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 3cd0_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVNA KHIPAYKLET LIETHERGVS DATA SEQUENCE IRRQLLSKKL SEPSSLQYLP YRDYNYSLVM GACCENVIGY MPIPVGVAGP DATA SEQUENCE LCLDEKEFQV PMATTEGCLV ASTNRGCRAI GLGGGASSRV LADGMTRGPV DATA SEQUENCE VRLPRACDSA EVKAWLETSE GFAVIKEAFD STSRFARLQK LHTSIAGRNL DATA SEQUENCE YIRFQSRSGD AMGMNMISKG TEKALSKLHE YFPEMQILAV SGNYCTDKKP DATA SEQUENCE AAINWIEGRG KSVVCEAVIP AKVVREVLKT TTEAMIEVNI NKNLVGSAMA DATA SEQUENCE GSIGGYNAHA ANIVTAIYIA CGQDAAQNVG SSNCITLMEA SGPTNEDLYI DATA SEQUENCE SCTMPSIEIG TVGGGTNLLP QQACLQMLGV QGACKDNPGE NARQLARIVC DATA SEQUENCE GTVMAGELSL MAALAAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 444 P HA 0.000 nan 4.420 nan 0.000 0.216 444 P C 0.000 177.300 177.300 0.001 0.000 1.155 444 P CA 0.000 63.104 63.100 0.007 0.000 0.800 444 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 445 N N 0.295 118.996 118.700 0.002 0.000 2.132 445 N HA -0.068 4.673 4.740 0.001 0.000 0.187 445 N C 1.159 176.589 175.510 -0.134 0.000 1.038 445 N CA 1.197 54.234 53.050 -0.022 0.000 0.846 445 N CB 0.165 38.690 38.487 0.063 0.000 1.012 445 N HN 0.577 nan 8.380 nan 0.000 0.429 446 E N 0.589 120.702 120.200 -0.146 0.000 2.358 446 E HA -0.059 4.291 4.350 0.001 0.000 0.195 446 E C 1.440 177.982 176.600 -0.096 0.000 1.010 446 E CA 0.244 56.550 56.400 -0.157 0.000 0.856 446 E CB 0.198 29.820 29.700 -0.131 0.000 0.795 446 E HN 0.368 nan 8.360 nan 0.000 0.504 447 E N -0.473 119.687 120.200 -0.066 0.000 2.107 447 E HA -0.157 4.194 4.350 0.001 0.000 0.191 447 E C 1.653 178.225 176.600 -0.047 0.000 0.982 447 E CA 0.828 57.199 56.400 -0.049 0.000 0.809 447 E CB 0.104 29.786 29.700 -0.031 0.000 0.756 447 E HN 0.296 nan 8.360 nan 0.000 0.459 448 C N 0.299 119.574 119.300 -0.043 0.000 2.450 448 C HA 0.007 4.468 4.460 0.001 0.000 0.279 448 C C 2.464 177.428 174.990 -0.043 0.000 1.335 448 C CA 0.187 59.188 59.018 -0.030 0.000 1.749 448 C CB -0.772 26.961 27.740 -0.012 0.000 1.963 448 C HN 0.446 nan 8.230 nan 0.000 0.501 449 L N 0.196 121.376 121.223 -0.071 0.000 2.141 449 L HA -0.170 4.171 4.340 0.001 0.000 0.209 449 L C 2.841 179.671 176.870 -0.066 0.000 1.094 449 L CA 1.197 55.991 54.840 -0.076 0.000 0.763 449 L CB -0.708 41.282 42.059 -0.116 0.000 0.908 449 L HN 0.399 nan 8.230 nan 0.000 0.437 450 Q N 0.071 119.830 119.800 -0.069 0.000 2.119 450 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 450 Q C 2.300 178.254 176.000 -0.077 0.000 0.972 450 Q CA 1.422 57.184 55.803 -0.068 0.000 0.847 450 Q CB -0.006 28.692 28.738 -0.067 0.000 0.903 450 Q HN 0.587 nan 8.270 nan 0.000 0.433 451 I N 0.240 120.766 120.570 -0.075 0.000 2.761 451 I HA -0.199 3.972 4.170 0.001 0.000 0.261 451 I C 2.063 178.139 176.117 -0.069 0.000 1.198 451 I CA 0.437 61.679 61.300 -0.097 0.000 1.482 451 I CB -0.067 37.892 38.000 -0.067 0.000 1.100 451 I HN 0.097 nan 8.210 nan 0.000 0.445 452 L N 0.455 121.653 121.223 -0.042 0.000 2.291 452 L HA -0.044 4.297 4.340 0.001 0.000 0.214 452 L C 2.399 179.249 176.870 -0.033 0.000 1.120 452 L CA 1.002 55.826 54.840 -0.026 0.000 0.799 452 L CB -0.493 41.552 42.059 -0.024 0.000 0.925 452 L HN 0.313 nan 8.230 nan 0.000 0.446 453 G N -0.795 107.976 108.800 -0.048 0.000 2.744 453 G HA2 -0.097 3.864 3.960 0.001 0.000 0.211 453 G HA3 -0.097 3.864 3.960 0.001 0.000 0.211 453 G C 0.733 175.603 174.900 -0.050 0.000 1.143 453 G CA -0.157 44.916 45.100 -0.045 0.000 0.788 453 G HN 0.256 nan 8.290 nan 0.000 0.534 459 A N -0.352 122.526 122.820 0.097 0.000 1.968 459 A HA 0.100 4.421 4.320 0.001 0.000 0.217 459 A C 2.046 179.681 177.584 0.086 0.000 1.169 459 A CA 2.259 54.340 52.037 0.073 0.000 0.638 459 A CB -0.425 18.595 19.000 0.033 0.000 0.812 459 A HN 0.642 nan 8.150 nan 0.000 0.446 460 K N -1.307 119.149 120.400 0.093 0.000 2.152 460 K HA -0.149 4.172 4.320 0.001 0.000 0.206 460 K C 1.389 177.981 176.600 -0.013 0.000 1.048 460 K CA 1.566 57.864 56.287 0.020 0.000 0.933 460 K CB -0.307 32.178 32.500 -0.025 0.000 0.721 460 K HN 0.416 nan 8.250 nan 0.000 0.447 461 F N 1.143 121.087 119.950 -0.010 0.000 2.259 461 F HA 0.005 4.533 4.527 0.001 0.000 0.298 461 F C 1.095 176.890 175.800 -0.007 0.000 1.088 461 F CA 0.481 58.476 58.000 -0.008 0.000 1.358 461 F CB -0.069 38.925 39.000 -0.010 0.000 1.040 461 F HN -0.084 nan 8.300 nan 0.000 0.505 462 L N -0.295 121.027 121.223 0.165 0.000 2.468 462 L HA 0.113 4.453 4.340 0.001 0.000 0.253 462 L C 0.842 177.741 176.870 0.049 0.000 1.237 462 L CA -0.321 54.573 54.840 0.089 0.000 0.823 462 L CB 0.306 42.403 42.059 0.062 0.000 1.124 462 L HN 0.020 nan 8.230 nan 0.000 0.504 463 S N -1.687 114.034 115.700 0.036 0.000 2.638 463 S HA 0.240 4.711 4.470 0.001 0.000 0.298 463 S C 0.254 174.863 174.600 0.016 0.000 1.111 463 S CA -0.788 57.425 58.200 0.022 0.000 1.027 463 S CB 1.738 64.950 63.200 0.020 0.000 1.064 463 S HN 0.568 nan 8.310 nan 0.000 0.525 464 D N 1.870 122.277 120.400 0.011 0.000 2.104 464 D HA -0.037 4.603 4.640 0.001 0.000 0.194 464 D C 2.182 178.485 176.300 0.004 0.000 0.994 464 D CA 2.185 56.189 54.000 0.006 0.000 0.830 464 D CB -0.660 40.143 40.800 0.005 0.000 0.959 464 D HN 0.746 nan 8.370 nan 0.000 0.452 465 A N 0.393 123.216 122.820 0.006 0.000 2.019 465 A HA -0.188 4.133 4.320 0.001 0.000 0.219 465 A C 1.983 179.572 177.584 0.009 0.000 1.164 465 A CA 1.456 53.496 52.037 0.005 0.000 0.644 465 A CB -0.418 18.585 19.000 0.006 0.000 0.805 465 A HN 0.234 nan 8.150 nan 0.000 0.449 466 E N -0.469 119.739 120.200 0.014 0.000 2.112 466 E HA -0.019 4.332 4.350 0.001 0.000 0.190 466 E C 1.792 178.403 176.600 0.020 0.000 0.979 466 E CA 0.761 57.172 56.400 0.019 0.000 0.814 466 E CB -0.189 29.524 29.700 0.021 0.000 0.762 466 E HN 0.673 nan 8.360 nan 0.000 0.460 467 I N 1.018 121.596 120.570 0.014 0.000 2.226 467 I HA -0.275 3.896 4.170 0.001 0.000 0.245 467 I C 2.211 178.331 176.117 0.005 0.000 1.100 467 I CA 1.151 62.457 61.300 0.009 0.000 1.374 467 I CB -0.134 37.868 38.000 0.003 0.000 1.057 467 I HN 0.108 nan 8.210 nan 0.000 0.413 468 I N 0.051 120.622 120.570 0.001 0.000 2.439 468 I HA -0.273 3.898 4.170 0.001 0.000 0.251 468 I C 2.630 178.746 176.117 -0.001 0.000 1.139 468 I CA 1.057 62.354 61.300 -0.005 0.000 1.438 468 I CB -0.315 37.679 38.000 -0.010 0.000 1.085 468 I HN 0.324 nan 8.210 nan 0.000 0.427 469 Q N 0.716 120.521 119.800 0.009 0.000 2.119 469 Q HA -0.211 4.130 4.340 0.001 0.000 0.201 469 Q C 2.184 178.201 176.000 0.029 0.000 0.972 469 Q CA 1.428 57.240 55.803 0.016 0.000 0.847 469 Q CB 0.119 28.873 28.738 0.027 0.000 0.903 469 Q HN 0.344 nan 8.270 nan 0.000 0.433 470 L N -0.309 120.943 121.223 0.048 0.000 2.201 470 L HA -0.114 4.227 4.340 0.001 0.000 0.212 470 L C 2.074 178.964 176.870 0.033 0.000 1.105 470 L CA 0.958 55.850 54.840 0.087 0.000 0.775 470 L CB -0.396 41.707 42.059 0.073 0.000 0.913 470 L HN 0.098 nan 8.230 nan 0.000 0.440 471 V N -0.994 118.921 119.914 0.001 0.000 2.500 471 V HA -0.143 3.978 4.120 0.001 0.000 0.243 471 V C 1.972 178.046 176.094 -0.033 0.000 1.039 471 V CA 1.368 63.657 62.300 -0.019 0.000 1.053 471 V CB -0.533 31.278 31.823 -0.020 0.000 0.695 471 V HN 0.474 nan 8.190 nan 0.000 0.463 472 N N 0.734 119.415 118.700 -0.032 0.000 2.058 472 N HA -0.036 4.705 4.740 0.001 0.000 0.191 472 N C 0.908 176.379 175.510 -0.064 0.000 1.037 472 N CA 0.993 54.020 53.050 -0.038 0.000 0.848 472 N CB -0.218 38.252 38.487 -0.029 0.000 1.021 472 N HN 0.457 nan 8.380 nan 0.000 0.422 473 A N 1.212 123.976 122.820 -0.093 0.000 2.409 473 A HA 0.126 4.446 4.320 0.001 0.000 0.262 473 A C 0.149 177.597 177.584 -0.227 0.000 1.113 473 A CA -0.216 51.711 52.037 -0.184 0.000 0.790 473 A CB 0.365 19.214 19.000 -0.252 0.000 1.046 473 A HN 0.187 nan 8.150 nan 0.000 0.496 474 K N 2.571 122.839 120.400 -0.220 0.000 3.100 474 K HA 0.063 4.384 4.320 0.001 0.000 0.256 474 K C 0.097 176.643 176.600 -0.089 0.000 1.146 474 K CA -0.248 55.966 56.287 -0.122 0.000 1.233 474 K CB -0.133 32.324 32.500 -0.071 0.000 1.226 474 K HN 0.718 nan 8.250 nan 0.000 0.442 475 H N 0.663 119.721 119.070 -0.021 0.000 2.353 475 H HA 0.030 4.587 4.556 0.001 0.000 0.300 475 H C 0.658 175.964 175.328 -0.038 0.000 1.090 475 H CA 0.920 56.954 56.048 -0.025 0.000 1.327 475 H CB 0.334 30.082 29.762 -0.024 0.000 1.383 475 H HN 0.268 nan 8.280 nan 0.000 0.508 476 I N 1.768 122.383 120.570 0.074 0.000 2.533 476 I HA 0.263 4.434 4.170 0.001 0.000 0.290 476 I C -2.437 173.641 176.117 -0.066 0.000 1.056 476 I CA -2.373 58.918 61.300 -0.015 0.000 1.057 476 I CB 2.643 40.629 38.000 -0.024 0.000 1.240 476 I HN -0.124 nan 8.210 nan 0.000 0.423 477 P HA 0.179 nan 4.420 nan 0.000 0.274 477 P C -0.028 177.146 177.300 -0.209 0.000 1.231 477 P CA -0.296 62.711 63.100 -0.156 0.000 0.790 477 P CB 1.244 32.824 31.700 -0.201 0.000 0.951 478 A N 2.225 124.994 122.820 -0.084 0.000 2.066 478 A HA -0.178 4.142 4.320 0.001 0.000 0.218 478 A C 1.836 179.407 177.584 -0.021 0.000 1.157 478 A CA 1.181 53.194 52.037 -0.041 0.000 0.670 478 A CB -1.579 17.429 19.000 0.014 0.000 0.804 478 A HN 0.719 nan 8.150 nan 0.000 0.453 479 Y N -0.785 119.519 120.300 0.006 0.000 2.509 479 Y HA 0.161 4.712 4.550 0.002 0.000 0.293 479 Y C 1.603 177.509 175.900 0.011 0.000 1.133 479 Y CA 1.058 59.163 58.100 0.008 0.000 1.283 479 Y CB -0.269 38.196 38.460 0.008 0.000 1.001 479 Y HN 0.133 nan 8.280 nan 0.000 0.555 480 K N 0.730 120.857 120.400 -0.456 0.000 2.432 480 K HA 0.107 4.427 4.320 0.001 0.000 0.196 480 K C 1.548 178.088 176.600 -0.101 0.000 1.038 480 K CA 0.613 56.727 56.287 -0.289 0.000 0.986 480 K CB -0.045 32.225 32.500 -0.383 0.000 0.782 480 K HN 0.433 nan 8.250 nan 0.000 0.485 481 L N 0.527 121.707 121.223 -0.071 0.000 2.376 481 L HA -0.094 4.246 4.340 0.001 0.000 0.219 481 L C 2.200 179.070 176.870 0.001 0.000 1.133 481 L CA 0.594 55.415 54.840 -0.031 0.000 0.816 481 L CB -0.232 41.810 42.059 -0.028 0.000 0.933 481 L HN 0.127 nan 8.230 nan 0.000 0.449 482 E N 0.709 120.925 120.200 0.025 0.000 2.110 482 E HA -0.206 4.145 4.350 0.001 0.000 0.193 482 E C 2.113 178.742 176.600 0.049 0.000 0.988 482 E CA 2.152 58.581 56.400 0.049 0.000 0.804 482 E CB 0.025 29.769 29.700 0.073 0.000 0.745 482 E HN 0.502 nan 8.360 nan 0.000 0.458 483 T N -2.275 112.303 114.554 0.039 0.000 3.010 483 T HA 0.028 4.379 4.350 0.001 0.000 0.252 483 T C 1.785 176.494 174.700 0.014 0.000 1.047 483 T CA 0.382 62.502 62.100 0.034 0.000 1.140 483 T CB -0.329 68.562 68.868 0.040 0.000 0.885 483 T HN 0.031 nan 8.240 nan 0.000 0.464 484 L N 1.245 122.470 121.223 0.004 0.000 1.989 484 L HA 0.257 4.598 4.340 0.001 0.000 0.211 484 L C 1.250 178.120 176.870 -0.000 0.000 1.071 484 L CA 1.154 55.993 54.840 -0.002 0.000 0.749 484 L CB -0.836 41.215 42.059 -0.013 0.000 0.890 484 L HN 0.365 nan 8.230 nan 0.000 0.431 485 I N -0.282 120.286 120.570 -0.004 0.000 2.648 485 I HA -0.101 4.070 4.170 0.001 0.000 0.284 485 I C 1.465 177.563 176.117 -0.031 0.000 1.153 485 I CA 0.133 61.427 61.300 -0.010 0.000 1.426 485 I CB 0.905 38.899 38.000 -0.010 0.000 1.381 485 I HN 0.147 nan 8.210 nan 0.000 0.571 486 E N 2.895 123.068 120.200 -0.045 0.000 2.045 486 E HA -0.049 4.302 4.350 0.001 0.000 0.190 486 E C 0.786 177.278 176.600 -0.180 0.000 0.968 486 E CA 0.579 56.929 56.400 -0.083 0.000 0.813 486 E CB 0.169 29.839 29.700 -0.050 0.000 0.780 486 E HN 0.647 nan 8.360 nan 0.000 0.455 487 T N -0.944 113.528 114.554 -0.137 0.000 2.918 487 T HA 0.027 4.377 4.350 0.001 0.000 0.302 487 T C 0.518 175.128 174.700 -0.150 0.000 1.045 487 T CA 0.128 62.132 62.100 -0.161 0.000 1.114 487 T CB 0.472 69.310 68.868 -0.051 0.000 0.965 487 T HN 0.248 nan 8.240 nan 0.000 0.540 488 H N 1.573 120.667 119.070 0.040 0.000 2.403 488 H HA 0.106 4.663 4.556 0.001 0.000 0.298 488 H C 2.179 177.468 175.328 -0.065 0.000 1.059 488 H CA 1.261 57.313 56.048 0.008 0.000 1.363 488 H CB 0.307 30.113 29.762 0.074 0.000 1.410 488 H HN 0.743 nan 8.280 nan 0.000 0.528 489 E N 1.195 121.477 120.200 0.136 0.000 2.110 489 E HA -0.181 4.169 4.350 0.001 0.000 0.193 489 E C 2.234 178.895 176.600 0.103 0.000 0.988 489 E CA 0.552 57.027 56.400 0.124 0.000 0.804 489 E CB 0.145 29.992 29.700 0.245 0.000 0.745 489 E HN 0.308 nan 8.360 nan 0.000 0.458 490 R N -0.408 120.134 120.500 0.069 0.000 2.148 490 R HA -0.055 4.286 4.340 0.001 0.000 0.223 490 R C 2.234 178.534 176.300 0.000 0.000 1.088 490 R CA 0.986 57.114 56.100 0.046 0.000 0.985 490 R CB -0.222 30.094 30.300 0.027 0.000 0.880 490 R HN 0.219 nan 8.270 nan 0.000 0.451 491 G N 0.162 108.956 108.800 -0.011 0.000 2.421 491 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 491 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 491 G C 1.364 176.221 174.900 -0.071 0.000 1.171 491 G CA 0.781 45.866 45.100 -0.025 0.000 0.775 491 G HN 0.184 nan 8.290 nan 0.000 0.543 492 V N 0.924 120.762 119.914 -0.127 0.000 2.332 492 V HA -0.203 3.918 4.120 0.001 0.000 0.248 492 V C 3.076 179.030 176.094 -0.233 0.000 1.055 492 V CA 2.308 64.490 62.300 -0.196 0.000 1.038 492 V CB -0.405 31.234 31.823 -0.307 0.000 0.651 492 V HN 0.517 nan 8.190 nan 0.000 0.450 493 S N -0.289 115.296 115.700 -0.192 0.000 2.356 493 S HA -0.167 4.304 4.470 0.001 0.000 0.223 493 S C 1.894 176.387 174.600 -0.178 0.000 1.032 493 S CA 1.631 59.672 58.200 -0.264 0.000 1.005 493 S CB -0.295 62.891 63.200 -0.024 0.000 0.867 493 S HN 0.375 nan 8.310 nan 0.000 0.449 494 I N 1.882 122.393 120.570 -0.098 0.000 2.252 494 I HA 0.022 4.193 4.170 0.001 0.000 0.245 494 I C 2.580 178.649 176.117 -0.080 0.000 1.102 494 I CA 1.181 62.439 61.300 -0.070 0.000 1.385 494 I CB -0.662 37.314 38.000 -0.040 0.000 1.064 494 I HN 0.310 nan 8.210 nan 0.000 0.414 495 R N 0.395 120.842 120.500 -0.089 0.000 2.096 495 R HA -0.147 4.194 4.340 0.001 0.000 0.235 495 R C 2.400 178.642 176.300 -0.098 0.000 1.127 495 R CA 1.337 57.391 56.100 -0.078 0.000 0.968 495 R CB -0.081 30.178 30.300 -0.069 0.000 0.861 495 R HN 0.241 nan 8.270 nan 0.000 0.440 496 R N -0.173 120.235 120.500 -0.154 0.000 2.092 496 R HA -0.108 4.233 4.340 0.001 0.000 0.231 496 R C 2.430 178.654 176.300 -0.126 0.000 1.119 496 R CA 1.821 57.818 56.100 -0.171 0.000 0.970 496 R CB -0.117 30.003 30.300 -0.300 0.000 0.864 496 R HN 0.396 nan 8.270 nan 0.000 0.440 497 Q N 0.250 119.980 119.800 -0.116 0.000 2.123 497 Q HA -0.050 4.291 4.340 0.001 0.000 0.199 497 Q C 2.148 178.114 176.000 -0.057 0.000 0.966 497 Q CA 0.977 56.732 55.803 -0.080 0.000 0.845 497 Q CB 0.056 28.753 28.738 -0.067 0.000 0.907 497 Q HN 0.320 nan 8.270 nan 0.000 