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 3cd7_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NAEXGAKFLS 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 0.000 177.292 177.300 -0.014 0.000 1.155 444 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 444 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 445 N N -1.217 117.461 118.700 -0.036 0.000 2.505 445 N HA -0.063 4.679 4.740 0.004 0.000 0.300 445 N C 0.913 176.341 175.510 -0.136 0.000 0.797 445 N CA 0.795 53.802 53.050 -0.072 0.000 1.111 445 N CB 0.113 38.576 38.487 -0.040 0.000 2.337 445 N HN 0.076 nan 8.380 nan 0.000 1.254 446 E N 1.652 121.789 120.200 -0.105 0.000 2.047 446 E HA -0.098 4.254 4.350 0.004 0.000 0.191 446 E C 1.174 177.722 176.600 -0.087 0.000 0.987 446 E CA 1.157 57.491 56.400 -0.109 0.000 0.799 446 E CB 0.020 29.681 29.700 -0.065 0.000 0.752 446 E HN 0.360 nan 8.360 nan 0.000 0.449 447 E N 0.029 120.192 120.200 -0.061 0.000 2.110 447 E HA -0.185 4.167 4.350 0.004 0.000 0.193 447 E C 2.105 178.675 176.600 -0.050 0.000 0.988 447 E CA 0.982 57.353 56.400 -0.048 0.000 0.804 447 E CB -0.064 29.617 29.700 -0.032 0.000 0.745 447 E HN 0.291 nan 8.360 nan 0.000 0.458 448 C N 0.316 119.583 119.300 -0.054 0.000 2.440 448 C HA -0.068 4.395 4.460 0.004 0.000 0.278 448 C C 2.511 177.467 174.990 -0.057 0.000 1.295 448 C CA 0.326 59.318 59.018 -0.043 0.000 1.738 448 C CB -0.766 26.951 27.740 -0.038 0.000 1.987 448 C HN 0.405 nan 8.230 nan 0.000 0.492 449 L N 0.269 121.435 121.223 -0.096 0.000 2.156 449 L HA -0.145 4.197 4.340 0.004 0.000 0.208 449 L C 2.835 179.664 176.870 -0.068 0.000 1.095 449 L CA 1.112 55.893 54.840 -0.097 0.000 0.770 449 L CB -0.574 41.390 42.059 -0.159 0.000 0.914 449 L HN 0.373 nan 8.230 nan 0.000 0.439 450 Q N -0.125 119.635 119.800 -0.066 0.000 2.119 450 Q HA -0.132 4.210 4.340 0.004 0.000 0.201 450 Q C 2.267 178.230 176.000 -0.062 0.000 0.972 450 Q CA 1.486 57.254 55.803 -0.058 0.000 0.847 450 Q CB -0.059 28.645 28.738 -0.057 0.000 0.903 450 Q HN 0.572 nan 8.270 nan 0.000 0.433 451 I N 0.118 120.652 120.570 -0.059 0.000 2.617 451 I HA -0.180 3.992 4.170 0.004 0.000 0.256 451 I C 2.253 178.348 176.117 -0.037 0.000 1.167 451 I CA 0.393 61.654 61.300 -0.066 0.000 1.469 451 I CB -0.084 37.891 38.000 -0.041 0.000 1.098 451 I HN 0.116 nan 8.210 nan 0.000 0.436 452 L N 0.372 121.580 121.223 -0.024 0.000 2.044 452 L HA -0.089 4.254 4.340 0.004 0.000 0.205 452 L C 2.399 179.258 176.870 -0.017 0.000 1.075 452 L CA 1.744 56.578 54.840 -0.011 0.000 0.747 452 L CB -0.665 41.384 42.059 -0.016 0.000 0.903 452 L HN 0.310 nan 8.230 nan 0.000 0.435 453 G N -0.862 107.921 108.800 -0.028 0.000 2.650 453 G HA2 -0.180 3.782 3.960 0.004 0.000 0.214 453 G HA3 -0.180 3.782 3.960 0.004 0.000 0.214 453 G C 0.689 175.570 174.900 -0.031 0.000 1.136 453 G CA -0.217 44.868 45.100 -0.026 0.000 0.789 453 G HN 0.240 nan 8.290 nan 0.000 0.536 454 N N 1.120 119.792 118.700 -0.046 0.000 2.475 454 N HA 0.265 5.007 4.740 0.004 0.000 0.267 454 N C 1.478 176.959 175.510 -0.049 0.000 1.169 454 N CA 0.354 53.367 53.050 -0.062 0.000 0.947 454 N CB 1.454 39.879 38.487 -0.105 0.000 1.061 454 N HN 0.012 nan 8.380 nan 0.000 0.466 455 A N 3.284 126.081 122.820 -0.038 0.000 2.076 455 A HA -0.133 4.189 4.320 0.004 0.000 0.220 455 A C 1.029 178.606 177.584 -0.011 0.000 1.160 455 A CA 1.180 53.206 52.037 -0.019 0.000 0.653 455 A CB -0.233 18.758 19.000 -0.015 0.000 0.801 455 A HN 0.823 nan 8.150 nan 0.000 0.455 459 A N 0.693 123.570 122.820 0.095 0.000 2.066 459 A HA 0.116 4.438 4.320 0.004 0.000 0.218 459 A C 2.020 179.643 177.584 0.065 0.000 1.157 459 A CA 2.211 54.287 52.037 0.066 0.000 0.670 459 A CB -0.633 18.384 19.000 0.028 0.000 0.804 459 A HN 0.637 nan 8.150 nan 0.000 0.453 460 K N -1.664 118.775 120.400 0.064 0.000 2.439 460 K HA 0.051 4.374 4.320 0.004 0.000 0.197 460 K C 0.788 177.312 176.600 -0.126 0.000 1.041 460 K CA 1.011 57.274 56.287 -0.041 0.000 0.970 460 K CB -0.357 32.083 32.500 -0.101 0.000 0.773 460 K HN 0.347 nan 8.250 nan 0.000 0.479 461 F N 1.599 121.542 119.950 -0.010 0.000 2.797 461 F HA 0.246 4.775 4.527 0.004 0.000 0.302 461 F C 0.672 176.465 175.800 -0.011 0.000 1.130 461 F CA -0.118 57.876 58.000 -0.010 0.000 1.387 461 F CB 0.218 39.211 39.000 -0.012 0.000 1.107 461 F HN -0.126 nan 8.300 nan 0.000 0.577 462 L N -0.566 120.729 121.223 0.120 0.000 2.352 462 L HA 0.405 4.747 4.340 0.004 0.000 0.269 462 L C 0.625 177.511 176.870 0.026 0.000 1.034 462 L CA -0.965 53.914 54.840 0.065 0.000 0.806 462 L CB 1.500 43.588 42.059 0.048 0.000 1.244 462 L HN -0.074 nan 8.230 nan 0.000 0.447 463 S N -1.237 114.474 115.700 0.019 0.000 2.669 463 S HA 0.175 4.647 4.470 0.004 0.000 0.270 463 S C 0.342 174.945 174.600 0.005 0.000 1.225 463 S CA -0.719 57.486 58.200 0.007 0.000 0.991 463 S CB 1.488 64.692 63.200 0.007 0.000 0.987 463 S HN 0.573 nan 8.310 nan 0.000 0.552 464 D N 1.360 121.761 120.400 0.002 0.000 2.123 464 D HA -0.059 4.583 4.640 0.004 0.000 0.196 464 D C 2.188 178.488 176.300 -0.001 0.000 0.992 464 D CA 1.996 55.996 54.000 -0.001 0.000 0.833 464 D CB -0.827 39.973 40.800 -0.001 0.000 0.954 464 D HN 0.695 nan 8.370 nan 0.000 0.455 465 A N 0.736 123.557 122.820 0.001 0.000 1.877 465 A HA -0.207 4.116 4.320 0.004 0.000 0.216 465 A C 2.089 179.676 177.584 0.005 0.000 1.186 465 A CA 1.599 53.637 52.037 0.002 0.000 0.620 465 A CB -0.598 18.403 19.000 0.002 0.000 0.822 465 A HN 0.200 nan 8.150 nan 0.000 0.443 466 E N -0.394 119.810 120.200 0.007 0.000 2.085 466 E HA -0.163 4.189 4.350 0.004 0.000 0.194 466 E C 1.866 178.471 176.600 0.009 0.000 0.994 466 E CA 1.245 57.651 56.400 0.009 0.000 0.801 466 E CB -0.268 29.438 29.700 0.010 0.000 0.743 466 E HN 0.697 nan 8.360 nan 0.000 0.453 467 I N 0.639 121.213 120.570 0.008 0.000 2.252 467 I HA -0.262 3.910 4.170 0.004 0.000 0.245 467 I C 2.244 178.365 176.117 0.007 0.000 1.102 467 I CA 0.979 62.282 61.300 0.006 0.000 1.385 467 I CB -0.123 37.878 38.000 0.001 0.000 1.064 467 I HN 0.127 nan 8.210 nan 0.000 0.414 468 I N 0.137 120.709 120.570 0.004 0.000 2.252 468 I HA -0.305 3.867 4.170 0.004 0.000 0.245 468 I C 2.638 178.762 176.117 0.013 0.000 1.102 468 I CA 1.183 62.484 61.300 0.002 0.000 1.385 468 I CB -0.335 37.662 38.000 -0.005 0.000 1.064 468 I HN 0.285 nan 8.210 nan 0.000 0.414 469 Q N 0.528 120.339 119.800 0.018 0.000 2.133 469 Q HA -0.265 4.077 4.340 0.004 0.000 0.208 469 Q C 2.198 178.235 176.000 0.062 0.000 0.991 469 Q CA 1.839 57.661 55.803 0.032 0.000 0.867 469 Q CB -0.006 28.749 28.738 0.028 0.000 0.911 469 Q HN 0.324 nan 8.270 nan 0.000 0.417 470 L N -0.764 120.497 121.223 0.063 0.000 2.201 470 L HA -0.133 4.209 4.340 0.004 0.000 0.212 470 L C 2.101 179.028 176.870 0.095 0.000 1.105 470 L CA 1.031 55.937 54.840 0.109 0.000 0.775 470 L CB -0.517 41.576 42.059 0.056 0.000 0.913 470 L HN 0.117 nan 8.230 nan 0.000 0.440 471 V N -0.851 119.087 119.914 0.040 0.000 2.407 471 V HA -0.211 3.911 4.120 0.004 0.000 0.245 471 V C 2.057 178.154 176.094 0.005 0.000 1.041 471 V CA 1.623 63.932 62.300 0.014 0.000 1.040 471 V CB -0.648 31.174 31.823 -0.001 0.000 0.671 471 V HN 0.490 nan 8.190 nan 0.000 0.455 472 N N 0.289 118.995 118.700 0.009 0.000 2.058 472 N HA -0.010 4.733 4.740 0.004 0.000 0.191 472 N C 0.937 176.437 175.510 -0.015 0.000 1.037 472 N CA 0.863 53.913 53.050 -0.001 0.000 0.848 472 N CB -0.208 38.281 38.487 0.004 0.000 1.021 472 N HN 0.469 nan 8.380 nan 0.000 0.422 473 A N 1.038 123.854 122.820 -0.006 0.000 2.462 473 A HA 0.091 4.413 4.320 0.004 0.000 0.243 473 A C 0.233 177.732 177.584 -0.142 0.000 1.076 473 A CA 0.014 52.010 52.037 -0.070 0.000 0.773 473 A CB 0.386 19.386 19.000 0.000 0.000 1.010 473 A HN 0.124 nan 8.150 nan 0.000 0.493 474 K N 2.140 122.384 120.400 -0.259 0.000 3.100 474 K HA 0.077 4.400 4.320 0.004 0.000 0.256 474 K C 0.436 176.920 176.600 -0.193 0.000 1.146 474 K CA 0.033 56.215 56.287 -0.175 0.000 1.233 474 K CB -0.380 32.046 32.500 -0.124 0.000 1.226 474 K HN 0.740 nan 8.250 nan 0.000 0.442 475 H N -0.024 119.040 119.070 -0.010 0.000 2.403 475 H HA 0.093 4.651 4.556 0.004 0.000 0.298 475 H C 0.548 175.861 175.328 -0.026 0.000 1.059 475 H CA 0.532 56.571 56.048 -0.014 0.000 1.363 475 H CB 0.752 30.506 29.762 -0.014 0.000 1.410 475 H HN 0.145 nan 8.280 nan 0.000 0.528 476 I N 3.130 123.745 120.570 0.074 0.000 2.418 476 I HA 0.241 4.413 4.170 0.004 0.000 0.287 476 I C -2.595 173.492 176.117 -0.049 0.000 1.008 476 I CA -2.255 59.040 61.300 -0.008 0.000 1.104 476 I CB 2.268 40.259 38.000 -0.015 0.000 1.264 476 I HN -0.133 nan 8.210 nan 0.000 0.438 477 P HA 0.205 nan 4.420 nan 0.000 0.280 477 P C 0.480 177.700 177.300 -0.135 0.000 1.244 477 P CA -0.238 62.812 63.100 -0.084 0.000 0.784 477 P CB 1.137 32.812 31.700 -0.042 0.000 0.913 478 A N 4.094 126.910 122.820 -0.007 0.000 1.954 478 A HA -0.281 4.041 4.320 0.004 0.000 0.222 478 A C 2.009 179.603 177.584 0.018 0.000 1.199 478 A CA 2.444 54.489 52.037 0.013 0.000 0.657 478 A CB -2.003 17.031 19.000 0.057 0.000 0.823 478 A HN 0.765 nan 8.150 nan 0.000 0.463 479 Y N -1.623 118.680 120.300 0.005 0.000 2.220 479 Y HA 0.086 4.639 4.550 0.004 0.000 0.291 479 Y C 1.970 177.877 175.900 0.012 0.000 1.129 479 Y CA 1.322 59.426 58.100 0.007 0.000 1.161 479 Y CB -0.473 37.991 38.460 0.007 0.000 0.997 479 Y HN 0.110 nan 8.280 nan 0.000 0.522 480 K N 0.876 120.808 120.400 -0.780 0.000 2.360 480 K HA -0.075 4.247 4.320 0.004 0.000 0.201 480 K C 1.786 178.272 176.600 -0.190 0.000 1.046 480 K CA 0.983 56.964 56.287 -0.510 0.000 0.945 480 K CB -0.312 31.832 32.500 -0.593 0.000 0.750 480 K HN 0.467 nan 8.250 nan 0.000 0.464 481 L N 0.487 121.630 121.223 -0.134 0.000 2.189 481 L HA -0.239 4.103 4.340 0.004 0.000 0.214 481 L C 2.239 179.097 176.870 -0.020 0.000 1.097 481 L CA 1.052 55.856 54.840 -0.060 0.000 0.764 481 L CB -0.294 41.741 42.059 -0.041 0.000 0.900 481 L HN 0.194 nan 8.230 nan 0.000 0.436 482 E N 0.090 120.291 120.200 0.002 0.000 2.031 482 E HA -0.207 4.145 4.350 0.004 0.000 0.193 482 E C 2.183 178.809 176.600 0.043 0.000 0.994 482 E CA 2.108 58.532 56.400 0.041 0.000 0.800 482 E CB -0.052 29.687 29.700 0.065 0.000 0.752 482 E HN 0.514 nan 8.360 nan 0.000 0.447 483 T N -1.698 112.871 114.554 0.026 0.000 2.985 483 T HA -0.035 4.317 4.350 0.004 0.000 0.266 483 T C 1.791 176.494 174.700 0.005 0.000 1.076 483 T CA 0.608 62.721 62.100 0.023 0.000 1.135 483 T CB -0.176 68.707 68.868 0.024 0.000 0.890 483 T HN 0.006 nan 8.240 nan 0.000 0.480 484 L N 0.773 121.990 121.223 -0.011 0.000 2.023 484 L HA 0.363 4.705 4.340 0.004 0.000 0.205 484 L C 1.209 178.076 176.870 -0.004 0.000 1.073 484 L CA 1.014 55.847 54.840 -0.012 0.000 0.745 484 L CB -0.526 41.516 42.059 -0.028 0.000 0.900 484 L HN 0.317 nan 8.230 nan 0.000 0.435 485 I N -0.041 120.526 120.570 -0.004 0.000 2.648 485 I HA -0.092 4.080 4.170 0.004 0.000 0.284 485 I C 1.473 177.584 176.117 -0.011 0.000 1.153 485 I CA 0.031 61.329 61.300 -0.003 0.000 1.426 485 I CB 0.919 38.919 38.000 -0.000 0.000 1.381 485 I HN 0.170 nan 8.210 nan 0.000 0.571 486 E N 3.346 123.533 120.200 -0.021 0.000 2.011 486 E HA -0.091 4.262 4.350 0.004 0.000 0.191 486 E C 0.911 177.457 176.600 -0.091 0.000 0.980 486 E CA 0.850 57.221 56.400 -0.047 0.000 0.814 486 E CB 0.006 29.684 29.700 -0.037 0.000 0.775 486 E HN 0.665 nan 8.360 nan 0.000 0.454 487 T N -1.060 113.457 114.554 -0.061 0.000 2.919 487 T HA 0.029 4.382 4.350 0.004 0.000 0.302 487 T C 0.733 175.428 174.700 -0.009 0.000 1.031 487 T CA 0.186 62.250 62.100 -0.060 0.000 1.127 487 T CB 0.464 69.329 68.868 -0.005 0.000 0.952 487 T HN 0.286 nan 8.240 nan 0.000 0.540 488 H N 1.566 120.661 119.070 0.041 0.000 2.357 488 H HA 0.002 4.561 4.556 0.004 0.000 0.301 488 H C 2.200 177.497 175.328 -0.051 0.000 1.082 488 H CA 1.644 57.702 56.048 0.017 0.000 1.342 488 H CB 0.295 30.113 29.762 0.095 0.000 1.389 488 H HN 0.826 nan 8.280 nan 0.000 0.511 489 E N 1.039 121.342 120.200 0.172 0.000 2.110 489 E HA -0.192 4.160 4.350 0.004 0.000 0.193 489 E C 2.306 178.971 176.600 0.108 0.000 0.988 489 E CA 0.588 57.075 56.400 0.144 0.000 0.804 489 E CB 0.120 29.975 29.700 0.258 0.000 0.745 489 E HN 0.302 nan 8.360 nan 0.000 0.458 490 R N -0.406 120.143 120.500 0.081 0.000 2.115 490 R HA -0.074 4.269 4.340 0.004 0.000 0.230 490 R C 2.299 178.606 176.300 0.012 0.000 1.111 490 R CA 1.120 57.252 56.100 0.052 0.000 0.976 490 R CB -0.322 29.997 30.300 0.033 0.000 0.870 490 R HN 0.249 nan 8.270 nan 0.000 0.445 491 G N -0.048 108.756 108.800 0.006 0.000 2.422 491 G HA2 -0.202 3.760 3.960 0.004 0.000 0.218 491 G HA3 -0.202 3.760 3.960 0.004 0.000 0.218 491 G C 1.356 176.217 174.900 -0.065 0.000 1.146 491 G CA 0.781 45.871 45.100 -0.017 0.000 0.769 491 G HN 0.195 nan 8.290 nan 0.000 0.547 492 V N 0.609 120.456 119.914 -0.112 0.000 2.307 492 V HA -0.157 3.965 4.120 0.004 0.000 0.245 492 V C 2.983 178.960 176.094 -0.195 0.000 1.045 492 V CA 2.086 64.282 62.300 -0.175 0.000 1.024 492 V CB -0.408 31.257 31.823 -0.264 0.000 0.651 492 V HN 0.463 nan 8.190 nan 0.000 0.449 493 S N -0.179 115.439 115.700 -0.137 0.000 2.365 493 S HA -0.218 4.255 4.470 0.004 0.000 0.225 493 S C 1.865 176.374 174.600 -0.152 0.000 1.039 493 S CA 2.036 60.124 58.200 -0.186 0.000 1.033 493 S CB -0.316 62.897 63.200 0.021 0.000 0.887 493 S HN 0.414 nan 8.310 nan 0.000 0.447 494 I N 1.181 121.699 120.570 -0.087 0.000 2.353 494 I HA 0.037 4.210 4.170 0.004 0.000 0.248 494 I C 2.513 178.585 176.117 -0.076 0.000 1.119 494 I CA 1.053 62.314 61.300 -0.066 0.000 1.417 494 I CB -0.479 37.498 38.000 -0.038 0.000 1.078 494 I HN 0.227 nan 8.210 nan 0.000 0.421 495 R N 0.411 120.859 120.500 -0.086 0.000 2.081 495 R HA -0.147 4.195 4.340 0.004 0.000 0.235 495 R C 2.447 178.690 176.300 -0.094 0.000 1.131 495 R CA 1.387 57.441 56.100 -0.076 0.000 0.960 495 R CB -0.081 30.176 30.300 -0.072 0.000 0.856 495 R HN 0.221 nan 8.270 nan 0.000 0.436 496 R N -0.023 120.389 120.500 -0.147 0.000 2.083 496 R HA -0.164 4.178 4.340 0.004 0.000 0.237 496 R C 2.502 178.727 176.300 -0.125 0.000 1.137 496 R CA 2.090 58.090 56.100 -0.167 0.000 0.951 496 R CB -0.273 29.849 30.300 -0.296 0.000 0.851 496 R HN 0.396 nan 8.270 nan 0.000 0.434 497 Q N 0.397 120.127 119.800 -0.118 0.000 2.084 497 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 497 Q C 2.266 178.232 176.000 -0.057 0.000 0.978 497 Q CA 1.289 57.043 55.803 -0.081 0.000 0.844 497 Q CB -0.120 28.578 28.738 -0.066 0.000 0.898 497 Q HN 0.352 nan 8.270 nan 0.000 0.426 498 L N 