079 176.094 -0.223 0.000 0.941 688 V CA -1.499 60.686 62.300 -0.192 0.000 0.888 688 V CB 1.734 33.355 31.823 -0.335 0.000 1.059 688 V HN 0.234 nan 8.190 nan 0.000 0.486 689 P HA 0.144 nan 4.420 nan 0.000 0.269 689 P C 0.081 177.215 177.300 -0.276 0.000 1.252 689 P CA 0.476 63.359 63.100 -0.363 0.000 0.780 689 P CB 0.584 31.902 31.700 -0.636 0.000 0.829 690 H N 1.369 120.241 119.070 -0.330 0.000 3.058 690 H HA 0.232 4.787 4.556 -0.001 0.000 0.258 690 H C -0.508 174.735 175.328 -0.142 0.000 1.015 690 H CA 0.103 55.979 56.048 -0.286 0.000 1.210 690 H CB 1.147 30.672 29.762 -0.395 0.000 1.481 690 H HN 0.366 nan 8.280 nan 0.000 0.492 691 S N 0.482 116.099 115.700 -0.138 0.000 2.543 691 S HA 0.487 4.956 4.470 -0.001 0.000 0.273 691 S C -1.704 172.852 174.600 -0.074 0.000 1.152 691 S CA -0.712 57.429 58.200 -0.099 0.000 0.910 691 S CB 1.115 64.296 63.200 -0.032 0.000 1.105 691 S HN 0.222 nan 8.310 nan 0.000 0.465 692 L N 3.096 124.291 121.223 -0.046 0.000 2.365 692 L HA 0.914 5.254 4.340 -0.001 0.000 0.273 692 L C -0.262 176.621 176.870 0.022 0.000 1.000 692 L CA -0.859 53.966 54.840 -0.026 0.000 0.819 692 L CB 1.989 44.024 42.059 -0.040 0.000 1.284 692 L HN 0.780 nan 8.230 nan 0.000 0.418 693 A N 4.039 126.882 122.820 0.039 0.000 2.353 693 A HA 0.693 5.013 4.320 -0.001 0.000 0.299 693 A C -0.881 176.717 177.584 0.024 0.000 1.089 693 A CA -0.434 51.647 52.037 0.073 0.000 0.736 693 A CB 1.026 20.112 19.000 0.143 0.000 1.195 693 A HN 0.639 nan 8.150 nan 0.000 0.447 694 L N 1.949 123.178 121.223 0.010 0.000 2.417 694 L HA 0.396 4.735 4.340 -0.001 0.000 0.268 694 L C -0.333 176.445 176.870 -0.152 0.000 1.158 694 L CA -0.362 54.444 54.840 -0.056 0.000 0.819 694 L CB 1.534 43.581 42.059 -0.019 0.000 1.112 694 L HN 0.450 nan 8.230 nan 0.000 0.458 695 V N 4.544 124.284 119.914 -0.290 0.000 2.250 695 V HA 0.171 4.290 4.120 -0.001 0.000 0.268 695 V C -1.670 174.232 176.094 -0.319 0.000 1.043 695 V CA -1.090 60.859 62.300 -0.584 0.000 0.814 695 V CB 0.841 32.195 31.823 -0.783 0.000 1.072 695 V HN 0.655 nan 8.190 nan 0.000 0.451 696 P HA -0.144 nan 4.420 nan 0.000 0.215 696 P C 0.901 177.962 177.300 -0.399 0.000 1.157 696 P CA 1.702 64.611 63.100 -0.318 0.000 0.874 696 P CB 0.150 31.601 31.700 -0.414 0.000 0.790 697 H N -2.749 116.292 119.070 -0.048 0.000 2.586 697 H HA 0.273 4.829 4.556 -0.001 0.000 0.273 697 H C 1.201 176.502 175.328 -0.046 0.000 0.997 697 H CA 0.129 56.159 56.048 -0.031 0.000 1.177 697 H CB -0.280 29.477 29.762 -0.008 0.000 1.471 697 H HN 0.045 nan 8.280 nan 0.000 0.538 698 L N 0.123 121.334 121.223 -0.020 0.000 2.808 698 L HA 0.119 4.459 4.340 -0.001 0.000 0.246 698 L C -0.135 176.701 176.870 -0.056 0.000 1.153 698 L CA -0.096 54.727 54.840 -0.029 0.000 0.956 698 L CB 0.476 42.516 42.059 -0.032 0.000 1.270 698 L HN 0.080 nan 8.230 nan 0.000 0.528 699 D N 1.642 121.994 120.400 -0.079 0.000 2.704 699 D HA -0.218 4.422 4.640 -0.001 0.000 0.232 699 D C 0.194 176.438 176.300 -0.092 0.000 1.183 699 D CA 1.048 54.999 54.000 -0.081 0.000 0.647 699 D CB -0.624 40.144 40.800 -0.054 0.000 1.013 699 D HN 0.443 nan 8.370 nan 0.000 0.415 700 Q N -0.552 119.178 119.800 -0.116 0.000 2.416 700 Q HA 0.719 5.059 4.340 -0.001 0.000 0.279 700 Q C -0.533 175.397 176.000 -0.117 0.000 1.101 700 Q CA -0.969 54.773 55.803 -0.101 0.000 0.830 700 Q CB 2.795 31.493 28.738 -0.067 0.000 1.402 700 Q HN 0.173 nan 8.270 nan 0.000 0.445 701 L N 1.311 122.494 121.223 -0.066 0.000 2.439 701 L HA 0.513 4.853 4.340 -0.001 0.000 0.270 701 L C -1.666 175.252 176.870 0.081 0.000 0.972 701 L CA -0.377 54.431 54.840 -0.054 0.000 0.836 701 L CB 1.485 43.432 42.059 -0.188 0.000 1.255 701 L HN 0.806 nan 8.230 nan 0.000 0.404 702 C N 4.248 123.581 119.300 0.055 0.000 2.376 702 C HA 0.770 5.229 4.460 -0.001 0.000 0.335 702 C C 0.183 175.217 174.990 0.074 0.000 1.229 702 C CA -0.613 58.458 59.018 0.088 0.000 1.867 702 C CB 1.540 29.334 27.740 0.091 0.000 2.319 702 C HN 0.544 nan 8.230 nan 0.000 0.515 703 V N 2.398 122.367 119.914 0.091 0.000 2.531 703 V HA 0.660 4.780 4.120 -0.001 0.000 0.301 703 V C 0.231 176.319 176.094 -0.011 0.000 1.034 703 V CA -0.513 61.785 62.300 -0.002 0.000 0.865 703 V CB 1.417 33.202 31.823 -0.062 0.000 0.995 703 V HN 1.033 nan 8.190 nan 0.000 0.424 704 A N 2.552 125.337 122.820 -0.057 0.000 2.350 704 A HA 0.433 4.753 4.320 -0.001 0.000 0.293 704 A C 0.058 177.584 177.584 -0.097 0.000 1.231 704 A CA -0.103 51.891 52.037 -0.072 0.000 0.883 704 A CB -0.021 18.941 19.000 -0.063 0.000 1.133 704 A HN 0.822 nan 8.150 nan 0.000 0.533 705 D N 3.032 123.396 120.400 -0.060 0.000 2.468 705 D HA 0.095 4.734 4.640 -0.001 0.000 0.218 705 D C 1.444 177.677 