0.439 498 L N 0.091 121.282 121.223 -0.053 0.000 2.093 498 L HA -0.179 4.162 4.340 0.001 0.000 0.208 498 L C 2.228 179.077 176.870 -0.035 0.000 1.085 498 L CA 0.515 55.332 54.840 -0.038 0.000 0.755 498 L CB -0.199 41.842 42.059 -0.032 0.000 0.904 498 L HN 0.242 nan 8.230 nan 0.000 0.435 499 L N -1.148 120.049 121.223 -0.043 0.000 2.109 499 L HA -0.105 4.236 4.340 0.001 0.000 0.207 499 L C 2.562 179.411 176.870 -0.036 0.000 1.086 499 L CA 1.432 56.249 54.840 -0.037 0.000 0.760 499 L CB -0.226 41.807 42.059 -0.043 0.000 0.910 499 L HN 0.056 nan 8.230 nan 0.000 0.437 500 S N -0.462 115.211 115.700 -0.045 0.000 2.382 500 S HA -0.148 4.323 4.470 0.001 0.000 0.228 500 S C 1.881 176.463 174.600 -0.030 0.000 1.027 500 S CA 1.059 59.234 58.200 -0.041 0.000 0.991 500 S CB -0.240 62.929 63.200 -0.051 0.000 0.823 500 S HN 0.390 nan 8.310 nan 0.000 0.469 501 K N 1.347 121.730 120.400 -0.028 0.000 2.211 501 K HA -0.009 4.312 4.320 0.001 0.000 0.203 501 K C 1.596 178.185 176.600 -0.017 0.000 1.050 501 K CA 0.845 57.119 56.287 -0.022 0.000 0.945 501 K CB -0.154 32.333 32.500 -0.021 0.000 0.732 501 K HN 0.376 nan 8.250 nan 0.000 0.451 502 K N 0.609 120.999 120.400 -0.017 0.000 2.486 502 K HA 0.100 4.421 4.320 0.001 0.000 0.194 502 K C 0.765 177.358 176.600 -0.012 0.000 1.033 502 K CA 0.150 56.429 56.287 -0.013 0.000 1.004 502 K CB 0.094 32.587 32.500 -0.012 0.000 0.798 502 K HN 0.053 nan 8.250 nan 0.000 0.495 503 L N 1.002 122.217 121.223 -0.014 0.000 2.399 503 L HA 0.063 4.404 4.340 0.001 0.000 0.266 503 L C 1.673 178.538 176.870 -0.009 0.000 1.114 503 L CA -0.351 54.482 54.840 -0.011 0.000 0.804 503 L CB 1.484 43.535 42.059 -0.013 0.000 1.146 503 L HN 0.084 nan 8.230 nan 0.000 0.451 504 S N -0.285 115.412 115.700 -0.006 0.000 2.453 504 S HA -0.087 4.383 4.470 0.001 0.000 0.231 504 S C 0.650 175.248 174.600 -0.003 0.000 1.005 504 S CA 0.443 58.641 58.200 -0.004 0.000 0.949 504 S CB -0.065 63.133 63.200 -0.002 0.000 0.774 504 S HN 0.613 nan 8.310 nan 0.000 0.510 505 E N 1.852 122.050 120.200 -0.003 0.000 2.346 505 E HA 0.437 4.788 4.350 0.001 0.000 0.239 505 E C -2.468 174.128 176.600 -0.007 0.000 0.943 505 E CA -2.883 53.516 56.400 -0.002 0.000 0.751 505 E CB 1.354 31.056 29.700 0.004 0.000 1.241 505 E HN 0.056 nan 8.360 nan 0.000 0.423 506 P HA -0.091 nan 4.420 nan 0.000 0.225 506 P C 0.525 177.810 177.300 -0.026 0.000 1.148 506 P CA 0.851 63.940 63.100 -0.019 0.000 0.779 506 P CB 0.230 31.919 31.700 -0.018 0.000 0.780 507 S N -2.431 113.257 115.700 -0.021 0.000 2.677 507 S HA 0.187 4.658 4.470 0.001 0.000 0.246 507 S C 1.483 176.069 174.600 -0.023 0.000 1.005 507 S CA -0.228 57.954 58.200 -0.031 0.000 1.062 507 S CB -0.907 62.278 63.200 -0.025 0.000 0.778 507 S HN -0.096 nan 8.310 nan 0.000 0.461 508 S N 1.761 117.451 115.700 -0.017 0.000 2.368 508 S HA 0.156 4.627 4.470 0.001 0.000 0.224 508 S C 1.443 176.041 174.600 -0.004 0.000 1.029 508 S CA 0.902 59.102 58.200 -0.000 0.000 0.988 508 S CB -0.353 62.845 63.200 -0.003 0.000 0.838 508 S HN 0.631 nan 8.310 nan 0.000 0.462 509 L N 1.614 122.817 121.223 -0.034 0.000 2.599 509 L HA 0.092 4.433 4.340 0.001 0.000 0.230 509 L C 2.328 179.155 176.870 -0.070 0.000 1.141 509 L CA 0.160 54.974 54.840 -0.044 0.000 0.877 509 L CB -0.466 41.551 42.059 -0.069 0.000 1.009 509 L HN 0.381 nan 8.230 nan 0.000 0.447 510 Q N 0.660 120.385 119.800 -0.126 0.000 2.062 510 Q HA -0.250 4.091 4.340 0.001 0.000 0.209 510 Q C 1.330 177.102 176.000 -0.381 0.000 0.996 510 Q CA 2.227 57.846 55.803 -0.307 0.000 0.859 510 Q CB -0.080 28.358 28.738 -0.500 0.000 0.920 510 Q HN 0.578 nan 8.270 nan 0.000 0.415 511 Y N -0.689 119.610 120.300 -0.003 0.000 2.457 511 Y HA 0.160 4.711 4.550 0.001 0.000 0.263 511 Y C -0.011 175.866 175.900 -0.039 0.000 1.164 511 Y CA -0.797 57.295 58.100 -0.014 0.000 1.274 511 Y CB 0.631 39.083 38.460 -0.013 0.000 1.097 511 Y HN 0.131 nan 8.280 nan 0.000 0.523 512 L N 4.838 126.090 121.223 0.048 0.000 2.385 512 L HA 0.300 4.641 4.340 0.001 0.000 0.281 512 L C -2.401 174.432 176.870 -0.063 0.000 1.106 512 L CA -2.178 52.644 54.840 -0.029 0.000 0.856 512 L CB 0.095 42.135 42.059 -0.032 0.000 1.186 512 L HN -0.149 nan 8.230 nan 0.000 0.453 513 P HA 0.165 nan 4.420 nan 0.000 0.277 513 P C -1.035 176.059 177.300 -0.343 0.000 1.240 513 P CA 0.116 63.026 63.100 -0.317 0.000 0.798 513 P CB 0.774 32.153 31.700 -0.535 0.000 0.979 514 Y N -1.211 119.003 120.300 -0.144 0.000 2.532 514 Y HA 0.419 4.970 4.550 0.001 0.000 0.282 514 Y C 0.485 176.652 175.900 0.445 0.000 1.013 514 Y CA -0.674 57.540 58.100 0.190 0.000 1.159 514 Y CB 0.008 38.551 38.460 0.139 0.000 1.393 514 Y HN 0.007 nan 8.280 nan 0.000 0.580 515 R N 2.628 122.946 120.500 -0.304 0.000 2.539 515 R HA 0.182 4.523 4.340 0.001 0.000 0.275 515 R C -0.685 175.688 176.300 0.121 0.000 1.077 515 R CA 0.249 56.234 56.100 -0.193 0.000 1.097 515 R CB 0.102 30.184 30.300 -0.363 0.000 1.018 515 R HN 0.234 nan 8.270 nan 0.000 0.483 516 D N 0.960 121.435 120.400 0.124 0.000 2.746 516 D HA -0.252 4.389 4.640 0.001 0.000 0.241 516 D C -1.249 175.111 176.300 0.100 0.000 1.140 516 D CA 1.236 55.292 54.000 0.093 0.000 0.707 516 D CB -0.975 39.854 40.800 0.049 0.000 1.034 516 D HN 0.433 nan 8.370 nan 0.000 0.423 517 Y N 0.212 120.457 120.300 -0.091 0.000 2.513 517 Y HA 0.355 4.906 4.550 0.001 0.000 0.340 517 Y C -0.628 175.035 175.900 -0.395 0.000 1.055 517 Y CA -1.298 56.595 58.100 -0.345 0.000 1.020 517 Y CB 1.266 39.379 38.460 -0.578 0.000 1.301 517 Y HN -0.128 nan 8.280 nan 0.000 0.453 518 N N 4.439 122.414 118.700 -1.208 0.000 2.605 518 N HA 0.038 4.779 4.740 0.001 0.000 0.258 518 N C -0.252 174.860 175.510 -0.663 0.000 1.156 518 N CA 0.477 53.095 53.050 -0.719 0.000 1.008 518 N CB -0.303 37.847 38.487 -0.561 0.000 1.354 518 N HN 0.759 nan 8.380 nan 0.000 0.509 519 Y N 0.247 120.458 120.300 -0.148 0.000 2.561 519 Y HA -0.119 4.431 4.550 0.001 0.000 0.291 519 Y C 2.431 178.220 175.900 -0.185 0.000 1.141 519 Y CA 0.592 58.664 58.100 -0.047 0.000 1.303 519 Y CB 0.161 38.669 38.460 0.079 0.000 1.015 519 Y HN 0.529 nan 8.280 nan 0.000 0.547 520 S N -0.047 115.634 115.700 -0.031 0.000 2.399 520 S HA -0.162 4.309 4.470 0.001 0.000 0.231 520 S C 1.670 176.221 174.600 -0.082 0.000 1.022 520 S CA 1.105 59.258 58.200 -0.079 0.000 0.983 520 S CB -0.711 62.519 63.200 0.051 0.000 0.803 520 S HN 0.527 nan 8.310 nan 0.000 0.480 521 L N 0.720 121.891 121.223 -0.086 0.000 2.270 521 L HA 0.131 4.471 4.340 0.001 0.000 0.210 521 L C 2.416 179.265 176.870 -0.035 0.000 1.104 521 L CA 0.297 55.097 54.840 -0.066 0.000 0.804 521 L CB -0.339 41.665 42.059 -0.091 0.000 0.937 521 L HN 0.231 nan 8.230 nan 0.000 0.450 522 V N -1.050 118.857 119.914 -0.013 0.000 2.535 522 V HA -0.074 4.047 4.120 0.001 0.000 0.246 522 V C 1.173 177.292 176.094 0.042 0.000 1.045 522 V CA 0.666 63.003 62.300 0.062 0.000 1.058 522 V CB -0.240 31.699 31.823 0.193 0.000 0.689 522 V HN 0.240 nan 8.190 nan 0.000 0.461 523 M N 0.940 120.528 119.600 -0.020 0.000 2.227 523 M HA 0.442 4.923 4.480 0.001 0.000 0.349 523 M C 1.137 177.419 176.300 -0.030 0.000 1.443 523 M CA 0.938 56.203 55.300 -0.057 0.000 1.110 523 M CB -0.088 32.365 32.600 -0.244 0.000 1.773 523 M HN 0.358 nan 8.290 nan 0.000 0.463 524 G N 2.622 111.424 108.800 0.005 0.000 2.143 524 G HA2 -0.153 3.808 3.960 0.001 0.000 0.249 524 G HA3 -0.153 3.808 3.960 0.001 0.000 0.249 524 G C 0.449 175.357 174.900 0.014 0.000 0.981 524 G CA 0.476 45.585 45.100 0.014 0.000 0.665 524 G HN 1.104 nan 8.290 nan 0.000 0.528 525 A N -2.699 120.131 122.820 0.016 0.000 1.827 525 A HA 0.515 4.836 4.320 0.001 0.000 0.196 525 A C 1.686 179.283 177.584 0.022 0.000 1.833 525 A CA 1.683 53.729 52.037 0.015 0.000 1.363 525 A CB -0.173 18.831 19.000 0.007 0.000 1.439 525 A HN 0.892 nan 8.150 nan 0.000 0.391 526 C N -1.346 117.973 119.300 0.032 0.000 3.294 526 C HA 0.584 5.045 4.460 0.001 0.000 0.441 526 C C 0.549 175.571 174.990 0.054 0.000 1.364 526 C CA 0.088 59.131 59.018 0.042 0.000 2.059 526 C CB -0.347 27.423 27.740 0.050 0.000 2.925 526 C HN 0.684 nan 8.230 nan 0.000 0.633 527 C N 0.821 120.158 119.300 0.062 0.000 3.284 527 C HA 0.615 5.076 4.460 0.001 0.000 0.338 527 C C -1.933 173.095 174.990 0.063 0.000 1.237 527 C CA -0.259 58.800 59.018 0.069 0.000 1.276 527 C CB 1.131 28.929 27.740 0.097 0.000 1.601 527 C HN 0.536 nan 8.230 nan 0.000 0.494 528 E N 1.599 121.831 120.200 0.054 0.000 2.410 528 E HA 0.547 4.897 4.350 0.001 0.000 0.269 528 E C -0.468 176.158 176.600 0.042 0.000 0.937 528 E CA -0.478 55.949 56.400 0.045 0.000 0.793 528 E CB 0.665 30.386 29.700 0.036 0.000 1.314 528 E HN 0.605 nan 8.360 nan 0.000 0.447 529 N N -0.550 118.170 118.700 0.033 0.000 2.725 529 N HA -0.146 4.595 4.740 0.001 0.000 0.251 529 N C -1.022 174.499 175.510 0.019 0.000 1.031 529 N CA 0.440 53.504 53.050 0.022 0.000 0.720 529 N CB -1.494 37.005 38.487 0.020 0.000 0.930 529 N HN 0.184 nan 8.380 nan 0.000 0.543 530 V N 1.413 121.342 119.914 0.024 0.000 2.508 530 V HA 0.138 4.258 4.120 0.001 0.000 0.281 530 V C 1.869 177.963 176.094 -0.001 0.000 1.041 530 V CA -0.050 62.278 62.300 0.047 0.000 1.016 530 V CB 0.959 32.843 31.823 0.102 0.000 0.984 530 V HN 0.394 nan 8.190 nan 0.000 0.478 531 I N 1.817 122.398 120.570 0.018 0.000 4.154 531 I HA 0.764 4.934 4.170 0.001 0.000 0.334 531 I C 0.695 176.817 176.117 0.009 0.000 1.371 531 I CA 0.346 61.624 61.300 -0.037 0.000 1.110 531 I CB 0.418 38.389 38.000 -0.049 0.000 1.085 531 I HN 0.709 nan 8.210 nan 0.000 0.398 532 G N 1.412 110.299 108.800 0.145 0.000 2.373 532 G HA2 0.201 4.162 3.960 0.001 0.000 0.250 532 G HA3 0.201 4.162 3.960 0.001 0.000 0.250 532 G C -1.814 173.217 174.900 0.218 0.000 1.304 532 G CA -0.222 45.012 45.100 0.223 0.000 0.948 532 G HN 0.451 nan 8.290 nan 0.000 0.474 533 Y N -2.532 117.772 120.300 0.005 0.000 2.597 533 Y HA 0.867 5.417 4.550 0.001 0.000 0.340 533 Y C -0.692 175.162 175.900 -0.077 0.000 1.097 533 Y CA -1.811 56.208 58.100 -0.134 0.000 1.037 533 Y CB 1.942 40.128 38.460 -0.457 0.000 1.305 533 Y HN 0.788 nan 8.280 nan 0.000 0.463 534 M N 3.865 123.534 119.600 0.115 0.000 2.043 534 M HA 0.592 5.073 4.480 0.001 0.000 0.322 534 M C -3.017 173.357 176.300 0.123 0.000 0.962 534 M CA -2.901 52.436 55.300 0.062 0.000 0.927 534 M CB 0.880 33.504 32.600 0.040 0.000 1.466 534 M HN 0.485 nan 8.290 nan 0.000 0.412 535 P HA 0.286 nan 4.420 nan 0.000 0.276 535 P C -1.186 176.154 177.300 0.067 0.000 1.243 535 P CA -0.131 63.044 63.100 0.124 0.000 0.768 535 P CB 0.251 32.028 31.700 0.129 0.000 0.856 536 I N 5.035 125.638 120.570 0.055 0.000 2.355 536 I HA 0.278 4.448 4.170 0.001 0.000 0.288 536 I C -2.126 174.013 176.117 0.035 0.000 0.999 536 I CA -3.175 58.149 61.300 0.040 0.000 1.163 536 I CB 0.756 38.778 38.000 0.037 0.000 1.316 536 I HN 0.148 nan 8.210 nan 0.000 0.454 537 P HA 0.020 nan 4.420 nan 0.000 0.263 537 P C -0.436 176.879 177.300 0.026 0.000 1.175 537 P CA 0.144 63.260 63.100 0.026 0.000 0.761 537 P CB 0.536 32.249 31.700 0.021 0.000 0.794 538 V N 3.709 123.638 119.914 0.025 0.000 2.357 538 V HA 0.610 4.731 4.120 0.001 0.000 0.284 538 V C 0.819 176.926 176.094 0.022 0.000 1.018 538 V CA -0.198 62.117 62.300 0.024 0.000 0.841 538 V CB 1.388 33.224 31.823 0.023 0.000 0.991 538 V HN 0.763 nan 8.190 nan 0.000 0.437 539 G N 2.704 111.518 108.800 0.022 0.000 2.597 539 G HA2 0.670 4.631 3.960 0.001 0.000 0.317 539 G HA3 0.670 4.631 3.960 0.001 0.000 0.317 539 G C -1.336 173.578 174.900 0.024 0.000 1.230 539 G CA -0.703 44.410 45.100 0.022 0.000 0.996 539 G HN 0.625 nan 8.290 nan 0.000 0.490 540 V N -0.291 119.638 119.914 0.024 0.000 2.588 540 V HA 0.782 4.903 4.120 0.001 0.000 0.304 540 V C -0.369 175.742 176.094 0.029 0.000 1.042 540 V CA -0.515 61.802 62.300 0.028 0.000 0.877 540 V CB 1.418 33.257 31.823 0.028 0.000 0.996 540 V HN 1.297 nan 8.190 nan 0.000 0.425 541 A N 4.650 127.490 122.820 0.033 0.000 2.304 541 A HA 1.025 5.346 4.320 0.001 0.000 0.314 541 A C 0.099 177.709 177.584 0.043 0.000 1.187 541 A CA 0.225 52.282 52.037 0.034 0.000 0.810 541 A CB 1.180 20.199 19.000 0.031 0.000 1.183 541 A HN 2.035 nan 8.150 nan 0.000 0.487 542 G N 1.830 110.653 108.800 0.040 0.000 2.316 542 G HA2 0.549 4.510 3.960 0.001 0.000 0.296 542 G HA3 0.549 4.510 3.960 0.001 0.000 0.296 542 G C -3.523 171.395 174.900 0.031 0.000 1.399 542 G CA -0.645 44.482 45.100 0.046 0.000 0.833 542 G HN 0.581 nan 8.290 nan 0.000 0.565 543 P HA 0.456 nan 4.420 nan 0.000 0.280 543 P C -0.617 176.713 177.300 0.050 0.000 1.244 543 P CA -0.468 62.651 63.100 0.033 0.000 0.784 543 P CB 1.644 33.347 31.700 0.006 0.000 0.913 544 L N 4.718 125.997 121.223 0.093 0.000 2.265 544 L HA 0.266 4.607 4.340 0.001 0.000 0.288 544 L C -0.629 176.318 176.870 0.129 0.000 1.058 544 L CA -0.274 54.638 54.840 0.121 0.000 0.809 544 L CB 0.055 42.217 42.059 0.171 0.000 1.179 544 L HN 0.380 nan 8.230 nan 0.000 0.429 545 C N 6.611 125.961 119.300 0.082 0.000 2.135 545 C HA 0.533 4.994 4.460 0.001 0.000 0.345 545 C C -0.155 174.887 174.990 0.086 0.000 1.067 545 C CA -0.700 58.350 59.018 0.053 0.000 1.517 545 C CB -0.970 26.785 27.740 0.024 0.000 1.923 545 C HN 0.669 nan 8.230 nan 0.000 0.466 546 L N 4.124 125.435 121.223 0.145 0.000 2.376 546 L HA 0.461 4.802 4.340 0.001 0.000 0.275 546 L C -0.253 176.719 176.870 0.171 0.000 0.987 546 L CA 0.545 55.496 54.840 0.185 0.000 0.828 546 L CB 0.799 43.030 42.059 0.288 0.000 1.249 546 L HN 0.639 nan 8.230 nan 0.000 0.409 547 D N 4.801 125.263 120.400 0.103 0.000 2.735 547 D HA -0.251 4.389 4.640 0.001 0.000 0.235 547 D C 0.485 176.813 176.300 0.047 0.000 1.175 547 D CA 1.213 55.259 54.000 0.077 0.000 0.683 547 D CB -0.367 40.490 40.800 0.094 0.000 1.008 547 D HN 0.965 nan 8.370 nan 0.000 0.416 548 E N -2.361 117.851 120.200 0.019 0.000 3.799 548 E HA -0.280 4.070 4.350 0.001 0.000 0.320 548 E C 0.313 176.877 176.600 -0.060 0.000 0.760 548 E CA 1.510 57.902 56.400 -0.013 0.000 1.153 548 E CB -0.415 29.282 29.700 -0.006 0.000 1.589 548 E HN 0.529 nan 8.360 nan 0.000 0.448 549 K N 0.223 120.563 120.400 -0.099 0.000 2.280 549 K HA 0.524 4.844 4.320 0.001 0.000 0.234 549 K C -0.354 176.030 176.600 -0.361 0.000 1.028 549 K CA -0.561 55.554 56.287 -0.288 0.000 0.882 549 K CB 1.252 33.472 32.500 -0.466 0.000 1.194 549 K HN -0.057 nan 8.250 nan 0.000 0.458 550 E N 1.063 120.935 120.200 -0.545 0.000 2.246 550 E HA 0.298 4.648 4.350 0.001 0.000 0.266 550 E C -1.447 174.840 176.600 -0.523 0.000 0.880 550 E CA -0.439 55.737 56.400 -0.374 0.000 0.762 