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 3bgl_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVNA KHIPAYKLET LIETHERGVS DATA SEQUENCE IRRQLLSKKL SEPSSLQYLP YRDYNYSLVM GACCENVIGY MPIPVGVAGP DATA SEQUENCE LCLDEKEFQV PMATTEGCLV ASTNRGCRAI GLGGGASSRV LADGMTRGPV DATA SEQUENCE VRLPRACDSA EVKAWLETSE GFAVIKEAFD STSRFARLQK LHTSIAGRNL DATA SEQUENCE YIRFQSRSGD AMGMNMISKG TEKALSKLHE YFPEMQILAV SGNYCTDKKP DATA SEQUENCE AAINWIEGRG KSVVCEAVIP AKVVREVLKT TTEAMIEVNI NKNLVGSAMA DATA SEQUENCE GSIGGYNAHA ANIVTAIYIA CGQDAAQNVG SSNCITLMEA SGPTNEDLYI DATA SEQUENCE SCTMPSIEIG TVGGGTNLLP QQACLQMLGV QGACKDNPGE NARQLARIVC DATA SEQUENCE GTVMAGELSL MAALAAG 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 444 P HA 0.000 nan 4.420 nan 0.000 0.216 444 P C 0.000 177.325 177.300 0.041 0.000 1.155 444 P CA 0.000 63.117 63.100 0.029 0.000 0.800 444 P CB 0.000 31.713 31.700 0.022 0.000 0.726 445 N N -0.195 118.539 118.700 0.058 0.000 2.413 445 N HA -0.017 4.726 4.740 0.005 0.000 0.193 445 N C 1.176 176.709 175.510 0.038 0.000 1.043 445 N CA 0.724 53.836 53.050 0.103 0.000 0.910 445 N CB -0.095 38.507 38.487 0.192 0.000 1.111 445 N HN 0.560 nan 8.380 nan 0.000 0.452 446 E N 0.909 121.118 120.200 0.014 0.000 2.274 446 E HA -0.081 4.272 4.350 0.005 0.000 0.194 446 E C 1.369 177.934 176.600 -0.059 0.000 0.996 446 E CA 0.427 56.789 56.400 -0.064 0.000 0.840 446 E CB 0.257 29.938 29.700 -0.032 0.000 0.772 446 E HN 0.342 nan 8.360 nan 0.000 0.491 447 E N -0.336 119.849 120.200 -0.025 0.000 2.112 447 E HA -0.132 4.221 4.350 0.005 0.000 0.190 447 E C 1.995 178.583 176.600 -0.021 0.000 0.979 447 E CA 0.534 56.922 56.400 -0.020 0.000 0.814 447 E CB 0.047 29.745 29.700 -0.003 0.000 0.762 447 E HN 0.320 nan 8.360 nan 0.000 0.460 448 C N 0.635 119.927 119.300 -0.014 0.000 2.413 448 C HA -0.119 4.344 4.460 0.005 0.000 0.277 448 C C 2.669 177.638 174.990 -0.035 0.000 1.265 448 C CA 0.412 59.426 59.018 -0.007 0.000 1.752 448 C CB -0.966 26.782 27.740 0.013 0.000 1.998 448 C HN 0.447 nan 8.230 nan 0.000 0.489 449 L N 0.174 121.347 121.223 -0.084 0.000 2.042 449 L HA -0.225 4.118 4.340 0.005 0.000 0.210 449 L C 2.879 179.699 176.870 -0.084 0.000 1.076 449 L CA 1.497 56.263 54.840 -0.124 0.000 0.749 449 L CB -0.471 41.448 42.059 -0.233 0.000 0.893 449 L HN 0.429 nan 8.230 nan 0.000 0.432 450 Q N -0.513 119.245 119.800 -0.069 0.000 2.123 450 Q HA -0.138 4.205 4.340 0.005 0.000 0.199 450 Q C 2.280 178.248 176.000 -0.053 0.000 0.966 450 Q CA 1.324 57.093 55.803 -0.058 0.000 0.845 450 Q CB -0.056 28.652 28.738 -0.050 0.000 0.907 450 Q HN 0.583 nan 8.270 nan 0.000 0.439 451 I N 0.661 121.206 120.570 -0.042 0.000 2.454 451 I HA -0.267 3.906 4.170 0.005 0.000 0.254 451 I C 2.085 178.175 176.117 -0.044 0.000 1.156 451 I CA 0.655 61.929 61.300 -0.043 0.000 1.433 451 I CB -0.163 37.837 38.000 0.001 0.000 1.082 451 I HN 0.112 nan 8.210 nan 0.000 0.432 452 L N 0.290 121.493 121.223 -0.034 0.000 2.056 452 L HA -0.123 4.220 4.340 0.005 0.000 0.207 452 L C 2.655 179.498 176.870 -0.044 0.000 1.078 452 L CA 1.773 56.594 54.840 -0.031 0.000 0.749 452 L CB -0.979 41.062 42.059 -0.031 0.000 0.901 452 L HN 0.281 nan 8.230 nan 0.000 0.433 453 G N -0.640 108.130 108.800 -0.051 0.000 2.418 453 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 453 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 453 G C 0.907 175.771 174.900 -0.060 0.000 1.158 453 G CA 0.403 45.472 45.100 -0.051 0.000 0.771 453 G HN 0.258 nan 8.290 nan 0.000 0.545 459 A N -0.295 122.556 122.820 0.051 0.000 2.167 459 A HA 0.184 4.506 4.320 0.005 0.000 0.214 459 A C 1.913 179.548 177.584 0.085 0.000 1.151 459 A CA 1.861 53.931 52.037 0.054 0.000 0.735 459 A CB -0.234 18.777 19.000 0.018 0.000 0.802 459 A HN 0.624 nan 8.150 nan 0.000 0.467 460 K N -1.269 119.206 120.400 0.126 0.000 2.283 460 K HA -0.045 4.278 4.320 0.005 0.000 0.202 460 K C 0.908 177.571 176.600 0.106 0.000 1.048 460 K CA 1.151 57.504 56.287 0.109 0.000 0.948 460 K CB -0.267 32.306 32.500 0.120 0.000 0.742 460 K HN 0.368 nan 8.250 nan 0.000 0.458 461 F N 0.898 120.842 119.950 -0.011 0.000 2.710 461 F HA 0.133 4.663 4.527 0.005 0.000 0.298 461 F C 0.704 176.500 175.800 -0.007 0.000 1.137 461 F CA 0.256 58.251 58.000 -0.009 0.000 1.444 461 F CB 0.119 39.113 39.000 -0.010 0.000 1.111 461 F HN -0.099 nan 8.300 nan 0.000 0.580 462 L N -0.935 120.365 121.223 0.129 0.000 2.490 462 L HA 0.307 4.650 4.340 0.005 0.000 0.245 462 L C 0.873 177.758 176.870 0.025 0.000 1.185 462 L CA -0.673 54.207 54.840 0.067 0.000 0.813 462 L CB 0.494 42.585 42.059 0.054 0.000 1.233 462 L HN -0.071 nan 8.230 nan 0.000 0.489 463 S N -2.208 113.503 115.700 0.018 0.000 2.747 463 S HA 0.273 4.746 4.470 0.005 0.000 0.300 463 S C 0.283 174.888 174.600 0.007 0.000 1.121 463 S CA -0.811 57.392 58.200 0.005 0.000 0.995 463 S CB 1.660 64.862 63.200 0.003 0.000 1.113 463 S HN 0.538 nan 8.310 nan 0.000 0.547 464 D N 1.207 121.609 120.400 0.004 0.000 2.084 464 D HA -0.045 4.598 4.640 0.005 0.000 0.194 464 D C 2.226 178.527 176.300 0.002 0.000 0.990 464 D CA 1.893 55.894 54.000 0.002 0.000 0.826 464 D CB -0.923 39.877 40.800 -0.000 0.000 0.971 464 D HN 0.696 nan 8.370 nan 0.000 0.453 465 A N 0.901 123.723 122.820 0.003 0.000 1.972 465 A HA -0.203 4.120 4.320 0.005 0.000 0.219 465 A C 2.008 179.599 177.584 0.011 0.000 1.169 465 A CA 1.476 53.516 52.037 0.004 0.000 0.635 465 A CB -0.477 18.525 19.000 0.004 0.000 0.810 465 A HN 0.224 nan 8.150 nan 0.000 0.446 466 E N -0.806 119.402 120.200 0.015 0.000 2.299 466 E HA 0.042 4.395 4.350 0.005 0.000 0.193 466 E C 1.581 178.198 176.600 0.027 0.000 0.998 466 E CA 0.490 56.905 56.400 0.024 0.000 0.851 466 E CB -0.083 29.632 29.700 0.025 0.000 0.795 466 E HN 0.708 nan 8.360 nan 0.000 0.492 467 I N 0.495 121.077 120.570 0.019 0.000 2.617 467 I HA -0.121 4.052 4.170 0.005 0.000 0.256 467 I C 1.576 177.702 176.117 0.016 0.000 1.167 467 I CA 0.868 62.178 61.300 0.017 0.000 1.469 467 I CB 0.248 38.253 38.000 0.009 0.000 1.098 467 I HN 0.061 nan 8.210 nan 0.000 0.436 468 I N -0.189 120.387 120.570 0.011 0.000 3.941 468 I HA 0.024 4.196 4.170 0.005 0.000 0.335 468 I C 1.896 178.019 176.117 0.010 0.000 1.402 468 I CA 0.229 61.532 61.300 0.007 0.000 1.112 468 I CB 0.048 38.046 38.000 -0.004 0.000 1.043 468 I HN 0.190 nan 8.210 nan 0.000 0.395 469 Q N 0.671 120.483 119.800 0.021 0.000 2.408 469 Q HA 0.063 4.406 4.340 0.005 0.000 0.205 469 Q C 1.374 177.401 176.000 0.046 0.000 0.919 469 Q CA 0.681 56.500 55.803 0.027 0.000 0.932 469 Q CB 0.543 29.302 28.738 0.035 0.000 1.058 469 Q HN 0.422 nan 8.270 nan 0.000 0.517 470 L N -0.609 120.650 121.223 0.060 0.000 2.728 470 L HA 0.133 4.476 4.340 0.005 0.000 0.238 470 L C 0.747 177.651 176.870 0.055 0.000 1.143 470 L CA 0.268 55.169 54.840 0.101 0.000 0.937 470 L CB 1.553 43.682 42.059 0.117 0.000 1.225 470 L HN 0.006 nan 8.230 nan 0.000 0.507 471 V N -2.146 117.781 119.914 0.022 0.000 3.371 471 V HA 0.083 4.206 4.120 0.005 0.000 0.246 471 V C 1.607 177.699 176.094 -0.003 0.000 1.303 471 V CA 0.596 62.903 62.300 0.012 0.000 1.156 471 V CB 0.169 32.000 31.823 0.013 0.000 0.929 471 V HN 0.352 nan 8.190 nan 0.000 0.459 472 N N 1.268 119.962 118.700 -0.009 0.000 2.216 472 N HA 0.063 4.806 4.740 0.005 0.000 0.183 472 N C 0.855 176.344 175.510 -0.035 0.000 1.017 472 N CA 0.915 53.955 53.050 -0.017 0.000 0.861 472 N CB 0.002 38.481 38.487 -0.014 0.000 0.986 472 N HN 0.448 nan 8.380 nan 0.000 0.428 473 A N 1.025 123.813 122.820 -0.053 0.000 2.309 473 A HA 0.254 4.577 4.320 0.005 0.000 0.298 473 A C -0.112 177.396 177.584 -0.126 0.000 1.165 473 A CA -0.462 51.508 52.037 -0.111 0.000 0.821 473 A CB 0.555 19.460 19.000 -0.159 0.000 1.102 473 A HN 0.028 nan 8.150 nan 0.000 0.500 474 K N 2.936 123.255 120.400 -0.135 0.000 2.765 474 K HA 0.134 4.457 4.320 0.005 0.000 0.246 474 K C 0.136 176.704 176.600 -0.054 0.000 1.254 474 K CA -0.282 55.966 56.287 -0.064 0.000 1.219 474 K CB -0.187 32.296 32.500 -0.028 0.000 1.747 474 K HN 0.740 nan 8.250 nan 0.000 0.372 475 H N 0.980 120.055 119.070 0.007 0.000 2.260 475 H HA 0.063 4.622 4.556 0.005 0.000 0.304 475 H C 0.732 176.062 175.328 0.004 0.000 1.059 475 H CA 0.715 56.766 56.048 0.005 0.000 1.305 475 H CB 0.280 30.042 29.762 0.000 0.000 1.388 475 H HN 0.336 nan 8.280 nan 0.000 0.496 476 I N 3.379 124.036 120.570 0.146 0.000 2.365 476 I HA 0.179 4.352 4.170 0.005 0.000 0.291 476 I C -2.139 174.006 176.117 0.047 0.000 1.004 476 I CA -2.001 59.335 61.300 0.060 0.000 1.311 476 I CB 1.636 39.649 38.000 0.021 0.000 1.401 476 I HN 0.019 nan 8.210 nan 0.000 0.491 477 P HA 0.119 nan 4.420 nan 0.000 0.274 477 P C -0.866 176.483 177.300 0.081 0.000 1.237 477 P CA -0.459 62.702 63.100 0.102 0.000 0.793 477 P CB 0.955 32.785 31.700 0.218 0.000 0.977 478 A N 1.570 124.478 122.820 0.147 0.000 3.163 478 A HA 0.230 4.553 4.320 0.005 0.000 0.283 478 A C 0.401 178.104 177.584 0.197 0.000 1.412 478 A CA -0.322 51.782 52.037 0.112 0.000 1.053 478 A CB -1.474 17.572 19.000 0.076 0.000 1.082 478 A HN 0.714 nan 8.150 nan 0.000 0.639 479 Y N -3.388 116.917 120.300 0.008 0.000 2.437 479 Y HA 0.387 4.940 4.550 0.005 0.000 0.266 479 Y C 1.291 177.198 175.900 0.011 0.000 1.077 479 Y CA -0.125 57.981 58.100 0.009 0.000 1.235 479 Y CB 0.265 38.731 38.460 0.010 0.000 1.303 479 Y HN 0.097 nan 8.280 nan 0.000 0.536 480 K N 1.347 121.425 120.400 -0.536 0.000 2.459 480 K HA 0.158 4.481 4.320 0.005 0.000 0.193 480 K C 1.394 177.888 176.600 -0.177 0.000 1.030 480 K CA 0.617 56.645 56.287 -0.433 0.000 1.026 480 K CB 0.075 32.286 32.500 -0.482 0.000 0.809 480 K HN 0.368 nan 8.250 nan 0.000 0.504 481 L N 0.948 122.108 121.223 -0.105 0.000 2.042 481 L HA -0.261 4.082 4.340 0.005 0.000 0.210 481 L C 2.321 179.172 176.870 -0.033 0.000 1.076 481 L CA 1.283 56.092 54.840 -0.052 0.000 0.749 481 L CB -0.405 41.638 42.059 -0.026 0.000 0.893 481 L HN 0.221 nan 8.230 nan 0.000 0.432 482 E N 0.151 120.341 120.200 -0.017 0.000 2.170 482 E HA -0.349 4.004 4.350 0.005 0.000 0.229 482 E C 2.007 178.609 176.600 0.002 0.000 1.074 482 E CA 3.228 59.635 56.400 0.011 0.000 0.930 482 E CB -0.205 29.512 29.700 0.029 0.000 0.806 482 E HN 0.616 nan 8.360 nan 0.000 0.478 483 T N -2.058 112.484 114.554 -0.019 0.000 2.901 483 T HA -0.029 4.324 4.350 0.005 0.000 0.252 483 T C 1.911 176.590 174.700 -0.035 0.000 1.035 483 T CA 0.785 62.872 62.100 -0.021 0.000 1.142 483 T CB -0.498 68.356 68.868 -0.023 0.000 0.869 483 T HN 0.089 nan 8.240 nan 0.000 0.442 484 L N 1.231 122.428 121.223 -0.044 0.000 2.064 484 L HA 0.088 4.431 4.340 0.005 0.000 0.216 484 L C 1.090 177.942 176.870 -0.030 0.000 1.077 484 L CA 1.336 56.153 54.840 -0.039 0.000 0.766 484 L CB -0.952 41.081 42.059 -0.043 0.000 0.890 484 L HN 0.416 nan 8.230 nan 0.000 0.435 485 I N -0.930 119.622 120.570 -0.031 0.000 2.474 485 I HA 0.019 4.192 4.170 0.005 0.000 0.287 485 I C 1.325 177.407 176.117 -0.059 0.000 1.048 485 I CA -0.051 61.231 61.300 -0.030 0.000 1.383 485 I CB 1.033 39.020 38.000 -0.022 0.000 1.412 485 I HN -0.031 nan 8.210 nan 0.000 0.531 486 E N 1.951 122.115 120.200 -0.059 0.000 2.127 486 E HA -0.030 4.322 4.350 0.005 0.000 0.191 486 E C 0.751 177.254 176.600 -0.162 0.000 0.964 486 E CA 0.555 56.898 56.400 -0.095 0.000 0.832 486 E CB 0.220 29.891 29.700 -0.048 0.000 0.790 486 E HN 0.643 nan 8.360 nan 0.000 0.465 487 T N -1.121 113.375 114.554 -0.096 0.000 2.869 487 T HA 0.066 4.419 4.350 0.005 0.000 0.295 487 T C 0.596 175.258 174.700 -0.063 0.000 0.987 487 T CA -0.031 62.025 62.100 -0.073 0.000 1.109 487 T CB 0.576 69.446 68.868 0.003 0.000 0.932 487 T HN 0.174 nan 8.240 nan 0.000 0.518 488 H N 2.037 121.146 119.070 0.065 0.000 2.363 488 H HA 0.081 4.639 4.556 0.005 0.000 0.301 488 H C 2.137 177.482 175.328 0.028 0.000 1.074 488 H CA 1.489 57.575 56.048 0.064 0.000 1.354 488 H CB 0.350 30.193 29.762 0.135 0.000 1.397 488 H HN 0.738 nan 8.280 nan 0.000 0.516 489 E N 0.737 121.073 120.200 0.228 0.000 2.268 489 E HA -0.147 4.206 4.350 0.005 0.000 0.195 489 E C 2.119 178.812 176.600 0.154 0.000 0.995 489 E CA 0.245 56.765 56.400 0.200 0.000 0.836 489 E CB 0.197 30.059 29.700 0.270 0.000 0.763 489 E HN 0.319 nan 8.360 nan 0.000 0.491 490 R N -0.443 120.117 120.500 0.100 0.000 2.119 490 R HA -0.039 4.304 4.340 0.005 0.000 0.222 490 R C 2.230 178.544 176.300 0.023 0.000 1.088 490 R CA 0.952 57.093 56.100 0.069 0.000 0.984 490 R CB -0.197 30.128 30.300 0.043 0.000 0.884 490 R HN 0.172 nan 8.270 nan 0.000 0.447 491 G N 0.145 108.950 108.800 0.009 0.000 2.422 491 G HA2 -0.193 3.770 3.960 0.005 0.000 0.218 491 G HA3 -0.193 3.770 3.960 0.005 0.000 0.218 491 G C 1.353 176.218 174.900 -0.058 0.000 1.146 491 G CA 0.753 45.844 45.100 -0.015 0.000 0.769 491 G HN 0.186 nan 8.290 nan 0.000 0.547 492 V N 0.729 120.581 119.914 -0.103 0.000 2.358 492 V HA -0.152 3.971 4.120 0.005 0.000 0.246 492 V C 3.003 178.970 176.094 -0.212 0.000 1.047 492 V CA 2.079 64.268 62.300 -0.184 0.000 1.035 492 V CB -0.235 31.398 31.823 -0.317 0.000 0.658 492 V HN 0.498 nan 8.190 nan 0.000 0.452 493 S N -0.021 115.593 115.700 -0.143 0.000 2.356 493 S HA -0.194 4.279 4.470 0.005 0.000 0.223 493 S C 1.927 176.437 174.600 -0.150 0.000 1.032 493 S CA 1.733 59.808 58.200 -0.209 0.000 1.005 493 S CB -0.329 62.879 63.200 0.014 0.000 0.867 493 S HN 0.382 nan 8.310 nan 0.000 0.449 494 I N 1.567 122.088 120.570 -0.081 0.000 2.286 494 I HA -0.015 4.158 4.170 0.005 0.000 0.248 494 I C 2.618 178.693 176.117 -0.071 0.000 1.115 494 I CA 1.276 62.540 61.300 -0.059 0.000 1.392 494 I CB -0.470 37.511 38.000 -0.032 0.000 1.065 494 I HN 0.269 nan 8.210 nan 0.000 0.418 495 R N -0.018 120.431 120.500 -0.085 0.000 2.115 495 R HA -0.060 4.283 4.340 0.005 0.000 0.226 495 R C 2.384 178.626 176.300 -0.098 0.000 1.100 495 R CA 0.914 56.969 56.100 -0.076 0.000 0.980 495 R CB -0.021 30.238 30.300 -0.068 0.000 0.875 495 R HN 0.223 nan 8.270 nan 0.000 0.445 496 R N -0.227 120.179 120.500 -0.156 0.000 2.092 496 R HA -0.108 4.235 4.340 0.005 0.000 0.231 496 R C 2.264 178.489 176.300 -0.125 0.000 1.119 496 R CA 1.611 57.606 56.100 -0.175 0.000 0.970 496 R CB -0.055 30.059 30.300 -0.310 0.000 0.864 496 R HN 0.343 nan 8.270 nan 0.000 0.440 497 Q N 0.106 119.840 119.800 -0.110 0.000 2.172 497 Q HA -0.041 4.301 4.340 0.005 0.000 0.200 497 Q C 2.056 178.026 176.000 -0.051 0.000 0.964 497 Q CA 0.888 56.647 55.803 -0.073 0.000 0.855 497 Q CB 0.131 28.833 28.738 -0.060 0.000 0.918 497 Q HN 0.332 nan 8.270 nan 0.000 0.444 498 L N 0.005 121.200 121.223 -0.048 0.000 