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 2wb8_1_A DATA FIRST_RESID 447 DATA SEQUENCE LGSIEISNKK ASDAEKVYGE CSQKGPVPFS HCLPTEKLQR CEKIGEGVFG DATA SEQUENCE EVFQTIADHT PVAIKIIAIE GPDLVNGSHQ KTFEEILPEI IISKELSLLS DATA SEQUENCE GEVCNRTEGF IGLNSVHCVQ GSYPPLLLKA WDHYNSTKGS ANDRPDFFKD DATA SEQUENCE DQLFIVLEFE FGGIDLEQMR TKLSSLATAK SILHQLTASL AVAEASLRFE DATA SEQUENCE HRDLHWGNVL LKKTSLKKLH YTLNGKSSTI PSCGLQVSII DYTLSRLERD DATA SEQUENCE GIVVFCDVSM DEDLFTGDGD YQFDIYRLMK KENNNRWGEY HPYSNVLWLH DATA SEQUENCE YLTDKMLKQM TFKTXCNTPA MKQIKRKIQE FHRTMLNFSS ATDLLCQHSL DATA SEQUENCE FK 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 447 L HA 0.000 nan 4.340 nan 0.000 0.249 447 L C 0.000 176.874 176.870 0.007 0.000 1.165 447 L CA 0.000 54.844 54.840 0.007 0.000 0.813 447 L CB 0.000 42.063 42.059 0.007 0.000 0.961 448 G N -0.248 108.557 108.800 0.008 0.000 2.744 448 G HA2 0.023 4.214 3.960 0.386 0.000 0.211 448 G HA3 0.023 4.214 3.960 0.386 0.000 0.211 448 G C 1.308 176.214 174.900 0.009 0.000 1.146 448 G CA 0.946 46.051 45.100 0.008 0.000 0.787 448 G HN 0.256 nan 8.290 nan 0.000 0.534 449 S N 0.808 116.514 115.700 0.009 0.000 2.356 449 S HA -0.150 4.552 4.470 0.386 0.000 0.223 449 S C 2.220 176.827 174.600 0.011 0.000 1.032 449 S CA 1.084 59.290 58.200 0.011 0.000 1.005 449 S CB -0.273 62.933 63.200 0.010 0.000 0.867 449 S HN 0.522 nan 8.310 nan 0.000 0.449 450 I N 1.869 122.444 120.570 0.010 0.000 2.142 450 I HA -0.228 4.174 4.170 0.386 0.000 0.240 450 I C 2.146 178.268 176.117 0.009 0.000 1.078 450 I CA 1.778 63.084 61.300 0.009 0.000 1.343 450 I CB -0.318 37.686 38.000 0.007 0.000 1.046 450 I HN 0.252 nan 8.210 nan 0.000 0.405 451 E N 0.992 121.197 120.200 0.009 0.000 2.153 451 E HA -0.195 4.387 4.350 0.386 0.000 0.194 451 E C 2.255 178.861 176.600 0.010 0.000 0.988 451 E CA 1.517 57.922 56.400 0.008 0.000 0.811 451 E CB -0.162 29.543 29.700 0.008 0.000 0.746 451 E HN 0.623 nan 8.360 nan 0.000 0.466 452 I N 1.471 122.048 120.570 0.011 0.000 2.193 452 I HA -0.245 4.157 4.170 0.386 0.000 0.240 452 I C 2.736 178.864 176.117 0.018 0.000 1.084 452 I CA 1.387 62.695 61.300 0.014 0.000 1.365 452 I CB -0.206 37.802 38.000 0.013 0.000 1.064 452 I HN 0.089 nan 8.210 nan 0.000 0.410 453 S N 0.533 116.245 115.700 0.019 0.000 2.402 453 S HA -0.113 4.589 4.470 0.386 0.000 0.229 453 S C 1.777 176.390 174.600 0.021 0.000 1.021 453 S CA 0.933 59.148 58.200 0.025 0.000 0.974 453 S CB -0.551 62.663 63.200 0.024 0.000 0.800 453 S HN 0.361 nan 8.310 nan 0.000 0.484 454 N N 1.931 120.639 118.700 0.013 0.000 2.289 454 N HA -0.041 4.931 4.740 0.386 0.000 0.184 454 N C 1.522 177.035 175.510 0.004 0.000 1.016 454 N CA 1.080 54.135 53.050 0.007 0.000 0.872 454 N CB -0.318 38.172 38.487 0.005 0.000 0.973 454 N HN 0.633 nan 8.380 nan 0.000 0.433 455 K N 0.981 121.386 120.400 0.009 0.000 2.243 455 K HA -0.044 4.508 4.320 0.386 0.000 0.201 455 K C 1.648 178.258 176.600 0.016 0.000 1.051 455 K CA 0.473 56.765 56.287 0.008 0.000 0.970 455 K CB 0.145 32.651 32.500 0.011 0.000 0.755 455 K HN -0.209 nan 8.250 nan 0.000 0.465 456 K N 0.560 120.981 120.400 0.035 0.000 2.189 456 K HA -0.200 4.352 4.320 0.386 0.000 0.207 456 K C 0.801 177.437 176.600 0.059 0.000 1.046 456 K CA 1.911 58.247 56.287 0.081 0.000 0.928 456 K CB -0.027 32.538 32.500 0.108 0.000 0.720 456 K HN 0.318 nan 8.250 nan 0.000 0.458 457 A N -3.815 118.965 122.820 -0.067 0.000 2.064 457 A HA 0.293 4.845 4.320 0.386 0.000 0.124 457 A C 1.099 178.631 177.584 -0.087 0.000 1.521 457 A CA 0.666 52.671 52.037 -0.053 0.000 2.622 457 A CB -0.452 18.540 19.000 -0.012 0.000 2.716 457 A HN 0.105 nan 8.150 nan 0.000 1.217 458 S N 0.356 116.016 115.700 -0.065 0.000 4.157 458 S HA -0.374 4.327 4.470 0.386 0.000 0.538 458 S C 1.074 175.611 174.600 -0.105 0.000 1.717 458 S CA 2.276 60.438 58.200 -0.062 0.000 4.089 458 S CB -1.697 61.485 63.200 -0.031 0.000 1.082 458 S HN 0.760 nan 8.310 nan 0.000 0.457 459 D N 2.020 122.371 120.400 -0.082 0.000 2.158 459 D HA -0.002 4.870 4.640 0.386 0.000 0.197 459 D C 2.021 178.145 176.300 -0.294 0.000 0.995 459 D CA 1.567 55.519 54.000 -0.081 0.000 0.846 459 D CB -0.698 40.134 40.800 0.053 0.000 0.941 459 D HN 0.589 nan 8.370 nan 0.000 0.456 460 A N 0.975 123.446 122.820 -0.581 0.000 1.902 460 A HA -0.171 4.380 4.320 0.386 0.000 0.217 460 A C 2.011 179.091 177.584 -0.840 0.000 1.181 460 A CA 1.245 52.502 52.037 -1.300 0.000 0.623 460 A CB -0.299 18.032 19.000 -1.115 0.000 0.818 460 A HN 0.010 nan 8.150 nan 0.000 0.443 461 E N 0.328 120.332 120.200 -0.327 0.000 2.347 461 E HA -0.135 4.447 4.350 0.386 0.000 0.196 461 E C 1.836 178.363 176.600 -0.121 0.000 1.008 461 E CA 1.106 57.445 56.400 -0.102 0.000 0.852 461 E CB -0.138 29.542 29.700 -0.034 0.000 0.783 461 E HN 0.812 nan 8.360 nan 0.000 0.505 462 K N 0.533 120.825 120.400 -0.181 0.000 2.137 462 K HA 0.005 4.557 4.320 0.386 0.000 0.202 462 K C 2.259 178.767 176.600 -0.153 0.000 1.052 462 K CA 0.946 57.159 56.287 -0.123 0.000 0.961 462 K CB -0.824 31.623 32.500 -0.087 0.000 0.741 462 K HN 0.103 nan 8.250 nan 0.000 0.452 463 V N 1.367 121.109 119.914 -0.288 0.000 2.307 463 V HA -0.143 4.208 4.120 0.386 0.000 0.245 463 V C 0.554 176.526 176.094 -0.204 0.000 1.045 463 V CA 0.609 62.756 62.300 -0.254 0.000 1.024 463 V CB -0.734 30.968 31.823 -0.202 0.000 0.651 463 V HN 0.196 nan 8.190 nan 0.000 0.449 464 Y N 1.270 121.514 120.300 -0.093 0.000 2.359 464 Y HA 0.646 5.412 4.550 0.360 0.000 0.330 464 Y C 1.113 176.967 175.900 -0.078 0.000 1.143 464 Y CA -0.752 57.303 58.100 -0.075 0.000 1.318 464 Y CB 0.241 38.642 38.460 -0.100 0.000 1.234 464 Y HN 0.090 nan 8.280 nan 0.000 0.522 465 G N 1.663 110.505 108.800 0.069 0.000 4.433 465 G HA2 0.154 4.346 3.960 0.386 0.000 0.304 465 G HA3 0.154 4.346 3.960 0.386 0.000 0.304 465 G C 0.641 175.559 174.900 0.030 0.000 1.254 465 G CA -0.336 44.811 45.100 0.079 0.000 0.999 465 G HN 0.696 nan 8.290 nan 0.000 0.576 466 E N -0.444 119.758 120.200 0.004 0.000 2.204 466 E HA -0.095 4.487 4.350 0.386 0.000 0.195 466 E C 1.784 178.378 176.600 -0.011 0.000 0.990 466 E CA 1.030 57.422 56.400 -0.012 0.000 0.821 466 E CB -0.062 29.622 29.700 -0.027 0.000 0.750 466 E HN 0.423 nan 8.360 nan 0.000 0.477 467 C N 0.399 119.710 119.300 0.018 0.000 2.613 467 C HA 0.173 4.864 4.460 0.386 0.000 0.273 467 C C 0.681 175.722 174.990 0.085 0.000 1.304 467 C CA 0.191 59.229 59.018 0.034 0.000 1.702 467 C CB -1.344 26.459 27.740 0.105 0.000 1.792 467 C HN 0.245 nan 8.230 nan 0.000 0.588 468 S N 1.352 117.090 115.700 0.064 0.000 3.491 468 S HA -0.211 4.491 4.470 0.386 0.000 0.371 468 S C -0.102 174.545 174.600 0.078 0.000 0.980 468 S CA 0.833 59.071 58.200 0.063 0.000 1.204 468 S CB -1.320 61.910 63.200 0.051 0.000 0.915 468 S HN 0.839 nan 8.310 nan 0.000 0.482 469 Q N 0.494 120.348 119.800 0.089 0.000 2.297 469 Q HA 0.496 5.067 4.340 0.386 0.000 0.269 469 Q C 0.031 176.010 176.000 -0.035 0.000 1.051 469 Q CA -1.059 54.755 55.803 0.018 0.000 0.869 469 Q CB 1.298 30.051 28.738 0.024 0.000 1.346 469 Q HN 0.459 nan 8.270 nan 0.000 0.457 470 K N 0.439 120.753 120.400 -0.143 0.000 2.484 470 K HA 0.626 5.178 4.320 0.386 0.000 0.226 470 K C -0.212 176.131 176.600 -0.429 0.000 1.031 470 K CA -0.518 55.638 56.287 -0.218 0.000 1.026 470 K CB 0.663 33.085 32.500 -0.129 0.000 1.412 470 K HN 0.812 nan 8.250 nan 0.000 0.492 471 G N 2.659 110.900 108.800 -0.930 0.000 2.619 471 G HA2 -0.135 4.057 3.960 0.386 0.000 0.686 471 G HA3 -0.135 4.057 3.960 0.386 0.000 0.686 471 G C -3.137 171.354 174.900 -0.682 0.000 1.256 471 G CA -1.302 43.128 45.100 -1.117 0.000 0.826 471 G HN 0.316 nan 8.290 nan 0.000 0.619 472 P HA 0.411 nan 4.420 nan 0.000 0.268 472 P C 0.561 177.748 177.300 -0.189 0.000 1.204 472 P CA -0.003 63.019 63.100 -0.129 0.000 0.768 472 P CB 1.111 32.805 31.700 -0.009 0.000 0.842 473 V N 1.105 120.886 119.914 -0.221 0.000 2.975 473 V HA 0.720 5.071 4.120 0.386 0.000 0.318 473 V C -2.405 173.584 176.094 -0.176 0.000 1.077 473 V CA -2.977 59.151 62.300 -0.286 0.000 1.000 473 V CB 1.252 32.685 31.823 -0.651 0.000 1.066 473 V HN 0.346 nan 8.190 nan 0.000 0.452 474 P HA 0.174 nan 4.420 nan 0.000 0.272 474 P C 0.402 177.690 177.300 -0.021 0.000 1.240 474 P CA -0.024 63.063 63.100 -0.021 0.000 0.791 474 P CB 0.535 32.255 31.700 0.034 0.000 0.978 475 F N 0.827 120.754 119.950 -0.037 0.000 2.126 475 F HA -0.225 4.538 4.527 0.394 0.000 0.299 475 F C 2.660 178.421 175.800 -0.065 0.000 1.096 475 F CA 2.720 60.668 58.000 -0.087 0.000 1.255 475 F CB -1.109 37.789 39.000 -0.170 0.000 0.997 475 F HN 0.297 nan 8.300 nan 0.000 0.479 476 S N -1.774 114.017 115.700 0.152 0.000 2.474 476 S HA -0.254 4.448 4.470 0.386 0.000 0.235 476 S C 1.771 176.399 174.600 0.045 0.000 0.997 476 S CA 1.213 59.453 58.200 0.065 0.000 0.949 476 S CB -1.107 62.113 63.200 0.033 0.000 0.766 476 S HN 0.644 nan 8.310 nan 0.000 0.517 477 H N 0.182 119.223 119.070 -0.048 0.000 2.357 477 H HA 0.004 4.795 4.556 0.392 0.000 0.301 477 H C 1.847 177.108 175.328 -0.112 0.000 1.082 477 H CA 2.101 58.090 56.048 -0.099 0.000 1.342 477 H CB -0.496 29.175 29.762 -0.151 0.000 1.389 477 H HN 0.461 nan 8.280 nan 0.000 0.511 478 C N -0.031 119.319 119.300 0.085 0.000 2.492 478 C HA 0.202 4.894 4.460 0.386 0.000 0.279 478 C C 0.910 175.914 174.990 0.024 0.000 1.335 478 C CA 0.142 59.198 59.018 0.063 0.000 1.734 478 C CB -0.246 27.560 27.740 0.110 0.000 2.027 478 C HN 0.450 nan 8.230 nan 0.000 0.496 479 L N 0.859 122.101 121.223 0.031 0.000 2.529 479 L HA 0.309 4.881 4.340 0.386 0.000 0.246 479 L C -2.488 174.368 176.870 -0.024 0.000 1.394 479 L CA -1.374 53.465 54.840 -0.000 0.000 0.906 479 L CB 0.626 42.681 42.059 -0.006 0.000 1.170 479 L HN -0.017 nan 8.230 nan 0.000 0.501 480 P HA 0.010 nan 4.420 nan 0.000 0.271 480 P C 1.155 178.427 177.300 -0.047 0.000 1.233 480 P CA 0.052 63.127 63.100 -0.041 0.000 0.795 480 P CB 0.524 32.197 31.700 -0.046 0.000 0.936 481 T N -1.787 112.740 114.554 -0.045 0.000 2.665 481 T HA -0.238 4.343 4.350 0.386 0.000 0.268 481 T C 1.264 175.934 174.700 -0.049 0.000 1.035 481 T CA 1.669 63.738 62.100 -0.050 0.000 1.151 481 T CB -1.060 67.783 68.868 -0.041 0.000 0.862 481 T HN 0.318 nan 8.240 nan 0.000 0.438 482 E N 1.591 121.768 120.200 -0.038 0.000 2.049 482 E HA -0.095 4.486 4.350 0.386 0.000 0.198 482 E C 2.218 178.797 176.600 -0.035 0.000 1.007 482 E CA 1.461 57.841 56.400 -0.033 0.000 0.809 482 E CB -0.334 29.353 29.700 -0.022 0.000 0.749 482 E HN 0.599 nan 8.360 nan 0.000 0.450 483 K N 0.032 120.412 120.400 -0.034 0.000 2.002 483 K HA -0.130 4.421 4.320 0.386 0.000 0.209 483 K C 2.066 178.633 176.600 -0.055 0.000 1.048 483 K CA 1.031 57.298 56.287 -0.033 0.000 0.930 483 K CB -0.289 32.195 32.500 -0.027 0.000 0.714 483 K HN 0.058 nan 8.250 nan 0.000 0.438 484 L N 1.574 122.750 121.223 -0.078 0.000 2.127 484 L HA -0.209 4.363 4.340 0.386 0.000 0.211 484 L C 2.058 178.865 176.870 -0.105 0.000 1.089 484 L CA 1.675 56.440 54.840 -0.124 0.000 0.757 484 L CB -0.233 41.742 42.059 -0.140 0.000 0.899 484 L HN 0.277 nan 8.230 nan 0.000 0.434 485 Q N -1.047 118.709 119.800 -0.074 0.000 2.230 485 Q HA -0.089 4.483 4.340 0.386 0.000 0.202 485 Q C 1.534 177.502 176.000 -0.052 0.000 0.963 485 Q CA 0.698 56.465 55.803 -0.060 0.000 0.866 485 Q CB 0.085 28.794 28.738 -0.048 0.000 0.931 485 Q HN 0.406 nan 8.270 nan 0.000 0.452 486 R N -0.398 120.073 120.500 -0.048 0.000 2.317 486 R HA 0.124 4.696 4.340 0.386 0.000 0.208 486 R C 0.487 176.771 176.300 -0.027 0.000 0.914 486 R CA -0.092 55.984 56.100 -0.040 0.000 1.060 486 R CB -0.678 29.600 30.300 -0.036 0.000 1.015 486 R HN 0.151 nan 8.270 nan 0.000 0.498 487 C N 2.237 121.519 119.300 -0.029 0.000 2.653 487 C HA 0.176 4.868 4.460 0.386 0.000 0.421 487 C C 0.504 175.543 174.990 0.082 0.000 1.334 487 C CA -0.286 58.748 59.018 0.026 0.000 1.885 487 C CB -0.385 27.309 27.740 -0.075 0.000 2.645 487 C HN 0.361 nan 8.230 nan 0.000 0.601 488 E N 0.934 121.228 120.200 0.156 0.000 2.263 488 E HA 0.265 4.846 4.350 0.386 0.000 0.268 488 E C -0.894 175.848 176.600 0.236 0.000 0.884 488 E CA -0.707 55.788 56.400 0.158 0.000 0.766 488 E CB 1.389 31.113 29.700 0.039 0.000 1.196 488 E HN 0.554 nan 8.360 nan 0.000 0.416 489 K N 3.783 124.324 120.400 0.236 0.000 2.447 489 K HA 0.066 4.618 4.320 0.386 0.000 0.281 489 K C 0.602 177.139 