176.300 -0.112 0.000 1.155 705 D CA -0.372 53.604 54.000 -0.039 0.000 0.924 705 D CB 0.436 41.296 40.800 0.100 0.000 1.029 705 D HN 0.674 nan 8.370 nan 0.000 0.515 706 R N 2.565 122.932 120.500 -0.222 0.000 2.096 706 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 706 R C 1.084 177.246 176.300 -0.229 0.000 1.127 706 R CA 1.174 57.066 56.100 -0.347 0.000 0.968 706 R CB 0.022 29.870 30.300 -0.753 0.000 0.861 706 R HN 0.091 nan 8.270 nan 0.000 0.440 707 E N 0.494 120.598 120.200 -0.161 0.000 2.216 707 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 707 E C 0.928 177.507 176.600 -0.036 0.000 0.988 707 E CA 1.104 57.458 56.400 -0.077 0.000 0.834 707 E CB 0.016 29.691 29.700 -0.043 0.000 0.772 707 E HN 0.571 nan 8.360 nan 0.000 0.479 708 N N -0.920 117.763 118.700 -0.029 0.000 2.422 708 N HA 0.071 4.810 4.740 -0.001 0.000 0.181 708 N C 0.369 175.882 175.510 0.005 0.000 1.080 708 N CA 0.397 53.444 53.050 -0.003 0.000 0.893 708 N CB 0.558 39.055 38.487 0.017 0.000 0.973 708 N HN 0.164 nan 8.380 nan 0.000 0.456 709 G N 1.956 110.747 108.800 -0.015 0.000 2.314 709 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.292 709 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.292 709 G C -0.196 174.754 174.900 0.084 0.000 1.059 709 G CA 0.710 45.818 45.100 0.013 0.000 0.982 709 G HN 0.562 nan 8.290 nan 0.000 0.505 710 R N -1.600 118.907 120.500 0.012 0.000 2.734 710 R HA 0.799 5.138 4.340 -0.001 0.000 0.271 710 R C -1.199 175.105 176.300 0.006 0.000 1.021 710 R CA -1.346 54.793 56.100 0.065 0.000 0.893 710 R CB 1.117 31.462 30.300 0.075 0.000 1.244 710 R HN 0.198 nan 8.270 nan 0.000 0.464 711 I N 1.317 121.910 120.570 0.039 0.000 2.433 711 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 711 I C -0.487 175.662 176.117 0.055 0.000 1.001 711 I CA -0.702 60.614 61.300 0.027 0.000 1.119 711 I CB 2.168 40.173 38.000 0.008 0.000 1.289 711 I HN 0.467 nan 8.210 nan 0.000 0.438 712 Q N 4.825 124.687 119.800 0.103 0.000 2.333 712 Q HA 0.558 4.898 4.340 -0.001 0.000 0.267 712 Q C -1.484 174.451 176.000 -0.107 0.000 1.012 712 Q CA -0.710 55.127 55.803 0.056 0.000 0.824 712 Q CB 2.451 31.384 28.738 0.326 0.000 1.290 712 Q HN 0.631 nan 8.270 nan 0.000 0.449 713 C N 2.809 121.856 119.300 -0.422 0.000 2.382 713 C HA 0.697 5.156 4.460 -0.001 0.000 0.327 713 C C -0.675 173.916 174.990 -0.665 0.000 1.250 713 C CA -0.781 58.017 59.018 -0.367 0.000 1.707 713 C CB -0.413 27.149 27.740 -0.297 0.000 2.272 713 C HN 0.681 nan 8.230 nan 0.000 0.506 714 F N 1.277 121.200 119.950 -0.046 0.000 2.563 714 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 714 F C 0.392 176.096 175.800 -0.160 0.000 1.076 714 F CA -0.968 56.988 58.000 -0.075 0.000 0.921 714 F CB 1.050 40.071 39.000 0.035 0.000 1.209 714 F HN 0.278 nan 8.300 nan 0.000 0.462 715 K N 0.893 121.288 120.400 -0.008 0.000 2.368 715 K HA 0.107 4.427 4.320 -0.001 0.000 0.282 715 K C 0.889 177.398 176.600 -0.153 0.000 1.035 715 K CA 0.294 56.531 56.287 -0.084 0.000 0.973 715 K CB 1.452 33.901 32.500 -0.085 0.000 0.957 715 K HN 0.777 nan 8.250 nan 0.000 0.474 716 T N 2.121 116.587 114.554 -0.146 0.000 2.951 716 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 716 T C 0.845 175.471 174.700 -0.123 0.000 1.073 716 T CA 1.677 63.667 62.100 -0.184 0.000 1.134 716 T CB 0.159 68.956 68.868 -0.118 0.000 0.884 716 T HN 0.644 nan 8.240 nan 0.000 0.479 717 D N -0.188 120.152 120.400 -0.100 0.000 2.201 717 D HA -0.003 4.637 4.640 -0.001 0.000 0.209 717 D C 1.882 178.109 176.300 -0.121 0.000 0.961 717 D CA 1.038 54.993 54.000 -0.076 0.000 0.861 717 D CB -0.923 39.848 40.800 -0.048 0.000 0.997 717 D HN 0.327 nan 8.370 nan 0.000 0.486 718 T N -1.112 113.359 114.554 -0.139 0.000 3.051 718 T HA 0.135 4.485 4.350 -0.001 0.000 0.255 718 T C 0.449 175.016 174.700 -0.223 0.000 1.085 718 T CA 0.236 62.253 62.100 -0.138 0.000 1.109 718 T CB 0.140 68.954 68.868 -0.090 0.000 0.921 718 T HN -0.000 nan 8.240 nan 0.000 0.488 719 K N 0.579 120.768 120.400 -0.352 0.000 3.500 719 K HA -0.134 4.186 4.320 -0.001 0.000 0.313 719 K C -0.293 176.159 176.600 -0.247 0.000 1.338 719 K CA 0.564 56.480 56.287 -0.618 0.000 0.963 719 K CB -1.848 30.146 32.500 -0.844 0.000 1.267 719 K HN 0.552 nan 8.250 nan 0.000 0.448 720 E N 0.136 120.292 120.200 -0.074 0.000 2.384 720 E HA 0.057 4.406 4.350 -0.001 0.000 0.266 720 E C -0.109 176.601 176.600 0.184 0.000 1.012 720 E CA -0.417 56.021 56.400 0.063 0.000 0.901 720 E CB 0.278 29.982 29.700 0.007 0.000 0.967 720 E HN 0.150 nan 8.360 nan 0.000 0.435 721 F N 4.424 124.441 119.950 0.111 0.000 2.538 721 F HA -0.044 4.482 4.527 -0.001 0.000 0.382 721 F C 0.640 176.348 175.800 -0.153 