550 E CB 1.350 30.940 29.700 -0.184 0.000 1.180 550 E HN 0.263 nan 8.360 nan 0.000 0.416 551 F N 1.517 121.467 119.950 0.001 0.000 2.495 551 F HA 0.269 4.797 4.527 0.002 0.000 0.327 551 F C 0.391 176.192 175.800 0.002 0.000 1.103 551 F CA -1.027 56.974 58.000 0.001 0.000 0.949 551 F CB 1.633 40.634 39.000 0.001 0.000 1.142 551 F HN 0.107 nan 8.300 nan 0.000 0.457 552 Q N 3.272 123.182 119.800 0.183 0.000 2.398 552 Q HA 0.334 4.675 4.340 0.001 0.000 0.251 552 Q C -0.723 175.344 176.000 0.111 0.000 0.999 552 Q CA -0.472 55.397 55.803 0.110 0.000 0.874 552 Q CB 1.757 30.534 28.738 0.066 0.000 1.215 552 Q HN 0.380 nan 8.270 nan 0.000 0.470 553 V N 5.995 125.963 119.914 0.089 0.000 2.385 553 V HA 0.253 4.374 4.120 0.001 0.000 0.269 553 V C -1.893 174.225 176.094 0.040 0.000 1.043 553 V CA -1.524 60.810 62.300 0.057 0.000 0.906 553 V CB 0.915 32.762 31.823 0.040 0.000 0.995 553 V HN 0.542 nan 8.190 nan 0.000 0.467 554 P HA 0.423 nan 4.420 nan 0.000 0.278 554 P C -0.921 176.396 177.300 0.027 0.000 1.238 554 P CA -0.465 62.653 63.100 0.029 0.000 0.794 554 P CB 0.992 32.708 31.700 0.025 0.000 0.955 555 M N 1.705 121.322 119.600 0.027 0.000 2.182 555 M HA 0.431 4.912 4.480 0.001 0.000 0.266 555 M C -0.695 175.622 176.300 0.028 0.000 0.989 555 M CA -0.586 54.731 55.300 0.028 0.000 1.003 555 M CB 2.416 35.029 32.600 0.023 0.000 1.812 555 M HN 0.266 nan 8.290 nan 0.000 0.472 556 A N 2.441 125.281 122.820 0.033 0.000 2.269 556 A HA 0.793 5.114 4.320 0.001 0.000 0.302 556 A C -0.118 177.484 177.584 0.029 0.000 1.266 556 A CA -0.151 51.904 52.037 0.032 0.000 0.894 556 A CB 0.602 19.624 19.000 0.036 0.000 1.147 556 A HN 0.755 nan 8.150 nan 0.000 0.537 557 T N 0.134 114.704 114.554 0.025 0.000 2.786 557 T HA 0.521 4.871 4.350 0.001 0.000 0.316 557 T C 0.316 175.028 174.700 0.020 0.000 1.503 557 T CA 0.363 62.476 62.100 0.022 0.000 1.019 557 T CB 1.290 70.171 68.868 0.022 0.000 1.415 557 T HN 1.107 nan 8.240 nan 0.000 0.496 558 T N -0.794 113.770 114.554 0.017 0.000 3.231 558 T HA 0.390 4.741 4.350 0.001 0.000 0.292 558 T C 0.169 174.875 174.700 0.010 0.000 1.001 558 T CA -0.304 61.803 62.100 0.013 0.000 0.920 558 T CB -0.020 68.854 68.868 0.011 0.000 1.140 558 T HN 0.571 nan 8.240 nan 0.000 0.525 559 E N 1.496 121.704 120.200 0.014 0.000 2.130 559 E HA 0.513 4.864 4.350 0.001 0.000 0.284 559 E C 0.664 177.271 176.600 0.012 0.000 1.018 559 E CA -0.704 55.703 56.400 0.012 0.000 0.817 559 E CB 0.464 30.175 29.700 0.018 0.000 1.078 559 E HN 0.506 nan 8.360 nan 0.000 0.396 560 G N 2.544 111.348 108.800 0.007 0.000 2.491 560 G HA2 0.029 3.990 3.960 0.001 0.000 0.238 560 G HA3 0.029 3.990 3.960 0.001 0.000 0.238 560 G C 0.577 175.481 174.900 0.006 0.000 1.277 560 G CA -0.013 45.090 45.100 0.005 0.000 0.851 560 G HN 0.963 nan 8.290 nan 0.000 0.573 561 C N 0.577 119.882 119.300 0.008 0.000 4.663 561 C HA -0.188 4.272 4.460 0.001 0.000 0.272 561 C C 2.296 177.298 174.990 0.021 0.000 1.566 561 C CA 0.640 59.664 59.018 0.009 0.000 1.735 561 C CB -2.210 25.530 27.740 -0.001 0.000 1.857 561 C HN 0.842 nan 8.230 nan 0.000 0.674 562 L N 1.324 122.565 121.223 0.031 0.000 2.044 562 L HA 0.017 4.357 4.340 0.001 0.000 0.205 562 L C 2.292 179.195 176.870 0.055 0.000 1.075 562 L CA 2.495 57.370 54.840 0.058 0.000 0.747 562 L CB -0.600 41.495 42.059 0.060 0.000 0.903 562 L HN 0.290 nan 8.230 nan 0.000 0.435 563 V N 0.282 120.218 119.914 0.037 0.000 2.358 563 V HA -0.240 3.881 4.120 0.001 0.000 0.246 563 V C 2.816 178.929 176.094 0.031 0.000 1.047 563 V CA 1.571 63.891 62.300 0.032 0.000 1.035 563 V CB -1.423 30.416 31.823 0.025 0.000 0.658 563 V HN 0.597 nan 8.190 nan 0.000 0.452 564 A N -0.805 122.031 122.820 0.026 0.000 1.898 564 A HA -0.216 4.105 4.320 0.001 0.000 0.216 564 A C 2.547 180.147 177.584 0.026 0.000 1.181 564 A CA 2.133 54.183 52.037 0.022 0.000 0.620 564 A CB -0.760 18.250 19.000 0.016 0.000 0.819 564 A HN 0.455 nan 8.150 nan 0.000 0.442 565 S N -0.984 114.735 115.700 0.033 0.000 2.382 565 S HA -0.129 4.341 4.470 0.001 0.000 0.228 565 S C 2.030 176.663 174.600 0.055 0.000 1.027 565 S CA 2.079 60.302 58.200 0.039 0.000 0.991 565 S CB -0.499 62.726 63.200 0.042 0.000 0.823 565 S HN 0.629 nan 8.310 nan 0.000 0.469 566 T N 1.662 116.253 114.554 0.061 0.000 2.867 566 T HA -0.040 4.311 4.350 0.001 0.000 0.268 566 T C 1.706 176.427 174.700 0.036 0.000 1.057 566 T CA 1.367 63.498 62.100 0.051 0.000 1.136 566 T CB -0.519 68.371 68.868 0.037 0.000 0.874 566 T HN 0.463 nan 8.240 nan 0.000 0.466 567 N N 1.138 119.857 118.700 0.033 0.000 2.188 567 N HA -0.046 4.694 4.740 0.001 0.000 0.184 567 N C 1.897 177.422 175.510 0.025 0.000 1.018 567 N CA 0.975 54.041 53.050 0.028 0.000 0.858 567 N CB -0.130 38.372 38.487 0.024 0.000 0.989 567 N HN 0.272 nan 8.380 nan 0.000 0.426 568 R N -0.547 119.967 120.500 0.025 0.000 2.115 568 R HA -0.019 4.321 4.340 0.001 0.000 0.230 568 R C 2.000 178.313 176.300 0.021 0.000 1.111 568 R CA 1.390 57.502 56.100 0.020 0.000 0.976 568 R CB -0.550 29.761 30.300 0.018 0.000 0.870 568 R HN 0.309 nan 8.270 nan 0.000 0.445 569 G N 0.105 108.921 108.800 0.027 0.000 2.408 569 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 569 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 569 G C 1.488 176.400 174.900 0.021 0.000 1.150 569 G CA 0.852 45.967 45.100 0.025 0.000 0.776 569 G HN 0.407 nan 8.290 nan 0.000 0.542 570 C N -0.042 119.272 119.300 0.024 0.000 2.422 570 C HA 0.061 4.522 4.460 0.001 0.000 0.279 570 C C 2.833 177.837 174.990 0.023 0.000 1.305 570 C CA 0.951 59.985 59.018 0.027 0.000 1.757 570 C CB -0.640 27.119 27.740 0.033 0.000 1.962 570 C HN 0.544 nan 8.230 nan 0.000 0.499 571 R N 1.824 122.336 120.500 0.019 0.000 2.073 571 R HA 0.017 4.357 4.340 0.001 0.000 0.229 571 R C 2.072 178.380 176.300 0.014 0.000 1.120 571 R CA 1.972 58.081 56.100 0.016 0.000 0.967 571 R CB -0.639 29.670 30.300 0.014 0.000 0.862 571 R HN 0.378 nan 8.270 nan 0.000 0.436 572 A N 0.234 123.062 122.820 0.014 0.000 1.969 572 A HA -0.010 4.311 4.320 0.001 0.000 0.218 572 A C 2.197 179.788 177.584 0.011 0.000 1.169 572 A CA 1.301 53.344 52.037 0.012 0.000 0.635 572 A CB -0.466 18.540 19.000 0.011 0.000 0.810 572 A HN 0.381 nan 8.150 nan 0.000 0.445 573 I N -0.496 120.081 120.570 0.012 0.000 2.286 573 I HA -0.141 4.030 4.170 0.001 0.000 0.245 573 I C 2.669 178.796 176.117 0.015 0.000 1.104 573 I CA 1.075 62.382 61.300 0.012 0.000 1.397 573 I CB -0.424 37.584 38.000 0.014 0.000 1.072 573 I HN 0.378 nan 8.210 nan 0.000 0.417 574 G N 0.757 109.566 108.800 0.016 0.000 2.422 574 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 574 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 574 G C 1.600 176.506 174.900 0.011 0.000 1.146 574 G CA 0.412 45.520 45.100 0.014 0.000 0.769 574 G HN 0.291 nan 8.290 nan 0.000 0.547 575 L N 0.896 122.126 121.223 0.011 0.000 2.599 575 L HA 0.201 4.542 4.340 0.001 0.000 0.230 575 L C 2.477 179.354 176.870 0.012 0.000 1.141 575 L CA 0.325 55.171 54.840 0.010 0.000 0.877 575 L CB 0.266 42.331 42.059 0.009 0.000 1.009 575 L HN 0.298 nan 8.230 nan 0.000 0.447 576 G N -1.445 107.364 108.800 0.014 0.000 3.126 576 G HA2 0.334 4.295 3.960 0.001 0.000 0.224 576 G HA3 0.334 4.295 3.960 0.001 0.000 0.224 576 G C 1.129 176.041 174.900 0.020 0.000 1.142 576 G CA 0.474 45.584 45.100 0.017 0.000 0.759 576 G HN 0.382 nan 8.290 nan 0.000 0.550 577 G N -1.340 107.470 108.800 0.017 0.000 2.148 577 G HA2 0.340 4.301 3.960 0.001 0.000 0.203 577 G HA3 0.340 4.301 3.960 0.001 0.000 0.203 577 G C 0.866 175.778 174.900 0.020 0.000 0.993 577 G CA 0.438 45.549 45.100 0.018 0.000 0.661 577 G HN 2.062 nan 8.290 nan 0.000 0.518 578 G N -1.187 107.625 108.800 0.020 0.000 2.756 578 G HA2 0.475 4.436 3.960 0.001 0.000 0.678 578 G HA3 0.475 4.436 3.960 0.001 0.000 0.678 578 G C 0.081 174.998 174.900 0.028 0.000 1.349 578 G CA 0.780 45.895 45.100 0.024 0.000 0.847 578 G HN 2.248 nan 8.290 nan 0.000 0.548 579 A N -0.192 122.648 122.820 0.033 0.000 2.337 579 A HA 0.978 5.299 4.320 0.001 0.000 0.331 579 A C 0.343 177.951 177.584 0.041 0.000 1.137 579 A CA 0.560 52.614 52.037 0.029 0.000 0.807 579 A CB 1.626 20.640 19.000 0.023 0.000 1.250 579 A HN 2.016 nan 8.150 nan 0.000 0.468 580 S N 0.214 115.936 115.700 0.037 0.000 2.607 580 S HA 0.868 5.338 4.470 0.001 0.000 0.303 580 S C -0.294 174.326 174.600 0.032 0.000 1.086 580 S CA -0.254 57.970 58.200 0.041 0.000 0.995 580 S CB 1.587 64.814 63.200 0.045 0.000 1.084 580 S HN 1.644 nan 8.310 nan 0.000 0.507 581 S N 1.128 116.846 115.700 0.031 0.000 2.547 581 S HA 0.765 5.235 4.470 0.001 0.000 0.270 581 S C -1.825 172.783 174.600 0.015 0.000 1.150 581 S CA -1.112 57.099 58.200 0.018 0.000 0.850 581 S CB 1.495 64.701 63.200 0.009 0.000 1.118 581 S HN 0.560 nan 8.310 nan 0.000 0.461 582 R N 1.089 121.592 120.500 0.005 0.000 2.604 582 R HA 0.506 4.847 4.340 0.001 0.000 0.281 582 R C -1.490 174.804 176.300 -0.010 0.000 1.020 582 R CA -0.718 55.382 56.100 0.001 0.000 0.899 582 R CB 1.935 32.236 30.300 0.001 0.000 1.205 582 R HN 0.633 nan 8.270 nan 0.000 0.450 583 V N 5.239 125.146 119.914 -0.011 0.000 2.408 583 V HA 0.137 4.258 4.120 0.001 0.000 0.267 583 V C 1.638 177.720 176.094 -0.020 0.000 1.047 583 V CA 0.030 62.319 62.300 -0.018 0.000 0.937 583 V CB 0.827 32.640 31.823 -0.016 0.000 0.999 583 V HN 0.634 nan 8.190 nan 0.000 0.472 584 L N 4.084 125.289 121.223 -0.029 0.000 2.249 584 L HA 0.445 4.786 4.340 0.001 0.000 0.207 584 L C 0.962 177.810 176.870 -0.036 0.000 1.090 584 L CA 0.940 55.759 54.840 -0.036 0.000 0.802 584 L CB -0.054 41.974 42.059 -0.051 0.000 0.947 584 L HN 0.745 nan 8.230 nan 0.000 0.453 585 A N -1.024 121.775 122.820 -0.035 0.000 2.610 585 A HA 0.625 4.946 4.320 0.001 0.000 0.291 585 A C -1.935 175.636 177.584 -0.021 0.000 1.086 585 A CA -0.421 51.598 52.037 -0.031 0.000 0.677 585 A CB 1.873 20.846 19.000 -0.045 0.000 1.278 585 A HN -0.042 nan 8.150 nan 0.000 0.414 586 D N -0.694 119.699 120.400 -0.011 0.000 2.931 586 D HA 0.572 5.213 4.640 0.001 0.000 0.215 586 D C -0.616 175.691 176.300 0.012 0.000 1.297 586 D CA 0.943 54.941 54.000 -0.003 0.000 0.892 586 D CB 1.764 42.561 40.800 -0.005 0.000 1.642 586 D HN 1.612 nan 8.370 nan 0.000 0.560 587 G N 2.423 111.235 108.800 0.020 0.000 1.843 587 G HA2 0.358 4.319 3.960 0.001 0.000 0.278 587 G HA3 0.358 4.319 3.960 0.001 0.000 0.278 587 G C -0.790 174.141 174.900 0.052 0.000 1.708 587 G CA -0.895 44.231 45.100 0.044 0.000 0.918 587 G HN 0.382 nan 8.290 nan 0.000 0.661 588 M N 2.440 122.083 119.600 0.071 0.000 2.245 588 M HA 0.685 5.166 4.480 0.001 0.000 0.330 588 M C 0.859 177.227 176.300 0.113 0.000 1.098 588 M CA 0.025 55.374 55.300 0.081 0.000 1.172 588 M CB 0.686 33.336 32.600 0.084 0.000 1.467 588 M HN 0.898 nan 8.290 nan 0.000 0.454 589 T N 1.763 116.383 114.554 0.111 0.000 2.916 589 T HA 0.872 5.223 4.350 0.001 0.000 0.292 589 T C -0.952 173.848 174.700 0.167 0.000 1.055 589 T CA -1.048 61.139 62.100 0.145 0.000 1.009 589 T CB 1.737 70.668 68.868 0.104 0.000 1.118 589 T HN 0.758 nan 8.240 nan 0.000 0.497 590 R N -0.146 120.493 120.500 0.231 0.000 2.673 590 R HA 0.705 5.046 4.340 0.001 0.000 0.281 590 R C -0.410 176.084 176.300 0.323 0.000 0.991 590 R CA -0.505 55.734 56.100 0.232 0.000 0.896 590 R CB 1.793 32.214 30.300 0.201 0.000 1.201 590 R HN 1.118 nan 8.270 nan 0.000 0.457 591 G N 4.818 113.801 108.800 0.305 0.000 4.782 591 G HA2 0.317 4.278 3.960 0.001 0.000 0.327 591 G HA3 0.317 4.278 3.960 0.001 0.000 0.327 591 G C -2.505 172.618 174.900 0.371 0.000 1.466 591 G CA -1.178 44.164 45.100 0.404 0.000 1.017 591 G HN 0.474 nan 8.290 nan 0.000 0.543 592 P HA 0.128 nan 4.420 nan 0.000 0.269 592 P C -0.205 177.174 177.300 0.130 0.000 1.217 592 P CA -0.087 63.139 63.100 0.209 0.000 0.783 592 P CB 2.209 34.028 31.700 0.199 0.000 0.898 593 V N 3.029 122.947 119.914 0.006 0.000 2.409 593 V HA 0.414 4.535 4.120 0.001 0.000 0.291 593 V C -0.287 175.678 176.094 -0.215 0.000 1.020 593 V CA -0.773 61.367 62.300 -0.265 0.000 0.848 593 V CB 1.492 33.099 31.823 -0.360 0.000 0.990 593 V HN 0.438 nan 8.190 nan 0.000 0.430 594 V N 5.340 125.097 119.914 -0.262 0.000 2.715 594 V HA 0.753 4.874 4.120 0.001 0.000 0.310 594 V C -0.413 175.550 176.094 -0.219 0.000 1.054 594 V CA -0.940 61.247 62.300 -0.188 0.000 0.928 594 V CB 1.928 33.671 31.823 -0.133 0.000 1.007 594 V HN 0.900 nan 8.190 nan 0.000 0.437 595 R N 3.096 123.499 120.500 -0.162 0.000 2.589 595 R HA 0.770 5.111 4.340 0.001 0.000 0.293 595 R C -1.383 174.848 176.300 -0.114 0.000 0.963 595 R CA -0.697 55.320 56.100 -0.138 0.000 0.905 595 R CB 1.971 32.210 30.300 -0.103 0.000 1.144 595 R HN 0.651 nan 8.270 nan 0.000 0.459 596 L N 2.579 123.739 121.223 -0.104 0.000 2.304 596 L HA 0.420 4.761 4.340 0.001 0.000 0.268 596 L C -1.625 175.214 176.870 -0.051 0.000 1.010 596 L CA -2.009 52.785 54.840 -0.078 0.000 0.813 596 L CB 1.552 43.552 42.059 -0.099 0.000 1.315 596 L HN 0.378 nan 8.230 nan 0.000 0.445 597 P HA -0.053 nan 4.420 nan 0.000 0.217 597 P C -0.370 176.919 177.300 -0.018 0.000 1.150 597 P CA 1.269 64.359 63.100 -0.017 0.000 0.832 597 P CB 0.294 31.992 31.700 -0.002 0.000 0.787 598 R N -2.547 117.940 120.500 -0.021 0.000 2.808 598 R HA 0.557 4.898 4.340 0.001 0.000 0.272 598 R C 0.744 177.026 176.300 -0.030 0.000 0.995 598 R CA -0.607 55.482 56.100 -0.019 0.000 0.917 598 R CB 0.507 30.803 30.300 -0.008 0.000 1.217 598 R HN -0.163 nan 8.270 nan 0.000 0.471 599 A N 0.260 123.065 122.820 -0.025 0.000 2.067 599 A HA -0.089 4.232 4.320 0.001 0.000 0.219 599 A C 1.717 179.284 177.584 -0.027 0.000 1.158 599 A CA 1.259 53.278 52.037 -0.030 0.000 0.661 599 A CB -0.547 18.441 19.000 -0.020 0.000 0.801 599 A HN 0.699 nan 8.150 nan 0.000 0.452 600 C N -0.225 119.065 119.300 -0.016 0.000 2.440 600 C HA -0.066 4.395 4.460 0.001 0.000 0.278 600 C C 2.268 177.251 174.990 -0.012 0.000 1.295 600 C CA 0.949 59.963 59.018 -0.007 0.000 1.738 600 C CB -0.910 26.833 27.740 0.005 0.000 1.987 600 C HN 0.616 nan 8.230 nan 0.000 0.492 601 D N 1.297 121.684 120.400 -0.021 0.000 2.103 601 D HA -0.088 4.553 4.640 0.001 0.000 0.199 601 D C 2.312 178.545 176.300 -0.112 0.000 0.978 601 D CA 1.882 55.861 54.000 -0.035 0.000 0.829 601 D CB -0.695 40.091 40.800 -0.022 0.000 0.981 601 D HN 0.595 nan 8.370 nan 0.000 0.464 602 S N 1.230 116.861 115.700 -0.115 0.000 2.382 602 S HA -0.091 4.379 4.470 0.001 0.000 0.228 602 S C 2.216 176.740 174.600 -0.127 0.000 1.027 602 S CA 1.171 59.279 58.200 -0.153 0.000 0.991 602 S CB -0.404 62.720 