176.600 -0.105 0.000 1.031 489 K CA 0.256 56.449 56.287 -0.156 0.000 1.019 489 K CB 0.335 32.615 32.500 -0.366 0.000 0.918 489 K HN 0.701 nan 8.250 nan 0.000 0.476 490 I N 0.593 121.064 120.570 -0.165 0.000 4.139 490 I HA 0.372 4.774 4.170 0.386 0.000 0.320 490 I C 0.687 176.794 176.117 -0.016 0.000 1.290 490 I CA -0.415 60.891 61.300 0.009 0.000 1.253 490 I CB 0.875 38.931 38.000 0.094 0.000 1.122 490 I HN 0.550 nan 8.210 nan 0.000 0.421 491 G N 1.391 110.067 108.800 -0.206 0.000 2.687 491 G HA2 0.691 4.883 3.960 0.386 0.000 0.291 491 G HA3 0.691 4.883 3.960 0.386 0.000 0.291 491 G C -1.837 172.886 174.900 -0.294 0.000 1.420 491 G CA -0.396 44.617 45.100 -0.145 0.000 0.796 491 G HN 0.442 nan 8.290 nan 0.000 0.485 492 E N -1.833 118.270 120.200 -0.162 0.000 2.416 492 E HA 0.710 5.292 4.350 0.386 0.000 0.280 492 E C -0.420 175.992 176.600 -0.313 0.000 1.055 492 E CA -0.876 55.345 56.400 -0.298 0.000 0.825 492 E CB 1.589 31.097 29.700 -0.319 0.000 1.312 492 E HN 1.379 nan 8.360 nan 0.000 0.452 493 G N -0.285 108.011 108.800 -0.839 0.000 2.619 493 G HA2 0.366 4.558 3.960 0.386 0.000 0.305 493 G HA3 0.366 4.558 3.960 0.386 0.000 0.305 493 G C 0.308 174.885 174.900 -0.538 0.000 1.330 493 G CA -0.252 44.533 45.100 -0.525 0.000 0.789 493 G HN 0.368 nan 8.290 nan 0.000 0.487 494 V N 0.493 120.295 119.914 -0.187 0.000 2.469 494 V HA -0.134 4.217 4.120 0.386 0.000 0.251 494 V C 2.583 178.643 176.094 -0.057 0.000 1.064 494 V CA 2.725 64.982 62.300 -0.072 0.000 1.066 494 V CB -1.417 30.422 31.823 0.026 0.000 0.667 494 V HN 0.649 nan 8.190 nan 0.000 0.461 495 F N 0.922 120.927 119.950 0.092 0.000 2.202 495 F HA 0.352 5.109 4.527 0.383 0.000 0.301 495 F C 1.300 177.185 175.800 0.142 0.000 1.082 495 F CA 1.019 59.080 58.000 0.101 0.000 1.313 495 F CB -0.648 38.405 39.000 0.089 0.000 1.024 495 F HN 0.270 nan 8.300 nan 0.000 0.495 496 G N -0.176 108.333 108.800 -0.485 0.000 2.384 496 G HA2 0.176 4.368 3.960 0.386 0.000 0.113 496 G HA3 0.176 4.368 3.960 0.386 0.000 0.113 496 G C -1.502 173.204 174.900 -0.324 0.000 1.224 496 G CA -0.391 44.649 45.100 -0.100 0.000 1.126 496 G HN 0.218 nan 8.290 nan 0.000 0.461 497 E N -0.493 119.788 120.200 0.134 0.000 2.317 497 E HA 0.620 5.202 4.350 0.386 0.000 0.270 497 E C -1.246 175.436 176.600 0.138 0.000 0.885 497 E CA -0.647 55.776 56.400 0.038 0.000 0.760 497 E CB 2.717 32.516 29.700 0.163 0.000 1.227 497 E HN 0.574 nan 8.360 nan 0.000 0.434 498 V N 2.831 122.658 119.914 -0.145 0.000 2.407 498 V HA 0.446 4.798 4.120 0.386 0.000 0.291 498 V C -0.849 175.052 176.094 -0.322 0.000 1.018 498 V CA -0.692 61.596 62.300 -0.019 0.000 0.842 498 V CB 0.485 32.393 31.823 0.141 0.000 0.996 498 V HN 0.480 nan 8.190 nan 0.000 0.426 499 F N 2.416 122.445 119.950 0.130 0.000 2.492 499 F HA 0.593 5.350 4.527 0.384 0.000 0.327 499 F C 0.316 176.159 175.800 0.071 0.000 1.079 499 F CA -0.495 57.552 58.000 0.079 0.000 0.967 499 F CB 1.738 40.776 39.000 0.063 0.000 1.169 499 F HN 0.426 nan 8.300 nan 0.000 0.472 500 Q N 1.633 121.548 119.800 0.192 0.000 2.256 500 Q HA 0.607 5.179 4.340 0.386 0.000 0.257 500 Q C -0.781 175.247 176.000 0.046 0.000 0.936 500 Q CA -0.205 55.632 55.803 0.056 0.000 0.903 500 Q CB 1.998 30.654 28.738 -0.138 0.000 1.263 500 Q HN 0.879 nan 8.270 nan 0.000 0.440 501 T N 2.440 117.005 114.554 0.019 0.000 2.606 501 T HA 0.536 5.118 4.350 0.386 0.000 0.289 501 T C -1.729 172.965 174.700 -0.010 0.000 1.113 501 T CA -0.687 61.412 62.100 -0.001 0.000 1.106 501 T CB 0.990 69.866 68.868 0.014 0.000 1.611 501 T HN 0.650 nan 8.240 nan 0.000 0.471 502 I N 0.924 121.494 120.570 0.001 0.000 2.533 502 I HA 0.811 5.212 4.170 0.386 0.000 0.290 502 I C -1.423 174.717 176.117 0.037 0.000 1.056 502 I CA -0.941 60.370 61.300 0.019 0.000 1.057 502 I CB 1.582 39.586 38.000 0.006 0.000 1.240 502 I HN 0.753 nan 8.210 nan 0.000 0.423 503 A N 4.679 127.533 122.820 0.057 0.000 2.343 503 A HA 0.548 5.100 4.320 0.386 0.000 0.308 503 A C -0.381 177.249 177.584 0.077 0.000 1.092 503 A CA -0.318 51.753 52.037 0.058 0.000 0.751 503 A CB 0.675 19.704 19.000 0.047 0.000 1.203 503 A HN 0.873 nan 8.150 nan 0.000 0.452 504 D N 2.350 122.803 120.400 0.088 0.000 2.689 504 D HA -0.192 4.679 4.640 0.386 0.000 0.237 504 D C 0.311 176.695 176.300 0.141 0.000 1.148 504 D CA 1.959 55.989 54.000 0.049 0.000 0.656 504 D CB -1.710 39.075 40.800 -0.025 0.000 1.050 504 D HN 1.049 nan 8.370 nan 0.000 0.426 505 H N -3.699 115.376 119.070 0.009 0.000 3.237 505 H HA -0.166 4.622 4.556 0.386 0.000 0.231 505 H C -0.172 175.167 175.328 0.018 0.000 1.148 505 H CA 1.151 57.204 56.048 0.009 0.000 1.155 505 H CB -1.427 28.341 29.762 0.010 0.000 1.210 505 H HN 0.218 nan 8.280 nan 0.000 0.317 506 T N 1.996 116.634 114.554 0.139 0.000 2.881 506 T HA 0.297 4.878 4.350 0.386 0.000 0.290 506 T C -2.530 172.221 174.700 0.085 0.000 1.000 506 T CA -1.180 60.982 62.100 0.104 0.000 0.978 506 T CB 2.990 71.917 68.868 0.098 0.000 0.997 506 T HN -0.021 nan 8.240 nan 0.000 0.443 507 P HA 0.323 nan 4.420 nan 0.000 0.271 507 P C -0.663 176.713 177.300 0.126 0.000 1.216 507 P CA -0.305 62.819 63.100 0.040 0.000 0.771 507 P CB 0.811 32.497 31.700 -0.025 0.000 0.864 508 V N -0.367 119.611 119.914 0.107 0.000 3.102 508 V HA 0.944 5.296 4.120 0.386 0.000 0.312 508 V C -0.716 175.497 176.094 0.198 0.000 1.135 508 V CA -1.551 60.858 62.300 0.181 0.000 1.022 508 V CB 1.692 33.596 31.823 0.135 0.000 1.056 508 V HN 0.650 nan 8.190 nan 0.000 0.436 509 A N 2.809 125.802 122.820 0.289 0.000 2.331 509 A HA 0.907 5.459 4.320 0.386 0.000 0.320 509 A C -0.715 177.057 177.584 0.312 0.000 1.138 509 A CA -0.652 51.576 52.037 0.320 0.000 0.790 509 A CB 0.797 20.027 19.000 0.384 0.000 1.206 509 A HN 0.876 nan 8.150 nan 0.000 0.470 510 I N 2.172 122.916 120.570 0.291 0.000 2.418 510 I HA 0.352 4.754 4.170 0.386 0.000 0.287 510 I C -0.070 176.249 176.117 0.336 0.000 1.008 510 I CA -0.480 60.978 61.300 0.263 0.000 1.104 510 I CB 1.987 40.114 38.000 0.212 0.000 1.264 510 I HN 0.651 nan 8.210 nan 0.000 0.438 511 K N 7.805 128.387 120.400 0.304 0.000 2.265 511 K HA 0.624 5.175 4.320 0.386 0.000 0.267 511 K C -1.195 175.601 176.600 0.326 0.000 0.994 511 K CA -0.500 55.993 56.287 0.344 0.000 0.860 511 K CB 1.212 33.908 32.500 0.326 0.000 1.099 511 K HN 0.563 nan 8.250 nan 0.000 0.448 512 I N 6.399 127.223 120.570 0.424 0.000 2.362 512 I HA 0.368 4.770 4.170 0.386 0.000 0.289 512 I C -0.481 175.920 176.117 0.474 0.000 0.994 512 I CA -0.866 60.674 61.300 0.401 0.000 1.158 512 I CB 1.465 39.695 38.000 0.383 0.000 1.315 512 I HN 0.450 nan 8.210 nan 0.000 0.451 513 I N 5.559 126.386 120.570 0.428 0.000 2.439 513 I HA 0.470 4.871 4.170 0.386 0.000 0.285 513 I C 0.299 176.611 176.117 0.324 0.000 1.021 513 I CA -0.661 60.870 61.300 0.385 0.000 1.091 513 I CB 1.928 40.101 38.000 0.289 0.000 1.242 513 I HN 0.594 nan 8.210 nan 0.000 0.439 514 A N 7.873 130.826 122.820 0.223 0.000 2.450 514 A HA 0.663 5.215 4.320 0.386 0.000 0.255 514 A C -0.185 177.301 177.584 -0.163 0.000 1.096 514 A CA 0.010 51.886 52.037 -0.269 0.000 0.778 514 A CB 0.014 18.827 19.000 -0.312 0.000 1.031 514 A HN 0.774 nan 8.150 nan 0.000 0.494 515 I N -1.778 118.619 120.570 -0.288 0.000 2.785 515 I HA 0.708 5.109 4.170 0.386 0.000 0.302 515 I C 0.318 176.242 176.117 -0.323 0.000 1.069 515 I CA -0.770 60.380 61.300 -0.249 0.000 1.045 515 I CB 1.986 39.827 38.000 -0.266 0.000 1.236 515 I HN 0.682 nan 8.210 nan 0.000 0.429 516 E N 1.042 121.052 120.200 -0.317 0.000 3.916 516 E HA -0.153 4.429 4.350 0.386 0.000 0.331 516 E C 0.408 176.905 176.600 -0.171 0.000 0.729 516 E CA 1.213 57.406 56.400 -0.346 0.000 1.222 516 E CB -1.470 27.863 29.700 -0.611 0.000 1.633 516 E HN 1.086 nan 8.360 nan 0.000 0.437 517 G N 0.833 109.575 108.800 -0.097 0.000 2.477 517 G HA2 0.455 4.647 3.960 0.386 0.000 0.304 517 G HA3 0.455 4.647 3.960 0.386 0.000 0.304 517 G C -1.377 173.562 174.900 0.065 0.000 1.175 517 G CA -0.525 44.576 45.100 0.002 0.000 0.907 517 G HN -0.113 nan 8.290 nan 0.000 0.509 518 P HA 0.082 nan 4.420 nan 0.000 0.245 518 P C -0.288 177.053 177.300 0.069 0.000 1.203 518 P CA 0.153 63.310 63.100 0.096 0.000 0.792 518 P CB 0.442 32.179 31.700 0.060 0.000 0.997 519 D N 1.270 121.716 120.400 0.076 0.000 2.389 519 D HA 0.110 4.981 4.640 0.386 0.000 0.247 519 D C 0.677 176.977 176.300 0.001 0.000 1.128 519 D CA -0.130 53.872 54.000 0.002 0.000 0.884 519 D CB 1.404 42.224 40.800 0.032 0.000 1.194 519 D HN 0.089 nan 8.370 nan 0.000 0.441 520 L N 1.440 122.593 121.223 -0.117 0.000 2.453 520 L HA 0.083 4.655 4.340 0.386 0.000 0.272 520 L C 0.033 176.880 176.870 -0.039 0.000 1.182 520 L CA -0.184 54.595 54.840 -0.102 0.000 0.858 520 L CB 0.527 42.488 42.059 -0.163 0.000 1.120 520 L HN 0.055 nan 8.230 nan 0.000 0.474 521 V N 3.696 123.652 119.914 0.070 0.000 2.407 521 V HA 0.270 4.622 4.120 0.386 0.000 0.291 521 V C -0.028 176.120 176.094 0.090 0.000 1.018 521 V CA -0.756 61.642 62.300 0.164 0.000 0.842 521 V CB 1.336 33.353 31.823 0.323 0.000 0.996 521 V HN 0.926 nan 8.190 nan 0.000 0.426 522 N N 4.013 122.748 118.700 0.058 0.000 2.754 522 N HA -0.217 4.755 4.740 0.386 0.000 0.248 522 N C 1.146 176.660 175.510 0.006 0.000 1.093 522 N CA 1.490 54.560 53.050 0.034 0.000 0.699 522 N CB -1.277 37.233 38.487 0.038 0.000 1.016 522 N HN 1.560 nan 8.380 nan 0.000 0.552 523 G N -1.953 106.836 108.800 -0.020 0.000 2.225 523 G HA2 -0.294 3.898 3.960 0.386 0.000 0.254 523 G HA3 -0.294 3.898 3.960 0.386 0.000 0.254 523 G C 0.033 174.913 174.900 -0.034 0.000 0.988 523 G CA 0.713 45.791 45.100 -0.036 0.000 0.625 523 G HN 0.855 nan 8.290 nan 0.000 0.527 524 S N -0.916 114.781 115.700 -0.005 0.000 2.607 524 S HA 0.639 5.340 4.470 0.386 0.000 0.303 524 S C -0.004 174.622 174.600 0.042 0.000 1.086 524 S CA -0.390 57.820 58.200 0.016 0.000 0.995 524 S CB 1.042 64.268 63.200 0.043 0.000 1.084 524 S HN 0.451 nan 8.310 nan 0.000 0.507 525 H N 1.418 120.488 119.070 0.001 0.000 2.871 525 H HA 0.138 4.929 4.556 0.392 0.000 0.355 525 H C 0.383 175.718 175.328 0.012 0.000 1.092 525 H CA 0.182 56.230 56.048 0.001 0.000 1.420 525 H CB 0.513 30.268 29.762 -0.012 0.000 1.400 525 H HN 0.531 nan 8.280 nan 0.000 0.604 526 Q N 2.667 122.604 119.800 0.228 0.000 2.352 526 Q HA 0.088 4.659 4.340 0.386 0.000 0.260 526 Q C -0.245 175.753 176.000 -0.003 0.000 0.976 526 Q CA -0.079 55.781 55.803 0.094 0.000 0.881 526 Q CB 0.972 29.744 28.738 0.057 0.000 1.235 526 Q HN 0.455 nan 8.270 nan 0.000 0.419 527 K N 1.323 121.708 120.400 -0.024 0.000 2.326 527 K HA 0.078 4.629 4.320 0.386 0.000 0.275 527 K C 0.164 176.673 176.600 -0.151 0.000 1.018 527 K CA -0.061 56.185 56.287 -0.069 0.000 0.962 527 K CB 0.640 33.122 32.500 -0.029 0.000 0.953 527 K HN 0.632 nan 8.250 nan 0.000 0.475 528 T N -0.941 113.517 114.554 -0.160 0.000 2.788 528 T HA 0.161 4.743 4.350 0.386 0.000 0.280 528 T C 1.216 175.798 174.700 -0.196 0.000 0.984 528 T CA -0.382 61.587 62.100 -0.219 0.000 0.972 528 T CB 0.223 69.012 68.868 -0.132 0.000 1.039 528 T HN 0.414 nan 8.240 nan 0.000 0.530 529 F N 0.133 120.028 119.950 -0.092 0.000 2.161 529 F HA -0.047 4.482 4.527 0.002 0.000 0.300 529 F C 2.830 178.566 175.800 -0.106 0.000 1.089 529 F CA 1.678 59.607 58.000 -0.119 0.000 1.282 529 F CB -0.211 38.697 39.000 -0.153 0.000 1.010 529 F HN 0.766 nan 8.300 nan 0.000 0.485 530 E N 0.671 120.918 120.200 0.077 0.000 2.152 530 E HA -0.190 4.391 4.350 0.386 0.000 0.192 530 E C 1.641 178.222 176.600 -0.031 0.000 0.983 530 E CA 1.164 57.571 56.400 0.011 0.000 0.818 530 E CB -0.029 29.669 29.700 -0.005 0.000 0.758 530 E HN 0.479 nan 8.360 nan 0.000 0.467 531 E N -0.045 120.128 120.200 -0.045 0.000 2.371 531 E HA -0.054 4.528 4.350 0.386 0.000 0.194 531 E C 1.611 178.186 176.600 -0.042 0.000 1.012 531 E CA 0.167 56.531 56.400 -0.060 0.000 0.860 531 E CB 0.202 29.861 29.700 -0.067 0.000 0.811 531 E HN 0.215 nan 8.360 nan 0.000 0.502 532 I N 0.358 120.913 120.570 -0.025 0.000 3.226 532 I HA -0.055 4.346 4.170 0.386 0.000 0.277 532 I C 1.512 177.632 176.117 0.005 0.000 1.243 532 I CA 0.337 61.635 61.300 -0.005 0.000 1.459 532 I CB 0.207 38.206 38.000 -0.003 0.000 1.093 532 I HN 0.079 nan 8.210 nan 0.000 0.453 533 L N 1.817 123.038 121.223 -0.004 0.000 1.989 533 L HA -0.070 4.501 4.340 0.386 0.000 0.211 533 L C -0.476 176.393 176.870 -0.001 0.000 