2.044 498 L HA -0.164 4.179 4.340 0.005 0.000 0.205 498 L C 2.268 179.120 176.870 -0.030 0.000 1.075 498 L CA 0.502 55.323 54.840 -0.031 0.000 0.747 498 L CB -0.344 41.700 42.059 -0.024 0.000 0.903 498 L HN 0.255 nan 8.230 nan 0.000 0.435 499 L N -0.890 120.309 121.223 -0.039 0.000 2.079 499 L HA -0.208 4.135 4.340 0.005 0.000 0.210 499 L C 2.640 179.490 176.870 -0.034 0.000 1.081 499 L CA 1.711 56.530 54.840 -0.035 0.000 0.752 499 L CB -0.560 41.473 42.059 -0.044 0.000 0.896 499 L HN 0.131 nan 8.230 nan 0.000 0.433 500 S N -0.601 115.073 115.700 -0.042 0.000 2.374 500 S HA -0.222 4.251 4.470 0.005 0.000 0.227 500 S C 1.962 176.547 174.600 -0.026 0.000 1.037 500 S CA 1.542 59.720 58.200 -0.037 0.000 1.024 500 S CB -0.249 62.925 63.200 -0.044 0.000 0.861 500 S HN 0.557 nan 8.310 nan 0.000 0.456 501 K N 0.683 121.069 120.400 -0.023 0.000 2.209 501 K HA -0.047 4.276 4.320 0.005 0.000 0.204 501 K C 1.680 178.271 176.600 -0.014 0.000 1.048 501 K CA 0.934 57.210 56.287 -0.017 0.000 0.940 501 K CB -0.127 32.364 32.500 -0.016 0.000 0.729 501 K HN 0.467 nan 8.250 nan 0.000 0.451 502 K N 0.586 120.977 120.400 -0.014 0.000 2.393 502 K HA 0.163 4.486 4.320 0.005 0.000 0.193 502 K C 0.592 177.186 176.600 -0.010 0.000 1.026 502 K CA 0.054 56.335 56.287 -0.011 0.000 1.064 502 K CB 0.255 32.749 32.500 -0.010 0.000 0.833 502 K HN 0.036 nan 8.250 nan 0.000 0.521 503 L N 1.804 123.020 121.223 -0.012 0.000 2.312 503 L HA 0.086 4.429 4.340 0.005 0.000 0.281 503 L C 1.675 178.541 176.870 -0.007 0.000 1.070 503 L CA -0.429 54.406 54.840 -0.010 0.000 0.805 503 L CB 1.537 43.589 42.059 -0.011 0.000 1.174 503 L HN 0.087 nan 8.230 nan 0.000 0.434 504 S N 0.596 116.294 115.700 -0.005 0.000 2.419 504 S HA -0.141 4.331 4.470 0.005 0.000 0.233 504 S C 0.762 175.361 174.600 -0.002 0.000 1.016 504 S CA 0.744 58.942 58.200 -0.003 0.000 0.974 504 S CB -0.087 63.112 63.200 -0.002 0.000 0.786 504 S HN 0.644 nan 8.310 nan 0.000 0.492 505 E N 2.052 122.251 120.200 -0.001 0.000 2.489 505 E HA 0.385 4.737 4.350 0.005 0.000 0.232 505 E C -2.097 174.502 176.600 -0.001 0.000 0.990 505 E CA -2.673 53.728 56.400 0.002 0.000 0.768 505 E CB 1.461 31.164 29.700 0.006 0.000 1.270 505 E HN 0.158 nan 8.360 nan 0.000 0.423 506 P HA -0.108 nan 4.420 nan 0.000 0.223 506 P C 0.907 178.199 177.300 -0.013 0.000 1.151 506 P CA 0.695 63.788 63.100 -0.012 0.000 0.787 506 P CB 0.237 31.928 31.700 -0.015 0.000 0.788 507 S N -1.408 114.291 115.700 -0.003 0.000 2.603 507 S HA 0.005 4.478 4.470 0.005 0.000 0.229 507 S C 1.793 176.404 174.600 0.020 0.000 0.972 507 S CA 0.445 58.646 58.200 0.002 0.000 0.935 507 S CB -1.157 62.051 63.200 0.014 0.000 0.769 507 S HN 0.013 nan 8.310 nan 0.000 0.536 508 S N 2.415 118.126 115.700 0.019 0.000 2.370 508 S HA 0.012 4.485 4.470 0.005 0.000 0.226 508 S C 1.642 176.260 174.600 0.030 0.000 1.033 508 S CA 1.450 59.669 58.200 0.032 0.000 1.011 508 S CB -0.582 62.627 63.200 0.015 0.000 0.852 508 S HN 0.558 nan 8.310 nan 0.000 0.457 509 L N 1.195 122.414 121.223 -0.007 0.000 2.353 509 L HA -0.128 4.215 4.340 0.005 0.000 0.220 509 L C 2.601 179.448 176.870 -0.038 0.000 1.133 509 L CA 0.803 55.625 54.840 -0.030 0.000 0.798 509 L CB -0.530 41.489 42.059 -0.067 0.000 0.922 509 L HN 0.379 nan 8.230 nan 0.000 0.445 510 Q N -0.666 119.101 119.800 -0.055 0.000 2.135 510 Q HA -0.215 4.127 4.340 0.005 0.000 0.204 510 Q C 1.375 177.197 176.000 -0.296 0.000 0.981 510 Q CA 1.859 57.557 55.803 -0.175 0.000 0.856 510 Q CB 0.004 28.597 28.738 -0.241 0.000 0.902 510 Q HN 0.544 nan 8.270 nan 0.000 0.425 511 Y N -1.104 119.193 120.300 -0.005 0.000 2.458 511 Y HA 0.142 4.694 4.550 0.005 0.000 0.256 511 Y C -0.042 175.835 175.900 -0.038 0.000 1.159 511 Y CA -0.671 57.421 58.100 -0.014 0.000 1.261 511 Y CB 0.721 39.174 38.460 -0.012 0.000 1.119 511 Y HN 0.063 nan 8.280 nan 0.000 0.524 512 L N 4.673 125.927 121.223 0.052 0.000 2.385 512 L HA 0.313 4.656 4.340 0.005 0.000 0.281 512 L C -2.324 174.502 176.870 -0.075 0.000 1.106 512 L CA -2.147 52.675 54.840 -0.030 0.000 0.856 512 L CB 0.077 42.114 42.059 -0.036 0.000 1.186 512 L HN -0.146 nan 8.230 nan 0.000 0.453 513 P HA 0.157 nan 4.420 nan 0.000 0.274 513 P C -0.961 176.147 177.300 -0.319 0.000 1.246 513 P CA 0.173 63.091 63.100 -0.305 0.000 0.795 513 P CB 0.864 32.239 31.700 -0.541 0.000 1.006 514 Y N -2.408 117.784 120.300 -0.181 0.000 2.498 514 Y HA 0.342 4.895 4.550 0.005 0.000 0.298 514 Y C 0.454 176.631 175.900 0.462 0.000 0.994 514 Y CA -0.548 57.665 58.100 0.187 0.000 0.958 514 Y CB -0.158 38.378 38.460 0.125 0.000 1.402 514 Y HN -0.002 nan 8.280 nan 0.000 0.581 515 R N 2.779 123.008 120.500 -0.452 0.000 2.641 515 R HA 0.164 4.507 4.340 0.005 0.000 0.269 515 R C -0.435 175.898 176.300 0.056 0.000 1.074 515 R CA 0.634 56.541 56.100 -0.322 0.000 1.133 515 R CB 0.042 30.072 30.300 -0.451 0.000 1.029 515 R HN 0.361 nan 8.270 nan 0.000 0.488 516 D N -0.729 119.705 120.400 0.057 0.000 3.076 516 D HA -0.246 4.396 4.640 0.005 0.000 0.218 516 D C -0.839 175.475 176.300 0.024 0.000 1.156 516 D CA 1.286 55.312 54.000 0.043 0.000 0.921 516 D CB -1.485 39.331 40.800 0.025 0.000 1.113 516 D HN 0.446 nan 8.370 nan 0.000 0.418 517 Y N 1.114 121.337 120.300 -0.128 0.000 2.387 517 Y HA 0.436 4.989 4.550 0.005 0.000 0.330 517 Y C 0.383 176.013 175.900 -0.449 0.000 1.133 517 Y CA -1.330 56.524 58.100 -0.410 0.000 1.152 517 Y CB 1.014 39.077 38.460 -0.661 0.000 1.215 517 Y HN -0.204 nan 8.280 nan 0.000 0.466 518 N N 4.207 122.195 118.700 -1.186 0.000 2.605 518 N HA 0.031 4.774 4.740 0.005 0.000 0.258 518 N C -0.629 174.462 175.510 -0.698 0.000 1.156 518 N CA 0.342 52.946 53.050 -0.744 0.000 1.008 518 N CB -0.380 37.749 38.487 -0.597 0.000 1.354 518 N HN 0.668 nan 8.380 nan 0.000 0.509 519 Y N 0.465 120.677 120.300 -0.147 0.000 2.578 519 Y HA -0.064 4.488 4.550 0.004 0.000 0.297 519 Y C 2.323 178.051 175.900 -0.287 0.000 1.176 519 Y CA 0.301 58.367 58.100 -0.058 0.000 1.315 519 Y CB 0.102 38.602 38.460 0.066 0.000 1.031 519 Y HN 0.564 nan 8.280 nan 0.000 0.524 520 S N 0.022 115.611 115.700 -0.184 0.000 2.368 520 S HA -0.174 4.299 4.470 0.005 0.000 0.224 520 S C 1.614 176.128 174.600 -0.145 0.000 1.029 520 S CA 1.069 59.126 58.200 -0.239 0.000 0.988 520 S CB -0.743 62.421 63.200 -0.060 0.000 0.838 520 S HN 0.520 nan 8.310 nan 0.000 0.462 521 L N 0.944 122.098 121.223 -0.115 0.000 2.554 521 L HA 0.191 4.534 4.340 0.005 0.000 0.226 521 L C 1.897 178.752 176.870 -0.024 0.000 1.137 521 L CA 0.030 54.829 54.840 -0.068 0.000 0.863 521 L CB -0.098 41.911 42.059 -0.083 0.000 0.985 521 L HN 0.239 nan 8.230 nan 0.000 0.451 522 V N -1.713 118.203 119.914 0.004 0.000 2.788 522 V HA 0.072 4.194 4.120 0.005 0.000 0.241 522 V C 1.160 177.295 176.094 0.069 0.000 1.083 522 V CA 0.278 62.629 62.300 0.084 0.000 1.103 522 V CB -0.016 31.940 31.823 0.223 0.000 0.800 522 V HN 0.187 nan 8.190 nan 0.000 0.476 523 M N 1.064 120.680 119.600 0.027 0.000 2.252 523 M HA 0.316 4.798 4.480 0.005 0.000 0.348 523 M C 1.376 177.693 176.300 0.028 0.000 1.334 523 M CA 0.519 55.832 55.300 0.022 0.000 1.071 523 M CB -1.175 31.400 32.600 -0.042 0.000 1.763 523 M HN 0.440 nan 8.290 nan 0.000 0.452 524 G N 2.267 111.096 108.800 0.048 0.000 2.179 524 G HA2 -0.073 3.890 3.960 0.005 0.000 0.257 524 G HA3 -0.073 3.890 3.960 0.005 0.000 0.257 524 G C 0.511 175.432 174.900 0.036 0.000 1.010 524 G CA 0.721 45.848 45.100 0.045 0.000 0.736 524 G HN 1.141 nan 8.290 nan 0.000 0.513 525 A N -2.849 119.993 122.820 0.037 0.000 1.535 525 A HA 0.466 4.789 4.320 0.005 0.000 0.215 525 A C 1.663 179.268 177.584 0.036 0.000 1.813 525 A CA 1.584 53.639 52.037 0.031 0.000 1.373 525 A CB -0.187 18.827 19.000 0.023 0.000 1.304 525 A HN 0.920 nan 8.150 nan 0.000 0.391 526 C N -0.894 118.434 119.300 0.047 0.000 3.364 526 C HA 0.616 5.079 4.460 0.005 0.000 0.340 526 C C 0.431 175.457 174.990 0.061 0.000 1.336 526 C CA -0.049 59.000 59.018 0.052 0.000 1.778 526 C CB -0.515 27.261 27.740 0.060 0.000 2.398 526 C HN 0.693 nan 8.230 nan 0.000 0.667 527 C N 1.072 120.413 119.300 0.069 0.000 3.247 527 C HA 0.541 5.004 4.460 0.005 0.000 0.375 527 C C -1.800 173.233 174.990 0.071 0.000 1.102 527 C CA -0.280 58.781 59.018 0.072 0.000 1.227 527 C CB 0.774 28.570 27.740 0.092 0.000 1.586 527 C HN 0.517 nan 8.230 nan 0.000 0.544 528 E N 1.890 122.125 120.200 0.058 0.000 2.299 528 E HA 0.571 4.924 4.350 0.005 0.000 0.260 528 E C -0.113 176.513 176.600 0.044 0.000 0.944 528 E CA -0.410 56.022 56.400 0.052 0.000 0.815 528 E CB 0.521 30.249 29.700 0.045 0.000 1.252 528 E HN 0.597 nan 8.360 nan 0.000 0.418 529 N N -0.744 117.978 118.700 0.036 0.000 2.727 529 N HA -0.148 4.595 4.740 0.005 0.000 0.249 529 N C -1.057 174.461 175.510 0.014 0.000 1.048 529 N CA 0.432 53.495 53.050 0.021 0.000 0.714 529 N CB -1.622 36.877 38.487 0.019 0.000 0.959 529 N HN 0.177 nan 8.380 nan 0.000 0.544 530 V N 1.475 121.401 119.914 0.019 0.000 2.479 530 V HA 0.063 4.186 4.120 0.005 0.000 0.281 530 V C 1.881 177.961 176.094 -0.023 0.000 1.031 530 V CA 0.119 62.438 62.300 0.031 0.000 1.038 530 V CB 0.574 32.445 31.823 0.080 0.000 0.981 530 V HN 0.379 nan 8.190 nan 0.000 0.478 531 I N 2.046 122.613 120.570 -0.006 0.000 4.025 531 I HA 0.747 4.920 4.170 0.005 0.000 0.336 531 I C 0.748 176.857 176.117 -0.014 0.000 1.390 531 I CA 0.354 61.620 61.300 -0.057 0.000 1.099 531 I CB 0.250 38.212 38.000 -0.063 0.000 1.049 531 I HN 0.709 nan 8.210 nan 0.000 0.394 532 G N 1.497 110.370 108.800 0.121 0.000 2.288 532 G HA2 0.134 4.097 3.960 0.005 0.000 0.227 532 G HA3 0.134 4.097 3.960 0.005 0.000 0.227 532 G C -1.596 173.434 174.900 0.216 0.000 1.339 532 G CA -0.235 45.003 45.100 0.229 0.000 1.057 532 G HN 0.477 nan 8.290 nan 0.000 0.470 533 Y N -2.669 117.635 120.300 0.006 0.000 2.655 533 Y HA 0.877 5.430 4.550 0.004 0.000 0.336 533 Y C -0.655 175.207 175.900 -0.063 0.000 1.154 533 Y CA -1.763 56.259 58.100 -0.130 0.000 1.055 533 Y CB 1.894 40.097 38.460 -0.429 0.000 1.295 533 Y HN 0.878 nan 8.280 nan 0.000 0.465 534 M N 3.281 122.965 119.600 0.140 0.000 1.999 534 M HA 0.579 5.062 4.480 0.005 0.000 0.299 534 M C -3.106 173.273 176.300 0.132 0.000 0.900 534 M CA -2.881 52.463 55.300 0.074 0.000 0.904 534 M CB 0.848 33.474 32.600 0.043 0.000 1.477 534 M HN 0.454 nan 8.290 nan 0.000 0.403 535 P HA 0.226 nan 4.420 nan 0.000 0.267 535 P C -1.116 176.232 177.300 0.080 0.000 1.209 535 P CA 0.022 63.208 63.100 0.144 0.000 0.763 535 P CB 0.172 31.963 31.700 0.152 0.000 0.816 536 I N 5.254 125.864 120.570 0.066 0.000 2.355 536 I HA 0.279 4.452 4.170 0.005 0.000 0.288 536 I C -2.178 173.965 176.117 0.043 0.000 0.999 536 I CA -3.202 58.127 61.300 0.048 0.000 1.163 536 I CB 0.912 38.939 38.000 0.044 0.000 1.316 536 I HN 0.141 nan 8.210 nan 0.000 0.454 537 P HA 0.126 nan 4.420 nan 0.000 0.263 537 P C -0.425 176.893 177.300 0.031 0.000 1.195 537 P CA 0.015 63.135 63.100 0.033 0.000 0.762 537 P CB 0.592 32.308 31.700 0.027 0.000 0.799 538 V N 3.532 123.464 119.914 0.030 0.000 2.435 538 V HA 0.702 4.825 4.120 0.005 0.000 0.290 538 V C 0.838 176.948 176.094 0.026 0.000 1.030 538 V CA -0.232 62.085 62.300 0.029 0.000 0.881 538 V CB 1.546 33.386 31.823 0.028 0.000 0.983 538 V HN 0.757 nan 8.190 nan 0.000 0.445 539 G N 2.140 110.956 108.800 0.027 0.000 2.568 539 G HA2 0.666 4.629 3.960 0.005 0.000 0.313 539 G HA3 0.666 4.629 3.960 0.005 0.000 0.313 539 G C -1.385 173.531 174.900 0.028 0.000 1.227 539 G CA -0.712 44.403 45.100 0.025 0.000 0.979 539 G HN 0.728 nan 8.290 nan 0.000 0.486 540 V N -0.250 119.680 119.914 0.027 0.000 2.540 540 V HA 0.807 4.930 4.120 0.005 0.000 0.302 540 V C -0.293 175.820 176.094 0.032 0.000 1.035 540 V CA -0.525 61.794 62.300 0.031 0.000 0.873 540 V CB 1.314 33.156 31.823 0.031 0.000 0.992 540 V HN 1.352 nan 8.190 nan 0.000 0.428 541 A N 4.815 127.657 122.820 0.036 0.000 2.291 541 A HA 1.012 5.335 4.320 0.005 0.000 0.311 541 A C 0.195 177.807 177.584 0.046 0.000 1.224 541 A CA 0.287 52.345 52.037 0.036 0.000 0.821 541 A CB 0.901 19.921 19.000 0.034 0.000 1.172 541 A HN 2.041 nan 8.150 nan 0.000 0.494 542 G N 1.912 110.737 108.800 0.043 0.000 2.321 542 G HA2 0.604 4.567 3.960 0.005 0.000 0.296 542 G HA3 0.604 4.567 3.960 0.005 0.000 0.296 542 G C -3.405 171.516 174.900 0.036 0.000 1.287 542 G CA -0.581 44.550 45.100 0.051 0.000 0.846 542 G HN 0.561 nan 8.290 nan 0.000 0.508 543 P HA 0.427 nan 4.420 nan 0.000 0.271 543 P C -0.832 176.506 177.300 0.064 0.000 1.218 543 P CA -0.292 62.834 63.100 0.043 0.000 0.780 543 P CB 1.616 33.325 31.700 0.015 0.000 0.901 544 L N 3.996 125.288 121.223 0.114 0.000 2.277 544 L HA 0.300 4.643 4.340 0.005 0.000 0.284 544 L C -0.687 176.287 176.870 0.174 0.000 1.028 544 L CA -0.538 54.385 54.840 0.138 0.000 0.835 544 L CB 0.070 42.226 42.059 0.161 0.000 1.215 544 L HN 0.351 nan 8.230 nan 0.000 0.425 545 C N 6.157 125.519 119.300 0.103 0.000 2.383 545 C HA 0.503 4.965 4.460 0.005 0.000 0.350 545 C C 0.028 175.091 174.990 0.122 0.000 1.173 545 C CA -0.604 58.465 59.018 0.085 0.000 1.645 545 C CB -1.162 26.602 27.740 0.040 0.000 2.221 545 C HN 0.664 nan 8.230 nan 0.000 0.528 546 L N 4.434 125.783 121.223 0.209 0.000 2.406 546 L HA 0.443 4.786 4.340 0.005 0.000 0.272 546 L C -0.143 176.854 176.870 0.212 0.000 0.980 546 L CA 0.526 55.493 54.840 0.211 0.000 0.831 546 L CB 0.849 43.058 42.059 0.250 0.000 1.253 546 L HN 0.682 nan 8.230 nan 0.000 0.406 547 D N 4.485 124.956 120.400 0.119 0.000 2.686 547 D HA -0.250 4.393 4.640 0.005 0.000 0.235 547 D C 0.314 176.658 176.300 0.073 0.000 1.160 547 D CA 1.253 55.308 54.000 0.092 0.000 0.645 547 D CB -0.445 40.417 40.800 0.102 0.000 1.039 547 D HN 0.974 nan 8.370 nan 0.000 0.423 548 E N -2.881 117.347 120.200 0.047 0.000 3.927 548 E HA -0.253 4.100 4.350 0.005 0.000 0.330 548 E C 0.147 176.733 176.600 -0.024 0.000 0.751 548 E CA 1.274 57.682 56.400 0.013 0.000 1.254 548 E CB -0.772 28.935 29.700 0.011 0.000 1.643 548 E HN 0.511 nan 8.360 nan 0.000 0.430 549 K N 0.340 120.715 120.400 -0.042 0.000 2.346 549 K HA 0.593 4.916 4.320 0.005 0.000 0.238 549 K C -0.430 176.012 176.600 -0.264 0.000 1.039 549 K CA -0.754 55.411 56.287 -0.203 0.000 0.861 549 K CB 1.678 33.973 32.500 -0.342 0.000 1.278 549 K HN -0.047 nan 8.250 nan 0.000 0.460 550 E N 0.721 120.666 120.200 -0.425 0.000 2.212 550 E HA 0.422 4.775 4.350 0.005 0.000 0.268 550 E C -1.375 174.902 176.600 -0.537 0.000 0.902 550 E CA -0.632 55.586 56.400 -0.304 0.000 0.779 550 E CB 1.496 31.105 29.700 -0.152 0.000 1.172 550 E HN 0.254 nan 