0.000 1.069 721 F CA 0.044 57.993 58.000 -0.085 0.000 1.138 721 F CB 0.345 39.310 39.000 -0.059 0.000 1.068 721 F HN 0.229 nan 8.300 nan 0.000 0.556 722 V N 5.857 125.293 119.914 -0.798 0.000 2.379 722 V HA 0.078 4.198 4.120 -0.001 0.000 0.243 722 V C 0.893 176.406 176.094 -0.968 0.000 1.035 722 V CA 1.175 63.083 62.300 -0.654 0.000 1.035 722 V CB -0.406 31.166 31.823 -0.418 0.000 0.673 722 V HN 0.781 nan 8.190 nan 0.000 0.457 723 R N 0.014 119.627 120.500 -1.478 0.000 2.687 723 R HA 0.300 4.639 4.340 -0.001 0.000 0.265 723 R C -1.831 174.060 176.300 -0.681 0.000 1.048 723 R CA -0.490 55.055 56.100 -0.926 0.000 0.884 723 R CB 1.944 31.935 30.300 -0.515 0.000 1.258 723 R HN 0.305 nan 8.270 nan 0.000 0.469 724 E N 4.043 124.142 120.200 -0.169 0.000 2.210 724 E HA 0.404 4.754 4.350 -0.001 0.000 0.266 724 E C -1.087 175.471 176.600 -0.070 0.000 0.883 724 E CA -0.693 55.723 56.400 0.028 0.000 0.761 724 E CB 1.435 31.268 29.700 0.221 0.000 1.156 724 E HN 0.459 nan 8.360 nan 0.000 0.412 725 I N 4.437 124.971 120.570 -0.060 0.000 2.355 725 I HA 0.380 4.550 4.170 -0.001 0.000 0.288 725 I C -0.173 175.908 176.117 -0.060 0.000 0.999 725 I CA -0.538 60.702 61.300 -0.100 0.000 1.163 725 I CB 1.348 39.343 38.000 -0.009 0.000 1.316 725 I HN 0.197 nan 8.210 nan 0.000 0.454 726 K N 6.026 126.229 120.400 -0.330 0.000 2.535 726 K HA 0.486 4.806 4.320 -0.001 0.000 0.250 726 K C -1.618 174.516 176.600 -0.776 0.000 0.948 726 K CA -0.676 55.437 56.287 -0.289 0.000 0.796 726 K CB 1.535 33.955 32.500 -0.134 0.000 1.216 726 K HN 0.607 nan 8.250 nan 0.000 0.432 727 H N 1.389 120.032 119.070 -0.711 0.000 2.768 727 H HA 0.271 4.826 4.556 -0.001 0.000 0.371 727 H C 0.480 175.507 175.328 -0.501 0.000 1.151 727 H CA -0.202 55.403 56.048 -0.739 0.000 1.165 727 H CB 2.343 31.450 29.762 -1.090 0.000 1.722 727 H HN 0.757 nan 8.280 nan 0.000 0.543 728 A N 1.995 124.733 122.820 -0.136 0.000 2.024 728 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 728 A C 2.018 179.588 177.584 -0.024 0.000 1.164 728 A CA 1.915 53.916 52.037 -0.062 0.000 0.643 728 A CB -0.336 18.646 19.000 -0.028 0.000 0.806 728 A HN 0.583 nan 8.150 nan 0.000 0.451 729 S N -0.904 114.765 115.700 -0.051 0.000 2.428 729 S HA -0.018 4.452 4.470 -0.001 0.000 0.230 729 S C 1.521 176.273 174.600 0.253 0.000 1.014 729 S CA 0.806 59.077 58.200 0.118 0.000 0.957 729 S CB -0.540 62.790 63.200 0.217 0.000 0.784 729 S HN 0.679 nan 8.310 nan 0.000 0.499 730 F N 1.873 121.786 119.950 -0.061 0.000 2.134 730 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 730 F C 2.156 177.941 175.800 -0.024 0.000 1.097 730 F CA 0.258 58.144 58.000 -0.190 0.000 1.264 730 F CB -0.603 38.258 39.000 -0.231 0.000 1.001 730 F HN 0.444 nan 8.300 nan 0.000 0.479 731 G N 0.572 109.477 108.800 0.175 0.000 2.528 731 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.262 731 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.262 731 G C 0.629 175.556 174.900 0.046 0.000 1.200 731 G CA 0.324 45.469 45.100 0.074 0.000 0.951 731 G HN 0.276 nan 8.290 nan 0.000 0.566 732 R N 0.940 121.421 120.500 -0.032 0.000 2.148 732 R HA 0.074 4.413 4.340 -0.001 0.000 0.223 732 R C 0.531 176.822 176.300 -0.014 0.000 1.088 732 R CA 1.354 57.416 56.100 -0.063 0.000 0.985 732 R CB -0.175 30.005 30.300 -0.201 0.000 0.880 732 R HN 0.511 nan 8.270 nan 0.000 0.451 733 N N -0.050 118.665 118.700 0.026 0.000 2.265 733 N HA 0.302 5.041 4.740 -0.001 0.000 0.300 733 N C -1.364 174.122 175.510 -0.039 0.000 1.148 733 N CA -0.564 52.501 53.050 0.024 0.000 0.772 733 N CB 2.945 41.554 38.487 0.204 0.000 1.434 733 N HN -0.253 nan 8.380 nan 0.000 0.481 734 V N 2.141 121.968 119.914 -0.145 0.000 2.376 734 V HA 0.313 4.433 4.120 -0.001 0.000 0.287 734 V C 0.123 176.146 176.094 -0.120 0.000 1.015 734 V CA -0.448 61.713 62.300 -0.232 0.000 0.834 734 V CB 0.926 32.497 31.823 -0.419 0.000 1.001 734 V HN 0.600 nan 8.190 nan 0.000 0.428 735 F N 2.705 122.540 119.950 -0.191 0.000 2.262 735 F HA 0.546 5.072 4.527 -0.001 0.000 0.292 735 F C 1.250 177.072 175.800 0.036 0.000 1.081 735 F CA 1.032 58.953 58.000 -0.131 0.000 1.355 735 F CB 0.298 39.219 39.000 -0.132 0.000 1.069 735 F HN 0.581 nan 8.300 nan 0.000 0.506 736 A N -0.359 122.541 122.820 0.133 0.000 2.594 736 A HA 0.718 5.037 4.320 -0.001 0.000 0.295 736 A C -1.258 176.360 177.584 0.058 0.000 1.071 736 A CA -0.593 51.492 52.037 0.079 0.000 0.685 736 A CB 1.234 20.278 19.000 0.074 0.000 1.285 736 A HN 0.168 nan 8.150 nan 0.000 0.405 737 I N -1.873 118.743 120.570 0.075 0.000 2.969 737 I HA 0.901 5.071 4.170 -0.001 0.000 0.307 737 I C -0.520 175.700 176.117 0.173 0.000 1.149 737 I CA -0.764 60.612 61.300 0.127 