1.071 533 L CA 2.393 57.228 54.840 -0.007 0.000 0.749 533 L CB -1.901 40.146 42.059 -0.020 0.000 0.890 533 L HN 0.124 nan 8.230 nan 0.000 0.431 534 P HA -0.263 nan 4.420 nan 0.000 0.216 534 P C 1.536 178.868 177.300 0.053 0.000 1.167 534 P CA 1.949 65.058 63.100 0.015 0.000 0.914 534 P CB -0.026 31.669 31.700 -0.008 0.000 0.793 535 E N -0.560 119.677 120.200 0.062 0.000 2.070 535 E HA -0.209 4.373 4.350 0.386 0.000 0.197 535 E C 1.955 178.624 176.600 0.115 0.000 1.004 535 E CA 1.267 57.735 56.400 0.112 0.000 0.805 535 E CB -0.597 29.153 29.700 0.083 0.000 0.744 535 E HN 0.099 nan 8.360 nan 0.000 0.451 536 I N 0.795 121.403 120.570 0.063 0.000 2.091 536 I HA -0.351 4.050 4.170 0.386 0.000 0.239 536 I C 2.547 178.681 176.117 0.028 0.000 1.061 536 I CA 1.418 62.740 61.300 0.036 0.000 1.317 536 I CB -0.412 37.592 38.000 0.006 0.000 1.031 536 I HN 0.242 nan 8.210 nan 0.000 0.401 537 I N 0.550 121.130 120.570 0.016 0.000 2.179 537 I HA -0.302 4.099 4.170 0.386 0.000 0.242 537 I C 2.503 178.612 176.117 -0.015 0.000 1.088 537 I CA 1.655 62.954 61.300 -0.001 0.000 1.357 537 I CB -0.265 37.736 38.000 0.001 0.000 1.051 537 I HN 0.200 nan 8.210 nan 0.000 0.409 538 I N 0.095 120.668 120.570 0.005 0.000 2.202 538 I HA -0.245 4.156 4.170 0.386 0.000 0.242 538 I C 2.626 178.668 176.117 -0.125 0.000 1.091 538 I CA 1.207 62.470 61.300 -0.062 0.000 1.368 538 I CB -0.385 37.623 38.000 0.013 0.000 1.058 538 I HN 0.158 nan 8.210 nan 0.000 0.410 539 S N 0.881 116.645 115.700 0.108 0.000 2.374 539 S HA -0.229 4.473 4.470 0.386 0.000 0.227 539 S C 1.928 176.582 174.600 0.089 0.000 1.037 539 S CA 1.449 59.813 58.200 0.273 0.000 1.024 539 S CB -0.289 63.192 63.200 0.468 0.000 0.861 539 S HN 0.380 nan 8.310 nan 0.000 0.456 540 K N 0.889 121.300 120.400 0.018 0.000 2.009 540 K HA -0.088 4.464 4.320 0.386 0.000 0.210 540 K C 2.285 178.834 176.600 -0.084 0.000 1.049 540 K CA 1.269 57.539 56.287 -0.028 0.000 0.929 540 K CB -0.105 32.374 32.500 -0.034 0.000 0.714 540 K HN 0.205 nan 8.250 nan 0.000 0.440 541 E N 0.778 120.896 120.200 -0.137 0.000 2.106 541 E HA -0.121 4.461 4.350 0.386 0.000 0.192 541 E C 2.071 178.502 176.600 -0.282 0.000 0.984 541 E CA 0.961 57.252 56.400 -0.181 0.000 0.806 541 E CB -0.076 29.509 29.700 -0.192 0.000 0.750 541 E HN 0.307 nan 8.360 nan 0.000 0.458 542 L N 0.564 121.524 121.223 -0.439 0.000 2.291 542 L HA -0.064 4.508 4.340 0.386 0.000 0.214 542 L C 2.568 179.263 176.870 -0.292 0.000 1.120 542 L CA 0.621 55.068 54.840 -0.655 0.000 0.799 542 L CB -0.267 41.034 42.059 -1.264 0.000 0.925 542 L HN 0.051 nan 8.230 nan 0.000 0.446 543 S N 0.345 115.972 115.700 -0.121 0.000 2.383 543 S HA -0.083 4.619 4.470 0.386 0.000 0.227 543 S C 1.939 176.535 174.600 -0.007 0.000 1.026 543 S CA 0.904 59.112 58.200 0.014 0.000 0.981 543 S CB -0.134 63.106 63.200 0.066 0.000 0.818 543 S HN 0.356 nan 8.310 nan 0.000 0.472 544 L N 1.302 122.496 121.223 -0.048 0.000 2.353 544 L HA -0.022 4.550 4.340 0.386 0.000 0.220 544 L C 2.171 179.022 176.870 -0.031 0.000 1.133 544 L CA 0.502 55.321 54.840 -0.036 0.000 0.798 544 L CB -0.570 41.459 42.059 -0.051 0.000 0.922 544 L HN 0.339 nan 8.230 nan 0.000 0.445 545 L N -0.104 121.088 121.223 -0.052 0.000 2.187 545 L HA -0.222 4.350 4.340 0.386 0.000 0.213 545 L C 2.776 179.667 176.870 0.034 0.000 1.100 545 L CA 1.548 56.377 54.840 -0.018 0.000 0.765 545 L CB -0.567 41.480 42.059 -0.020 0.000 0.904 545 L HN 0.450 nan 8.230 nan 0.000 0.437 546 S N -1.031 114.696 115.700 0.045 0.000 2.481 546 S HA -0.046 4.656 4.470 0.386 0.000 0.231 546 S C 1.596 176.219 174.600 0.038 0.000 0.996 546 S CA 0.776 59.009 58.200 0.056 0.000 0.942 546 S CB -0.137 63.100 63.200 0.062 0.000 0.768 546 S HN 0.425 nan 8.310 nan 0.000 0.520 547 G N 0.262 109.076 108.800 0.024 0.000 3.377 547 G HA2 0.302 4.494 3.960 0.386 0.000 0.257 547 G HA3 0.302 4.494 3.960 0.386 0.000 0.257 547 G C 0.152 175.057 174.900 0.009 0.000 1.038 547 G CA -0.375 44.734 45.100 0.015 0.000 0.809 547 G HN 0.256 nan 8.290 nan 0.000 0.526 548 E N -0.148 120.059 120.200 0.011 0.000 2.322 548 E HA 0.416 4.998 4.350 0.386 0.000 0.257 548 E C 0.844 177.452 176.600 0.014 0.000 1.155 548 E CA -0.464 55.940 56.400 0.008 0.000 0.936 548 E CB 1.916 31.618 29.700 0.003 0.000 1.130 548 E HN -0.065 nan 8.360 nan 0.000 0.465 549 V N -0.443 119.478 119.914 0.012 0.000 2.635 549 V HA -0.112 4.239 4.120 0.386 0.000 0.233 549 V C 2.125 178.230 176.094 0.019 0.000 1.097 549 V CA 0.574 62.881 62.300 0.011 0.000 1.134 549 V CB -0.371 31.456 31.823 0.005 0.000 0.841 549 V HN 0.713 nan 8.190 nan 0.000 0.496 550 C N 0.427 119.740 119.300 0.021 0.000 2.453 550 C HA 0.021 4.713 4.460 0.386 0.000 0.277 550 C C 1.140 176.159 174.990 0.049 0.000 1.262 550 C CA 0.393 59.428 59.018 0.029 0.000 1.718 550 C CB -0.992 26.764 27.740 0.026 0.000 2.031 550 C HN 0.544 nan 8.230 nan 0.000 0.480 551 N N 1.239 119.969 118.700 0.050 0.000 2.476 551 N HA 0.392 5.364 4.740 0.386 0.000 0.257 551 N C -0.679 174.875 175.510 0.073 0.000 0.970 551 N CA 0.086 53.181 53.050 0.074 0.000 0.938 551 N CB 1.038 39.566 38.487 0.068 0.000 1.144 551 N HN 0.497 nan 8.380 nan 0.000 0.500 552 R N 1.040 121.604 120.500 0.106 0.000 2.574 552 R HA 0.532 5.103 4.340 0.386 0.000 0.288 552 R C -1.442 174.949 176.300 0.151 0.000 1.004 552 R CA -0.404 55.756 56.100 0.101 0.000 0.895 552 R CB 1.805 32.150 30.300 0.075 0.000 1.191 552 R HN 0.475 nan 8.270 nan 0.000 0.444 553 T N 1.220 115.855 114.554 0.135 0.000 2.942 553 T HA 0.223 4.805 4.350 0.386 0.000 0.327 553 T C -0.625 174.144 174.700 0.115 0.000 1.360 553 T CA -0.533 61.650 62.100 0.138 0.000 1.055 553 T CB 1.754 70.701 68.868 0.131 0.000 1.261 553 T HN 0.732 nan 8.240 nan 0.000 0.485 554 E N 1.940 122.186 120.200 0.076 0.000 2.501 554 E HA 0.224 4.806 4.350 0.386 0.000 0.200 554 E C 1.610 178.213 176.600 0.005 0.000 1.016 554 E CA -0.127 56.308 56.400 0.059 0.000 0.921 554 E CB 0.295 30.025 29.700 0.049 0.000 1.034 554 E HN 0.770 nan 8.360 nan 0.000 0.468 555 G N 0.560 109.317 108.800 -0.072 0.000 2.848 555 G HA2 -0.030 4.162 3.960 0.386 0.000 0.208 555 G HA3 -0.030 4.162 3.960 0.386 0.000 0.208 555 G C 0.198 174.830 174.900 -0.448 0.000 1.152 555 G CA 0.075 45.015 45.100 -0.267 0.000 0.789 555 G HN 0.003 nan 8.290 nan 0.000 0.531 556 F N -0.927 119.014 119.950 -0.014 0.000 2.450 556 F HA 0.561 5.320 4.527 0.387 0.000 0.328 556 F C 0.292 176.118 175.800 0.043 0.000 1.068 556 F CA -1.568 56.447 58.000 0.026 0.000 1.007 556 F CB 1.194 40.164 39.000 -0.051 0.000 1.251 556 F HN -0.220 nan 8.300 nan 0.000 0.492 557 I N 1.381 122.123 120.570 0.288 0.000 2.529 557 I HA 0.344 4.746 4.170 0.386 0.000 0.284 557 I C 0.569 176.838 176.117 0.252 0.000 1.082 557 I CA 0.037 61.429 61.300 0.154 0.000 1.406 557 I CB 0.338 38.299 38.000 -0.065 0.000 1.405 557 I HN 0.560 nan 8.210 nan 0.000 0.548 558 G N 7.012 115.940 108.800 0.215 0.000 2.442 558 G HA2 0.413 4.605 3.960 0.386 0.000 0.249 558 G HA3 0.413 4.605 3.960 0.386 0.000 0.249 558 G C -1.081 174.000 174.900 0.301 0.000 1.263 558 G CA -0.475 44.749 45.100 0.206 0.000 0.846 558 G HN 0.647 nan 8.290 nan 0.000 0.555 559 L N 1.787 123.137 121.223 0.211 0.000 2.313 559 L HA 0.448 5.020 4.340 0.386 0.000 0.283 559 L C 0.735 177.616 176.870 0.019 0.000 1.013 559 L CA -0.809 54.095 54.840 0.107 0.000 0.816 559 L CB 1.593 43.678 42.059 0.044 0.000 1.236 559 L HN 0.460 nan 8.230 nan 0.000 0.419 560 N N 1.397 120.086 118.700 -0.019 0.000 2.220 560 N HA 0.069 5.041 4.740 0.386 0.000 0.182 560 N C -0.316 175.153 175.510 -0.068 0.000 1.023 560 N CA 1.024 54.063 53.050 -0.019 0.000 0.856 560 N CB 0.089 38.578 38.487 0.004 0.000 0.997 560 N HN 0.741 nan 8.380 nan 0.000 0.429 561 S N -1.724 113.888 115.700 -0.147 0.000 2.595 561 S HA 0.484 5.185 4.470 0.386 0.000 0.270 561 S C -1.361 173.028 174.600 -0.352 0.000 1.145 561 S CA -0.994 57.062 58.200 -0.242 0.000 0.825 561 S CB 2.041 65.112 63.200 -0.215 0.000 1.107 561 S HN -0.061 nan 8.310 nan 0.000 0.461 562 V N 1.516 121.144 119.914 -0.476 0.000 2.569 562 V HA 0.729 5.081 4.120 0.386 0.000 0.301 562 V C -1.822 173.981 176.094 -0.486 0.000 1.044 562 V CA -0.105 61.964 62.300 -0.385 0.000 0.874 562 V CB 1.283 32.972 31.823 -0.223 0.000 1.002 562 V HN 1.083 nan 8.190 nan 0.000 0.424 563 H N 4.151 123.211 119.070 -0.018 0.000 2.747 563 H HA 0.580 5.366 4.556 0.382 0.000 0.371 563 H C -0.733 174.598 175.328 0.004 0.000 1.161 563 H CA -0.514 55.533 56.048 -0.001 0.000 1.167 563 H CB 1.897 31.660 29.762 0.002 0.000 1.732 563 H HN 0.815 nan 8.280 nan 0.000 0.544 564 C N 3.740 123.152 119.300 0.186 0.000 2.246 564 C HA 0.619 5.310 4.460 0.386 0.000 0.329 564 C C -0.290 174.741 174.990 0.067 0.000 1.221 564 C CA -0.180 58.932 59.018 0.158 0.000 1.697 564 C CB -1.325 26.582 27.740 0.279 0.000 2.312 564 C HN 0.545 nan 8.230 nan 0.000 0.509 565 V N 6.135 126.028 119.914 -0.035 0.000 2.715 565 V HA 0.568 4.919 4.120 0.386 0.000 0.310 565 V C -0.412 175.584 176.094 -0.164 0.000 1.054 565 V CA -0.333 61.829 62.300 -0.229 0.000 0.928 565 V CB 1.957 33.455 31.823 -0.542 0.000 1.007 565 V HN 0.876 nan 8.190 nan 0.000 0.437 566 Q N 2.053 121.761 119.800 -0.154 0.000 2.304 566 Q HA 0.682 5.254 4.340 0.386 0.000 0.270 566 Q C -0.517 175.547 176.000 0.107 0.000 1.035 566 Q CA 0.073 55.882 55.803 0.011 0.000 0.781 566 Q CB 2.045 30.795 28.738 0.020 0.000 1.261 566 Q HN 1.124 nan 8.270 nan 0.000 0.444 567 G N 1.156 110.117 108.800 0.268 0.000 2.361 567 G HA2 0.096 4.288 3.960 0.386 0.000 0.305 567 G HA3 0.096 4.288 3.960 0.386 0.000 0.305 567 G C -1.031 174.172 174.900 0.505 0.000 1.367 567 G CA -0.351 44.964 45.100 0.359 0.000 0.951 567 G HN 0.763 nan 8.290 nan 0.000 0.615 568 S N -0.924 114.986 115.700 0.350 0.000 2.608 568 S HA 0.499 5.200 4.470 0.386 0.000 0.261 568 S C 0.067 174.785 174.600 0.197 0.000 1.314 568 S CA -0.342 58.062 58.200 0.339 0.000 0.992 568 S CB 0.851 64.172 63.200 0.201 0.000 0.935 568 S HN 0.866 nan 8.310 nan 0.000 0.564 569 Y N 2.231 122.544 120.300 0.022 0.000 2.544 569 Y HA 0.255 5.035 4.550 0.382 0.000 0.330 569 Y C -2.113 173.536 175.900 -0.418 0.000 1.136 569 Y CA -1.406 56.498 58.100 -0.327 0.000 1.417 569 Y CB -0.095 38.295 38.460 -0.115 0.000 1.229 569 Y HN 0.500 nan 8.280 nan 0.000 0.532 570 P HA -0.046 nan 4.420 nan 0.000 0.261 570 P C -2.091 175.046 177.300 -0.272 0.000 1.183 570 P CA -0.624 62.143 63.100 -0.555 0.000 0.761 570 P CB 0.533 31.779 31.700 -0.757 0.000 0.785 571 P HA -0.145 nan 4.420 nan 0.000 0.218 571 P C 1.221 178.490 177.300 -0.051 0.000 1.146 571 P CA 1.219 64.284 63.100 -0.058 0.000 0.813 571 P CB -0.075 31.599 31.700 -0.043 0.000 0.778 572 L N -1.845 119.311 121.223 -0.111 0.000 2.156 572 L HA -0.104 4.468 4.340 0.386 0.000 0.208 572 L C 2.356 179.163 176.870 -0.105 0.000 1.095 572 L CA 0.997 55.778 54.840 -0.097 0.000 0.770 572 L CB -0.655 41.326 42.059 -0.129 0.000 0.914 572 L HN -0.033 nan 8.230 nan 0.000 0.439 573 L N -0.845 120.249 121.223 -0.215 0.000 2.056 573 L HA -0.217 4.355 4.340 0.386 0.000 0.207 573 L C 2.471 179.468 176.870 0.211 0.000 1.078 573 L CA 1.129 55.832 54.840 -0.229 0.000 0.749 573 L CB -0.445 41.238 42.059 -0.628 0.000 0.901 573 L HN 0.258 nan 8.230 nan 0.000 0.433 574 L N 0.154 121.505 121.223 0.213 0.000 2.042 574 L HA -0.272 4.300 4.340 0.386 0.000 0.210 574 L C 2.726 179.765 176.870 0.283 0.000 1.076 574 L CA 1.476 56.469 54.840 0.254 0.000 0.749 574 L CB -0.440 41.691 42.059 0.120 0.000 0.893 574 L HN 0.269 nan 8.230 nan 0.000 0.432 575 K N 0.265 120.775 120.400 0.183 0.000 2.009 575 K HA -0.218 4.334 4.320 0.386 0.000 0.210 575 K C 2.116 178.865 176.600 0.249 0.000 1.049 575 K CA 1.569 57.963 56.287 0.179 0.000 0.929 575 K CB -0.197 32.361 32.500 0.097 0.000 0.714 575 K HN 0.249 nan 8.250 nan 0.000 0.440 576 A N 0.302 123.274 122.820 0.253 0.000 1.908 576 A HA -0.197 4.354 4.320 0.386 0.000 0.218 576 A C 2.002 179.841 177.584 0.426 0.000 1.181 576 A CA 1.555 53.787 52.037 0.325 0.000 0.627 576 A CB -1.204 18.009 19.000 0.355 0.000 0.818 576 A HN 0.733 nan 8.150 nan 0.000 0.445 577 W N 1.081 122.587 121.300 0.344 0.000 2.338 577 W HA -0.200 4.692 4.660 0.387 0.000 0.304 577 W C 1.483 178.123 176.519 0.202 0.000 1.212 577 W CA 1.972 59.465 57.345 0.246 0.000 1.264 577 W CB 0.006 29.590 29.460 0.208 0.000 1.142 577 W HN 0.384 