8.360 nan 0.000 0.409 551 F N 1.305 121.256 119.950 0.001 0.000 2.547 551 F HA 0.230 4.760 4.527 0.005 0.000 0.316 551 F C -0.058 175.744 175.800 0.003 0.000 1.121 551 F CA -0.985 57.016 58.000 0.002 0.000 0.911 551 F CB 1.902 40.903 39.000 0.002 0.000 1.179 551 F HN 0.100 nan 8.300 nan 0.000 0.443 552 Q N 3.672 123.583 119.800 0.184 0.000 2.398 552 Q HA 0.369 4.712 4.340 0.005 0.000 0.251 552 Q C -0.792 175.275 176.000 0.112 0.000 0.999 552 Q CA -0.493 55.376 55.803 0.111 0.000 0.874 552 Q CB 2.152 30.928 28.738 0.064 0.000 1.215 552 Q HN 0.378 nan 8.270 nan 0.000 0.470 553 V N 5.865 125.833 119.914 0.091 0.000 2.364 553 V HA 0.276 4.399 4.120 0.005 0.000 0.272 553 V C -1.946 174.176 176.094 0.046 0.000 1.036 553 V CA -1.623 60.715 62.300 0.063 0.000 0.880 553 V CB 1.081 32.929 31.823 0.042 0.000 0.991 553 V HN 0.535 nan 8.190 nan 0.000 0.460 554 P HA 0.414 nan 4.420 nan 0.000 0.279 554 P C -0.891 176.430 177.300 0.036 0.000 1.239 554 P CA -0.450 62.672 63.100 0.036 0.000 0.789 554 P CB 0.986 32.706 31.700 0.033 0.000 0.933 555 M N 1.918 121.538 119.600 0.035 0.000 2.098 555 M HA 0.379 4.862 4.480 0.005 0.000 0.265 555 M C -0.583 175.738 176.300 0.035 0.000 0.940 555 M CA -0.576 54.745 55.300 0.035 0.000 1.007 555 M CB 2.186 34.805 32.600 0.032 0.000 1.823 555 M HN 0.284 nan 8.290 nan 0.000 0.453 556 A N 2.487 125.330 122.820 0.040 0.000 2.376 556 A HA 0.649 4.971 4.320 0.005 0.000 0.298 556 A C -0.013 177.592 177.584 0.035 0.000 1.271 556 A CA 0.071 52.131 52.037 0.038 0.000 0.926 556 A CB 0.239 19.265 19.000 0.043 0.000 1.141 556 A HN 0.713 nan 8.150 nan 0.000 0.539 557 T N 0.282 114.854 114.554 0.030 0.000 2.821 557 T HA 0.555 4.908 4.350 0.005 0.000 0.306 557 T C 0.472 175.185 174.700 0.022 0.000 1.313 557 T CA 0.334 62.449 62.100 0.026 0.000 1.012 557 T CB 1.461 70.344 68.868 0.026 0.000 1.298 557 T HN 0.916 nan 8.240 nan 0.000 0.502 558 T N -0.575 113.989 114.554 0.018 0.000 3.252 558 T HA 0.384 4.737 4.350 0.005 0.000 0.286 558 T C 0.144 174.849 174.700 0.008 0.000 1.013 558 T CA -0.369 61.739 62.100 0.013 0.000 0.914 558 T CB -0.113 68.761 68.868 0.011 0.000 1.131 558 T HN 0.579 nan 8.240 nan 0.000 0.529 559 E N 1.499 121.705 120.200 0.010 0.000 2.081 559 E HA 0.525 4.878 4.350 0.005 0.000 0.281 559 E C 0.657 177.259 176.600 0.004 0.000 0.986 559 E CA -0.808 55.595 56.400 0.005 0.000 0.796 559 E CB 0.369 30.073 29.700 0.008 0.000 1.085 559 E HN 0.466 nan 8.360 nan 0.000 0.398 560 G N 2.667 111.466 108.800 -0.001 0.000 2.414 560 G HA2 0.015 3.978 3.960 0.005 0.000 0.236 560 G HA3 0.015 3.978 3.960 0.005 0.000 0.236 560 G C 0.638 175.535 174.900 -0.006 0.000 1.293 560 G CA 0.074 45.173 45.100 -0.003 0.000 0.869 560 G HN 0.980 nan 8.290 nan 0.000 0.556 561 C N 0.846 120.145 119.300 -0.002 0.000 5.082 561 C HA -0.195 4.268 4.460 0.005 0.000 0.267 561 C C 2.277 177.269 174.990 0.003 0.000 1.720 561 C CA 0.591 59.607 59.018 -0.004 0.000 1.665 561 C CB -2.142 25.589 27.740 -0.015 0.000 2.220 561 C HN 0.849 nan 8.230 nan 0.000 0.596 562 L N 1.374 122.604 121.223 0.011 0.000 2.056 562 L HA 0.024 4.367 4.340 0.005 0.000 0.207 562 L C 2.245 179.144 176.870 0.047 0.000 1.078 562 L CA 2.447 57.308 54.840 0.035 0.000 0.749 562 L CB -0.466 41.620 42.059 0.046 0.000 0.901 562 L HN 0.321 nan 8.230 nan 0.000 0.433 563 V N 0.007 119.942 119.914 0.034 0.000 2.379 563 V HA -0.167 3.955 4.120 0.005 0.000 0.245 563 V C 2.783 178.895 176.094 0.029 0.000 1.044 563 V CA 1.374 63.694 62.300 0.033 0.000 1.036 563 V CB -1.227 30.612 31.823 0.027 0.000 0.664 563 V HN 0.571 nan 8.190 nan 0.000 0.453 564 A N -0.414 122.419 122.820 0.022 0.000 1.933 564 A HA -0.220 4.103 4.320 0.005 0.000 0.218 564 A C 2.560 180.156 177.584 0.020 0.000 1.175 564 A CA 2.188 54.236 52.037 0.018 0.000 0.628 564 A CB -0.654 18.352 19.000 0.011 0.000 0.814 564 A HN 0.503 nan 8.150 nan 0.000 0.444 565 S N -0.855 114.859 115.700 0.024 0.000 2.345 565 S HA -0.140 4.333 4.470 0.005 0.000 0.220 565 S C 2.072 176.700 174.600 0.047 0.000 1.031 565 S CA 2.176 60.393 58.200 0.029 0.000 0.996 565 S CB -0.771 62.443 63.200 0.023 0.000 0.882 565 S HN 0.563 nan 8.310 nan 0.000 0.445 566 T N 2.208 116.799 114.554 0.061 0.000 2.699 566 T HA -0.127 4.226 4.350 0.005 0.000 0.268 566 T C 1.768 176.490 174.700 0.037 0.000 1.036 566 T CA 1.735 63.868 62.100 0.054 0.000 1.147 566 T CB -0.822 68.076 68.868 0.049 0.000 0.862 566 T HN 0.535 nan 8.240 nan 0.000 0.446 567 N N 0.888 119.608 118.700 0.033 0.000 2.120 567 N HA -0.078 4.665 4.740 0.005 0.000 0.188 567 N C 1.927 177.451 175.510 0.025 0.000 1.024 567 N CA 1.216 54.283 53.050 0.028 0.000 0.852 567 N CB -0.202 38.300 38.487 0.025 0.000 1.003 567 N HN 0.301 nan 8.380 nan 0.000 0.424 568 R N -0.532 119.982 120.500 0.023 0.000 2.091 568 R HA -0.073 4.270 4.340 0.005 0.000 0.238 568 R C 2.105 178.417 176.300 0.020 0.000 1.136 568 R CA 1.603 57.714 56.100 0.019 0.000 0.959 568 R CB -0.717 29.593 30.300 0.017 0.000 0.856 568 R HN 0.352 nan 8.270 nan 0.000 0.437 569 G N 0.009 108.824 108.800 0.025 0.000 2.422 569 G HA2 -0.280 3.683 3.960 0.005 0.000 0.218 569 G HA3 -0.280 3.683 3.960 0.005 0.000 0.218 569 G C 1.527 176.438 174.900 0.018 0.000 1.146 569 G CA 0.989 46.103 45.100 0.022 0.000 0.769 569 G HN 0.427 nan 8.290 nan 0.000 0.547 570 C N -0.045 119.268 119.300 0.022 0.000 2.440 570 C HA 0.069 4.531 4.460 0.005 0.000 0.278 570 C C 2.823 177.827 174.990 0.023 0.000 1.295 570 C CA 0.879 59.913 59.018 0.026 0.000 1.738 570 C CB -0.629 27.131 27.740 0.034 0.000 1.987 570 C HN 0.486 nan 8.230 nan 0.000 0.492 571 R N 2.038 122.551 120.500 0.020 0.000 2.096 571 R HA -0.044 4.299 4.340 0.005 0.000 0.235 571 R C 2.066 178.374 176.300 0.014 0.000 1.127 571 R CA 2.185 58.294 56.100 0.017 0.000 0.968 571 R CB -0.860 29.449 30.300 0.015 0.000 0.861 571 R HN 0.439 nan 8.270 nan 0.000 0.440 572 A N 0.258 123.086 122.820 0.013 0.000 1.898 572 A HA -0.031 4.292 4.320 0.005 0.000 0.216 572 A C 2.338 179.928 177.584 0.009 0.000 1.181 572 A CA 1.473 53.516 52.037 0.010 0.000 0.620 572 A CB -0.531 18.474 19.000 0.009 0.000 0.819 572 A HN 0.350 nan 8.150 nan 0.000 0.442 573 I N -0.096 120.480 120.570 0.009 0.000 2.264 573 I HA -0.225 3.948 4.170 0.005 0.000 0.248 573 I C 2.653 178.779 176.117 0.014 0.000 1.111 573 I CA 1.169 62.474 61.300 0.008 0.000 1.382 573 I CB -0.464 37.541 38.000 0.009 0.000 1.060 573 I HN 0.399 nan 8.210 nan 0.000 0.418 574 G N 0.726 109.536 108.800 0.017 0.000 2.418 574 G HA2 -0.186 3.777 3.960 0.005 0.000 0.217 574 G HA3 -0.186 3.777 3.960 0.005 0.000 0.217 574 G C 1.647 176.555 174.900 0.013 0.000 1.158 574 G CA 0.474 45.584 45.100 0.017 0.000 0.771 574 G HN 0.298 nan 8.290 nan 0.000 0.545 575 L N 0.773 122.003 121.223 0.012 0.000 2.395 575 L HA 0.154 4.497 4.340 0.005 0.000 0.218 575 L C 2.670 179.548 176.870 0.012 0.000 1.130 575 L CA 0.536 55.382 54.840 0.011 0.000 0.826 575 L CB 0.062 42.127 42.059 0.010 0.000 0.941 575 L HN 0.305 nan 8.230 nan 0.000 0.451 576 G N -1.479 107.329 108.800 0.013 0.000 3.141 576 G HA2 0.315 4.278 3.960 0.005 0.000 0.218 576 G HA3 0.315 4.278 3.960 0.005 0.000 0.218 576 G C 1.163 176.073 174.900 0.018 0.000 1.170 576 G CA 0.471 45.580 45.100 0.015 0.000 0.769 576 G HN 0.424 nan 8.290 nan 0.000 0.546 577 G N -1.554 107.256 108.800 0.016 0.000 2.159 577 G HA2 0.334 4.296 3.960 0.005 0.000 0.227 577 G HA3 0.334 4.296 3.960 0.005 0.000 0.227 577 G C 0.837 175.749 174.900 0.020 0.000 0.986 577 G CA 0.439 45.549 45.100 0.018 0.000 0.651 577 G HN 2.083 nan 8.290 nan 0.000 0.523 578 G N -1.164 107.649 108.800 0.021 0.000 2.707 578 G HA2 0.484 4.447 3.960 0.005 0.000 0.686 578 G HA3 0.484 4.447 3.960 0.005 0.000 0.686 578 G C 0.109 175.024 174.900 0.024 0.000 1.315 578 G CA 0.771 45.887 45.100 0.027 0.000 0.832 578 G HN 2.192 nan 8.290 nan 0.000 0.573 579 A N 0.047 122.885 122.820 0.029 0.000 2.294 579 A HA 0.949 5.272 4.320 0.005 0.000 0.330 579 A C 0.495 178.096 177.584 0.029 0.000 1.133 579 A CA 0.541 52.588 52.037 0.016 0.000 0.836 579 A CB 1.355 20.358 19.000 0.005 0.000 1.190 579 A HN 1.972 nan 8.150 nan 0.000 0.492 580 S N 0.247 115.961 115.700 0.022 0.000 2.536 580 S HA 0.799 5.271 4.470 0.005 0.000 0.298 580 S C -0.345 174.266 174.600 0.017 0.000 1.083 580 S CA -0.358 57.859 58.200 0.029 0.000 0.995 580 S CB 1.589 64.810 63.200 0.036 0.000 1.058 580 S HN 1.394 nan 8.310 nan 0.000 0.488 581 S N 1.869 117.579 115.700 0.017 0.000 2.556 581 S HA 0.808 5.281 4.470 0.005 0.000 0.271 581 S C -1.565 173.037 174.600 0.004 0.000 1.135 581 S CA -1.134 57.068 58.200 0.003 0.000 0.858 581 S CB 1.579 64.772 63.200 -0.011 0.000 1.114 581 S HN 0.516 nan 8.310 nan 0.000 0.468 582 R N 0.858 121.356 120.500 -0.004 0.000 2.673 582 R HA 0.526 4.868 4.340 0.005 0.000 0.281 582 R C -1.495 174.796 176.300 -0.015 0.000 0.991 582 R CA -0.775 55.322 56.100 -0.006 0.000 0.896 582 R CB 1.909 32.208 30.300 -0.003 0.000 1.201 582 R HN 0.633 nan 8.270 nan 0.000 0.457 583 V N 5.238 125.143 119.914 -0.016 0.000 2.389 583 V HA 0.137 4.260 4.120 0.005 0.000 0.264 583 V C 1.719 177.799 176.094 -0.023 0.000 1.049 583 V CA -0.028 62.259 62.300 -0.022 0.000 0.932 583 V CB 0.738 32.549 31.823 -0.020 0.000 1.011 583 V HN 0.624 nan 8.190 nan 0.000 0.475 584 L N 3.950 125.154 121.223 -0.032 0.000 2.179 584 L HA 0.370 4.712 4.340 0.005 0.000 0.208 584 L C 0.996 177.844 176.870 -0.037 0.000 1.096 584 L CA 1.088 55.906 54.840 -0.037 0.000 0.779 584 L CB -0.134 41.894 42.059 -0.052 0.000 0.922 584 L HN 0.748 nan 8.230 nan 0.000 0.443 585 A N -0.976 121.822 122.820 -0.037 0.000 2.608 585 A HA 0.590 4.913 4.320 0.005 0.000 0.292 585 A C -1.921 175.648 177.584 -0.026 0.000 1.066 585 A CA -0.456 51.562 52.037 -0.032 0.000 0.676 585 A CB 1.768 20.743 19.000 -0.043 0.000 1.277 585 A HN -0.033 nan 8.150 nan 0.000 0.413 586 D N -0.385 120.005 120.400 -0.017 0.000 2.763 586 D HA 0.568 5.211 4.640 0.005 0.000 0.235 586 D C -0.552 175.749 176.300 0.001 0.000 1.334 586 D CA 0.871 54.865 54.000 -0.011 0.000 0.950 586 D CB 1.584 42.376 40.800 -0.013 0.000 1.433 586 D HN 1.529 nan 8.370 nan 0.000 0.580 587 G N 2.616 111.421 108.800 0.007 0.000 1.824 587 G HA2 0.347 4.310 3.960 0.005 0.000 0.294 587 G HA3 0.347 4.310 3.960 0.005 0.000 0.294 587 G C -0.808 174.112 174.900 0.034 0.000 1.796 587 G CA -0.907 44.209 45.100 0.027 0.000 0.919 587 G HN 0.365 nan 8.290 nan 0.000 0.595 588 M N 2.575 122.206 119.600 0.052 0.000 2.248 588 M HA 0.660 5.142 4.480 0.005 0.000 0.337 588 M C 0.885 177.242 176.300 0.095 0.000 1.121 588 M CA -0.018 55.321 55.300 0.064 0.000 1.155 588 M CB 0.692 33.333 32.600 0.069 0.000 1.514 588 M HN 0.822 nan 8.290 nan 0.000 0.452 589 T N 1.851 116.460 114.554 0.091 0.000 2.916 589 T HA 0.895 5.248 4.350 0.005 0.000 0.292 589 T C -0.960 173.832 174.700 0.153 0.000 1.064 589 T CA -1.045 61.129 62.100 0.122 0.000 1.011 589 T CB 1.739 70.644 68.868 0.062 0.000 1.152 589 T HN 0.750 nan 8.240 nan 0.000 0.510 590 R N -0.490 120.143 120.500 0.222 0.000 2.604 590 R HA 0.674 5.017 4.340 0.005 0.000 0.281 590 R C -0.470 176.024 176.300 0.323 0.000 1.020 590 R CA -0.405 55.833 56.100 0.230 0.000 0.899 590 R CB 1.735 32.159 30.300 0.206 0.000 1.205 590 R HN 1.125 nan 8.270 nan 0.000 0.450 591 G N 4.835 113.812 108.800 0.295 0.000 4.782 591 G HA2 0.321 4.283 3.960 0.005 0.000 0.327 591 G HA3 0.321 4.283 3.960 0.005 0.000 0.327 591 G C -2.474 172.656 174.900 0.384 0.000 1.466 591 G CA -1.159 44.178 45.100 0.396 0.000 1.017 591 G HN 0.475 nan 8.290 nan 0.000 0.543 592 P HA 0.183 nan 4.420 nan 0.000 0.271 592 P C -0.293 177.089 177.300 0.137 0.000 1.244 592 P CA -0.202 63.030 63.100 0.221 0.000 0.793 592 P CB 2.165 33.989 31.700 0.208 0.000 0.984 593 V N 2.055 121.963 119.914 -0.009 0.000 2.443 593 V HA 0.388 4.511 4.120 0.005 0.000 0.293 593 V C -0.374 175.594 176.094 -0.211 0.000 1.021 593 V CA -0.831 61.290 62.300 -0.300 0.000 0.848 593 V CB 1.362 32.925 31.823 -0.433 0.000 0.998 593 V HN 0.426 nan 8.190 nan 0.000 0.424 594 V N 5.330 125.109 119.914 -0.224 0.000 2.630 594 V HA 0.756 4.879 4.120 0.005 0.000 0.305 594 V C -0.261 175.722 176.094 -0.185 0.000 1.046 594 V CA -0.870 61.339 62.300 -0.151 0.000 0.934 594 V CB 1.746 33.517 31.823 -0.086 0.000 1.003 594 V HN 0.924 nan 8.190 nan 0.000 0.451 595 R N 3.369 123.789 120.500 -0.134 0.000 2.664 595 R HA 0.825 5.168 4.340 0.005 0.000 0.286 595 R C -1.341 174.907 176.300 -0.085 0.000 0.967 595 R CA -0.733 55.300 56.100 -0.113 0.000 0.933 595 R CB 1.941 32.190 30.300 -0.086 0.000 1.146 595 R HN 0.673 nan 8.270 nan 0.000 0.468 596 L N 1.958 123.135 121.223 -0.076 0.000 2.301 596 L HA 0.416 4.759 4.340 0.005 0.000 0.264 596 L C -1.710 175.139 176.870 -0.034 0.000 1.016 596 L CA -2.101 52.706 54.840 -0.054 0.000 0.821 596 L CB 2.143 44.156 42.059 -0.076 0.000 1.346 596 L HN 0.347 nan 8.230 nan 0.000 0.429 597 P HA -0.112 nan 4.420 nan 0.000 0.216 597 P C -0.324 176.970 177.300 -0.011 0.000 1.150 597 P CA 1.403 64.498 63.100 -0.008 0.000 0.843 597 P CB 0.222 31.925 31.700 0.004 0.000 0.787 598 R N -3.085 117.406 120.500 -0.014 0.000 2.808 598 R HA 0.532 4.875 4.340 0.005 0.000 0.272 598 R C 0.910 177.198 176.300 -0.021 0.000 0.995 598 R CA -0.404 55.688 56.100 -0.013 0.000 0.917 598 R CB 0.667 30.964 30.300 -0.004 0.000 1.217 598 R HN -0.157 nan 8.270 nan 0.000 0.471 599 A N 0.415 123.226 122.820 -0.016 0.000 1.940 599 A HA -0.155 4.168 4.320 0.005 0.000 0.219 599 A C 1.852 179.426 177.584 -0.017 0.000 1.176 599 A CA 1.777 53.804 52.037 -0.017 0.000 0.631 599 A CB -0.691 18.305 19.000 -0.007 0.000 0.814 599 A HN 0.731 nan 8.150 nan 0.000 0.446 600 C N -0.338 118.957 119.300 -0.009 0.000 2.422 600 C HA -0.077 4.386 4.460 0.005 0.000 0.279 600 C C 2.291 177.275 174.990 -0.010 0.000 1.305 600 C CA 0.964 59.980 59.018 -0.004 0.000 1.757 600 C CB -1.073 26.670 27.740 0.005 0.000 1.962 600 C HN 0.606 nan 8.230 nan 0.000 0.499 601 D N 1.135 121.523 120.400 -0.020 0.000 2.103 601 D HA -0.086 4.557 4.640 0.005 0.000 0.199 601 D C 2.325 178.564 176.300 -0.102 0.000 0.978 601 D CA 1.897 55.874 54.000 -0.039 0.000 0.829 601 D CB -0.651 40.133 40.800 -0.027 0.000 0.981 601 D HN 0.604 nan 8.370 nan 0.000 0.464 602 S N 0.844 116.487 115.700 -0.095 0.000 2.423 602 S HA -0.011 4.462 4.470 0.005 0.000 0.231 602 S C 2.139 176.684 174.600 -0.092 0.000 1.014 602 S CA 0.975 59.103 58.200 -0.121 0.000 0.965 602 S CB -0.208 62.935 63.200 -0.094 0.000 0.785 602 S HN 0.237 nan 8.310 nan 0.000 0.495 603 A N 1.750 124.538 122.820 -0.052 0.000 