0.116 121.308 121.223 -0.052 0.000 2.046 498 L HA -0.211 4.131 4.340 0.004 0.000 0.208 498 L C 2.362 179.211 176.870 -0.035 0.000 1.077 498 L CA 0.593 55.411 54.840 -0.036 0.000 0.747 498 L CB -0.401 41.640 42.059 -0.031 0.000 0.896 498 L HN 0.276 nan 8.230 nan 0.000 0.432 499 L N -0.938 120.258 121.223 -0.044 0.000 2.093 499 L HA -0.153 4.189 4.340 0.004 0.000 0.208 499 L C 2.533 179.380 176.870 -0.038 0.000 1.085 499 L CA 1.680 56.497 54.840 -0.039 0.000 0.755 499 L CB -0.511 41.520 42.059 -0.047 0.000 0.904 499 L HN 0.054 nan 8.230 nan 0.000 0.435 500 S N -0.432 115.240 115.700 -0.047 0.000 2.382 500 S HA -0.192 4.280 4.470 0.004 0.000 0.228 500 S C 1.897 176.478 174.600 -0.031 0.000 1.027 500 S CA 1.471 59.645 58.200 -0.043 0.000 0.991 500 S CB -0.213 62.956 63.200 -0.052 0.000 0.823 500 S HN 0.461 nan 8.310 nan 0.000 0.469 501 K N 0.887 121.270 120.400 -0.028 0.000 2.283 501 K HA 0.029 4.352 4.320 0.004 0.000 0.202 501 K C 1.672 178.262 176.600 -0.017 0.000 1.048 501 K CA 0.815 57.089 56.287 -0.021 0.000 0.948 501 K CB 0.048 32.536 32.500 -0.019 0.000 0.742 501 K HN 0.241 nan 8.250 nan 0.000 0.458 502 K N 0.358 120.748 120.400 -0.018 0.000 2.426 502 K HA 0.104 4.426 4.320 0.004 0.000 0.193 502 K C -0.012 176.580 176.600 -0.013 0.000 1.028 502 K CA 0.174 56.453 56.287 -0.014 0.000 1.047 502 K CB 0.192 32.684 32.500 -0.013 0.000 0.821 502 K HN 0.051 nan 8.250 nan 0.000 0.513 503 L N 0.990 122.204 121.223 -0.015 0.000 2.334 503 L HA 0.130 4.472 4.340 0.004 0.000 0.277 503 L C 1.558 178.422 176.870 -0.011 0.000 1.075 503 L CA -0.494 54.338 54.840 -0.013 0.000 0.804 503 L CB 1.586 43.635 42.059 -0.016 0.000 1.174 503 L HN 0.038 nan 8.230 nan 0.000 0.438 504 S N -0.281 115.414 115.700 -0.008 0.000 2.447 504 S HA -0.041 4.431 4.470 0.004 0.000 0.233 504 S C 0.666 175.263 174.600 -0.006 0.000 1.006 504 S CA 0.648 58.844 58.200 -0.006 0.000 0.957 504 S CB -0.063 63.135 63.200 -0.004 0.000 0.773 504 S HN 0.603 nan 8.310 nan 0.000 0.507 505 E N 1.797 121.993 120.200 -0.007 0.000 2.207 505 E HA 0.372 4.724 4.350 0.004 0.000 0.250 505 E C -2.389 174.203 176.600 -0.014 0.000 0.890 505 E CA -2.573 53.823 56.400 -0.007 0.000 0.749 505 E CB 1.850 31.548 29.700 -0.002 0.000 1.193 505 E HN 0.105 nan 8.360 nan 0.000 0.423 506 P HA -0.062 nan 4.420 nan 0.000 0.229 506 P C 0.903 178.183 177.300 -0.033 0.000 1.160 506 P CA 0.646 63.731 63.100 -0.025 0.000 0.777 506 P CB 0.342 32.028 31.700 -0.023 0.000 0.814 507 S N -2.412 113.269 115.700 -0.031 0.000 2.671 507 S HA 0.124 4.597 4.470 0.004 0.000 0.220 507 S C 1.628 176.203 174.600 -0.043 0.000 0.951 507 S CA -0.028 58.145 58.200 -0.046 0.000 0.932 507 S CB -0.970 62.204 63.200 -0.044 0.000 0.777 507 S HN -0.072 nan 8.310 nan 0.000 0.508 508 S N 2.290 117.974 115.700 -0.026 0.000 2.370 508 S HA 0.074 4.546 4.470 0.004 0.000 0.226 508 S C 1.445 176.038 174.600 -0.013 0.000 1.033 508 S CA 1.185 59.379 58.200 -0.010 0.000 1.011 508 S CB -0.446 62.749 63.200 -0.008 0.000 0.852 508 S HN 0.594 nan 8.310 nan 0.000 0.457 509 L N 1.471 122.671 121.223 -0.038 0.000 2.599 509 L HA 0.084 4.426 4.340 0.004 0.000 0.230 509 L C 2.333 179.169 176.870 -0.056 0.000 1.141 509 L CA 0.137 54.952 54.840 -0.043 0.000 0.877 509 L CB -0.481 41.536 42.059 -0.070 0.000 1.009 509 L HN 0.360 nan 8.230 nan 0.000 0.447 510 Q N 0.721 120.457 119.800 -0.107 0.000 2.062 510 Q HA -0.253 4.090 4.340 0.004 0.000 0.209 510 Q C 1.417 177.275 176.000 -0.237 0.000 0.996 510 Q CA 2.216 57.879 55.803 -0.232 0.000 0.859 510 Q CB -0.134 28.347 28.738 -0.428 0.000 0.920 510 Q HN 0.581 nan 8.270 nan 0.000 0.415 511 Y N -0.592 119.708 120.300 -0.001 0.000 2.461 511 Y HA 0.142 4.694 4.550 0.004 0.000 0.277 511 Y C -0.084 175.793 175.900 -0.038 0.000 1.182 511 Y CA -0.903 57.189 58.100 -0.012 0.000 1.276 511 Y CB 0.677 39.130 38.460 -0.013 0.000 1.087 511 Y HN 0.157 nan 8.280 nan 0.000 0.519 512 L N 4.415 125.679 121.223 0.068 0.000 2.325 512 L HA 0.337 4.679 4.340 0.004 0.000 0.284 512 L C -2.426 174.423 176.870 -0.036 0.000 1.089 512 L CA -2.293 52.539 54.840 -0.014 0.000 0.836 512 L CB 0.073 42.119 42.059 -0.022 0.000 1.184 512 L HN -0.169 nan 8.230 nan 0.000 0.444 513 P HA 0.145 nan 4.420 nan 0.000 0.274 513 P C -0.982 176.176 177.300 -0.237 0.000 1.237 513 P CA 0.199 63.129 63.100 -0.282 0.000 0.793 513 P CB 0.666 32.008 31.700 -0.597 0.000 0.977 514 Y N -1.457 118.787 120.300 -0.094 0.000 2.449 514 Y HA 0.391 4.943 4.550 0.004 0.000 0.283 514 Y C 0.624 176.783 175.900 0.432 0.000 1.079 514 Y CA -0.628 57.597 58.100 0.208 0.000 1.099 514 Y CB -0.124 38.428 38.460 0.153 0.000 1.354 514 Y HN -0.016 nan 8.280 nan 0.000 0.569 515 R N 3.261 123.496 120.500 -0.442 0.000 2.590 515 R HA 0.072 4.414 4.340 0.004 0.000 0.274 515 R C -0.457 175.888 176.300 0.075 0.000 1.061 515 R CA 0.941 56.864 56.100 -0.296 0.000 1.081 515 R CB -0.024 30.009 30.300 -0.445 0.000 0.984 515 R HN 0.370 nan 8.270 nan 0.000 0.448 516 D N 0.269 120.731 120.400 0.102 0.000 2.870 516 D HA -0.263 4.380 4.640 0.004 0.000 0.228 516 D C -0.855 175.482 176.300 0.061 0.000 1.147 516 D CA 1.175 55.220 54.000 0.075 0.000 0.757 516 D CB -1.368 39.452 40.800 0.033 0.000 1.091 516 D HN 0.451 nan 8.370 nan 0.000 0.429 517 Y N 1.131 121.372 120.300 -0.098 0.000 2.387 517 Y HA 0.373 4.925 4.550 0.004 0.000 0.336 517 Y C 0.331 175.972 175.900 -0.432 0.000 1.067 517 Y CA -1.300 56.575 58.100 -0.376 0.000 1.114 517 Y CB 1.001 39.108 38.460 -0.589 0.000 1.208 517 Y HN -0.218 nan 8.280 nan 0.000 0.458 518 N N 5.060 123.111 118.700 -1.082 0.000 2.498 518 N HA -0.057 4.685 4.740 0.004 0.000 0.277 518 N C -0.244 174.860 175.510 -0.677 0.000 1.208 518 N CA 0.620 53.256 53.050 -0.690 0.000 1.029 518 N CB -0.431 37.733 38.487 -0.538 0.000 1.403 518 N HN 0.770 nan 8.380 nan 0.000 0.500 519 Y N 0.302 120.527 120.300 -0.126 0.000 2.583 519 Y HA -0.122 4.430 4.550 0.004 0.000 0.293 519 Y C 2.433 178.263 175.900 -0.116 0.000 1.157 519 Y CA 0.496 58.581 58.100 -0.026 0.000 1.315 519 Y CB 0.135 38.629 38.460 0.056 0.000 1.021 519 Y HN 0.538 nan 8.280 nan 0.000 0.536 520 S N 0.214 115.980 115.700 0.110 0.000 2.399 520 S HA -0.161 4.311 4.470 0.004 0.000 0.231 520 S C 1.481 176.102 174.600 0.035 0.000 1.022 520 S CA 1.089 59.374 58.200 0.141 0.000 0.983 520 S CB -0.660 62.624 63.200 0.139 0.000 0.803 520 S HN 0.551 nan 8.310 nan 0.000 0.480 521 L N 0.843 122.050 121.223 -0.027 0.000 2.591 521 L HA 0.274 4.616 4.340 0.004 0.000 0.228 521 L C 1.589 178.459 176.870 -0.000 0.000 1.133 521 L CA -0.122 54.703 54.840 -0.025 0.000 0.880 521 L CB 0.088 42.110 42.059 -0.062 0.000 1.033 521 L HN 0.240 nan 8.230 nan 0.000 0.450 522 V N -1.809 118.116 119.914 0.019 0.000 2.911 522 V HA 0.126 4.248 4.120 0.004 0.000 0.237 522 V C 1.046 177.160 176.094 0.034 0.000 1.156 522 V CA 0.079 62.423 62.300 0.073 0.000 1.180 522 V CB 0.148 32.093 31.823 0.202 0.000 0.932 522 V HN 0.179 nan 8.190 nan 0.000 0.483 523 M N 1.469 121.040 119.600 -0.049 0.000 2.284 523 M HA 0.338 4.820 4.480 0.004 0.000 0.351 523 M C 1.323 177.610 176.300 -0.022 0.000 1.443 523 M CA 0.774 56.011 55.300 -0.106 0.000 1.031 523 M CB -0.887 31.470 32.600 -0.405 0.000 1.893 523 M HN 0.470 nan 8.290 nan 0.000 0.456 524 G N 2.440 111.246 108.800 0.010 0.000 2.148 524 G HA2 -0.128 3.835 3.960 0.004 0.000 0.254 524 G HA3 -0.128 3.835 3.960 0.004 0.000 0.254 524 G C 0.526 175.442 174.900 0.028 0.000 0.981 524 G CA 0.581 45.698 45.100 0.028 0.000 0.670 524 G HN 1.137 nan 8.290 nan 0.000 0.528 525 A N -2.764 120.071 122.820 0.026 0.000 1.704 525 A HA 0.507 4.829 4.320 0.004 0.000 0.205 525 A C 1.740 179.342 177.584 0.030 0.000 1.837 525 A CA 1.691 53.744 52.037 0.026 0.000 1.364 525 A CB -0.184 18.830 19.000 0.024 0.000 1.377 525 A HN 0.896 nan 8.150 nan 0.000 0.390 526 C N -1.374 117.949 119.300 0.039 0.000 3.294 526 C HA 0.579 5.041 4.460 0.004 0.000 0.441 526 C C 0.578 175.601 174.990 0.054 0.000 1.364 526 C CA 0.028 59.075 59.018 0.047 0.000 2.059 526 C CB -0.202 27.573 27.740 0.058 0.000 2.925 526 C HN 0.672 nan 8.230 nan 0.000 0.633 527 C N 1.104 120.440 119.300 0.060 0.000 3.239 527 C HA 0.649 5.112 4.460 0.004 0.000 0.329 527 C C -1.821 173.200 174.990 0.051 0.000 1.252 527 C CA -0.248 58.807 59.018 0.061 0.000 1.323 527 C CB 1.148 28.940 27.740 0.086 0.000 1.663 527 C HN 0.535 nan 8.230 nan 0.000 0.487 528 E N 1.680 121.905 120.200 0.041 0.000 2.339 528 E HA 0.536 4.888 4.350 0.004 0.000 0.262 528 E C -0.319 176.298 176.600 0.028 0.000 0.934 528 E CA -0.504 55.915 56.400 0.032 0.000 0.802 528 E CB 0.553 30.271 29.700 0.030 0.000 1.275 528 E HN 0.592 nan 8.360 nan 0.000 0.427 529 N N -0.552 118.160 118.700 0.020 0.000 2.716 529 N HA -0.147 4.596 4.740 0.004 0.000 0.250 529 N C -0.964 174.548 175.510 0.002 0.000 1.033 529 N CA 0.446 53.502 53.050 0.010 0.000 0.727 529 N CB -1.463 37.032 38.487 0.013 0.000 0.950 529 N HN 0.194 nan 8.380 nan 0.000 0.541 530 V N 1.313 121.226 119.914 -0.001 0.000 2.572 530 V HA 0.105 4.227 4.120 0.004 0.000 0.291 530 V C 1.865 177.943 176.094 -0.027 0.000 1.039 530 V CA 0.097 62.406 62.300 0.016 0.000 1.055 530 V CB 0.931 32.783 31.823 0.049 0.000 0.969 530 V HN 0.369 nan 8.190 nan 0.000 0.482 531 I N 1.423 121.994 120.570 0.002 0.000 4.147 531 I HA 0.771 4.943 4.170 0.004 0.000 0.329 531 I C 0.674 176.801 176.117 0.017 0.000 1.424 531 I CA 0.241 61.516 61.300 -0.041 0.000 1.127 531 I CB 0.443 38.411 38.000 -0.054 0.000 1.128 531 I HN 0.736 nan 8.210 nan 0.000 0.417 532 G N 1.535 110.425 108.800 0.149 0.000 2.332 532 G HA2 0.188 4.150 3.960 0.004 0.000 0.265 532 G HA3 0.188 4.150 3.960 0.004 0.000 0.265 532 G C -1.887 173.131 174.900 0.197 0.000 1.329 532 G CA -0.257 44.984 45.100 0.235 0.000 0.949 532 G HN 0.417 nan 8.290 nan 0.000 0.476 533 Y N -2.296 117.997 120.300 -0.011 0.000 2.562 533 Y HA 0.870 5.422 4.550 0.004 0.000 0.345 533 Y C -0.574 175.272 175.900 -0.090 0.000 1.045 533 Y CA -1.910 56.089 58.100 -0.169 0.000 1.028 533 Y CB 2.049 40.191 38.460 -0.529 0.000 1.297 533 Y HN 0.759 nan 8.280 nan 0.000 0.463 534 M N 5.156 124.805 119.600 0.082 0.000 2.072 534 M HA 0.555 5.038 4.480 0.004 0.000 0.331 534 M C -2.968 173.403 176.300 0.118 0.000 1.004 534 M CA -3.141 52.183 55.300 0.040 0.000 0.952 534 M CB 0.821 33.436 32.600 0.025 0.000 1.511 534 M HN 0.524 nan 8.290 nan 0.000 0.422 535 P HA 0.330 nan 4.420 nan 0.000 0.282 535 P C -1.201 176.140 177.300 0.069 0.000 1.274 535 P CA -0.203 62.980 63.100 0.139 0.000 0.770 535 P CB 0.365 32.164 31.700 0.165 0.000 0.867 536 I N 5.166 125.769 120.570 0.056 0.000 2.362 536 I HA 0.292 4.465 4.170 0.004 0.000 0.289 536 I C -2.123 174.014 176.117 0.033 0.000 0.994 536 I CA -3.003 58.319 61.300 0.037 0.000 1.158 536 I CB 0.795 38.814 38.000 0.033 0.000 1.315 536 I HN 0.144 nan 8.210 nan 0.000 0.451 537 P HA 0.108 nan 4.420 nan 0.000 0.265 537 P C -0.511 176.801 177.300 0.021 0.000 1.193 537 P CA 0.023 63.137 63.100 0.022 0.000 0.765 537 P CB 0.621 32.331 31.700 0.017 0.000 0.823 538 V N 3.211 123.137 119.914 0.020 0.000 2.448 538 V HA 0.727 4.850 4.120 0.004 0.000 0.295 538 V C 0.716 176.821 176.094 0.017 0.000 1.025 538 V CA -0.204 62.108 62.300 0.019 0.000 0.859 538 V CB 1.681 33.515 31.823 0.019 0.000 0.988 538 V HN 0.784 nan 8.190 nan 0.000 0.431 539 G N 2.203 111.014 108.800 0.017 0.000 2.630 539 G HA2 0.668 4.631 3.960 0.004 0.000 0.296 539 G HA3 0.668 4.631 3.960 0.004 0.000 0.296 539 G C -1.563 173.348 174.900 0.019 0.000 1.285 539 G CA -0.732 44.378 45.100 0.017 0.000 0.958 539 G HN 0.686 nan 8.290 nan 0.000 0.479 540 V N 0.012 119.938 119.914 0.020 0.000 2.487 540 V HA 0.775 4.898 4.120 0.004 0.000 0.298 540 V C -0.121 175.988 176.094 0.024 0.000 1.028 540 V CA -0.499 61.815 62.300 0.024 0.000 0.860 540 V CB 1.101 32.939 31.823 0.025 0.000 0.991 540 V HN 1.308 nan 8.190 nan 0.000 0.427 541 A N 4.926 127.763 122.820 0.028 0.000 2.288 541 A HA 1.014 5.336 4.320 0.004 0.000 0.320 541 A C 0.300 177.908 177.584 0.039 0.000 1.217 541 A CA 0.307 52.361 52.037 0.029 0.000 0.840 541 A CB 0.935 19.949 19.000 0.024 0.000 1.179 541 A HN 2.094 nan 8.150 nan 0.000 0.504 542 G N 1.871 110.693 108.800 0.037 0.000 2.320 542 G HA2 0.515 4.477 3.960 0.004 0.000 0.297 542 G HA3 0.515 4.477 3.960 0.004 0.000 0.297 542 G C -3.450 171.468 174.900 0.031 0.000 1.344 542 G CA -0.612 44.515 45.100 0.045 0.000 0.851 542 G HN 0.619 nan 8.290 nan 0.000 0.567 543 P HA 0.432 nan 4.420 nan 0.000 0.275 543 P C -0.651 176.683 177.300 0.056 0.000 1.227 543 P CA -0.356 62.766 63.100 0.037 0.000 0.781 543 P CB 1.662 33.369 31.700 0.012 0.000 0.906 544 L N 4.673 125.956 121.223 0.100 0.000 2.255 544 L HA 0.292 4.634 4.340 0.004 0.000 0.289 544 L C -0.669 176.290 176.870 0.147 0.000 1.046 544 L CA -0.436 54.477 54.840 0.123 0.000 0.816 544 L CB -0.067 42.087 42.059 0.157 0.000 1.197 544 L HN 0.341 nan 8.230 nan 0.000 0.427 545 C N 6.472 125.826 119.300 0.091 0.000 2.252 545 C HA 0.540 5.002 4.460 0.004 0.000 0.342 545 C C -0.048 175.003 174.990 0.101 0.000 1.110 545 C CA -0.630 58.431 59.018 0.073 0.000 1.581 545 C CB -1.041 26.721 27.740 0.036 0.000 2.087 545 C HN 0.698 nan 8.230 nan 0.000 0.500 546 L N 4.263 125.586 121.223 0.167 0.000 2.406 546 L HA 0.471 4.813 4.340 0.004 0.000 0.272 546 L C -0.148 176.830 176.870 0.180 0.000 0.980 546 L CA 0.529 55.478 54.840 0.181 0.000 0.831 546 L CB 0.880 43.082 42.059 0.239 0.000 1.253 546 L HN 0.662 nan 8.230 nan 0.000 0.406 547 D N 4.285 124.750 120.400 0.108 0.000 2.708 547 D HA -0.241 4.402 4.640 0.004 0.000 0.236 547 D C 0.319 176.658 176.300 0.064 0.000 1.146 547 D CA 1.276 55.328 54.000 0.086 0.000 0.662 547 D CB -0.433 40.428 40.800 0.102 0.000 1.059 547 D HN 0.965 nan 8.370 nan 0.000 0.428 548 E N -2.347 117.879 120.200 0.042 0.000 3.628 548 E HA -0.252 4.100 4.350 0.004 0.000 0.309 548 E C 0.151 176.736 176.600 -0.025 0.000 0.839 548 E CA 1.204 57.610 56.400 0.010 0.000 1.123 548 E CB -0.495 29.210 29.700 0.008 0.000 1.568 548 E HN 0.504 nan 8.360 nan 0.000 0.440 549 K N 0.222 120.598 120.400 -0.040 0.000 2.306 549 K HA 0.521 4.843 4.320 0.004 0.000 0.236 549 K C -0.399 176.053 176.600 -0.246 0.000 1.013 549 K CA -0.649 55.521 56.287 -0.194 0.000 0.857 549 K CB 1.569 33.874 32.500 -0.325 0.000 1.214 549 K HN -0.042 nan 8.250 nan 0.000 0.449 550 E N 1.136 121.097 120.200 -0.398 0.000 2.187 550 E HA 0.364 4.716 4.350 0.004 0.000 0.268 550 E C -1.323 174.981 176.600 -0.492 0.000 0.896 550 E CA -0.543 55.685 56.400 -0.286 0.000 0.766 550 E CB 