0.000 1.008 737 I CB 2.247 40.309 38.000 0.103 0.000 1.232 737 I HN 0.555 nan 8.210 nan 0.000 0.435 738 S N 2.285 118.143 115.700 0.264 0.000 2.536 738 S HA 0.579 5.048 4.470 -0.001 0.000 0.271 738 S C -1.822 173.022 174.600 0.408 0.000 1.134 738 S CA -0.441 57.928 58.200 0.282 0.000 0.897 738 S CB 1.503 64.833 63.200 0.218 0.000 1.094 738 S HN 0.660 nan 8.310 nan 0.000 0.473 739 Y N 5.640 126.065 120.300 0.208 0.000 2.377 739 Y HA 0.774 5.323 4.550 -0.001 0.000 0.339 739 Y C -0.618 175.383 175.900 0.167 0.000 1.011 739 Y CA -0.842 57.364 58.100 0.176 0.000 1.093 739 Y CB 0.898 39.379 38.460 0.035 0.000 1.201 739 Y HN 0.745 nan 8.280 nan 0.000 0.455 740 I N 3.268 123.492 120.570 -0.577 0.000 2.865 740 I HA 0.669 4.838 4.170 -0.001 0.000 0.302 740 I C -2.973 172.479 176.117 -1.109 0.000 1.140 740 I CA -3.126 57.785 61.300 -0.650 0.000 1.021 740 I CB 2.260 40.221 38.000 -0.065 0.000 1.233 740 I HN 0.375 nan 8.210 nan 0.000 0.427 741 P HA 0.100 nan 4.420 nan 0.000 0.261 741 P C 0.864 177.928 177.300 -0.392 0.000 1.173 741 P CA 1.558 64.371 63.100 -0.478 0.000 0.760 741 P CB 0.548 32.146 31.700 -0.170 0.000 0.783 742 G N 1.772 110.343 108.800 -0.381 0.000 2.299 742 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.237 742 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.237 742 G C -0.137 174.261 174.900 -0.836 0.000 1.027 742 G CA -0.399 44.316 45.100 -0.643 0.000 0.619 742 G HN 0.460 nan 8.290 nan 0.000 0.513 743 F N 0.165 120.023 119.950 -0.154 0.000 2.565 743 F HA 0.719 5.245 4.527 -0.001 0.000 0.313 743 F C 0.073 175.854 175.800 -0.033 0.000 1.091 743 F CA -1.022 56.863 58.000 -0.192 0.000 0.915 743 F CB 2.096 40.814 39.000 -0.471 0.000 1.208 743 F HN 0.044 nan 8.300 nan 0.000 0.453 744 L N 3.680 125.051 121.223 0.246 0.000 2.296 744 L HA 0.543 4.882 4.340 -0.001 0.000 0.286 744 L C -1.347 175.542 176.870 0.030 0.000 1.023 744 L CA -0.569 54.441 54.840 0.284 0.000 0.812 744 L CB 1.199 43.474 42.059 0.361 0.000 1.223 744 L HN 0.539 nan 8.230 nan 0.000 0.421 745 F N 2.954 123.048 119.950 0.240 0.000 2.422 745 F HA 0.706 5.233 4.527 -0.000 0.000 0.333 745 F C 0.478 176.384 175.800 0.177 0.000 1.095 745 F CA -0.397 57.730 58.000 0.211 0.000 1.038 745 F CB 1.924 41.024 39.000 0.166 0.000 1.156 745 F HN 0.462 nan 8.300 nan 0.000 0.483 746 A N 1.360 124.395 122.820 0.357 0.000 2.539 746 A HA 0.841 5.161 4.320 -0.001 0.000 0.296 746 A C -1.420 176.275 177.584 0.186 0.000 1.073 746 A CA -0.814 51.328 52.037 0.176 0.000 0.700 746 A CB 1.512 20.485 19.000 -0.045 0.000 1.296 746 A HN 0.760 nan 8.150 nan 0.000 0.405 747 V N 0.710 120.658 119.914 0.057 0.000 2.628 747 V HA 0.722 4.842 4.120 -0.001 0.000 0.306 747 V C -0.115 175.978 176.094 -0.001 0.000 1.045 747 V CA -0.894 61.398 62.300 -0.013 0.000 0.905 747 V CB 1.394 33.101 31.823 -0.194 0.000 0.997 747 V HN 1.087 nan 8.190 nan 0.000 0.436 748 N N 2.974 121.715 118.700 0.069 0.000 2.620 748 N HA 0.641 5.381 4.740 -0.001 0.000 0.307 748 N C 0.137 175.640 175.510 -0.012 0.000 1.316 748 N CA 0.054 53.144 53.050 0.066 0.000 0.931 748 N CB 1.009 39.613 38.487 0.194 0.000 1.116 748 N HN 0.971 nan 8.380 nan 0.000 0.573 749 G N -1.240 107.598 108.800 0.063 0.000 2.441 749 G HA2 0.326 4.285 3.960 -0.001 0.000 0.334 749 G HA3 0.326 4.285 3.960 -0.001 0.000 0.334 749 G C -0.701 174.189 174.900 -0.017 0.000 1.161 749 G CA -0.721 44.347 45.100 -0.053 0.000 0.935 749 G HN 0.627 nan 8.290 nan 0.000 0.488 750 K N 1.353 121.734 120.400 -0.032 0.000 2.489 750 K HA 0.107 4.427 4.320 -0.001 0.000 0.278 750 K C -1.836 174.837 176.600 0.122 0.000 1.000 750 K CA -0.854 55.469 56.287 0.061 0.000 1.012 750 K CB 0.534 33.085 32.500 0.085 0.000 0.903 750 K HN 0.233 nan 8.250 nan 0.000 0.485 751 P HA -0.018 nan 4.420 nan 0.000 0.271 751 P C -0.675 176.759 177.300 0.223 0.000 1.218 751 P CA 0.180 63.350 63.100 0.117 0.000 0.780 751 P CB 0.379 32.142 31.700 0.106 0.000 0.901 752 Y N 0.455 120.734 120.300 -0.036 0.000 2.330 752 Y HA 0.126 4.676 4.550 -0.000 0.000 0.341 752 Y C 1.451 177.322 175.900 -0.049 0.000 1.278 752 Y CA -1.088 56.929 58.100 -0.139 0.000 1.453 752 Y CB 0.227 38.642 38.460 -0.075 0.000 1.342 752 Y HN 0.205 nan 8.280 nan 0.000 0.590 753 F N 0.373 120.441 119.950 0.197 0.000 2.608 753 F HA 0.096 4.622 4.527 -0.001 0.000 0.380 753 F C 1.315 177.188 175.800 0.122 0.000 1.083 753 F CA 0.914 58.986 58.000 0.121 0.000 1.266 753 F CB 0.041 39.087 39.000 0.077 0.000 1.076 753 F HN 0.863 nan 8.300 nan 0.000 0.574 754 G N 1.651 110.621 108.800 0.283 0.000 2.241 754 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 754 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 754 G C -0.110 