1.898 603 A HA -0.065 4.258 4.320 0.005 0.000 0.216 603 A C 2.211 179.788 177.584 -0.011 0.000 1.181 603 A CA 1.464 53.487 52.037 -0.024 0.000 0.620 603 A CB -0.706 18.289 19.000 -0.008 0.000 0.819 603 A HN 0.638 nan 8.150 nan 0.000 0.442 604 E N -0.186 120.003 120.200 -0.018 0.000 2.152 604 E HA -0.090 4.263 4.350 0.005 0.000 0.192 604 E C 1.843 178.446 176.600 0.005 0.000 0.983 604 E CA 1.156 57.574 56.400 0.030 0.000 0.818 604 E CB -0.013 29.718 29.700 0.053 0.000 0.758 604 E HN 0.354 nan 8.360 nan 0.000 0.467 605 V N 1.650 121.430 119.914 -0.223 0.000 2.427 605 V HA -0.211 3.912 4.120 0.005 0.000 0.248 605 V C 2.515 178.607 176.094 -0.003 0.000 1.051 605 V CA 1.695 63.749 62.300 -0.410 0.000 1.048 605 V CB -0.439 30.961 31.823 -0.705 0.000 0.666 605 V HN 0.218 nan 8.190 nan 0.000 0.456 606 K N 0.449 120.842 120.400 -0.011 0.000 2.057 606 K HA -0.139 4.184 4.320 0.005 0.000 0.206 606 K C 2.178 178.820 176.600 0.070 0.000 1.050 606 K CA 1.567 57.871 56.287 0.028 0.000 0.935 606 K CB -0.253 32.240 32.500 -0.011 0.000 0.715 606 K HN 0.418 nan 8.250 nan 0.000 0.439 607 A N 0.235 123.107 122.820 0.087 0.000 1.969 607 A HA -0.177 4.146 4.320 0.005 0.000 0.218 607 A C 1.860 179.541 177.584 0.161 0.000 1.169 607 A CA 1.201 53.296 52.037 0.096 0.000 0.635 607 A CB -0.883 18.173 19.000 0.094 0.000 0.810 607 A HN 0.707 nan 8.150 nan 0.000 0.445 608 W N 0.335 121.673 121.300 0.063 0.000 2.436 608 W HA -0.022 4.640 4.660 0.003 0.000 0.284 608 W C 1.503 178.091 176.519 0.114 0.000 1.225 608 W CA 1.394 58.819 57.345 0.132 0.000 1.271 608 W CB -0.106 29.516 29.460 0.269 0.000 1.114 608 W HN 0.224 nan 8.180 nan 0.000 0.559 609 L N 0.363 121.705 121.223 0.199 0.000 2.217 609 L HA -0.105 4.238 4.340 0.005 0.000 0.211 609 L C 2.002 178.830 176.870 -0.070 0.000 1.107 609 L CA 1.335 56.183 54.840 0.013 0.000 0.783 609 L CB -0.548 41.592 42.059 0.134 0.000 0.919 609 L HN -0.030 nan 8.230 nan 0.000 0.442 610 E N -0.679 119.487 120.200 -0.057 0.000 2.435 610 E HA -0.041 4.312 4.350 0.005 0.000 0.195 610 E C 0.810 177.344 176.600 -0.111 0.000 1.029 610 E CA 0.277 56.622 56.400 -0.092 0.000 0.865 610 E CB 0.167 29.825 29.700 -0.071 0.000 0.833 610 E HN 0.465 nan 8.360 nan 0.000 0.510 611 T N -2.516 111.959 114.554 -0.132 0.000 2.860 611 T HA 0.121 4.474 4.350 0.005 0.000 0.299 611 T C 1.239 175.860 174.700 -0.133 0.000 1.045 611 T CA -0.452 61.568 62.100 -0.134 0.000 1.071 611 T CB 1.800 70.573 68.868 -0.157 0.000 0.985 611 T HN -0.238 nan 8.240 nan 0.000 0.537 612 S N 0.493 116.143 115.700 -0.084 0.000 2.368 612 S HA -0.101 4.372 4.470 0.005 0.000 0.225 612 S C 1.973 176.551 174.600 -0.037 0.000 1.030 612 S CA 1.436 59.617 58.200 -0.032 0.000 0.999 612 S CB -0.527 62.661 63.200 -0.020 0.000 0.844 612 S HN 0.849 nan 8.310 nan 0.000 0.459 613 E N 0.377 120.520 120.200 -0.095 0.000 2.072 613 E HA 0.038 4.391 4.350 0.005 0.000 0.190 613 E C 2.172 178.621 176.600 -0.252 0.000 0.982 613 E CA 0.989 57.330 56.400 -0.099 0.000 0.803 613 E CB -0.696 28.983 29.700 -0.035 0.000 0.755 613 E HN 0.496 nan 8.360 nan 0.000 0.453 614 G N 0.288 108.737 108.800 -0.585 0.000 2.433 614 G HA2 -0.293 3.670 3.960 0.005 0.000 0.216 614 G HA3 -0.293 3.670 3.960 0.005 0.000 0.216 614 G C 1.466 175.929 174.900 -0.729 0.000 1.186 614 G CA 0.667 44.966 45.100 -1.335 0.000 0.779 614 G HN 0.304 nan 8.290 nan 0.000 0.543 615 F N 2.580 122.235 119.950 -0.492 0.000 2.161 615 F HA -0.016 4.513 4.527 0.004 0.000 0.300 615 F C 2.706 178.408 175.800 -0.163 0.000 1.089 615 F CA 1.404 59.246 58.000 -0.264 0.000 1.282 615 F CB -0.237 38.647 39.000 -0.193 0.000 1.010 615 F HN 0.222 nan 8.300 nan 0.000 0.485 616 A N -0.482 122.215 122.820 -0.206 0.000 1.968 616 A HA -0.051 4.272 4.320 0.005 0.000 0.217 616 A C 2.257 179.727 177.584 -0.190 0.000 1.169 616 A CA 1.577 53.490 52.037 -0.208 0.000 0.638 616 A CB -1.226 17.747 19.000 -0.046 0.000 0.812 616 A HN 0.268 nan 8.150 nan 0.000 0.446 617 V N 0.399 120.218 119.914 -0.157 0.000 2.548 617 V HA -0.171 3.952 4.120 0.005 0.000 0.249 617 V C 2.251 178.294 176.094 -0.086 0.000 1.055 617 V CA 1.378 63.630 62.300 -0.080 0.000 1.065 617 V CB -0.510 31.287 31.823 -0.044 0.000 0.681 617 V HN 0.504 nan 8.190 nan 0.000 0.462 618 I N 0.152 120.641 120.570 -0.135 0.000 2.617 618 I HA -0.108 4.065 4.170 0.005 0.000 0.256 618 I C 2.317 178.388 176.117 -0.077 0.000 1.167 618 I CA 1.314 62.593 61.300 -0.035 0.000 1.469 618 I CB -1.020 37.000 38.000 0.034 0.000 1.098 618 I HN 0.360 nan 8.210 nan 0.000 0.436 619 K N 1.384 121.590 120.400 -0.325 0.000 2.025 619 K HA -0.204 4.119 4.320 0.005 0.000 0.207 619 K C 2.106 178.679 176.600 -0.044 0.000 1.049 619 K CA 1.397 57.510 56.287 -0.289 0.000 0.933 619 K CB -0.038 32.135 32.500 -0.546 0.000 0.714 619 K HN 0.190 nan 8.250 nan 0.000 0.438 620 E N -0.082 120.084 120.200 -0.056 0.000 2.058 620 E HA -0.234 4.119 4.350 0.005 0.000 0.194 620 E C 1.777 178.398 176.600 0.034 0.000 0.997 620 E CA 1.277 57.677 56.400 -0.000 0.000 0.801 620 E CB -0.148 29.550 29.700 -0.003 0.000 0.746 620 E HN 0.462 nan 8.360 nan 0.000 0.450 621 A N 0.427 123.275 122.820 0.047 0.000 1.898 621 A HA -0.159 4.164 4.320 0.005 0.000 0.216 621 A C 1.983 179.607 177.584 0.066 0.000 1.181 621 A CA 1.150 53.220 52.037 0.055 0.000 0.620 621 A CB -0.831 18.209 19.000 0.066 0.000 0.819 621 A HN 0.473 nan 8.150 nan 0.000 0.442 622 F N 1.017 120.951 119.950 -0.027 0.000 2.146 622 F HA -0.153 4.376 4.527 0.004 0.000 0.298 622 F C 1.301 177.091 175.800 -0.016 0.000 1.096 622 F CA 2.001 59.985 58.000 -0.026 0.000 1.275 622 F CB 0.006 39.016 39.000 0.016 0.000 1.008 622 F HN 0.220 nan 8.300 nan 0.000 0.480 623 D N -0.765 119.757 120.400 0.204 0.000 2.363 623 D HA -0.057 4.585 4.640 0.005 0.000 0.220 623 D C 2.289 178.595 176.300 0.011 0.000 0.994 623 D CA 1.052 55.128 54.000 0.127 0.000 0.890 623 D CB -0.224 40.655 40.800 0.131 0.000 0.906 623 D HN 0.348 nan 8.370 nan 0.000 0.530 624 S N -0.791 114.897 115.700 -0.019 0.000 2.528 624 S HA -0.078 4.395 4.470 0.005 0.000 0.219 624 S C 1.869 176.428 174.600 -0.070 0.000 0.985 624 S CA 0.916 59.095 58.200 -0.036 0.000 0.914 624 S CB -0.397 62.790 63.200 -0.021 0.000 0.776 624 S HN 0.240 nan 8.310 nan 0.000 0.526 625 T N -1.474 113.009 114.554 -0.119 0.000 3.023 625 T HA 0.247 4.600 4.350 0.005 0.000 0.266 625 T C 0.735 175.362 174.700 -0.122 0.000 1.093 625 T CA 0.590 62.605 62.100 -0.140 0.000 1.129 625 T CB -0.193 68.536 68.868 -0.231 0.000 0.899 625 T HN 0.388 nan 8.240 nan 0.000 0.491 626 S N -0.068 115.562 115.700 -0.115 0.000 2.552 626 S HA 0.400 4.873 4.470 0.005 0.000 0.272 626 S C 0.688 175.226 174.600 -0.103 0.000 1.150 626 S CA -0.834 57.308 58.200 -0.097 0.000 0.849 626 S CB 1.562 64.717 63.200 -0.074 0.000 1.113 626 S HN 0.451 nan 8.310 nan 0.000 0.458 627 R N 1.396 121.784 120.500 -0.188 0.000 2.092 627 R HA 0.080 4.423 4.340 0.005 0.000 0.231 627 R C 1.085 177.202 176.300 -0.304 0.000 1.119 627 R CA 1.796 57.709 56.100 -0.313 0.000 0.970 627 R CB -0.602 29.384 30.300 -0.523 0.000 0.864 627 R HN 0.558 nan 8.270 nan 0.000 0.440 628 F N 1.435 121.397 119.950 0.019 0.000 2.776 628 F HA 0.348 4.878 4.527 0.005 0.000 0.300 628 F C 0.999 176.845 175.800 0.077 0.000 1.116 628 F CA -0.372 57.653 58.000 0.041 0.000 1.375 628 F CB 0.348 39.368 39.000 0.035 0.000 1.109 628 F HN 0.062 nan 8.300 nan 0.000 0.585 629 A N 2.001 124.939 122.820 0.197 0.000 2.541 629 A HA 0.257 4.580 4.320 0.005 0.000 0.293 629 A C 0.323 178.089 177.584 0.304 0.000 1.307 629 A CA 0.064 52.242 52.037 0.236 0.000 0.978 629 A CB -0.435 18.561 19.000 -0.008 0.000 1.111 629 A HN 0.337 nan 8.150 nan 0.000 0.535 630 R N 2.537 123.233 120.500 0.327 0.000 2.412 630 R HA 0.286 4.629 4.340 0.005 0.000 0.304 630 R C -1.317 175.092 176.300 0.182 0.000 1.066 630 R CA -0.799 55.438 56.100 0.228 0.000 0.923 630 R CB 1.341 31.743 30.300 0.170 0.000 1.156 630 R HN 0.644 nan 8.270 nan 0.000 0.513 631 L N 3.554 124.841 121.223 0.107 0.000 2.360 631 L HA 0.154 4.497 4.340 0.005 0.000 0.276 631 L C 0.057 176.992 176.870 0.108 0.000 1.121 631 L CA 0.559 55.346 54.840 -0.090 0.000 0.845 631 L CB 0.905 42.761 42.059 -0.339 0.000 1.143 631 L HN 0.522 nan 8.230 nan 0.000 0.452 632 Q N 3.152 123.006 119.800 0.091 0.000 2.189 632 Q HA 0.268 4.611 4.340 0.005 0.000 0.193 632 Q C -0.412 175.663 176.000 0.125 0.000 1.034 632 Q CA -0.888 54.984 55.803 0.116 0.000 1.062 632 Q CB 0.560 29.321 28.738 0.038 0.000 1.118 632 Q HN 0.480 nan 8.270 nan 0.000 0.569 633 K N 0.944 121.299 120.400 -0.075 0.000 2.524 633 K HA -0.016 4.307 4.320 0.005 0.000 0.279 633 K C -0.700 175.835 176.600 -0.108 0.000 0.993 633 K CA 0.014 56.138 56.287 -0.271 0.000 1.030 633 K CB 0.162 32.508 32.500 -0.256 0.000 0.891 633 K HN 0.356 nan 8.250 nan 0.000 0.488 634 L N 2.911 124.065 121.223 -0.114 0.000 2.466 634 L HA 0.214 4.557 4.340 0.005 0.000 0.257 634 L C 0.101 176.959 176.870 -0.021 0.000 1.189 634 L CA -0.301 54.496 54.840 -0.072 0.000 0.813 634 L CB 0.585 42.590 42.059 -0.091 0.000 1.118 634 L HN 0.720 nan 8.230 nan 0.000 0.471 635 H N 0.048 119.074 119.070 -0.073 0.000 2.924 635 H HA 0.384 4.942 4.556 0.003 0.000 0.333 635 H C -0.957 174.441 175.328 0.116 0.000 0.979 635 H CA -0.587 55.466 56.048 0.008 0.000 1.326 635 H CB 1.220 30.984 29.762 0.004 0.000 1.600 635 H HN 0.670 nan 8.280 nan 0.000 0.520 636 T N 1.640 116.216 114.554 0.038 0.000 2.940 636 T HA 0.717 5.070 4.350 0.005 0.000 0.288 636 T C -0.463 174.296 174.700 0.098 0.000 1.033 636 T CA -1.006 61.158 62.100 0.108 0.000 1.033 636 T CB 1.876 70.744 68.868 -0.000 0.000 1.079 636 T HN 0.430 nan 8.240 nan 0.000 0.496 637 S N 0.495 116.221 115.700 0.043 0.000 2.566 637 S HA 0.521 4.994 4.470 0.005 0.000 0.273 637 S C -0.927 173.695 174.600 0.037 0.000 1.157 637 S CA -0.699 57.509 58.200 0.014 0.000 0.938 637 S CB 0.927 64.105 63.200 -0.036 0.000 1.087 637 S HN 0.729 nan 8.310 nan 0.000 0.474 638 I N 2.567 123.159 120.570 0.036 0.000 2.385 638 I HA 0.611 4.784 4.170 0.005 0.000 0.294 638 I C 0.189 176.352 176.117 0.076 0.000 0.988 638 I CA -0.241 61.088 61.300 0.050 0.000 1.265 638 I CB 1.421 39.427 38.000 0.011 0.000 1.388 638 I HN 0.740 nan 8.210 nan 0.000 0.480 639 A N 5.295 128.189 122.820 0.124 0.000 2.842 639 A HA 0.672 4.995 4.320 0.005 0.000 0.339 639 A C 0.471 178.093 177.584 0.063 0.000 1.177 639 A CA 0.139 52.239 52.037 0.106 0.000 0.797 639 A CB -0.000 19.112 19.000 0.186 0.000 1.094 639 A HN 1.071 nan 8.150 nan 0.000 0.474 640 G N 2.712 111.531 108.800 0.031 0.000 2.543 640 G HA2 -0.386 3.577 3.960 0.005 0.000 0.286 640 G HA3 -0.386 3.577 3.960 0.005 0.000 0.286 640 G C 1.169 176.066 174.900 -0.004 0.000 1.153 640 G CA 0.774 45.881 45.100 0.013 0.000 0.968 640 G HN 1.495 nan 8.290 nan 0.000 0.544 641 R N 1.553 122.044 120.500 -0.014 0.000 2.310 641 R HA 0.162 4.504 4.340 0.005 0.000 0.202 641 R C 0.237 176.498 176.300 -0.066 0.000 0.933 641 R CA 0.547 56.626 56.100 -0.036 0.000 1.054 641 R CB -0.276 30.006 30.300 -0.030 0.000 0.985 641 R HN 0.408 nan 8.270 nan 0.000 0.489 642 N N 1.490 120.152 118.700 -0.064 0.000 2.525 642 N HA 0.185 4.928 4.740 0.005 0.000 0.271 642 N C -1.126 174.275 175.510 -0.181 0.000 1.194 642 N CA -0.299 52.655 53.050 -0.159 0.000 0.964 642 N CB 1.267 39.675 38.487 -0.132 0.000 1.126 642 N HN 0.123 nan 8.380 nan 0.000 0.452 643 L N 2.299 123.325 121.223 -0.329 0.000 2.439 643 L HA 0.431 4.774 4.340 0.005 0.000 0.270 643 L C -1.889 174.738 176.870 -0.405 0.000 0.972 643 L CA -0.661 54.034 54.840 -0.242 0.000 0.836 643 L CB 0.855 42.825 42.059 -0.149 0.000 1.255 643 L HN 0.422 nan 8.230 nan 0.000 0.404 644 Y N 5.722 125.896 120.300 -0.209 0.000 2.331 644 Y HA 0.651 5.205 4.550 0.005 0.000 0.338 644 Y C -0.137 175.676 175.900 -0.146 0.000 0.976 644 Y CA -0.533 57.390 58.100 -0.295 0.000 1.137 644 Y CB 1.421 39.374 38.460 -0.845 0.000 1.172 644 Y HN 0.394 nan 8.280 nan 0.000 0.478 645 I N 4.029 124.702 120.570 0.172 0.000 2.389 645 I HA 0.409 4.582 4.170 0.005 0.000 0.288 645 I C -0.263 175.984 176.117 0.217 0.000 0.999 645 I CA -0.817 60.552 61.300 0.114 0.000 1.129 645 I CB 1.681 39.656 38.000 -0.042 0.000 1.288 645 I HN 0.458 nan 8.210 nan 0.000 0.444 646 R N 6.037 126.658 120.500 0.201 0.000 2.230 646 R HA 0.427 4.770 4.340 0.005 0.000 0.337 646 R C -1.310 174.977 176.300 -0.022 0.000 1.063 646 R CA -0.498 55.701 56.100 0.165 0.000 0.935 646 R CB 0.405 30.747 30.300 0.071 0.000 1.121 646 R HN 0.349 nan 8.270 nan 0.000 0.486 647 F N 2.608 122.618 119.950 0.100 0.000 2.420 647 F HA 0.216 4.746 4.527 0.004 0.000 0.352 647 F C 0.623 176.411 175.800 -0.019 0.000 1.108 647 F CA -0.013 57.982 58.000 -0.008 0.000 1.162 647 F CB 1.326 40.337 39.000 0.017 0.000 1.118 647 F HN 0.382 nan 8.300 nan 0.000 0.510 648 Q N 2.510 122.345 119.800 0.058 0.000 2.356 648 Q HA 0.662 5.005 4.340 0.005 0.000 0.270 648 Q C -1.212 174.806 176.000 0.031 0.000 1.058 648 Q CA -0.565 55.271 55.803 0.054 0.000 0.802 648 Q CB 2.030 30.781 28.738 0.022 0.000 1.303 648 Q HN 0.671 nan 8.270 nan 0.000 0.444 649 S N 2.684 118.445 115.700 0.101 0.000 2.542 649 S HA 0.454 4.927 4.470 0.005 0.000 0.276 649 S C -1.277 173.404 174.600 0.135 0.000 1.148 649 S CA -0.766 57.519 58.200 0.143 0.000 0.886 649 S CB 1.086 64.468 63.200 0.302 0.000 1.109 649 S HN 0.752 nan 8.310 nan 0.000 0.458 650 R N 1.413 121.979 120.500 0.110 0.000 2.784 650 R HA 0.303 4.646 4.340 0.005 0.000 0.266 650 R C 0.590 176.947 176.300 0.094 0.000 1.044 650 R CA 0.608 56.751 56.100 0.072 0.000 1.151 650 R CB 0.319 30.651 30.300 0.054 0.000 1.037 650 R HN 0.767 nan 8.270 nan 0.000 0.478 651 S N -0.660 115.037 115.700 -0.005 0.000 3.073 651 S HA 0.251 4.723 4.470 0.005 0.000 0.252 651 S C 0.753 175.148 174.600 -0.342 0.000 0.953 651 S CA -0.176 58.010 58.200 -0.023 0.000 1.105 651 S CB 0.706 63.911 63.200 0.009 0.000 1.070 651 S HN 1.089 nan 8.310 nan 0.000 0.574 652 G N 2.937 111.309 108.800 -0.713 0.000 2.574 652 G HA2 -0.309 3.654 3.960 0.005 0.000 0.286 652 G HA3 -0.309 3.654 3.960 0.005 0.000 0.286 652 G C 0.058 174.636 174.900 -0.536 0.000 1.212 652 G CA 0.646 44.999 45.100 -1.245 0.000 0.979 652 G HN 0.448 nan 8.290 nan 0.000 0.557 653 D N 1.823 121.964 120.400 -0.432 0.000 2.339 653 D HA 0.400 5.043 4.640 0.005 0.000 0.217 653 D C 1.475 177.683 176.300 -0.153 0.000 1.050 653 D CA 0.807 54.678 54.000 -0.215 0.000 0.856 653 D CB 0.177 40.889 40.800 -0.146 0.000 0.922 653 D HN 0.771 nan 8.370 nan 0.000 0.518 654 A N 1.083 123.809 122.820 -0.156 0.000 2.366 