1.409 31.022 29.700 -0.145 0.000 1.142 550 E HN 0.253 nan 8.360 nan 0.000 0.408 551 F N 1.393 121.343 119.950 0.001 0.000 2.520 551 F HA 0.247 4.777 4.527 0.004 0.000 0.322 551 F C 0.166 175.967 175.800 0.001 0.000 1.103 551 F CA -1.014 56.986 58.000 0.000 0.000 0.926 551 F CB 1.828 40.828 39.000 0.001 0.000 1.154 551 F HN 0.117 nan 8.300 nan 0.000 0.453 552 Q N 3.434 123.342 119.800 0.179 0.000 2.400 552 Q HA 0.363 4.706 4.340 0.004 0.000 0.255 552 Q C -0.785 175.279 176.000 0.107 0.000 1.008 552 Q CA -0.523 55.344 55.803 0.107 0.000 0.841 552 Q CB 2.037 30.811 28.738 0.061 0.000 1.220 552 Q HN 0.376 nan 8.270 nan 0.000 0.474 553 V N 5.727 125.692 119.914 0.085 0.000 2.406 553 V HA 0.266 4.388 4.120 0.004 0.000 0.272 553 V C -1.914 174.202 176.094 0.037 0.000 1.043 553 V CA -1.541 60.792 62.300 0.055 0.000 0.915 553 V CB 1.006 32.850 31.823 0.035 0.000 0.988 553 V HN 0.544 nan 8.190 nan 0.000 0.466 554 P HA 0.436 nan 4.420 nan 0.000 0.285 554 P C -0.967 176.347 177.300 0.023 0.000 1.259 554 P CA -0.471 62.645 63.100 0.026 0.000 0.794 554 P CB 1.094 32.808 31.700 0.024 0.000 0.940 555 M N 2.289 121.901 119.600 0.021 0.000 2.165 555 M HA 0.479 4.961 4.480 0.004 0.000 0.283 555 M C -0.697 175.614 176.300 0.019 0.000 0.978 555 M CA -0.580 54.731 55.300 0.019 0.000 0.948 555 M CB 2.559 35.165 32.600 0.011 0.000 1.599 555 M HN 0.295 nan 8.290 nan 0.000 0.450 556 A N 2.548 125.382 122.820 0.023 0.000 2.253 556 A HA 0.824 5.146 4.320 0.004 0.000 0.316 556 A C -0.289 177.306 177.584 0.019 0.000 1.327 556 A CA -0.362 51.689 52.037 0.024 0.000 0.917 556 A CB 0.830 19.848 19.000 0.030 0.000 1.162 556 A HN 0.747 nan 8.150 nan 0.000 0.535 557 T N 0.117 114.680 114.554 0.016 0.000 2.786 557 T HA 0.527 4.879 4.350 0.004 0.000 0.316 557 T C 0.238 174.945 174.700 0.012 0.000 1.503 557 T CA 0.369 62.477 62.100 0.013 0.000 1.019 557 T CB 1.288 70.161 68.868 0.009 0.000 1.415 557 T HN 1.043 nan 8.240 nan 0.000 0.496 558 T N -0.564 113.996 114.554 0.010 0.000 3.252 558 T HA 0.395 4.748 4.350 0.004 0.000 0.286 558 T C 0.145 174.849 174.700 0.007 0.000 1.013 558 T CA -0.359 61.746 62.100 0.008 0.000 0.914 558 T CB -0.087 68.784 68.868 0.006 0.000 1.131 558 T HN 0.592 nan 8.240 nan 0.000 0.529 559 E N 1.454 121.661 120.200 0.011 0.000 2.109 559 E HA 0.527 4.879 4.350 0.004 0.000 0.278 559 E C 0.575 177.184 176.600 0.015 0.000 0.954 559 E CA -0.831 55.577 56.400 0.013 0.000 0.779 559 E CB 0.518 30.230 29.700 0.020 0.000 1.093 559 E HN 0.455 nan 8.360 nan 0.000 0.401 560 G N 2.679 111.485 108.800 0.010 0.000 2.353 560 G HA2 0.058 4.020 3.960 0.004 0.000 0.239 560 G HA3 0.058 4.020 3.960 0.004 0.000 0.239 560 G C 0.549 175.457 174.900 0.014 0.000 1.295 560 G CA 0.070 45.176 45.100 0.010 0.000 0.884 560 G HN 0.949 nan 8.290 nan 0.000 0.537 561 C N 1.000 120.310 119.300 0.016 0.000 5.538 561 C HA -0.193 4.269 4.460 0.004 0.000 0.254 561 C C 2.325 177.335 174.990 0.033 0.000 1.712 561 C CA 0.561 59.590 59.018 0.019 0.000 1.530 561 C CB -1.982 25.765 27.740 0.013 0.000 2.410 561 C HN 0.865 nan 8.230 nan 0.000 0.564 562 L N 1.493 122.741 121.223 0.041 0.000 2.046 562 L HA -0.031 4.311 4.340 0.004 0.000 0.208 562 L C 2.220 179.119 176.870 0.048 0.000 1.077 562 L CA 2.646 57.523 54.840 0.063 0.000 0.747 562 L CB -0.540 41.550 42.059 0.053 0.000 0.896 562 L HN 0.343 nan 8.230 nan 0.000 0.432 563 V N 0.011 119.942 119.914 0.030 0.000 2.323 563 V HA -0.212 3.910 4.120 0.004 0.000 0.244 563 V C 2.806 178.915 176.094 0.026 0.000 1.041 563 V CA 1.482 63.796 62.300 0.024 0.000 1.025 563 V CB -1.310 30.524 31.823 0.019 0.000 0.656 563 V HN 0.594 nan 8.190 nan 0.000 0.451 564 A N -0.506 122.329 122.820 0.025 0.000 1.883 564 A HA -0.271 4.052 4.320 0.004 0.000 0.217 564 A C 2.574 180.174 177.584 0.027 0.000 1.186 564 A CA 2.445 54.495 52.037 0.022 0.000 0.624 564 A CB -0.915 18.095 19.000 0.017 0.000 0.822 564 A HN 0.480 nan 8.150 nan 0.000 0.444 565 S N -1.119 114.602 115.700 0.036 0.000 2.356 565 S HA -0.152 4.320 4.470 0.004 0.000 0.223 565 S C 2.061 176.694 174.600 0.054 0.000 1.032 565 S CA 2.233 60.460 58.200 0.045 0.000 1.005 565 S CB -0.641 62.595 63.200 0.060 0.000 0.867 565 S HN 0.625 nan 8.310 nan 0.000 0.449 566 T N 1.731 116.320 114.554 0.057 0.000 2.788 566 T HA -0.068 4.285 4.350 0.004 0.000 0.268 566 T C 1.727 176.445 174.700 0.031 0.000 1.044 566 T CA 1.515 63.640 62.100 0.043 0.000 1.139 566 T CB -0.618 68.262 68.868 0.021 0.000 0.867 566 T HN 0.495 nan 8.240 nan 0.000 0.454 567 N N 0.990 119.707 118.700 0.028 0.000 2.142 567 N HA -0.054 4.688 4.740 0.004 0.000 0.186 567 N C 1.915 177.439 175.510 0.023 0.000 1.023 567 N CA 1.022 54.087 53.050 0.025 0.000 0.852 567 N CB -0.142 38.358 38.487 0.022 0.000 0.998 567 N HN 0.277 nan 8.380 nan 0.000 0.424 568 R N -0.494 120.020 120.500 0.023 0.000 2.120 568 R HA -0.044 4.298 4.340 0.004 0.000 0.234 568 R C 2.033 178.345 176.300 0.020 0.000 1.123 568 R CA 1.479 57.591 56.100 0.019 0.000 0.975 568 R CB -0.586 29.724 30.300 0.017 0.000 0.866 568 R HN 0.319 nan 8.270 nan 0.000 0.446 569 G N 0.164 108.979 108.800 0.025 0.000 2.418 569 G HA2 -0.268 3.694 3.960 0.004 0.000 0.217 569 G HA3 -0.268 3.694 3.960 0.004 0.000 0.217 569 G C 1.522 176.434 174.900 0.020 0.000 1.158 569 G CA 0.914 46.029 45.100 0.024 0.000 0.771 569 G HN 0.419 nan 8.290 nan 0.000 0.545 570 C N -0.006 119.308 119.300 0.023 0.000 2.425 570 C HA 0.033 4.495 4.460 0.004 0.000 0.277 570 C C 2.842 177.845 174.990 0.022 0.000 1.280 570 C CA 0.961 59.994 59.018 0.026 0.000 1.744 570 C CB -0.683 27.076 27.740 0.032 0.000 1.989 570 C HN 0.493 nan 8.230 nan 0.000 0.491 571 R N 1.846 122.358 120.500 0.019 0.000 2.081 571 R HA -0.039 4.303 4.340 0.004 0.000 0.235 571 R C 2.125 178.433 176.300 0.013 0.000 1.131 571 R CA 2.106 58.215 56.100 0.015 0.000 0.960 571 R CB -0.834 29.474 30.300 0.014 0.000 0.856 571 R HN 0.435 nan 8.270 nan 0.000 0.436 572 A N 0.353 123.180 122.820 0.012 0.000 1.902 572 A HA -0.093 4.229 4.320 0.004 0.000 0.217 572 A C 2.325 179.915 177.584 0.009 0.000 1.181 572 A CA 1.661 53.704 52.037 0.010 0.000 0.623 572 A CB -0.602 18.403 19.000 0.008 0.000 0.818 572 A HN 0.367 nan 8.150 nan 0.000 0.443 573 I N -0.306 120.271 120.570 0.010 0.000 2.226 573 I HA -0.207 3.965 4.170 0.004 0.000 0.245 573 I C 2.674 178.799 176.117 0.015 0.000 1.100 573 I CA 1.183 62.489 61.300 0.010 0.000 1.374 573 I CB -0.495 37.512 38.000 0.012 0.000 1.057 573 I HN 0.401 nan 8.210 nan 0.000 0.413 574 G N 0.659 109.469 108.800 0.017 0.000 2.402 574 G HA2 -0.167 3.795 3.960 0.004 0.000 0.216 574 G HA3 -0.167 3.795 3.960 0.004 0.000 0.216 574 G C 1.671 176.578 174.900 0.012 0.000 1.162 574 G CA 0.383 45.492 45.100 0.016 0.000 0.777 574 G HN 0.277 nan 8.290 nan 0.000 0.539 575 L N 0.774 122.004 121.223 0.011 0.000 2.376 575 L HA 0.104 4.446 4.340 0.004 0.000 0.219 575 L C 2.751 179.628 176.870 0.011 0.000 1.133 575 L CA 0.571 55.417 54.840 0.010 0.000 0.816 575 L CB -0.077 41.988 42.059 0.009 0.000 0.933 575 L HN 0.328 nan 8.230 nan 0.000 0.449 576 G N -1.361 107.446 108.800 0.013 0.000 2.985 576 G HA2 0.268 4.230 3.960 0.004 0.000 0.209 576 G HA3 0.268 4.230 3.960 0.004 0.000 0.209 576 G C 1.175 176.086 174.900 0.018 0.000 1.165 576 G CA 0.491 45.600 45.100 0.015 0.000 0.776 576 G HN 0.460 nan 8.290 nan 0.000 0.541 577 G N -1.618 107.191 108.800 0.016 0.000 2.159 577 G HA2 0.342 4.305 3.960 0.004 0.000 0.227 577 G HA3 0.342 4.305 3.960 0.004 0.000 0.227 577 G C 0.800 175.712 174.900 0.021 0.000 0.986 577 G CA 0.418 45.528 45.100 0.018 0.000 0.651 577 G HN 2.079 nan 8.290 nan 0.000 0.523 578 G N -1.267 107.546 108.800 0.021 0.000 2.699 578 G HA2 0.497 4.460 3.960 0.004 0.000 0.686 578 G HA3 0.497 4.460 3.960 0.004 0.000 0.686 578 G C 0.091 175.006 174.900 0.026 0.000 1.301 578 G CA 0.764 45.880 45.100 0.026 0.000 0.816 578 G HN 2.197 nan 8.290 nan 0.000 0.595 579 A N 0.087 122.926 122.820 0.031 0.000 2.281 579 A HA 0.987 5.309 4.320 0.004 0.000 0.329 579 A C 0.447 178.052 177.584 0.035 0.000 1.122 579 A CA 0.464 52.515 52.037 0.023 0.000 0.850 579 A CB 1.517 20.526 19.000 0.014 0.000 1.207 579 A HN 2.027 nan 8.150 nan 0.000 0.495 580 S N 0.032 115.749 115.700 0.029 0.000 2.536 580 S HA 0.765 5.237 4.470 0.004 0.000 0.287 580 S C -0.485 174.130 174.600 0.025 0.000 1.101 580 S CA -0.370 57.851 58.200 0.035 0.000 0.950 580 S CB 1.655 64.879 63.200 0.040 0.000 1.056 580 S HN 1.418 nan 8.310 nan 0.000 0.481 581 S N 2.060 117.774 115.700 0.023 0.000 2.569 581 S HA 0.824 5.296 4.470 0.004 0.000 0.280 581 S C -1.505 173.101 174.600 0.010 0.000 1.111 581 S CA -1.098 57.108 58.200 0.010 0.000 0.887 581 S CB 1.608 64.807 63.200 -0.002 0.000 1.095 581 S HN 0.539 nan 8.310 nan 0.000 0.476 582 R N 1.124 121.625 120.500 0.002 0.000 2.574 582 R HA 0.462 4.804 4.340 0.004 0.000 0.288 582 R C -1.432 174.862 176.300 -0.010 0.000 1.004 582 R CA -0.699 55.401 56.100 -0.001 0.000 0.895 582 R CB 1.894 32.195 30.300 0.001 0.000 1.191 582 R HN 0.636 nan 8.270 nan 0.000 0.444 583 V N 5.361 125.269 119.914 -0.011 0.000 2.470 583 V HA 0.081 4.204 4.120 0.004 0.000 0.276 583 V C 1.656 177.740 176.094 -0.018 0.000 1.040 583 V CA 0.214 62.504 62.300 -0.016 0.000 1.008 583 V CB 0.616 32.431 31.823 -0.013 0.000 0.990 583 V HN 0.634 nan 8.190 nan 0.000 0.477 584 L N 4.120 125.326 121.223 -0.027 0.000 2.298 584 L HA 0.491 4.833 4.340 0.004 0.000 0.209 584 L C 0.945 177.794 176.870 -0.034 0.000 1.084 584 L CA 0.854 55.673 54.840 -0.034 0.000 0.816 584 L CB -0.065 41.964 42.059 -0.049 0.000 0.967 584 L HN 0.734 nan 8.230 nan 0.000 0.460 585 A N -1.028 121.771 122.820 -0.034 0.000 2.609 585 A HA 0.653 4.975 4.320 0.004 0.000 0.291 585 A C -1.886 175.687 177.584 -0.018 0.000 1.096 585 A CA -0.367 51.653 52.037 -0.029 0.000 0.684 585 A CB 1.933 20.907 19.000 -0.043 0.000 1.282 585 A HN -0.041 nan 8.150 nan 0.000 0.412 586 D N -0.628 119.767 120.400 -0.008 0.000 2.738 586 D HA 0.548 5.190 4.640 0.004 0.000 0.218 586 D C -0.634 175.675 176.300 0.016 0.000 1.345 586 D CA 0.983 54.984 54.000 0.002 0.000 0.943 586 D CB 1.548 42.351 40.800 0.004 0.000 1.514 586 D HN 1.562 nan 8.370 nan 0.000 0.585 587 G N 2.400 111.213 108.800 0.022 0.000 1.959 587 G HA2 0.344 4.307 3.960 0.004 0.000 0.289 587 G HA3 0.344 4.307 3.960 0.004 0.000 0.289 587 G C -0.775 174.154 174.900 0.049 0.000 1.705 587 G CA -0.913 44.213 45.100 0.043 0.000 0.913 587 G HN 0.350 nan 8.290 nan 0.000 0.686 588 M N 2.309 121.950 119.600 0.068 0.000 2.232 588 M HA 0.704 5.186 4.480 0.004 0.000 0.321 588 M C 0.878 177.244 176.300 0.109 0.000 1.101 588 M CA 0.051 55.398 55.300 0.079 0.000 1.181 588 M CB 0.748 33.398 32.600 0.082 0.000 1.432 588 M HN 0.994 nan 8.290 nan 0.000 0.457 589 T N 1.527 116.147 114.554 0.110 0.000 2.906 589 T HA 0.863 5.215 4.350 0.004 0.000 0.295 589 T C -1.080 173.722 174.700 0.170 0.000 1.075 589 T CA -1.048 61.138 62.100 0.143 0.000 1.005 589 T CB 1.714 70.640 68.868 0.097 0.000 1.136 589 T HN 0.784 nan 8.240 nan 0.000 0.498 590 R N 0.003 120.647 120.500 0.240 0.000 2.564 590 R HA 0.670 5.013 4.340 0.004 0.000 0.284 590 R C -0.492 176.015 176.300 0.344 0.000 1.031 590 R CA -0.364 55.882 56.100 0.244 0.000 0.904 590 R CB 1.691 32.114 30.300 0.206 0.000 1.199 590 R HN 1.133 nan 8.270 nan 0.000 0.443 591 G N 5.223 114.210 108.800 0.311 0.000 4.487 591 G HA2 0.332 4.294 3.960 0.004 0.000 0.339 591 G HA3 0.332 4.294 3.960 0.004 0.000 0.339 591 G C -2.495 172.625 174.900 0.368 0.000 1.482 591 G CA -1.244 44.096 45.100 0.400 0.000 1.069 591 G HN 0.476 nan 8.290 nan 0.000 0.515 592 P HA 0.136 nan 4.420 nan 0.000 0.270 592 P C -0.190 177.192 177.300 0.138 0.000 1.223 592 P CA -0.146 63.083 63.100 0.216 0.000 0.785 592 P CB 2.247 34.070 31.700 0.205 0.000 0.923 593 V N 3.388 123.308 119.914 0.011 0.000 2.384 593 V HA 0.372 4.494 4.120 0.004 0.000 0.287 593 V C -0.118 175.858 176.094 -0.196 0.000 1.020 593 V CA -0.748 61.389 62.300 -0.271 0.000 0.850 593 V CB 1.296 32.891 31.823 -0.380 0.000 0.987 593 V HN 0.433 nan 8.190 nan 0.000 0.436 594 V N 5.466 125.245 119.914 -0.225 0.000 2.850 594 V HA 0.766 4.888 4.120 0.004 0.000 0.315 594 V C -0.381 175.608 176.094 -0.175 0.000 1.064 594 V CA -0.914 61.302 62.300 -0.140 0.000 0.979 594 V CB 1.911 33.690 31.823 -0.073 0.000 1.039 594 V HN 0.899 nan 8.190 nan 0.000 0.452 595 R N 2.771 123.207 120.500 -0.108 0.000 2.599 595 R HA 0.755 5.098 4.340 0.004 0.000 0.295 595 R C -1.550 174.716 176.300 -0.057 0.000 0.963 595 R CA -0.675 55.370 56.100 -0.091 0.000 0.883 595 R CB 2.020 32.281 30.300 -0.066 0.000 1.171 595 R HN 0.662 nan 8.270 nan 0.000 0.450 596 L N 2.907 124.093 121.223 -0.062 0.000 2.313 596 L HA 0.440 4.782 4.340 0.004 0.000 0.268 596 L C -1.584 175.271 176.870 -0.025 0.000 1.010 596 L CA -2.015 52.801 54.840 -0.041 0.000 0.814 596 L CB 1.591 43.607 42.059 -0.072 0.000 1.304 596 L HN 0.341 nan 8.230 nan 0.000 0.441 597 P HA -0.115 nan 4.420 nan 0.000 0.216 597 P C -0.204 177.090 177.300 -0.009 0.000 1.157 597 P CA 1.425 64.523 63.100 -0.003 0.000 0.880 597 P CB 0.241 31.944 31.700 0.006 0.000 0.791 598 R N -3.047 117.445 120.500 -0.013 0.000 2.836 598 R HA 0.558 4.900 4.340 0.004 0.000 0.269 598 R C 0.838 177.124 176.300 -0.023 0.000 1.010 598 R CA -0.487 55.605 56.100 -0.013 0.000 0.930 598 R CB 0.590 30.887 30.300 -0.005 0.000 1.218 598 R HN -0.138 nan 8.270 nan 0.000 0.473 599 A N 0.295 123.103 122.820 -0.020 0.000 2.015 599 A HA -0.104 4.218 4.320 0.004 0.000 0.219 599 A C 1.771 179.340 177.584 -0.025 0.000 1.163 599 A CA 1.435 53.458 52.037 -0.025 0.000 0.646 599 A CB -0.573 18.418 19.000 -0.015 0.000 0.806 599 A HN 0.710 nan 8.150 nan 0.000 0.448 600 C N -0.154 119.138 119.300 -0.015 0.000 2.440 600 C HA -0.073 4.389 4.460 0.004 0.000 0.278 600 C C 2.217 177.198 174.990 -0.015 0.000 1.295 600 C CA 0.921 59.934 59.018 -0.008 0.000 1.738 600 C CB -0.976 26.766 27.740 0.003 0.000 1.987 600 C HN 0.601 nan 8.230 nan 0.000 0.492 601 D N 1.190 121.576 120.400 -0.024 0.000 2.149 601 D HA -0.087 4.555 4.640 0.004 0.000 0.201 601 D C 2.318 178.548 176.300 -0.116 0.000 0.972 601 D CA 1.800 55.773 54.000 -0.044 0.000 0.835 601 D CB -0.530 40.253 40.800 -0.029 0.000 0.966 601 D HN 0.623 nan 8.370 nan 0.000 0.476 602 S N 1.096 116.734 115.700 -0.103 0.000 2.383 602 S HA -0.060 4.412 4.470 0.004 0.000 0.227 602 S C 2.220 176.747 174.600 -0.121 0.000 1.026 602 S CA 1.121 59.242 58.200 -0.133 0.000 0.981 602 S CB -0.270 62.870 63.200 -0.101 0.000 0.818 602 S HN 0.216 nan 8.310 