nan 8.180 nan 0.000 0.512 578 D N -1.842 118.854 120.400 0.494 0.000 2.117 578 D HA -0.227 4.645 4.640 0.386 0.000 0.198 578 D C 1.730 178.133 176.300 0.172 0.000 0.982 578 D CA 1.933 56.142 54.000 0.350 0.000 0.828 578 D CB -0.802 40.174 40.800 0.294 0.000 0.967 578 D HN 0.324 nan 8.370 nan 0.000 0.464 579 H N -0.612 118.528 119.070 0.116 0.000 2.290 579 H HA -0.204 4.583 4.556 0.386 0.000 0.298 579 H C 2.087 177.427 175.328 0.020 0.000 1.087 579 H CA 2.002 58.089 56.048 0.065 0.000 1.291 579 H CB -0.479 29.329 29.762 0.078 0.000 1.369 579 H HN 0.174 nan 8.280 nan 0.000 0.492 580 Y N 0.824 121.096 120.300 -0.046 0.000 2.114 580 Y HA -0.322 4.461 4.550 0.388 0.000 0.282 580 Y C 2.534 178.249 175.900 -0.308 0.000 1.165 580 Y CA 1.946 59.938 58.100 -0.180 0.000 1.148 580 Y CB -0.521 37.791 38.460 -0.248 0.000 0.972 580 Y HN 0.324 nan 8.280 nan 0.000 0.504 581 N N -0.232 118.354 118.700 -0.190 0.000 2.205 581 N HA -0.172 4.799 4.740 0.386 0.000 0.186 581 N C 1.600 176.992 175.510 -0.197 0.000 1.015 581 N CA 1.794 54.685 53.050 -0.266 0.000 0.862 581 N CB -0.358 37.937 38.487 -0.319 0.000 0.986 581 N HN 0.369 nan 8.380 nan 0.000 0.429 582 S N -1.896 113.683 115.700 -0.201 0.000 2.470 582 S HA -0.024 4.678 4.470 0.386 0.000 0.225 582 S C 1.684 176.135 174.600 -0.249 0.000 1.006 582 S CA 1.304 59.388 58.200 -0.192 0.000 0.934 582 S CB -0.013 63.074 63.200 -0.189 0.000 0.778 582 S HN 0.745 nan 8.310 nan 0.000 0.517 583 T N -1.031 113.318 114.554 -0.342 0.000 2.987 583 T HA 0.304 4.885 4.350 0.386 0.000 0.248 583 T C 1.409 175.904 174.700 -0.341 0.000 0.997 583 T CA -0.196 61.707 62.100 -0.329 0.000 1.013 583 T CB 0.061 68.704 68.868 -0.374 0.000 1.077 583 T HN 0.139 nan 8.240 nan 0.000 0.483 584 K N 0.834 120.925 120.400 -0.516 0.000 2.399 584 K HA 0.482 5.034 4.320 0.386 0.000 0.196 584 K C 0.692 177.048 176.600 -0.407 0.000 1.117 584 K CA 0.394 56.346 56.287 -0.558 0.000 0.965 584 K CB 0.918 32.829 32.500 -0.981 0.000 0.983 584 K HN 0.537 nan 8.250 nan 0.000 0.531 585 G N 2.012 110.585 108.800 -0.378 0.000 3.039 585 G HA2 -0.179 4.013 3.960 0.386 0.000 0.686 585 G HA3 -0.179 4.013 3.960 0.386 0.000 0.686 585 G C -0.783 174.051 174.900 -0.110 0.000 1.066 585 G CA -0.337 44.647 45.100 -0.194 0.000 0.774 585 G HN 0.082 nan 8.290 nan 0.000 0.591 586 S N 0.782 116.443 115.700 -0.065 0.000 2.509 586 S HA 0.775 5.477 4.470 0.386 0.000 0.297 586 S C 1.159 175.801 174.600 0.070 0.000 1.118 586 S CA 0.597 58.799 58.200 0.002 0.000 1.074 586 S CB 1.520 64.571 63.200 -0.248 0.000 1.038 586 S HN 2.140 nan 8.310 nan 0.000 0.498 587 A N 4.162 127.031 122.820 0.083 0.000 2.275 587 A HA 0.324 4.875 4.320 0.386 0.000 0.212 587 A C 0.484 178.138 177.584 0.117 0.000 1.201 587 A CA -0.034 52.052 52.037 0.081 0.000 0.843 587 A CB -0.344 18.687 19.000 0.052 0.000 0.873 587 A HN 0.682 nan 8.150 nan 0.000 0.492 588 N N 0.914 119.742 118.700 0.214 0.000 2.472 588 N HA 0.293 5.264 4.740 0.386 0.000 0.289 588 N C -1.025 174.676 175.510 0.318 0.000 1.156 588 N CA -0.660 52.549 53.050 0.266 0.000 0.940 588 N CB 0.750 39.448 38.487 0.353 0.000 1.200 588 N HN 0.156 nan 8.380 nan 0.000 0.511 589 D N 0.372 120.856 120.400 0.141 0.000 2.382 589 D HA -0.007 4.865 4.640 0.386 0.000 0.240 589 D C 0.479 176.596 176.300 -0.306 0.000 1.146 589 D CA 0.203 54.210 54.000 0.012 0.000 0.897 589 D CB 1.008 41.831 40.800 0.037 0.000 1.197 589 D HN 0.259 nan 8.370 nan 0.000 0.432 590 R N 2.173 122.312 120.500 -0.602 0.000 2.316 590 R HA 0.107 4.679 4.340 0.386 0.000 0.314 590 R C -1.925 173.908 176.300 -0.779 0.000 1.069 590 R CA -1.142 54.195 56.100 -1.272 0.000 0.959 590 R CB 0.561 30.365 30.300 -0.826 0.000 0.987 590 R HN 0.154 nan 8.270 nan 0.000 0.446 591 P HA 0.036 nan 4.420 nan 0.000 0.238 591 P C -1.063 175.768 177.300 -0.782 0.000 1.714 591 P CA 0.081 62.635 63.100 -0.911 0.000 0.908 591 P CB -0.028 31.052 31.700 -1.033 0.000 1.893 592 D N -1.243 118.773 120.400 -0.639 0.000 2.402 592 D HA -0.017 4.854 4.640 0.386 0.000 0.216 592 D C 0.637 176.787 176.300 -0.249 0.000 1.128 592 D CA -0.422 53.392 54.000 -0.311 0.000 0.833 592 D CB -0.907 39.794 40.800 -0.165 0.000 0.971 592 D HN 0.280 nan 8.370 nan 0.000 0.503 593 F N -1.687 118.024 119.950 -0.399 0.000 2.661 593 F HA 0.475 5.232 4.527 0.382 0.000 0.306 593 F C -0.350 175.292 175.800 -0.263 0.000 1.094 593 F CA -1.399 56.404 58.000 -0.328 0.000 1.254 593 F CB -0.425 38.344 39.000 -0.385 0.000 1.040 593 F HN -0.350 nan 8.300 nan 0.000 0.562 594 F N 2.333 122.172 119.950 -0.185 0.000 2.456 594 F HA 0.450 5.209 4.527 0.387 0.000 0.358 594 F C 0.837 176.687 175.800 0.083 0.000 1.095 594 F CA -0.705 57.288 58.000 -0.012 0.000 1.216 594 F CB 0.576 39.622 39.000 0.078 0.000 1.125 594 F HN -0.165 nan 8.300 nan 0.000 0.549 595 K N 1.507 122.072 120.400 0.275 0.000 2.127 595 K HA 0.113 4.665 4.320 0.386 0.000 0.240 595 K C 0.873 177.592 176.600 0.198 0.000 1.024 595 K CA -0.350 56.050 56.287 0.188 0.000 0.918 595 K CB 0.468 33.049 32.500 0.136 0.000 1.108 595 K HN 0.627 nan 8.250 nan 0.000 0.485 596 D N 0.029 120.519 120.400 0.151 0.000 2.349 596 D HA -0.118 4.754 4.640 0.386 0.000 0.224 596 D C 0.134 176.511 176.300 0.128 0.000 1.029 596 D CA 0.416 54.507 54.000 0.153 0.000 0.879 596 D CB -0.001 40.871 40.800 0.121 0.000 0.906 596 D HN 0.575 nan 8.370 nan 0.000 0.528 597 D N -0.392 120.073 120.400 0.108 0.000 2.328 597 D HA -0.047 4.825 4.640 0.386 0.000 0.221 597 D C 0.557 176.895 176.300 0.064 0.000 1.072 597 D CA -0.268 53.781 54.000 0.081 0.000 0.850 597 D CB -0.394 40.446 40.800 0.066 0.000 0.922 597 D HN 0.124 nan 8.370 nan 0.000 0.516 598 Q N 0.954 120.801 119.800 0.077 0.000 2.313 598 Q HA 0.290 4.861 4.340 0.386 0.000 0.266 598 Q C -0.712 175.190 176.000 -0.164 0.000 0.989 598 Q CA -0.126 55.645 55.803 -0.052 0.000 0.890 598 Q CB 0.766 29.489 28.738 -0.024 0.000 1.200 598 Q HN 0.222 nan 8.270 nan 0.000 0.396 599 L N 4.906 125.953 121.223 -0.293 0.000 2.307 599 L HA 0.546 5.117 4.340 0.386 0.000 0.282 599 L C -0.647 175.929 176.870 -0.490 0.000 1.051 599 L CA -0.598 54.100 54.840 -0.235 0.000 0.804 599 L CB 0.657 42.661 42.059 -0.091 0.000 1.197 599 L HN 0.649 nan 8.230 nan 0.000 0.431 600 F N 2.321 122.185 119.950 -0.144 0.000 2.576 600 F HA 0.509 5.274 4.527 0.397 0.000 0.313 600 F C 0.009 175.758 175.800 -0.084 0.000 1.078 600 F CA -0.881 57.042 58.000 -0.129 0.000 0.921 600 F CB 1.952 40.846 39.000 -0.177 0.000 1.232 600 F HN 0.117 nan 8.300 nan 0.000 0.459 601 I N 3.308 123.979 120.570 0.169 0.000 2.353 601 I HA 0.325 4.727 4.170 0.386 0.000 0.293 601 I C -0.447 175.746 176.117 0.126 0.000 0.992 601 I CA -0.634 60.734 61.300 0.115 0.000 1.268 601 I CB 1.276 39.325 38.000 0.082 0.000 1.387 601 I HN 0.198 nan 8.210 nan 0.000 0.478 602 V N 7.774 127.728 119.914 0.066 0.000 2.334 602 V HA 0.359 4.711 4.120 0.386 0.000 0.281 602 V C -0.043 176.034 176.094 -0.028 0.000 1.016 602 V CA -0.589 61.744 62.300 0.055 0.000 0.832 602 V CB 1.625 33.472 31.823 0.041 0.000 0.999 602 V HN 0.412 nan 8.190 nan 0.000 0.439 603 L N 4.442 125.618 121.223 -0.077 0.000 2.272 603 L HA 0.516 5.088 4.340 0.386 0.000 0.289 603 L C 0.337 176.957 176.870 -0.418 0.000 1.032 603 L CA 0.069 54.696 54.840 -0.356 0.000 0.810 603 L CB 1.253 42.977 42.059 -0.557 0.000 1.205 603 L HN 0.636 nan 8.230 nan 0.000 0.422 604 E N 3.390 123.357 120.200 -0.387 0.000 2.081 604 E HA 0.366 4.948 4.350 0.386 0.000 0.281 604 E C -1.268 175.183 176.600 -0.248 0.000 0.986 604 E CA -0.511 55.770 56.400 -0.200 0.000 0.796 604 E CB 0.567 30.233 29.700 -0.058 0.000 1.085 604 E HN 0.305 nan 8.360 nan 0.000 0.398 605 F N 1.992 121.990 119.950 0.081 0.000 2.483 605 F HA 0.277 5.036 4.527 0.387 0.000 0.329 605 F C 0.972 176.835 175.800 0.104 0.000 1.064 605 F CA -0.836 57.213 58.000 0.082 0.000 0.986 605 F CB 1.043 40.088 39.000 0.075 0.000 1.218 605 F HN 0.378 nan 8.300 nan 0.000 0.484 606 E N 0.823 121.215 120.200 0.319 0.000 2.422 606 E HA -0.009 4.572 4.350 0.386 0.000 0.260 606 E C -1.035 175.729 176.600 0.273 0.000 1.108 606 E CA -0.156 56.386 56.400 0.237 0.000 0.943 606 E CB 0.548 30.348 29.700 0.168 0.000 0.961 606 E HN 0.363 nan 8.360 nan 0.000 0.443 607 F N 0.953 120.964 119.950 0.102 0.000 2.424 607 F HA 0.341 5.099 4.527 0.385 0.000 0.356 607 F C 0.983 176.811 175.800 0.047 0.000 1.110 607 F CA -0.553 57.493 58.000 0.076 0.000 1.161 607 F CB 0.949 39.990 39.000 0.068 0.000 1.115 607 F HN 0.413 nan 8.300 nan 0.000 0.507 608 G N 3.147 111.639 108.800 -0.513 0.000 2.939 608 G HA2 0.419 4.611 3.960 0.386 0.000 0.210 608 G HA3 0.419 4.611 3.960 0.386 0.000 0.210 608 G C 0.693 175.195 174.900 -0.662 0.000 1.160 608 G CA 0.373 45.203 45.100 -0.450 0.000 0.770 608 G HN 1.409 nan 8.290 nan 0.000 0.543 609 G N -0.098 107.862 108.800 -1.401 0.000 2.464 609 G HA2 -0.139 4.053 3.960 0.386 0.000 0.216 609 G HA3 -0.139 4.053 3.960 0.386 0.000 0.216 609 G C -0.648 173.949 174.900 -0.505 0.000 1.186 609 G CA -0.294 44.251 45.100 -0.925 0.000 1.010 609 G HN 0.348 nan 8.290 nan 0.000 0.585 610 I N 2.187 122.636 120.570 -0.201 0.000 2.603 610 I HA 0.409 4.810 4.170 0.386 0.000 0.300 610 I C 0.030 176.088 176.117 -0.098 0.000 1.017 610 I CA -0.357 60.896 61.300 -0.078 0.000 1.098 610 I CB 1.482 39.473 38.000 -0.015 0.000 1.279 610 I HN 0.884 nan 8.210 nan 0.000 0.437 611 D N 3.304 123.652 120.400 -0.087 0.000 2.344 611 D HA 0.099 4.970 4.640 0.386 0.000 0.244 611 D C 0.946 177.171 176.300 -0.125 0.000 1.134 611 D CA -0.527 53.412 54.000 -0.102 0.000 0.930 611 D CB 1.278 42.024 40.800 -0.090 0.000 1.175 611 D HN 0.336 nan 8.370 nan 0.000 0.437 612 L N 0.561 121.728 121.223 -0.093 0.000 2.042 612 L HA -0.126 4.445 4.340 0.386 0.000 0.210 612 L C 2.093 178.828 176.870 -0.225 0.000 1.076 612 L CA 2.022 56.829 54.840 -0.054 0.000 0.749 612 L CB -1.037 41.087 42.059 0.108 0.000 0.893 612 L HN 0.790 nan 8.230 nan 0.000 0.432 613 E N -0.800 119.048 120.200 -0.588 0.000 2.065 613 E HA -0.336 4.246 4.350 0.386 0.000 0.201 613 E C 2.091 178.327 176.600 -0.606 0.000 1.016 613 E CA 2.089 57.747 56.400 -1.238 0.000 0.818 613 E CB -0.192 28.635 29.700 -1.456 0.000 0.749 613 E HN 0.702 nan 8.360 nan 0.000 0.453 614 Q N -0.965 118.622 119.800 -0.356 0.000 2.224 614 Q HA -0.058 4.514 4.340 0.386 0.000 0.203 614 Q C 1.830 177.731 176.000 -0.164 0.000 0.970 614 Q CA 0.958 56.633 55.803 -0.214 0.000 0.865 614 Q CB 0.095 28.756 28.738 -0.128 0.000 0.922 614 Q HN 0.370 nan 8.270 nan 0.000 0.445 615 M N -0.297 119.208 119.600 -0.159 0.000 2.561 615 M HA 0.049 4.760 4.480 0.386 0.000 0.238 615 M C 1.497 177.723 176.300 -0.123 0.000 1.131 615 M CA 0.464 55.698 55.300 -0.109 0.000 1.046 615 M CB -0.344 32.210 32.600 -0.077 0.000 1.532 615 M HN 0.157 nan 8.290 nan 0.000 0.497 616 R N 1.218 121.621 120.500 -0.161 0.000 2.323 616 R HA -0.250 4.322 4.340 0.386 0.000 0.259 616 R C 1.581 177.791 176.300 -0.151 0.000 1.104 616 R CA 2.708 58.733 56.100 -0.125 0.000 0.961 616 R CB -0.360 29.854 30.300 -0.143 0.000 0.929 616 R HN 0.493 nan 8.270 nan 0.000 0.457 617 T N -3.455 111.023 114.554 -0.126 0.000 3.145 617 T HA 0.252 4.834 4.350 0.386 0.000 0.281 617 T C 0.594 175.246 174.700 -0.080 0.000 1.003 617 T CA -0.584 61.449 62.100 -0.112 0.000 0.901 617 T CB 0.550 69.376 68.868 -0.070 0.000 1.112 617 T HN 0.118 nan 8.240 nan 0.000 0.535 618 K N 0.721 121.074 120.400 -0.077 0.000 2.373 618 K HA 0.350 4.901 4.320 0.386 0.000 0.200 618 K C 0.400 176.998 176.600 -0.003 0.000 1.054 618 K CA -0.333 55.935 56.287 -0.032 0.000 1.065 618 K CB 0.641 33.124 32.500 -0.027 0.000 0.886 618 K HN 0.351 nan 8.250 nan 0.000 0.546 619 L N 3.385 124.590 121.223 -0.031 0.000 2.418 619 L HA 0.013 4.584 4.340 0.386 0.000 0.274 619 L C 1.573 178.591 176.870 0.247 0.000 1.135 619 L CA 0.440 55.325 54.840 0.075 0.000 0.870 619 L CB 1.048 43.110 42.059 0.005 0.000 1.154 619 L HN 0.198 nan 8.230 nan 0.000 0.462 620 S N 2.066 117.902 115.700 0.228 0.000 2.357 620 S HA -0.051 4.650 4.470 0.386 0.000 0.221 620 S C 0.869 175.620 174.600 0.251 0.000 1.031 620 S CA 0.542 58.864 58.200 0.203 0.000 0.982 620 S CB 0.079 63.338 63.200 0.098 0.000 0.853 620 S HN 0.734 nan 8.310 nan 0.000 0.458 621 S N -0.452 115.345 115.700 0.161 0.000 2.685 621 S HA 0.590 5.292 4.470 0.386 0.000 0.282 621 S C 0.395 174.604 174.600 -0.651 0.000 1.159 621 S CA -0.902 57.152 58.200 -0.244 0.000 0.833 621 S CB 0.538 63.652 63.200 -0.144 0.000 1.151 621 S HN 0.018 nan 8.310 nan 0.000 0.485 622 L N 0.919 121.665 121.223 -0.795 0.000 2.191 622 L HA 0.075 4.647 4.340 0.386 0.000 0.212 622 L C 2.883 179.611 176.870 -0.236 0.000 1.103 622 L CA 2.169 56.660 54.840 -0.581 0.000 0.769 622 L CB -2.314 39.492 42.059 -0.421 0.000 0.908 622 L HN 0.947 nan 8.230 nan 0.000 0.438 623 A N -1.049 121.670 122.820 -0.168 0.000 1.969 623 A HA -0.196 4.356 4.320 0.386 0.000 0.218 623 A C 2.518 180.087 177.584 -0.025 0.000 1.169 623 A CA 2.063 54.054 52.037 -0.077 0.000 0.635 623 A CB -0.632 18.334 19.000 -0.058 0.000 0.810 623 A HN 0.392 nan 8.150 nan 0.000 0.445 624 T N -0.838 113.716 114.554 -0.001 0.000 2.851 624 T HA 0.090 4.671 4.350 0.386 0.000 0.262 624 T C 2.047 176.799 174.700 0.086 0.000 1.043 624 T CA 1.722 63.858 62.100 0.059 0.000 1.140 624 T CB -0.451 68.482 68.868 0.109 0.000 0.872 624 T HN 0.520 nan 8.240 nan 0.000 0.446 625 A N 1.598 124.494 122.820 0.127 0.000 1.892 625 A HA -0.143 4.409 4.320 0.386 0.000 0.218 625 A C 2.297 179.921 177.584 0.067 0.000 1.188 625 A CA 2.342 54.468 52.037 0.149 0.000 0.631 625 A CB -0.809 18.323 19.000 0.220 0.000 0.822 625 A HN 0.623 nan 8.150 nan 0.000 0.447 626 K N -0.532 119.877 120.400 0.016 0.000 2.103 626 K HA -0.159 4.393 4.320 0.386 0.000 0.207 626 K C 2.343 178.984 176.600 0.067 0.000 1.048 626 K CA 1.588 57.872 56.287 -0.005 0.000 0.930 626 K CB -0.233 32.237 32.500 -0.050 0.000 0.716 626 K HN 0.427 nan 8.250 nan 0.000 0.444 627 S N 0.672 116.409 115.700 0.062 0.000 2.343 627 S HA -0.127 4.574 4.470 0.386 0.000 0.219 627 S C 1.892 176.519 174.600 0.044 0.000 1.033 627 S CA 1.519 59.756 58.200 0.062 0.000 1.014 627 S CB -0.289 62.925 63.200 0.024 0.000 0.915 627 S HN 0.346 nan 8.310 nan 0.000 0.435 628 I N 1.622 122.213 120.570 0.035 0.000 2.113 628 I HA -0.261 4.141 4.170 0.386 0.000 0.242 628 I C 2.269 178.401 176.117 0.025 0.000 1.064 628 I CA 1.400 62.711 61.300 0.018 0.000 1.320 628 I CB -0.526 37.497 38.000 0.039 0.000 1.028 628 I HN 0.318 nan 8.210 nan 0.000 0.406 629 L N -0.495 120.765 121.223 0.062 0.000 2.042 629 L HA -0.279 4.292 4.340 0.386 0.000 0.210 629 L C 2.682 179.577 176.870 0.042 0.000 1.076 629 L CA 1.700 56.592 54.840 0.088 0.000 0.749 629 L CB -0.960 41.163 42.059 0.106 0.000 0.893 629 L HN 0.371 nan 8.230 nan 0.000 0.432 630 H N -0.109 118.912 119.070 -0.082 0.000 2.319 630 H HA -0.198 4.589 4.556 0.386 0.000 0.299 630 H C 2.420 177.540 175.328 -0.347 0.000 1.092 630 H CA 1.593 57.446 56.048 -0.326 0.000 1.302 630 H CB 0.269 29.963 29.762 -0.113 0.000 1.373 630 H HN 0.396 nan 8.280 nan 0.000 0.497 631 Q N 0.152 119.887 119.800 -0.110 0.000 2.124 631 Q HA -0.145 4.426 4.340 0.386 0.000 0.202 631 Q C 2.566 178.441 176.000 -0.208 0.000 0.977 631 Q CA 1.337 57.022 55.803 -0.196 0.000 0.850 631 Q CB 0.073 28.720 28.738 -0.153 0.000 0.901 631 Q HN 0.511 nan 8.270 nan 0.000 0.429 632 L N 0.074 121.211 121.223 -0.143 0.000 1.994 632 L HA -0.177 4.395 4.340 0.386 0.000 0.208 632 L C 2.484 179.278 176.870 -0.127 0.000 1.071 632 L CA 1.454 56.216 54.840 -0.130 0.000 0.745 632 L CB -0.855 41.178 42.059 -0.044 0.000 0.892 632 L HN 0.216 nan 8.230 nan 0.000 0.431 633 T N -0.040 114.432 114.554 -0.137 0.000 2.737 633 T HA -0.224 4.358 4.350 0.386 0.000 0.269 633 T C 1.937 176.512 174.700 -0.208 0.000 1.040 633 T CA 1.397 63.404 62.100 -0.154 0.000 1.142 633 T CB -0.315 68.361 68.868 -0.320 0.000 0.861 633 T HN 0.462 nan 8.240 nan 0.000 0.456 634 A N 1.293 123.908 122.820 -0.341 0.000 1.898 634 A HA 0.012 4.563 4.320 0.386 0.000 0.214 634 A C 2.622 179.998 177.584 -0.345 0.000 1.183 634 A CA 1.528 53.245 52.037 -0.533 0.000 0.622 634 A CB -0.742 17.686 19.000 -0.954 0.000 0.824 634 A HN 0.429 nan 8.150 nan 0.000 0.444 635 S N 0.296 115.836 115.700 -0.267 0.000 2.359 635 S HA -0.137 4.564 4.470 0.386 0.000 0.224 635 S C 1.847 176.508 174.600 0.102 0.000 1.035 635 S CA 1.577 59.670 58.200 -0.178 0.000 1.018 635 S CB -0.534 62.340 63.200 -0.543 0.000 0.876 635 S HN 0.492 nan 8.310 nan 0.000 0.448 636 L N 1.037 122.325 121.223 0.109 0.000 2.083 636 L HA -0.152 4.420 4.340 0.386 0.000 0.209 636 L C 2.800 179.843 176.870 0.287 0.000 1.083 636 L CA 1.174 56.217 54.840 0.338 0.000 0.752 636 L CB -0.715 41.507 42.059 0.272 0.000 0.899 636 L HN 0.344 nan 8.230 nan 0.000 0.433 637 A N -0.301 122.603 122.820 0.140 0.000 1.877 637 A HA -0.140 4.411 4.320 0.386 0.000 0.216 637 A C 2.305 179.978 177.584 0.150 0.000 1.186 637 A CA 1.698 53.812 52.037 0.129 0.000 0.620 637 A CB -0.787 18.238 19.000 0.043 0.000 0.822 637 A HN 0.191 nan 8.150 nan 0.000 0.443 638 V N -0.091 119.897 119.914 0.122 0.000 2.343 638 V HA -0.252 4.100 4.120 0.386 0.000 0.247 638 V C 3.008 179.190 176.094 0.147 0.000 1.051 638 V CA 1.989 64.377 62.300 0.145 0.000 1.036 638 V CB -1.256 30.656 31.823 0.148 0.000 0.654 638 V HN 0.608 nan 8.190 nan 0.000 0.451 639 A N -0.591 122.351 122.820 0.204 0.000 1.968 639 A HA -0.189 4.362 4.320 0.386 0.000 0.217 639 A C 2.180 179.883 177.584 0.197 0.000 1.169 639 A CA 1.548 53.648 52.037 0.105 0.000 0.638 639 A CB -0.403 18.607 19.000 0.016 0.000 0.812 639 A HN 0.609 nan 8.150 nan 0.000 0.446 640 E N -0.216 120.157 120.200 0.288 0.000 2.077 640 E HA -0.133 4.448 4.350 0.386 0.000 0.193 640 E C 2.281 178.990 176.600 0.182 0.000 0.989 640 E CA 1.049 57.630 56.400 0.301 0.000 0.800 640 E CB -0.235 29.673 29.700 0.347 0.000 0.746 640 E HN 0.626 nan 8.360 nan 0.000 0.452 641 A N 0.470 123.381 122.820 0.151 0.000 1.897 641 A HA -0.109 4.443 4.320 0.386 0.000 0.215 641 A C 2.225 179.842 177.584 0.056 0.000 1.181 641 A CA 1.446 53.547 52.037 0.108 0.000 0.620 641 A CB -0.332 18.737 19.000 0.115 0.000 0.821 641 A HN 0.177 nan 8.150 nan 0.000 0.443 642 S N -1.099 114.625 115.700 0.041 0.000 2.377 642 S HA 0.098 4.800 4.470 0.386 0.000 0.223 642 S C 1.418 175.997 174.600 -0.035 0.000 1.030 642 S CA 1.258 59.457 58.200 -0.001 0.000 0.970 642 S CB -0.177 63.011 63.200 -0.019 0.000 0.830 642 S HN 0.434 nan 8.310 nan 0.000 0.473 643 L N -0.019 121.179 121.223 -0.042 0.000 2.966 643 L HA 0.446 5.018 4.340 0.386 0.000 0.262 643 L C 0.155 176.961 176.870 -0.108 0.000 1.165 643 L CA -0.217 54.582 54.840 -0.068 0.000 0.978 643 L CB 0.187 42.193 42.059 -0.089 0.000 1.337 643 L HN 0.089 nan 8.230 nan 0.000 0.563 644 R N 0.623 121.008 120.500 -0.191 0.000 3.251 644 R HA -0.231 4.341 4.340 0.386 0.000 0.249 644 R C -0.382 175.746 176.300 -0.286 0.000 0.949 644 R CA 0.327 56.043 56.100 -0.639 0.000 0.645 644 R CB -1.834 27.857 30.300 -1.015 0.000 1.065 644 R HN 0.209 nan 8.270 nan 0.000 0.452 645 F N 1.104 121.026 119.950 -0.046 0.000 2.394 645 F HA 0.328 5.086 4.527 0.384 0.000 0.340 645 F C 0.265 176.222 175.800 0.261 0.000 1.105 645 F CA -0.584 57.453 58.000 0.062 0.000 1.124 645 F CB 0.931 39.910 39.000 -0.036 0.000 1.145 645 F HN 0.062 nan 8.300 nan 0.000 0.505 646 E N 4.627 124.552 120.200 -0.458 0.000 2.248 646 E HA 0.127 4.709 4.350 0.386 0.000 0.267 646 E C 0.087 176.061 176.600 -1.043 0.000 0.877 646 E CA -0.700 55.411 56.400 -0.481 0.000 0.759 646 E CB 1.635 31.336 29.700 0.003 0.000 1.182 646 E HN 0.710 nan 8.360 nan 0.000 0.418 647 H N 3.821 122.357 119.070 -0.890 0.000 2.299 647 H HA -0.000 4.788 4.556 0.388 0.000 0.302 647 H C 0.412 175.608 175.328 -0.219 0.000 1.078 647 H CA 2.072 57.806 56.048 -0.522 0.000 1.323 647 H CB 0.365 30.046 29.762 -0.134 0.000 1.381 647 H HN 0.633 nan 8.280 nan 0.000 0.498 648 R N -0.441 120.094 120.500 0.058 0.000 3.954 648 R HA -0.185 4.387 4.340 0.386 0.000 0.422 648 R C -0.577 175.807 176.300 0.139 0.000 1.091 648 R CA 1.084 57.356 56.100 0.288 0.000 1.168 648 R CB -1.663 28.837 30.300 0.332 0.000 1.752 648 R HN 0.363 nan 8.270 nan 0.000 0.547 649 D N -0.199 119.954 120.400 -0.411 0.000 3.629 649 D HA 0.095 4.967 4.640 0.386 0.000 0.306 649 D C -0.873 174.773 176.300 -1.089 0.000 1.431 649 D CA -0.348 53.295 54.000 -0.596 0.000 0.748 649 D CB 0.322 41.132 40.800 0.017 0.000 1.315 649 D HN 0.038 nan 8.370 nan 0.000 0.667 650 L N 2.777 122.723 121.223 -2.128 0.000 2.955 650 L HA 0.284 4.856 4.340 0.386 0.000 0.238 650 L C -0.037 176.445 176.870 -0.646 0.000 1.359 650 L CA -0.229 53.866 54.840 -1.241 0.000 1.214 650 L CB -1.447 40.085 42.059 -0.879 0.000 1.600 650 L HN 0.228 nan 8.230 nan 0.000 0.442 651 H N -2.219 116.554 119.070 -0.494 0.000 2.745 651 H HA 0.057 4.844 4.556 0.385 0.000 0.373 651 H C 0.746 176.297 175.328 0.372 0.000 1.226 651 H CA -0.024 56.060 56.048 0.060 0.000 1.435 651 H CB -0.029 29.760 29.762 0.045 0.000 1.461 651 H HN 0.409 nan 8.280 nan 0.000 0.616 652 W N 1.212 122.757 121.300 0.409 0.000 2.721 652 W HA 0.161 5.052 4.660 0.385 0.000 0.245 652 W C 1.260 177.846 176.519 0.112 0.000 1.276 652 W CA 0.045 57.498 57.345 0.180 0.000 1.342 652 W CB -1.510 28.025 29.460 0.124 0.000 1.135 652 W HN 0.701 nan 8.180 nan 0.000 0.654 653 G N 1.274 110.290 108.800 0.362 0.000 2.534 653 G HA2 -0.241 3.951 3.960 0.386 0.000 0.217 653 G HA3 -0.241 3.951 3.960 0.386 0.000 0.217 653 G C 1.184 176.089 174.900 0.008 0.000 1.128 653 G CA 0.403 45.582 45.100 0.133 0.000 0.784 653 G HN 0.173 nan 8.290 nan 0.000 0.542 654 N N -0.012 118.615 118.700 -0.122 0.000 2.268 654 N HA 0.157 5.129 4.740 0.386 0.000 0.204 654 N C -0.600 174.797 175.510 -0.188 0.000 1.124 654 N CA 0.069 52.972 53.050 -0.244 0.000 0.838 654 N CB 1.284 39.492 38.487 -0.465 0.000 0.994 654 N HN 0.028 nan 8.380 nan 0.000 0.489 655 V N 2.067 121.917 119.914 -0.107 0.000 2.376 655 V HA 0.409 4.761 4.120 0.386 0.000 0.287 655 V C -0.114 175.924 176.094 -0.093 0.000 1.015 655 V CA -0.690 61.555 62.300 -0.092 0.000 0.834 655 V CB 1.904 33.715 31.823 -0.019 0.000 1.001 655 V HN -0.010 nan 8.190 nan 0.000 0.428 656 L N 5.947 127.093 121.223 -0.128 0.000 2.331 656 L HA 0.708 5.279 4.340 0.386 0.000 0.275 656 L C -0.805 175.980 176.870 -0.141 0.000 1.022 656 L CA -0.708 54.041 54.840 -0.151 0.000 0.812 656 L CB 1.844 43.776 42.059 -0.211 0.000 1.257 656 L HN 0.416 nan 8.230 nan 0.000 0.435 657 L N 2.730 123.870 121.223 -0.138 0.000 2.410 657 L HA 0.581 5.153 4.340 0.386 0.000 0.270 657 L C -0.526 176.272 176.870 -0.120 0.000 0.983 657 L CA -0.525 54.251 54.840 -0.106 0.000 0.822 657 L CB 2.151 44.171 42.059 -0.065 0.000 1.285 657 L HN 0.508 nan 8.230 nan 0.000 0.409 658 K N 2.249 122.588 120.400 -0.102 0.000 2.371 658 K HA 0.492 5.044 4.320 0.386 0.000 0.251 658 K C -0.974 175.604 176.600 -0.036 0.000 0.934 658 K CA -0.977 55.262 56.287 -0.081 0.000 0.798 658 K CB 2.386 34.825 32.500 -0.101 0.000 1.204 658 K HN 0.482 nan 8.250 nan 0.000 0.427 659 K N 1.200 121.594 120.400 -0.010 0.000 2.401 659 K HA 0.059 4.611 4.320 0.386 0.000 0.278 659 K C 0.062 176.664 176.600 0.004 0.000 1.018 659 K CA 0.339 56.627 56.287 0.002 0.000 0.981 659 K CB 1.019 33.528 32.500 0.015 0.000 0.933 659 K HN 0.426 nan 8.250 nan 0.000 0.477 660 T N -0.287 114.268 114.554 0.001 0.000 2.900 660 T HA 0.176 4.757 4.350 0.386 0.000 0.295 660 T C 0.715 175.419 174.700 0.007 0.000 1.044 660 T CA -0.788 61.314 62.100 0.004 0.000 0.995 660 T CB 1.255 70.121 68.868 -0.004 0.000 1.072 660 T HN 0.545 nan 8.240 nan 0.000 0.473 661 S N 3.285 118.992 115.700 0.012 0.000 2.558 661 S HA 0.291 4.993 4.470 0.386 0.000 0.217 661 S C 0.894 175.500 174.600 0.010 0.000 0.975 661 S CA -0.371 57.837 58.200 0.012 0.000 0.912 661 S CB -0.366 62.844 63.200 0.017 0.000 0.776 661 S HN 0.633 nan 8.310 nan 0.000 0.526 662 L N 1.522 122.749 121.223 0.008 0.000 2.453 662 L HA 0.239 4.811 4.340 0.386 0.000 0.272 662 L C 1.919 178.781 176.870 -0.014 0.000 1.182 662 L CA 0.157 54.998 54.840 0.003 0.000 0.858 662 L CB 0.548 42.608 42.059 0.001 0.000 1.120 662 L HN 0.389 nan 8.230 nan 0.000 0.474 663 K N 4.439 124.830 120.400 -0.015 0.000 2.076 663 K HA 0.012 4.563 4.320 0.386 0.000 0.204 663 K C 0.764 177.328 176.600 -0.061 0.000 1.051 663 K CA 1.082 57.354 56.287 -0.026 0.000 0.949 663 K CB -0.107 32.386 32.500 -0.012 0.000 0.726 663 K HN 0.643 nan 8.250 nan 0.000 0.443 664 K N -0.044 120.294 120.400 -0.104 0.000 2.397 664 K HA 0.594 5.146 4.320 0.386 0.000 0.253 664 K C -1.137 175.232 176.600 -0.385 0.000 0.932 664 K CA -0.592 55.559 56.287 -0.227 0.000 0.795 664 K CB 2.275 34.627 32.500 -0.246 0.000 1.159 