654 A HA 0.137 4.460 4.320 0.005 0.000 0.249 654 A C 1.397 178.937 177.584 -0.073 0.000 1.084 654 A CA -0.314 51.673 52.037 -0.082 0.000 0.794 654 A CB 0.791 19.768 19.000 -0.038 0.000 1.034 654 A HN 0.011 nan 8.150 nan 0.000 0.491 655 M N 0.962 120.529 119.600 -0.054 0.000 2.117 655 M HA -0.006 4.477 4.480 0.005 0.000 0.262 655 M C 1.292 177.586 176.300 -0.010 0.000 1.065 655 M CA 2.607 57.883 55.300 -0.041 0.000 1.114 655 M CB -0.538 32.037 32.600 -0.042 0.000 1.361 655 M HN 1.617 nan 8.290 nan 0.000 0.408 656 G N -0.781 108.021 108.800 0.003 0.000 2.154 656 G HA2 -0.186 3.776 3.960 0.005 0.000 0.186 656 G HA3 -0.186 3.776 3.960 0.005 0.000 0.186 656 G C 0.726 175.653 174.900 0.045 0.000 1.000 656 G CA 0.430 45.548 45.100 0.029 0.000 0.664 656 G HN 0.391 nan 8.290 nan 0.000 0.513 657 M N 0.027 119.648 119.600 0.036 0.000 2.156 657 M HA -0.004 4.478 4.480 0.005 0.000 0.264 657 M C 2.351 178.669 176.300 0.031 0.000 1.067 657 M CA 1.426 56.751 55.300 0.042 0.000 1.131 657 M CB -0.750 31.873 32.600 0.039 0.000 1.368 657 M HN 0.241 nan 8.290 nan 0.000 0.416 658 N N 0.719 119.432 118.700 0.020 0.000 2.061 658 N HA -0.171 4.572 4.740 0.005 0.000 0.193 658 N C 1.616 177.122 175.510 -0.008 0.000 1.030 658 N CA 1.295 54.349 53.050 0.008 0.000 0.856 658 N CB -0.358 38.135 38.487 0.009 0.000 1.023 658 N HN 0.278 nan 8.380 nan 0.000 0.424 659 M N -0.203 119.399 119.600 0.004 0.000 2.123 659 M HA -0.052 4.431 4.480 0.005 0.000 0.263 659 M C 1.613 177.876 176.300 -0.061 0.000 1.069 659 M CA 1.159 56.448 55.300 -0.019 0.000 1.133 659 M CB -0.330 32.293 32.600 0.039 0.000 1.356 659 M HN 0.008 nan 8.290 nan 0.000 0.415 660 I N 0.549 121.135 120.570 0.027 0.000 2.286 660 I HA -0.220 3.953 4.170 0.005 0.000 0.248 660 I C 2.439 178.565 176.117 0.014 0.000 1.115 660 I CA 1.141 62.504 61.300 0.105 0.000 1.392 660 I CB -0.478 37.641 38.000 0.198 0.000 1.065 660 I HN 0.259 nan 8.210 nan 0.000 0.418 661 S N -0.051 115.643 115.700 -0.009 0.000 2.368 661 S HA -0.189 4.284 4.470 0.005 0.000 0.225 661 S C 2.013 176.549 174.600 -0.107 0.000 1.030 661 S CA 1.233 59.412 58.200 -0.035 0.000 0.999 661 S CB -0.169 63.025 63.200 -0.010 0.000 0.844 661 S HN 0.383 nan 8.310 nan 0.000 0.459 662 K N 0.503 120.822 120.400 -0.135 0.000 2.057 662 K HA -0.047 4.276 4.320 0.005 0.000 0.207 662 K C 2.371 178.800 176.600 -0.285 0.000 1.049 662 K CA 1.137 57.324 56.287 -0.168 0.000 0.931 662 K CB -0.550 31.865 32.500 -0.142 0.000 0.714 662 K HN 0.413 nan 8.250 nan 0.000 0.440 663 G N 0.351 108.846 108.800 -0.510 0.000 2.422 663 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 663 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 663 G C 1.460 176.004 174.900 -0.593 0.000 1.146 663 G CA 1.271 45.775 45.100 -0.993 0.000 0.769 663 G HN 0.229 nan 8.290 nan 0.000 0.547 664 T N 0.664 115.005 114.554 -0.354 0.000 2.777 664 T HA -0.036 4.317 4.350 0.005 0.000 0.266 664 T C 2.187 176.706 174.700 -0.302 0.000 1.040 664 T CA 1.422 63.260 62.100 -0.437 0.000 1.141 664 T CB -0.127 68.550 68.868 -0.319 0.000 0.868 664 T HN 0.446 nan 8.240 nan 0.000 0.444 665 E N 0.560 120.652 120.200 -0.180 0.000 2.110 665 E HA -0.123 4.230 4.350 0.005 0.000 0.193 665 E C 2.234 178.794 176.600 -0.066 0.000 0.988 665 E CA 0.961 57.303 56.400 -0.096 0.000 0.804 665 E CB -0.028 29.629 29.700 -0.071 0.000 0.745 665 E HN 0.209 nan 8.360 nan 0.000 0.458 666 K N 0.488 120.833 120.400 -0.092 0.000 2.155 666 K HA -0.012 4.311 4.320 0.005 0.000 0.203 666 K C 1.775 178.379 176.600 0.007 0.000 1.052 666 K CA 0.992 57.253 56.287 -0.044 0.000 0.948 666 K CB -0.025 32.431 32.500 -0.073 0.000 0.728 666 K HN 0.086 nan 8.250 nan 0.000 0.448 667 A N 0.201 123.021 122.820 0.000 0.000 1.968 667 A HA -0.037 4.285 4.320 0.005 0.000 0.217 667 A C 1.961 179.636 177.584 0.151 0.000 1.169 667 A CA 1.044 53.146 52.037 0.109 0.000 0.638 667 A CB -0.450 18.655 19.000 0.175 0.000 0.812 667 A HN 0.269 nan 8.150 nan 0.000 0.446 668 L N -0.987 120.285 121.223 0.082 0.000 2.179 668 L HA -0.065 4.278 4.340 0.005 0.000 0.208 668 L C 2.714 179.674 176.870 0.149 0.000 1.096 668 L CA 1.022 55.942 54.840 0.133 0.000 0.779 668 L CB -0.228 41.873 42.059 0.071 0.000 0.922 668 L HN 0.285 nan 8.230 nan 0.000 0.443 669 S N -0.357 115.415 115.700 0.120 0.000 2.383 669 S HA -0.165 4.308 4.470 0.005 0.000 0.227 669 S C 1.966 176.666 174.600 0.166 0.000 1.026 669 S CA 1.183 59.475 58.200 0.153 0.000 0.981 669 S CB -0.007 63.249 63.200 0.094 0.000 0.818 669 S HN 0.178 nan 8.310 nan 0.000 0.472 670 K N 1.622 122.106 120.400 0.139 0.000 2.062 670 K HA 0.108 4.430 4.320 0.005 0.000 0.205 670 K C 1.816 178.510 176.600 0.158 0.000 1.051 670 K CA 0.790 57.158 56.287 0.134 0.000 0.941 670 K CB -0.749 31.802 32.500 0.085 0.000 0.719 670 K HN 0.252 nan 8.250 nan 0.000 0.440 671 L N 0.597 121.929 121.223 0.181 0.000 2.265 671 L HA -0.114 4.229 4.340 0.005 0.000 0.215 671 L C 2.127 179.196 176.870 0.332 0.000 1.117 671 L CA 1.835 56.816 54.840 0.236 0.000 0.782 671 L CB -0.589 41.639 42.059 0.281 0.000 0.914 671 L HN 0.476 nan 8.230 nan 0.000 0.441 672 H N -1.001 118.166 119.070 0.162 0.000 2.395 672 H HA -0.104 4.456 4.556 0.006 0.000 0.299 672 H C 1.887 177.279 175.328 0.106 0.000 1.070 672 H CA 1.224 57.350 56.048 0.131 0.000 1.356 672 H CB 0.406 30.221 29.762 0.087 0.000 1.401 672 H HN 0.483 nan 8.280 nan 0.000 0.524 673 E N 0.072 120.323 120.200 0.085 0.000 2.058 673 E HA -0.221 4.132 4.350 0.005 0.000 0.194 673 E C 1.825 178.399 176.600 -0.043 0.000 0.997 673 E CA 1.376 57.768 56.400 -0.014 0.000 0.801 673 E CB -0.120 29.637 29.700 0.096 0.000 0.746 673 E HN 0.550 nan 8.360 nan 0.000 0.450 674 Y N -0.930 119.229 120.300 -0.235 0.000 2.352 674 Y HA -0.066 4.487 4.550 0.005 0.000 0.292 674 Y C 0.482 175.777 175.900 -1.009 0.000 1.136 674 Y CA 0.785 58.510 58.100 -0.626 0.000 1.227 674 Y CB 0.244 38.233 38.460 -0.785 0.000 0.991 674 Y HN -0.070 nan 8.280 nan 0.000 0.545 675 F N 0.083 120.033 119.950 -0.000 0.000 2.931 675 F HA 0.320 4.852 4.527 0.007 0.000 0.375 675 F C -1.906 173.950 175.800 0.092 0.000 1.243 675 F CA -2.148 55.845 58.000 -0.012 0.000 1.206 675 F CB 1.162 40.136 39.000 -0.045 0.000 1.643 675 F HN -0.215 nan 8.300 nan 0.000 0.593 676 P HA -0.154 nan 4.420 nan 0.000 0.220 676 P C 0.852 178.299 177.300 0.244 0.000 1.148 676 P CA 1.437 64.644 63.100 0.179 0.000 0.803 676 P CB 0.382 32.087 31.700 0.009 0.000 0.782 677 E N -0.756 119.543 120.200 0.165 0.000 2.347 677 E HA -0.024 4.328 4.350 0.005 0.000 0.196 677 E C 1.188 177.836 176.600 0.080 0.000 1.008 677 E CA -0.096 56.370 56.400 0.109 0.000 0.852 677 E CB -0.317 29.430 29.700 0.078 0.000 0.783 677 E HN 0.270 nan 8.360 nan 0.000 0.505 678 M N 2.337 122.001 119.600 0.106 0.000 2.303 678 M HA -0.067 4.416 4.480 0.005 0.000 0.350 678 M C -0.032 176.207 176.300 -0.101 0.000 1.518 678 M CA 0.367 55.673 55.300 0.011 0.000 1.070 678 M CB 0.466 33.093 32.600 0.046 0.000 1.910 678 M HN -0.093 nan 8.290 nan 0.000 0.458 679 Q N 5.236 124.979 119.800 -0.096 0.000 2.259 679 Q HA 0.401 4.744 4.340 0.005 0.000 0.249 679 Q C -1.391 174.531 176.000 -0.130 0.000 0.914 679 Q CA -0.498 55.231 55.803 -0.124 0.000 0.904 679 Q CB 0.918 29.610 28.738 -0.075 0.000 1.213 679 Q HN 0.822 nan 8.270 nan 0.000 0.428 680 I N 5.862 126.347 120.570 -0.142 0.000 2.287 680 I HA 0.028 4.201 4.170 0.005 0.000 0.290 680 I C 0.913 176.991 176.117 -0.065 0.000 1.069 680 I CA -0.308 60.935 61.300 -0.095 0.000 1.237 680 I CB 0.713 38.660 38.000 -0.089 0.000 1.418 680 I HN 0.774 nan 8.210 nan 0.000 0.481 681 L N 5.402 126.587 121.223 -0.063 0.000 1.993 681 L HA 0.180 4.522 4.340 0.005 0.000 0.206 681 L C 0.935 177.794 176.870 -0.020 0.000 1.074 681 L CA 1.183 55.996 54.840 -0.046 0.000 0.746 681 L CB 0.193 42.215 42.059 -0.062 0.000 0.896 681 L HN 0.711 nan 8.230 nan 0.000 0.435 682 A N -1.770 121.045 122.820 -0.008 0.000 2.459 682 A HA 0.339 4.662 4.320 0.005 0.000 0.296 682 A C 0.231 177.839 177.584 0.040 0.000 1.039 682 A CA -0.426 51.624 52.037 0.021 0.000 0.698 682 A CB 1.454 20.477 19.000 0.039 0.000 1.261 682 A HN -0.037 nan 8.150 nan 0.000 0.405 683 V N 1.703 121.641 119.914 0.040 0.000 2.867 683 V HA -0.004 4.119 4.120 0.005 0.000 0.260 683 V C 1.016 177.163 176.094 0.088 0.000 1.099 683 V CA 2.563 64.893 62.300 0.051 0.000 1.122 683 V CB 0.102 31.941 31.823 0.027 0.000 0.708 683 V HN 0.962 nan 8.190 nan 0.000 0.490 684 S N -0.764 114.991 115.700 0.093 0.000 2.552 684 S HA 0.626 5.099 4.470 0.005 0.000 0.314 684 S C 0.440 175.126 174.600 0.143 0.000 1.099 684 S CA -0.024 58.253 58.200 0.129 0.000 1.070 684 S CB 1.456 64.721 63.200 0.109 0.000 0.998 684 S HN 0.393 nan 8.310 nan 0.000 0.474 685 G N 2.981 111.907 108.800 0.209 0.000 3.707 685 G HA2 0.229 4.192 3.960 0.005 0.000 0.286 685 G HA3 0.229 4.192 3.960 0.005 0.000 0.286 685 G C 0.295 175.373 174.900 0.297 0.000 1.112 685 G CA -0.620 44.641 45.100 0.268 0.000 0.861 685 G HN 0.820 nan 8.290 nan 0.000 0.534 686 N N -1.430 117.399 118.700 0.216 0.000 2.753 686 N HA -0.235 4.508 4.740 0.005 0.000 0.251 686 N C 0.376 176.009 175.510 0.204 0.000 1.097 686 N CA 0.782 53.932 53.050 0.167 0.000 0.786 686 N CB -1.563 36.994 38.487 0.116 0.000 1.137 686 N HN 0.508 nan 8.380 nan 0.000 0.566 687 Y N -0.315 120.045 120.300 0.099 0.000 2.457 687 Y HA 0.214 4.766 4.550 0.003 0.000 0.263 687 Y C 1.748 177.683 175.900 0.058 0.000 1.164 687 Y CA 0.028 58.166 58.100 0.063 0.000 1.274 687 Y CB 0.007 38.559 38.460 0.154 0.000 1.097 687 Y HN 0.392 nan 8.280 nan 0.000 0.523 688 C N -1.062 118.289 119.300 0.085 0.000 2.462 688 C HA -0.015 4.448 4.460 0.005 0.000 0.278 688 C C 1.169 176.127 174.990 -0.054 0.000 1.253 688 C CA 0.837 59.875 59.018 0.033 0.000 1.713 688 C CB -1.194 26.599 27.740 0.087 0.000 2.049 688 C HN 0.296 nan 8.230 nan 0.000 0.477 689 T N 1.155 115.686 114.554 -0.038 0.000 2.771 689 T HA 0.368 4.721 4.350 0.005 0.000 0.281 689 T C -1.019 173.699 174.700 0.030 0.000 0.982 689 T CA 0.117 62.224 62.100 0.011 0.000 0.978 689 T CB 1.243 70.111 68.868 0.000 0.000 0.930 689 T HN 0.311 nan 8.240 nan 0.000 0.447 690 D N 2.412 122.841 120.400 0.049 0.000 2.249 690 D HA 0.283 4.926 4.640 0.005 0.000 0.246 690 D C 0.228 176.555 176.300 0.046 0.000 1.114 690 D CA -0.324 53.706 54.000 0.050 0.000 0.854 690 D CB 0.450 41.285 40.800 0.059 0.000 1.132 690 D HN 0.485 nan 8.370 nan 0.000 0.461 691 K N 0.752 121.178 120.400 0.043 0.000 3.209 691 K HA -0.242 4.081 4.320 0.005 0.000 0.289 691 K C -0.586 176.030 176.600 0.027 0.000 1.191 691 K CA 0.789 57.098 56.287 0.037 0.000 0.851 691 K CB -0.929 31.595 32.500 0.041 0.000 1.242 691 K HN 0.345 nan 8.250 nan 0.000 0.480 692 K N 0.062 120.477 120.400 0.024 0.000 2.469 692 K HA 0.348 4.671 4.320 0.005 0.000 0.254 692 K C -2.725 173.880 176.600 0.007 0.000 0.939 692 K CA -2.051 54.245 56.287 0.015 0.000 0.812 692 K CB 1.589 34.102 32.500 0.020 0.000 1.301 692 K HN -0.238 nan 8.250 nan 0.000 0.433 693 P HA 0.216 nan 4.420 nan 0.000 0.267 693 P C -1.390 175.905 177.300 -0.008 0.000 1.205 693 P CA -0.296 62.795 63.100 -0.015 0.000 0.765 693 P CB 0.978 32.656 31.700 -0.036 0.000 0.828 694 A N 2.442 125.262 122.820 0.001 0.000 2.540 694 A HA 0.569 4.891 4.320 0.005 0.000 0.297 694 A C 0.806 178.409 177.584 0.032 0.000 1.056 694 A CA -0.159 51.881 52.037 0.005 0.000 0.700 694 A CB 1.216 20.212 19.000 -0.006 0.000 1.280 694 A HN 0.382 nan 8.150 nan 0.000 0.398 695 A N 1.643 124.485 122.820 0.036 0.000 2.067 695 A HA 0.016 4.339 4.320 0.005 0.000 0.219 695 A C 1.685 179.326 177.584 0.095 0.000 1.158 695 A CA 1.665 53.761 52.037 0.098 0.000 0.661 695 A CB -0.529 18.518 19.000 0.080 0.000 0.801 695 A HN 1.219 nan 8.150 nan 0.000 0.452 696 I N -0.217 120.347 120.570 -0.010 0.000 2.394 696 I HA -0.231 3.942 4.170 0.005 0.000 0.251 696 I C 1.741 177.802 176.117 -0.093 0.000 1.136 696 I CA 1.371 62.600 61.300 -0.120 0.000 1.425 696 I CB -0.096 37.721 38.000 -0.304 0.000 1.079 696 I HN 0.252 nan 8.210 nan 0.000 0.425 697 N N 0.219 118.909 118.700 -0.018 0.000 2.216 697 N HA -0.225 4.517 4.740 0.005 0.000 0.183 697 N C 1.457 177.019 175.510 0.086 0.000 1.017 697 N CA 1.247 54.306 53.050 0.015 0.000 0.861 697 N CB -0.564 37.949 38.487 0.044 0.000 0.986 697 N HN 0.605 nan 8.380 nan 0.000 0.428 698 W N 1.198 122.469 121.300 -0.047 0.000 2.388 698 W HA 0.020 4.682 4.660 0.005 0.000 0.294 698 W C 1.271 177.772 176.519 -0.030 0.000 1.212 698 W CA 0.669 58.000 57.345 -0.023 0.000 1.271 698 W CB -0.021 29.440 29.460 0.001 0.000 1.126 698 W HN -0.016 nan 8.180 nan 0.000 0.535 699 I N 0.143 120.691 120.570 -0.037 0.000 2.731 699 I HA -0.129 4.044 4.170 0.005 0.000 0.260 699 I C 2.227 178.253 176.117 -0.151 0.000 1.138 699 I CA 0.887 62.110 61.300 -0.128 0.000 1.461 699 I CB -0.284 37.716 38.000 0.000 0.000 1.128 699 I HN -0.251 nan 8.210 nan 0.000 0.438 700 E N 0.791 120.911 120.200 -0.133 0.000 2.415 700 E HA 0.203 4.556 4.350 0.005 0.000 0.197 700 E C 0.808 177.334 176.600 -0.124 0.000 1.007 700 E CA 0.534 56.852 56.400 -0.136 0.000 0.890 700 E CB 0.558 30.143 29.700 -0.191 0.000 0.891 700 E HN 0.389 nan 8.360 nan 0.000 0.496 701 G N 1.807 110.534 108.800 -0.121 0.000 2.758 701 G HA2 -0.247 3.716 3.960 0.005 0.000 0.686 701 G HA3 -0.247 3.716 3.960 0.005 0.000 0.686 701 G C -0.467 174.396 174.900 -0.061 0.000 1.389 701 G CA -0.072 44.973 45.100 -0.092 0.000 0.845 701 G HN 0.203 nan 8.290 nan 0.000 0.572 702 R N 0.473 120.955 120.500 -0.031 0.000 2.560 702 R HA 0.586 4.929 4.340 0.005 0.000 0.267 702 R C 0.945 177.250 176.300 0.007 0.000 1.150 702 R CA 0.866 56.959 56.100 -0.011 0.000 0.997 702 R CB 0.907 31.206 30.300 -0.001 0.000 1.250 702 R HN 2.830 nan 8.270 nan 0.000 0.433 703 G N 3.421 112.228 108.800 0.011 0.000 2.556 703 G HA2 -0.284 3.679 3.960 0.005 0.000 0.283 703 G HA3 -0.284 3.679 3.960 0.005 0.000 0.283 703 G C -1.146 173.753 174.900 -0.002 0.000 1.177 703 G CA 0.036 45.142 45.100 0.011 0.000 0.978 703 G HN 0.499 nan 8.290 nan 0.000 0.554 704 K N 1.292 121.692 120.400 -0.002 0.000 2.258 704 K HA 0.559 4.882 4.320 0.005 0.000 0.284 704 K C -0.162 176.428 176.600 -0.017 0.000 1.051 704 K CA -0.142 56.138 56.287 -0.012 0.000 0.923 704 K CB 1.348 33.840 32.500 -0.013 0.000 1.046 704 K HN 0.439 nan 8.250 nan 0.000 0.474 705 S N 1.662 117.342 115.700 -0.033 0.000 2.499 705 S HA 0.464 4.936 4.470 0.005 0.000 0.279 705 S C -0.130 174.443 174.600 -0.045 0.000 1.219 705 S CA -0.773 57.396 58.200 -0.051 0.000 1.062 705 S CB 0.924 64.078 63.200 -0.078 0.000 0.978 