nan 0.000 0.472 603 A N 1.919 124.694 122.820 -0.075 0.000 1.933 603 A HA -0.093 4.229 4.320 0.004 0.000 0.218 603 A C 2.197 179.759 177.584 -0.037 0.000 1.175 603 A CA 1.613 53.621 52.037 -0.048 0.000 0.628 603 A CB -0.876 18.110 19.000 -0.024 0.000 0.814 603 A HN 0.764 nan 8.150 nan 0.000 0.444 604 E N -0.125 120.049 120.200 -0.043 0.000 2.077 604 E HA -0.138 4.214 4.350 0.004 0.000 0.193 604 E C 1.742 178.317 176.600 -0.041 0.000 0.989 604 E CA 1.563 57.967 56.400 0.007 0.000 0.800 604 E CB -0.169 29.559 29.700 0.048 0.000 0.746 604 E HN 0.285 nan 8.360 nan 0.000 0.452 605 V N 1.428 121.153 119.914 -0.315 0.000 2.427 605 V HA -0.223 3.899 4.120 0.004 0.000 0.248 605 V C 2.520 178.567 176.094 -0.077 0.000 1.051 605 V CA 2.032 64.043 62.300 -0.481 0.000 1.048 605 V CB -0.554 30.837 31.823 -0.720 0.000 0.666 605 V HN 0.287 nan 8.190 nan 0.000 0.456 606 K N 0.325 120.684 120.400 -0.069 0.000 2.057 606 K HA -0.172 4.150 4.320 0.004 0.000 0.207 606 K C 2.191 178.809 176.600 0.030 0.000 1.049 606 K CA 1.554 57.827 56.287 -0.024 0.000 0.931 606 K CB -0.283 32.185 32.500 -0.054 0.000 0.714 606 K HN 0.436 nan 8.250 nan 0.000 0.440 607 A N 0.205 123.058 122.820 0.054 0.000 1.930 607 A HA -0.181 4.142 4.320 0.004 0.000 0.217 607 A C 1.872 179.530 177.584 0.123 0.000 1.175 607 A CA 1.242 53.321 52.037 0.070 0.000 0.627 607 A CB -0.924 18.123 19.000 0.077 0.000 0.815 607 A HN 0.690 nan 8.150 nan 0.000 0.443 608 W N 0.546 121.864 121.300 0.029 0.000 2.381 608 W HA -0.107 4.555 4.660 0.004 0.000 0.301 608 W C 1.685 178.233 176.519 0.049 0.000 1.205 608 W CA 1.778 59.172 57.345 0.081 0.000 1.285 608 W CB -0.191 29.404 29.460 0.225 0.000 1.133 608 W HN 0.246 nan 8.180 nan 0.000 0.521 609 L N 0.209 121.599 121.223 0.280 0.000 2.201 609 L HA -0.151 4.191 4.340 0.004 0.000 0.212 609 L C 1.963 178.826 176.870 -0.012 0.000 1.105 609 L CA 1.374 56.304 54.840 0.149 0.000 0.775 609 L CB -0.625 41.535 42.059 0.168 0.000 0.913 609 L HN 0.011 nan 8.230 nan 0.000 0.440 610 E N -0.716 119.456 120.200 -0.047 0.000 2.442 610 E HA -0.030 4.323 4.350 0.004 0.000 0.195 610 E C 0.756 177.284 176.600 -0.121 0.000 1.030 610 E CA 0.254 56.596 56.400 -0.096 0.000 0.869 610 E CB 0.195 29.850 29.700 -0.075 0.000 0.857 610 E HN 0.453 nan 8.360 nan 0.000 0.505 611 T N -1.824 112.633 114.554 -0.162 0.000 2.918 611 T HA 0.062 4.415 4.350 0.004 0.000 0.302 611 T C 1.199 175.798 174.700 -0.168 0.000 1.045 611 T CA -0.222 61.769 62.100 -0.181 0.000 1.114 611 T CB 1.817 70.533 68.868 -0.252 0.000 0.965 611 T HN -0.169 nan 8.240 nan 0.000 0.540 612 S N 1.266 116.901 115.700 -0.109 0.000 2.374 612 S HA -0.184 4.288 4.470 0.004 0.000 0.227 612 S C 1.793 176.348 174.600 -0.076 0.000 1.037 612 S CA 1.873 60.042 58.200 -0.050 0.000 1.024 612 S CB -0.528 62.650 63.200 -0.038 0.000 0.861 612 S HN 0.849 nan 8.310 nan 0.000 0.456 613 E N 0.263 120.364 120.200 -0.165 0.000 2.046 613 E HA 0.086 4.438 4.350 0.004 0.000 0.190 613 E C 2.290 178.662 176.600 -0.380 0.000 0.982 613 E CA 1.060 57.339 56.400 -0.202 0.000 0.800 613 E CB -0.924 28.671 29.700 -0.175 0.000 0.756 613 E HN 0.537 nan 8.360 nan 0.000 0.449 614 G N 0.218 108.567 108.800 -0.751 0.000 2.418 614 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 614 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 614 G C 1.464 175.945 174.900 -0.699 0.000 1.158 614 G CA 0.656 44.844 45.100 -1.520 0.000 0.771 614 G HN 0.275 nan 8.290 nan 0.000 0.545 615 F N 2.543 122.223 119.950 -0.449 0.000 2.171 615 F HA 0.081 4.611 4.527 0.004 0.000 0.300 615 F C 2.709 178.444 175.800 -0.108 0.000 1.090 615 F CA 1.154 59.035 58.000 -0.198 0.000 1.293 615 F CB -0.297 38.610 39.000 -0.154 0.000 1.013 615 F HN 0.220 nan 8.300 nan 0.000 0.486 616 A N -0.266 122.420 122.820 -0.223 0.000 1.972 616 A HA -0.107 4.215 4.320 0.004 0.000 0.219 616 A C 2.302 179.777 177.584 -0.182 0.000 1.169 616 A CA 1.870 53.770 52.037 -0.229 0.000 0.635 616 A CB -1.321 17.628 19.000 -0.084 0.000 0.810 616 A HN 0.283 nan 8.150 nan 0.000 0.446 617 V N 0.366 120.205 119.914 -0.126 0.000 2.379 617 V HA -0.193 3.929 4.120 0.004 0.000 0.245 617 V C 2.385 178.507 176.094 0.046 0.000 1.044 617 V CA 1.541 63.846 62.300 0.008 0.000 1.036 617 V CB -0.576 31.305 31.823 0.095 0.000 0.664 617 V HN 0.498 nan 8.190 nan 0.000 0.453 618 I N 0.352 120.938 120.570 0.027 0.000 2.315 618 I HA -0.207 3.965 4.170 0.004 0.000 0.248 618 I C 2.392 178.523 176.117 0.024 0.000 1.117 618 I CA 1.653 63.021 61.300 0.112 0.000 1.404 618 I CB -1.178 36.936 38.000 0.189 0.000 1.071 618 I HN 0.378 nan 8.210 nan 0.000 0.419 619 K N 1.162 121.405 120.400 -0.261 0.000 2.057 619 K HA -0.241 4.082 4.320 0.004 0.000 0.207 619 K C 2.114 178.698 176.600 -0.027 0.000 1.049 619 K CA 1.714 57.837 56.287 -0.274 0.000 0.931 619 K CB -0.037 32.088 32.500 -0.625 0.000 0.714 619 K HN 0.317 nan 8.250 nan 0.000 0.440 620 E N -0.097 120.086 120.200 -0.027 0.000 2.077 620 E HA -0.190 4.162 4.350 0.004 0.000 0.193 620 E C 1.747 178.388 176.600 0.069 0.000 0.989 620 E CA 1.140 57.556 56.400 0.026 0.000 0.800 620 E CB -0.168 29.546 29.700 0.023 0.000 0.746 620 E HN 0.416 nan 8.360 nan 0.000 0.452 621 A N 0.332 123.211 122.820 0.098 0.000 1.898 621 A HA -0.138 4.184 4.320 0.004 0.000 0.216 621 A C 2.017 179.667 177.584 0.110 0.000 1.181 621 A CA 1.214 53.314 52.037 0.106 0.000 0.620 621 A CB -0.837 18.246 19.000 0.138 0.000 0.819 621 A HN 0.517 nan 8.150 nan 0.000 0.442 622 F N 0.976 120.939 119.950 0.023 0.000 2.084 622 F HA -0.133 4.396 4.527 0.004 0.000 0.296 622 F C 1.569 177.377 175.800 0.013 0.000 1.111 622 F CA 2.010 60.021 58.000 0.019 0.000 1.224 622 F CB -0.060 38.985 39.000 0.075 0.000 0.991 622 F HN 0.211 nan 8.300 nan 0.000 0.471 623 D N -0.420 120.139 120.400 0.264 0.000 2.310 623 D HA -0.115 4.528 4.640 0.004 0.000 0.212 623 D C 2.412 178.729 176.300 0.028 0.000 0.965 623 D CA 1.233 55.331 54.000 0.163 0.000 0.879 623 D CB -0.382 40.505 40.800 0.144 0.000 0.921 623 D HN 0.371 nan 8.370 nan 0.000 0.510 624 S N -0.571 115.131 115.700 0.002 0.000 2.481 624 S HA -0.116 4.356 4.470 0.004 0.000 0.231 624 S C 1.914 176.475 174.600 -0.065 0.000 0.996 624 S CA 1.270 59.455 58.200 -0.025 0.000 0.942 624 S CB -0.637 62.557 63.200 -0.010 0.000 0.768 624 S HN 0.301 nan 8.310 nan 0.000 0.520 625 T N -1.361 113.123 114.554 -0.116 0.000 3.085 625 T HA 0.259 4.612 4.350 0.004 0.000 0.263 625 T C 0.657 175.280 174.700 -0.127 0.000 1.127 625 T CA 0.477 62.491 62.100 -0.144 0.000 1.103 625 T CB -0.253 68.474 68.868 -0.235 0.000 0.921 625 T HN 0.465 nan 8.240 nan 0.000 0.510 626 S N -0.882 114.747 115.700 -0.118 0.000 2.565 626 S HA 0.383 4.855 4.470 0.004 0.000 0.274 626 S C 0.455 174.953 174.600 -0.169 0.000 1.144 626 S CA -0.953 57.174 58.200 -0.122 0.000 0.849 626 S CB 1.255 64.420 63.200 -0.058 0.000 1.103 626 S HN 0.193 nan 8.310 nan 0.000 0.455 627 R N 1.188 121.478 120.500 -0.351 0.000 2.119 627 R HA -0.116 4.226 4.340 0.004 0.000 0.246 627 R C 1.180 177.243 176.300 -0.395 0.000 1.146 627 R CA 2.549 58.352 56.100 -0.496 0.000 0.962 627 R CB -0.493 29.244 30.300 -0.939 0.000 0.863 627 R HN 0.715 nan 8.270 nan 0.000 0.442 628 F N 0.616 120.583 119.950 0.027 0.000 2.569 628 F HA 0.235 4.765 4.527 0.004 0.000 0.295 628 F C 1.316 177.167 175.800 0.086 0.000 1.115 628 F CA -0.407 57.621 58.000 0.048 0.000 1.450 628 F CB -0.096 38.928 39.000 0.040 0.000 1.107 628 F HN -0.059 nan 8.300 nan 0.000 0.563 629 A N 1.903 124.849 122.820 0.210 0.000 2.566 629 A HA 0.250 4.573 4.320 0.004 0.000 0.245 629 A C 0.564 178.319 177.584 0.285 0.000 1.056 629 A CA 0.250 52.447 52.037 0.267 0.000 0.757 629 A CB -0.160 18.895 19.000 0.093 0.000 0.979 629 A HN 0.497 nan 8.150 nan 0.000 0.508 630 R N 2.942 123.652 120.500 0.349 0.000 3.179 630 R HA 0.231 4.573 4.340 0.004 0.000 0.231 630 R C -1.556 174.840 176.300 0.161 0.000 1.796 630 R CA -0.593 55.639 56.100 0.219 0.000 1.233 630 R CB 0.248 30.648 30.300 0.166 0.000 1.545 630 R HN 0.694 nan 8.270 nan 0.000 0.552 631 L N 2.945 124.223 121.223 0.091 0.000 2.462 631 L HA 0.164 4.506 4.340 0.004 0.000 0.272 631 L C -0.051 176.882 176.870 0.105 0.000 1.166 631 L CA 0.973 55.743 54.840 -0.115 0.000 0.880 631 L CB 0.929 42.799 42.059 -0.315 0.000 1.142 631 L HN 0.564 nan 8.230 nan 0.000 0.473 632 Q N 3.210 123.062 119.800 0.086 0.000 2.166 632 Q HA 0.288 4.630 4.340 0.004 0.000 0.226 632 Q C -0.406 175.652 176.000 0.097 0.000 0.989 632 Q CA -0.958 54.912 55.803 0.110 0.000 0.966 632 Q CB 0.648 29.408 28.738 0.036 0.000 1.173 632 Q HN 0.437 nan 8.270 nan 0.000 0.509 633 K N 1.260 121.603 120.400 -0.094 0.000 2.511 633 K HA -0.102 4.220 4.320 0.004 0.000 0.277 633 K C -0.774 175.720 176.600 -0.177 0.000 1.025 633 K CA 0.221 56.318 56.287 -0.317 0.000 1.112 633 K CB 0.065 32.423 32.500 -0.236 0.000 0.859 633 K HN 0.425 nan 8.250 nan 0.000 0.485 634 L N 4.175 125.260 121.223 -0.229 0.000 2.380 634 L HA 0.079 4.421 4.340 0.004 0.000 0.273 634 L C 0.223 177.060 176.870 -0.055 0.000 1.138 634 L CA -0.228 54.540 54.840 -0.120 0.000 0.832 634 L CB 0.440 42.426 42.059 -0.122 0.000 1.124 634 L HN 0.630 nan 8.230 nan 0.000 0.454 635 H N 1.994 121.020 119.070 -0.073 0.000 2.476 635 H HA 0.478 5.036 4.556 0.004 0.000 0.328 635 H C -0.572 174.816 175.328 0.099 0.000 1.073 635 H CA -0.512 55.540 56.048 0.007 0.000 1.229 635 H CB 1.252 31.028 29.762 0.023 0.000 1.432 635 H HN 0.636 nan 8.280 nan 0.000 0.477 636 T N 1.540 115.869 114.554 -0.374 0.000 2.906 636 T HA 0.693 5.045 4.350 0.004 0.000 0.295 636 T C -0.708 173.821 174.700 -0.285 0.000 1.061 636 T CA -1.030 60.945 62.100 -0.209 0.000 1.000 636 T CB 1.723 70.502 68.868 -0.148 0.000 1.103 636 T HN 0.463 nan 8.240 nan 0.000 0.486 637 S N 0.789 116.347 115.700 -0.237 0.000 2.541 637 S HA 0.652 5.124 4.470 0.004 0.000 0.280 637 S C -0.844 173.704 174.600 -0.085 0.000 1.112 637 S CA -0.796 57.295 58.200 -0.181 0.000 0.925 637 S CB 0.940 63.999 63.200 -0.236 0.000 1.067 637 S HN 0.724 nan 8.310 nan 0.000 0.479 638 I N 2.186 122.731 120.570 -0.042 0.000 2.460 638 I HA 0.667 4.839 4.170 0.004 0.000 0.298 638 I C -0.068 176.071 176.117 0.036 0.000 0.989 638 I CA -0.642 60.655 61.300 -0.004 0.000 1.173 638 I CB 1.719 39.700 38.000 -0.031 0.000 1.338 638 I HN 0.709 nan 8.210 nan 0.000 0.456 639 A N 4.816 127.684 122.820 0.081 0.000 2.815 639 A HA 0.678 5.000 4.320 0.004 0.000 0.318 639 A C 0.309 177.921 177.584 0.046 0.000 1.186 639 A CA 0.130 52.213 52.037 0.077 0.000 0.754 639 A CB 0.381 19.464 19.000 0.138 0.000 1.151 639 A HN 1.090 nan 8.150 nan 0.000 0.452 640 G N 2.891 111.701 108.800 0.016 0.000 2.536 640 G HA2 -0.365 3.597 3.960 0.004 0.000 0.280 640 G HA3 -0.365 3.597 3.960 0.004 0.000 0.280 640 G C 1.094 175.984 174.900 -0.017 0.000 1.152 640 G CA 0.754 45.855 45.100 0.002 0.000 0.970 640 G HN 1.566 nan 8.290 nan 0.000 0.549 641 R N 1.350 121.836 120.500 -0.024 0.000 2.310 641 R HA 0.152 4.494 4.340 0.004 0.000 0.202 641 R C 0.229 176.481 176.300 -0.080 0.000 0.933 641 R CA 0.455 56.527 56.100 -0.046 0.000 1.054 641 R CB -0.267 30.012 30.300 -0.035 0.000 0.985 641 R HN 0.389 nan 8.270 nan 0.000 0.489 642 N N 1.714 120.364 118.700 -0.083 0.000 2.530 642 N HA 0.144 4.887 4.740 0.004 0.000 0.273 642 N C -1.072 174.304 175.510 -0.223 0.000 1.173 642 N CA -0.237 52.699 53.050 -0.192 0.000 0.967 642 N CB 1.399 39.793 38.487 -0.156 0.000 1.109 642 N HN 0.113 nan 8.380 nan 0.000 0.453 643 L N 3.014 124.013 121.223 -0.374 0.000 2.446 643 L HA 0.388 4.730 4.340 0.004 0.000 0.268 643 L C -1.824 174.795 176.870 -0.418 0.000 0.975 643 L CA -0.673 53.997 54.840 -0.283 0.000 0.848 643 L CB 0.529 42.476 42.059 -0.186 0.000 1.225 643 L HN 0.379 nan 8.230 nan 0.000 0.410 644 Y N 5.669 125.820 120.300 -0.247 0.000 2.327 644 Y HA 0.634 5.187 4.550 0.005 0.000 0.336 644 Y C 0.111 175.883 175.900 -0.214 0.000 1.035 644 Y CA -0.380 57.538 58.100 -0.302 0.000 1.165 644 Y CB 1.216 39.224 38.460 -0.753 0.000 1.181 644 Y HN 0.401 nan 8.280 nan 0.000 0.494 645 I N 4.149 124.786 120.570 0.112 0.000 2.447 645 I HA 0.399 4.571 4.170 0.004 0.000 0.287 645 I C -0.351 175.878 176.117 0.187 0.000 1.023 645 I CA -0.817 60.520 61.300 0.062 0.000 1.083 645 I CB 1.793 39.773 38.000 -0.034 0.000 1.245 645 I HN 0.471 nan 8.210 nan 0.000 0.434 646 R N 6.142 126.747 120.500 0.175 0.000 2.280 646 R HA 0.441 4.783 4.340 0.004 0.000 0.326 646 R C -1.319 175.005 176.300 0.039 0.000 1.080 646 R CA -0.574 55.661 56.100 0.226 0.000 1.002 646 R CB 0.477 30.930 30.300 0.255 0.000 1.136 646 R HN 0.356 nan 8.270 nan 0.000 0.509 647 F N 2.424 122.447 119.950 0.122 0.000 2.438 647 F HA 0.205 4.734 4.527 0.004 0.000 0.356 647 F C 0.709 176.509 175.800 0.000 0.000 1.099 647 F CA 0.169 58.178 58.000 0.015 0.000 1.185 647 F CB 1.187 40.211 39.000 0.041 0.000 1.115 647 F HN 0.347 nan 8.300 nan 0.000 0.526 648 Q N 2.438 122.284 119.800 0.077 0.000 2.375 648 Q HA 0.670 5.012 4.340 0.004 0.000 0.271 648 Q C -1.171 174.847 176.000 0.030 0.000 1.074 648 Q CA -0.596 55.248 55.803 0.067 0.000 0.808 648 Q CB 2.097 30.857 28.738 0.037 0.000 1.327 648 Q HN 0.710 nan 8.270 nan 0.000 0.441 649 S N 2.186 117.950 115.700 0.107 0.000 2.565 649 S HA 0.442 4.914 4.470 0.004 0.000 0.274 649 S C -1.246 173.446 174.600 0.154 0.000 1.144 649 S CA -0.815 57.473 58.200 0.146 0.000 0.849 649 S CB 1.105 64.474 63.200 0.282 0.000 1.103 649 S HN 0.688 nan 8.310 nan 0.000 0.455 650 R N 1.279 121.861 120.500 0.137 0.000 2.905 650 R HA 0.296 4.638 4.340 0.004 0.000 0.273 650 R C 0.389 176.772 176.300 0.138 0.000 1.033 650 R CA 0.667 56.833 56.100 0.110 0.000 1.182 650 R CB 0.137 30.499 30.300 0.103 0.000 1.097 650 R HN 0.888 nan 8.270 nan 0.000 0.504 651 S N -1.670 114.063 115.700 0.056 0.000 2.745 651 S HA 0.232 4.704 4.470 0.004 0.000 0.232 651 S C 0.645 175.073 174.600 -0.286 0.000 0.804 651 S CA -0.075 58.134 58.200 0.015 0.000 1.071 651 S CB 0.321 63.540 63.200 0.032 0.000 1.480 651 S HN 1.099 nan 8.310 nan 0.000 0.467 652 G N 3.000 111.526 108.800 -0.457 0.000 2.634 652 G HA2 -0.339 3.623 3.960 0.004 0.000 0.309 652 G HA3 -0.339 3.623 3.960 0.004 0.000 0.309 652 G C 0.202 174.859 174.900 -0.405 0.000 1.265 652 G CA 0.958 45.576 45.100 -0.803 0.000 0.998 652 G HN 0.499 nan 8.290 nan 0.000 0.551 653 D N 1.624 121.789 120.400 -0.392 0.000 2.360 653 D HA 0.411 5.054 4.640 0.004 0.000 0.210 653 D C 1.462 177.660 176.300 -0.169 0.000 1.047 653 D CA 0.777 54.650 54.000 -0.213 0.000 0.854 653 D CB 0.236 40.938 40.800 -0.163 0.000 0.936 653 D