664 K HN 0.120 nan 8.250 nan 0.000 0.424 665 L N 2.843 123.860 121.223 -0.343 0.000 2.344 665 L HA 0.466 5.037 4.340 0.386 0.000 0.272 665 L C -0.013 176.617 176.870 -0.400 0.000 1.035 665 L CA -0.917 53.744 54.840 -0.300 0.000 0.807 665 L CB 0.924 42.905 42.059 -0.130 0.000 1.237 665 L HN 0.501 nan 8.230 nan 0.000 0.442 666 H N 1.127 120.207 119.070 0.016 0.000 2.637 666 H HA 0.490 5.278 4.556 0.386 0.000 0.363 666 H C -1.393 173.985 175.328 0.083 0.000 1.131 666 H CA -0.524 55.522 56.048 -0.004 0.000 1.183 666 H CB 2.214 31.956 29.762 -0.033 0.000 1.637 666 H HN 0.554 nan 8.280 nan 0.000 0.531 667 Y N -1.222 119.121 120.300 0.072 0.000 2.644 667 Y HA 0.620 5.402 4.550 0.386 0.000 0.338 667 Y C -1.158 174.772 175.900 0.050 0.000 1.119 667 Y CA -1.037 57.088 58.100 0.043 0.000 1.060 667 Y CB 1.359 39.819 38.460 0.001 0.000 1.294 667 Y HN 0.365 nan 8.280 nan 0.000 0.472 668 T N 3.519 118.171 114.554 0.164 0.000 2.840 668 T HA 0.495 5.076 4.350 0.386 0.000 0.287 668 T C -1.723 173.099 174.700 0.204 0.000 0.991 668 T CA -0.353 61.785 62.100 0.063 0.000 0.964 668 T CB 1.217 70.106 68.868 0.036 0.000 0.954 668 T HN 0.731 nan 8.240 nan 0.000 0.438 669 L N 4.207 125.552 121.223 0.203 0.000 2.319 669 L HA 0.526 5.098 4.340 0.386 0.000 0.281 669 L C 0.102 177.051 176.870 0.133 0.000 1.005 669 L CA 0.032 55.006 54.840 0.224 0.000 0.828 669 L CB 0.553 42.814 42.059 0.336 0.000 1.227 669 L HN 0.606 nan 8.230 nan 0.000 0.415 670 N N 4.631 123.395 118.700 0.106 0.000 2.707 670 N HA -0.238 4.733 4.740 0.386 0.000 0.253 670 N C 1.007 176.551 175.510 0.056 0.000 0.998 670 N CA 1.270 54.366 53.050 0.077 0.000 0.751 670 N CB -0.940 37.595 38.487 0.081 0.000 0.920 670 N HN 1.209 nan 8.380 nan 0.000 0.539 671 G N -0.918 107.910 108.800 0.046 0.000 2.241 671 G HA2 -0.366 3.826 3.960 0.386 0.000 0.244 671 G HA3 -0.366 3.826 3.960 0.386 0.000 0.244 671 G C 0.049 174.957 174.900 0.013 0.000 0.998 671 G CA 0.731 45.847 45.100 0.026 0.000 0.621 671 G HN 0.640 nan 8.290 nan 0.000 0.519 672 K N 1.643 122.052 120.400 0.016 0.000 2.253 672 K HA 0.594 5.146 4.320 0.386 0.000 0.277 672 K C 0.190 176.742 176.600 -0.080 0.000 1.053 672 K CA -0.185 56.093 56.287 -0.015 0.000 0.892 672 K CB 0.578 33.081 32.500 0.006 0.000 1.102 672 K HN 0.132 nan 8.250 nan 0.000 0.469 673 S N 1.902 117.539 115.700 -0.106 0.000 2.580 673 S HA 0.294 4.995 4.470 0.386 0.000 0.274 673 S C -0.669 173.771 174.600 -0.266 0.000 1.329 673 S CA -0.567 57.518 58.200 -0.192 0.000 1.036 673 S CB 1.288 64.423 63.200 -0.109 0.000 0.919 673 S HN 0.673 nan 8.310 nan 0.000 0.515 674 S N 0.499 115.899 115.700 -0.500 0.000 2.638 674 S HA 0.762 5.464 4.470 0.386 0.000 0.274 674 S C -0.355 174.042 174.600 -0.339 0.000 1.157 674 S CA -1.046 56.916 58.200 -0.398 0.000 0.826 674 S CB 1.892 64.829 63.200 -0.439 0.000 1.139 674 S HN 0.842 nan 8.310 nan 0.000 0.474 675 T N -1.059 113.408 114.554 -0.145 0.000 2.924 675 T HA 0.837 5.419 4.350 0.386 0.000 0.291 675 T C -1.051 173.586 174.700 -0.106 0.000 1.045 675 T CA -0.741 61.272 62.100 -0.146 0.000 1.015 675 T CB 0.646 69.410 68.868 -0.174 0.000 1.103 675 T HN 0.521 nan 8.240 nan 0.000 0.496 676 I N 2.138 122.600 120.570 -0.179 0.000 2.499 676 I HA 0.388 4.790 4.170 0.386 0.000 0.288 676 I C -2.667 173.354 176.117 -0.160 0.000 1.048 676 I CA -2.874 58.275 61.300 -0.251 0.000 1.062 676 I CB 2.684 40.422 38.000 -0.435 0.000 1.238 676 I HN 0.444 nan 8.210 nan 0.000 0.426 677 P HA 0.037 nan 4.420 nan 0.000 0.267 677 P C 0.768 178.036 177.300 -0.055 0.000 1.209 677 P CA -0.053 63.015 63.100 -0.053 0.000 0.763 677 P CB 0.838 32.534 31.700 -0.007 0.000 0.816 678 S N 2.128 117.792 115.700 -0.060 0.000 2.423 678 S HA -0.154 4.547 4.470 0.386 0.000 0.231 678 S C 1.011 175.595 174.600 -0.026 0.000 1.014 678 S CA 0.757 58.926 58.200 -0.052 0.000 0.965 678 S CB -1.377 61.794 63.200 -0.049 0.000 0.785 678 S HN 0.565 nan 8.310 nan 0.000 0.495 679 C N 1.445 120.736 119.300 -0.015 0.000 4.104 679 C HA -0.055 4.637 4.460 0.386 0.000 0.295 679 C C 1.754 176.744 174.990 0.000 0.000 1.491 679 C CA 0.502 59.519 59.018 -0.003 0.000 2.053 679 C CB -2.783 24.961 27.740 0.006 0.000 1.287 679 C HN 1.590 nan 8.230 nan 0.000 0.771 680 G N -1.717 107.078 108.800 -0.008 0.000 2.141 680 G HA2 -0.224 3.968 3.960 0.386 0.000 0.242 680 G HA3 -0.224 3.968 3.960 0.386 0.000 0.242 680 G C -0.302 174.595 174.900 -0.007 0.000 0.982 680 G CA 0.287 45.385 45.100 -0.004 0.000 0.662 680 G HN 0.743 nan 8.290 nan 0.000 0.527 681 L N -0.290 120.924 121.223 -0.015 0.000 2.401 681 L HA 0.642 5.214 4.340 0.386 0.000 0.266 681 L C 0.014 176.861 176.870 -0.038 0.000 0.991 681 L CA -0.818 54.008 54.840 -0.023 0.000 0.818 681 L CB 2.310 44.359 42.059 -0.017 0.000 1.321 681 L HN 0.175 nan 8.230 nan 0.000 0.413 682 Q N 1.699 121.470 119.800 -0.047 0.000 2.307 682 Q HA 0.533 5.104 4.340 0.386 0.000 0.262 682 Q C -1.374 174.578 176.000 -0.081 0.000 0.961 682 Q CA -0.654 55.112 55.803 -0.061 0.000 0.882 682 Q CB 2.136 30.843 28.738 -0.051 0.000 1.264 682 Q HN 0.460 nan 8.270 nan 0.000 0.446 683 V N 2.990 122.848 119.914 -0.094 0.000 2.546 683 V HA 0.328 4.680 4.120 0.386 0.000 0.284 683 V C -0.271 175.738 176.094 -0.142 0.000 1.050 683 V CA -0.203 62.029 62.300 -0.114 0.000 0.981 683 V CB 1.612 33.365 31.823 -0.117 0.000 0.990 683 V HN 0.765 nan 8.190 nan 0.000 0.474 684 S N 5.007 120.618 115.700 -0.149 0.000 2.502 684 S HA 0.643 5.345 4.470 0.386 0.000 0.304 684 S C -0.449 174.054 174.600 -0.161 0.000 1.097 684 S CA -0.415 57.695 58.200 -0.151 0.000 1.045 684 S CB 1.327 64.453 63.200 -0.123 0.000 1.019 684 S HN 0.516 nan 8.310 nan 0.000 0.481 685 I N 4.650 125.110 120.570 -0.185 0.000 2.342 685 I HA 0.441 4.843 4.170 0.386 0.000 0.291 685 I C 0.148 176.363 176.117 0.162 0.000 1.010 685 I CA -0.378 60.882 61.300 -0.067 0.000 1.308 685 I CB 0.584 38.497 38.000 -0.145 0.000 1.400 685 I HN 0.603 nan 8.210 nan 0.000 0.488 686 I N 1.993 122.534 120.570 -0.048 0.000 3.264 686 I HA 0.683 5.084 4.170 0.386 0.000 0.309 686 I C -0.787 174.988 176.117 -0.570 0.000 1.099 686 I CA -0.837 60.220 61.300 -0.406 0.000 0.989 686 I CB 1.837 39.550 38.000 -0.478 0.000 1.250 686 I HN 0.536 nan 8.210 nan 0.000 0.478 687 D N 1.386 121.147 120.400 -1.066 0.000 4.465 687 D HA -0.216 4.656 4.640 0.386 0.000 0.244 687 D C -1.242 174.694 176.300 -0.607 0.000 1.062 687 D CA 0.649 54.212 54.000 -0.729 0.000 1.227 687 D CB -0.801 39.769 40.800 -0.383 0.000 0.829 687 D HN 0.621 nan 8.370 nan 0.000 0.402 688 Y N 1.425 121.656 120.300 -0.114 0.000 2.683 688 Y HA 0.257 5.037 4.550 0.384 0.000 0.297 688 Y C 2.253 178.094 175.900 -0.098 0.000 1.147 688 Y CA 0.155 58.173 58.100 -0.137 0.000 1.274 688 Y CB -0.062 38.385 38.460 -0.021 0.000 1.143 688 Y HN 0.232 nan 8.280 nan 0.000 0.527 689 T N -0.120 114.408 114.554 -0.043 0.000 2.803 689 T HA -0.155 4.427 4.350 0.386 0.000 0.269 689 T C 1.584 176.279 174.700 -0.009 0.000 1.052 689 T CA 1.402 63.488 62.100 -0.022 0.000 1.136 689 T CB -0.068 68.776 68.868 -0.040 0.000 0.864 689 T HN 0.390 nan 8.240 nan 0.000 0.467 690 L N 0.597 121.807 121.223 -0.022 0.000 2.693 690 L HA 0.245 4.816 4.340 0.386 0.000 0.235 690 L C 0.645 177.548 176.870 0.055 0.000 1.127 690 L CA -0.232 54.610 54.840 0.003 0.000 0.914 690 L CB 0.249 42.316 42.059 0.013 0.000 1.193 690 L HN 0.100 nan 8.230 nan 0.000 0.502 691 S N 0.435 116.157 115.700 0.036 0.000 2.608 691 S HA 0.360 5.061 4.470 0.386 0.000 0.261 691 S C 0.110 174.806 174.600 0.159 0.000 1.314 691 S CA -0.308 57.914 58.200 0.035 0.000 0.992 691 S CB 1.276 64.547 63.200 0.118 0.000 0.935 691 S HN 0.188 nan 8.310 nan 0.000 0.564 692 R N 0.586 121.156 120.500 0.117 0.000 2.584 692 R HA 0.582 5.154 4.340 0.386 0.000 0.276 692 R C -1.992 174.422 176.300 0.188 0.000 1.046 692 R CA -0.540 55.691 56.100 0.219 0.000 0.906 692 R CB 0.983 31.419 30.300 0.228 0.000 1.215 692 R HN 0.617 nan 8.270 nan 0.000 0.449 693 L N -0.296 121.038 121.223 0.185 0.000 2.828 693 L HA 0.654 5.226 4.340 0.386 0.000 0.264 693 L C -1.087 175.811 176.870 0.046 0.000 1.106 693 L CA -0.826 54.081 54.840 0.112 0.000 0.955 693 L CB 0.915 43.062 42.059 0.147 0.000 1.558 693 L HN 0.597 nan 8.230 nan 0.000 0.386 694 E N -0.297 119.889 120.200 -0.023 0.000 2.212 694 E HA 0.558 5.140 4.350 0.386 0.000 0.268 694 E C -0.469 176.116 176.600 -0.025 0.000 0.902 694 E CA -0.835 55.554 56.400 -0.019 0.000 0.779 694 E CB 2.941 32.610 29.700 -0.051 0.000 1.172 694 E HN 0.572 nan 8.360 nan 0.000 0.409 695 R N 1.112 121.605 120.500 -0.011 0.000 2.051 695 R HA -0.038 4.533 4.340 0.386 0.000 0.218 695 R C 0.845 177.131 176.300 -0.024 0.000 1.188 695 R CA 2.101 58.188 56.100 -0.022 0.000 0.992 695 R CB 0.033 30.326 30.300 -0.013 0.000 0.883 695 R HN 0.686 nan 8.270 nan 0.000 0.444 696 D N -2.085 118.306 120.400 -0.015 0.000 2.799 696 D HA 0.047 4.918 4.640 0.386 0.000 0.267 696 D C 1.065 177.356 176.300 -0.016 0.000 1.468 696 D CA 0.304 54.295 54.000 -0.014 0.000 1.077 696 D CB -0.273 40.522 40.800 -0.008 0.000 1.065 696 D HN 0.211 nan 8.370 nan 0.000 0.359 697 G N -0.353 108.442 108.800 -0.008 0.000 4.552 697 G HA2 0.355 4.546 3.960 0.386 0.000 0.281 697 G HA3 0.355 4.546 3.960 0.386 0.000 0.281 697 G C -0.580 174.323 174.900 0.005 0.000 1.037 697 G CA -0.275 44.820 45.100 -0.008 0.000 0.806 697 G HN 0.100 nan 8.290 nan 0.000 0.495 698 I N 1.919 122.497 120.570 0.013 0.000 2.339 698 I HA 0.298 4.700 4.170 0.386 0.000 0.290 698 I C 0.310 176.463 176.117 0.060 0.000 0.994 698 I CA -1.623 59.699 61.300 0.037 0.000 1.191 698 I CB 1.109 39.131 38.000 0.036 0.000 1.343 698 I HN -0.249 nan 8.210 nan 0.000 0.458 699 V N 7.244 127.213 119.914 0.092 0.000 2.521 699 V HA 0.186 4.538 4.120 0.386 0.000 0.286 699 V C 0.406 176.667 176.094 0.278 0.000 1.034 699 V CA -0.310 62.078 62.300 0.147 0.000 1.045 699 V CB 1.229 33.120 31.823 0.114 0.000 0.974 699 V HN 0.449 nan 8.190 nan 0.000 0.480 700 V N 7.010 127.090 119.914 0.278 0.000 2.448 700 V HA 0.782 5.133 4.120 0.386 0.000 0.295 700 V C -0.440 175.900 176.094 0.410 0.000 1.025 700 V CA -0.411 62.044 62.300 0.260 0.000 0.859 700 V CB 1.160 33.056 31.823 0.122 0.000 0.988 700 V HN 0.871 nan 8.190 nan 0.000 0.431 701 F N 2.551 122.548 119.950 0.078 0.000 2.807 701 F HA 0.540 5.303 4.527 0.394 0.000 0.316 701 F C -0.843 175.008 175.800 0.085 0.000 1.162 701 F CA -1.558 56.503 58.000 0.101 0.000 0.910 701 F CB 0.820 39.910 39.000 0.151 0.000 1.314 701 F HN 0.408 nan 8.300 nan 0.000 0.454 702 C N 2.887 122.246 119.300 0.099 0.000 2.252 702 C HA 0.349 5.040 4.460 0.386 0.000 0.342 702 C C 0.025 175.035 174.990 0.033 0.000 1.110 702 C CA -0.410 58.583 59.018 -0.042 0.000 1.581 702 C CB -1.925 25.808 27.740 -0.012 0.000 2.087 702 C HN 0.683 nan 8.230 nan 0.000 0.500 703 D N 3.508 123.807 120.400 -0.168 0.000 2.356 703 D HA 0.045 4.916 4.640 0.386 0.000 0.272 703 D C 1.047 177.344 176.300 -0.005 0.000 1.337 703 D CA 0.237 54.291 54.000 0.090 0.000 0.970 703 D CB 0.811 41.602 40.800 -0.014 0.000 1.092 703 D HN 0.565 nan 8.370 nan 0.000 0.516 704 V N 1.374 121.201 119.914 -0.145 0.000 3.483 704 V HA 0.058 4.410 4.120 0.386 0.000 0.301 704 V C 1.820 177.902 176.094 -0.021 0.000 1.389 704 V CA 0.383 62.536 62.300 -0.245 0.000 1.101 704 V CB -0.467 31.031 31.823 -0.541 0.000 0.971 704 V HN 0.471 nan 8.190 nan 0.000 0.434 705 S N 0.439 116.244 115.700 0.174 0.000 2.488 705 S HA -0.086 4.615 4.470 0.386 0.000 0.246 705 S C 1.373 176.094 174.600 0.201 0.000 0.992 705 S CA 1.806 60.208 58.200 0.336 0.000 0.963 705 S CB -0.458 62.959 63.200 0.361 0.000 0.754 705 S HN 0.575 nan 8.310 nan 0.000 0.519 706 M N 0.561 120.249 119.600 0.147 0.000 2.340 706 M HA 0.339 5.051 4.480 0.386 0.000 0.345 706 M C -0.275 176.089 176.300 0.107 0.000 1.008 706 M CA -0.174 55.192 55.300 0.111 0.000 0.987 706 M CB 0.334 32.980 32.600 0.077 0.000 1.598 706 M HN 0.208 nan 8.290 nan 0.000 0.569 707 D N 2.146 122.632 120.400 0.143 0.000 2.313 707 D HA 0.118 4.990 4.640 0.386 0.000 0.247 707 D C 0.694 177.139 176.300 0.243 0.000 1.094 707 D CA 0.487 54.560 54.000 0.122 0.000 0.925 707 D CB 1.658 42.469 40.800 0.018 0.000 1.188 707 D HN 0.452 nan 8.370 nan 0.000 0.430 708 E N 1.243 121.538 120.200 0.157 0.000 2.444 708 E HA -0.008 4.574 4.350 0.386 0.000 0.209 708 E C 0.401 177.075 176.600 0.123 0.000 0.806 708 E CA -0.235 56.292 56.400 0.213 0.000 1.240 708 E CB -0.083 29.699 29.700 0.136 0.000 1.238 708 E HN 0.129 nan 8.360 nan 0.000 0.591 709 D N 1.152 121.557 120.400 0.007 0.000 2.263 709 D HA -0.100 4.772 4.640 0.386 0.000 0.208 709 D C 1.795 178.005 176.300 -0.150 0.000 0.971 709 D CA 0.597 54.563 54.000 -0.056 0.000 0.867 709 D CB 0.097 40.854 40.800 -0.072 0.000 0.929 709 D HN 0.186 nan 8.370 nan 0.000 0.492 710 L N -0.846 120.186 121.223 -0.319 0.000 2.156 710 L HA -0.005 4.567 4.340 0.386 0.000 0.208 710 L C 1.022 177.539 176.870 -0.589 0.000 1.095 710 L CA 1.363 55.798 54.840 -0.675 0.000 0.770 710 L CB -0.159 41.229 42.059 -1.119 0.000 0.914 710 L HN -0.094 nan 8.230 nan 0.000 0.439 711 F N -1.365 118.604 119.950 0.032 0.000 2.641 711 F HA 0.223 4.982 4.527 0.385 0.000 0.302 711 F C 1.227 177.102 175.800 0.125 0.000 1.098 711 F CA 0.401 58.482 58.000 0.136 0.000 1.318 711 F CB -0.543 38.540 39.000 0.139 0.000 1.035 711 F HN 0.132 nan 8.300 nan 0.000 0.551 712 T N -2.507 112.152 114.554 0.174 0.000 3.380 712 T HA 0.482 5.063 4.350 0.386 0.000 0.289 712 T C 0.617 175.319 174.700 0.003 0.000 1.012 712 T CA -0.371 61.792 62.100 0.106 0.000 0.944 712 T CB -0.145 68.767 68.868 0.075 0.000 1.172 712 T HN 0.099 nan 8.240 nan 0.000 0.502 713 G N 1.185 109.978 108.800 -0.012 0.000 2.537 713 G HA2 0.613 4.805 3.960 0.386 0.000 0.273 713 G HA3 0.613 4.805 3.960 0.386 0.000 0.273 713 G C -0.950 173.859 174.900 -0.153 0.000 1.189 713 G CA -0.598 44.281 45.100 -0.368 0.000 0.881 713 G HN 0.578 nan 8.290 nan 0.000 0.535 714 D N -3.135 117.090 120.400 -0.292 0.000 2.626 714 D HA 0.518 5.390 4.640 0.386 0.000 0.278 714 D C 0.560 176.943 176.300 0.138 0.000 1.211 714 D CA -0.082 53.944 54.000 0.043 0.000 0.903 714 D CB 0.713 41.533 40.800 0.034 0.000 1.408 714 D HN 1.376 nan 8.370 nan 0.000 0.454 715 G N -0.739 108.181 108.800 0.201 0.000 2.143 715 G HA2 -0.082 4.110 3.960 0.386 0.000 0.249 715 G HA3 -0.082 4.110 3.960 0.386 0.000 0.249 715 G C -0.480 174.596 174.900 0.293 0.000 0.981 715 G CA 0.420 45.642 45.100 0.204 0.000 0.665 715 G HN 0.831 nan 8.290 nan 0.000 0.528 716 D N -2.392 118.241 120.400 0.388 0.000 2.745 716 D HA 0.181 5.052 4.640 0.386 0.000 0.221 716 D C 0.508 176.975 176.300 0.279 0.000 1.237 716 D CA -0.605 53.579 54.000 0.306 0.000 0.781 716 D CB 0.459 41.424 40.800 0.275 0.000 1.575 716 D HN -0.052 nan 8.370 nan 0.000 0.482 717 Y N 2.644 122.983 120.300 0.065 0.000 2.384 717 Y HA -0.134 4.648 4.550 0.387 0.000 0.289 717 Y C 2.175 178.016 175.900 -0.099 0.000 1.152 717 Y CA 2.224 60.346 58.100 0.037 0.000 1.258 717 Y CB -0.048 38.446 38.460 0.056 0.000 0.979 717 Y HN 0.564 nan 8.280 nan 0.000 0.549 718 Q N -0.733 118.888 119.800 -0.298 0.000 2.152 718 Q HA -0.224 4.348 4.340 0.386 0.000 0.206 718 Q C 1.522 176.952 176.000 -0.950 0.000 0.985 718 Q CA 2.142 57.398 55.803 -0.912 0.000 0.863 718 Q CB -0.387 27.808 28.738 -0.905 0.000 0.904 718 Q HN 0.498 nan 8.270 nan 0.000 0.422 719 F N 0.636 120.522 119.950 -0.107 0.000 2.615 719 F HA -0.005 4.753 4.527 0.385 0.000 0.297 719 F C 1.755 177.578 175.800 0.038 0.000 1.124 719 F CA 0.499 58.550 58.000 0.085 0.000 1.451 719 F CB 0.000 39.112 39.000 0.187 0.000 1.103 719 F HN 0.085 nan 8.300 nan 0.000 0.569 720 D N 0.398 120.813 120.400 0.025 0.000 2.224 720 D HA -0.082 4.790 4.640 0.386 0.000 0.205 720 D C 2.414 178.604 176.300 -0.184 0.000 0.965 720 D CA 0.902 54.910 54.000 0.013 0.000 0.852 720 D CB 0.102 40.981 40.800 0.132 0.000 0.947 720 D HN 0.163 nan 8.370 nan 0.000 0.494 721 I N 0.749 120.971 120.570 -0.581 0.000 2.252 721 I HA -0.247 4.154 4.170 0.386 0.000 0.245 721 I C 2.230 178.132 176.117 -0.358 0.000 1.102 721 I CA 1.001 61.822 61.300 -0.799 0.000 1.385 721 I CB -1.462 35.487 38.000 -1.752 0.000 1.064 721 I HN 0.014 nan 8.210 nan 0.000 0.414 722 Y N 1.484 121.773 120.300 -0.018 0.000 2.128 722 Y HA -0.197 4.585 4.550 0.388 0.000 0.284 722 Y C 2.890 179.098 175.900 0.513 0.000 1.154 722 Y CA 1.302 59.583 58.100 0.300 0.000 1.149 722 Y CB -1.053 37.514 38.460 0.178 0.000 0.976 722 Y HN 0.111 nan 8.280 nan 0.000 0.505 723 R N -0.096 120.708 120.500 0.506 0.000 2.091 723 R HA -0.160 4.411 4.340 0.386 0.000 0.238 723 R C 2.259 178.661 176.300 0.170 0.000 1.136 723 R CA 1.640 57.950 56.100 0.351 0.000 0.959 723 R CB -0.738 29.709 30.300 0.245 0.000 0.856 723 R HN 0.351 nan 8.270 nan 0.000 0.437 724 L N 0.123 121.391 121.223 0.075 0.000 2.083 724 L HA -0.182 4.390 4.340 0.386 0.000 0.209 724 L C 2.587 179.448 176.870 -0.016 0.000 1.083 724 L CA 1.245 56.081 54.840 -0.006 0.000 0.752 724 L CB -0.279 41.727 42.059 -0.089 0.000 0.899 724 L HN 0.250 nan 8.230 nan 0.000 0.433 725 M N -0.498 119.134 119.600 0.054 0.000 2.086 725 M HA -0.248 4.464 4.480 0.386 0.000 0.261 725 M C 2.416 178.618 176.300 -0.163 0.000 1.067 725 M CA 1.756 57.074 55.300 0.030 0.000 1.116 725 M CB -0.360 32.453 32.600 0.355 0.000 1.348 725 M HN 0.140 nan 8.290 nan 0.000 0.407 726 K N 0.975 121.419 120.400 0.072 0.000 2.026 726 K HA -0.220 4.332 4.320 0.386 0.000 0.208 726 K C 2.064 178.523 176.600 -0.235 0.000 1.048 726 K CA 1.649 57.861 56.287 -0.126 0.000 0.929 726 K CB -0.127 32.284 32.500 -0.147 0.000 0.713 726 K HN 0.164 nan 8.250 nan 0.000 0.439 727 K N 0.937 121.258 120.400 -0.131 0.000 2.032 727 K HA -0.249 4.302 4.320 0.386 0.000 0.209 727 K C 2.038 178.530 176.600 -0.180 0.000 1.048 727 K CA 2.101 58.313 56.287 -0.126 0.000 0.927 727 K CB -0.170 32.293 32.500 -0.062 0.000 0.712 727 K HN 0.235 nan 8.250 nan 0.000 0.441 728 E N 1.248 121.325 120.200 -0.205 0.000 2.204 728 E HA -0.183 4.398 4.350 0.386 0.000 0.194 728 E C 1.040 177.334 176.600 -0.510 0.000 0.989 728 E CA 1.685 57.931 56.400 -0.256 0.000 0.824 728 E CB -0.144 29.467 29.700 -0.150 0.000 0.756 728 E HN 0.583 nan 8.360 nan 0.000 0.477 729 N N -0.114 118.186 118.700 -0.666 0.000 2.204 729 N HA 0.010 4.982 4.740 0.386 0.000 0.219 729 N C -0.488 174.739 175.510 -0.471 0.000 1.151 729 N CA 0.148 52.706 53.050 -0.821 0.000 0.867 729 N CB -0.155 37.692 38.487 -1.067 0.000 1.043 729 N HN 0.048 nan 8.380 nan 0.000 0.516 730 N N 1.199 119.691 118.700 -0.347 0.000 2.725 730 N HA -0.268 4.704 4.740 0.386 0.000 0.249 730 N C -0.394 174.994 175.510 -0.203 0.000 1.103 730 N CA 1.157 54.078 53.050 -0.216 0.000 0.707 730 N CB -1.686 36.719 38.487 -0.136 0.000 1.043 730 N HN 0.589 nan 8.380 nan 0.000 0.553 731 N N -0.999 117.513 118.700 -0.314 0.000 2.753 731 N HA -0.226 4.746 4.740 0.386 0.000 0.251 731 N C -0.850 174.608 175.510 -0.088 0.000 1.097 731 N CA 1.250 54.221 53.050 -0.132 0.000 0.786 731 N CB -0.592 37.919 38.487 0.040 0.000 1.137 731 N HN 0.507 nan 8.380 nan 0.000 0.566 732 R N -0.399 119.938 120.500 -0.271 0.000 2.230 732 R HA 0.167 4.738 4.340 0.386 0.000 0.337 732 R C 0.118 176.259 176.300 -0.265 0.000 1.063 732 R CA -0.291 55.735 56.100 -0.122 0.000 0.935 732 R CB 0.018 30.276 30.300 -0.070 0.000 1.121 732 R HN 0.309 nan 8.270 nan 0.000 0.486 733 W N 1.197 122.535 121.300 0.063 0.000 3.197 733 W HA 0.183 5.076 4.660 0.388 0.000 0.274 733 W C 1.777 178.027 176.519 -0.449 0.000 1.297 733 W CA -0.072 57.299 57.345 0.044 0.000 1.662 733 W CB 0.527 30.168 29.460 0.302 0.000 1.106 733 W HN 0.720 nan 8.180 nan 0.000 0.663 734 G N 0.127 108.528 108.800 -0.665 0.000 2.712 734 G HA2 -0.047 4.144 3.960 0.386 0.000 0.212 734 G HA3 -0.047 4.144 3.960 0.386 0.000 0.212 734 G C 0.444 175.080 174.900 -0.440 0.000 1.142 734 G CA -0.200 44.166 45.100 -1.223 0.000 0.789 734 G HN 0.154 nan 8.290 nan 0.000 0.535 735 E N -0.365 119.715 120.200 -0.199 0.000 2.404 735 E HA 0.103 4.685 4.350 0.386 0.000 0.261 735 E C -1.053 175.552 176.600 0.008 0.000 1.074 735 E CA -0.569 55.788 56.400 -0.072 0.000 0.917 735 E CB 0.934 30.655 29.700 0.037 0.000 0.965 735 E HN 0.151 nan 8.360 nan 0.000 0.433 736 Y N 2.889 123.052 120.300 -0.229 0.000 2.425 736 Y HA 0.101 4.882 4.550 0.386 0.000 0.347 736 Y C -0.727 174.963 175.900 -0.350 0.000 0.976 736 Y CA -0.520 57.470 58.100 -0.183 0.000 1.190 736 Y CB 0.247 38.633 38.460 -0.123 0.000 1.136 736 Y HN 0.412 nan 8.280 nan 0.000 0.517 737 H N 8.458 127.394 119.070 -0.223 0.000 2.607 737 H HA 0.210 4.998 4.556 0.385 0.000 0.248 737 H C -2.140 173.042 175.328 -0.243 0.000 1.355 737 H CA -1.676 54.215 56.048 -0.261 0.000 1.524 737 H CB 1.318 31.009 29.762 -0.117 0.000 1.563 737 H HN 0.506 nan 8.280 nan 0.000 0.509 738 P HA -0.156 nan 4.420 nan 0.000 0.226 738 P C 1.548 178.896 177.300 0.080 0.000 1.153 738 P CA 0.638 63.645 63.100 -0.156 0.000 0.777 738 P CB 0.083 31.641 31.700 -0.237 0.000 0.794 739 Y N 1.992 122.264 120.300 -0.046 0.000 2.298 739 Y HA -0.246 4.536 4.550 0.386 0.000 0.287 739 Y C 2.365 178.282 175.900 0.028 0.000 1.164 739 Y CA 1.609 59.712 58.100 0.005 0.000 1.229 739 Y CB -0.992 37.461 38.460 -0.011 0.000 0.977 739 Y HN 0.061 nan 8.280 nan 0.000 0.538 740 S N -0.389 115.356 115.700 0.076 0.000 2.399 740 S HA -0.214 4.488 4.470 0.386 0.000 0.231 740 S C 1.838 176.515 174.600 0.127 0.000 1.022 740 S CA 1.377 59.606 58.200 0.048 0.000 0.983 740 S CB -0.588 62.722 63.200 0.183 0.000 0.803 740 S HN 0.519 nan 8.310 nan 0.000 0.480 741 N N 1.534 120.331 118.700 0.162 0.000 2.223 741 N HA -0.004 4.968 4.740 0.386 0.000 0.185 741 N C 1.725 177.318 175.510 0.139 0.000 1.016 741 N CA 1.271 54.450 53.050 0.214 0.000 0.863 741 N CB -0.623 37.983 38.487 0.198 0.000 0.983 741 N HN 0.388 nan 8.380 nan 0.000 0.429 742 V N 1.559 121.473 119.914 -0.001 0.000 2.379 742 V HA -0.094 4.257 4.120 0.386 0.000 0.245 742 V C 2.403 178.389 176.094 -0.179 0.000 1.044 742 V CA 0.875 63.128 62.300 -0.078 0.000 1.036 742 V CB -0.435 31.309 31.823 -0.133 0.000 0.664 742 V HN 0.194 nan 8.190 nan 0.000 0.453 743 L N -1.596 119.409 121.223 -0.363 0.000 2.042 743 L HA -0.218 4.353 4.340 0.386 0.000 0.210 743 L C 2.418 179.099 176.870 -0.314 0.000 1.076 743 L CA 2.120 56.711 54.840 -0.415 0.000 0.749 743 L CB -0.539 41.180 42.059 -0.567 0.000 0.893 743 L HN 0.382 nan 8.230 nan 0.000 0.432 744 W N -0.069 121.183 121.300 -0.079 0.000 2.381 744 W HA -0.124 4.768 4.660 0.387 0.000 0.301 744 W C 2.424 178.998 176.519 0.092 0.000 1.205 744 W CA 0.478 57.812 57.345 -0.017 0.000 1.285 744 W CB -0.238 29.197 29.460 -0.041 0.000 1.133 744 W HN 0.011 nan 8.180 nan 0.000 0.521 745 L N -0.904 120.479 121.223 0.267 0.000 2.083 745 L HA -0.274 4.297 4.340 0.386 0.000 0.209 745 L C 2.642 179.604 176.870 0.153 0.000 1.083 745 L CA 1.356 56.319 54.840 0.205 0.000 0.752 745 L CB -1.042 41.121 42.059 0.173 0.000 0.899 745 L HN 0.201 nan 8.230 nan 0.000 0.433 746 H N -0.624 118.441 119.070 -0.008 0.000 2.326 746 H HA -0.254 4.533 4.556 0.386 0.000 0.301 746 H C 2.294 177.724 175.328 0.170 0.000 1.081 746 H CA 2.181 58.226 56.048 -0.005 0.000 1.334 746 H CB -0.084 29.622 29.762 -0.093 0.000 1.385 746 H HN 0.380 nan 8.280 nan 0.000 0.504 747 Y N 1.478 121.806 120.300 0.047 0.000 2.151 747 Y HA -0.242 4.540 4.550 0.387 0.000 0.284 747 Y C 2.465 178.368 175.900 0.005 0.000 1.166 747 Y CA 1.746 59.816 58.100 -0.050 0.000 1.163 747 Y CB -0.687 37.478 38.460 -0.491 0.000 0.974 747 Y HN 0.129 nan 8.280 nan 0.000 0.511 748 L N -0.562 120.595 121.223 -0.110 0.000 2.141 748 L HA -0.191 4.381 4.340 0.386 0.000 0.209 748 L C 2.328 179.107 176.870 -0.152 0.000 1.094 748 L CA 1.687 56.409 54.840 -0.195 0.000 0.763 748 L CB -0.767 41.349 42.059 0.095 0.000 0.908 748 L HN 0.263 nan 8.230 nan 0.000 0.437 749 T N -1.362 113.163 114.554 -0.047 0.000 2.777 749 T HA -0.210 4.372 4.350 0.386 0.000 0.266 749 T C 1.626 176.221 174.700 -0.175 0.000 1.040 749 T CA 1.355 63.454 62.100 -0.002 0.000 1.141 749 T CB -0.236 68.700 68.868 0.115 0.000 0.868 749 T HN 0.422 nan 8.240 nan 0.000 0.444 750 D N 1.196 121.442 120.400 -0.257 0.000 2.092 750 D HA -0.174 4.697 4.640 0.386 0.000 0.193 750 D C 2.013 178.097 176.300 -0.360 0.000 0.994 750 D CA 1.122 54.895 54.000 -0.377 0.000 0.828 750 D CB 0.037 40.707 40.800 -0.217 0.000 0.963 750 D HN 0.126 nan 8.370 nan 0.000 0.450 751 K N 0.135 120.266 120.400 -0.449 0.000 2.020 751 K HA -0.163 4.389 4.320 0.386 0.000 0.212 751 K C 2.261 178.710 176.600 -0.251 0.000 1.050 751 K CA 0.908 56.890 56.287 -0.509 0.000 0.929 751 K CB -0.588 31.444 32.500 -0.780 0.000 0.714 751 K HN 0.327 nan 8.250 nan 0.000 0.443 752 M N 0.609 120.125 119.600 -0.140 