705 S HN 0.288 nan 8.310 nan 0.000 0.489 706 V N 3.439 123.327 119.914 -0.043 0.000 2.841 706 V HA 0.600 4.723 4.120 0.005 0.000 0.310 706 V C -0.455 175.618 176.094 -0.035 0.000 1.090 706 V CA -0.748 61.532 62.300 -0.034 0.000 0.930 706 V CB 2.042 33.850 31.823 -0.026 0.000 1.014 706 V HN 0.600 nan 8.190 nan 0.000 0.425 707 V N 3.356 123.254 119.914 -0.028 0.000 2.864 707 V HA 0.817 4.940 4.120 0.005 0.000 0.314 707 V C -0.877 175.207 176.094 -0.017 0.000 1.073 707 V CA -0.210 62.077 62.300 -0.021 0.000 0.956 707 V CB 1.990 33.805 31.823 -0.013 0.000 1.023 707 V HN 1.137 nan 8.190 nan 0.000 0.435 708 C N 5.322 124.610 119.300 -0.020 0.000 2.985 708 C HA 0.882 5.345 4.460 0.005 0.000 0.314 708 C C -1.044 173.912 174.990 -0.058 0.000 1.215 708 C CA -0.141 58.859 59.018 -0.031 0.000 1.414 708 C CB 1.294 29.011 27.740 -0.040 0.000 1.842 708 C HN 1.111 nan 8.230 nan 0.000 0.477 709 E N 3.330 123.490 120.200 -0.066 0.000 2.430 709 E HA 0.839 5.192 4.350 0.005 0.000 0.279 709 E C -1.282 175.245 176.600 -0.123 0.000 1.003 709 E CA -0.796 55.512 56.400 -0.152 0.000 0.801 709 E CB 1.921 31.588 29.700 -0.055 0.000 1.313 709 E HN 1.299 nan 8.360 nan 0.000 0.459 710 A N 0.672 123.368 122.820 -0.208 0.000 2.599 710 A HA 0.541 4.864 4.320 0.005 0.000 0.294 710 A C -1.690 175.840 177.584 -0.090 0.000 1.055 710 A CA -0.703 51.275 52.037 -0.097 0.000 0.683 710 A CB 1.788 20.743 19.000 -0.075 0.000 1.278 710 A HN 0.383 nan 8.150 nan 0.000 0.412 711 V N 2.785 122.705 119.914 0.009 0.000 2.409 711 V HA 0.435 4.558 4.120 0.005 0.000 0.291 711 V C -0.712 175.398 176.094 0.027 0.000 1.020 711 V CA -0.496 61.834 62.300 0.051 0.000 0.848 711 V CB 1.362 33.248 31.823 0.105 0.000 0.990 711 V HN 0.647 nan 8.190 nan 0.000 0.430 712 I N 6.606 127.189 120.570 0.021 0.000 2.307 712 I HA 0.394 4.567 4.170 0.005 0.000 0.289 712 I C -2.323 173.808 176.117 0.023 0.000 1.021 712 I CA -2.959 58.350 61.300 0.016 0.000 1.224 712 I CB 1.048 39.051 38.000 0.006 0.000 1.376 712 I HN 0.339 nan 8.210 nan 0.000 0.470 713 P HA 0.027 nan 4.420 nan 0.000 0.266 713 P C 0.791 178.102 177.300 0.019 0.000 1.193 713 P CA 0.133 63.245 63.100 0.021 0.000 0.770 713 P CB 0.854 32.565 31.700 0.018 0.000 0.836 714 A N 4.050 126.881 122.820 0.019 0.000 1.917 714 A HA -0.268 4.055 4.320 0.005 0.000 0.219 714 A C 2.103 179.695 177.584 0.013 0.000 1.182 714 A CA 2.011 54.058 52.037 0.017 0.000 0.633 714 A CB -1.119 17.890 19.000 0.016 0.000 0.819 714 A HN 0.606 nan 8.150 nan 0.000 0.448 715 K N -0.391 120.016 120.400 0.012 0.000 2.032 715 K HA -0.127 4.195 4.320 0.005 0.000 0.209 715 K C 1.749 178.355 176.600 0.010 0.000 1.048 715 K CA 1.842 58.135 56.287 0.010 0.000 0.927 715 K CB -0.309 32.196 32.500 0.009 0.000 0.712 715 K HN 0.230 nan 8.250 nan 0.000 0.441 716 V N 0.767 120.687 119.914 0.011 0.000 2.515 716 V HA -0.189 3.934 4.120 0.005 0.000 0.250 716 V C 2.239 178.339 176.094 0.010 0.000 1.058 716 V CA 1.327 63.634 62.300 0.010 0.000 1.064 716 V CB 0.040 31.869 31.823 0.011 0.000 0.675 716 V HN 0.189 nan 8.190 nan 0.000 0.461 717 V N -0.290 119.631 119.914 0.011 0.000 2.427 717 V HA -0.190 3.933 4.120 0.005 0.000 0.248 717 V C 2.531 178.630 176.094 0.010 0.000 1.051 717 V CA 1.814 64.120 62.300 0.011 0.000 1.048 717 V CB -0.708 31.123 31.823 0.013 0.000 0.666 717 V HN 0.457 nan 8.190 nan 0.000 0.456 718 R N -0.309 120.197 120.500 0.009 0.000 2.075 718 R HA -0.069 4.274 4.340 0.005 0.000 0.226 718 R C 2.308 178.612 176.300 0.007 0.000 1.114 718 R CA 1.375 57.480 56.100 0.008 0.000 0.972 718 R CB -0.105 30.199 30.300 0.008 0.000 0.869 718 R HN 0.596 nan 8.270 nan 0.000 0.437 719 E N -0.285 119.920 120.200 0.007 0.000 2.102 719 E HA -0.058 4.294 4.350 0.005 0.000 0.190 719 E C 1.947 178.551 176.600 0.006 0.000 0.971 719 E CA 0.868 57.271 56.400 0.006 0.000 0.821 719 E CB 0.359 30.063 29.700 0.006 0.000 0.777 719 E HN 0.069 nan 8.360 nan 0.000 0.460 720 V N 1.134 121.052 119.914 0.007 0.000 2.374 720 V HA -0.094 4.028 4.120 0.005 0.000 0.241 720 V C 2.089 178.188 176.094 0.007 0.000 1.034 720 V CA 1.009 63.313 62.300 0.007 0.000 1.037 720 V CB -0.163 31.665 31.823 0.009 0.000 0.682 720 V HN 0.193 nan 8.190 nan 0.000 0.463 721 L N -0.188 121.040 121.223 0.008 0.000 2.509 721 L HA 0.136 4.478 4.340 0.005 0.000 0.222 721 L C 0.842 177.716 176.870 0.006 0.000 1.123 721 L CA 0.180 55.024 54.840 0.008 0.000 0.856 721 L CB -0.161 41.903 42.059 0.009 0.000 0.985 721 L HN 0.285 nan 8.230 nan 0.000 0.456 722 K N 0.101 120.504 120.400 0.006 0.000 3.129 722 K HA -0.178 4.145 4.320 0.005 0.000 0.273 722 K C 0.204 176.807 176.600 0.004 0.000 1.123 722 K CA 1.036 57.325 56.287 0.004 0.000 0.800 722 K CB -2.427 30.075 32.500 0.003 0.000 1.238 722 K HN 0.453 nan 8.250 nan 0.000 0.492 723 T N -1.352 113.205 114.554 0.006 0.000 2.590 723 T HA 0.629 4.982 4.350 0.005 0.000 0.282 723 T C -0.931 173.774 174.700 0.009 0.000 0.989 723 T CA 0.390 62.494 62.100 0.007 0.000 1.091 723 T CB 1.695 70.567 68.868 0.007 0.000 1.460 723 T HN 0.269 nan 8.240 nan 0.000 0.499 724 T N -1.381 113.179 114.554 0.010 0.000 2.907 724 T HA 0.478 4.831 4.350 0.005 0.000 0.290 724 T C 0.991 175.700 174.700 0.015 0.000 1.066 724 T CA -0.328 61.779 62.100 0.012 0.000 1.012 724 T CB 1.008 69.883 68.868 0.011 0.000 1.184 724 T HN 0.434 nan 8.240 nan 0.000 0.522 725 T N 0.421 114.985 114.554 0.018 0.000 2.821 725 T HA -0.062 4.291 4.350 0.005 0.000 0.267 725 T C 1.725 176.439 174.700 0.023 0.000 1.046 725 T CA 1.480 63.593 62.100 0.023 0.000 1.139 725 T CB -0.332 68.552 68.868 0.027 0.000 0.871 725 T HN 0.716 nan 8.240 nan 0.000 0.454 726 E N 0.732 120.944 120.200 0.019 0.000 2.038 726 E HA -0.144 4.209 4.350 0.005 0.000 0.195 726 E C 2.519 179.129 176.600 0.017 0.000 1.000 726 E CA 1.157 57.568 56.400 0.018 0.000 0.803 726 E CB -0.191 29.517 29.700 0.014 0.000 0.750 726 E HN 0.466 nan 8.360 nan 0.000 0.448 727 A N 0.744 123.573 122.820 0.015 0.000 1.972 727 A HA -0.168 4.155 4.320 0.005 0.000 0.219 727 A C 2.103 179.696 177.584 0.016 0.000 1.169 727 A CA 1.144 53.189 52.037 0.013 0.000 0.635 727 A CB -0.276 18.731 19.000 0.010 0.000 0.810 727 A HN 0.173 nan 8.150 nan 0.000 0.446 728 M N -0.704 118.906 119.600 0.018 0.000 2.099 728 M HA -0.022 4.460 4.480 0.005 0.000 0.262 728 M C 2.146 178.461 176.300 0.025 0.000 1.067 728 M CA 1.358 56.670 55.300 0.020 0.000 1.124 728 M CB -0.894 31.718 32.600 0.020 0.000 1.353 728 M HN 0.413 nan 8.290 nan 0.000 0.410 729 I N -0.206 120.381 120.570 0.028 0.000 2.394 729 I HA -0.266 3.907 4.170 0.005 0.000 0.251 729 I C 2.429 178.564 176.117 0.029 0.000 1.136 729 I CA 1.122 62.442 61.300 0.033 0.000 1.425 729 I CB -0.364 37.657 38.000 0.036 0.000 1.079 729 I HN 0.397 nan 8.210 nan 0.000 0.425 730 E N 0.627 120.841 120.200 0.024 0.000 2.107 730 E HA -0.155 4.198 4.350 0.005 0.000 0.191 730 E C 2.271 178.884 176.600 0.021 0.000 0.982 730 E CA 1.058 57.470 56.400 0.020 0.000 0.809 730 E CB 0.281 29.990 29.700 0.016 0.000 0.756 730 E HN 0.278 nan 8.360 nan 0.000 0.459 731 V N 1.105 121.031 119.914 0.021 0.000 2.407 731 V HA -0.178 3.945 4.120 0.005 0.000 0.245 731 V C 2.134 178.245 176.094 0.028 0.000 1.041 731 V CA 1.803 64.115 62.300 0.020 0.000 1.040 731 V CB -0.656 31.177 31.823 0.017 0.000 0.671 731 V HN 0.305 nan 8.190 nan 0.000 0.455 732 N N 0.330 119.050 118.700 0.033 0.000 2.166 732 N HA -0.122 4.621 4.740 0.005 0.000 0.186 732 N C 1.664 177.204 175.510 0.049 0.000 1.019 732 N CA 1.469 54.544 53.050 0.043 0.000 0.856 732 N CB -0.184 38.329 38.487 0.043 0.000 0.993 732 N HN 0.461 nan 8.380 nan 0.000 0.426 733 I N 0.171 120.766 120.570 0.042 0.000 2.202 733 I HA -0.201 3.972 4.170 0.005 0.000 0.242 733 I C 1.408 177.551 176.117 0.043 0.000 1.091 733 I CA 0.925 62.250 61.300 0.042 0.000 1.368 733 I CB -0.201 37.819 38.000 0.033 0.000 1.058 733 I HN 0.263 nan 8.210 nan 0.000 0.410 734 N N 0.132 118.852 118.700 0.034 0.000 2.373 734 N HA -0.066 4.677 4.740 0.005 0.000 0.181 734 N C 1.550 177.077 175.510 0.027 0.000 1.082 734 N CA 0.521 53.588 53.050 0.029 0.000 0.885 734 N CB 0.433 38.932 38.487 0.020 0.000 0.977 734 N HN 0.416 nan 8.380 nan 0.000 0.462 735 K N 0.871 121.289 120.400 0.030 0.000 2.159 735 K HA 0.120 4.443 4.320 0.005 0.000 0.210 735 K C 1.160 177.781 176.600 0.036 0.000 1.026 735 K CA 0.332 56.633 56.287 0.023 0.000 0.959 735 K CB 0.202 32.714 32.500 0.019 0.000 0.890 735 K HN -0.156 nan 8.250 nan 0.000 0.459 736 N N 0.941 119.676 118.700 0.059 0.000 2.270 736 N HA -0.037 4.706 4.740 0.005 0.000 0.181 736 N C 1.766 177.391 175.510 0.193 0.000 1.016 736 N CA 0.887 53.992 53.050 0.092 0.000 0.870 736 N CB 0.062 38.608 38.487 0.097 0.000 0.979 736 N HN 0.210 nan 8.380 nan 0.000 0.431 737 L N -0.659 120.666 121.223 0.170 0.000 2.194 737 L HA 0.091 4.434 4.340 0.005 0.000 0.197 737 L C 2.079 179.062 176.870 0.188 0.000 1.106 737 L CA 0.394 55.366 54.840 0.219 0.000 0.785 737 L CB -0.643 41.474 42.059 0.098 0.000 0.960 737 L HN -0.132 nan 8.230 nan 0.000 0.465 738 V N 0.508 120.482 119.914 0.100 0.000 2.358 738 V HA -0.157 3.966 4.120 0.005 0.000 0.246 738 V C 2.580 178.704 176.094 0.050 0.000 1.047 738 V CA 1.999 64.341 62.300 0.069 0.000 1.035 738 V CB -1.308 30.540 31.823 0.042 0.000 0.658 738 V HN 0.596 nan 8.190 nan 0.000 0.452 739 G N -0.232 108.588 108.800 0.034 0.000 2.433 739 G HA2 -0.232 3.731 3.960 0.005 0.000 0.216 739 G HA3 -0.232 3.731 3.960 0.005 0.000 0.216 739 G C 1.823 176.703 174.900 -0.032 0.000 1.186 739 G CA 1.177 46.277 45.100 0.001 0.000 0.779 739 G HN 0.520 nan 8.290 nan 0.000 0.543 740 S N 1.167 116.833 115.700 -0.058 0.000 2.399 740 S HA 0.019 4.492 4.470 0.005 0.000 0.231 740 S C 2.714 177.209 174.600 -0.174 0.000 1.022 740 S CA 1.092 59.170 58.200 -0.203 0.000 0.983 740 S CB -0.295 62.644 63.200 -0.434 0.000 0.803 740 S HN 0.595 nan 8.310 nan 0.000 0.480 741 A N 1.826 124.650 122.820 0.006 0.000 1.902 741 A HA -0.049 4.274 4.320 0.005 0.000 0.217 741 A C 2.030 179.619 177.584 0.008 0.000 1.181 741 A CA 1.314 53.393 52.037 0.071 0.000 0.623 741 A CB -0.467 18.619 19.000 0.143 0.000 0.818 741 A HN 0.361 nan 8.150 nan 0.000 0.443 742 M N -0.449 119.149 119.600 -0.004 0.000 2.319 742 M HA 0.043 4.526 4.480 0.005 0.000 0.265 742 M C 2.149 178.430 176.300 -0.033 0.000 1.068 742 M CA 1.124 56.416 55.300 -0.013 0.000 1.118 742 M CB -1.430 31.164 32.600 -0.009 0.000 1.395 742 M HN 0.462 nan 8.290 nan 0.000 0.435 743 A N -0.586 122.199 122.820 -0.058 0.000 2.218 743 A HA 0.446 4.769 4.320 0.005 0.000 0.209 743 A C 1.466 178.999 177.584 -0.085 0.000 1.168 743 A CA 0.734 52.727 52.037 -0.074 0.000 0.804 743 A CB -0.635 18.309 19.000 -0.094 0.000 0.834 743 A HN 0.609 nan 8.150 nan 0.000 0.482 744 G N -0.261 108.489 108.800 -0.084 0.000 2.291 744 G HA2 -0.143 3.820 3.960 0.005 0.000 0.271 744 G HA3 -0.143 3.820 3.960 0.005 0.000 0.271 744 G C 0.097 174.918 174.900 -0.133 0.000 1.099 744 G CA 0.455 45.507 45.100 -0.080 0.000 0.919 744 G HN 0.964 nan 8.290 nan 0.000 0.496 745 S N -0.322 115.246 115.700 -0.219 0.000 2.525 745 S HA 0.732 5.205 4.470 0.005 0.000 0.278 745 S C 0.542 174.937 174.600 -0.342 0.000 1.234 745 S CA -0.858 57.131 58.200 -0.352 0.000 1.058 745 S CB 0.359 63.204 63.200 -0.591 0.000 0.983 745 S HN 0.398 nan 8.310 nan 0.000 0.495 746 I N 4.432 124.812 120.570 -0.316 0.000 2.354 746 I HA 0.377 4.550 4.170 0.005 0.000 0.286 746 I C 1.349 177.115 176.117 -0.585 0.000 1.007 746 I CA 0.096 61.182 61.300 -0.356 0.000 1.167 746 I CB 0.164 38.032 38.000 -0.220 0.000 1.320 746 I HN 1.018 nan 8.210 nan 0.000 0.458 747 G N 4.909 113.123 108.800 -0.977 0.000 2.176 747 G HA2 -0.217 3.746 3.960 0.005 0.000 0.253 747 G HA3 -0.217 3.746 3.960 0.005 0.000 0.253 747 G C 0.811 175.341 174.900 -0.617 0.000 0.979 747 G CA 0.042 44.352 45.100 -1.317 0.000 0.641 747 G HN 0.923 nan 8.290 nan 0.000 0.530 748 G N -0.232 108.204 108.800 -0.607 0.000 4.294 748 G HA2 0.481 4.443 3.960 0.005 0.000 0.301 748 G HA3 0.481 4.443 3.960 0.005 0.000 0.301 748 G C 0.098 174.723 174.900 -0.458 0.000 1.321 748 G CA -0.438 44.405 45.100 -0.429 0.000 1.190 748 G HN 0.400 nan 8.290 nan 0.000 0.600 749 Y N 1.552 121.762 120.300 -0.150 0.000 2.880 749 Y HA 0.251 4.803 4.550 0.003 0.000 0.386 749 Y C 0.652 176.544 175.900 -0.012 0.000 1.172 749 Y CA -0.920 57.142 58.100 -0.062 0.000 1.770 749 Y CB -0.377 38.066 38.460 -0.029 0.000 1.809 749 Y HN 0.539 nan 8.280 nan 0.000 0.472 750 N N -2.056 116.671 118.700 0.045 0.000 2.708 750 N HA 0.636 5.378 4.740 0.005 0.000 0.257 750 N C 0.119 175.643 175.510 0.025 0.000 1.373 750 N CA -0.555 52.521 53.050 0.044 0.000 0.843 750 N CB 0.936 39.440 38.487 0.027 0.000 1.503 750 N HN -0.036 nan 8.380 nan 0.000 0.504 751 A N 0.126 122.981 122.820 0.059 0.000 1.855 751 A HA 0.015 4.337 4.320 0.005 0.000 0.213 751 A C 0.834 178.515 177.584 0.162 0.000 1.195 751 A CA 1.867 53.967 52.037 0.104 0.000 0.610 751 A CB -1.004 18.094 19.000 0.163 0.000 0.837 751 A HN 1.040 nan 8.150 nan 0.000 0.444 752 H N -5.094 113.960 119.070 -0.027 0.000 3.407 752 H HA 0.638 5.197 4.556 0.004 0.000 0.222 752 H C 0.673 175.980 175.328 -0.036 0.000 1.357 752 H CA 0.236 56.264 56.048 -0.034 0.000 1.145 752 H CB -0.361 29.383 29.762 -0.030 0.000 2.622 752 H HN 0.230 nan 8.280 nan 0.000 0.556 753 A N 1.229 123.924 122.820 -0.208 0.000 1.948 753 A HA -0.147 4.176 4.320 0.005 0.000 0.220 753 A C 2.583 180.063 177.584 -0.173 0.000 1.177 753 A CA 2.136 54.047 52.037 -0.210 0.000 0.636 753 A CB -1.017 17.917 19.000 -0.111 0.000 0.815 753 A HN 0.799 nan 8.150 nan 0.000 0.449 754 A N 0.030 122.780 122.820 -0.116 0.000 1.940 754 A HA -0.230 4.093 4.320 0.005 0.000 0.219 754 A C 1.941 179.469 177.584 -0.093 0.000 1.176 754 A CA 1.886 53.858 52.037 -0.108 0.000 0.631 754 A CB -0.658 18.299 19.000 -0.073 0.000 0.814 754 A HN 0.560 nan 8.150 nan 0.000 0.446 755 N N 0.015 118.690 118.700 -0.042 0.000 2.036 755 N HA -0.162 4.581 4.740 0.005 0.000 0.195 755 N C 1.487 176.973 175.510 -0.039 0.000 1.037 755 N CA 1.847 54.904 53.050 0.011 0.000 0.855 755 N CB -0.470 38.128 38.487 0.184 0.000 1.033 755 N HN 0.456 nan 8.380 nan 0.000 0.423 756 I N 0.262 120.772 120.570 -0.101 0.000 2.286 756 I HA -0.150 4.023 4.170 0.005 0.000 0.245 756 I C 2.203 178.262 176.117 -0.097 0.000 1.104 756 I CA 0.507 61.753 61.300 -0.090 0.000 1.397 756 I CB -0.413 37.508 38.000 -0.132 0.000 1.072 756 I HN -0.104 nan 8.210 nan 0.000 0.417 757 V N 0.146 119.957 119.914 -0.171 0.000 2.332 757 V HA -0.316 3.807 4.120 0.005 0.000 0.248 757 