HN 0.744 nan 8.370 nan 0.000 0.514 654 A N 1.175 123.881 122.820 -0.190 0.000 2.332 654 A HA 0.160 4.482 4.320 0.004 0.000 0.258 654 A C 1.375 178.908 177.584 -0.085 0.000 1.087 654 A CA -0.322 51.645 52.037 -0.116 0.000 0.802 654 A CB 0.810 19.756 19.000 -0.090 0.000 1.042 654 A HN -0.005 nan 8.150 nan 0.000 0.489 655 M N 1.113 120.677 119.600 -0.061 0.000 2.159 655 M HA -0.042 4.441 4.480 0.004 0.000 0.263 655 M C 1.329 177.625 176.300 -0.006 0.000 1.063 655 M CA 2.598 57.875 55.300 -0.038 0.000 1.110 655 M CB -0.701 31.877 32.600 -0.036 0.000 1.374 655 M HN 1.654 nan 8.290 nan 0.000 0.411 656 G N -0.957 107.844 108.800 0.001 0.000 2.163 656 G HA2 -0.213 3.749 3.960 0.004 0.000 0.213 656 G HA3 -0.213 3.749 3.960 0.004 0.000 0.213 656 G C 0.793 175.723 174.900 0.050 0.000 0.991 656 G CA 0.504 45.621 45.100 0.029 0.000 0.653 656 G HN 0.394 nan 8.290 nan 0.000 0.518 657 M N 0.447 120.071 119.600 0.041 0.000 2.117 657 M HA -0.053 4.430 4.480 0.004 0.000 0.262 657 M C 2.368 178.690 176.300 0.038 0.000 1.065 657 M CA 1.626 56.956 55.300 0.049 0.000 1.114 657 M CB -0.945 31.681 32.600 0.043 0.000 1.361 657 M HN 0.309 nan 8.290 nan 0.000 0.408 658 N N 0.314 119.028 118.700 0.024 0.000 2.084 658 N HA -0.148 4.594 4.740 0.004 0.000 0.190 658 N C 1.749 177.258 175.510 -0.001 0.000 1.030 658 N CA 1.211 54.268 53.050 0.011 0.000 0.849 658 N CB -0.363 38.130 38.487 0.010 0.000 1.012 658 N HN 0.329 nan 8.380 nan 0.000 0.423 659 M N 0.702 120.309 119.600 0.012 0.000 2.086 659 M HA -0.090 4.392 4.480 0.004 0.000 0.261 659 M C 1.706 177.979 176.300 -0.047 0.000 1.067 659 M CA 1.238 56.536 55.300 -0.004 0.000 1.116 659 M CB -0.377 32.256 32.600 0.055 0.000 1.348 659 M HN -0.046 nan 8.290 nan 0.000 0.407 660 I N 0.339 120.933 120.570 0.041 0.000 2.454 660 I HA -0.204 3.968 4.170 0.004 0.000 0.254 660 I C 2.365 178.497 176.117 0.026 0.000 1.156 660 I CA 1.036 62.410 61.300 0.123 0.000 1.433 660 I CB -0.419 37.719 38.000 0.230 0.000 1.082 660 I HN 0.238 nan 8.210 nan 0.000 0.432 661 S N -0.097 115.597 115.700 -0.009 0.000 2.387 661 S HA -0.091 4.381 4.470 0.004 0.000 0.226 661 S C 1.965 176.503 174.600 -0.104 0.000 1.026 661 S CA 0.884 59.062 58.200 -0.037 0.000 0.972 661 S CB -0.079 63.114 63.200 -0.010 0.000 0.814 661 S HN 0.397 nan 8.310 nan 0.000 0.477 662 K N 0.827 121.148 120.400 -0.132 0.000 2.062 662 K HA 0.002 4.324 4.320 0.004 0.000 0.205 662 K C 2.382 178.819 176.600 -0.270 0.000 1.051 662 K CA 1.142 57.332 56.287 -0.161 0.000 0.941 662 K CB -0.608 31.811 32.500 -0.134 0.000 0.719 662 K HN 0.409 nan 8.250 nan 0.000 0.440 663 G N 0.850 109.357 108.800 -0.488 0.000 2.422 663 G HA2 -0.226 3.736 3.960 0.004 0.000 0.218 663 G HA3 -0.226 3.736 3.960 0.004 0.000 0.218 663 G C 1.522 176.131 174.900 -0.484 0.000 1.146 663 G CA 1.162 45.716 45.100 -0.909 0.000 0.769 663 G HN 0.214 nan 8.290 nan 0.000 0.547 664 T N 0.504 114.862 114.554 -0.325 0.000 2.812 664 T HA -0.016 4.336 4.350 0.004 0.000 0.264 664 T C 2.196 176.720 174.700 -0.293 0.000 1.042 664 T CA 1.239 63.059 62.100 -0.466 0.000 1.140 664 T CB -0.097 68.534 68.868 -0.395 0.000 0.870 664 T HN 0.407 nan 8.240 nan 0.000 0.445 665 E N 0.626 120.724 120.200 -0.171 0.000 2.150 665 E HA -0.090 4.262 4.350 0.004 0.000 0.193 665 E C 2.202 178.766 176.600 -0.060 0.000 0.985 665 E CA 0.782 57.126 56.400 -0.093 0.000 0.814 665 E CB -0.008 29.648 29.700 -0.073 0.000 0.752 665 E HN 0.342 nan 8.360 nan 0.000 0.466 666 K N 0.330 120.686 120.400 -0.073 0.000 2.243 666 K HA 0.016 4.338 4.320 0.004 0.000 0.201 666 K C 2.012 178.636 176.600 0.039 0.000 1.051 666 K CA 0.682 56.955 56.287 -0.024 0.000 0.970 666 K CB 0.099 32.569 32.500 -0.050 0.000 0.755 666 K HN 0.015 nan 8.250 nan 0.000 0.465 667 A N 1.007 123.854 122.820 0.045 0.000 1.930 667 A HA -0.078 4.244 4.320 0.004 0.000 0.217 667 A C 1.929 179.643 177.584 0.216 0.000 1.175 667 A CA 1.030 53.176 52.037 0.180 0.000 0.627 667 A CB -0.370 18.789 19.000 0.266 0.000 0.815 667 A HN 0.261 nan 8.150 nan 0.000 0.443 668 L N -0.951 120.353 121.223 0.135 0.000 2.240 668 L HA -0.057 4.285 4.340 0.004 0.000 0.211 668 L C 2.786 179.740 176.870 0.141 0.000 1.106 668 L CA 1.075 56.011 54.840 0.159 0.000 0.793 668 L CB -0.290 41.825 42.059 0.092 0.000 0.927 668 L HN 0.474 nan 8.230 nan 0.000 0.446 669 S N 0.328 116.090 115.700 0.102 0.000 2.382 669 S HA -0.223 4.249 4.470 0.004 0.000 0.228 669 S C 2.073 176.774 174.600 0.168 0.000 1.027 669 S CA 1.607 59.875 58.200 0.113 0.000 0.991 669 S CB 0.017 63.256 63.200 0.065 0.000 0.823 669 S HN 0.211 nan 8.310 nan 0.000 0.469 670 K N 0.885 121.393 120.400 0.181 0.000 2.103 670 K HA 0.112 4.435 4.320 0.004 0.000 0.204 670 K C 1.916 178.692 176.600 0.293 0.000 1.052 670 K CA 1.061 57.487 56.287 0.231 0.000 0.945 670 K CB -0.807 31.835 32.500 0.238 0.000 0.722 670 K HN 0.377 nan 8.250 nan 0.000 0.443 671 L N 0.487 121.869 121.223 0.265 0.000 2.141 671 L HA -0.111 4.232 4.340 0.004 0.000 0.209 671 L C 2.201 179.235 176.870 0.273 0.000 1.094 671 L CA 1.804 56.788 54.840 0.239 0.000 0.763 671 L CB -0.549 41.661 42.059 0.250 0.000 0.908 671 L HN 0.447 nan 8.230 nan 0.000 0.437 672 H N -0.790 118.361 119.070 0.136 0.000 2.457 672 H HA -0.106 4.452 4.556 0.004 0.000 0.294 672 H C 1.764 177.114 175.328 0.035 0.000 1.064 672 H CA 1.298 57.402 56.048 0.092 0.000 1.330 672 H CB 0.506 30.305 29.762 0.062 0.000 1.395 672 H HN 0.525 nan 8.280 nan 0.000 0.541 673 E N -0.217 120.004 120.200 0.036 0.000 2.106 673 E HA -0.180 4.173 4.350 0.004 0.000 0.192 673 E C 1.352 177.753 176.600 -0.332 0.000 0.984 673 E CA 1.026 57.337 56.400 -0.147 0.000 0.806 673 E CB 0.060 29.688 29.700 -0.121 0.000 0.750 673 E HN 0.568 nan 8.360 nan 0.000 0.458 674 Y N -1.336 118.747 120.300 -0.362 0.000 2.490 674 Y HA 0.080 4.632 4.550 0.004 0.000 0.285 674 Y C 0.342 175.596 175.900 -1.076 0.000 1.117 674 Y CA 0.417 58.072 58.100 -0.742 0.000 1.262 674 Y CB 0.527 38.341 38.460 -1.077 0.000 1.043 674 Y HN -0.100 nan 8.280 nan 0.000 0.553 675 F N 0.480 120.339 119.950 -0.152 0.000 2.872 675 F HA 0.331 4.861 4.527 0.004 0.000 0.365 675 F C -2.065 173.610 175.800 -0.210 0.000 1.296 675 F CA -2.057 55.851 58.000 -0.154 0.000 1.199 675 F CB 1.209 40.135 39.000 -0.124 0.000 1.687 675 F HN -0.183 nan 8.300 nan 0.000 0.604 676 P HA -0.106 nan 4.420 nan 0.000 0.230 676 P C 0.683 177.867 177.300 -0.193 0.000 1.158 676 P CA 1.258 64.069 63.100 -0.482 0.000 0.769 676 P CB 0.353 31.854 31.700 -0.332 0.000 0.807 677 E N -0.841 119.353 120.200 -0.009 0.000 2.442 677 E HA 0.055 4.407 4.350 0.004 0.000 0.195 677 E C 1.140 177.809 176.600 0.116 0.000 1.030 677 E CA -0.234 56.202 56.400 0.060 0.000 0.869 677 E CB -0.144 29.581 29.700 0.042 0.000 0.857 677 E HN 0.294 nan 8.360 nan 0.000 0.505 678 M N 2.308 122.007 119.600 0.164 0.000 2.251 678 M HA -0.087 4.395 4.480 0.004 0.000 0.343 678 M C -0.058 176.343 176.300 0.168 0.000 1.245 678 M CA 0.765 56.160 55.300 0.157 0.000 1.061 678 M CB 0.498 33.214 32.600 0.194 0.000 1.723 678 M HN -0.100 nan 8.290 nan 0.000 0.449 679 Q N 5.027 124.858 119.800 0.051 0.000 2.312 679 Q HA 0.479 4.821 4.340 0.004 0.000 0.263 679 Q C -1.640 174.336 176.000 -0.041 0.000 0.995 679 Q CA -0.702 55.099 55.803 -0.003 0.000 0.853 679 Q CB 1.413 30.148 28.738 -0.004 0.000 1.300 679 Q HN 0.846 nan 8.270 nan 0.000 0.448 680 I N 5.739 126.266 120.570 -0.072 0.000 2.282 680 I HA 0.028 4.201 4.170 0.004 0.000 0.290 680 I C 1.097 177.188 176.117 -0.044 0.000 1.090 680 I CA -0.214 61.051 61.300 -0.058 0.000 1.231 680 I CB 0.736 38.694 38.000 -0.070 0.000 1.434 680 I HN 0.767 nan 8.210 nan 0.000 0.487 681 L N 5.536 126.733 121.223 -0.044 0.000 2.005 681 L HA 0.054 4.396 4.340 0.004 0.000 0.207 681 L C 0.952 177.816 176.870 -0.011 0.000 1.072 681 L CA 1.281 56.102 54.840 -0.031 0.000 0.744 681 L CB 0.149 42.181 42.059 -0.044 0.000 0.895 681 L HN 0.703 nan 8.230 nan 0.000 0.433 682 A N -2.136 120.684 122.820 -0.001 0.000 2.517 682 A HA 0.333 4.656 4.320 0.004 0.000 0.297 682 A C 0.283 177.892 177.584 0.042 0.000 1.050 682 A CA -0.334 51.718 52.037 0.024 0.000 0.694 682 A CB 1.336 20.362 19.000 0.044 0.000 1.277 682 A HN -0.054 nan 8.150 nan 0.000 0.400 683 V N 1.598 121.536 119.914 0.040 0.000 2.568 683 V HA -0.024 4.098 4.120 0.004 0.000 0.253 683 V C 0.992 177.141 176.094 0.092 0.000 1.072 683 V CA 2.748 65.079 62.300 0.052 0.000 1.084 683 V CB 0.109 31.950 31.823 0.028 0.000 0.676 683 V HN 1.064 nan 8.190 nan 0.000 0.469 684 S N -0.572 115.186 115.700 0.096 0.000 2.640 684 S HA 0.622 5.094 4.470 0.004 0.000 0.320 684 S C 0.503 175.192 174.600 0.149 0.000 1.097 684 S CA -0.047 58.233 58.200 0.133 0.000 1.092 684 S CB 1.213 64.480 63.200 0.112 0.000 0.988 684 S HN 0.503 nan 8.310 nan 0.000 0.470 685 G N 3.122 112.051 108.800 0.215 0.000 3.609 685 G HA2 0.197 4.159 3.960 0.004 0.000 0.280 685 G HA3 0.197 4.159 3.960 0.004 0.000 0.280 685 G C 0.437 175.529 174.900 0.320 0.000 1.155 685 G CA -0.558 44.714 45.100 0.286 0.000 0.876 685 G HN 0.814 nan 8.290 nan 0.000 0.535 686 N N -1.539 117.298 118.700 0.228 0.000 2.828 686 N HA -0.231 4.511 4.740 0.004 0.000 0.248 686 N C 0.382 176.015 175.510 0.204 0.000 1.044 686 N CA 0.781 53.934 53.050 0.173 0.000 0.851 686 N CB -1.534 37.025 38.487 0.119 0.000 1.136 686 N HN 0.514 nan 8.380 nan 0.000 0.572 687 Y N -0.140 120.228 120.300 0.113 0.000 2.461 687 Y HA 0.209 4.761 4.550 0.004 0.000 0.277 687 Y C 1.732 177.696 175.900 0.107 0.000 1.182 687 Y CA -0.029 58.122 58.100 0.085 0.000 1.276 687 Y CB -0.042 38.514 38.460 0.161 0.000 1.087 687 Y HN 0.366 nan 8.280 nan 0.000 0.519 688 C N -0.967 118.407 119.300 0.124 0.000 2.462 688 C HA -0.039 4.423 4.460 0.004 0.000 0.278 688 C C 1.187 176.171 174.990 -0.011 0.000 1.253 688 C CA 0.938 60.003 59.018 0.078 0.000 1.713 688 C CB -1.138 26.670 27.740 0.113 0.000 2.049 688 C HN 0.307 nan 8.230 nan 0.000 0.477 689 T N 0.962 115.507 114.554 -0.014 0.000 2.794 689 T HA 0.372 4.724 4.350 0.004 0.000 0.280 689 T C -1.046 173.678 174.700 0.040 0.000 0.987 689 T CA 0.126 62.241 62.100 0.024 0.000 0.993 689 T CB 1.301 70.171 68.868 0.005 0.000 0.939 689 T HN 0.309 nan 8.240 nan 0.000 0.449 690 D N 2.259 122.693 120.400 0.056 0.000 2.329 690 D HA 0.337 4.979 4.640 0.004 0.000 0.232 690 D C 0.144 176.473 176.300 0.048 0.000 1.088 690 D CA -0.444 53.589 54.000 0.056 0.000 0.835 690 D CB 0.385 41.224 40.800 0.065 0.000 1.078 690 D HN 0.505 nan 8.370 nan 0.000 0.495 691 K N 0.808 121.234 120.400 0.043 0.000 3.391 691 K HA -0.217 4.105 4.320 0.004 0.000 0.307 691 K C -0.581 176.033 176.600 0.024 0.000 1.304 691 K CA 0.776 57.084 56.287 0.035 0.000 0.904 691 K CB -0.958 31.566 32.500 0.038 0.000 1.293 691 K HN 0.332 nan 8.250 nan 0.000 0.470 692 K N 0.252 120.666 120.400 0.022 0.000 2.426 692 K HA 0.389 4.711 4.320 0.004 0.000 0.251 692 K C -2.709 173.894 176.600 0.004 0.000 0.941 692 K CA -2.088 54.206 56.287 0.012 0.000 0.808 692 K CB 1.276 33.787 32.500 0.018 0.000 1.265 692 K HN -0.226 nan 8.250 nan 0.000 0.432 693 P HA 0.252 nan 4.420 nan 0.000 0.267 693 P C -1.384 175.907 177.300 -0.014 0.000 1.205 693 P CA -0.359 62.727 63.100 -0.022 0.000 0.765 693 P CB 0.947 32.621 31.700 -0.044 0.000 0.828 694 A N 2.341 125.157 122.820 -0.007 0.000 2.512 694 A HA 0.543 4.865 4.320 0.004 0.000 0.294 694 A C 0.889 178.489 177.584 0.027 0.000 1.054 694 A CA -0.085 51.952 52.037 0.001 0.000 0.756 694 A CB 0.965 19.963 19.000 -0.004 0.000 1.293 694 A HN 0.392 nan 8.150 nan 0.000 0.395 695 A N 1.984 124.822 122.820 0.030 0.000 1.978 695 A HA -0.105 4.217 4.320 0.004 0.000 0.220 695 A C 1.805 179.446 177.584 0.095 0.000 1.170 695 A CA 1.935 54.024 52.037 0.087 0.000 0.636 695 A CB -0.599 18.443 19.000 0.069 0.000 0.810 695 A HN 1.320 nan 8.150 nan 0.000 0.448 696 I N -0.192 120.379 120.570 0.002 0.000 2.286 696 I HA -0.278 3.894 4.170 0.004 0.000 0.248 696 I C 1.841 177.919 176.117 -0.064 0.000 1.115 696 I CA 1.573 62.821 61.300 -0.086 0.000 1.392 696 I CB -0.181 37.676 38.000 -0.238 0.000 1.065 696 I HN 0.303 nan 8.210 nan 0.000 0.418 697 N N 0.371 119.071 118.700 -0.000 0.000 2.188 697 N HA -0.249 4.494 4.740 0.004 0.000 0.184 697 N C 1.501 177.072 175.510 0.100 0.000 1.018 697 N CA 1.402 54.471 53.050 0.032 0.000 0.858 697 N CB -0.634 37.888 38.487 0.058 0.000 0.989 697 N HN 0.615 nan 8.380 nan 0.000 0.426 698 W N 1.385 122.658 121.300 -0.045 0.000 2.374 698 W HA -0.025 4.636 4.660 0.001 0.000 0.288 698 W C 1.342 177.839 176.519 -0.037 0.000 1.218 698 W CA 0.745 58.075 57.345 -0.024 0.000 1.245 698 W CB 0.006 29.466 29.460 -0.000 0.000 1.126 698 W HN -0.001 nan 8.180 nan 0.000 0.545 699 I N 0.048 120.614 120.570 -0.007 0.000 2.628 699 I HA -0.141 4.031 4.170 0.004 0.000 0.255 699 I C 2.130 178.149 176.117 -0.163 0.000 1.119 699 I CA 0.767 61.997 61.300 -0.117 0.000 1.448 699 I CB -0.315 37.677 38.000 -0.015 0.000 1.133 699 I HN -0.263 nan 8.210 nan 0.000 0.438 700 E N 1.027 121.134 120.200 -0.154 0.000 2.340 700 E HA 0.204 4.556 4.350 0.004 0.000 0.194 700 E C 0.938 177.454 176.600 -0.139 0.000 0.996 700 E CA 0.595 56.887 56.400 -0.180 0.000 0.869 700 E CB 0.258 29.807 29.700 -0.251 0.000 0.835 700 E HN 0.401 nan 8.360 nan 0.000 0.493 701 G N 1.673 110.404 108.800 -0.116 0.000 2.758 701 G HA2 -0.230 3.732 3.960 0.004 0.000 0.686 701 G HA3 -0.230 3.732 3.960 0.004 0.000 0.686 701 G C -0.529 174.342 174.900 -0.048 0.000 1.389 701 G CA -0.143 44.908 45.100 -0.082 0.000 0.845 701 G HN 0.204 nan 8.290 nan 0.000 0.572 702 R N 0.566 121.056 120.500 -0.017 0.000 2.560 702 R HA 0.574 4.917 4.340 0.004 0.000 0.267 702 R C 0.970 177.282 176.300 0.020 0.000 1.150 702 R CA 0.797 56.900 56.100 0.005 0.000 0.997 702 R CB 0.893 31.203 30.300 0.015 0.000 1.250 702 R HN 2.817 nan 8.270 nan 0.000 0.433 703 G N 3.603 112.417 108.800 0.024 0.000 2.543 703 G HA2 -0.274 3.689 3.960 0.004 0.000 0.286 703 G HA3 -0.274 3.689 3.960 0.004 0.000 0.286 703 G C -1.139 173.767 174.900 0.011 0.000 1.153 703 G CA 0.110 45.225 45.100 0.024 0.000 0.968 703 G HN 0.481 nan 8.290 nan 0.000 0.544 704 K N 1.279 121.686 120.400 0.011 0.000 2.235 704 K HA 0.629 4.951 4.320 0.004 0.000 0.266 704 K C -0.698 175.897 176.600 -0.008 0.000 0.980 704 K CA -0.348 55.938 56.287 -0.001 0.000 0.849 704 K CB 1.721 34.219 32.500 -0.002 0.000 1.098 704 K HN 0.386 nan 8.250 nan 0.000 0.445 705 S N 1.788 117.472 115.700 -0.025 0.000 2.429 705 S HA 0.476 4.948 4.470 0.004 0.000 0.302 705 S C -0.182 174.394 174.600 -0.041 0.000 1.115 705 S CA -0.735 57.438 