174.868 174.900 0.131 0.000 0.998 754 G CA -0.175 45.029 45.100 0.174 0.000 0.621 754 G HN 0.583 nan 8.290 nan 0.000 0.519 755 D N 0.737 121.219 120.400 0.137 0.000 2.443 755 D HA 0.396 5.035 4.640 -0.001 0.000 0.239 755 D C 1.629 177.975 176.300 0.077 0.000 1.136 755 D CA -0.036 54.013 54.000 0.082 0.000 0.879 755 D CB 0.717 41.549 40.800 0.052 0.000 1.195 755 D HN 0.269 nan 8.370 nan 0.000 0.443 756 Q N 1.043 120.877 119.800 0.057 0.000 2.398 756 Q HA 0.002 4.341 4.340 -0.001 0.000 0.204 756 Q C -0.237 175.800 176.000 0.062 0.000 0.932 756 Q CA 0.528 56.365 55.803 0.056 0.000 0.916 756 Q CB 0.269 29.033 28.738 0.044 0.000 1.024 756 Q HN 0.447 nan 8.270 nan 0.000 0.504 757 E N 2.639 122.880 120.200 0.068 0.000 2.055 757 E HA 0.212 4.561 4.350 -0.001 0.000 0.274 757 E C -2.281 174.380 176.600 0.102 0.000 0.949 757 E CA -1.963 54.493 56.400 0.094 0.000 0.775 757 E CB 1.071 30.839 29.700 0.112 0.000 1.097 757 E HN 0.047 nan 8.360 nan 0.000 0.404 758 P HA -0.008 nan 4.420 nan 0.000 0.272 758 P C -0.335 177.020 177.300 0.092 0.000 1.240 758 P CA -0.410 62.740 63.100 0.084 0.000 0.791 758 P CB 0.610 32.344 31.700 0.057 0.000 0.978 759 V N 0.984 120.951 119.914 0.087 0.000 2.555 759 V HA 0.238 4.357 4.120 -0.001 0.000 0.286 759 V C 0.525 176.649 176.094 0.051 0.000 1.044 759 V CA 0.233 62.570 62.300 0.060 0.000 1.026 759 V CB -0.616 31.247 31.823 0.066 0.000 0.981 759 V HN 0.535 nan 8.190 nan 0.000 0.480 760 Q N 1.738 121.474 119.800 -0.107 0.000 2.522 760 Q HA 0.573 4.912 4.340 -0.001 0.000 0.285 760 Q C -0.102 175.543 176.000 -0.592 0.000 0.982 760 Q CA -0.586 55.023 55.803 -0.324 0.000 0.805 760 Q CB 2.396 30.768 28.738 -0.609 0.000 1.457 760 Q HN 0.965 nan 8.270 nan 0.000 0.394 761 G N 0.363 108.599 108.800 -0.941 0.000 2.476 761 G HA2 0.592 4.551 3.960 -0.001 0.000 0.269 761 G HA3 0.592 4.551 3.960 -0.001 0.000 0.269 761 G C -1.188 173.132 174.900 -0.967 0.000 1.195 761 G CA 0.030 44.377 45.100 -1.254 0.000 0.843 761 G HN 0.289 nan 8.290 nan 0.000 0.545 762 F N -0.020 119.849 119.950 -0.136 0.000 2.540 762 F HA 0.477 5.004 4.527 -0.001 0.000 0.317 762 F C -0.054 175.889 175.800 0.239 0.000 1.104 762 F CA -0.823 57.245 58.000 0.113 0.000 0.913 762 F CB 2.761 41.863 39.000 0.170 0.000 1.170 762 F HN 0.249 nan 8.300 nan 0.000 0.450 763 V N 4.272 124.378 119.914 0.321 0.000 2.384 763 V HA 0.503 4.622 4.120 -0.001 0.000 0.287 763 V C -0.236 175.878 176.094 0.033 0.000 1.020 763 V CA -0.642 61.653 62.300 -0.009 0.000 0.850 763 V CB 1.492 33.225 31.823 -0.149 0.000 0.987 763 V HN 0.721 nan 8.190 nan 0.000 0.436 764 M N 3.890 123.499 119.600 0.015 0.000 2.436 764 M HA 0.429 4.909 4.480 -0.001 0.000 0.331 764 M C 0.185 176.554 176.300 0.116 0.000 1.135 764 M CA -0.417 54.928 55.300 0.076 0.000 0.987 764 M CB 1.622 34.297 32.600 0.126 0.000 1.687 764 M HN 0.662 nan 8.290 nan 0.000 0.445 765 N N 1.958 120.694 118.700 0.060 0.000 2.440 765 N HA -0.055 4.685 4.740 -0.001 0.000 0.265 765 N C 0.221 175.741 175.510 0.017 0.000 1.239 765 N CA 0.370 53.410 53.050 -0.016 0.000 0.909 765 N CB 0.558 39.023 38.487 -0.037 0.000 1.066 765 N HN 0.679 nan 8.380 nan 0.000 0.474 766 F N 4.166 124.051 119.950 -0.107 0.000 2.171 766 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 766 F C 2.170 177.959 175.800 -0.018 0.000 1.090 766 F CA 1.285 59.280 58.000 -0.009 0.000 1.293 766 F CB -0.003 39.044 39.000 0.078 0.000 1.013 766 F HN 0.512 nan 8.300 nan 0.000 0.486 767 S N -0.152 115.542 115.700 -0.010 0.000 2.338 767 S HA -0.205 4.265 4.470 -0.001 0.000 0.218 767 S C 2.217 176.728 174.600 -0.148 0.000 1.032 767 S CA 1.662 59.812 58.200 -0.084 0.000 0.999 767 S CB -0.843 62.355 63.200 -0.003 0.000 0.905 767 S HN 0.582 nan 8.310 nan 0.000 0.439 768 S N 0.533 116.181 115.700 -0.088 0.000 2.461 768 S HA 0.250 4.719 4.470 -0.001 0.000 0.228 768 S C 1.723 176.283 174.600 -0.067 0.000 1.005 768 S CA 0.919 59.080 58.200 -0.065 0.000 0.942 768 S CB -0.509 62.677 63.200 -0.023 0.000 0.776 768 S HN 0.922 nan 8.310 nan 0.000 0.514 769 G N 1.006 109.756 108.800 -0.082 0.000 2.162 769 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 769 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 769 G C -0.190 174.788 174.900 0.130 0.000 0.976 769 G CA 0.322 45.410 45.100 -0.020 0.000 0.655 769 G HN 0.571 nan 8.290 nan 0.000 0.533 770 E N -0.004 120.223 120.200 0.044 0.000 2.331 770 E HA 0.407 4.756 4.350 -0.001 0.000 0.272 770 E C 0.879 177.409 176.600 -0.117 0.000 1.036 770 E CA -0.604 55.772 56.400 -0.041 0.000 0.864 770 E CB 1.121 30.800 29.700 -0.036 0.000 1.035 770 E HN 0.414 nan 8.360 nan 0.000 0.408 771 I N 3.706 124.094 120.570 -0.303 0.000 2.517 771 