63.200 -0.127 0.000 0.823 602 S HN 0.264 nan 8.310 nan 0.000 0.469 603 A N 1.800 124.575 122.820 -0.076 0.000 1.902 603 A HA -0.127 4.193 4.320 0.001 0.000 0.217 603 A C 2.198 179.764 177.584 -0.031 0.000 1.181 603 A CA 1.649 53.659 52.037 -0.046 0.000 0.623 603 A CB -0.847 18.140 19.000 -0.021 0.000 0.818 603 A HN 0.675 nan 8.150 nan 0.000 0.443 604 E N -0.307 119.875 120.200 -0.029 0.000 2.077 604 E HA -0.132 4.219 4.350 0.001 0.000 0.193 604 E C 1.847 178.439 176.600 -0.012 0.000 0.989 604 E CA 1.410 57.827 56.400 0.028 0.000 0.800 604 E CB -0.098 29.649 29.700 0.079 0.000 0.746 604 E HN 0.342 nan 8.360 nan 0.000 0.452 605 V N 1.526 121.277 119.914 -0.272 0.000 2.427 605 V HA -0.233 3.888 4.120 0.001 0.000 0.248 605 V C 2.473 178.523 176.094 -0.073 0.000 1.051 605 V CA 1.971 63.997 62.300 -0.457 0.000 1.048 605 V CB -0.510 30.877 31.823 -0.726 0.000 0.666 605 V HN 0.271 nan 8.190 nan 0.000 0.456 606 K N 0.610 120.969 120.400 -0.067 0.000 2.057 606 K HA -0.153 4.167 4.320 0.001 0.000 0.207 606 K C 2.140 178.760 176.600 0.032 0.000 1.049 606 K CA 1.571 57.843 56.287 -0.025 0.000 0.931 606 K CB -0.266 32.199 32.500 -0.058 0.000 0.714 606 K HN 0.419 nan 8.250 nan 0.000 0.440 607 A N 0.264 123.120 122.820 0.060 0.000 1.969 607 A HA -0.162 4.159 4.320 0.001 0.000 0.218 607 A C 1.853 179.526 177.584 0.147 0.000 1.169 607 A CA 1.104 53.190 52.037 0.082 0.000 0.635 607 A CB -0.853 18.198 19.000 0.085 0.000 0.810 607 A HN 0.707 nan 8.150 nan 0.000 0.445 608 W N 0.473 121.799 121.300 0.043 0.000 2.407 608 W HA -0.061 4.599 4.660 0.001 0.000 0.305 608 W C 1.598 178.152 176.519 0.059 0.000 1.196 608 W CA 1.630 59.037 57.345 0.103 0.000 1.311 608 W CB -0.189 29.429 29.460 0.264 0.000 1.135 608 W HN 0.223 nan 8.180 nan 0.000 0.514 609 L N 0.444 121.843 121.223 0.294 0.000 2.275 609 L HA -0.143 4.198 4.340 0.001 0.000 0.215 609 L C 2.014 178.870 176.870 -0.024 0.000 1.119 609 L CA 1.333 56.251 54.840 0.130 0.000 0.790 609 L CB -0.601 41.554 42.059 0.161 0.000 0.919 609 L HN 0.041 nan 8.230 nan 0.000 0.443 610 E N -0.693 119.482 120.200 -0.041 0.000 2.385 610 E HA -0.032 4.319 4.350 0.001 0.000 0.194 610 E C 0.787 177.322 176.600 -0.108 0.000 1.013 610 E CA 0.347 56.694 56.400 -0.087 0.000 0.866 610 E CB 0.222 29.885 29.700 -0.062 0.000 0.832 610 E HN 0.466 nan 8.360 nan 0.000 0.500 611 T N -1.680 112.796 114.554 -0.131 0.000 2.926 611 T HA 0.052 4.403 4.350 0.001 0.000 0.307 611 T C 1.177 175.788 174.700 -0.148 0.000 1.059 611 T CA -0.225 61.787 62.100 -0.148 0.000 1.122 611 T CB 1.776 70.528 68.868 -0.194 0.000 0.972 611 T HN -0.195 nan 8.240 nan 0.000 0.545 612 S N 0.925 116.567 115.700 -0.096 0.000 2.387 612 S HA -0.173 4.298 4.470 0.001 0.000 0.230 612 S C 1.839 176.390 174.600 -0.081 0.000 1.035 612 S CA 1.740 59.912 58.200 -0.047 0.000 1.014 612 S CB -0.536 62.644 63.200 -0.034 0.000 0.836 612 S HN 0.832 nan 8.310 nan 0.000 0.466 613 E N 0.230 120.329 120.200 -0.168 0.000 2.072 613 E HA 0.101 4.452 4.350 0.001 0.000 0.190 613 E C 2.196 178.545 176.600 -0.418 0.000 0.982 613 E CA 0.999 57.272 56.400 -0.212 0.000 0.803 613 E CB -0.910 28.687 29.700 -0.171 0.000 0.755 613 E HN 0.518 nan 8.360 nan 0.000 0.453 614 G N 0.099 108.443 108.800 -0.760 0.000 2.404 614 G HA2 -0.262 3.699 3.960 0.001 0.000 0.215 614 G HA3 -0.262 3.699 3.960 0.001 0.000 0.215 614 G C 1.466 175.958 174.900 -0.680 0.000 1.174 614 G CA 0.537 44.746 45.100 -1.485 0.000 0.780 614 G HN 0.276 nan 8.290 nan 0.000 0.537 615 F N 2.634 122.317 119.950 -0.446 0.000 2.126 615 F HA 0.032 4.560 4.527 0.001 0.000 0.299 615 F C 2.752 178.469 175.800 -0.139 0.000 1.096 615 F CA 1.177 59.046 58.000 -0.220 0.000 1.255 615 F CB -0.444 38.455 39.000 -0.167 0.000 0.997 615 F HN 0.227 nan 8.300 nan 0.000 0.479 616 A N -0.201 122.478 122.820 -0.235 0.000 1.908 616 A HA -0.149 4.171 4.320 0.001 0.000 0.218 616 A C 2.338 179.798 177.584 -0.207 0.000 1.181 616 A CA 2.067 53.954 52.037 -0.249 0.000 0.627 616 A CB -1.403 17.534 19.000 -0.105 0.000 0.818 616 A HN 0.282 nan 8.150 nan 0.000 0.445 617 V N 0.326 120.143 119.914 -0.162 0.000 2.427 617 V HA -0.195 3.926 4.120 0.001 0.000 0.248 617 V C 2.361 178.461 176.094 0.010 0.000 1.051 617 V CA 1.526 63.800 62.300 -0.043 0.000 1.048 617 V CB -0.539 31.275 31.823 -0.015 0.000 0.666 617 V HN 0.508 nan 8.190 nan 0.000 0.456 618 I N 0.179 120.738 120.570 -0.018 0.000 2.353 618 I HA -0.160 4.011 4.170 0.001 0.000 0.248 618 I C 2.380 178.510 176.117 0.021 0.000 1.119 618 I CA 1.487 62.842 61.300 0.092 0.000 1.417 618 I CB -1.074 37.031 38.000 0.175 0.000 1.078 618 I HN 0.362 nan 8.210 nan 0.000 0.421 619 K N 1.221 121.470 120.400 -0.252 0.000 2.063 619 K HA -0.231 4.089 4.320 0.001 0.000 0.208 619 K C 2.119 178.709 176.600 -0.017 0.000 1.048 619 K CA 1.668 57.801 56.287 -0.256 0.000 0.928 619 K CB -0.076 32.087 32.500 -0.562 0.000 0.713 619 K HN 0.230 nan 8.250 nan 0.000 0.442 620 E N -0.391 119.794 120.200 -0.026 0.000 2.072 620 E HA -0.182 4.168 4.350 0.001 0.000 0.191 620 E C 1.790 178.432 176.600 0.069 0.000 0.985 620 E CA 0.960 57.375 56.400 0.024 0.000 0.801 620 E CB -0.089 29.621 29.700 0.016 0.000 0.750 620 E HN 0.460 nan 8.360 nan 0.000 0.452 621 A N 0.715 123.595 122.820 0.100 0.000 1.873 621 A HA -0.177 4.144 4.320 0.001 0.000 0.215 621 A C 1.983 179.636 177.584 0.114 0.000 1.186 621 A CA 1.184 53.286 52.037 0.109 0.000 0.616 621 A CB -0.938 18.146 19.000 0.140 0.000 0.823 621 A HN 0.457 nan 8.150 nan 0.000 0.442 622 F N 1.197 121.160 119.950 0.023 0.000 2.095 622 F HA -0.231 4.297 4.527 0.001 0.000 0.298 622 F C 1.586 177.392 175.800 0.009 0.000 1.104 622 F CA 2.316 60.326 58.000 0.016 0.000 1.232 622 F CB -0.104 38.938 39.000 0.070 0.000 0.987 622 F HN 0.251 nan 8.300 nan 0.000 0.475 623 D N -0.683 119.841 120.400 0.206 0.000 2.277 623 D HA -0.094 4.547 4.640 0.001 0.000 0.208 623 D C 2.451 178.755 176.300 0.007 0.000 0.962 623 D CA 1.246 55.321 54.000 0.124 0.000 0.865 623 D CB -0.414 40.463 40.800 0.129 0.000 0.939 623 D HN 0.374 nan 8.370 nan 0.000 0.510 624 S N -0.296 115.399 115.700 -0.007 0.000 2.447 624 S HA -0.156 4.315 4.470 0.001 0.000 0.233 624 S C 2.001 176.563 174.600 -0.065 0.000 1.006 624 S CA 1.465 59.647 58.200 -0.029 0.000 0.957 624 S CB -0.872 62.320 63.200 -0.012 0.000 0.773 624 S HN 0.356 nan 8.310 nan 0.000 0.507 625 T N -1.438 113.049 114.554 -0.112 0.000 2.995 625 T HA 0.176 4.527 4.350 0.001 0.000 0.269 625 T C 0.779 175.407 174.700 -0.120 0.000 1.091 625 T CA 0.718 62.737 62.100 -0.136 0.000 1.128 625 T CB -0.278 68.456 68.868 -0.223 0.000 0.891 625 T HN 0.448 nan 8.240 nan 0.000 0.492 626 S N -1.045 114.587 115.700 -0.114 0.000 2.565 626 S HA 0.447 4.918 4.470 0.001 0.000 0.269 626 S C 0.529 175.059 174.600 -0.116 0.000 1.153 626 S CA -0.991 57.151 58.200 -0.096 0.000 0.835 626 S CB 1.543 64.707 63.200 -0.060 0.000 1.122 626 S HN 0.215 nan 8.310 nan 0.000 0.462 627 R N 1.098 121.465 120.500 -0.222 0.000 2.080 627 R HA -0.053 4.287 4.340 0.001 0.000 0.236 627 R C 0.987 177.061 176.300 -0.376 0.000 1.137 627 R CA 2.119 57.972 56.100 -0.412 0.000 0.943 627 R CB -0.426 29.398 30.300 -0.792 0.000 0.846 627 R HN 0.703 nan 8.270 nan 0.000 0.431 628 F N 0.434 120.396 119.950 0.020 0.000 2.765 628 F HA 0.262 4.790 4.527 0.001 0.000 0.302 628 F C 0.943 176.788 175.800 0.075 0.000 1.111 628 F CA -0.538 57.487 58.000 0.041 0.000 1.359 628 F CB 0.312 39.332 39.000 0.034 0.000 1.097 628 F HN -0.051 nan 8.300 nan 0.000 0.577 629 A N 1.926 124.857 122.820 0.185 0.000 2.544 629 A HA 0.314 4.635 4.320 0.001 0.000 0.301 629 A C 0.412 178.173 177.584 0.296 0.000 1.368 629 A CA -0.156 52.021 52.037 0.232 0.000 1.045 629 A CB -0.337 18.672 19.000 0.015 0.000 1.129 629 A HN 0.292 nan 8.150 nan 0.000 0.540 630 R N 2.812 123.496 120.500 0.307 0.000 2.352 630 R HA 0.219 4.560 4.340 0.001 0.000 0.304 630 R C -1.110 175.300 176.300 0.184 0.000 1.104 630 R CA -0.836 55.396 56.100 0.221 0.000 0.991 630 R CB 1.127 31.521 30.300 0.158 0.000 1.140 630 R HN 0.673 nan 8.270 nan 0.000 0.540 631 L N 3.478 124.775 121.223 0.123 0.000 2.534 631 L HA -0.000 4.340 4.340 0.001 0.000 0.271 631 L C 0.143 177.068 176.870 0.091 0.000 1.178 631 L CA 0.945 55.722 54.840 -0.105 0.000 0.907 631 L CB 0.525 42.377 42.059 -0.345 0.000 1.164 631 L HN 0.487 nan 8.230 nan 0.000 0.482 632 Q N 3.559 123.421 119.800 0.103 0.000 2.162 632 Q HA 0.280 4.621 4.340 0.001 0.000 0.197 632 Q C -0.359 175.740 176.000 0.165 0.000 1.013 632 Q CA -0.953 54.940 55.803 0.150 0.000 1.040 632 Q CB 0.551 29.326 28.738 0.061 0.000 1.114 632 Q HN 0.459 nan 8.270 nan 0.000 0.547 633 K N 1.303 121.676 120.400 -0.045 0.000 2.511 633 K HA -0.009 4.312 4.320 0.001 0.000 0.280 633 K C -0.732 175.752 176.600 -0.194 0.000 1.008 633 K CA 0.128 56.217 56.287 -0.330 0.000 1.050 633 K CB 0.116 32.449 32.500 -0.279 0.000 0.889 633 K HN 0.441 nan 8.250 nan 0.000 0.484 634 L N 3.535 124.599 121.223 -0.265 0.000 2.417 634 L HA 0.103 4.443 4.340 0.001 0.000 0.268 634 L C 0.110 176.948 176.870 -0.054 0.000 1.158 634 L CA -0.218 54.538 54.840 -0.140 0.000 0.819 634 L CB 0.449 42.412 42.059 -0.159 0.000 1.112 634 L HN 0.680 nan 8.230 nan 0.000 0.458 635 H N 1.269 120.288 119.070 -0.084 0.000 2.589 635 H HA 0.466 5.023 4.556 0.001 0.000 0.335 635 H C -0.723 174.660 175.328 0.092 0.000 1.019 635 H CA -0.571 55.478 56.048 0.001 0.000 1.213 635 H CB 1.371 31.149 29.762 0.026 0.000 1.472 635 H HN 0.625 nan 8.280 nan 0.000 0.508 636 T N 1.576 115.902 114.554 -0.381 0.000 2.916 636 T HA 0.739 5.089 4.350 0.001 0.000 0.292 636 T C -0.709 173.793 174.700 -0.330 0.000 1.055 636 T CA -0.988 60.958 62.100 -0.257 0.000 1.009 636 T CB 1.768 70.532 68.868 -0.172 0.000 1.118 636 T HN 0.454 nan 8.240 nan 0.000 0.497 637 S N 0.694 116.226 115.700 -0.280 0.000 2.540 637 S HA 0.618 5.089 4.470 0.001 0.000 0.275 637 S C -0.921 173.623 174.600 -0.092 0.000 1.123 637 S CA -0.742 57.342 58.200 -0.192 0.000 0.907 637 S CB 1.028 64.099 63.200 -0.215 0.000 1.081 637 S HN 0.744 nan 8.310 nan 0.000 0.476 638 I N 2.345 122.887 120.570 -0.046 0.000 2.392 638 I HA 0.601 4.771 4.170 0.001 0.000 0.295 638 I C 0.035 176.174 176.117 0.037 0.000 0.985 638 I CA -0.437 60.857 61.300 -0.010 0.000 1.221 638 I CB 1.528 39.505 38.000 -0.038 0.000 1.366 638 I HN 0.731 nan 8.210 nan 0.000 0.467 639 A N 5.292 128.167 122.820 0.092 0.000 2.842 639 A HA 0.683 5.004 4.320 0.001 0.000 0.339 639 A C 0.473 178.084 177.584 0.044 0.000 1.177 639 A CA 0.162 52.252 52.037 0.088 0.000 0.797 639 A CB 0.040 19.146 19.000 0.177 0.000 1.094 639 A HN 1.075 nan 8.150 nan 0.000 0.474 640 G N 2.692 111.499 108.800 0.013 0.000 2.543 640 G HA2 -0.375 3.586 3.960 0.001 0.000 0.286 640 G HA3 -0.375 3.586 3.960 0.001 0.000 0.286 640 G C 1.062 175.947 174.900 -0.025 0.000 1.153 640 G CA 0.698 45.796 45.100 -0.004 0.000 0.968 640 G HN 1.483 nan 8.290 nan 0.000 0.544 641 R N 1.334 121.814 120.500 -0.034 0.000 2.310 641 R HA 0.207 4.548 4.340 0.001 0.000 0.202 641 R C 0.181 176.423 176.300 -0.096 0.000 0.933 641 R CA 0.411 56.476 56.100 -0.058 0.000 1.054 641 R CB -0.220 30.051 30.300 -0.047 0.000 0.985 641 R HN 0.374 nan 8.270 nan 0.000 0.489 642 N N 1.534 120.173 118.700 -0.101 0.000 2.529 642 N HA 0.178 4.919 4.740 0.001 0.000 0.278 642 N C -1.182 174.184 175.510 -0.240 0.000 1.146 642 N CA -0.380 52.542 53.050 -0.214 0.000 0.980 642 N CB 1.446 39.804 38.487 -0.215 0.000 1.124 642 N HN 0.092 nan 8.380 nan 0.000 0.458 643 L N 2.622 123.622 121.223 -0.371 0.000 2.406 643 L HA 0.427 4.768 4.340 0.001 0.000 0.272 643 L C -1.800 174.803 176.870 -0.445 0.000 0.980 643 L CA -0.718 53.944 54.840 -0.297 0.000 0.831 643 L CB 0.706 42.638 42.059 -0.212 0.000 1.253 643 L HN 0.408 nan 8.230 nan 0.000 0.406 644 Y N 5.818 125.945 120.300 -0.288 0.000 2.335 644 Y HA 0.627 5.178 4.550 0.000 0.000 0.339 644 Y C -0.069 175.652 175.900 -0.300 0.000 0.987 644 Y CA -0.408 57.466 58.100 -0.377 0.000 1.140 644 Y CB 1.276 39.229 38.460 -0.844 0.000 1.173 644 Y HN 0.406 nan 8.280 nan 0.000 0.486 645 I N 4.157 124.758 120.570 0.052 0.000 2.418 645 I HA 0.407 4.578 4.170 0.001 0.000 0.287 645 I C -0.218 176.019 176.117 0.200 0.000 1.008 645 I CA -0.822 60.501 61.300 0.038 0.000 1.104 645 I CB 1.703 39.671 38.000 -0.053 0.000 1.264 645 I HN 0.462 nan 8.210 nan 0.000 0.438 646 R N 6.379 127.002 120.500 0.205 0.000 2.369 646 R HA 0.411 4.751 4.340 0.001 0.000 0.310 646 R C -1.225 175.129 176.300 0.090 0.000 1.141 646 R CA -0.597 55.668 56.100 0.276 0.000 1.116 646 R CB 0.343 30.839 30.300 0.327 0.000 1.135 646 R HN 0.356 nan 8.270 nan 0.000 0.529 647 F N 2.260 122.287 119.950 0.129 0.000 2.456 647 F HA 0.154 4.681 4.527 0.001 0.000 0.358 647 F C 0.703 176.518 175.800 0.026 0.000 1.095 647 F CA 0.333 58.348 58.000 0.025 0.000 1.216 647 F CB 1.041 40.065 39.000 0.041 0.000 1.125 647 F HN 0.369 nan 8.300 nan 0.000 0.549 648 Q N 2.694 122.557 119.800 0.106 0.000 2.285 648 Q HA 0.581 4.922 4.340 0.001 0.000 0.269 648 Q C -1.243 174.799 176.000 0.070 0.000 1.030 648 Q CA -0.534 55.326 55.803 0.095 0.000 0.788 648 Q CB 1.979 30.749 28.738 0.053 0.000 1.266 648 Q HN 0.730 nan 8.270 nan 0.000 0.438 649 S N 3.148 118.932 115.700 0.140 0.000 2.550 649 S HA 0.559 5.030 4.470 0.001 0.000 0.270 649 S C -1.050 173.645 174.600 0.158 0.000 1.145 649 S CA -0.817 57.485 58.200 0.170 0.000 0.852 649 S CB 1.443 64.833 63.200 0.317 0.000 1.119 649 S HN 0.739 nan 8.310 nan 0.000 0.465 650 R N 0.940 121.522 120.500 0.137 0.000 2.827 650 R HA 0.334 4.675 4.340 0.001 0.000 0.269 650 R C 0.416 176.792 176.300 0.127 0.000 1.048 650 R CA 0.624 56.784 56.100 0.101 0.000 1.173 650 R CB 0.389 30.740 30.300 0.085 0.000 1.070 650 R HN 0.843 nan 8.270 nan 0.000 0.498 651 S N -0.965 114.763 115.700 0.047 0.000 3.073 651 S HA 0.228 4.698 4.470 0.001 0.000 0.252 651 S C 0.797 175.277 174.600 -0.201 0.000 0.953 651 S CA -0.222 57.997 58.200 0.032 0.000 1.105 651 S CB 0.824 64.046 63.200 0.036 0.000 1.070 651 S HN 1.070 nan 8.310 nan 0.000 0.574 652 G N 3.254 111.804 108.800 -0.417 0.000 2.622 652 G HA2 -0.346 3.615 3.960 0.001 0.000 0.307 652 G HA3 -0.346 3.615 3.960 0.001 0.000 0.307 652 G C 0.184 174.838 174.900 -0.411 0.000 1.226 652 G CA 0.876 45.485 45.100 -0.818 0.000 0.997 652 G HN 0.457 nan 8.290 nan 0.000 0.551 653 D N 1.860 122.029 120.400 -0.386 0.000 2.360 653 D HA 0.395 5.035 4.640 0.001 0.000 0.210 653 D C 1.490 177.703 176.300 -0.144 0.000 1.047 653 D CA 0.784 54.660 54.000 -0.206 0.000 0.854 653 D CB 0.167 40.868 40.800 -0.165 0.000 0.936 653 D HN 0.751 nan 8.370 nan 0.000 0.514 654 A N 1.287 124.023 122.820 -0.139 0.000 2.386 654 A HA 0.117 4.438 4.320 0.001 0.000 0.248 654 A C 1.386 178.935 177.584 -0.059 0.000 1.082 654 A CA -0.289 51.703 52.037 -0.074 0.000 0.789 654 A CB 0.791 19.770 19.000 -0.035 0.000 1.025 654 A HN 0.003 nan 8.150 nan 0.000 0.490 655 M N 1.368 120.941 119.600 -0.046 0.000 2.117 655 M HA -0.044 4.436 4.480 0.001 0.000 0.262 655 M C 1.341 177.641 176.300 0.000 0.000 1.065 655 M CA 2.665 57.946 55.300 -0.032 0.000 1.114 655 M CB -0.647 31.932 32.600 -0.035 0.000 1.361 655 M HN 1.630 nan 8.290 nan 0.000 0.408 656 G N -1.027 107.780 108.800 0.011 0.000 2.184 656 G HA2 -0.208 3.753 3.960 0.001 0.000 0.206 656 G HA3 -0.208 3.753 3.960 0.001 0.000 0.206 656 G C 0.828 175.758 174.900 0.051 0.000 0.995 656 G CA 0.481 45.603 45.100 0.037 0.000 0.651 656 G HN 0.365 nan 8.290 nan 0.000 0.511 657 M N 0.603 120.228 119.600 0.041 0.000 2.059 657 M HA -0.045 4.435 4.480 0.001 0.000 0.259 657 M C 2.339 178.662 176.300 0.038 0.000 1.072 657 M CA 1.742 57.071 55.300 0.048 0.000 1.117 657 M CB -0.877 31.748 32.600 0.042 0.000 1.320 657 M HN 0.316 nan 8.290 nan 0.000 0.408 658 N N -0.101 118.613 118.700 0.024 0.000 2.309 658 N HA -0.132 4.609 4.740 0.001 0.000 0.182 658 N C 1.664 177.170 175.510 -0.005 0.000 1.018 658 N CA 0.940 53.996 53.050 0.010 0.000 0.876 658 N CB -0.230 38.261 38.487 0.007 0.000 0.972 658 N HN 0.392 nan 8.380 nan 0.000 0.434 659 M N 0.348 119.951 119.600 0.006 0.000 2.156 659 M HA -0.030 4.450 4.480 0.001 0.000 0.264 659 M C 1.462 177.731 176.300 -0.052 0.000 1.067 659 M CA 1.059 56.350 55.300 -0.014 0.000 1.131 659 M CB -0.074 32.545 32.600 0.032 0.000 1.368 659 M HN -0.076 nan 8.290 nan 0.000 0.416 660 I N 0.669 121.256 120.570 0.028 0.000 2.617 660 I HA -0.190 3.981 4.170 0.001 0.000 0.256 660 I C 2.608 178.742 176.117 0.029 0.000 1.167 660 I CA 1.206 62.569 61.300 0.104 0.000 1.469 660 I CB -0.302 37.836 38.000 0.229 0.000 1.098 660 I HN 0.391 nan 8.210 nan 0.000 0.436 661 S N -0.065 115.634 115.700 -0.002 0.000 2.387 661 S HA -0.175 4.296 4.470 0.001 0.000 0.226 661 S C 2.105 176.648 174.600 -0.096 0.000 1.026 661 S CA 0.786 58.969 58.200 -0.028 0.000 0.972 661 S CB -0.385 62.812 63.200 -0.004 0.000 0.814 661 S HN 0.342 nan 8.310 nan 0.000 0.477 662 K N 1.130 121.457 120.400 -0.122 0.000 2.026 662 K HA -0.024 4.297 4.320 0.001 0.000 0.208 662 K C 2.382 178.820 176.600 -0.270 0.000 1.048 662 K CA 1.288 57.481 56.287 -0.157 0.000 0.929 662 K CB -0.830 31.587 32.500 -0.139 0.000 0.713 662 K HN 0.540 nan 8.250 nan 0.000 0.439 663 G N -0.029 108.479 108.800 -0.487 0.000 2.408 663 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 663 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 663 G C 1.452 176.057 174.900 -0.492 0.000 1.150 663 G CA 1.188 45.708 45.100 -0.966 0.000 0.776 663 G HN 0.247 nan 8.290 nan 0.000 0.542 664 T N 0.705 115.087 114.554 -0.287 0.000 2.746 664 T HA -0.064 4.287 4.350 0.001 0.000 0.267 664 T C 2.184 176.708 174.700 -0.295 0.000 1.039 664 T CA 1.524 63.357 62.100 -0.446 0.000 1.142 664 T CB -0.144 68.518 68.868 -0.343 0.000 0.866 664 T HN 0.443 nan 8.240 nan 0.000 0.444 665 E N 0.541 120.641 120.200 -0.167 0.000 2.051 665 E HA -0.132 4.219 4.350 0.001 0.000 0.192 665 E C 2.289 178.860 176.600 -0.049 0.000 0.991 665 E CA 1.083 57.432 56.400 -0.085 0.000 0.799 665 E CB -0.050 29.613 29.700 -0.061 0.000 0.748 665 E HN 0.236 nan 8.360 nan 0.000 0.449 666 K N 0.234 120.594 120.400 -0.065 0.000 2.148 666 K HA -0.053 4.268 4.320 0.001 0.000 0.204 666 K C 1.783 178.412 176.600 0.047 0.000 1.050 666 K CA 0.958 57.236 56.287 -0.015 0.000 0.942 666 K CB -0.003 32.470 32.500 -0.045 0.000 0.724 666 K HN 0.100 nan 8.250 nan 0.000 0.446 667 A N 0.370 123.221 122.820 0.051 0.000 1.898 667 A HA -0.079 4.242 4.320 0.001 0.000 0.216 667 A C 1.948 179.656 177.584 0.206 0.000 1.181 667 A CA 1.140 53.285 52.037 0.180 0.000 0.620 667 A CB -0.511 18.644 19.000 0.258 0.000 0.819 667 A HN 0.252 nan 8.150 nan 0.000 0.442 668 L N -0.717 120.580 121.223 0.123 0.000 2.291 668 L HA -0.069 4.271 4.340 0.001 0.000 0.214 668 L C 2.722 179.684 176.870 0.153 0.000 1.120 668 L CA 1.037 55.970 54.840 0.154 0.000 0.799 668 L CB -0.247 41.863 42.059 0.085 0.000 0.925 668 L HN 0.443 nan 8.230 nan 0.000 0.446 669 S N 0.100 115.880 115.700 0.134 0.000 2.387 669 S HA -0.173 4.298 4.470 0.001 0.000 0.226 669 S C 2.027 176.739 174.600 0.186 0.000 1.026 669 S CA 1.291 59.585 58.200 0.158 0.000 0.972 669 S CB 0.066 63.327 63.200 0.101 0.000 0.814 669 S HN 0.217 nan 8.310 nan 0.000 0.477 670 K N 1.185 121.699 120.400 0.190 0.000 2.097 670 K HA 0.088 4.409 4.320 0.001 0.000 0.205 670 K C 1.865 178.644 176.600 0.298 0.000 1.050 670 K CA 0.988 57.417 56.287 0.237 0.000 0.938 670 K CB -0.804 31.837 32.500 0.236 0.000 0.718 670 K HN 0.332 nan 8.250 nan 0.000 0.442 671 L N 0.619 121.998 121.223 0.261 0.000 2.083 671 L HA -0.120 4.221 4.340 0.001 0.000 0.209 671 L C 2.186 179.226 176.870 0.282 0.000 1.083 671 L CA 1.960 56.934 54.840 0.223 0.000 0.752 671 L CB -0.697 41.489 42.059 0.213 0.000 0.899 671 L HN 0.489 nan 8.230 nan 0.000 0.433 672 H N -1.016 118.136 119.070 0.137 0.000 2.421 672 H HA -0.166 4.391 4.556 0.002 0.000 0.298 672 H C 1.849 177.214 175.328 0.061 0.000 1.087 672 H CA 1.424 57.531 56.048 0.098 0.000 1.330 672 H CB 0.419 30.220 29.762 0.066 0.000 1.388 672 H HN 0.514 nan 8.280 nan 0.000 0.526 673 E N -0.354 119.915 120.200 0.114 0.000 2.152 673 E HA -0.153 4.198 4.350 0.001 0.000 0.192 673 E C 1.378 177.875 176.600 -0.172 0.000 0.983 673 E CA 0.801 57.165 56.400 -0.060 0.000 0.818 673 E CB 0.081 29.757 29.700 -0.040 0.000 0.758 673 E HN 0.584 nan 8.360 nan 0.000 0.467 674 Y N -1.031 119.132 120.300 -0.228 0.000 2.457 674 Y HA 0.034 4.585 4.550 0.001 0.000 0.292 674 Y C 0.271 175.629 175.900 -0.905 0.000 1.125 674 Y CA 0.598 58.346 58.100 -0.587 0.000 1.254 674 Y CB 0.447 38.382 38.460 -0.875 0.000 1.012 674 Y HN -0.094 nan 8.280 nan 0.000 0.555 675 F N -0.056 119.871 119.950 -0.039 0.000 2.872 675 F HA 0.307 4.835 4.527 0.002 0.000 0.365 675 F C -1.951 173.898 175.800 0.081 0.000 1.296 675 F CA -2.139 55.839 58.000 -0.036 0.000 1.199 675 F CB 1.151 40.094 39.000 -0.095 0.000 1.687 675 F HN -0.201 nan 8.300 nan 0.000 0.604 676 P HA -0.201 nan 4.420 nan 0.000 0.216 676 P C 1.001 178.451 177.300 0.250 0.000 1.150 676 P CA 1.566 64.779 63.100 0.188 0.000 0.837 676 P CB 0.376 32.086 31.700 0.017 0.000 0.786 677 E N -1.186 119.109 120.200 0.159 0.000 2.516 677 E HA 0.001 4.352 4.350 0.001 0.000 0.199 677 E C 1.031 177.666 176.600 0.057 0.000 1.069 677 E CA -0.195 56.265 56.400 0.101 0.000 0.876 677 E CB -0.275 29.467 29.700 0.071 0.000 0.843 677 E HN 0.286 nan 8.360 nan 0.000 0.530 678 M N 1.916 121.552 119.600 0.060 0.000 2.238 678 M HA -0.030 4.450 4.480 0.001 0.000 0.350 678 M C -0.159 176.038 176.300 -0.172 0.000 1.321 678 M CA 0.407 55.672 55.300 -0.059 0.000 1.097 678 M CB 0.572 33.141 32.600 -0.051 0.000 1.713 678 M HN -0.120 nan 8.290 nan 0.000 0.455 679 Q N 5.273 124.989 119.800 -0.141 0.000 2.256 679 Q HA 0.435 4.775 4.340 0.001 0.000 0.257 679 Q C -1.455 174.457 176.000 -0.146 0.000 0.936 679 Q CA -0.599 55.117 55.803 -0.146 0.000 0.903 679 Q CB 1.149 29.835 28.738 -0.086 0.000 1.263 679 Q HN 0.811 nan 8.270 nan 0.000 0.440 680 I N 6.114 126.597 120.570 -0.145 0.000 2.256 680 I HA 0.008 4.178 4.170 0.001 0.000 0.294 680 I C 1.123 177.201 176.117 -0.065 0.000 1.127 680 I CA -0.194 61.047 61.300 -0.098 0.000 1.247 680 I CB 0.480 38.430 38.000 -0.083 0.000 1.460 680 I HN 0.782 nan 8.210 nan 0.000 0.511 681 L N 5.114 126.296 121.223 -0.068 0.000 1.994 681 L HA -0.005 4.336 4.340 0.001 0.000 0.208 681 L C 0.976 177.835 176.870 -0.020 0.000 1.071 681 L CA 1.229 56.040 54.840 -0.047 0.000 0.745 681 L CB 0.131 42.152 42.059 -0.063 0.000 0.892 681 L HN 0.728 nan 8.230 nan 0.000 0.431 682 A N -2.148 120.667 122.820 -0.010 0.000 2.513 682 A HA 0.308 4.628 4.320 0.001 0.000 0.296 682 A C 0.093 177.699 177.584 0.037 0.000 1.052 682 A CA -0.438 51.611 52.037 0.019 0.000 0.714 682 A CB 1.173 20.196 19.000 0.038 0.000 1.279 682 A HN -0.126 nan 8.150 nan 0.000 0.397 683 V N 1.665 121.602 119.914 0.038 0.000 2.913 683 V HA 0.043 4.163 4.120 0.001 0.000 0.260 683 V C 0.957 177.104 176.094 0.089 0.000 1.098 683 V CA 2.500 64.830 62.300 0.050 0.000 1.121 683 V CB 0.079 31.918 31.823 0.026 0.000 0.714 683 V HN 1.124 nan 8.190 nan 0.000 0.487 684 S N -0.441 115.316 115.700 0.095 0.000 2.640 684 S HA 0.607 5.078 4.470 0.001 0.000 0.320 684 S C 0.522 175.210 174.600 0.148 0.000 1.097 684 S CA -0.015 58.263 58.200 0.131 0.000 1.092 684 S CB 1.247 64.513 63.200 0.110 0.000 0.988 684 S HN 0.436 nan 8.310 nan 0.000 0.470 685 G N 3.162 112.091 108.800 0.215 0.000 3.609 685 G HA2 0.202 4.162 3.960 0.001 0.000 0.280 685 G HA3 0.202 4.162 3.960 0.001 0.000 0.280 685 G C 0.444 175.529 174.900 0.309 0.000 1.155 685 G CA -0.585 44.685 45.100 0.284 0.000 0.876 685 G HN 0.828 nan 8.290 nan 0.000 0.535 686 N N -1.506 117.325 118.700 0.219 0.000 2.778 686 N HA -0.240 4.501 4.740 0.001 0.000 0.249 686 N C 0.401 176.030 175.510 0.198 0.000 1.069 686 N CA 0.875 54.025 53.050 0.167 0.000 0.831 686 N CB -1.495 37.061 38.487 0.115 0.000 1.142 686 N HN 0.543 nan 8.380 nan 0.000 0.573 687 Y N -0.171 120.195 120.300 0.111 0.000 2.457 687 Y HA 0.202 4.753 4.550 0.001 0.000 0.263 687 Y C 1.760 177.728 175.900 0.114 0.000 1.164 687 Y CA 0.041 58.196 58.100 0.091 0.000 1.274 687 Y CB 0.018 38.574 38.460 0.159 0.000 1.097 687 Y HN 0.362 nan 8.280 nan 0.000 0.523 688 C N -0.924 118.459 119.300 0.138 0.000 2.473 688 C HA -0.049 4.412 4.460 0.001 0.000 0.279 688 C C 1.160 176.151 174.990 0.000 0.000 1.250 688 C CA 0.981 60.053 59.018 0.090 0.000 1.713 688 C CB -1.213 26.597 27.740 0.116 0.000 2.066 688 C HN 0.320 nan 8.230 nan 0.000 0.474 689 T N 0.882 115.432 114.554 -0.006 0.000 2.824 689 T HA 0.403 4.754 4.350 0.001 0.000 0.280 689 T C -1.070 173.655 174.700 0.043 0.000 0.995 689 T CA 0.080 62.198 62.100 0.030 0.000 1.009 689 T CB 1.466 70.340 68.868 0.011 0.000 0.955 689 T HN 0.297 nan 8.240 nan 0.000 0.452 690 D N 1.992 122.426 120.400 0.058 0.000 2.280 690 D HA 0.319 4.960 4.640 0.001 0.000 0.236 690 D C 0.111 176.440 176.300 0.049 0.000 1.082 690 D CA -0.477 53.557 54.000 0.057 0.000 0.834 690 D CB 0.440 41.279 40.800 0.065 0.000 1.100 690 D HN 0.510 nan 8.370 nan 0.000 0.486 691 K N 0.835 121.262 120.400 0.045 0.000 3.209 691 K HA -0.237 4.084 4.320 0.001 0.000 0.289 691 K C -0.554 176.062 176.600 0.027 0.000 1.191 691 K CA 0.789 57.098 56.287 0.037 0.000 0.851 691 K CB -0.996 31.528 32.500 0.041 0.000 1.242 691 K HN 0.323 nan 8.250 nan 0.000 0.480 692 K N 0.169 120.584 120.400 0.025 0.000 2.426 692 K HA 0.374 4.695 4.320 0.001 0.000 0.251 692 K C -2.705 173.899 176.600 0.007 0.000 0.941 692 K CA -2.100 54.196 56.287 0.014 0.000 0.808 692 K CB 1.361 33.873 32.500 0.019 0.000 1.265 692 K HN -0.235 nan 8.250 nan 0.000 0.432 693 P HA 0.225 nan 4.420 nan 0.000 0.267 693 P C -1.370 175.924 177.300 -0.010 0.000 1.205 693 P CA -0.312 62.778 63.100 -0.018 0.000 0.765 693 P CB 0.902 32.578 31.700 -0.041 0.000 0.828 694 A N 2.321 125.141 122.820 -0.001 0.000 2.513 694 A HA 0.558 4.879 4.320 0.001 0.000 0.296 694 A C 0.796 178.399 177.584 0.031 0.000 1.052 694 A CA -0.115 51.925 52.037 0.004 0.000 0.714 694 A CB 1.077 20.074 19.000 -0.005 0.000 1.279 694 A HN 0.380 nan 8.150 nan 0.000 0.397 695 A N 1.777 124.618 122.820 0.034 0.000 2.015 695 A HA -0.004 4.317 4.320 0.001 0.000 0.219 695 A C 1.735 179.376 177.584 0.095 0.000 1.163 695 A CA 1.705 53.799 52.037 0.095 0.000 0.646 695 A CB -0.539 18.506 19.000 0.076 0.000 0.806 695 A HN 1.245 nan 8.150 nan 0.000 0.448 696 I N -0.059 120.510 120.570 -0.001 0.000 2.286 696 I HA -0.268 3.902 4.170 0.001 0.000 0.248 696 I C 1.758 177.838 176.117 -0.061 0.000 1.115 696 I CA 1.537 62.785 61.300 -0.088 0.000 1.392 696 I CB -0.151 37.701 38.000 -0.247 0.000 1.065 696 I HN 0.283 nan 8.210 nan 0.000 0.418 697 N N 0.370 119.068 118.700 -0.002 0.000 2.188 697 N HA -0.252 4.489 4.740 0.001 0.000 0.184 697 N C 1.474 177.041 175.510 0.095 0.000 1.018 697 N CA 1.367 54.435 53.050 0.029 0.000 0.858 697 N CB -0.621 37.897 38.487 0.053 0.000 0.989 697 N HN 0.627 nan 8.380 nan 0.000 0.426 698 W N 1.164 122.438 121.300 -0.044 0.000 2.436 698 W HA 0.030 4.691 4.660 0.002 0.000 0.284 698 W C 1.209 177.707 176.519 -0.035 0.000 1.225 698 W CA 0.632 57.963 57.345 -0.023 0.000 1.271 698 W CB 0.064 29.526 29.460 0.002 0.000 1.114 698 W HN -0.003 nan 8.180 nan 0.000 0.559 699 I N -0.162 120.384 120.570 -0.041 0.000 2.810 699 I HA -0.099 4.072 4.170 0.001 0.000 0.262 699 I C 2.191 178.202 176.117 -0.178 0.000 1.131 699 I CA 0.697 61.913 61.300 -0.141 0.000 1.453 699 I CB -0.267 37.717 38.000 -0.026 0.000 1.161 699 I HN -0.283 nan 8.210 nan 0.000 0.444 700 E N 0.899 121.002 120.200 -0.162 0.000 2.364 700 E HA 0.209 4.559 4.350 0.001 0.000 0.196 700 E C 0.817 177.332 176.600 -0.142 0.000 0.990 700 E CA 0.568 56.858 56.400 -0.182 0.000 0.886 700 E CB 0.604 30.152 29.700 -0.253 0.000 0.866 700 E HN 0.397 nan 8.360 nan 0.000 0.493 701 G N 1.686 110.415 108.800 -0.117 0.000 2.746 701 G HA2 -0.232 3.729 3.960 0.001 0.000 0.685 701 G HA3 -0.232 3.729 3.960 0.001 0.000 0.685 701 G C -0.493 174.378 174.900 -0.048 0.000 1.350 701 G CA -0.093 44.957 45.100 -0.083 0.000 0.837 701 G HN 0.200 nan 8.290 nan 0.000 0.564 702 R N 0.127 120.615 120.500 -0.019 0.000 2.579 702 R HA 0.583 4.924 4.340 0.001 0.000 0.260 702 R C 0.981 177.292 176.300 0.018 0.000 1.103 702 R CA 0.820 56.923 56.100 0.005 0.000 0.942 702 R CB 0.995 31.305 30.300 0.016 0.000 1.251 702 R HN 2.822 nan 8.270 nan 0.000 0.450 703 G N 3.313 112.127 108.800 0.024 0.000 2.583 703 G HA2 -0.291 3.669 3.960 0.001 0.000 0.292 703 G HA3 -0.291 3.669 3.960 0.001 0.000 0.292 703 G C -1.126 173.778 174.900 0.008 0.000 1.203 703 G CA 0.194 45.308 45.100 0.022 0.000 0.987 703 G HN 0.489 nan 8.290 nan 0.000 0.554 704 K N 1.395 121.800 120.400 0.007 0.000 2.227 704 K HA 0.597 4.918 4.320 0.001 0.000 0.280 704 K C -0.158 176.436 176.600 -0.011 0.000 1.041 704 K CA -0.208 56.076 56.287 -0.005 0.000 0.905 704 K CB 1.450 33.946 32.500 -0.007 0.000 1.068 704 K HN 0.490 nan 8.250 nan 0.000 0.470 705 S N 1.318 117.001 115.700 -0.028 0.000 2.525 705 S HA 0.598 5.069 4.470 0.001 0.000 0.278 705 S C -0.071 174.504 174.600 -0.041 0.000 1.234 705 S CA -0.820 57.351 58.200 -0.047 0.000 1.058 705 S CB 1.178 64.333 63.200 -0.075 0.000 0.983 705 S HN 0.310 nan 8.310 nan 0.000 0.495 706 V N 2.368 122.257 119.914 -0.042 0.000 3.012 706 V HA 0.652 4.773 4.120 0.001 0.000 0.307 706 V C -0.740 175.334 176.094 -0.033 0.000 1.166 706 V CA -0.770 61.512 62.300 -0.031 0.000 0.974 706 V CB 2.018 33.828 31.823 -0.021 0.000 1.040 706 V HN 0.647 nan 8.190 nan 0.000 0.428 707 V N 2.807 122.706 119.914 -0.024 0.000 2.876 707 V HA 0.862 4.983 4.120 0.001 0.000 0.312 707 V C -1.093 174.996 176.094 -0.009 0.000 1.085 707 V CA -0.210 62.080 62.300 -0.017 0.000 0.945 707 V CB 1.972 33.787 31.823 -0.013 0.000 1.017 707 V HN 1.181 nan 8.190 nan 0.000 0.428 708 C N 5.583 124.876 119.300 -0.012 0.000 2.888 708 C HA 0.893 5.353 4.460 0.001 0.000 0.308 708 C C -1.014 173.953 174.990 -0.039 0.000 1.213 708 C CA 0.002 59.011 59.018 -0.015 0.000 1.461 708 C CB 1.381 29.108 27.740 -0.022 0.000 1.934 708 C HN 1.134 nan 8.230 nan 0.000 0.474 709 E N 3.252 123.431 120.200 -0.036 0.000 2.430 709 E HA 0.827 5.178 4.350 0.001 0.000 0.279 709 E C -1.399 175.160 176.600 -0.068 0.000 1.003 709 E CA -0.689 55.651 56.400 -0.100 0.000 0.801 709 E CB 1.942 31.644 29.700 0.005 0.000 1.313 709 E HN 1.286 nan 8.360 nan 0.000 0.459 710 A N 0.672 123.412 122.820 -0.132 0.000 2.597 710 A HA 0.541 4.862 4.320 0.001 0.000 0.292 710 A C -1.686 175.881 177.584 -0.028 0.000 1.057 710 A CA -0.634 51.379 52.037 -0.039 0.000 0.674 710 A CB 1.703 20.682 19.000 -0.035 0.000 1.278 710 A HN 0.363 nan 8.150 nan 0.000 0.416 711 V N 2.274 122.220 119.914 0.054 0.000 2.409 711 V HA 0.457 4.578 4.120 0.001 0.000 0.291 711 V C -0.714 175.405 176.094 0.042 0.000 1.020 711 V CA -0.516 61.834 62.300 0.083 0.000 0.848 711 V CB 1.388 33.285 31.823 0.124 0.000 0.990 711 V HN 0.632 nan 8.190 nan 0.000 0.430 712 I N 6.598 127.187 120.570 0.032 0.000 2.312 712 I HA 0.410 4.581 4.170 0.001 0.000 0.290 712 I C -2.343 173.791 176.117 0.028 0.000 1.008 712 I CA -2.972 58.341 61.300 0.022 0.000 1.226 712 I CB 1.222 39.229 38.000 0.011 0.000 1.371 712 I HN 0.349 nan 8.210 nan 0.000 0.468 713 P HA 0.050 nan 4.420 nan 0.000 0.267 713 P C 0.721 178.033 177.300 0.020 0.000 1.200 713 P CA 0.071 63.184 63.100 0.023 0.000 0.772 713 P CB 0.855 32.566 31.700 0.019 0.000 0.855 714 A N 3.627 126.459 122.820 0.019 0.000 1.940 714 A HA -0.248 4.072 4.320 0.001 0.000 0.219 714 A C 2.082 179.674 177.584 0.013 0.000 1.176 714 A CA 1.814 53.861 52.037 0.016 0.000 0.631 714 A CB -1.069 17.940 19.000 0.015 0.000 0.814 714 A HN 0.574 nan 8.150 nan 0.000 0.446 715 K N -0.419 119.988 120.400 0.012 0.000 2.097 715 K HA -0.069 4.252 4.320 0.001 0.000 0.205 715 K C 1.721 178.327 176.600 0.010 0.000 1.050 715 K CA 1.443 57.736 56.287 0.010 0.000 0.938 715 K CB -0.194 32.312 32.500 0.009 0.000 0.718 715 K HN 0.261 nan 8.250 nan 0.000 0.442 716 V N 0.688 120.609 119.914 0.011 0.000 2.515 716 V HA -0.186 3.935 4.120 0.001 0.000 0.250 716 V C 2.154 178.254 176.094 0.010 0.000 1.058 716 V CA 1.223 63.529 62.300 0.010 0.000 1.064 716 V CB 0.031 31.861 31.823 0.011 0.000 0.675 716 V HN 0.142 nan 8.190 nan 0.000 0.461 717 V N -0.150 119.770 119.914 0.011 0.000 2.427 717 V HA -0.192 3.929 4.120 0.001 0.000 0.248 717 V C 2.523 178.622 176.094 0.009 0.000 1.051 717 V CA 1.804 64.110 62.300 0.010 0.000 1.048 717 V CB -0.744 31.086 31.823 0.012 0.000 0.666 717 V HN 0.460 nan 8.190 nan 0.000 0.456 718 R N -0.268 120.236 120.500 0.008 0.000 2.090 718 R HA -0.071 4.270 4.340 0.001 0.000 0.228 718 R C 2.251 178.554 176.300 0.006 0.000 1.110 718 R CA 1.393 57.497 56.100 0.007 0.000 0.973 718 R CB -0.063 30.241 30.300 0.007 0.000 0.869 718 R HN 0.618 nan 8.270 nan 0.000 0.440 719 E N -0.428 119.776 120.200 0.006 0.000 2.099 719 E HA -0.025 4.325 4.350 0.001 0.000 0.191 719 E C 1.895 178.498 176.600 0.005 0.000 0.962 719 E CA 0.616 57.020 56.400 0.005 0.000 0.826 719 E CB 0.381 30.084 29.700 0.006 0.000 0.788 719 E HN 0.024 nan 8.360 nan 0.000 0.461 720 V N 1.139 121.057 119.914 0.007 0.000 2.599 720 V HA -0.068 4.052 4.120 0.001 0.000 0.245 720 V C 1.909 178.007 176.094 0.007 0.000 1.046 720 V CA 1.113 63.417 62.300 0.007 0.000 1.065 720 V CB -0.045 31.783 31.823 0.008 0.000 0.703 720 V HN 0.199 nan 8.190 nan 0.000 0.464 721 L N -0.820 120.407 121.223 0.007 0.000 2.616 721 L HA 0.266 4.607 4.340 0.001 0.000 0.229 721 L C 0.638 177.511 176.870 0.004 0.000 1.110 721 L CA -0.066 54.778 54.840 0.006 0.000 0.884 721 L CB 0.136 42.199 42.059 0.007 0.000 1.115 721 L HN 0.153 nan 8.230 nan 0.000 0.481 722 K N 0.759 121.161 120.400 0.004 0.000 3.117 722 K HA -0.169 4.152 4.320 0.001 0.000 0.269 722 K C 0.068 176.669 176.600 0.002 0.000 1.098 722 K CA 0.964 57.252 56.287 0.002 0.000 0.785 722 K CB -2.335 30.166 32.500 0.001 0.000 1.242 722 K HN 0.457 nan 8.250 nan 0.000 0.491 723 T N -1.674 112.882 114.554 0.004 0.000 2.648 723 T HA 0.572 4.923 4.350 0.001 0.000 0.304 723 T C -1.102 173.602 174.700 0.006 0.000 1.312 723 T CA 0.256 62.359 62.100 0.004 0.000 1.023 723 T CB 1.671 70.541 68.868 0.004 0.000 1.612 723 T HN 0.255 nan 8.240 nan 0.000 0.487 724 T N -1.057 113.501 114.554 0.008 0.000 2.942 724 T HA 0.489 4.840 4.350 0.001 0.000 0.289 724 T C 1.131 175.839 174.700 0.013 0.000 1.044 724 T CA -0.256 61.850 62.100 0.010 0.000 1.023 724 T CB 1.034 69.907 68.868 0.009 0.000 1.123 724 T HN 0.466 nan 8.240 nan 0.000 0.512 725 T N 0.262 114.825 114.554 0.016 0.000 2.746 725 T HA -0.083 4.268 4.350 0.001 0.000 0.267 725 T C 1.672 176.385 174.700 0.021 0.000 1.039 725 T CA 1.663 63.775 62.100 0.021 0.000 1.142 725 T CB -0.374 68.509 68.868 0.025 0.000 0.866 725 T HN 0.819 nan 8.240 nan 0.000 0.444 726 E N 0.509 120.720 120.200 0.017 0.000 2.110 726 E HA -0.109 4.242 4.350 0.001 0.000 0.193 726 E C 2.285 178.894 176.600 0.015 0.000 0.988 726 E CA 0.951 57.361 56.400 0.016 0.000 0.804 726 E CB -0.116 29.591 29.700 0.013 0.000 0.745 726 E HN 0.491 nan 8.360 nan 0.000 0.458 727 A N 0.597 123.424 122.820 0.012 0.000 1.930 727 A HA -0.107 4.214 4.320 0.001 0.000 0.215 727 A C 2.112 179.703 177.584 0.012 0.000 1.176 727 A CA 0.891 52.935 52.037 0.010 0.000 0.632 727 A CB -0.235 18.770 19.000 0.007 0.000 0.819 727 A HN 0.219 nan 8.150 nan 0.000 0.445 728 M N -0.373 119.236 119.600 0.014 0.000 2.117 728 M HA -0.085 4.396 4.480 0.001 0.000 0.262 728 M C 2.129 178.441 176.300 0.020 0.000 1.065 728 M CA 1.427 56.736 55.300 0.015 0.000 1.114 728 M CB -1.102 31.507 32.600 0.015 0.000 1.361 728 M HN 0.417 nan 8.290 nan 0.000 0.408 729 I N -0.284 120.300 120.570 0.023 0.000 2.252 729 I HA -0.270 3.901 4.170 0.001 0.000 0.245 729 I C 2.496 178.628 176.117 0.025 0.000 1.102 729 I CA 1.179 62.496 61.300 0.028 0.000 1.385 729 I CB -0.397 37.622 38.000 0.032 0.000 1.064 729 I HN 0.374 nan 8.210 nan 0.000 0.414 730 E N 0.742 120.954 120.200 0.020 0.000 2.077 730 E HA -0.197 4.153 4.350 0.001 0.000 0.193 730 E C 2.272 178.882 176.600 0.017 0.000 0.989 730 E CA 1.479 57.889 56.400 0.017 0.000 0.800 730 E CB 0.177 29.885 29.700 0.013 0.000 0.746 730 E HN 0.267 nan 8.360 nan 0.000 0.452 731 V N 1.095 121.018 119.914 0.016 0.000 2.453 731 V HA -0.198 3.923 4.120 0.001 0.000 0.247 731 V C 2.167 178.274 176.094 0.021 0.000 1.048 731 V CA 1.900 64.209 62.300 0.014 0.000 1.049 731 V CB -0.716 31.112 31.823 0.009 0.000 0.672 731 V HN 0.333 nan 8.190 nan 0.000 0.457 732 N N 0.337 119.053 118.700 0.026 0.000 2.106 732 N HA -0.115 4.626 4.740 0.001 0.000 0.188 732 N C 1.694 177.230 175.510 0.043 0.000 1.029 732 N CA 1.510 54.582 53.050 0.036 0.000 0.848 732 N CB -0.204 38.305 38.487 0.036 0.000 1.007 732 N HN 0.431 nan 8.380 nan 0.000 0.423 733 I N 0.474 121.066 120.570 0.038 0.000 2.127 733 I HA -0.273 3.898 4.170 0.001 0.000 0.241 733 I C 1.435 177.576 176.117 0.040 0.000 1.075 733 I CA 1.110 62.434 61.300 0.038 0.000 1.334 733 I CB -0.272 37.746 38.000 0.030 0.000 1.040 733 I HN 0.304 nan 8.210 nan 0.000 0.405 734 N N 0.063 118.781 118.700 0.031 0.000 2.422 734 N HA -0.079 4.662 4.740 0.001 0.000 0.181 734 N C 1.573 177.098 175.510 0.025 0.000 1.080 734 N CA 0.514 53.580 53.050 0.026 0.000 0.893 734 N CB 0.382 38.880 38.487 0.017 0.000 0.973 734 N HN 0.451 nan 8.380 nan 0.000 0.456 735 K N 0.980 121.396 120.400 0.027 0.000 2.218 735 K HA 0.112 4.433 4.320 0.001 0.000 0.214 735 K C 1.068 177.689 176.600 0.036 0.000 1.033 735 K CA 0.293 56.593 56.287 0.021 0.000 0.949 735 K CB 0.199 32.707 32.500 0.013 0.000 0.993 735 K HN -0.147 nan 8.250 nan 0.000 0.464 736 N N 0.915 119.649 118.700 0.057 0.000 2.396 736 N HA -0.027 4.713 4.740 0.001 0.000 0.180 736 N C 1.624 177.252 175.510 0.196 0.000 1.028 736 N CA 0.823 53.930 53.050 0.095 0.000 0.893 736 N CB 0.154 38.700 38.487 0.099 0.000 0.967 736 N HN 0.241 nan 8.380 nan 0.000 0.440 737 L N -1.112 120.209 121.223 0.163 0.000 2.546 737 L HA 0.150 4.491 4.340 0.001 0.000 0.182 737 L C 1.979 178.950 176.870 0.168 0.000 1.167 737 L CA 0.214 55.175 54.840 0.201 0.000 0.845 737 L CB -0.546 41.564 42.059 0.085 0.000 1.134 737 L HN -0.169 nan 8.230 nan 0.000 0.500 738 V N 0.631 120.599 119.914 0.090 0.000 2.307 738 V HA -0.153 3.968 4.120 0.001 0.000 0.245 738 V C 2.595 178.718 176.094 0.050 0.000 1.045 738 V CA 2.116 64.454 62.300 0.063 0.000 1.024 738 V CB -1.359 30.487 31.823 0.038 0.000 0.651 738 V HN 0.582 nan 8.190 nan 0.000 0.449 739 G N -0.378 108.443 108.800 0.035 0.000 2.446 739 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 739 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 739 G C 1.845 176.733 174.900 -0.020 0.000 1.168 739 G CA 1.228 46.332 45.100 0.006 0.000 0.771 739 G HN 0.504 nan 8.290 nan 0.000 0.551 740 S N 0.990 116.673 115.700 -0.029 0.000 2.399 740 S HA 0.001 4.472 4.470 0.001 0.000 0.231 740 S C 2.731 177.258 174.600 -0.121 0.000 1.022 740 S CA 1.157 59.266 58.200 -0.152 0.000 0.983 740 S CB -0.300 62.704 63.200 -0.327 0.000 0.803 740 S HN 0.601 nan 8.310 nan 0.000 0.480 741 A N 1.609 124.454 122.820 0.042 0.000 1.898 741 A HA -0.027 4.294 4.320 0.001 0.000 0.216 741 A C 2.013 179.605 177.584 0.014 0.000 1.181 741 A CA 1.263 53.349 52.037 0.081 0.000 0.620 741 A CB -0.449 18.632 19.000 0.135 0.000 0.819 741 A HN 0.361 nan 8.150 nan 0.000 0.442 742 M N -0.357 119.245 119.600 0.003 0.000 2.374 742 M HA 0.038 4.518 4.480 0.001 0.000 0.264 742 M C 2.077 178.360 176.300 -0.028 0.000 1.067 742 M CA 1.066 56.361 55.300 -0.008 0.000 1.103 742 M CB -1.400 31.197 32.600 -0.006 0.000 1.402 742 M HN 0.461 nan 8.290 nan 0.000 0.444 743 A N -0.645 122.145 122.820 -0.050 0.000 2.251 743 A HA 0.465 4.786 4.320 0.001 0.000 0.209 743 A C 1.460 178.994 177.584 -0.082 0.000 1.187 743 A CA 0.633 52.629 52.037 -0.068 0.000 0.823 743 A CB -0.698 18.250 19.000 -0.087 0.000 0.846 743 A HN 0.604 nan 8.150 nan 0.000 0.486 744 G N -0.219 108.535 108.800 -0.077 0.000 2.289 744 G HA2 -0.175 3.786 3.960 0.001 0.000 0.280 744 G HA3 -0.175 3.786 3.960 0.001 0.000 0.280 744 G C 0.148 174.969 174.900 -0.132 0.000 1.089 744 G CA 0.479 45.532 45.100 -0.078 0.000 0.939 744 G HN 0.912 nan 8.290 nan 0.000 0.499 745 S N -0.265 115.307 115.700 -0.213 0.000 2.513 745 S HA 0.664 5.135 4.470 0.001 0.000 0.276 745 S C 0.646 175.023 174.600 -0.373 0.000 1.254 745 S CA -0.811 57.172 58.200 -0.362 0.000 1.053 745 S CB 0.226 63.066 63.200 -0.600 0.000 0.958 745 S HN 0.349 nan 8.310 nan 0.000 0.491 746 I N 4.821 125.186 120.570 -0.342 0.000 2.330 746 I HA 0.349 4.520 4.170 0.001 0.000 0.286 746 I C 1.386 177.126 176.117 -0.628 0.000 1.025 746 I CA 0.196 61.265 61.300 -0.384 0.000 1.197 746 I CB 0.050 37.915 38.000 -0.225 0.000 1.358 746 I HN 1.011 nan 8.210 nan 0.000 0.467 747 G N 4.967 113.128 108.800 -1.066 0.000 2.176 747 G HA2 -0.212 3.749 3.960 0.001 0.000 0.253 747 G HA3 -0.212 3.749 3.960 0.001 0.000 0.253 747 G C 0.812 175.272 174.900 -0.733 0.000 0.979 747 G CA -0.001 44.216 45.100 -1.472 0.000 0.641 747 G HN 0.897 nan 8.290 nan 0.000 0.530 748 G N -0.130 108.250 108.800 -0.700 0.000 4.294 748 G HA2 0.487 4.447 3.960 0.001 0.000 0.301 748 G HA3 0.487 4.447 3.960 0.001 0.000 0.301 748 G C 0.043 174.643 174.900 -0.501 0.000 1.321 748 G CA -0.485 44.335 45.100 -0.467 0.000 1.190 748 G HN 0.397 nan 8.290 nan 0.000 0.600 749 Y N 1.580 121.790 120.300 -0.149 0.000 2.880 749 Y HA 0.255 4.806 4.550 0.002 0.000 0.386 749 Y C 0.660 176.559 175.900 -0.001 0.000 1.172 749 Y CA -0.885 57.182 58.100 -0.055 0.000 1.770 749 Y CB -0.326 38.127 38.460 -0.013 0.000 1.809 749 Y HN 0.574 nan 8.280 nan 0.000 0.472 750 N N -2.010 116.720 118.700 0.051 0.000 2.708 750 N HA 0.637 5.378 4.740 0.001 0.000 0.257 750 N C 0.083 175.617 175.510 0.040 0.000 1.373 750 N CA -0.554 52.530 53.050 0.058 0.000 0.843 750 N CB 0.837 39.355 38.487 0.051 0.000 1.503 750 N HN -0.021 nan 8.380 nan 0.000 0.504 751 A N 0.134 123.001 122.820 0.079 0.000 1.835 751 A HA 0.013 4.334 4.320 0.001 0.000 0.213 751 A C 0.875 178.561 177.584 0.170 0.000 1.210 751 A CA 1.853 53.953 52.037 0.106 0.000 0.605 751 A CB -1.043 18.044 19.000 0.145 0.000 0.860 751 A HN 1.032 nan 8.150 nan 0.000 0.447 752 H N -5.056 113.999 119.070 -0.026 0.000 3.407 752 H HA 0.640 5.196 4.556 0.001 0.000 0.222 752 H C 0.713 176.021 175.328 -0.035 0.000 1.357 752 H CA 0.192 56.220 56.048 -0.033 0.000 1.145 752 H CB -0.280 29.465 29.762 -0.028 0.000 2.622 752 H HN 0.270 nan 8.280 nan 0.000 0.556 753 A N 1.201 123.938 122.820 -0.137 0.000 1.986 753 A HA -0.157 4.164 4.320 0.001 0.000 0.220 753 A C 2.543 180.024 177.584 -0.171 0.000 1.171 753 A CA 2.068 54.000 52.037 -0.174 0.000 0.640 753 A CB -0.892 18.057 19.000 -0.086 0.000 0.811 753 A HN 0.772 nan 8.150 nan 0.000 0.451 754 A N 0.010 122.758 122.820 -0.120 0.000 1.933 754 A HA -0.193 4.128 4.320 0.001 0.000 0.218 754 A C 1.933 179.449 177.584 -0.114 0.000 1.175 754 A CA 1.712 53.678 52.037 -0.118 0.000 0.628 754 A CB -0.604 18.349 19.000 -0.078 0.000 0.814 754 A HN 0.548 nan 8.150 nan 0.000 0.444 755 N N 0.055 118.704 118.700 -0.085 0.000 2.061 755 N HA -0.165 4.576 4.740 0.001 0.000 0.193 755 N C 1.475 176.930 175.510 -0.092 0.000 1.030 755 N CA 1.810 54.830 53.050 -0.050 0.000 0.856 755 N CB -0.441 38.082 38.487 0.059 0.000 1.023 755 N HN 0.453 nan 8.380 nan 0.000 0.424 756 I N 0.201 120.672 120.570 -0.165 0.000 2.233 756 I HA -0.132 4.039 4.170 0.001 0.000 0.243 756 I C 2.241 178.289 176.117 -0.115 0.000 1.093 756 I CA 0.471 61.693 61.300 -0.131 0.000 1.380 756 I CB -0.515 37.386 38.000 -0.166 0.000 1.067 