V C 2.446 178.335 176.094 -0.342 0.000 1.055 757 V CA 2.494 64.608 62.300 -0.311 0.000 1.038 757 V CB -1.135 30.419 31.823 -0.448 0.000 0.651 757 V HN 0.468 nan 8.190 nan 0.000 0.450 758 T N 0.229 114.652 114.554 -0.218 0.000 2.777 758 T HA -0.106 4.247 4.350 0.005 0.000 0.266 758 T C 2.063 176.767 174.700 0.008 0.000 1.040 758 T CA 1.516 63.551 62.100 -0.109 0.000 1.141 758 T CB -0.393 68.433 68.868 -0.069 0.000 0.868 758 T HN 0.568 nan 8.240 nan 0.000 0.444 759 A N 1.159 123.982 122.820 0.005 0.000 1.902 759 A HA 0.010 4.333 4.320 0.005 0.000 0.217 759 A C 2.279 179.904 177.584 0.068 0.000 1.181 759 A CA 1.151 53.209 52.037 0.036 0.000 0.623 759 A CB -0.743 18.272 19.000 0.025 0.000 0.818 759 A HN 0.513 nan 8.150 nan 0.000 0.443 760 I N -2.001 118.620 120.570 0.084 0.000 2.315 760 I HA -0.233 3.940 4.170 0.005 0.000 0.248 760 I C 2.349 178.589 176.117 0.205 0.000 1.117 760 I CA 1.146 62.521 61.300 0.125 0.000 1.404 760 I CB -0.361 37.716 38.000 0.130 0.000 1.071 760 I HN 0.327 nan 8.210 nan 0.000 0.419 761 Y N 0.781 121.076 120.300 -0.010 0.000 2.200 761 Y HA -0.162 4.391 4.550 0.005 0.000 0.290 761 Y C 2.422 178.323 175.900 0.001 0.000 1.137 761 Y CA 1.089 59.186 58.100 -0.006 0.000 1.163 761 Y CB -0.544 37.913 38.460 -0.005 0.000 0.988 761 Y HN 0.081 nan 8.280 nan 0.000 0.518 762 I N -0.891 119.781 120.570 0.170 0.000 2.252 762 I HA -0.278 3.895 4.170 0.005 0.000 0.245 762 I C 2.478 178.632 176.117 0.062 0.000 1.102 762 I CA 1.152 62.509 61.300 0.094 0.000 1.385 762 I CB -0.555 37.491 38.000 0.076 0.000 1.064 762 I HN 0.117 nan 8.210 nan 0.000 0.414 763 A N -0.632 122.225 122.820 0.062 0.000 1.969 763 A HA -0.177 4.146 4.320 0.005 0.000 0.218 763 A C 2.064 179.663 177.584 0.024 0.000 1.169 763 A CA 1.333 53.394 52.037 0.041 0.000 0.635 763 A CB -0.737 18.288 19.000 0.042 0.000 0.810 763 A HN 0.564 nan 8.150 nan 0.000 0.445 764 C N -1.272 118.037 119.300 0.016 0.000 2.884 764 C HA 0.518 4.981 4.460 0.005 0.000 0.287 764 C C 1.721 176.682 174.990 -0.047 0.000 1.310 764 C CA -0.035 58.971 59.018 -0.019 0.000 1.725 764 C CB -0.866 26.854 27.740 -0.034 0.000 2.060 764 C HN 1.053 nan 8.230 nan 0.000 0.618 765 G N 1.224 110.006 108.800 -0.030 0.000 2.137 765 G HA2 -0.174 3.788 3.960 0.005 0.000 0.237 765 G HA3 -0.174 3.788 3.960 0.005 0.000 0.237 765 G C -0.074 174.784 174.900 -0.070 0.000 1.002 765 G CA -0.064 45.016 45.100 -0.034 0.000 0.702 765 G HN 0.485 nan 8.290 nan 0.000 0.515 766 Q N 0.312 120.040 119.800 -0.120 0.000 2.317 766 Q HA 0.324 4.667 4.340 0.005 0.000 0.229 766 Q C 0.006 175.968 176.000 -0.064 0.000 0.984 766 Q CA -0.582 55.089 55.803 -0.219 0.000 0.911 766 Q CB 0.628 28.970 28.738 -0.660 0.000 1.217 766 Q HN 0.326 nan 8.270 nan 0.000 0.501 767 D N 0.573 120.946 120.400 -0.043 0.000 2.383 767 D HA 0.154 4.797 4.640 0.005 0.000 0.245 767 D C 0.465 176.864 176.300 0.166 0.000 1.263 767 D CA 0.017 54.048 54.000 0.052 0.000 0.936 767 D CB 0.717 41.542 40.800 0.042 0.000 1.053 767 D HN 0.544 nan 8.370 nan 0.000 0.507 768 A N 3.921 126.839 122.820 0.162 0.000 2.019 768 A HA -0.123 4.200 4.320 0.005 0.000 0.219 768 A C 2.150 179.808 177.584 0.123 0.000 1.164 768 A CA 1.610 53.761 52.037 0.189 0.000 0.644 768 A CB -0.252 18.818 19.000 0.117 0.000 0.805 768 A HN 0.622 nan 8.150 nan 0.000 0.449 769 A N -0.816 122.060 122.820 0.093 0.000 2.024 769 A HA -0.223 4.100 4.320 0.005 0.000 0.220 769 A C 1.948 179.573 177.584 0.069 0.000 1.164 769 A CA 1.617 53.693 52.037 0.064 0.000 0.643 769 A CB -0.460 18.572 19.000 0.054 0.000 0.806 769 A HN 0.644 nan 8.150 nan 0.000 0.451 770 Q N -0.747 119.123 119.800 0.115 0.000 2.466 770 Q HA -0.062 4.280 4.340 0.005 0.000 0.210 770 Q C 1.451 177.505 176.000 0.089 0.000 0.961 770 Q CA 0.429 56.306 55.803 0.125 0.000 0.953 770 Q CB -0.214 28.627 28.738 0.173 0.000 1.011 770 Q HN 0.787 nan 8.270 nan 0.000 0.516 771 N N -0.550 118.156 118.700 0.009 0.000 2.289 771 N HA -0.149 4.594 4.740 0.005 0.000 0.184 771 N C 1.310 176.776 175.510 -0.072 0.000 1.016 771 N CA 0.878 53.851 53.050 -0.128 0.000 0.872 771 N CB 0.063 38.463 38.487 -0.144 0.000 0.973 771 N HN 0.015 nan 8.380 nan 0.000 0.433 772 V N -0.210 119.690 119.914 -0.025 0.000 2.250 772 V HA -0.220 3.903 4.120 0.005 0.000 0.250 772 V C 2.237 178.322 176.094 -0.014 0.000 1.060 772 V CA 2.232 64.521 62.300 -0.019 0.000 1.030 772 V CB -1.166 30.656 31.823 -0.002 0.000 0.643 772 V HN 0.611 nan 8.190 nan 0.000 0.445 773 G N -1.962 106.844 108.800 0.010 0.000 2.595 773 G HA2 -0.086 3.877 3.960 0.005 0.000 0.213 773 G HA3 -0.086 3.877 3.960 0.005 0.000 0.213 773 G C 1.695 176.618 174.900 0.039 0.000 1.141 773 G CA 0.729 45.849 45.100 0.032 0.000 0.806 773 G HN 0.492 nan 8.290 nan 0.000 0.530 774 S N 1.223 116.933 115.700 0.015 0.000 2.447 774 S HA -0.046 4.427 4.470 0.005 0.000 0.233 774 S C 2.363 176.936 174.600 -0.045 0.000 1.006 774 S CA 1.090 59.292 58.200 0.004 0.000 0.957 774 S CB 0.002 63.193 63.200 -0.015 0.000 0.773 774 S HN 0.334 nan 8.310 nan 0.000 0.507 775 S N 1.745 117.405 115.700 -0.068 0.000 2.593 775 S HA 0.135 4.608 4.470 0.005 0.000 0.217 775 S C 0.347 174.946 174.600 -0.001 0.000 0.966 775 S CA -0.271 57.887 58.200 -0.070 0.000 0.914 775 S CB -0.216 62.926 63.200 -0.097 0.000 0.776 775 S HN 0.399 nan 8.310 nan 0.000 0.523 776 N N 2.113 120.849 118.700 0.060 0.000 2.301 776 N HA 0.089 4.832 4.740 0.005 0.000 0.267 776 N C -0.600 175.074 175.510 0.272 0.000 1.304 776 N CA 0.354 53.509 53.050 0.175 0.000 0.851 776 N CB 0.198 38.894 38.487 0.348 0.000 1.070 776 N HN 0.320 nan 8.380 nan 0.000 0.483 777 C N 3.902 123.371 119.300 0.281 0.000 3.113 777 C HA 0.591 5.054 4.460 0.005 0.000 0.376 777 C C -0.894 174.289 174.990 0.321 0.000 1.077 777 C CA -1.022 58.159 59.018 0.272 0.000 1.253 777 C CB 0.410 28.212 27.740 0.104 0.000 1.637 777 C HN 0.752 nan 8.230 nan 0.000 0.535 778 I N 5.021 125.805 120.570 0.357 0.000 2.389 778 I HA 0.536 4.709 4.170 0.005 0.000 0.288 778 I C -0.166 176.044 176.117 0.155 0.000 0.999 778 I CA 0.361 61.840 61.300 0.299 0.000 1.129 778 I CB 1.786 40.000 38.000 0.356 0.000 1.288 778 I HN 0.766 nan 8.210 nan 0.000 0.444 779 T N 8.238 122.866 114.554 0.123 0.000 2.743 779 T HA 0.509 4.862 4.350 0.005 0.000 0.292 779 T C -0.231 174.508 174.700 0.064 0.000 0.972 779 T CA -0.373 61.767 62.100 0.067 0.000 0.967 779 T CB 0.626 69.525 68.868 0.051 0.000 0.926 779 T HN 0.347 nan 8.240 nan 0.000 0.459 780 L N 3.846 125.098 121.223 0.049 0.000 2.334 780 L HA 0.687 5.030 4.340 0.005 0.000 0.276 780 L C -0.221 176.686 176.870 0.061 0.000 1.014 780 L CA -0.845 54.036 54.840 0.069 0.000 0.815 780 L CB 1.791 43.911 42.059 0.103 0.000 1.268 780 L HN 0.446 nan 8.230 nan 0.000 0.428 781 M N 3.349 123.000 119.600 0.084 0.000 2.386 781 M HA 0.438 4.921 4.480 0.005 0.000 0.293 781 M C -1.103 175.270 176.300 0.122 0.000 1.120 781 M CA -0.455 54.899 55.300 0.090 0.000 0.909 781 M CB 2.990 35.620 32.600 0.050 0.000 1.661 781 M HN 0.643 nan 8.290 nan 0.000 0.452 782 E N 1.661 121.962 120.200 0.167 0.000 2.454 782 E HA 0.776 5.129 4.350 0.005 0.000 0.279 782 E C -1.554 175.114 176.600 0.112 0.000 1.029 782 E CA -1.181 55.291 56.400 0.119 0.000 0.831 782 E CB 1.611 31.367 29.700 0.094 0.000 1.405 782 E HN 0.643 nan 8.360 nan 0.000 0.463 783 A N 0.670 123.529 122.820 0.064 0.000 2.371 783 A HA 0.578 4.901 4.320 0.005 0.000 0.257 783 A C -0.140 177.471 177.584 0.045 0.000 1.089 783 A CA 0.068 52.136 52.037 0.051 0.000 0.794 783 A CB 0.980 19.998 19.000 0.030 0.000 1.029 783 A HN 0.456 nan 8.150 nan 0.000 0.488 784 S N -0.550 115.179 115.700 0.048 0.000 2.596 784 S HA 0.760 5.233 4.470 0.005 0.000 0.270 784 S C -0.247 174.372 174.600 0.031 0.000 1.155 784 S CA 0.704 58.927 58.200 0.038 0.000 0.827 784 S CB 1.217 64.469 63.200 0.086 0.000 1.130 784 S HN 2.794 nan 8.310 nan 0.000 0.467 785 G N 2.976 111.787 108.800 0.019 0.000 2.707 785 G HA2 -0.087 3.876 3.960 0.005 0.000 0.686 785 G HA3 -0.087 3.876 3.960 0.005 0.000 0.686 785 G C -2.329 172.576 174.900 0.009 0.000 1.315 785 G CA -0.247 44.863 45.100 0.017 0.000 0.832 785 G HN 0.599 nan 8.290 nan 0.000 0.573 786 P HA -0.088 nan 4.420 nan 0.000 0.216 786 P C 1.935 179.238 177.300 0.005 0.000 1.157 786 P CA 3.005 66.108 63.100 0.005 0.000 0.880 786 P CB -0.099 31.604 31.700 0.006 0.000 0.791 787 T N -6.071 108.488 114.554 0.007 0.000 3.145 787 T HA 0.250 4.603 4.350 0.005 0.000 0.255 787 T C 0.607 175.313 174.700 0.009 0.000 1.039 787 T CA -0.124 61.980 62.100 0.007 0.000 0.928 787 T CB -1.098 67.775 68.868 0.007 0.000 1.029 787 T HN -0.064 nan 8.240 nan 0.000 0.554 788 N N 1.208 119.914 118.700 0.010 0.000 2.741 788 N HA -0.159 4.584 4.740 0.005 0.000 0.250 788 N C 0.524 176.045 175.510 0.018 0.000 1.115 788 N CA 1.183 54.241 53.050 0.013 0.000 0.724 788 N CB -1.090 37.403 38.487 0.009 0.000 1.090 788 N HN 0.717 nan 8.380 nan 0.000 0.558 789 E N -0.949 119.262 120.200 0.019 0.000 2.476 789 E HA 0.033 4.386 4.350 0.005 0.000 0.199 789 E C -0.512 176.104 176.600 0.026 0.000 1.021 789 E CA 0.044 56.456 56.400 0.020 0.000 0.907 789 E CB 0.305 30.014 29.700 0.016 0.000 0.974 789 E HN 0.417 nan 8.360 nan 0.000 0.489 790 D N 1.002 121.421 120.400 0.032 0.000 2.312 790 D HA 0.198 4.841 4.640 0.005 0.000 0.248 790 D C -0.298 176.036 176.300 0.057 0.000 1.086 790 D CA -0.399 53.626 54.000 0.040 0.000 0.948 790 D CB 1.785 42.611 40.800 0.043 0.000 1.162 790 D HN -0.059 nan 8.370 nan 0.000 0.446 791 L N 2.409 123.667 121.223 0.059 0.000 2.301 791 L HA 0.234 4.577 4.340 0.005 0.000 0.278 791 L C -1.163 175.762 176.870 0.091 0.000 1.022 791 L CA -0.807 54.074 54.840 0.068 0.000 0.854 791 L CB 0.499 42.580 42.059 0.036 0.000 1.226 791 L HN 0.241 nan 8.230 nan 0.000 0.429 792 Y N 5.755 126.061 120.300 0.010 0.000 2.442 792 Y HA 0.450 5.002 4.550 0.004 0.000 0.330 792 Y C -0.543 175.364 175.900 0.012 0.000 1.129 792 Y CA 0.064 58.170 58.100 0.009 0.000 1.365 792 Y CB 0.706 39.170 38.460 0.007 0.000 1.233 792 Y HN 0.652 nan 8.280 nan 0.000 0.529 793 I N 6.060 126.254 120.570 -0.626 0.000 2.647 793 I HA 0.575 4.748 4.170 0.005 0.000 0.295 793 I C -1.395 174.329 176.117 -0.655 0.000 1.078 793 I CA -0.345 60.676 61.300 -0.466 0.000 1.048 793 I CB 1.627 39.504 38.000 -0.206 0.000 1.239 793 I HN 0.752 nan 8.210 nan 0.000 0.421 794 S N 5.857 121.337 115.700 -0.367 0.000 2.546 794 S HA 0.683 5.156 4.470 0.005 0.000 0.274 794 S C -1.322 173.232 174.600 -0.076 0.000 1.121 794 S CA -0.665 57.404 58.200 -0.219 0.000 0.887 794 S CB 1.464 64.598 63.200 -0.109 0.000 1.094 794 S HN 0.697 nan 8.310 nan 0.000 0.474 795 C N 2.126 121.397 119.300 -0.049 0.000 2.455 795 C HA 0.859 5.321 4.460 0.005 0.000 0.320 795 C C -0.119 174.872 174.990 0.002 0.000 1.226 795 C CA -0.332 58.681 59.018 -0.008 0.000 1.569 795 C CB 1.360 29.089 27.740 -0.019 0.000 2.200 795 C HN 0.967 nan 8.230 nan 0.000 0.491 796 T N 4.521 119.092 114.554 0.029 0.000 2.815 796 T HA 0.502 4.854 4.350 0.005 0.000 0.289 796 T C -0.475 174.241 174.700 0.026 0.000 1.000 796 T CA -0.194 61.906 62.100 0.000 0.000 0.958 796 T CB 0.683 69.531 68.868 -0.034 0.000 0.944 796 T HN 0.553 nan 8.240 nan 0.000 0.442 797 M N 5.133 124.736 119.600 0.004 0.000 2.018 797 M HA 0.292 4.775 4.480 0.005 0.000 0.311 797 M C -2.053 174.238 176.300 -0.015 0.000 0.928 797 M CA -2.110 53.212 55.300 0.037 0.000 0.911 797 M CB 2.266 34.885 32.600 0.032 0.000 1.447 797 M HN 0.218 nan 8.290 nan 0.000 0.407 798 P HA 0.045 nan 4.420 nan 0.000 0.255 798 P C 0.132 177.403 177.300 -0.049 0.000 1.248 798 P CA 0.474 63.499 63.100 -0.125 0.000 0.807 798 P CB 0.233 31.739 31.700 -0.324 0.000 1.150 799 S N -1.143 114.569 115.700 0.019 0.000 2.569 799 S HA 0.341 4.814 4.470 0.005 0.000 0.215 799 S C -0.219 174.415 174.600 0.058 0.000 1.096 799 S CA -0.600 57.623 58.200 0.037 0.000 1.183 799 S CB -1.223 62.016 63.200 0.064 0.000 1.324 799 S HN -0.114 nan 8.310 nan 0.000 0.421 800 I N 2.399 123.001 120.570 0.054 0.000 2.363 800 I HA 0.196 4.369 4.170 0.005 0.000 0.292 800 I C 0.031 176.207 176.117 0.099 0.000 1.075 800 I CA 0.048 61.405 61.300 0.095 0.000 1.333 800 I CB 0.524 38.573 38.000 0.081 0.000 1.415 800 I HN 0.400 nan 8.210 nan 0.000 0.502 801 E N 7.552 127.841 120.200 0.147 0.000 2.046 801 E HA 0.611 4.964 4.350 0.005 0.000 0.279 801 E C -0.662 175.963 176.600 0.041 0.000 0.989 801 E CA -0.119 56.337 56.400 0.094 0.000 0.798 801 E CB 1.581 31.343 29.700 0.103 0.000 1.086 801 E HN 0.469 nan 8.360 nan 0.000 0.399 802 I N 1.545 122.090 120.570 -0.041 0.000 3.093 802 I HA 0.725 4.898 4.170 0.005 0.000 0.308 802 I C -0.851 175.191 176.117 -0.125 0.000 1.303 802 I CA -0.531 60.678 61.300 -0.152 0.000 0.975 802 I CB 2.221 40.151 38.000 -0.116 0.000 1.286 802 I HN 0.584 nan 8.210 nan 0.000 0.459 803 G N 0.570 109.276 108.800 -0.156 0.000 2.601 803 G HA2 0.429 4.392 3.960 0.005 0.000 0.291 803 G HA3 0.429 4.392 3.960 0.005 0.000 0.291 803 G C -0.503 174.329 174.900 -0.113 0.000 1.456 803 G CA 0.275 45.305 45.100 -0.117 0.000 0.804 803 G HN 0.626 nan 8.290 nan 0.000 0.499 804 T N -2.726 111.775 114.554 -0.088 0.000 3.091 804 T HA 0.511 4.864 4.350 0.005 0.000 0.277 804 T C 0.031 174.700 174.700 -0.052 0.000 0.996 804 T CA 0.085 62.143 62.100 -0.069 0.000 0.897 804 T CB 0.263 69.096 68.868 -0.059 0.000 1.109 804 T HN 0.738 nan 8.240 nan 0.000 0.534 805 V N 0.570 120.453 119.914 -0.052 0.000 2.925 805 V HA 0.861 4.984 4.120 0.005 0.000 0.311 805 V C 0.679 176.757 176.094 -0.027 0.000 1.104 805 V CA -0.047 62.235 62.300 -0.030 0.000 0.954 805 V CB 1.053 32.865 31.823 -0.017 0.000 1.022 805 V HN 0.871 nan 8.190 nan 0.000 0.427 806 G N 1.747 110.539 108.800 -0.014 0.000 2.730 806 G HA2 0.439 4.402 3.960 0.005 0.000 0.686 806 G HA3 0.439 4.402 3.960 0.005 0.000 0.686 806 G C 0.500 175.391 174.900 -0.015 0.000 1.343 806 G CA -0.116 44.979 45.100 -0.008 0.000 0.826 806 G HN 2.476 nan 8.290 nan 0.000 0.582 807 G N -0.315 108.481 108.800 -0.006 0.000 2.574 807 G HA2 0.202 4.165 3.960 0.005 0.000 0.286 807 G HA3 0.202 4.165 3.960 0.005 0.000 0.286 807 G C 1.833 176.731 174.900 -0.003 0.000 1.212 807 G CA 1.786 46.884 45.100 -0.004 0.000 0.979 807 G HN 2.521 nan 8.290 nan 0.000 0.557 808 G N -0.459 108.338 108.800 -0.006 0.000 2.744 808 G HA2 0.270 4.233 3.960 0.005 0.000 0.211 808 G HA3 0.270 4.233 3.960 0.005 0.000 0.211 808 G C 1.709 176.602 174.900 -0.011 0.000 1.143 808 G CA 2.056 47.156 45.100 0.001 0.000 0.788 808 G HN 1.886 nan 8.290 nan 0.000 0.534 809 T N -1.999 112.540 114.554 -0.025 0.000 3.160 809 