58.200 -0.045 0.000 1.095 705 S CB 0.936 64.093 63.200 -0.072 0.000 0.987 705 S HN 0.279 nan 8.310 nan 0.000 0.474 706 V N 3.371 123.262 119.914 -0.037 0.000 2.876 706 V HA 0.653 4.775 4.120 0.004 0.000 0.312 706 V C -0.535 175.540 176.094 -0.031 0.000 1.085 706 V CA -0.784 61.499 62.300 -0.029 0.000 0.945 706 V CB 2.088 33.900 31.823 -0.019 0.000 1.017 706 V HN 0.571 nan 8.190 nan 0.000 0.428 707 V N 3.222 123.122 119.914 -0.024 0.000 2.656 707 V HA 0.742 4.864 4.120 0.004 0.000 0.307 707 V C -0.854 175.235 176.094 -0.009 0.000 1.051 707 V CA -0.212 62.078 62.300 -0.016 0.000 0.893 707 V CB 1.786 33.602 31.823 -0.012 0.000 0.999 707 V HN 1.129 nan 8.190 nan 0.000 0.426 708 C N 5.923 125.216 119.300 -0.012 0.000 2.707 708 C HA 0.947 5.409 4.460 0.004 0.000 0.313 708 C C -0.810 174.156 174.990 -0.039 0.000 1.209 708 C CA -0.124 58.883 59.018 -0.017 0.000 1.635 708 C CB 1.406 29.132 27.740 -0.023 0.000 2.206 708 C HN 1.091 nan 8.230 nan 0.000 0.485 709 E N 3.120 123.293 120.200 -0.045 0.000 2.392 709 E HA 0.812 5.164 4.350 0.004 0.000 0.279 709 E C -1.331 175.211 176.600 -0.096 0.000 0.964 709 E CA -0.760 55.568 56.400 -0.119 0.000 0.777 709 E CB 1.820 31.500 29.700 -0.032 0.000 1.249 709 E HN 1.014 nan 8.360 nan 0.000 0.449 710 A N 0.975 123.687 122.820 -0.179 0.000 2.602 710 A HA 0.657 4.979 4.320 0.004 0.000 0.290 710 A C -1.522 176.015 177.584 -0.078 0.000 1.114 710 A CA -0.757 51.234 52.037 -0.077 0.000 0.683 710 A CB 1.909 20.879 19.000 -0.051 0.000 1.281 710 A HN 0.399 nan 8.150 nan 0.000 0.416 711 V N 2.014 121.942 119.914 0.023 0.000 2.407 711 V HA 0.416 4.539 4.120 0.004 0.000 0.291 711 V C -0.838 175.276 176.094 0.033 0.000 1.018 711 V CA -0.450 61.888 62.300 0.064 0.000 0.842 711 V CB 1.288 33.184 31.823 0.122 0.000 0.996 711 V HN 0.621 nan 8.190 nan 0.000 0.426 712 I N 6.313 126.897 120.570 0.023 0.000 2.312 712 I HA 0.418 4.590 4.170 0.004 0.000 0.290 712 I C -2.341 173.791 176.117 0.025 0.000 1.008 712 I CA -2.882 58.429 61.300 0.017 0.000 1.226 712 I CB 1.164 39.167 38.000 0.006 0.000 1.371 712 I HN 0.330 nan 8.210 nan 0.000 0.468 713 P HA 0.051 nan 4.420 nan 0.000 0.268 713 P C 0.757 178.068 177.300 0.019 0.000 1.208 713 P CA 0.049 63.162 63.100 0.022 0.000 0.777 713 P CB 0.826 32.537 31.700 0.018 0.000 0.875 714 A N 3.525 126.356 122.820 0.018 0.000 1.917 714 A HA -0.269 4.054 4.320 0.004 0.000 0.219 714 A C 2.109 179.701 177.584 0.012 0.000 1.182 714 A CA 2.112 54.158 52.037 0.015 0.000 0.633 714 A CB -1.163 17.845 19.000 0.014 0.000 0.819 714 A HN 0.597 nan 8.150 nan 0.000 0.448 715 K N -0.458 119.948 120.400 0.011 0.000 2.057 715 K HA -0.103 4.219 4.320 0.004 0.000 0.207 715 K C 1.727 178.333 176.600 0.009 0.000 1.049 715 K CA 1.691 57.984 56.287 0.009 0.000 0.931 715 K CB -0.248 32.257 32.500 0.009 0.000 0.714 715 K HN 0.247 nan 8.250 nan 0.000 0.440 716 V N 0.417 120.337 119.914 0.010 0.000 2.379 716 V HA -0.193 3.929 4.120 0.004 0.000 0.245 716 V C 2.249 178.348 176.094 0.009 0.000 1.044 716 V CA 1.368 63.674 62.300 0.009 0.000 1.036 716 V CB -0.110 31.719 31.823 0.010 0.000 0.664 716 V HN 0.153 nan 8.190 nan 0.000 0.453 717 V N 0.046 119.966 119.914 0.010 0.000 2.392 717 V HA -0.285 3.838 4.120 0.004 0.000 0.249 717 V C 2.609 178.708 176.094 0.007 0.000 1.059 717 V CA 2.126 64.431 62.300 0.009 0.000 1.051 717 V CB -0.789 31.041 31.823 0.011 0.000 0.658 717 V HN 0.483 nan 8.190 nan 0.000 0.455 718 R N -0.384 120.121 120.500 0.007 0.000 2.062 718 R HA -0.092 4.251 4.340 0.004 0.000 0.229 718 R C 2.315 178.618 176.300 0.005 0.000 1.128 718 R CA 1.564 57.668 56.100 0.006 0.000 0.960 718 R CB -0.171 30.132 30.300 0.006 0.000 0.855 718 R HN 0.610 nan 8.270 nan 0.000 0.432 719 E N -0.238 119.966 120.200 0.006 0.000 2.140 719 E HA -0.049 4.303 4.350 0.004 0.000 0.191 719 E C 1.948 178.551 176.600 0.005 0.000 0.973 719 E CA 0.754 57.157 56.400 0.005 0.000 0.829 719 E CB 0.349 30.052 29.700 0.005 0.000 0.781 719 E HN 0.062 nan 8.360 nan 0.000 0.466 720 V N 1.056 120.974 119.914 0.006 0.000 2.426 720 V HA -0.085 4.038 4.120 0.004 0.000 0.242 720 V C 1.966 178.063 176.094 0.006 0.000 1.036 720 V CA 1.085 63.389 62.300 0.006 0.000 1.044 720 V CB -0.087 31.740 31.823 0.008 0.000 0.688 720 V HN 0.206 nan 8.190 nan 0.000 0.462 721 L N -0.440 120.786 121.223 0.005 0.000 2.585 721 L HA 0.217 4.559 4.340 0.004 0.000 0.226 721 L C 0.834 177.705 176.870 0.002 0.000 1.113 721 L CA 0.018 54.860 54.840 0.004 0.000 0.876 721 L CB -0.017 42.045 42.059 0.004 0.000 1.072 721 L HN 0.232 nan 8.230 nan 0.000 0.468 722 K N 0.143 120.545 120.400 0.003 0.000 3.160 722 K HA -0.186 4.136 4.320 0.004 0.000 0.280 722 K C 0.258 176.859 176.600 0.001 0.000 1.154 722 K CA 1.127 57.415 56.287 0.001 0.000 0.822 722 K CB -2.351 30.149 32.500 0.000 0.000 1.239 722 K HN 0.472 nan 8.250 nan 0.000 0.489 723 T N -1.354 113.201 114.554 0.002 0.000 2.618 723 T HA 0.591 4.943 4.350 0.004 0.000 0.286 723 T C -0.907 173.796 174.700 0.005 0.000 1.027 723 T CA 0.340 62.441 62.100 0.002 0.000 1.063 723 T CB 1.798 70.667 68.868 0.001 0.000 1.440 723 T HN 0.249 nan 8.240 nan 0.000 0.505 724 T N -1.333 113.225 114.554 0.006 0.000 2.942 724 T HA 0.472 4.824 4.350 0.004 0.000 0.289 724 T C 1.093 175.799 174.700 0.011 0.000 1.044 724 T CA -0.269 61.836 62.100 0.008 0.000 1.023 724 T CB 0.992 69.865 68.868 0.008 0.000 1.123 724 T HN 0.447 nan 8.240 nan 0.000 0.512 725 T N 0.250 114.812 114.554 0.015 0.000 2.746 725 T HA -0.080 4.272 4.350 0.004 0.000 0.267 725 T C 1.681 176.393 174.700 0.020 0.000 1.039 725 T CA 1.766 63.878 62.100 0.020 0.000 1.142 725 T CB -0.409 68.474 68.868 0.025 0.000 0.866 725 T HN 0.828 nan 8.240 nan 0.000 0.444 726 E N 0.560 120.770 120.200 0.017 0.000 2.058 726 E HA -0.143 4.209 4.350 0.004 0.000 0.194 726 E C 2.364 178.973 176.600 0.014 0.000 0.997 726 E CA 1.102 57.511 56.400 0.015 0.000 0.801 726 E CB -0.186 29.522 29.700 0.012 0.000 0.746 726 E HN 0.473 nan 8.360 nan 0.000 0.450 727 A N 0.876 123.702 122.820 0.011 0.000 1.898 727 A HA -0.183 4.140 4.320 0.004 0.000 0.216 727 A C 2.189 179.778 177.584 0.009 0.000 1.181 727 A CA 1.511 53.553 52.037 0.008 0.000 0.620 727 A CB -0.413 18.590 19.000 0.005 0.000 0.819 727 A HN 0.267 nan 8.150 nan 0.000 0.442 728 M N -0.506 119.100 119.600 0.010 0.000 2.080 728 M HA -0.143 4.339 4.480 0.004 0.000 0.260 728 M C 2.212 178.521 176.300 0.016 0.000 1.068 728 M CA 1.557 56.863 55.300 0.011 0.000 1.109 728 M CB -1.152 31.454 32.600 0.012 0.000 1.342 728 M HN 0.430 nan 8.290 nan 0.000 0.405 729 I N -0.262 120.321 120.570 0.021 0.000 2.226 729 I HA -0.284 3.888 4.170 0.004 0.000 0.245 729 I C 2.524 178.655 176.117 0.024 0.000 1.100 729 I CA 1.298 62.614 61.300 0.028 0.000 1.374 729 I CB -0.436 37.583 38.000 0.032 0.000 1.057 729 I HN 0.395 nan 8.210 nan 0.000 0.413 730 E N 0.766 120.977 120.200 0.018 0.000 2.077 730 E HA -0.193 4.159 4.350 0.004 0.000 0.193 730 E C 2.291 178.900 176.600 0.015 0.000 0.989 730 E CA 1.459 57.868 56.400 0.016 0.000 0.800 730 E CB 0.174 29.881 29.700 0.011 0.000 0.746 730 E HN 0.275 nan 8.360 nan 0.000 0.452 731 V N 1.163 121.084 119.914 0.012 0.000 2.307 731 V HA -0.238 3.884 4.120 0.004 0.000 0.245 731 V C 2.222 178.325 176.094 0.015 0.000 1.045 731 V CA 2.066 64.371 62.300 0.009 0.000 1.024 731 V CB -0.802 31.022 31.823 0.002 0.000 0.651 731 V HN 0.346 nan 8.190 nan 0.000 0.449 732 N N 0.049 118.762 118.700 0.021 0.000 2.120 732 N HA -0.131 4.611 4.740 0.004 0.000 0.188 732 N C 1.669 177.204 175.510 0.042 0.000 1.024 732 N CA 1.495 54.564 53.050 0.032 0.000 0.852 732 N CB -0.192 38.316 38.487 0.034 0.000 1.003 732 N HN 0.468 nan 8.380 nan 0.000 0.424 733 I N 0.284 120.876 120.570 0.037 0.000 2.202 733 I HA -0.224 3.948 4.170 0.004 0.000 0.242 733 I C 1.518 177.659 176.117 0.041 0.000 1.091 733 I CA 0.944 62.268 61.300 0.040 0.000 1.368 733 I CB -0.258 37.760 38.000 0.031 0.000 1.058 733 I HN 0.272 nan 8.210 nan 0.000 0.410 734 N N 0.389 119.107 118.700 0.030 0.000 2.446 734 N HA -0.108 4.635 4.740 0.004 0.000 0.179 734 N C 1.649 177.173 175.510 0.022 0.000 1.054 734 N CA 0.681 53.745 53.050 0.025 0.000 0.905 734 N CB 0.209 38.705 38.487 0.016 0.000 0.973 734 N HN 0.440 nan 8.380 nan 0.000 0.448 735 K N 0.956 121.369 120.400 0.023 0.000 2.102 735 K HA 0.098 4.420 4.320 0.004 0.000 0.206 735 K C 1.163 177.780 176.600 0.029 0.000 1.031 735 K CA 0.462 56.757 56.287 0.014 0.000 0.962 735 K CB 0.179 32.681 32.500 0.004 0.000 0.811 735 K HN -0.131 nan 8.250 nan 0.000 0.453 736 N N 0.812 119.543 118.700 0.051 0.000 2.409 736 N HA -0.011 4.731 4.740 0.004 0.000 0.179 736 N C 1.698 177.322 175.510 0.190 0.000 1.032 736 N CA 0.777 53.881 53.050 0.089 0.000 0.898 736 N CB 0.182 38.724 38.487 0.092 0.000 0.971 736 N HN 0.236 nan 8.380 nan 0.000 0.441 737 L N -0.857 120.465 121.223 0.165 0.000 2.379 737 L HA 0.134 4.477 4.340 0.004 0.000 0.190 737 L C 1.985 178.965 176.870 0.185 0.000 1.111 737 L CA 0.331 55.304 54.840 0.221 0.000 0.820 737 L CB -0.494 41.626 42.059 0.101 0.000 1.046 737 L HN -0.151 nan 8.230 nan 0.000 0.485 738 V N 0.500 120.473 119.914 0.098 0.000 2.379 738 V HA -0.114 4.009 4.120 0.004 0.000 0.245 738 V C 2.562 178.685 176.094 0.049 0.000 1.044 738 V CA 1.944 64.285 62.300 0.068 0.000 1.036 738 V CB -1.152 30.695 31.823 0.041 0.000 0.664 738 V HN 0.564 nan 8.190 nan 0.000 0.453 739 G N -0.420 108.399 108.800 0.032 0.000 2.404 739 G HA2 -0.212 3.751 3.960 0.004 0.000 0.215 739 G HA3 -0.212 3.751 3.960 0.004 0.000 0.215 739 G C 1.839 176.719 174.900 -0.033 0.000 1.174 739 G CA 1.090 46.189 45.100 -0.002 0.000 0.780 739 G HN 0.497 nan 8.290 nan 0.000 0.537 740 S N 1.086 116.752 115.700 -0.056 0.000 2.399 740 S HA -0.029 4.443 4.470 0.004 0.000 0.231 740 S C 2.737 177.238 174.600 -0.164 0.000 1.022 740 S CA 1.182 59.265 58.200 -0.194 0.000 0.983 740 S CB -0.317 62.633 63.200 -0.416 0.000 0.803 740 S HN 0.588 nan 8.310 nan 0.000 0.480 741 A N 1.771 124.596 122.820 0.008 0.000 1.898 741 A HA -0.049 4.273 4.320 0.004 0.000 0.216 741 A C 2.046 179.634 177.584 0.007 0.000 1.181 741 A CA 1.343 53.422 52.037 0.069 0.000 0.620 741 A CB -0.463 18.622 19.000 0.141 0.000 0.819 741 A HN 0.377 nan 8.150 nan 0.000 0.442 742 M N -0.387 119.212 119.600 -0.002 0.000 2.374 742 M HA 0.029 4.512 4.480 0.004 0.000 0.264 742 M C 2.169 178.449 176.300 -0.033 0.000 1.067 742 M CA 1.199 56.492 55.300 -0.013 0.000 1.103 742 M CB -1.453 31.142 32.600 -0.009 0.000 1.402 742 M HN 0.465 nan 8.290 nan 0.000 0.444 743 A N -0.333 122.453 122.820 -0.057 0.000 2.208 743 A HA 0.412 4.734 4.320 0.004 0.000 0.209 743 A C 1.514 179.047 177.584 -0.085 0.000 1.161 743 A CA 0.779 52.772 52.037 -0.073 0.000 0.782 743 A CB -0.736 18.208 19.000 -0.094 0.000 0.816 743 A HN 0.617 nan 8.150 nan 0.000 0.477 744 G N -0.074 108.677 108.800 -0.083 0.000 2.289 744 G HA2 -0.163 3.800 3.960 0.004 0.000 0.280 744 G HA3 -0.163 3.800 3.960 0.004 0.000 0.280 744 G C 0.160 174.978 174.900 -0.136 0.000 1.089 744 G CA 0.529 45.580 45.100 -0.081 0.000 0.939 744 G HN 1.029 nan 8.290 nan 0.000 0.499 745 S N -0.454 115.112 115.700 -0.224 0.000 2.562 745 S HA 0.703 5.176 4.470 0.004 0.000 0.275 745 S C 0.647 175.034 174.600 -0.356 0.000 1.281 745 S CA -0.779 57.212 58.200 -0.349 0.000 1.045 745 S CB 0.339 63.199 63.200 -0.567 0.000 0.962 745 S HN 0.426 nan 8.310 nan 0.000 0.503 746 I N 4.288 124.653 120.570 -0.341 0.000 2.359 746 I HA 0.356 4.529 4.170 0.004 0.000 0.284 746 I C 1.262 177.004 176.117 -0.624 0.000 1.018 746 I CA 0.024 61.097 61.300 -0.377 0.000 1.173 746 I CB 0.285 38.149 38.000 -0.226 0.000 1.326 746 I HN 1.029 nan 8.210 nan 0.000 0.462 747 G N 4.715 112.883 108.800 -1.054 0.000 2.159 747 G HA2 -0.213 3.750 3.960 0.004 0.000 0.256 747 G HA3 -0.213 3.750 3.960 0.004 0.000 0.256 747 G C 0.729 175.179 174.900 -0.750 0.000 0.977 747 G CA 0.057 44.218 45.100 -1.566 0.000 0.652 747 G HN 0.908 nan 8.290 nan 0.000 0.531 748 G N -0.370 108.036 108.800 -0.655 0.000 4.291 748 G HA2 0.484 4.447 3.960 0.004 0.000 0.304 748 G HA3 0.484 4.447 3.960 0.004 0.000 0.304 748 G C 0.070 174.704 174.900 -0.443 0.000 1.264 748 G CA -0.473 44.364 45.100 -0.437 0.000 1.039 748 G HN 0.386 nan 8.290 nan 0.000 0.578 749 Y N 1.671 121.890 120.300 -0.134 0.000 2.960 749 Y HA 0.250 4.801 4.550 0.001 0.000 0.393 749 Y C 0.709 176.615 175.900 0.010 0.000 1.118 749 Y CA -0.852 57.224 58.100 -0.040 0.000 1.850 749 Y CB -0.336 38.129 38.460 0.009 0.000 1.827 749 Y HN 0.550 nan 8.280 nan 0.000 0.463 750 N N -1.936 116.802 118.700 0.064 0.000 2.732 750 N HA 0.664 5.406 4.740 0.004 0.000 0.259 750 N C 0.085 175.620 175.510 0.041 0.000 1.402 750 N CA -0.521 52.572 53.050 0.071 0.000 0.829 750 N CB 0.849 39.380 38.487 0.074 0.000 1.495 750 N HN -0.047 nan 8.380 nan 0.000 0.511 751 A N -0.235 122.627 122.820 0.071 0.000 1.862 751 A HA 0.073 4.396 4.320 0.004 0.000 0.211 751 A C 0.723 178.380 177.584 0.121 0.000 1.220 751 A CA 1.520 53.590 52.037 0.055 0.000 0.616 751 A CB -0.954 18.059 19.000 0.021 0.000 0.878 751 A HN 0.974 nan 8.150 nan 0.000 0.453 752 H N -4.562 114.494 119.070 -0.024 0.000 3.186 752 H HA 0.673 5.231 4.556 0.004 0.000 0.219 752 H C 0.737 176.045 175.328 -0.033 0.000 1.393 752 H CA 0.008 56.037 56.048 -0.032 0.000 1.183 752 H CB -0.040 29.706 29.762 -0.028 0.000 2.346 752 H HN 0.265 nan 8.280 nan 0.000 0.535 753 A N 1.397 124.201 122.820 -0.027 0.000 1.917 753 A HA -0.180 4.142 4.320 0.004 0.000 0.219 753 A C 2.587 180.082 177.584 -0.149 0.000 1.182 753 A CA 2.105 54.081 52.037 -0.102 0.000 0.633 753 A CB -0.975 18.003 19.000 -0.037 0.000 0.819 753 A HN 0.768 nan 8.150 nan 0.000 0.448 754 A N -0.101 122.654 122.820 -0.108 0.000 1.978 754 A HA -0.236 4.086 4.320 0.004 0.000 0.220 754 A C 1.928 179.431 177.584 -0.135 0.000 1.170 754 A CA 1.918 53.882 52.037 -0.123 0.000 0.636 754 A CB -0.659 18.291 19.000 -0.082 0.000 0.810 754 A HN 0.570 nan 8.150 nan 0.000 0.448 755 N N -0.206 118.407 118.700 -0.144 0.000 2.084 755 N HA -0.115 4.628 4.740 0.004 0.000 0.190 755 N C 1.466 176.874 175.510 -0.170 0.000 1.030 755 N CA 1.565 54.531 53.050 -0.140 0.000 0.849 755 N CB -0.382 38.027 38.487 -0.130 0.000 1.012 755 N HN 0.440 nan 8.380 nan 0.000 0.423 756 I N 0.254 120.679 120.570 -0.242 0.000 2.233 756 I HA -0.131 4.041 4.170 0.004 0.000 0.243 756 I C 2.217 178.252 176.117 -0.136 0.000 1.093 756 I CA 0.509 61.703 61.300 -0.176 0.000 1.380 756 I CB -0.583 37.303 38.000 -0.191 0.000 1.067 756 I HN -0.136 nan 8.210 nan 0.000 0.413 757 