756 I HN -0.125 nan 8.210 nan 0.000 0.413 757 V N 0.301 120.106 119.914 -0.181 0.000 2.332 757 V HA -0.339 3.782 4.120 0.001 0.000 0.248 757 V C 2.470 178.364 176.094 -0.335 0.000 1.055 757 V CA 2.545 64.657 62.300 -0.313 0.000 1.038 757 V CB -1.119 30.445 31.823 -0.431 0.000 0.651 757 V HN 0.473 nan 8.190 nan 0.000 0.450 758 T N 0.103 114.530 114.554 -0.211 0.000 2.746 758 T HA -0.126 4.225 4.350 0.001 0.000 0.267 758 T C 2.023 176.726 174.700 0.005 0.000 1.039 758 T CA 1.597 63.633 62.100 -0.106 0.000 1.142 758 T CB -0.379 68.448 68.868 -0.068 0.000 0.866 758 T HN 0.580 nan 8.240 nan 0.000 0.444 759 A N 1.060 123.879 122.820 -0.000 0.000 1.872 759 A HA 0.056 4.377 4.320 0.001 0.000 0.214 759 A C 2.288 179.909 177.584 0.063 0.000 1.187 759 A CA 1.001 53.056 52.037 0.029 0.000 0.614 759 A CB -0.736 18.272 19.000 0.014 0.000 0.826 759 A HN 0.490 nan 8.150 nan 0.000 0.442 760 I N -1.724 118.892 120.570 0.076 0.000 2.163 760 I HA -0.290 3.881 4.170 0.001 0.000 0.243 760 I C 2.411 178.636 176.117 0.180 0.000 1.085 760 I CA 1.439 62.806 61.300 0.112 0.000 1.347 760 I CB -0.454 37.617 38.000 0.120 0.000 1.044 760 I HN 0.346 nan 8.210 nan 0.000 0.408 761 Y N 0.728 121.017 120.300 -0.019 0.000 2.165 761 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 761 Y C 2.428 178.325 175.900 -0.006 0.000 1.155 761 Y CA 1.279 59.370 58.100 -0.014 0.000 1.164 761 Y CB -0.659 37.794 38.460 -0.011 0.000 0.978 761 Y HN 0.097 nan 8.280 nan 0.000 0.513 762 I N -0.813 119.852 120.570 0.158 0.000 2.252 762 I HA -0.307 3.864 4.170 0.001 0.000 0.245 762 I C 2.506 178.655 176.117 0.052 0.000 1.102 762 I CA 1.216 62.568 61.300 0.086 0.000 1.385 762 I CB -0.529 37.512 38.000 0.069 0.000 1.064 762 I HN 0.137 nan 8.210 nan 0.000 0.414 763 A N -0.743 122.108 122.820 0.051 0.000 1.969 763 A HA -0.186 4.134 4.320 0.001 0.000 0.218 763 A C 2.011 179.602 177.584 0.012 0.000 1.169 763 A CA 1.409 53.465 52.037 0.030 0.000 0.635 763 A CB -0.800 18.219 19.000 0.031 0.000 0.810 763 A HN 0.566 nan 8.150 nan 0.000 0.445 764 C N -0.928 118.372 119.300 0.001 0.000 2.778 764 C HA 0.518 4.978 4.460 0.001 0.000 0.294 764 C C 1.740 176.692 174.990 -0.064 0.000 1.331 764 C CA -0.150 58.846 59.018 -0.036 0.000 1.741 764 C CB -1.067 26.641 27.740 -0.053 0.000 2.106 764 C HN 1.034 nan 8.230 nan 0.000 0.603 765 G N 1.299 110.075 108.800 -0.041 0.000 2.153 765 G HA2 -0.194 3.767 3.960 0.001 0.000 0.252 765 G HA3 -0.194 3.767 3.960 0.001 0.000 0.252 765 G C 0.039 174.893 174.900 -0.078 0.000 0.994 765 G CA 0.097 45.171 45.100 -0.043 0.000 0.698 765 G HN 0.534 nan 8.290 nan 0.000 0.521 766 Q N 0.214 119.933 119.800 -0.135 0.000 2.396 766 Q HA 0.317 4.658 4.340 0.001 0.000 0.221 766 Q C -0.001 175.958 176.000 -0.068 0.000 1.025 766 Q CA -0.510 55.156 55.803 -0.228 0.000 0.946 766 Q CB 0.572 28.905 28.738 -0.675 0.000 1.224 766 Q HN 0.321 nan 8.270 nan 0.000 0.539 767 D N 0.284 120.661 120.400 -0.038 0.000 2.359 767 D HA 0.186 4.827 4.640 0.001 0.000 0.250 767 D C 0.290 176.695 176.300 0.175 0.000 1.264 767 D CA -0.016 54.018 54.000 0.057 0.000 0.911 767 D CB 0.740 41.569 40.800 0.047 0.000 1.056 767 D HN 0.532 nan 8.370 nan 0.000 0.499 768 A N 3.720 126.639 122.820 0.164 0.000 2.119 768 A HA 0.025 4.345 4.320 0.001 0.000 0.217 768 A C 2.031 179.681 177.584 0.111 0.000 1.153 768 A CA 1.240 53.391 52.037 0.189 0.000 0.692 768 A CB -0.103 18.970 19.000 0.121 0.000 0.799 768 A HN 0.598 nan 8.150 nan 0.000 0.458 769 A N -0.552 122.322 122.820 0.089 0.000 2.067 769 A HA -0.141 4.180 4.320 0.001 0.000 0.219 769 A C 1.903 179.524 177.584 0.063 0.000 1.158 769 A CA 1.249 53.322 52.037 0.059 0.000 0.661 769 A CB -0.398 18.632 19.000 0.051 0.000 0.801 769 A HN 0.640 nan 8.150 nan 0.000 0.452 770 Q N -0.560 119.305 119.800 0.109 0.000 2.482 770 Q HA -0.102 4.239 4.340 0.001 0.000 0.209 770 Q C 1.474 177.511 176.000 0.062 0.000 0.961 770 Q CA 0.486 56.360 55.803 0.118 0.000 0.945 770 Q CB -0.233 28.617 28.738 0.186 0.000 1.012 770 Q HN 0.714 nan 8.270 nan 0.000 0.515 771 N N 0.502 119.190 118.700 -0.019 0.000 2.258 771 N HA -0.168 4.573 4.740 0.001 0.000 0.187 771 N C 1.395 176.855 175.510 -0.084 0.000 1.012 771 N CA 0.917 53.879 53.050 -0.148 0.000 0.870 771 N CB -0.061 38.343 38.487 -0.139 0.000 0.977 771 N HN 0.031 nan 8.380 nan 0.000 0.434 772 V N -0.451 119.444 119.914 -0.032 0.000 2.231 772 V HA -0.194 3.927 4.120 0.001 0.000 0.248 772 V C 2.224 178.307 176.094 -0.018 0.000 1.054 772 V CA 2.242 64.527 62.300 -0.024 0.000 1.015 772 V CB -1.117 30.703 31.823 -0.005 0.000 0.638 772 V HN 0.569 nan 8.190 nan 0.000 0.444 773 G N -1.900 106.903 108.800 0.006 0.000 2.545 773 G HA2 -0.096 3.865 3.960 0.001 0.000 0.212 773 G HA3 -0.096 3.865 3.960 0.001 0.000 0.212 773 G C 1.700 176.621 174.900 0.035 0.000 1.144 773 G CA 0.742 45.859 45.100 0.029 0.000 0.813 773 G HN 0.489 nan 8.290 nan 0.000 0.531 774 S N 1.103 116.810 115.700 0.012 0.000 2.474 774 S HA -0.041 4.430 4.470 0.001 0.000 0.235 774 S C 2.387 176.953 174.600 -0.057 0.000 0.997 774 S CA 0.967 59.165 58.200 -0.003 0.000 0.949 774 S CB -0.013 63.183 63.200 -0.007 0.000 0.766 774 S HN 0.293 nan 8.310 nan 0.000 0.517 775 S N 1.792 117.447 115.700 -0.076 0.000 2.562 775 S HA 0.119 4.590 4.470 0.001 0.000 0.221 775 S C 0.438 175.038 174.600 -0.001 0.000 0.975 775 S CA -0.174 57.982 58.200 -0.073 0.000 0.918 775 S CB -0.212 62.930 63.200 -0.097 0.000 0.772 775 S HN 0.446 nan 8.310 nan 0.000 0.531 776 N N 1.735 120.471 118.700 0.061 0.000 2.294 776 N HA 0.057 4.798 4.740 0.001 0.000 0.263 776 N C -0.520 175.156 175.510 0.276 0.000 1.281 776 N CA 0.432 53.591 53.050 0.181 0.000 0.846 776 N CB 0.242 38.941 38.487 0.353 0.000 1.061 776 N HN 0.271 nan 8.380 nan 0.000 0.478 777 C N 3.584 123.079 119.300 0.326 0.000 3.247 777 C HA 0.572 5.033 4.460 0.001 0.000 0.375 777 C C -1.019 174.191 174.990 0.367 0.000 1.102 777 C CA -0.984 58.215 59.018 0.301 0.000 1.227 777 C CB 0.421 28.234 27.740 0.122 0.000 1.586 777 C HN 0.758 nan 8.230 nan 0.000 0.544 778 I N 4.706 125.503 120.570 0.378 0.000 2.418 778 I HA 0.547 4.718 4.170 0.001 0.000 0.287 778 I C -0.237 175.977 176.117 0.162 0.000 1.008 778 I CA 0.338 61.830 61.300 0.320 0.000 1.104 778 I CB 1.852 40.080 38.000 0.379 0.000 1.264 778 I HN 0.743 nan 8.210 nan 0.000 0.438 779 T N 8.300 122.932 114.554 0.129 0.000 2.743 779 T HA 0.520 4.871 4.350 0.001 0.000 0.292 779 T C -0.320 174.415 174.700 0.059 0.000 0.972 779 T CA -0.329 61.812 62.100 0.068 0.000 0.967 779 T CB 0.623 69.526 68.868 0.058 0.000 0.926 779 T HN 0.347 nan 8.240 nan 0.000 0.459 780 L N 4.104 125.346 121.223 0.032 0.000 2.329 780 L HA 0.665 5.006 4.340 0.001 0.000 0.279 780 L C -0.234 176.648 176.870 0.020 0.000 1.014 780 L CA -0.771 54.095 54.840 0.044 0.000 0.814 780 L CB 1.734 43.838 42.059 0.075 0.000 1.257 780 L HN 0.437 nan 8.230 nan 0.000 0.424 781 M N 3.532 123.162 119.600 0.049 0.000 2.327 781 M HA 0.448 4.928 4.480 0.001 0.000 0.298 781 M C -1.000 175.359 176.300 0.099 0.000 1.065 781 M CA -0.444 54.887 55.300 0.053 0.000 0.916 781 M CB 2.683 35.301 32.600 0.030 0.000 1.630 781 M HN 0.608 nan 8.290 nan 0.000 0.442 782 E N 1.546 121.838 120.200 0.153 0.000 2.449 782 E HA 0.820 5.170 4.350 0.001 0.000 0.278 782 E C -1.233 175.438 176.600 0.118 0.000 0.992 782 E CA -1.289 55.188 56.400 0.128 0.000 0.807 782 E CB 1.533 31.311 29.700 0.129 0.000 1.350 782 E HN 0.636 nan 8.360 nan 0.000 0.462 783 A N 0.731 123.594 122.820 0.071 0.000 2.425 783 A HA 0.515 4.836 4.320 0.001 0.000 0.242 783 A C 0.001 177.617 177.584 0.053 0.000 1.077 783 A CA 0.264 52.333 52.037 0.054 0.000 0.781 783 A CB 0.781 19.799 19.000 0.030 0.000 1.020 783 A HN 0.465 nan 8.150 nan 0.000 0.494 784 S N -0.677 115.052 115.700 0.048 0.000 2.588 784 S HA 0.718 5.189 4.470 0.001 0.000 0.269 784 S C -0.269 174.347 174.600 0.026 0.000 1.157 784 S CA 0.849 59.069 58.200 0.035 0.000 0.824 784 S CB 0.912 64.158 63.200 0.077 0.000 1.126 784 S HN 2.871 nan 8.310 nan 0.000 0.464 785 G N 2.919 111.727 108.800 0.014 0.000 2.756 785 G HA2 -0.080 3.881 3.960 0.001 0.000 0.678 785 G HA3 -0.080 3.881 3.960 0.001 0.000 0.678 785 G C -2.145 172.759 174.900 0.006 0.000 1.349 785 G CA -0.206 44.901 45.100 0.012 0.000 0.847 785 G HN 0.654 nan 8.290 nan 0.000 0.548 786 P HA -0.126 nan 4.420 nan 0.000 0.217 786 P C 1.719 179.020 177.300 0.002 0.000 1.162 786 P CA 3.123 66.224 63.100 0.002 0.000 0.901 786 P CB -0.101 31.601 31.700 0.003 0.000 0.793 787 T N -5.711 108.846 114.554 0.005 0.000 3.293 787 T HA 0.258 4.608 4.350 0.001 0.000 0.276 787 T C 0.205 174.910 174.700 0.008 0.000 1.003 787 T CA -0.627 61.476 62.100 0.005 0.000 0.916 787 T CB -1.065 67.806 68.868 0.006 0.000 1.134 787 T HN -0.088 nan 8.240 nan 0.000 0.530 788 N N 1.765 120.470 118.700 0.009 0.000 2.727 788 N HA -0.151 4.589 4.740 0.001 0.000 0.249 788 N C 0.371 175.892 175.510 0.018 0.000 1.048 788 N CA 1.040 54.098 53.050 0.014 0.000 0.714 788 N CB -1.073 37.420 38.487 0.011 0.000 0.959 788 N HN 0.762 nan 8.380 nan 0.000 0.544 789 E N -0.983 119.228 120.200 0.020 0.000 2.485 789 E HA 0.050 4.401 4.350 0.001 0.000 0.213 789 E C -0.476 176.140 176.600 0.026 0.000 0.923 789 E CA -0.172 56.240 56.400 0.020 0.000 1.054 789 E CB 0.481 30.190 29.700 0.015 0.000 1.077 789 E HN 0.290 nan 8.360 nan 0.000 0.509 790 D N 0.984 121.403 120.400 0.032 0.000 2.253 790 D HA 0.157 4.798 4.640 0.001 0.000 0.249 790 D C -0.453 175.882 176.300 0.058 0.000 1.049 790 D CA -0.416 53.609 54.000 0.041 0.000 0.929 790 D CB 1.893 42.720 40.800 0.045 0.000 1.176 790 D HN -0.044 nan 8.370 nan 0.000 0.437 791 L N 2.850 124.108 121.223 0.058 0.000 2.259 791 L HA 0.212 4.553 4.340 0.001 0.000 0.288 791 L C -1.139 175.788 176.870 0.095 0.000 1.051 791 L CA -0.687 54.193 54.840 0.066 0.000 0.824 791 L CB 0.282 42.360 42.059 0.033 0.000 1.206 791 L HN 0.227 nan 8.230 nan 0.000 0.429 792 Y N 6.074 126.380 120.300 0.010 0.000 2.402 792 Y HA 0.481 5.032 4.550 0.001 0.000 0.333 792 Y C -0.542 175.366 175.900 0.013 0.000 1.076 792 Y CA -0.201 57.905 58.100 0.010 0.000 1.299 792 Y CB 0.749 39.213 38.460 0.007 0.000 1.197 792 Y HN 0.669 nan 8.280 nan 0.000 0.517 793 I N 6.300 126.501 120.570 -0.615 0.000 2.545 793 I HA 0.571 4.742 4.170 0.001 0.000 0.292 793 I C -1.349 174.369 176.117 -0.665 0.000 1.040 793 I CA -0.322 60.694 61.300 -0.473 0.000 1.068 793 I CB 1.447 39.324 38.000 -0.205 0.000 1.251 793 I HN 0.742 nan 8.210 nan 0.000 0.424 794 S N 5.781 121.231 115.700 -0.417 0.000 2.541 794 S HA 0.662 5.133 4.470 0.001 0.000 0.280 794 S C -1.223 173.322 174.600 -0.091 0.000 1.112 794 S CA -0.697 57.354 58.200 -0.247 0.000 0.925 794 S CB 1.476 64.584 63.200 -0.153 0.000 1.067 794 S HN 0.670 nan 8.310 nan 0.000 0.479 795 C N 2.328 121.595 119.300 -0.055 0.000 2.408 795 C HA 0.824 5.285 4.460 0.001 0.000 0.321 795 C C -0.041 174.949 174.990 -0.001 0.000 1.245 795 C CA -0.312 58.699 59.018 -0.010 0.000 1.523 795 C CB 1.144 28.875 27.740 -0.015 0.000 2.178 795 C HN 0.968 nan 8.230 nan 0.000 0.488 796 T N 4.947 119.514 114.554 0.022 0.000 2.791 796 T HA 0.524 4.875 4.350 0.001 0.000 0.288 796 T C -0.427 174.282 174.700 0.016 0.000 0.999 796 T CA -0.205 61.891 62.100 -0.006 0.000 0.952 796 T CB 0.731 69.576 68.868 -0.040 0.000 0.938 796 T HN 0.556 nan 8.240 nan 0.000 0.444 797 M N 5.001 124.600 119.600 -0.003 0.000 2.018 797 M HA 0.289 4.770 4.480 0.001 0.000 0.311 797 M C -2.075 174.215 176.300 -0.017 0.000 0.928 797 M CA -2.105 53.213 55.300 0.029 0.000 0.911 797 M CB 2.494 35.113 32.600 0.031 0.000 1.447 797 M HN 0.235 nan 8.290 nan 0.000 0.407 798 P HA 0.045 nan 4.420 nan 0.000 0.245 798 P C 0.101 177.379 177.300 -0.038 0.000 1.206 798 P CA 0.507 63.541 63.100 -0.111 0.000 0.781 798 P CB 0.256 31.789 31.700 -0.278 0.000 0.994 799 S N -1.267 114.447 115.700 0.023 0.000 2.569 799 S HA 0.328 4.799 4.470 0.001 0.000 0.215 799 S C -0.103 174.532 174.600 0.059 0.000 1.096 799 S CA -0.608 57.616 58.200 0.040 0.000 1.183 799 S CB -1.133 62.107 63.200 0.065 0.000 1.324 799 S HN -0.092 nan 8.310 nan 0.000 0.421 800 I N 2.327 122.930 120.570 0.055 0.000 2.436 800 I HA 0.177 4.348 4.170 0.001 0.000 0.289 800 I C 0.079 176.260 176.117 0.107 0.000 1.083 800 I CA 0.180 61.538 61.300 0.095 0.000 1.372 800 I CB 0.443 38.492 38.000 0.082 0.000 1.408 800 I HN 0.395 nan 8.210 nan 0.000 0.516 801 E N 7.581 127.878 120.200 0.162 0.000 2.081 801 E HA 0.648 4.999 4.350 0.001 0.000 0.276 801 E C -0.710 175.930 176.600 0.067 0.000 0.950 801 E CA -0.244 56.223 56.400 0.111 0.000 0.776 801 E CB 1.982 31.751 29.700 0.115 0.000 1.094 801 E HN 0.471 nan 8.360 nan 0.000 0.402 802 I N 1.647 122.201 120.570 -0.026 0.000 2.908 802 I HA 0.653 4.824 4.170 0.001 0.000 0.300 802 I C -0.966 175.080 176.117 -0.118 0.000 1.385 802 I CA -0.476 60.739 61.300 -0.141 0.000 1.004 802 I CB 2.119 40.051 38.000 -0.114 0.000 1.309 802 I HN 0.607 nan 8.210 nan 0.000 0.449 803 G N 1.147 109.855 108.800 -0.154 0.000 2.677 803 G HA2 0.461 4.421 3.960 0.001 0.000 0.291 803 G HA3 0.461 4.421 3.960 0.001 0.000 0.291 803 G C -0.305 174.523 174.900 -0.120 0.000 1.435 803 G CA 0.235 45.265 45.100 -0.117 0.000 0.826 803 G HN 0.594 nan 8.290 nan 0.000 0.491 804 T N -2.757 111.740 114.554 -0.097 0.000 3.040 804 T HA 0.433 4.783 4.350 0.001 0.000 0.266 804 T C 0.261 174.922 174.700 -0.064 0.000 1.005 804 T CA 0.130 62.181 62.100 -0.081 0.000 0.906 804 T CB 0.314 69.138 68.868 -0.072 0.000 1.082 804 T HN 0.533 nan 8.240 nan 0.000 0.531 805 V N 0.825 120.701 119.914 -0.063 0.000 2.823 805 V HA 0.851 4.972 4.120 0.001 0.000 0.312 805 V C 0.735 176.806 176.094 -0.038 0.000 1.072 805 V CA -0.098 62.176 62.300 -0.044 0.000 0.937 805 V CB 0.843 32.645 31.823 -0.035 0.000 1.013 805 V HN 0.847 nan 8.190 nan 0.000 0.430 806 G N 1.754 110.538 108.800 -0.026 0.000 2.730 806 G HA2 0.431 4.392 3.960 0.001 0.000 0.686 806 G HA3 0.431 4.392 3.960 0.001 0.000 0.686 806 G C 0.473 175.360 174.900 -0.022 0.000 1.343 806 G CA -0.214 44.875 45.100 -0.018 0.000 0.826 806 G HN 2.387 nan 8.290 nan 0.000 0.582 807 G N -0.183 108.610 108.800 -0.012 0.000 2.583 807 G HA2 0.171 4.131 3.960 0.001 0.000 0.292 807 G HA3 0.171 4.131 3.960 0.001 0.000 0.292 807 G C 1.887 176.781 174.900 -0.010 0.000 1.203 807 G CA 1.910 47.005 45.100 -0.009 0.000 0.987 807 G HN 2.526 nan 8.290 nan 0.000 0.554 808 G N -0.402 108.390 108.800 -0.012 0.000 2.744 808 G HA2 0.256 4.217 3.960 0.001 0.000 0.211 808 G HA3 0.256 4.217 3.960 0.001 0.000 0.211 808 G C 1.727 176.615 