T HA 0.016 4.369 4.350 0.005 0.000 0.257 809 T C 1.778 176.464 174.700 -0.023 0.000 1.147 809 T CA 0.501 62.583 62.100 -0.030 0.000 1.064 809 T CB -0.141 68.701 68.868 -0.043 0.000 0.949 809 T HN 0.086 nan 8.240 nan 0.000 0.526 810 N N 1.068 119.758 118.700 -0.017 0.000 2.446 810 N HA 0.195 4.938 4.740 0.005 0.000 0.179 810 N C 0.392 175.885 175.510 -0.029 0.000 1.054 810 N CA 0.230 53.269 53.050 -0.019 0.000 0.905 810 N CB -0.136 38.344 38.487 -0.012 0.000 0.973 810 N HN 0.499 nan 8.380 nan 0.000 0.448 811 L N 0.961 122.169 121.223 -0.025 0.000 2.371 811 L HA 0.202 4.545 4.340 0.005 0.000 0.272 811 L C 1.716 178.556 176.870 -0.051 0.000 1.124 811 L CA -0.374 54.442 54.840 -0.040 0.000 0.816 811 L CB 1.184 43.244 42.059 0.003 0.000 1.129 811 L HN -0.075 nan 8.230 nan 0.000 0.448 812 L N 2.450 123.620 121.223 -0.089 0.000 2.056 812 L HA -0.084 4.258 4.340 0.005 0.000 0.207 812 L C -0.364 176.472 176.870 -0.057 0.000 1.078 812 L CA 1.219 56.011 54.840 -0.080 0.000 0.749 812 L CB -1.292 40.700 42.059 -0.112 0.000 0.901 812 L HN 0.590 nan 8.230 nan 0.000 0.433 813 P HA -0.181 nan 4.420 nan 0.000 0.215 813 P C 1.407 178.701 177.300 -0.011 0.000 1.153 813 P CA 1.178 64.263 63.100 -0.025 0.000 0.853 813 P CB 0.097 31.795 31.700 -0.004 0.000 0.788 814 Q N -0.659 119.137 119.800 -0.007 0.000 2.119 814 Q HA -0.126 4.217 4.340 0.005 0.000 0.201 814 Q C 2.296 178.288 176.000 -0.012 0.000 0.972 814 Q CA 1.372 57.172 55.803 -0.005 0.000 0.847 814 Q CB -0.704 28.032 28.738 -0.003 0.000 0.903 814 Q HN 0.372 nan 8.270 nan 0.000 0.433 815 Q N -0.621 119.168 119.800 -0.018 0.000 2.226 815 Q HA -0.103 4.240 4.340 0.005 0.000 0.204 815 Q C 1.931 177.924 176.000 -0.012 0.000 0.975 815 Q CA 1.050 56.843 55.803 -0.018 0.000 0.866 815 Q CB -0.138 28.586 28.738 -0.024 0.000 0.915 815 Q HN 0.429 nan 8.270 nan 0.000 0.440 816 A N 0.064 122.877 122.820 -0.012 0.000 1.902 816 A HA -0.188 4.134 4.320 0.005 0.000 0.217 816 A C 2.234 179.821 177.584 0.004 0.000 1.181 816 A CA 1.220 53.253 52.037 -0.006 0.000 0.623 816 A CB -0.798 18.197 19.000 -0.009 0.000 0.818 816 A HN 0.482 nan 8.150 nan 0.000 0.443 817 C N -0.872 118.432 119.300 0.006 0.000 2.435 817 C HA 0.046 4.509 4.460 0.005 0.000 0.279 817 C C 2.570 177.569 174.990 0.016 0.000 1.321 817 C CA 0.794 59.820 59.018 0.014 0.000 1.752 817 C CB -1.421 26.328 27.740 0.014 0.000 1.959 817 C HN 0.614 nan 8.230 nan 0.000 0.500 818 L N 0.103 121.328 121.223 0.005 0.000 2.201 818 L HA -0.161 4.182 4.340 0.005 0.000 0.212 818 L C 2.702 179.582 176.870 0.018 0.000 1.105 818 L CA 1.288 56.130 54.840 0.003 0.000 0.775 818 L CB -0.592 41.459 42.059 -0.012 0.000 0.913 818 L HN 0.451 nan 8.230 nan 0.000 0.440 819 Q N -0.762 119.047 119.800 0.016 0.000 2.187 819 Q HA -0.097 4.246 4.340 0.005 0.000 0.199 819 Q C 2.353 178.373 176.000 0.034 0.000 0.957 819 Q CA 0.938 56.753 55.803 0.020 0.000 0.857 819 Q CB 0.044 28.787 28.738 0.009 0.000 0.929 819 Q HN 0.517 nan 8.270 nan 0.000 0.453 820 M N 0.237 119.859 119.600 0.037 0.000 2.106 820 M HA -0.224 4.259 4.480 0.005 0.000 0.259 820 M C 1.840 178.195 176.300 0.092 0.000 1.068 820 M CA 1.551 56.882 55.300 0.051 0.000 1.100 820 M CB -0.187 32.443 32.600 0.051 0.000 1.351 820 M HN 0.237 nan 8.290 nan 0.000 0.404 821 L N -1.190 120.100 121.223 0.113 0.000 2.418 821 L HA 0.117 4.460 4.340 0.005 0.000 0.218 821 L C 1.306 178.307 176.870 0.218 0.000 1.125 821 L CA 0.367 55.332 54.840 0.208 0.000 0.835 821 L CB -0.453 41.673 42.059 0.111 0.000 0.953 821 L HN 0.620 nan 8.230 nan 0.000 0.454 822 G N 0.700 109.569 108.800 0.115 0.000 2.160 822 G HA2 -0.241 3.721 3.960 0.005 0.000 0.244 822 G HA3 -0.241 3.721 3.960 0.005 0.000 0.244 822 G C 0.530 175.475 174.900 0.076 0.000 1.022 822 G CA 0.317 45.471 45.100 0.088 0.000 0.741 822 G HN 0.339 nan 8.290 nan 0.000 0.508 823 V N -3.312 116.634 119.914 0.053 0.000 3.159 823 V HA 0.490 4.613 4.120 0.005 0.000 0.333 823 V C 0.674 176.768 176.094 0.001 0.000 1.424 823 V CA 0.289 62.603 62.300 0.023 0.000 1.125 823 V CB 0.883 32.709 31.823 0.004 0.000 1.075 823 V HN 0.415 nan 8.190 nan 0.000 0.482 824 Q N 2.101 121.903 119.800 0.005 0.000 2.332 824 Q HA 0.470 4.813 4.340 0.005 0.000 0.263 824 Q C 0.774 176.769 176.000 -0.008 0.000 0.979 824 Q CA 1.769 57.568 55.803 -0.006 0.000 0.885 824 Q CB 1.038 29.774 28.738 -0.003 0.000 1.218 824 Q HN 1.127 nan 8.270 nan 0.000 0.405 825 G N 2.537 111.328 108.800 -0.015 0.000 2.752 825 G HA2 -0.189 3.774 3.960 0.005 0.000 0.234 825 G HA3 -0.189 3.774 3.960 0.005 0.000 0.234 825 G C -0.466 174.426 174.900 -0.014 0.000 1.367 825 G CA -0.234 44.859 45.100 -0.011 0.000 0.879 825 G HN 1.038 nan 8.290 nan 0.000 0.563 826 A N -1.223 121.595 122.820 -0.003 0.000 2.386 826 A HA 0.498 4.821 4.320 0.005 0.000 0.248 826 A C 0.948 178.535 177.584 0.004 0.000 1.082 826 A CA 0.821 52.856 52.037 -0.003 0.000 0.789 826 A CB 0.598 19.618 19.000 0.034 0.000 1.025 826 A HN 2.311 nan 8.150 nan 0.000 0.490 827 C N 2.909 122.208 119.300 -0.002 0.000 2.246 827 C HA 0.437 4.900 4.460 0.005 0.000 0.329 827 C C 1.693 176.700 174.990 0.029 0.000 1.221 827 C CA -0.542 58.482 59.018 0.009 0.000 1.697 827 C CB -1.065 26.675 27.740 -0.000 0.000 2.312 827 C HN 1.003 nan 8.230 nan 0.000 0.509 828 K N 2.559 122.979 120.400 0.033 0.000 2.211 828 K HA -0.036 4.287 4.320 0.005 0.000 0.203 828 K C 0.795 177.423 176.600 0.047 0.000 1.050 828 K CA 1.796 58.110 56.287 0.045 0.000 0.945 828 K CB 0.055 32.576 32.500 0.034 0.000 0.732 828 K HN 0.599 nan 8.250 nan 0.000 0.451 829 D N -0.016 120.407 120.400 0.037 0.000 2.367 829 D HA 0.005 4.648 4.640 0.005 0.000 0.207 829 D C -0.281 176.043 176.300 0.039 0.000 1.034 829 D CA 0.427 54.448 54.000 0.035 0.000 0.861 829 D CB 0.267 41.083 40.800 0.026 0.000 0.943 829 D HN 0.191 nan 8.370 nan 0.000 0.515 830 N N 0.607 119.330 118.700 0.039 0.000 2.824 830 N HA 0.146 4.889 4.740 0.005 0.000 0.224 830 N C -2.976 172.548 175.510 0.023 0.000 1.418 830 N CA -1.309 51.762 53.050 0.035 0.000 0.743 830 N CB 1.094 39.595 38.487 0.023 0.000 1.395 830 N HN -0.306 nan 8.380 nan 0.000 0.548 831 P HA 0.176 nan 4.420 nan 0.000 0.258 831 P C 0.859 178.094 177.300 -0.108 0.000 1.172 831 P CA 1.135 64.225 63.100 -0.016 0.000 0.762 831 P CB 0.389 32.172 31.700 0.139 0.000 0.764 832 G N 3.055 111.762 108.800 -0.155 0.000 2.201 832 G HA2 -0.240 3.723 3.960 0.005 0.000 0.212 832 G HA3 -0.240 3.723 3.960 0.005 0.000 0.212 832 G C 1.044 175.896 174.900 -0.081 0.000 0.994 832 G CA 0.301 45.312 45.100 -0.148 0.000 0.644 832 G HN 0.510 nan 8.290 nan 0.000 0.508 833 E N 1.074 121.243 120.200 -0.051 0.000 2.158 833 E HA 0.048 4.401 4.350 0.005 0.000 0.191 833 E C 2.199 178.784 176.600 -0.025 0.000 0.982 833 E CA 1.578 57.962 56.400 -0.027 0.000 0.823 833 E CB -0.258 29.438 29.700 -0.006 0.000 0.766 833 E HN 0.432 nan 8.360 nan 0.000 0.468 834 N N 0.276 118.957 118.700 -0.032 0.000 2.106 834 N HA -0.088 4.655 4.740 0.005 0.000 0.188 834 N C 1.530 177.012 175.510 -0.048 0.000 1.029 834 N CA 1.634 54.667 53.050 -0.029 0.000 0.848 834 N CB -0.591 37.879 38.487 -0.029 0.000 1.007 834 N HN 0.280 nan 8.380 nan 0.000 0.423 835 A N 0.961 123.741 122.820 -0.067 0.000 1.933 835 A HA -0.074 4.249 4.320 0.005 0.000 0.218 835 A C 2.246 179.792 177.584 -0.064 0.000 1.175 835 A CA 1.112 53.104 52.037 -0.075 0.000 0.628 835 A CB -0.339 18.606 19.000 -0.092 0.000 0.814 835 A HN 0.206 nan 8.150 nan 0.000 0.444 836 R N -1.260 119.208 120.500 -0.055 0.000 2.075 836 R HA -0.141 4.202 4.340 0.005 0.000 0.232 836 R C 2.487 178.758 176.300 -0.049 0.000 1.126 836 R CA 1.538 57.611 56.100 -0.044 0.000 0.963 836 R CB -0.215 30.065 30.300 -0.034 0.000 0.858 836 R HN 0.606 nan 8.270 nan 0.000 0.435 837 Q N 0.889 120.661 119.800 -0.046 0.000 2.124 837 Q HA -0.150 4.193 4.340 0.005 0.000 0.202 837 Q C 1.827 177.751 176.000 -0.127 0.000 0.977 837 Q CA 1.373 57.140 55.803 -0.061 0.000 0.850 837 Q CB -0.240 28.490 28.738 -0.013 0.000 0.901 837 Q HN 0.221 nan 8.270 nan 0.000 0.429 838 L N -0.033 121.128 121.223 -0.103 0.000 2.093 838 L HA 0.068 4.410 4.340 0.005 0.000 0.208 838 L C 2.038 178.850 176.870 -0.097 0.000 1.085 838 L CA 2.053 56.823 54.840 -0.117 0.000 0.755 838 L CB -1.101 40.904 42.059 -0.089 0.000 0.904 838 L HN 0.243 nan 8.230 nan 0.000 0.435 839 A N -0.381 122.399 122.820 -0.068 0.000 1.902 839 A HA -0.220 4.102 4.320 0.005 0.000 0.217 839 A C 2.412 179.962 177.584 -0.057 0.000 1.181 839 A CA 1.735 53.751 52.037 -0.036 0.000 0.623 839 A CB -0.519 18.466 19.000 -0.025 0.000 0.818 839 A HN 0.475 nan 8.150 nan 0.000 0.443 840 R N -0.612 119.838 120.500 -0.083 0.000 2.091 840 R HA -0.090 4.253 4.340 0.005 0.000 0.238 840 R C 1.953 178.163 176.300 -0.151 0.000 1.136 840 R CA 1.707 57.749 56.100 -0.097 0.000 0.959 840 R CB -0.508 29.738 30.300 -0.090 0.000 0.856 840 R HN 0.586 nan 8.270 nan 0.000 0.437 841 I N -0.039 120.387 120.570 -0.239 0.000 2.286 841 I HA -0.251 3.922 4.170 0.005 0.000 0.248 841 I C 2.134 178.156 176.117 -0.160 0.000 1.115 841 I CA 1.025 62.135 61.300 -0.317 0.000 1.392 841 I CB -0.130 37.595 38.000 -0.457 0.000 1.065 841 I HN -0.013 nan 8.210 nan 0.000 0.418 842 V N -0.220 119.639 119.914 -0.091 0.000 2.358 842 V HA -0.333 3.790 4.120 0.005 0.000 0.246 842 V C 2.531 178.597 176.094 -0.048 0.000 1.047 842 V CA 1.849 64.129 62.300 -0.034 0.000 1.035 842 V CB -0.469 31.380 31.823 0.043 0.000 0.658 842 V HN 0.637 nan 8.190 nan 0.000 0.452 843 C N 0.800 120.070 119.300 -0.050 0.000 2.446 843 C HA -0.037 4.425 4.460 0.005 0.000 0.277 843 C C 2.934 177.892 174.990 -0.053 0.000 1.275 843 C CA 0.955 59.946 59.018 -0.045 0.000 1.727 843 C CB -1.465 26.253 27.740 -0.038 0.000 2.010 843 C HN 0.638 nan 8.230 nan 0.000 0.486 844 G N -0.636 108.126 108.800 -0.062 0.000 2.408 844 G HA2 -0.124 3.839 3.960 0.005 0.000 0.217 844 G HA3 -0.124 3.839 3.960 0.005 0.000 0.217 844 G C 1.763 176.636 174.900 -0.045 0.000 1.150 844 G CA 1.529 46.598 45.100 -0.051 0.000 0.776 844 G HN 0.540 nan 8.290 nan 0.000 0.542 845 T N 0.789 115.311 114.554 -0.053 0.000 2.904 845 T HA -0.048 4.305 4.350 0.005 0.000 0.267 845 T C 2.498 177.162 174.700 -0.059 0.000 1.059 845 T CA 0.907 62.982 62.100 -0.042 0.000 1.137 845 T CB -0.102 68.743 68.868 -0.039 0.000 0.879 845 T HN 0.048 nan 8.240 nan 0.000 0.467 846 V N 1.678 121.546 119.914 -0.076 0.000 2.343 846 V HA -0.152 3.971 4.120 0.005 0.000 0.247 846 V C 2.439 178.474 176.094 -0.098 0.000 1.051 846 V CA 1.666 63.899 62.300 -0.111 0.000 1.036 846 V CB -0.522 31.242 31.823 -0.098 0.000 0.654 846 V HN 0.482 nan 8.190 nan 0.000 0.451 847 M N -0.360 119.200 119.600 -0.067 0.000 2.213 847 M HA -0.135 4.347 4.480 0.005 0.000 0.263 847 M C 2.076 178.352 176.300 -0.041 0.000 1.062 847 M CA 1.936 57.203 55.300 -0.056 0.000 1.105 847 M CB -0.214 32.351 32.600 -0.058 0.000 1.385 847 M HN 0.367 nan 8.290 nan 0.000 0.417 848 A N -0.078 122.723 122.820 -0.032 0.000 1.898 848 A HA -0.021 4.302 4.320 0.005 0.000 0.216 848 A C 2.233 179.821 177.584 0.008 0.000 1.181 848 A CA 1.698 53.729 52.037 -0.009 0.000 0.620 848 A CB -1.504 17.496 19.000 0.000 0.000 0.819 848 A HN 0.598 nan 8.150 nan 0.000 0.442 849 G N -0.661 108.130 108.800 -0.014 0.000 2.422 849 G HA2 -0.130 3.833 3.960 0.005 0.000 0.218 849 G HA3 -0.130 3.833 3.960 0.005 0.000 0.218 849 G C 1.398 176.366 174.900 0.114 0.000 1.140 849 G CA 0.880 45.999 45.100 0.031 0.000 0.775 849 G HN 0.473 nan 8.290 nan 0.000 0.545 850 E N 0.385 120.582 120.200 -0.005 0.000 2.047 850 E HA -0.012 4.341 4.350 0.005 0.000 0.191 850 E C 2.607 179.243 176.600 0.061 0.000 0.987 850 E CA 0.171 56.596 56.400 0.042 0.000 0.799 850 E CB -0.467 29.228 29.700 -0.009 0.000 0.752 850 E HN 0.368 nan 8.360 nan 0.000 0.449 851 L N 0.759 121.999 121.223 0.028 0.000 1.997 851 L HA -0.272 4.071 4.340 0.005 0.000 0.216 851 L C 2.713 179.605 176.870 0.037 0.000 1.074 851 L CA 1.627 56.480 54.840 0.021 0.000 0.763 851 L CB -0.380 41.682 42.059 0.005 0.000 0.890 851 L HN 0.146 nan 8.230 nan 0.000 0.434 852 S N -0.642 115.091 115.700 0.054 0.000 2.345 852 S HA -0.180 4.293 4.470 0.005 0.000 0.220 852 S C 1.805 176.430 174.600 0.041 0.000 1.031 852 S CA 1.353 59.581 58.200 0.047 0.000 0.996 852 S CB -0.240 62.993 63.200 0.055 0.000 0.882 852 S HN 0.305 nan 8.310 nan 0.000 0.445 853 L N 1.797 123.064 121.223 0.074 0.000 2.046 853 L HA 0.035 4.378 4.340 0.005 0.000 0.208 853 L C 2.244 179.116 176.870 0.003 0.000 1.077 853 L CA 1.882 56.718 54.840 -0.007 0.000 0.747 853 L CB -0.706 41.285 42.059 -0.112 0.000 0.896 853 L HN 0.306 nan 8.230 nan 0.000 0.432 854 M N -0.736 118.888 119.600 0.040 0.000 2.159 854 M HA -0.140 4.343 4.480 0.005 0.000 0.263 854 M C 2.378 178.687 176.300 0.015 0.000 1.063 854 M CA 1.681 56.998 55.300 0.028 0.000 1.110 854 M CB -1.609 31.013 32.600 0.038 0.000 1.374 854 M HN 0.452 nan 8.290 nan 0.000 0.411 855 A N 0.241 123.070 122.820 0.015 0.000 1.877 855 A HA 0.019 4.342 4.320 0.005 0.000 0.216 855 A C 2.404 179.989 177.584 0.002 0.000 1.186 855 A CA 2.025 54.067 52.037 0.009 0.000 0.620 855 A CB -0.904 18.103 19.000 0.011 0.000 0.822 855 A HN 0.475 nan 8.150 nan 0.000 0.443 856 A N -0.683 122.134 122.820 -0.004 0.000 2.019 856 A HA 0.047 4.370 4.320 0.005 0.000 0.219 856 A C 2.116 179.690 177.584 -0.016 0.000 1.164 856 A CA 1.367 53.397 52.037 -0.013 0.000 0.644 856 A CB -0.464 18.522 19.000 -0.024 0.000 0.805 856 A HN 0.475 nan 8.150 nan 0.000 0.449 857 L N -1.326 119.888 121.223 -0.015 0.000 2.162 857 L HA -0.044 4.299 4.340 0.005 0.000 0.205 857 L C 3.005 179.871 176.870 -0.006 0.000 1.086 857 L CA 0.838 55.670 54.840 -0.014 0.000 0.778 857 L CB -0.386 41.665 42.059 -0.014 0.000 0.928 857 L HN 0.393 nan 8.230 nan 0.000 0.446 858 A N -0.051 122.769 122.820 -0.001 0.000 1.969 858 A HA -0.076 4.246 4.320 0.005 0.000 0.218 858 A C 2.451 180.035 177.584 0.001 0.000 1.169 858 A CA 1.534 53.572 52.037 0.003 0.000 0.635 858 A CB -0.475 18.529 19.000 0.007 0.000 0.810 858 A HN 0.383 nan 8.150 nan 0.000 0.445 859 A N -1.264 121.556 122.820 -0.001 0.000 1.854 859 A HA 0.445 4.767 4.320 0.005 0.000 0.214 859 A C 1.604 179.186 177.584 -0.004 0.000 1.192 859 A CA 1.791 53.827 52.037 -0.001 0.000 0.611 859 A CB -0.923 18.076 19.000 -0.002 0.000 0.832 859 A HN 2.114 nan 8.150 nan 0.000 0.442 860 G N 0.000 108.796 108.800 -0.006 0.000 5.446 860 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 860 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 860 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925