V N 0.284 120.082 119.914 -0.193 0.000 2.332 757 V HA -0.329 3.794 4.120 0.004 0.000 0.248 757 V C 2.417 178.302 176.094 -0.348 0.000 1.055 757 V CA 2.511 64.619 62.300 -0.320 0.000 1.038 757 V CB -1.137 30.421 31.823 -0.441 0.000 0.651 757 V HN 0.476 nan 8.190 nan 0.000 0.450 758 T N -0.026 114.396 114.554 -0.220 0.000 2.857 758 T HA -0.031 4.322 4.350 0.004 0.000 0.266 758 T C 2.042 176.734 174.700 -0.013 0.000 1.048 758 T CA 1.343 63.373 62.100 -0.117 0.000 1.139 758 T CB -0.316 68.501 68.868 -0.085 0.000 0.874 758 T HN 0.561 nan 8.240 nan 0.000 0.455 759 A N 1.171 123.978 122.820 -0.021 0.000 1.898 759 A HA 0.047 4.370 4.320 0.004 0.000 0.216 759 A C 2.254 179.867 177.584 0.048 0.000 1.181 759 A CA 1.034 53.077 52.037 0.011 0.000 0.620 759 A CB -0.704 18.291 19.000 -0.007 0.000 0.819 759 A HN 0.497 nan 8.150 nan 0.000 0.442 760 I N -1.942 118.669 120.570 0.067 0.000 2.252 760 I HA -0.237 3.936 4.170 0.004 0.000 0.245 760 I C 2.352 178.580 176.117 0.186 0.000 1.102 760 I CA 1.175 62.542 61.300 0.112 0.000 1.385 760 I CB -0.400 37.673 38.000 0.122 0.000 1.064 760 I HN 0.324 nan 8.210 nan 0.000 0.414 761 Y N 0.834 121.120 120.300 -0.023 0.000 2.181 761 Y HA -0.200 4.353 4.550 0.004 0.000 0.288 761 Y C 2.442 178.337 175.900 -0.009 0.000 1.146 761 Y CA 1.177 59.267 58.100 -0.016 0.000 1.164 761 Y CB -0.618 37.833 38.460 -0.014 0.000 0.982 761 Y HN 0.093 nan 8.280 nan 0.000 0.515 762 I N -0.866 119.797 120.570 0.154 0.000 2.252 762 I HA -0.292 3.881 4.170 0.004 0.000 0.245 762 I C 2.484 178.632 176.117 0.052 0.000 1.102 762 I CA 1.176 62.526 61.300 0.083 0.000 1.385 762 I CB -0.593 37.444 38.000 0.063 0.000 1.064 762 I HN 0.132 nan 8.210 nan 0.000 0.414 763 A N -0.625 122.225 122.820 0.050 0.000 2.015 763 A HA -0.174 4.149 4.320 0.004 0.000 0.219 763 A C 2.002 179.594 177.584 0.014 0.000 1.163 763 A CA 1.270 53.325 52.037 0.030 0.000 0.646 763 A CB -0.703 18.315 19.000 0.029 0.000 0.806 763 A HN 0.568 nan 8.150 nan 0.000 0.448 764 C N -1.026 118.276 119.300 0.004 0.000 2.881 764 C HA 0.521 4.983 4.460 0.004 0.000 0.290 764 C C 1.724 176.681 174.990 -0.056 0.000 1.362 764 C CA -0.157 58.843 59.018 -0.031 0.000 1.757 764 C CB -1.003 26.706 27.740 -0.051 0.000 2.265 764 C HN 1.028 nan 8.230 nan 0.000 0.600 765 G N 1.366 110.146 108.800 -0.033 0.000 2.153 765 G HA2 -0.195 3.768 3.960 0.004 0.000 0.252 765 G HA3 -0.195 3.768 3.960 0.004 0.000 0.252 765 G C 0.076 174.936 174.900 -0.067 0.000 0.994 765 G CA 0.154 45.233 45.100 -0.035 0.000 0.698 765 G HN 0.525 nan 8.290 nan 0.000 0.521 766 Q N 0.135 119.867 119.800 -0.113 0.000 2.407 766 Q HA 0.345 4.687 4.340 0.004 0.000 0.214 766 Q C -0.058 175.916 176.000 -0.043 0.000 1.043 766 Q CA -0.463 55.223 55.803 -0.195 0.000 0.983 766 Q CB 0.542 28.923 28.738 -0.594 0.000 1.211 766 Q HN 0.325 nan 8.270 nan 0.000 0.564 767 D N 0.050 120.442 120.400 -0.013 0.000 2.393 767 D HA 0.242 4.885 4.640 0.004 0.000 0.232 767 D C 0.306 176.711 176.300 0.175 0.000 1.192 767 D CA -0.120 53.921 54.000 0.069 0.000 0.882 767 D CB 0.825 41.656 40.800 0.053 0.000 1.038 767 D HN 0.517 nan 8.370 nan 0.000 0.499 768 A N 3.722 126.636 122.820 0.156 0.000 2.070 768 A HA -0.039 4.283 4.320 0.004 0.000 0.220 768 A C 2.046 179.689 177.584 0.098 0.000 1.159 768 A CA 1.462 53.600 52.037 0.167 0.000 0.656 768 A CB -0.187 18.875 19.000 0.103 0.000 0.800 768 A HN 0.606 nan 8.150 nan 0.000 0.453 769 A N -0.796 122.073 122.820 0.081 0.000 2.067 769 A HA -0.142 4.180 4.320 0.004 0.000 0.219 769 A C 1.897 179.514 177.584 0.055 0.000 1.158 769 A CA 1.315 53.383 52.037 0.052 0.000 0.661 769 A CB -0.394 18.633 19.000 0.046 0.000 0.801 769 A HN 0.631 nan 8.150 nan 0.000 0.452 770 Q N -0.591 119.269 119.800 0.099 0.000 2.482 770 Q HA -0.074 4.269 4.340 0.004 0.000 0.209 770 Q C 1.430 177.460 176.000 0.050 0.000 0.961 770 Q CA 0.399 56.266 55.803 0.107 0.000 0.945 770 Q CB -0.198 28.645 28.738 0.176 0.000 1.012 770 Q HN 0.729 nan 8.270 nan 0.000 0.515 771 N N -0.229 118.452 118.700 -0.031 0.000 2.289 771 N HA -0.144 4.599 4.740 0.004 0.000 0.184 771 N C 1.318 176.775 175.510 -0.088 0.000 1.016 771 N CA 0.795 53.752 53.050 -0.155 0.000 0.872 771 N CB 0.075 38.464 38.487 -0.165 0.000 0.973 771 N HN 0.016 nan 8.380 nan 0.000 0.433 772 V N -0.156 119.736 119.914 -0.037 0.000 2.220 772 V HA -0.238 3.884 4.120 0.004 0.000 0.250 772 V C 2.277 178.357 176.094 -0.022 0.000 1.056 772 V CA 2.272 64.555 62.300 -0.028 0.000 1.016 772 V CB -1.266 30.552 31.823 -0.009 0.000 0.639 772 V HN 0.559 nan 8.190 nan 0.000 0.446 773 G N -1.804 106.998 108.800 0.003 0.000 2.453 773 G HA2 -0.116 3.847 3.960 0.004 0.000 0.215 773 G HA3 -0.116 3.847 3.960 0.004 0.000 0.215 773 G C 1.750 176.670 174.900 0.034 0.000 1.147 773 G CA 0.797 45.913 45.100 0.026 0.000 0.802 773 G HN 0.491 nan 8.290 nan 0.000 0.535 774 S N 1.039 116.745 115.700 0.010 0.000 2.423 774 S HA -0.057 4.415 4.470 0.004 0.000 0.231 774 S C 2.510 177.083 174.600 -0.046 0.000 1.014 774 S CA 1.046 59.245 58.200 -0.001 0.000 0.965 774 S CB -0.083 63.104 63.200 -0.022 0.000 0.785 774 S HN 0.307 nan 8.310 nan 0.000 0.495 775 S N 1.899 117.551 115.700 -0.079 0.000 2.515 775 S HA 0.070 4.542 4.470 0.004 0.000 0.231 775 S C 0.489 175.093 174.600 0.007 0.000 0.987 775 S CA -0.001 58.157 58.200 -0.070 0.000 0.936 775 S CB -0.320 62.824 63.200 -0.093 0.000 0.766 775 S HN 0.455 nan 8.310 nan 0.000 0.528 776 N N 1.639 120.378 118.700 0.066 0.000 2.301 776 N HA 0.032 4.774 4.740 0.004 0.000 0.267 776 N C -0.570 175.119 175.510 0.298 0.000 1.304 776 N CA 0.438 53.600 53.050 0.186 0.000 0.851 776 N CB 0.178 38.883 38.487 0.363 0.000 1.070 776 N HN 0.251 nan 8.380 nan 0.000 0.483 777 C N 3.954 123.447 119.300 0.321 0.000 3.006 777 C HA 0.555 5.017 4.460 0.004 0.000 0.359 777 C C -0.718 174.500 174.990 0.381 0.000 1.103 777 C CA -0.997 58.209 59.018 0.313 0.000 1.286 777 C CB 0.416 28.240 27.740 0.140 0.000 1.694 777 C HN 0.754 nan 8.230 nan 0.000 0.511 778 I N 4.836 125.658 120.570 0.421 0.000 2.378 778 I HA 0.559 4.731 4.170 0.004 0.000 0.291 778 I C -0.185 176.039 176.117 0.179 0.000 0.992 778 I CA 0.369 61.875 61.300 0.344 0.000 1.154 778 I CB 1.765 39.989 38.000 0.373 0.000 1.315 778 I HN 0.740 nan 8.210 nan 0.000 0.448 779 T N 8.305 122.947 114.554 0.147 0.000 2.772 779 T HA 0.514 4.866 4.350 0.004 0.000 0.288 779 T C -0.376 174.367 174.700 0.072 0.000 0.994 779 T CA -0.357 61.794 62.100 0.085 0.000 0.951 779 T CB 0.613 69.526 68.868 0.076 0.000 0.933 779 T HN 0.342 nan 8.240 nan 0.000 0.447 780 L N 4.034 125.287 121.223 0.049 0.000 2.329 780 L HA 0.682 5.025 4.340 0.004 0.000 0.279 780 L C -0.234 176.662 176.870 0.043 0.000 1.014 780 L CA -0.774 54.102 54.840 0.061 0.000 0.814 780 L CB 1.760 43.872 42.059 0.089 0.000 1.257 780 L HN 0.426 nan 8.230 nan 0.000 0.424 781 M N 3.605 123.245 119.600 0.066 0.000 2.326 781 M HA 0.424 4.906 4.480 0.004 0.000 0.292 781 M C -1.022 175.345 176.300 0.111 0.000 1.081 781 M CA -0.460 54.880 55.300 0.068 0.000 0.919 781 M CB 2.749 35.371 32.600 0.036 0.000 1.634 781 M HN 0.627 nan 8.290 nan 0.000 0.451 782 E N 1.780 122.082 120.200 0.170 0.000 2.446 782 E HA 0.837 5.189 4.350 0.004 0.000 0.276 782 E C -1.312 175.362 176.600 0.122 0.000 0.969 782 E CA -1.248 55.232 56.400 0.133 0.000 0.800 782 E CB 1.735 31.507 29.700 0.120 0.000 1.341 782 E HN 0.633 nan 8.360 nan 0.000 0.460 783 A N 0.759 123.622 122.820 0.072 0.000 2.351 783 A HA 0.528 4.851 4.320 0.004 0.000 0.257 783 A C -0.118 177.498 177.584 0.053 0.000 1.087 783 A CA -0.021 52.050 52.037 0.056 0.000 0.798 783 A CB 0.960 19.979 19.000 0.032 0.000 1.033 783 A HN 0.442 nan 8.150 nan 0.000 0.488 784 S N -0.492 115.240 115.700 0.053 0.000 2.579 784 S HA 0.764 5.237 4.470 0.004 0.000 0.272 784 S C -0.118 174.500 174.600 0.029 0.000 1.141 784 S CA 0.748 58.973 58.200 0.041 0.000 0.843 784 S CB 1.144 64.398 63.200 0.089 0.000 1.122 784 S HN 2.798 nan 8.310 nan 0.000 0.468 785 G N 3.177 111.986 108.800 0.016 0.000 2.757 785 G HA2 -0.108 3.854 3.960 0.004 0.000 0.638 785 G HA3 -0.108 3.854 3.960 0.004 0.000 0.638 785 G C -2.332 172.572 174.900 0.006 0.000 1.344 785 G CA -0.192 44.916 45.100 0.013 0.000 0.855 785 G HN 0.613 nan 8.290 nan 0.000 0.537 786 P HA 0.043 nan 4.420 nan 0.000 0.218 786 P C 1.569 178.871 177.300 0.003 0.000 1.149 786 P CA 2.562 65.664 63.100 0.003 0.000 0.817 786 P CB -0.001 31.701 31.700 0.003 0.000 0.785 787 T N -5.672 108.886 114.554 0.006 0.000 3.252 787 T HA 0.232 4.585 4.350 0.004 0.000 0.286 787 T C 0.336 175.041 174.700 0.009 0.000 1.013 787 T CA -0.565 61.538 62.100 0.006 0.000 0.914 787 T CB -0.952 67.920 68.868 0.006 0.000 1.131 787 T HN -0.127 nan 8.240 nan 0.000 0.529 788 N N 1.607 120.314 118.700 0.010 0.000 2.725 788 N HA -0.155 4.588 4.740 0.004 0.000 0.249 788 N C 0.348 175.870 175.510 0.019 0.000 1.103 788 N CA 1.128 54.187 53.050 0.015 0.000 0.707 788 N CB -1.148 37.346 38.487 0.011 0.000 1.043 788 N HN 0.740 nan 8.380 nan 0.000 0.553 789 E N -0.632 119.580 120.200 0.020 0.000 2.473 789 E HA 0.047 4.399 4.350 0.004 0.000 0.204 789 E C -0.482 176.134 176.600 0.025 0.000 0.994 789 E CA -0.102 56.310 56.400 0.020 0.000 0.945 789 E CB 0.413 30.122 29.700 0.015 0.000 0.990 789 E HN 0.277 nan 8.360 nan 0.000 0.493 790 D N 1.026 121.445 120.400 0.032 0.000 2.210 790 D HA 0.139 4.781 4.640 0.004 0.000 0.249 790 D C -0.511 175.824 176.300 0.058 0.000 1.062 790 D CA -0.425 53.600 54.000 0.041 0.000 0.891 790 D CB 1.860 42.687 40.800 0.045 0.000 1.186 790 D HN -0.041 nan 8.370 nan 0.000 0.432 791 L N 3.417 124.672 121.223 0.055 0.000 2.261 791 L HA 0.179 4.521 4.340 0.004 0.000 0.289 791 L C -1.014 175.909 176.870 0.088 0.000 1.059 791 L CA -0.588 54.289 54.840 0.062 0.000 0.816 791 L CB 0.136 42.212 42.059 0.028 0.000 1.191 791 L HN 0.242 nan 8.230 nan 0.000 0.431 792 Y N 6.153 126.459 120.300 0.010 0.000 2.335 792 Y HA 0.487 5.038 4.550 0.002 0.000 0.331 792 Y C -0.511 175.397 175.900 0.013 0.000 1.094 792 Y CA -0.230 57.876 58.100 0.010 0.000 1.253 792 Y CB 0.766 39.230 38.460 0.007 0.000 1.203 792 Y HN 0.639 nan 8.280 nan 0.000 0.508 793 I N 6.179 126.326 120.570 -0.704 0.000 2.582 793 I HA 0.568 4.740 4.170 0.004 0.000 0.292 793 I C -1.381 174.334 176.117 -0.670 0.000 1.066 793 I CA -0.331 60.670 61.300 -0.499 0.000 1.053 793 I CB 1.531 39.401 38.000 -0.217 0.000 1.241 793 I HN 0.746 nan 8.210 nan 0.000 0.421 794 S N 5.832 121.304 115.700 -0.380 0.000 2.549 794 S HA 0.679 5.152 4.470 0.004 0.000 0.280 794 S C -1.265 173.294 174.600 -0.069 0.000 1.109 794 S CA -0.673 57.402 58.200 -0.207 0.000 0.905 794 S CB 1.532 64.678 63.200 -0.090 0.000 1.081 794 S HN 0.679 nan 8.310 nan 0.000 0.477 795 C N 2.350 121.627 119.300 -0.038 0.000 2.369 795 C HA 0.825 5.287 4.460 0.004 0.000 0.322 795 C C -0.053 174.943 174.990 0.011 0.000 1.258 795 C CA -0.328 58.693 59.018 0.005 0.000 1.487 795 C CB 1.078 28.820 27.740 0.003 0.000 2.165 795 C HN 0.969 nan 8.230 nan 0.000 0.483 796 T N 4.895 119.468 114.554 0.032 0.000 2.786 796 T HA 0.560 4.913 4.350 0.004 0.000 0.283 796 T C -0.425 174.288 174.700 0.022 0.000 0.992 796 T CA -0.252 61.848 62.100 -0.001 0.000 0.954 796 T CB 0.825 69.669 68.868 -0.041 0.000 0.934 796 T HN 0.565 nan 8.240 nan 0.000 0.440 797 M N 4.713 124.312 119.600 -0.001 0.000 1.999 797 M HA 0.283 4.765 4.480 0.004 0.000 0.299 797 M C -2.133 174.157 176.300 -0.017 0.000 0.900 797 M CA -2.067 53.255 55.300 0.037 0.000 0.904 797 M CB 2.485 35.111 32.600 0.044 0.000 1.477 797 M HN 0.240 nan 8.290 nan 0.000 0.403 798 P HA 0.002 nan 4.420 nan 0.000 0.236 798 P C 0.147 177.428 177.300 -0.032 0.000 1.177 798 P CA 0.673 63.702 63.100 -0.119 0.000 0.773 798 P CB 0.247 31.770 31.700 -0.295 0.000 0.878 799 S N -1.101 114.620 115.700 0.035 0.000 2.300 799 S HA 0.363 4.836 4.470 0.004 0.000 0.172 799 S C -0.225 174.415 174.600 0.067 0.000 1.484 799 S CA -0.641 57.589 58.200 0.051 0.000 1.265 799 S CB -1.072 62.176 63.200 0.079 0.000 1.313 799 S HN -0.098 nan 8.310 nan 0.000 0.387 800 I N 2.255 122.863 120.570 0.062 0.000 2.363 800 I HA 0.216 4.389 4.170 0.004 0.000 0.292 800 I C 0.032 176.213 176.117 0.106 0.000 1.075 800 I CA -0.017 61.344 61.300 0.102 0.000 1.333 800 I CB 0.656 38.708 38.000 0.086 0.000 1.415 800 I HN 0.451 nan 8.210 nan 0.000 0.502 801 E N 7.538 127.835 120.200 0.161 0.000 2.055 801 E HA 0.627 4.980 4.350 0.004 0.000 0.274 801 E C -0.777 175.860 176.600 0.062 0.000 0.949 801 E CA -0.230 56.235 56.400 0.109 0.000 0.775 801 E CB 1.927 31.697 29.700 0.118 0.000 1.097 801 E HN 0.462 nan 8.360 nan 0.000 0.404 802 I N 1.534 122.084 120.570 -0.033 0.000 3.004 802 I HA 0.699 4.871 4.170 0.004 0.000 0.305 802 I C -1.071 174.969 176.117 -0.129 0.000 1.312 802 I CA -0.436 60.770 61.300 -0.157 0.000 0.992 802 I CB 2.176 40.096 38.000 -0.134 0.000 1.282 802 I HN 0.571 nan 8.210 nan 0.000 0.449 803 G N 0.980 109.681 108.800 -0.165 0.000 2.667 803 G HA2 0.427 4.389 3.960 0.004 0.000 0.294 803 G HA3 0.427 4.389 3.960 0.004 0.000 0.294 803 G C -0.404 174.421 174.900 -0.124 0.000 1.467 803 G CA 0.229 45.254 45.100 -0.125 0.000 0.852 803 G HN 0.627 nan 8.290 nan 0.000 0.521 804 T N -2.468 112.025 114.554 -0.102 0.000 3.044 804 T HA 0.476 4.828 4.350 0.004 0.000 0.260 804 T C 0.148 174.807 174.700 -0.069 0.000 1.019 804 T CA 0.008 62.058 62.100 -0.084 0.000 0.921 804 T CB 0.360 69.185 68.868 -0.072 0.000 1.053 804 T HN 0.607 nan 8.240 nan 0.000 0.533 805 V N 0.777 120.647 119.914 -0.074 0.000 2.789 805 V HA 0.818 4.940 4.120 0.004 0.000 0.311 805 V C 0.582 176.647 176.094 -0.049 0.000 1.073 805 V CA 0.015 62.281 62.300 -0.057 0.000 0.921 805 V CB 1.009 32.794 31.823 -0.063 0.000 1.009 805 V HN 0.874 nan 8.190 nan 0.000 0.426 806 G N 2.506 111.287 108.800 -0.031 0.000 2.699 806 G HA2 0.449 4.411 3.960 0.004 0.000 0.686 806 G HA3 0.449 4.411 3.960 0.004 0.000 0.686 806 G C 0.467 175.354 174.900 -0.022 0.000 1.301 806 G CA -0.172 44.916 45.100 -0.021 0.000 0.816 806 G HN 2.363 nan 8.290 nan 0.000 0.595 807 G N -0.148 108.646 108.800 -0.010 0.000 2.596 807 G HA2 0.154 4.116 3.960 0.004 0.000 0.295 807 G HA3 0.154 4.116 3.960 0.004 0.000 0.295 807 G C 1.991 176.888 174.900 -0.004 0.000 1.240 807 G CA 1.999 47.095 45.100 -0.006 0.000 0.985 807 G HN 2.520 nan 8.290 nan 0.000 0.555 808 G N -0.628 108.168 108.800 -0.006 0.000 2.470 808 G HA2 0.119 4.081 3.960 0.004 0.000 0.220 808 G HA3 0.119 4.081 3.960 0.004 0.000 0.220 808 G C 1.891 176.784 174.900 -0.011 0.000 1.121 808 G CA 2.369 47.469 