0.000 2.108 752 M HA -0.175 4.537 4.480 0.386 0.000 0.257 752 M C 2.390 178.705 176.300 0.026 0.000 1.071 752 M CA 1.579 56.882 55.300 0.004 0.000 1.093 752 M CB -1.083 31.555 32.600 0.064 0.000 1.345 752 M HN 0.099 nan 8.290 nan 0.000 0.403 753 L N -1.009 120.163 121.223 -0.086 0.000 2.179 753 L HA -0.149 4.423 4.340 0.386 0.000 0.208 753 L C 2.297 179.114 176.870 -0.089 0.000 1.096 753 L CA 0.984 55.768 54.840 -0.093 0.000 0.779 753 L CB -0.325 41.592 42.059 -0.236 0.000 0.922 753 L HN 0.299 nan 8.230 nan 0.000 0.443 754 K N -1.003 119.311 120.400 -0.142 0.000 2.335 754 K HA 0.096 4.648 4.320 0.386 0.000 0.195 754 K C 1.330 177.880 176.600 -0.084 0.000 1.058 754 K CA 0.325 56.539 56.287 -0.122 0.000 0.988 754 K CB 0.503 32.902 32.500 -0.168 0.000 0.880 754 K HN 0.227 nan 8.250 nan 0.000 0.513 755 Q N -0.427 119.315 119.800 -0.096 0.000 2.140 755 Q HA 0.243 4.814 4.340 0.386 0.000 0.227 755 Q C -0.480 175.526 176.000 0.010 0.000 0.798 755 Q CA -0.192 55.589 55.803 -0.037 0.000 0.987 755 Q CB 1.024 29.692 28.738 -0.116 0.000 1.161 755 Q HN 0.076 nan 8.270 nan 0.000 0.480 756 M N 1.341 120.893 119.600 -0.079 0.000 2.144 756 M HA 0.213 4.925 4.480 0.386 0.000 0.356 756 M C 0.193 176.285 176.300 -0.346 0.000 1.217 756 M CA 0.166 55.290 55.300 -0.293 0.000 1.087 756 M CB 0.959 33.216 32.600 -0.572 0.000 1.609 756 M HN -0.147 nan 8.290 nan 0.000 0.467 757 T N 3.843 118.192 114.554 -0.340 0.000 2.821 757 T HA 0.596 5.178 4.350 0.386 0.000 0.307 757 T C -0.810 173.748 174.700 -0.237 0.000 1.034 757 T CA -0.414 61.575 62.100 -0.186 0.000 0.953 757 T CB -0.162 68.668 68.868 -0.063 0.000 0.968 757 T HN 0.305 nan 8.240 nan 0.000 0.462 758 F N 3.074 123.031 119.950 0.011 0.000 2.375 758 F HA 0.463 5.222 4.527 0.386 0.000 0.333 758 F C 1.753 177.556 175.800 0.005 0.000 1.104 758 F CA -0.825 57.180 58.000 0.007 0.000 1.149 758 F CB 1.287 40.289 39.000 0.003 0.000 1.190 758 F HN 0.531 nan 8.300 nan 0.000 0.533 759 K N 0.102 120.617 120.400 0.191 0.000 2.217 759 K HA 0.007 4.559 4.320 0.386 0.000 0.202 759 K C 0.489 177.148 176.600 0.099 0.000 1.051 759 K CA 0.983 57.334 56.287 0.107 0.000 0.952 759 K CB -0.078 32.467 32.500 0.075 0.000 0.736 759 K HN 0.637 nan 8.250 nan 0.000 0.453 763 N N 0.226 118.918 118.700 -0.014 0.000 4.324 763 N HA -0.067 4.905 4.740 0.386 0.000 0.316 763 N C -0.722 174.773 175.510 -0.027 0.000 0.956 763 N CA 0.929 53.964 53.050 -0.026 0.000 1.210 763 N CB -0.821 37.636 38.487 -0.050 0.000 1.560 763 N HN 0.954 nan 8.380 nan 0.000 0.314 764 T N -1.152 113.380 114.554 -0.036 0.000 2.912 764 T HA 0.653 5.235 4.350 0.386 0.000 0.288 764 T C -2.116 172.564 174.700 -0.033 0.000 1.030 764 T CA -1.363 60.720 62.100 -0.030 0.000 1.020 764 T CB 2.208 71.059 68.868 -0.028 0.000 1.056 764 T HN 0.253 nan 8.240 nan 0.000 0.480 765 P HA -0.231 nan 4.420 nan 0.000 0.219 765 P C 1.628 178.909 177.300 -0.031 0.000 1.151 765 P CA 1.850 64.936 63.100 -0.025 0.000 0.850 765 P CB -0.247 31.442 31.700 -0.018 0.000 0.784 766 A N -1.360 121.440 122.820 -0.033 0.000 1.902 766 A HA -0.194 4.358 4.320 0.386 0.000 0.217 766 A C 2.116 179.668 177.584 -0.054 0.000 1.181 766 A CA 1.980 53.994 52.037 -0.038 0.000 0.623 766 A CB -1.097 17.882 19.000 -0.035 0.000 0.818 766 A HN 0.086 nan 8.150 nan 0.000 0.443 767 M N -1.726 117.834 119.600 -0.067 0.000 2.357 767 M HA 0.032 4.743 4.480 0.386 0.000 0.266 767 M C 1.961 178.205 176.300 -0.094 0.000 1.095 767 M CA 1.100 56.340 55.300 -0.099 0.000 1.156 767 M CB -0.816 31.708 32.600 -0.126 0.000 1.365 767 M HN 0.208 nan 8.290 nan 0.000 0.447 768 K N 1.252 121.611 120.400 -0.069 0.000 2.052 768 K HA -0.246 4.305 4.320 0.386 0.000 0.215 768 K C 1.990 178.561 176.600 -0.048 0.000 1.053 768 K CA 1.981 58.237 56.287 -0.052 0.000 0.934 768 K CB -0.623 31.855 32.500 -0.036 0.000 0.717 768 K HN 0.399 nan 8.250 nan 0.000 0.450 769 Q N -0.130 119.644 119.800 -0.044 0.000 2.061 769 Q HA -0.177 4.394 4.340 0.386 0.000 0.204 769 Q C 1.868 177.840 176.000 -0.047 0.000 0.984 769 Q CA 1.655 57.435 55.803 -0.038 0.000 0.846 769 Q CB -0.033 28.686 28.738 -0.033 0.000 0.902 769 Q HN 0.226 nan 8.270 nan 0.000 0.421 770 I N 0.990 121.521 120.570 -0.064 0.000 2.179 770 I HA -0.258 4.144 4.170 0.386 0.000 0.242 770 I C 2.393 178.463 176.117 -0.078 0.000 1.088 770 I CA 1.495 62.748 61.300 -0.079 0.000 1.357 770 I CB -1.151 36.789 38.000 -0.100 0.000 1.051 770 I HN 0.256 nan 8.210 nan 0.000 0.409 771 K N 1.423 121.772 120.400 -0.086 0.000 2.015 771 K HA -0.225 4.326 4.320 0.386 0.000 0.216 771 K C 2.279 178.858 176.600 -0.035 0.000 1.052 771 K CA 1.784 58.029 56.287 -0.069 0.000 0.937 771 K CB -0.323 32.135 32.500 -0.070 0.000 0.719 771 K HN 0.086 nan 8.250 nan 0.000 0.446 772 R N 0.163 120.647 120.500 -0.027 0.000 2.133 772 R HA -0.162 4.410 4.340 0.386 0.000 0.247 772 R C 2.318 178.623 176.300 0.009 0.000 1.151 772 R CA 2.076 58.172 56.100 -0.007 0.000 0.971 772 R CB -0.182 30.113 30.300 -0.007 0.000 0.866 772 R HN 0.232 nan 8.270 nan 0.000 0.447 773 K N 0.039 120.435 120.400 -0.008 0.000 2.103 773 K HA -0.041 4.511 4.320 0.386 0.000 0.204 773 K C 2.015 178.631 176.600 0.026 0.000 1.052 773 K CA 1.021 57.307 56.287 -0.002 0.000 0.945 773 K CB 0.049 32.518 32.500 -0.051 0.000 0.722 773 K HN 0.196 nan 8.250 nan 0.000 0.443 774 I N 0.489 121.064 120.570 0.009 0.000 2.353 774 I HA -0.228 4.173 4.170 0.386 0.000 0.248 774 I C 2.520 178.735 176.117 0.164 0.000 1.119 774 I CA 0.856 62.201 61.300 0.076 0.000 1.417 774 I CB -0.222 37.792 38.000 0.023 0.000 1.078 774 I HN 0.122 nan 8.210 nan 0.000 0.421 775 Q N 1.523 121.374 119.800 0.085 0.000 2.050 775 Q HA -0.257 4.315 4.340 0.386 0.000 0.202 775 Q C 2.177 178.264 176.000 0.146 0.000 0.980 775 Q CA 1.830 57.688 55.803 0.093 0.000 0.840 775 Q CB -0.292 28.469 28.738 0.037 0.000 0.898 775 Q HN 0.378 nan 8.270 nan 0.000 0.424 776 E N -0.765 119.513 120.200 0.130 0.000 2.110 776 E HA -0.192 4.389 4.350 0.386 0.000 0.193 776 E C 1.794 178.528 176.600 0.224 0.000 0.988 776 E CA 1.107 57.597 56.400 0.151 0.000 0.804 776 E CB -0.345 29.431 29.700 0.127 0.000 0.745 776 E HN 0.450 nan 8.360 nan 0.000 0.458 777 F N 1.972 121.946 119.950 0.040 0.000 2.095 777 F HA -0.244 4.515 4.527 0.386 0.000 0.298 777 F C 2.453 178.248 175.800 -0.008 0.000 1.104 777 F CA 2.211 60.148 58.000 -0.105 0.000 1.232 777 F CB -0.806 38.018 39.000 -0.294 0.000 0.987 777 F HN 0.201 nan 8.300 nan 0.000 0.475 778 H N 0.623 119.648 119.070 -0.075 0.000 2.387 778 H HA -0.111 4.677 4.556 0.386 0.000 0.299 778 H C 2.094 177.423 175.328 0.002 0.000 1.099 778 H CA 1.793 57.761 56.048 -0.134 0.000 1.315 778 H CB 0.007 29.713 29.762 -0.092 0.000 1.380 778 H HN 0.295 nan 8.280 nan 0.000 0.513 779 R N -0.296 120.216 120.500 0.020 0.000 2.240 779 R HA -0.018 4.554 4.340 0.386 0.000 0.203 779 R C 1.891 178.203 176.300 0.020 0.000 1.011 779 R CA 1.297 57.398 56.100 0.001 0.000 1.007 779 R CB 0.238 30.576 30.300 0.063 0.000 0.911 779 R HN 0.433 nan 8.270 nan 0.000 0.468 780 T N -2.532 112.059 114.554 0.062 0.000 2.955 780 T HA 0.054 4.636 4.350 0.386 0.000 0.251 780 T C 1.911 176.748 174.700 0.228 0.000 1.002 780 T CA -0.186 62.021 62.100 0.179 0.000 0.970 780 T CB 0.063 69.113 68.868 0.304 0.000 1.091 780 T HN 0.107 nan 8.240 nan 0.000 0.495 781 M N 0.980 120.552 119.600 -0.047 0.000 2.267 781 M HA 0.158 4.870 4.480 0.386 0.000 0.263 781 M C 1.659 178.021 176.300 0.103 0.000 1.063 781 M CA 1.467 56.647 55.300 -0.200 0.000 1.090 781 M CB -1.075 31.100 32.600 -0.709 0.000 1.392 781 M HN 0.156 nan 8.290 nan 0.000 0.422 782 L N 1.101 122.359 121.223 0.058 0.000 2.551 782 L HA -0.039 4.533 4.340 0.386 0.000 0.228 782 L C 0.869 177.915 176.870 0.293 0.000 1.153 782 L CA 0.249 55.160 54.840 0.119 0.000 0.851 782 L CB -0.657 41.341 42.059 -0.101 0.000 0.959 782 L HN 0.414 nan 8.230 nan 0.000 0.451 783 N N -0.105 118.779 118.700 0.306 0.000 2.389 783 N HA 0.195 5.167 4.740 0.386 0.000 0.237 783 N C -0.681 174.883 175.510 0.090 0.000 1.148 783 N CA 0.281 53.429 53.050 0.163 0.000 0.854 783 N CB 0.177 38.709 38.487 0.076 0.000 1.115 783 N HN 0.115 nan 8.380 nan 0.000 0.492 784 F N -0.819 119.205 119.950 0.122 0.000 2.603 784 F HA 0.224 4.982 4.527 0.386 0.000 0.317 784 F C 1.407 177.304 175.800 0.160 0.000 1.066 784 F CA -0.981 57.099 58.000 0.132 0.000 0.941 784 F CB 1.573 40.682 39.000 0.181 0.000 1.291 784 F HN -0.121 nan 8.300 nan 0.000 0.472 785 S N -0.796 115.062 115.700 0.263 0.000 2.535 785 S HA 0.296 4.998 4.470 0.386 0.000 0.214 785 S C 0.027 174.770 174.600 0.238 0.000 0.980 785 S CA 0.370 58.663 58.200 0.154 0.000 0.907 785 S CB -0.283 62.930 63.200 0.021 0.000 0.790 785 S HN 0.675 nan 8.310 nan 0.000 0.510 786 S N -1.134 114.734 115.700 0.281 0.000 2.611 786 S HA 0.713 5.415 4.470 0.386 0.000 0.270 786 S C 0.561 175.299 174.600 0.229 0.000 1.131 786 S CA -0.496 57.836 58.200 0.219 0.000 0.826 786 S CB 0.695 63.994 63.200 0.165 0.000 1.095 786 S HN 0.465 nan 8.310 nan 0.000 0.461 787 A N 1.196 124.134 122.820 0.196 0.000 1.978 787 A HA 0.043 4.595 4.320 0.386 0.000 0.220 787 A C 1.983 179.668 177.584 0.168 0.000 1.170 787 A CA 2.429 54.569 52.037 0.173 0.000 0.636 787 A CB -1.663 17.430 19.000 0.155 0.000 0.810 787 A HN 0.950 nan 8.150 nan 0.000 0.448 788 T N -0.267 114.397 114.554 0.183 0.000 2.746 788 T HA -0.141 4.440 4.350 0.386 0.000 0.267 788 T C 1.716 176.544 174.700 0.213 0.000 1.039 788 T CA 1.599 63.807 62.100 0.180 0.000 1.142 788 T CB -0.370 68.606 68.868 0.181 0.000 0.866 788 T HN 0.590 nan 8.240 nan 0.000 0.444 789 D N 0.797 121.346 120.400 0.249 0.000 2.117 789 D HA -0.023 4.848 4.640 0.386 0.000 0.197 789 D C 2.063 178.631 176.300 0.446 0.000 0.987 789 D CA 0.817 55.016 54.000 0.330 0.000 0.829 789 D CB -0.339 40.672 40.800 0.352 0.000 0.961 789 D HN 0.263 nan 8.370 nan 0.000 0.460 790 L N -0.249 121.194 121.223 0.368 0.000 2.005 790 L HA -0.146 4.425 4.340 0.386 0.000 0.207 790 L C 2.479 179.585 176.870 0.394 0.000 1.072 790 L CA 0.645 55.651 54.840 0.277 0.000 0.744 790 L CB -0.403 41.790 42.059 0.222 0.000 0.895 790 L HN 0.179 nan 8.230 nan 0.000 0.433 791 L N -0.368 121.009 121.223 0.257 0.000 2.013 791 L HA -0.297 4.274 4.340 0.386 0.000 0.212 791 L C 2.423 179.468 176.870 0.290 0.000 1.073 791 L CA 2.035 56.965 54.840 0.149 0.000 0.753 791 L CB -0.600 41.471 42.059 0.019 0.000 0.890 791 L HN 0.301 nan 8.230 nan 0.000 0.432 792 C N -1.070 118.394 119.300 0.273 0.000 2.495 792 C HA 0.050 4.742 4.460 0.386 0.000 0.275 792 C C 2.364 177.513 174.990 0.265 0.000 1.392 792 C CA 0.144 59.314 59.018 0.252 0.000 1.766 792 C CB -0.548 27.320 27.740 0.213 0.000 1.933 792 C HN 0.625 nan 8.230 nan 0.000 0.519 793 Q N -1.373 118.630 119.800 0.339 0.000 2.322 793 Q HA 0.173 4.745 4.340 0.386 0.000 0.250 793 Q C 0.559 176.774 176.000 0.358 0.000 0.853 793 Q CA 0.248 56.263 55.803 0.352 0.000 0.951 793 Q CB -0.313 28.680 28.738 0.425 0.000 1.114 793 Q HN 0.676 nan 8.270 nan 0.000 0.523 794 H N 1.798 121.015 119.070 0.244 0.000 2.764 794 H HA 0.070 4.858 4.556 0.386 0.000 0.341 794 H C 1.107 176.400 175.328 -0.058 0.000 1.072 794 H CA 0.751 56.809 56.048 0.016 0.000 1.444 794 H CB 1.274 30.874 29.762 -0.270 0.000 1.458 794 H HN 0.119 nan 8.280 nan 0.000 0.572 795 S N 4.157 119.756 115.700 -0.168 0.000 2.474 795 S HA -0.156 4.546 4.470 0.386 0.000 0.235 795 S C 2.032 176.587 174.600 -0.076 0.000 0.997 795 S CA 0.570 58.728 58.200 -0.070 0.000 0.949 795 S CB -0.100 63.040 63.200 -0.101 0.000 0.766 795 S HN 0.548 nan 8.310 nan 0.000 0.517 796 L N 0.453 121.620 121.223 -0.093 0.000 2.131 796 L HA 0.200 4.772 4.340 0.386 0.000 0.210 796 L C 1.015 177.476 176.870 -0.682 0.000 1.092 796 L CA 1.537 56.011 54.840 -0.609 0.000 0.759 796 L CB -0.662 40.550 42.059 -1.413 0.000 0.903 796 L HN 0.358 nan 8.230 nan 0.000 0.435 797 F N -0.911 118.924 119.950 -0.191 0.000 2.641 797 F HA 0.296 5.055 4.527 0.387 0.000 0.302 797 F C 1.064 176.816 175.800 -0.081 0.000 1.098 797 F CA -0.591 57.203 58.000 -0.345 0.000 1.318 797 F CB -0.724 37.959 39.000 -0.527 0.000 1.035 797 F HN -0.096 nan 8.300 nan 0.000 0.551 798 K N 0.000 120.439 120.400 0.065 0.000 2.780 798 K HA 0.000 4.552 4.320 0.386 0.000 0.191 798 K CA 0.000 56.339 56.287 0.086 0.000 0.838 798 K CB 0.000 32.538 32.500 0.064 0.000 1.064 798 K HN 0.000 nan 8.250 nan 0.000 0.543