I HA -0.047 4.123 4.170 -0.001 0.000 0.285 771 I C 1.644 177.696 176.117 -0.108 0.000 1.106 771 I CA 0.340 61.554 61.300 -0.143 0.000 1.402 771 I CB 0.121 38.039 38.000 -0.137 0.000 1.399 771 I HN 0.520 nan 8.210 nan 0.000 0.535 772 I N 1.051 121.558 120.570 -0.106 0.000 4.035 772 I HA 0.423 4.593 4.170 -0.001 0.000 0.321 772 I C 0.091 176.117 176.117 -0.151 0.000 1.289 772 I CA 0.220 61.309 61.300 -0.351 0.000 1.236 772 I CB 0.492 38.115 38.000 -0.629 0.000 1.076 772 I HN 0.466 nan 8.210 nan 0.000 0.418 773 D N -0.113 120.342 120.400 0.091 0.000 2.655 773 D HA 0.588 5.227 4.640 -0.001 0.000 0.229 773 D C -1.545 174.891 176.300 0.227 0.000 1.229 773 D CA -0.349 53.807 54.000 0.260 0.000 0.807 773 D CB 3.213 44.225 40.800 0.354 0.000 1.514 773 D HN -0.105 nan 8.370 nan 0.000 0.444 774 V N 3.206 123.256 119.914 0.226 0.000 2.709 774 V HA 0.815 4.935 4.120 -0.001 0.000 0.308 774 V C -1.043 175.163 176.094 0.186 0.000 1.062 774 V CA -0.528 61.778 62.300 0.011 0.000 0.901 774 V CB 1.404 33.164 31.823 -0.105 0.000 1.003 774 V HN 0.551 nan 8.190 nan 0.000 0.425 775 F N 3.482 123.348 119.950 -0.139 0.000 2.645 775 F HA 0.908 5.434 4.527 -0.001 0.000 0.310 775 F C -0.847 174.890 175.800 -0.105 0.000 1.102 775 F CA -1.095 56.841 58.000 -0.107 0.000 0.952 775 F CB 1.834 40.698 39.000 -0.227 0.000 1.326 775 F HN 0.497 nan 8.300 nan 0.000 0.456 776 K N 0.287 120.697 120.400 0.016 0.000 2.555 776 K HA 0.733 5.053 4.320 -0.001 0.000 0.279 776 K C -3.439 173.046 176.600 -0.192 0.000 0.986 776 K CA -1.988 54.126 56.287 -0.288 0.000 0.880 776 K CB 1.924 34.231 32.500 -0.322 0.000 1.474 776 K HN 0.375 nan 8.250 nan 0.000 0.433 777 P HA 0.064 nan 4.420 nan 0.000 0.274 777 P C 0.330 177.487 177.300 -0.239 0.000 1.246 777 P CA -0.702 62.120 63.100 -0.464 0.000 0.795 777 P CB 0.808 31.780 31.700 -1.214 0.000 1.006 778 V N 0.280 120.123 119.914 -0.117 0.000 2.575 778 V HA 0.052 4.172 4.120 -0.001 0.000 0.242 778 V C 1.211 177.313 176.094 0.012 0.000 1.045 778 V CA 1.163 63.445 62.300 -0.030 0.000 1.065 778 V CB -0.552 31.277 31.823 0.009 0.000 0.717 778 V HN 0.446 nan 8.190 nan 0.000 0.467 779 R N 0.696 121.228 120.500 0.054 0.000 2.297 779 R HA 0.457 4.796 4.340 -0.001 0.000 0.308 779 R C 0.242 176.710 176.300 0.279 0.000 1.029 779 R CA -0.290 55.897 56.100 0.144 0.000 0.929 779 R CB 0.955 31.328 30.300 0.122 0.000 1.046 779 R HN 0.290 nan 8.270 nan 0.000 0.461 780 K N 0.575 121.124 120.400 0.249 0.000 1.850 780 K HA -0.261 4.059 4.320 -0.001 0.000 0.415 780 K C -0.463 176.335 176.600 0.331 0.000 1.767 780 K CA 1.739 58.225 56.287 0.332 0.000 0.759 780 K CB -0.695 32.020 32.500 0.358 0.000 1.141 780 K HN 0.979 nan 8.250 nan 0.000 0.757 781 H N -1.194 118.040 119.070 0.274 0.000 3.068 781 H HA 0.334 4.890 4.556 -0.001 0.000 0.342 781 H C -1.089 174.362 175.328 0.205 0.000 1.284 781 H CA -0.908 55.173 56.048 0.054 0.000 1.181 781 H CB 0.318 30.120 29.762 0.067 0.000 1.898 781 H HN 0.414 nan 8.280 nan 0.000 0.540 782 F N 1.152 121.097 119.950 -0.007 0.000 2.563 782 F HA -0.004 4.522 4.527 -0.001 0.000 0.363 782 F C 1.254 177.138 175.800 0.140 0.000 1.123 782 F CA 0.464 58.472 58.000 0.013 0.000 1.307 782 F CB 0.759 39.703 39.000 -0.094 0.000 1.115 782 F HN 0.671 nan 8.300 nan 0.000 0.592 783 D N 2.126 122.721 120.400 0.324 0.000 3.081 783 D HA 0.068 4.707 4.640 -0.001 0.000 0.243 783 D C -0.150 176.211 176.300 0.100 0.000 1.388 783 D CA 0.320 54.475 54.000 0.258 0.000 1.245 783 D CB 0.575 41.550 40.800 0.292 0.000 1.319 783 D HN 0.460 nan 8.370 nan 0.000 0.377 784 M N 2.629 122.226 119.600 -0.004 0.000 2.236 784 M HA 0.332 4.812 4.480 -0.001 0.000 0.228 784 M C -2.712 173.468 176.300 -0.200 0.000 0.906 784 M CA -1.848 53.273 55.300 -0.299 0.000 0.761 784 M CB 1.998 34.243 32.600 -0.591 0.000 1.439 784 M HN -0.261 nan 8.290 nan 0.000 0.394 785 P HA -0.030 nan 4.420 nan 0.000 0.267 785 P C -0.681 176.545 177.300 -0.124 0.000 1.209 785 P CA 0.564 63.551 63.100 -0.187 0.000 0.763 785 P CB 0.560 31.843 31.700 -0.695 0.000 0.816 786 H N 1.537 120.606 119.070 -0.003 0.000 2.926 786 H HA 0.177 4.733 4.556 -0.001 0.000 0.249 786 H C -0.570 174.881 175.328 0.204 0.000 0.963 786 H CA 0.266 56.410 56.048 0.160 0.000 1.158 786 H CB 1.209 31.049 29.762 0.130 0.000 1.445 786 H HN 0.358 nan 8.280 nan 0.000 0.452 787 D N 0.293 120.788 120.400 0.159 0.000 2.661 787 D HA 0.362 5.002 4.640 -0.001 0.000 0.228 787 D C -1.371 175.016 176.300 0.145 0.000 1.210 787 D CA -0.511 53.553 54.000 0.107 0.000 0.826 787 D CB 2.724 43.595 40.800 0.119 0.000 1.542 787 D HN 0.240 nan 8.370 nan 0.000 0.447 788 I N 1.835 122.482 120.570 0.129 0.000 2.722 788 I HA 0.632 4.802 4.170 -0.001 0.000 0.295 788 I C -1.820 174.372 176.117 0.125 0.000 1.161 788 I CA -0.764 60.624 61.300 0.147 0.000 1.032 788 I CB 1.874 39.958 38.000 0.139 0.000 1.244 788 I HN 0.214 nan 8.210 nan 0.000 0.421 789 V N 7.018 127.004 119.914 0.119 0.000 2.686 789 V HA 0.898 5.018 4.120 -0.001 0.000 0.306 789 V C -0.739 175.357 176.094 0.004 0.000 1.065 789 V CA -0.076 62.277 62.300 0.089 0.000 0.894 789 V CB 1.801 33.689 31.823 0.109 0.000 1.004 789 V HN 0.890 nan 8.190 nan 0.000 0.424 790 A N 4.292 127.070 122.820 -0.071 0.000 2.340 790 A HA 0.905 5.224 4.320 -0.001 0.000 0.331 790 A C -0.281 177.260 177.584 -0.072 0.000 1.140 790 A CA -0.297 51.599 52.037 -0.234 0.000 0.801 790 A CB 1.949 20.636 19.000 -0.522 0.000 1.234 790 A HN 1.105 nan 8.150 nan 0.000 0.469 791 S N -0.163 115.485 115.700 -0.086 0.000 2.638 791 S HA 0.324 4.793 4.470 -0.001 0.000 0.298 791 S C 0.781 175.374 174.600 -0.013 0.000 1.111 791 S CA -0.307 57.883 58.200 -0.016 0.000 1.027 791 S CB 1.434 64.637 63.200 0.005 0.000 1.064 791 S HN 0.762 nan 8.310 nan 0.000 0.525 792 E N 0.648 120.856 120.200 0.012 0.000 2.268 792 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 792 E C 0.812 177.426 176.600 0.024 0.000 0.995 792 E CA 1.366 57.779 56.400 0.022 0.000 0.836 792 E CB 0.018 29.731 29.700 0.021 0.000 0.763 792 E HN 0.783 nan 8.360 nan 0.000 0.491 793 D N -1.272 119.134 120.400 0.009 0.000 2.378 793 D HA -0.040 4.600 4.640 -0.001 0.000 0.227 793 D C 1.248 177.537 176.300 -0.018 0.000 1.012 793 D CA 0.966 54.967 54.000 0.002 0.000 0.905 793 D CB 0.092 40.892 40.800 0.001 0.000 0.895 793 D HN 0.244 nan 8.370 nan 0.000 0.532 794 G N -1.043 107.737 108.800 -0.033 0.000 2.176 794 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.232 794 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.232 794 G C 0.373 175.170 174.900 -0.172 0.000 0.986 794 G CA 0.230 45.290 45.100 -0.067 0.000 0.643 794 G HN 0.479 nan 8.290 nan 0.000 0.522 795 T N 0.811 115.247 114.554 -0.197 0.000 2.907 795 T HA 0.535 4.884 4.350 -0.001 0.000 0.298 795 T C 0.117 174.563 174.700 -0.424 0.000 1.017 795 T CA 0.196 62.096 62.100 -0.334 0.000 1.118 795 T CB 2.375 71.046 68.868 -0.327 0.000 0.948 795 T HN 0.665 nan 8.240 nan 0.000 0.531 796 V N 3.461 123.055 119.914 -0.533 0.000 2.638 796 V HA 0.451 4.571 4.120 -0.001 0.000 0.306 796 V C -1.323 174.566 176.094 -0.341 0.000 1.052 796 V CA -1.026 61.003 62.300 -0.452 0.000 0.885 796 V CB 1.341 32.827 31.823 -0.561 0.000 0.999 796 V HN 0.820 nan 8.190 nan 0.000 0.424 797 Y N 4.249 124.556 120.300 0.010 0.000 2.429 797 Y HA 0.768 5.318 4.550 -0.001 0.000 0.342 797 Y C 0.002 176.052 175.900 0.250 0.000 1.004 797 Y CA -0.774 57.392 58.100 0.110 0.000 1.075 797 Y CB 2.090 40.533 38.460 -0.029 0.000 1.214 797 Y HN 0.444 nan 8.280 nan 0.000 0.455 798 I N 1.791 122.726 120.570 0.608 0.000 2.582 798 I HA 0.594 4.764 4.170 -0.001 0.000 0.292 798 I C -0.077 176.376 176.117 0.560 0.000 1.066 798 I CA -0.809 60.833 61.300 0.569 0.000 1.053 798 I CB 2.367 40.779 38.000 0.686 0.000 1.241 798 I HN 0.770 nan 8.210 nan 0.000 0.421 799 G N 3.191 112.215 108.800 0.373 0.000 2.415 799 G HA2 0.396 4.355 3.960 -0.001 0.000 0.327 799 G HA3 0.396 4.355 3.960 -0.001 0.000 0.327 799 G C -1.535 173.529 174.900 0.274 0.000 1.182 799 G CA -0.249 45.007 45.100 0.261 0.000 0.924 799 G HN 0.539 nan 8.290 nan 0.000 0.470 800 D N 1.536 122.061 120.400 0.208 0.000 2.217 800 D HA 0.430 5.070 4.640 -0.001 0.000 0.243 800 D C 0.859 177.206 176.300 0.079 0.000 1.054 800 D CA -0.464 53.661 54.000 0.208 0.000 0.838 800 D CB 2.108 43.105 40.800 0.327 0.000 1.162 800 D HN 0.312 nan 8.370 nan 0.000 0.472 801 A N 3.470 126.298 122.820 0.014 0.000 2.251 801 A HA 0.014 4.334 4.320 -0.001 0.000 0.209 801 A C 1.072 178.682 177.584 0.045 0.000 1.187 801 A CA 0.732 52.727 52.037 -0.069 0.000 0.823 801 A CB -0.165 18.678 19.000 -0.261 0.000 0.846 801 A HN 0.725 nan 8.150 nan 0.000 0.486 802 H N -1.757 117.339 119.070 0.044 0.000 2.501 802 H HA 0.004 4.560 4.556 -0.001 0.000 0.281 802 H C 1.985 177.335 175.328 0.036 0.000 0.988 802 H CA 0.859 56.934 56.048 0.045 0.000 1.232 802 H CB 0.583 30.378 29.762 0.055 0.000 1.455 802 H HN 0.555 nan 8.280 nan 0.000 0.501 803 T N -1.132 113.518 114.554 0.160 0.000 3.144 803 T HA 0.020 4.369 4.350 -0.001 0.000 0.249 803 T C 0.262 174.953 174.700 -0.014 0.000 1.089 803 T CA -0.051 62.079 62.100 0.050 0.000 0.989 803 T CB -0.236 68.616 68.868 -0.027 0.000 0.992 803 T HN 0.204 nan 8.240 nan 0.000 0.540 804 N N 1.147 119.847 118.700 -0.001 0.000 2.725 804 N HA -0.125 4.615 4.740 -0.001 0.000 0.251 804 N C -0.766 174.650 175.510 -0.157 0.000 1.031 804 N CA 1.237 