45.100 0.000 0.000 0.766 808 G HN 1.987 nan 8.290 nan 0.000 0.553 809 T N -1.943 112.594 114.554 -0.028 0.000 3.163 809 T HA 0.018 4.371 4.350 0.004 0.000 0.260 809 T C 1.811 176.496 174.700 -0.025 0.000 1.156 809 T CA 0.728 62.807 62.100 -0.034 0.000 1.072 809 T CB -0.200 68.638 68.868 -0.050 0.000 0.937 809 T HN 0.149 nan 8.240 nan 0.000 0.528 810 N N 0.714 119.404 118.700 -0.018 0.000 2.463 810 N HA 0.184 4.926 4.740 0.004 0.000 0.181 810 N C 0.232 175.728 175.510 -0.023 0.000 1.078 810 N CA 0.164 53.203 53.050 -0.017 0.000 0.902 810 N CB -0.033 38.448 38.487 -0.009 0.000 0.970 810 N HN 0.521 nan 8.380 nan 0.000 0.451 811 L N 1.027 122.238 121.223 -0.019 0.000 2.350 811 L HA 0.231 4.573 4.340 0.004 0.000 0.275 811 L C 1.774 178.620 176.870 -0.039 0.000 1.099 811 L CA -0.408 54.414 54.840 -0.030 0.000 0.808 811 L CB 1.299 43.364 42.059 0.010 0.000 1.149 811 L HN -0.105 nan 8.230 nan 0.000 0.442 812 L N 2.244 123.426 121.223 -0.068 0.000 2.109 812 L HA -0.064 4.278 4.340 0.004 0.000 0.207 812 L C -0.449 176.395 176.870 -0.043 0.000 1.086 812 L CA 1.073 55.876 54.840 -0.061 0.000 0.760 812 L CB -1.342 40.665 42.059 -0.086 0.000 0.910 812 L HN 0.581 nan 8.230 nan 0.000 0.437 813 P HA -0.158 nan 4.420 nan 0.000 0.216 813 P C 1.419 178.714 177.300 -0.009 0.000 1.153 813 P CA 1.052 64.141 63.100 -0.019 0.000 0.848 813 P CB 0.087 31.784 31.700 -0.005 0.000 0.787 814 Q N -0.340 119.457 119.800 -0.005 0.000 2.124 814 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 814 Q C 2.290 178.281 176.000 -0.014 0.000 0.977 814 Q CA 1.572 57.372 55.803 -0.006 0.000 0.850 814 Q CB -0.820 27.915 28.738 -0.005 0.000 0.901 814 Q HN 0.405 nan 8.270 nan 0.000 0.429 815 Q N -0.931 118.857 119.800 -0.019 0.000 2.230 815 Q HA -0.017 4.325 4.340 0.004 0.000 0.202 815 Q C 1.935 177.927 176.000 -0.013 0.000 0.963 815 Q CA 0.906 56.697 55.803 -0.019 0.000 0.866 815 Q CB -0.077 28.647 28.738 -0.023 0.000 0.931 815 Q HN 0.417 nan 8.270 nan 0.000 0.452 816 A N 0.219 123.032 122.820 -0.012 0.000 1.902 816 A HA -0.181 4.141 4.320 0.004 0.000 0.217 816 A C 2.242 179.827 177.584 0.001 0.000 1.181 816 A CA 1.177 53.210 52.037 -0.007 0.000 0.623 816 A CB -0.760 18.235 19.000 -0.009 0.000 0.818 816 A HN 0.462 nan 8.150 nan 0.000 0.443 817 C N -0.938 118.363 119.300 0.001 0.000 2.457 817 C HA 0.062 4.524 4.460 0.004 0.000 0.278 817 C C 2.597 177.591 174.990 0.007 0.000 1.309 817 C CA 0.725 59.748 59.018 0.007 0.000 1.735 817 C CB -1.432 26.312 27.740 0.006 0.000 1.992 817 C HN 0.620 nan 8.230 nan 0.000 0.493 818 L N 0.323 121.543 121.223 -0.004 0.000 2.083 818 L HA -0.220 4.122 4.340 0.004 0.000 0.209 818 L C 2.753 179.629 176.870 0.010 0.000 1.083 818 L CA 1.511 56.347 54.840 -0.007 0.000 0.752 818 L CB -0.646 41.400 42.059 -0.022 0.000 0.899 818 L HN 0.452 nan 8.230 nan 0.000 0.433 819 Q N -0.747 119.059 119.800 0.010 0.000 2.167 819 Q HA -0.183 4.159 4.340 0.004 0.000 0.202 819 Q C 2.318 178.337 176.000 0.032 0.000 0.970 819 Q CA 1.281 57.094 55.803 0.017 0.000 0.855 819 Q CB -0.093 28.649 28.738 0.007 0.000 0.911 819 Q HN 0.530 nan 8.270 nan 0.000 0.438 820 M N 0.098 119.718 119.600 0.034 0.000 2.108 820 M HA -0.204 4.278 4.480 0.004 0.000 0.261 820 M C 1.736 178.091 176.300 0.092 0.000 1.066 820 M CA 1.462 56.792 55.300 0.049 0.000 1.107 820 M CB -0.144 32.484 32.600 0.046 0.000 1.356 820 M HN 0.210 nan 8.290 nan 0.000 0.406 821 L N -0.939 120.348 121.223 0.106 0.000 2.554 821 L HA 0.149 4.491 4.340 0.004 0.000 0.226 821 L C 1.313 178.313 176.870 0.217 0.000 1.137 821 L CA 0.257 55.215 54.840 0.195 0.000 0.863 821 L CB -0.490 41.618 42.059 0.082 0.000 0.985 821 L HN 0.617 nan 8.230 nan 0.000 0.451 822 G N 0.689 109.559 108.800 0.118 0.000 2.147 822 G HA2 -0.263 3.700 3.960 0.004 0.000 0.244 822 G HA3 -0.263 3.700 3.960 0.004 0.000 0.244 822 G C 0.612 175.556 174.900 0.074 0.000 1.005 822 G CA 0.403 45.559 45.100 0.093 0.000 0.713 822 G HN 0.363 nan 8.290 nan 0.000 0.515 823 V N -3.167 116.775 119.914 0.047 0.000 3.276 823 V HA 0.489 4.612 4.120 0.004 0.000 0.319 823 V C 0.726 176.816 176.094 -0.007 0.000 1.427 823 V CA 0.412 62.721 62.300 0.015 0.000 1.102 823 V CB 0.868 32.685 31.823 -0.010 0.000 1.020 823 V HN 0.395 nan 8.190 nan 0.000 0.456 824 Q N 1.937 121.736 119.800 -0.002 0.000 2.337 824 Q HA 0.466 4.808 4.340 0.004 0.000 0.270 824 Q C 0.782 176.773 176.000 -0.016 0.000 1.002 824 Q CA 1.830 57.625 55.803 -0.013 0.000 0.888 824 Q CB 0.984 29.718 28.738 -0.008 0.000 1.222 824 Q HN 1.098 nan 8.270 nan 0.000 0.400 825 G N 2.558 111.343 108.800 -0.025 0.000 2.645 825 G HA2 -0.187 3.776 3.960 0.004 0.000 0.239 825 G HA3 -0.187 3.776 3.960 0.004 0.000 0.239 825 G C -0.797 174.083 174.900 -0.032 0.000 1.331 825 G CA -0.265 44.820 45.100 -0.025 0.000 0.890 825 G HN 1.021 nan 8.290 nan 0.000 0.572 826 A N -1.137 121.668 122.820 -0.024 0.000 2.328 826 A HA 0.552 4.874 4.320 0.004 0.000 0.284 826 A C 0.695 178.273 177.584 -0.010 0.000 1.160 826 A CA 0.656 52.675 52.037 -0.030 0.000 0.818 826 A CB 0.767 19.762 19.000 -0.009 0.000 1.087 826 A HN 2.243 nan 8.150 nan 0.000 0.504 827 C N 4.472 123.762 119.300 -0.016 0.000 2.540 827 C HA 0.297 4.759 4.460 0.004 0.000 0.377 827 C C 1.646 176.651 174.990 0.024 0.000 1.274 827 C CA -0.463 58.557 59.018 0.004 0.000 1.718 827 C CB -1.424 26.315 27.740 -0.001 0.000 2.391 827 C HN 0.988 nan 8.230 nan 0.000 0.565 828 K N 3.031 123.451 120.400 0.034 0.000 2.062 828 K HA -0.053 4.270 4.320 0.004 0.000 0.205 828 K C 1.189 177.820 176.600 0.051 0.000 1.051 828 K CA 1.498 57.816 56.287 0.051 0.000 0.941 828 K CB -0.070 32.455 32.500 0.042 0.000 0.719 828 K HN 0.566 nan 8.250 nan 0.000 0.440 829 D N 0.931 121.354 120.400 0.037 0.000 2.144 829 D HA -0.120 4.522 4.640 0.004 0.000 0.199 829 D C 0.208 176.532 176.300 0.040 0.000 0.984 829 D CA 1.169 55.190 54.000 0.035 0.000 0.834 829 D CB -0.154 40.662 40.800 0.026 0.000 0.955 829 D HN 0.195 nan 8.370 nan 0.000 0.465 830 N N 0.058 118.782 118.700 0.039 0.000 2.707 830 N HA 0.181 4.923 4.740 0.004 0.000 0.249 830 N C -2.945 172.585 175.510 0.034 0.000 1.299 830 N CA -1.680 51.393 53.050 0.038 0.000 0.769 830 N CB 1.174 39.678 38.487 0.028 0.000 1.236 830 N HN -0.269 nan 8.380 nan 0.000 0.524 831 P HA 0.207 nan 4.420 nan 0.000 0.264 831 P C 0.868 178.154 177.300 -0.023 0.000 1.193 831 P CA 0.822 63.941 63.100 0.031 0.000 0.763 831 P CB 0.617 32.413 31.700 0.160 0.000 0.810 832 G N 2.811 111.558 108.800 -0.088 0.000 2.213 832 G HA2 -0.287 3.675 3.960 0.004 0.000 0.236 832 G HA3 -0.287 3.675 3.960 0.004 0.000 0.236 832 G C 1.139 176.010 174.900 -0.048 0.000 0.991 832 G CA 0.457 45.507 45.100 -0.083 0.000 0.629 832 G HN 0.526 nan 8.290 nan 0.000 0.517 833 E N 1.233 121.417 120.200 -0.027 0.000 2.150 833 E HA -0.016 4.336 4.350 0.004 0.000 0.193 833 E C 2.224 178.814 176.600 -0.017 0.000 0.985 833 E CA 1.817 58.211 56.400 -0.012 0.000 0.814 833 E CB -0.297 29.406 29.700 0.005 0.000 0.752 833 E HN 0.490 nan 8.360 nan 0.000 0.466 834 N N 0.217 118.901 118.700 -0.027 0.000 2.106 834 N HA -0.082 4.661 4.740 0.004 0.000 0.188 834 N C 1.572 177.052 175.510 -0.050 0.000 1.029 834 N CA 1.595 54.628 53.050 -0.029 0.000 0.848 834 N CB -0.615 37.854 38.487 -0.031 0.000 1.007 834 N HN 0.291 nan 8.380 nan 0.000 0.423 835 A N 1.291 124.073 122.820 -0.064 0.000 1.933 835 A HA -0.079 4.243 4.320 0.004 0.000 0.218 835 A C 2.250 179.798 177.584 -0.061 0.000 1.175 835 A CA 1.036 53.029 52.037 -0.074 0.000 0.628 835 A CB -0.337 18.612 19.000 -0.084 0.000 0.814 835 A HN 0.212 nan 8.150 nan 0.000 0.444 836 R N -1.198 119.274 120.500 -0.048 0.000 2.081 836 R HA -0.163 4.180 4.340 0.004 0.000 0.235 836 R C 2.492 178.764 176.300 -0.047 0.000 1.131 836 R CA 1.633 57.710 56.100 -0.037 0.000 0.960 836 R CB -0.253 30.033 30.300 -0.023 0.000 0.856 836 R HN 0.603 nan 8.270 nan 0.000 0.436 837 Q N 0.920 120.692 119.800 -0.048 0.000 2.124 837 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 837 Q C 1.839 177.754 176.000 -0.143 0.000 0.977 837 Q CA 1.330 57.089 55.803 -0.073 0.000 0.850 837 Q CB -0.220 28.502 28.738 -0.026 0.000 0.901 837 Q HN 0.218 nan 8.270 nan 0.000 0.429 838 L N -0.064 121.090 121.223 -0.115 0.000 2.093 838 L HA 0.080 4.423 4.340 0.004 0.000 0.208 838 L C 2.019 178.828 176.870 -0.101 0.000 1.085 838 L CA 1.983 56.747 54.840 -0.128 0.000 0.755 838 L CB -1.077 40.919 42.059 -0.106 0.000 0.904 838 L HN 0.237 nan 8.230 nan 0.000 0.435 839 A N -0.272 122.506 122.820 -0.071 0.000 1.902 839 A HA -0.229 4.093 4.320 0.004 0.000 0.217 839 A C 2.415 179.967 177.584 -0.053 0.000 1.181 839 A CA 1.844 53.860 52.037 -0.035 0.000 0.623 839 A CB -0.511 18.476 19.000 -0.023 0.000 0.818 839 A HN 0.489 nan 8.150 nan 0.000 0.443 840 R N -0.660 119.790 120.500 -0.084 0.000 2.081 840 R HA -0.029 4.313 4.340 0.004 0.000 0.235 840 R C 1.969 178.186 176.300 -0.138 0.000 1.131 840 R CA 1.576 57.621 56.100 -0.092 0.000 0.960 840 R CB -0.488 29.760 30.300 -0.087 0.000 0.856 840 R HN 0.567 nan 8.270 nan 0.000 0.436 841 I N 0.096 120.526 120.570 -0.233 0.000 2.286 841 I HA -0.259 3.913 4.170 0.004 0.000 0.248 841 I C 2.151 178.182 176.117 -0.142 0.000 1.115 841 I CA 1.054 62.176 61.300 -0.297 0.000 1.392 841 I CB -0.142 37.591 38.000 -0.445 0.000 1.065 841 I HN -0.015 nan 8.210 nan 0.000 0.418 842 V N -0.252 119.613 119.914 -0.082 0.000 2.358 842 V HA -0.341 3.782 4.120 0.004 0.000 0.246 842 V C 2.531 178.607 176.094 -0.030 0.000 1.047 842 V CA 1.912 64.200 62.300 -0.020 0.000 1.035 842 V CB -0.434 31.424 31.823 0.059 0.000 0.658 842 V HN 0.635 nan 8.190 nan 0.000 0.452 843 C N 0.742 120.022 119.300 -0.032 0.000 2.446 843 C HA -0.046 4.416 4.460 0.004 0.000 0.277 843 C C 2.940 177.911 174.990 -0.032 0.000 1.275 843 C CA 0.942 59.944 59.018 -0.026 0.000 1.727 843 C CB -1.488 26.239 27.740 -0.022 0.000 2.010 843 C HN 0.649 nan 8.230 nan 0.000 0.486 844 G N -0.657 108.117 108.800 -0.042 0.000 2.408 844 G HA2 -0.144 3.818 3.960 0.004 0.000 0.217 844 G HA3 -0.144 3.818 3.960 0.004 0.000 0.217 844 G C 1.767 176.652 174.900 -0.025 0.000 1.150 844 G CA 1.567 46.649 45.100 -0.031 0.000 0.776 844 G HN 0.538 nan 8.290 nan 0.000 0.542 845 T N 0.740 115.273 114.554 -0.035 0.000 2.857 845 T HA -0.050 4.302 4.350 0.004 0.000 0.266 845 T C 2.523 177.198 174.700 -0.041 0.000 1.048 845 T CA 0.919 63.001 62.100 -0.030 0.000 1.139 845 T CB -0.125 68.723 68.868 -0.034 0.000 0.874 845 T HN 0.050 nan 8.240 nan 0.000 0.455 846 V N 1.683 121.567 119.914 -0.050 0.000 2.343 846 V HA -0.204 3.919 4.120 0.004 0.000 0.247 846 V C 2.445 178.521 176.094 -0.030 0.000 1.051 846 V CA 1.792 64.055 62.300 -0.062 0.000 1.036 846 V CB -0.553 31.239 31.823 -0.051 0.000 0.654 846 V HN 0.479 nan 8.190 nan 0.000 0.451 847 M N -0.250 119.337 119.600 -0.020 0.000 2.080 847 M HA -0.190 4.292 4.480 0.004 0.000 0.260 847 M C 2.181 178.480 176.300 -0.001 0.000 1.068 847 M CA 2.253 57.545 55.300 -0.014 0.000 1.109 847 M CB -0.309 32.274 32.600 -0.029 0.000 1.342 847 M HN 0.358 nan 8.290 nan 0.000 0.405 848 A N -0.024 122.795 122.820 -0.001 0.000 1.908 848 A HA -0.103 4.219 4.320 0.004 0.000 0.218 848 A C 2.251 179.856 177.584 0.035 0.000 1.181 848 A CA 1.940 53.985 52.037 0.012 0.000 0.627 848 A CB -1.682 17.326 19.000 0.012 0.000 0.818 848 A HN 0.644 nan 8.150 nan 0.000 0.445 849 G N -0.741 108.078 108.800 0.031 0.000 2.408 849 G HA2 -0.152 3.810 3.960 0.004 0.000 0.217 849 G HA3 -0.152 3.810 3.960 0.004 0.000 0.217 849 G C 1.390 176.439 174.900 0.248 0.000 1.150 849 G CA 0.895 46.058 45.100 0.104 0.000 0.776 849 G HN 0.510 nan 8.290 nan 0.000 0.542 850 E N 0.295 120.578 120.200 0.137 0.000 2.106 850 E HA 0.015 4.367 4.350 0.004 0.000 0.192 850 E C 2.604 179.244 176.600 0.067 0.000 0.984 850 E CA 0.147 56.623 56.400 0.126 0.000 0.806 850 E CB -0.266 29.478 29.700 0.074 0.000 0.750 850 E HN 0.391 nan 8.360 nan 0.000 0.458 851 L N 0.628 121.877 121.223 0.043 0.000 1.989 851 L HA -0.206 4.136 4.340 0.004 0.000 0.211 851 L C 2.700 179.583 176.870 0.022 0.000 1.071 851 L CA 1.371 56.223 54.840 0.021 0.000 0.749 851 L CB -0.325 41.740 42.059 0.010 0.000 0.890 851 L HN 0.130 nan 8.230 nan 0.000 0.431 852 S N -0.447 115.276 115.700 0.039 0.000 2.357 852 S HA -0.163 4.309 4.470 0.004 0.000 0.221 852 S C 1.829 176.429 174.600 -0.000 0.000 1.031 852 S CA 1.143 59.359 58.200 0.026 0.000 0.982 852 S CB -0.178 63.047 63.200 0.043 0.000 0.853 852 S HN 0.295 nan 8.310 nan 0.000 0.458 853 L N 1.687 122.901 121.223 -0.016 0.000 2.056 853 L HA 0.082 4.425 4.340 0.004 0.000 0.207 853 L C 2.182 179.001 176.870 -0.085 0.000 1.078 853 L CA 1.848 56.615 54.840 -0.122 0.000 0.749 853 L CB -0.729 41.102 42.059 -0.380 0.000 0.901 853 L HN 0.285 nan 8.230 nan 0.000 0.433 854 M N -0.509 119.063 119.600 -0.045 0.000 2.159 854 M HA -0.112 4.371 4.480 0.004 0.000 0.263 854 M C 2.384 178.672 176.300 -0.021 0.000 1.063 854 M CA 1.684 56.967 55.300 -0.028 0.000 1.110 854 M CB -1.660 30.936 32.600 -0.006 0.000 1.374 854 M HN 0.455 nan 8.290 nan 0.000 0.411 855 A N 0.122 122.933 122.820 -0.014 0.000 1.930 855 A HA 0.076 4.398 4.320 0.004 0.000 0.217 855 A C 2.448 180.022 177.584 -0.015 0.000 1.175 855 A CA 1.810 53.841 52.037 -0.010 0.000 0.627 855 A CB -0.794 18.204 19.000 -0.004 0.000 0.815 855 A HN 0.459 nan 8.150 nan 0.000 0.443 856 A N -0.129 122.677 122.820 -0.024 0.000 1.902 856 A HA -0.054 4.268 4.320 0.004 0.000 0.217 856 A C 2.108 179.673 177.584 -0.031 0.000 1.181 856 A CA 1.521 53.541 52.037 -0.028 0.000 0.623 856 A CB -0.600 18.377 19.000 -0.039 0.000 0.818 856 A HN 0.465 nan 8.150 nan 0.000 0.443 857 L N -0.959 120.240 121.223 -0.039 0.000 2.291 857 L HA -0.109 4.233 4.340 0.004 0.000 0.214 857 L C 2.955 179.811 176.870 -0.023 0.000 1.120 857 L CA 0.676 55.495 54.840 -0.036 0.000 0.799 857 L CB -0.401 41.632 42.059 -0.044 0.000 0.925 857 L HN 0.451 nan 8.230 nan 0.000 0.446 858 A N 0.037 122.846 122.820 -0.017 0.000 1.897 858 A HA -0.049 4.273 4.320 0.004 0.000 0.215 858 A C 2.469 180.048 177.584 -0.009 0.000 1.181 858 A CA 1.521 53.552 52.037 -0.010 0.000 0.620 858 A CB -0.460 18.537 19.000 -0.006 0.000 0.821 858 A HN 0.362 nan 8.150 nan 0.000 0.443 859 A N -1.298 121.516 122.820 -0.010 0.000 1.832 859 A HA 0.471 4.793 4.320 0.004 0.000 0.214 859 A C 1.535 179.113 177.584 -0.010 0.000 1.242 859 A CA 1.797 53.829 52.037 -0.008 0.000 0.603 859 A CB -0.982 18.013 19.000 -0.008 0.000 0.902 859 A HN 2.112 nan 8.150 nan 0.000 0.455 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925