54.256 53.050 -0.051 0.000 0.720 804 N CB -1.927 36.542 38.487 -0.030 0.000 0.930 804 N HN 0.598 nan 8.380 nan 0.000 0.543 805 T N -1.271 113.128 114.554 -0.258 0.000 2.906 805 T HA 0.740 5.090 4.350 -0.001 0.000 0.295 805 T C -0.032 174.315 174.700 -0.589 0.000 1.061 805 T CA -0.676 61.098 62.100 -0.543 0.000 1.000 805 T CB 2.566 70.889 68.868 -0.909 0.000 1.103 805 T HN 0.139 nan 8.240 nan 0.000 0.486 806 V N -0.623 118.982 119.914 -0.516 0.000 2.604 806 V HA 0.765 4.885 4.120 -0.001 0.000 0.305 806 V C -1.221 174.788 176.094 -0.141 0.000 1.043 806 V CA -0.978 61.223 62.300 -0.166 0.000 0.888 806 V CB 1.768 33.661 31.823 0.117 0.000 0.995 806 V HN 0.848 nan 8.190 nan 0.000 0.429 807 W N 1.941 123.411 121.300 0.283 0.000 2.689 807 W HA 0.599 5.259 4.660 -0.000 0.000 0.340 807 W C -0.208 176.209 176.519 -0.171 0.000 1.060 807 W CA -0.905 56.476 57.345 0.061 0.000 1.218 807 W CB 2.588 31.908 29.460 -0.234 0.000 1.410 807 W HN 0.654 nan 8.180 nan 0.000 0.528 808 K N 1.984 122.221 120.400 -0.272 0.000 2.185 808 K HA 0.547 4.867 4.320 -0.001 0.000 0.269 808 K C -1.450 174.716 176.600 -0.723 0.000 0.987 808 K CA -0.217 55.622 56.287 -0.747 0.000 0.865 808 K CB 0.783 32.574 32.500 -1.182 0.000 1.090 808 K HN 0.233 nan 8.250 nan 0.000 0.450 809 F N 0.479 120.176 119.950 -0.421 0.000 2.598 809 F HA 0.433 4.959 4.527 -0.000 0.000 0.327 809 F C 0.046 175.590 175.800 -0.426 0.000 1.057 809 F CA -0.811 56.977 58.000 -0.353 0.000 0.957 809 F CB 2.491 41.261 39.000 -0.383 0.000 1.278 809 F HN 0.270 nan 8.300 nan 0.000 0.484 810 T N 3.018 117.483 114.554 -0.148 0.000 2.881 810 T HA 0.322 4.672 4.350 -0.001 0.000 0.291 810 T C -1.139 173.444 174.700 -0.194 0.000 0.990 810 T CA -0.517 61.472 62.100 -0.186 0.000 0.976 810 T CB 1.207 69.993 68.868 -0.137 0.000 0.970 810 T HN 0.435 nan 8.240 nan 0.000 0.438 811 L N 3.974 125.083 121.223 -0.190 0.000 2.367 811 L HA 0.558 4.897 4.340 -0.001 0.000 0.275 811 L C -0.509 176.336 176.870 -0.042 0.000 1.129 811 L CA 0.548 55.308 54.840 -0.134 0.000 0.839 811 L CB 0.651 42.642 42.059 -0.114 0.000 1.133 811 L HN 0.674 nan 8.230 nan 0.000 0.453 812 T N 4.281 118.836 114.554 0.002 0.000 2.883 812 T HA 0.314 4.664 4.350 -0.001 0.000 0.301 812 T C -1.197 173.499 174.700 -0.007 0.000 1.158 812 T CA -0.563 61.545 62.100 0.014 0.000 1.007 812 T CB 2.251 71.106 68.868 -0.020 0.000 1.186 812 T HN 0.634 nan 8.240 nan 0.000 0.499 813 E N 1.617 121.732 120.200 -0.141 0.000 2.165 813 E HA 0.465 4.815 4.350 -0.001 0.000 0.266 813 E C -1.216 175.195 176.600 -0.314 0.000 0.889 813 E CA -0.648 55.481 56.400 -0.452 0.000 0.756 813 E CB 0.790 29.964 29.700 -0.877 0.000 1.131 813 E HN 0.359 nan 8.360 nan 0.000 0.411 814 K N 3.941 124.152 120.400 -0.316 0.000 2.316 814 K HA 0.270 4.589 4.320 -0.001 0.000 0.251 814 K C 0.595 177.033 176.600 -0.270 0.000 0.934 814 K CA -0.679 55.471 56.287 -0.228 0.000 0.802 814 K CB 1.439 33.855 32.500 -0.140 0.000 1.171 814 K HN 0.477 nan 8.250 nan 0.000 0.426 815 M N 0.905 120.403 119.600 -0.170 0.000 2.080 815 M HA -0.108 4.372 4.480 -0.001 0.000 0.260 815 M C 0.083 176.410 176.300 0.045 0.000 1.068 815 M CA 1.785 57.031 55.300 -0.090 0.000 1.109 815 M CB -0.036 32.537 32.600 -0.045 0.000 1.342 815 M HN 0.522 nan 8.290 nan 0.000 0.405 816 E N -1.082 119.126 120.200 0.013 0.000 2.199 816 E HA 0.239 4.589 4.350 -0.001 0.000 0.269 816 E C -1.088 175.508 176.600 -0.007 0.000 0.899 816 E CA -0.517 55.935 56.400 0.087 0.000 0.772 816 E CB 1.026 30.799 29.700 0.121 0.000 1.155 816 E HN 0.236 nan 8.360 nan 0.000 0.408 817 H N 2.322 121.455 119.070 0.105 0.000 3.086 817 H HA 0.066 4.622 4.556 -0.001 0.000 0.265 817 H C 0.857 176.201 175.328 0.026 0.000 1.092 817 H CA -0.012 56.090 56.048 0.089 0.000 1.487 817 H CB 0.533 30.429 29.762 0.223 0.000 1.514 817 H HN 0.197 nan 8.280 nan 0.000 0.497 818 R N 2.257 122.809 120.500 0.087 0.000 2.276 818 R HA -0.020 4.320 4.340 -0.001 0.000 0.196 818 R C 0.914 177.178 176.300 -0.060 0.000 0.961 818 R CA 0.472 56.605 56.100 0.056 0.000 1.024 818 R CB 0.366 30.718 30.300 0.086 0.000 0.940 818 R HN 0.549 nan 8.270 nan 0.000 0.480 819 S N 0.073 115.714 115.700 -0.098 0.000 2.406 819 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 819 S C 0.939 175.326 174.600 -0.355 0.000 1.020 819 S CA 0.723 58.544 58.200 -0.633 0.000 0.965 819 S CB -0.241 63.022 63.200 0.106 0.000 0.798 819 S HN 0.297 nan 8.310 nan 0.000 0.488 820 V N 0.000 119.902 119.914 -0.020 0.000 2.409 820 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 820 V CA 0.000 62.203 62.300 -0.161 0.000 1.235 820 V CB 0.000 31.700 31.823 -0.206 0.000 1.184 820 V HN 0.000 nan 8.190 nan 0.000 0.556