174.900 -0.021 0.000 1.143 808 G CA 2.085 47.181 45.100 -0.007 0.000 0.788 808 G HN 1.873 nan 8.290 nan 0.000 0.534 809 T N -2.057 112.476 114.554 -0.034 0.000 3.160 809 T HA 0.019 4.370 4.350 0.001 0.000 0.257 809 T C 1.668 176.349 174.700 -0.032 0.000 1.147 809 T CA 0.434 62.510 62.100 -0.040 0.000 1.064 809 T CB -0.138 68.698 68.868 -0.053 0.000 0.949 809 T HN 0.084 nan 8.240 nan 0.000 0.526 810 N N 0.992 119.676 118.700 -0.027 0.000 2.398 810 N HA 0.240 4.980 4.740 0.001 0.000 0.188 810 N C 0.019 175.507 175.510 -0.037 0.000 1.122 810 N CA 0.151 53.184 53.050 -0.027 0.000 0.866 810 N CB 0.022 38.497 38.487 -0.021 0.000 0.970 810 N HN 0.518 nan 8.380 nan 0.000 0.462 811 L N 0.627 121.828 121.223 -0.036 0.000 2.325 811 L HA 0.320 4.660 4.340 0.001 0.000 0.279 811 L C 1.602 178.440 176.870 -0.054 0.000 1.054 811 L CA -0.527 54.281 54.840 -0.052 0.000 0.804 811 L CB 1.702 43.750 42.059 -0.019 0.000 1.200 811 L HN -0.150 nan 8.230 nan 0.000 0.436 812 L N 2.216 123.389 121.223 -0.084 0.000 2.056 812 L HA -0.072 4.269 4.340 0.001 0.000 0.207 812 L C -0.456 176.385 176.870 -0.049 0.000 1.078 812 L CA 1.173 55.970 54.840 -0.071 0.000 0.749 812 L CB -1.355 40.647 42.059 -0.095 0.000 0.901 812 L HN 0.567 nan 8.230 nan 0.000 0.433 813 P HA -0.180 nan 4.420 nan 0.000 0.215 813 P C 1.425 178.719 177.300 -0.011 0.000 1.153 813 P CA 1.201 64.289 63.100 -0.019 0.000 0.853 813 P CB 0.073 31.773 31.700 -0.001 0.000 0.788 814 Q N -0.652 119.142 119.800 -0.010 0.000 2.119 814 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 814 Q C 2.303 178.292 176.000 -0.019 0.000 0.972 814 Q CA 1.381 57.177 55.803 -0.011 0.000 0.847 814 Q CB -0.686 28.045 28.738 -0.012 0.000 0.903 814 Q HN 0.393 nan 8.270 nan 0.000 0.433 815 Q N -0.652 119.134 119.800 -0.024 0.000 2.167 815 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 815 Q C 1.976 177.966 176.000 -0.016 0.000 0.970 815 Q CA 1.068 56.857 55.803 -0.024 0.000 0.855 815 Q CB -0.119 28.602 28.738 -0.028 0.000 0.911 815 Q HN 0.430 nan 8.270 nan 0.000 0.438 816 A N 0.132 122.944 122.820 -0.014 0.000 1.898 816 A HA -0.178 4.143 4.320 0.001 0.000 0.216 816 A C 2.259 179.844 177.584 0.000 0.000 1.181 816 A CA 1.164 53.196 52.037 -0.007 0.000 0.620 816 A CB -0.814 18.181 19.000 -0.009 0.000 0.819 816 A HN 0.472 nan 8.150 nan 0.000 0.442 817 C N -0.830 118.470 119.300 0.000 0.000 2.440 817 C HA 0.018 4.478 4.460 0.001 0.000 0.278 817 C C 2.601 177.593 174.990 0.004 0.000 1.295 817 C CA 0.847 59.868 59.018 0.006 0.000 1.738 817 C CB -1.456 26.287 27.740 0.005 0.000 1.987 817 C HN 0.616 nan 8.230 nan 0.000 0.492 818 L N 0.065 121.283 121.223 -0.008 0.000 2.141 818 L HA -0.186 4.155 4.340 0.001 0.000 0.209 818 L C 2.722 179.594 176.870 0.003 0.000 1.094 818 L CA 1.395 56.227 54.840 -0.013 0.000 0.763 818 L CB -0.596 41.447 42.059 -0.027 0.000 0.908 818 L HN 0.438 nan 8.230 nan 0.000 0.437 819 Q N -0.757 119.046 119.800 0.006 0.000 2.172 819 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 819 Q C 2.346 178.364 176.000 0.030 0.000 0.964 819 Q CA 1.168 56.979 55.803 0.014 0.000 0.855 819 Q CB -0.025 28.717 28.738 0.006 0.000 0.918 819 Q HN 0.492 nan 8.270 nan 0.000 0.444 820 M N 0.029 119.649 119.600 0.032 0.000 2.144 820 M HA -0.222 4.259 4.480 0.001 0.000 0.260 820 M C 1.627 177.981 176.300 0.089 0.000 1.067 820 M CA 1.483 56.813 55.300 0.049 0.000 1.095 820 M CB -0.084 32.543 32.600 0.045 0.000 1.365 820 M HN 0.220 nan 8.290 nan 0.000 0.406 821 L N -1.282 120.000 121.223 0.098 0.000 2.567 821 L HA 0.187 4.528 4.340 0.001 0.000 0.225 821 L C 1.254 178.243 176.870 0.199 0.000 1.119 821 L CA 0.202 55.150 54.840 0.180 0.000 0.871 821 L CB -0.187 41.908 42.059 0.059 0.000 1.036 821 L HN 0.585 nan 8.230 nan 0.000 0.459 822 G N 0.781 109.647 108.800 0.110 0.000 2.160 822 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 822 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 822 G C 0.540 175.478 174.900 0.063 0.000 1.022 822 G CA 0.349 45.503 45.100 0.089 0.000 0.741 822 G HN 0.359 nan 8.290 nan 0.000 0.508 823 V N -3.321 116.613 119.914 0.032 0.000 3.166 823 V HA 0.489 4.610 4.120 0.001 0.000 0.332 823 V C 0.667 176.751 176.094 -0.017 0.000 1.434 823 V CA 0.379 62.679 62.300 0.001 0.000 1.121 823 V CB 0.768 32.575 31.823 -0.027 0.000 1.062 823 V HN 0.427 nan 8.190 nan 0.000 0.489 824 Q N 1.829 121.623 119.800 -0.009 0.000 2.364 824 Q HA 0.456 4.797 4.340 0.001 0.000 0.267 824 Q C 0.815 176.803 176.000 -0.019 0.000 0.999 824 Q CA 1.757 57.549 55.803 -0.018 0.000 0.886 824 Q CB 1.098 29.829 28.738 -0.012 0.000 1.243 824 Q HN 1.158 nan 8.270 nan 0.000 0.415 825 G N 1.912 110.696 108.800 -0.026 0.000 2.752 825 G HA2 -0.188 3.773 3.960 0.001 0.000 0.234 825 G HA3 -0.188 3.773 3.960 0.001 0.000 0.234 825 G C -0.572 174.310 174.900 -0.030 0.000 1.367 825 G CA -0.280 44.806 45.100 -0.024 0.000 0.879 825 G HN 0.993 nan 8.290 nan 0.000 0.563 826 A N -1.181 121.625 122.820 -0.023 0.000 2.371 826 A HA 0.520 4.840 4.320 0.001 0.000 0.257 826 A C 0.886 178.459 177.584 -0.018 0.000 1.089 826 A CA 0.731 52.749 52.037 -0.033 0.000 0.794 826 A CB 0.737 19.733 19.000 -0.007 0.000 1.029 826 A HN 2.321 nan 8.150 nan 0.000 0.488 827 C N 3.998 123.280 119.300 -0.030 0.000 2.256 827 C HA 0.378 4.839 4.460 0.001 0.000 0.333 827 C C 1.624 176.621 174.990 0.012 0.000 1.183 827 C CA -0.745 58.267 59.018 -0.009 0.000 1.692 827 C CB -1.568 26.162 27.740 -0.017 0.000 2.274 827 C HN 1.003 nan 8.230 nan 0.000 0.509 828 K N 2.704 123.121 120.400 0.027 0.000 2.020 828 K HA -0.155 4.165 4.320 0.001 0.000 0.212 828 K C 1.016 177.646 176.600 0.050 0.000 1.050 828 K CA 2.166 58.480 56.287 0.046 0.000 0.929 828 K CB -0.125 32.397 32.500 0.037 0.000 0.714 828 K HN 0.571 nan 8.250 nan 0.000 0.443 829 D N 0.237 120.658 120.400 0.035 0.000 2.224 829 D HA -0.068 4.572 4.640 0.001 0.000 0.205 829 D C 0.083 176.406 176.300 0.038 0.000 0.965 829 D CA 0.968 54.989 54.000 0.034 0.000 0.852 829 D CB -0.137 40.678 40.800 0.025 0.000 0.947 829 D HN 0.175 nan 8.370 nan 0.000 0.494 830 N N 0.117 118.835 118.700 0.031 0.000 2.707 830 N HA 0.193 4.933 4.740 0.001 0.000 0.249 830 N C -2.933 172.580 175.510 0.005 0.000 1.299 830 N CA -1.685 51.380 53.050 0.025 0.000 0.769 830 N CB 1.299 39.795 38.487 0.016 0.000 1.236 830 N HN -0.270 nan 8.380 nan 0.000 0.524 831 P HA 0.213 nan 4.420 nan 0.000 0.262 831 P C 0.735 177.951 177.300 -0.140 0.000 1.199 831 P CA 0.701 63.758 63.100 -0.071 0.000 0.763 831 P CB 0.505 32.228 31.700 0.039 0.000 0.790 832 G N 3.098 111.788 108.800 -0.183 0.000 2.176 832 G HA2 -0.252 3.709 3.960 0.001 0.000 0.232 832 G HA3 -0.252 3.709 3.960 0.001 0.000 0.232 832 G C 0.982 175.831 174.900 -0.085 0.000 0.986 832 G CA 0.324 45.332 45.100 -0.153 0.000 0.643 832 G HN 0.518 nan 8.290 nan 0.000 0.522 833 E N 0.880 121.044 120.200 -0.061 0.000 2.216 833 E HA 0.048 4.399 4.350 0.001 0.000 0.192 833 E C 2.191 178.771 176.600 -0.034 0.000 0.988 833 E CA 1.523 57.903 56.400 -0.033 0.000 0.834 833 E CB -0.226 29.466 29.700 -0.014 0.000 0.772 833 E HN 0.434 nan 8.360 nan 0.000 0.479 834 N N 0.373 119.046 118.700 -0.045 0.000 2.142 834 N HA -0.066 4.675 4.740 0.001 0.000 0.186 834 N C 1.540 177.012 175.510 -0.063 0.000 1.023 834 N CA 1.598 54.621 53.050 -0.044 0.000 0.852 834 N CB -0.567 37.894 38.487 -0.044 0.000 0.998 834 N HN 0.286 nan 8.380 nan 0.000 0.424 835 A N 1.126 123.901 122.820 -0.076 0.000 1.969 835 A HA -0.042 4.279 4.320 0.001 0.000 0.218 835 A C 2.229 179.772 177.584 -0.068 0.000 1.169 835 A CA 0.924 52.913 52.037 -0.081 0.000 0.635 835 A CB -0.286 18.661 19.000 -0.089 0.000 0.810 835 A HN 0.187 nan 8.150 nan 0.000 0.445 836 R N -1.163 119.302 120.500 -0.058 0.000 2.092 836 R HA -0.144 4.197 4.340 0.001 0.000 0.231 836 R C 2.465 178.733 176.300 -0.054 0.000 1.119 836 R CA 1.577 57.650 56.100 -0.046 0.000 0.970 836 R CB -0.195 30.084 30.300 -0.034 0.000 0.864 836 R HN 0.610 nan 8.270 nan 0.000 0.440 837 Q N 0.908 120.673 119.800 -0.059 0.000 2.079 837 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 837 Q C 1.857 177.764 176.000 -0.155 0.000 0.974 837 Q CA 1.292 57.045 55.803 -0.082 0.000 0.840 837 Q CB -0.247 28.463 28.738 -0.045 0.000 0.898 837 Q HN 0.199 nan 8.270 nan 0.000 0.430 838 L N 0.127 121.271 121.223 -0.132 0.000 2.083 838 L HA 0.009 4.350 4.340 0.001 0.000 0.209 838 L C 2.048 178.853 176.870 -0.108 0.000 1.083 838 L CA 2.112 56.866 54.840 -0.144 0.000 0.752 838 L CB -1.066 40.925 42.059 -0.114 0.000 0.899 838 L HN 0.269 nan 8.230 nan 0.000 0.433 839 A N -0.581 122.195 122.820 -0.073 0.000 1.933 839 A HA -0.197 4.124 4.320 0.001 0.000 0.218 839 A C 2.398 179.951 177.584 -0.051 0.000 1.175 839 A CA 1.634 53.650 52.037 -0.035 0.000 0.628 839 A CB -0.464 18.523 19.000 -0.022 0.000 0.814 839 A HN 0.492 nan 8.150 nan 0.000 0.444 840 R N -0.616 119.836 120.500 -0.080 0.000 2.090 840 R HA 0.053 4.394 4.340 0.001 0.000 0.228 840 R C 1.886 178.111 176.300 -0.126 0.000 1.110 840 R CA 1.393 57.444 56.100 -0.082 0.000 0.973 840 R CB -0.416 29.842 30.300 -0.070 0.000 0.869 840 R HN 0.553 nan 8.270 nan 0.000 0.440 841 I N 0.120 120.557 120.570 -0.223 0.000 2.315 841 I HA -0.249 3.922 4.170 0.001 0.000 0.248 841 I C 2.126 178.162 176.117 -0.134 0.000 1.117 841 I CA 1.034 62.164 61.300 -0.283 0.000 1.404 841 I CB -0.169 37.557 38.000 -0.457 0.000 1.071 841 I HN -0.032 nan 8.210 nan 0.000 0.419 842 V N -0.097 119.769 119.914 -0.081 0.000 2.261 842 V HA -0.348 3.772 4.120 0.001 0.000 0.246 842 V C 2.554 178.626 176.094 -0.037 0.000 1.047 842 V CA 1.992 64.278 62.300 -0.025 0.000 1.015 842 V CB -0.546 31.306 31.823 0.048 0.000 0.642 842 V HN 0.638 nan 8.190 nan 0.000 0.446 843 C N 0.797 120.076 119.300 -0.035 0.000 2.422 843 C HA -0.053 4.408 4.460 0.001 0.000 0.279 843 C C 2.867 177.835 174.990 -0.036 0.000 1.305 843 C CA 0.911 59.910 59.018 -0.032 0.000 1.757 843 C CB -1.552 26.174 27.740 -0.025 0.000 1.962 843 C HN 0.662 nan 8.230 nan 0.000 0.499 844 G N -0.655 108.121 108.800 -0.040 0.000 2.394 844 G HA2 -0.098 3.863 3.960 0.001 0.000 0.215 844 G HA3 -0.098 3.863 3.960 0.001 0.000 0.215 844 G C 1.776 176.662 174.900 -0.022 0.000 1.165 844 G CA 1.434 46.520 45.100 -0.025 0.000 0.784 844 G HN 0.511 nan 8.290 nan 0.000 0.535 845 T N 1.082 115.617 114.554 -0.032 0.000 2.746 845 T HA -0.106 4.245 4.350 0.001 0.000 0.267 845 T C 2.517 177.187 174.700 -0.050 0.000 1.039 845 T CA 1.117 63.200 62.100 -0.028 0.000 1.142 845 T CB -0.302 68.548 68.868 -0.030 0.000 0.866 845 T HN 0.026 nan 8.240 nan 0.000 0.444 846 V N 1.712 121.585 119.914 -0.068 0.000 2.282 846 V HA -0.269 3.852 4.120 0.001 0.000 0.249 846 V C 2.463 178.511 176.094 -0.077 0.000 1.057 846 V CA 2.123 64.363 62.300 -0.100 0.000 1.032 846 V CB -0.580 31.191 31.823 -0.087 0.000 0.645 846 V HN 0.494 nan 8.190 nan 0.000 0.447 847 M N -0.443 119.129 119.600 -0.047 0.000 2.108 847 M HA -0.192 4.289 4.480 0.001 0.000 0.261 847 M C 2.146 178.434 176.300 -0.021 0.000 1.066 847 M CA 2.232 57.511 55.300 -0.035 0.000 1.107 847 M CB -0.303 32.273 32.600 -0.040 0.000 1.356 847 M HN 0.370 nan 8.290 nan 0.000 0.406 848 A N 0.034 122.846 122.820 -0.014 0.000 1.908 848 A HA -0.090 4.231 4.320 0.001 0.000 0.218 848 A C 2.261 179.859 177.584 0.023 0.000 1.181 848 A CA 1.895 53.935 52.037 0.005 0.000 0.627 848 A CB -1.684 17.322 19.000 0.010 0.000 0.818 848 A HN 0.638 nan 8.150 nan 0.000 0.445 849 G N -0.592 108.210 108.800 0.003 0.000 2.422 849 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 849 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 849 G C 1.377 176.394 174.900 0.196 0.000 1.146 849 G CA 0.957 46.087 45.100 0.050 0.000 0.769 849 G HN 0.503 nan 8.290 nan 0.000 0.547 850 E N 0.217 120.463 120.200 0.076 0.000 2.150 850 E HA 0.009 4.359 4.350 0.001 0.000 0.193 850 E C 2.600 179.248 176.600 0.080 0.000 0.985 850 E CA 0.229 56.694 56.400 0.109 0.000 0.814 850 E CB -0.207 29.519 29.700 0.043 0.000 0.752 850 E HN 0.420 nan 8.360 nan 0.000 0.466 851 L N 0.386 121.638 121.223 0.049 0.000 2.027 851 L HA -0.162 4.179 4.340 0.001 0.000 0.206 851 L C 2.676 179.567 176.870 0.035 0.000 1.074 851 L CA 1.089 55.946 54.840 0.028 0.000 0.745 851 L CB -0.268 41.799 42.059 0.014 0.000 0.898 851 L HN 0.091 nan 8.230 nan 0.000 0.433 852 S N -0.319 115.412 115.700 0.052 0.000 2.345 852 S HA -0.177 4.294 4.470 0.001 0.000 0.220 852 S C 1.848 176.459 174.600 0.018 0.000 1.031 852 S CA 1.302 59.525 58.200 0.039 0.000 0.996 852 S CB -0.244 62.987 63.200 0.052 0.000 0.882 852 S HN 0.276 nan 8.310 nan 0.000 0.445 853 L N 1.747 122.984 121.223 0.023 0.000 2.046 853 L HA 0.034 4.374 4.340 0.001 0.000 0.208 853 L C 2.183 179.024 176.870 -0.048 0.000 1.077 853 L CA 1.894 56.684 54.840 -0.084 0.000 0.747 853 L CB -0.701 41.176 42.059 -0.303 0.000 0.896 853 L HN 0.305 nan 8.230 nan 0.000 0.432 854 M N -0.798 118.801 119.600 -0.002 0.000 2.229 854 M HA -0.082 4.399 4.480 0.001 0.000 0.264 854 M C 2.351 178.650 176.300 -0.002 0.000 1.063 854 M CA 1.544 56.845 55.300 0.002 0.000 1.114 854 M CB -1.581 31.031 32.600 0.020 0.000 1.387 854 M HN 0.448 nan 8.290 nan 0.000 0.420 855 A N 0.114 122.934 122.820 0.000 0.000 1.898 855 A HA 0.078 4.398 4.320 0.001 0.000 0.216 855 A C 2.398 179.976 177.584 -0.008 0.000 1.181 855 A CA 1.782 53.818 52.037 -0.001 0.000 0.620 855 A CB -0.759 18.243 19.000 0.003 0.000 0.819 855 A HN 0.457 nan 8.150 nan 0.000 0.442 856 A N -0.460 122.350 122.820 -0.017 0.000 2.015 856 A HA 0.070 4.391 4.320 0.001 0.000 0.219 856 A C 2.096 179.664 177.584 -0.026 0.000 1.163 856 A CA 1.304 53.327 52.037 -0.024 0.000 0.646 856 A CB -0.465 18.513 19.000 -0.036 0.000 0.806 856 A HN 0.463 nan 8.150 nan 0.000 0.448 857 L N -1.140 120.065 121.223 -0.029 0.000 2.131 857 L HA -0.059 4.282 4.340 0.001 0.000 0.206 857 L C 3.005 179.866 176.870 -0.015 0.000 1.087 857 L CA 0.843 55.668 54.840 -0.026 0.000 0.767 857 L CB -0.424 41.617 42.059 -0.030 0.000 0.917 857 L HN 0.391 nan 8.230 nan 0.000 0.441 858 A N 0.089 122.903 122.820 -0.010 0.000 1.930 858 A HA -0.076 4.245 4.320 0.001 0.000 0.217 858 A C 2.448 180.029 177.584 -0.005 0.000 1.175 858 A CA 1.553 53.587 52.037 -0.004 0.000 0.627 858 A CB -0.531 18.468 19.000 0.000 0.000 0.815 858 A HN 0.366 nan 8.150 nan 0.000 0.443 859 A N -1.314 121.502 122.820 -0.007 0.000 2.067 859 A HA 0.435 4.756 4.320 0.001 0.000 0.217 859 A C 1.645 179.224 177.584 -0.008 0.000 1.156 859 A CA 1.436 53.469 52.037 -0.006 0.000 0.683 859 A CB -1.102 17.894 19.000 -0.006 0.000 0.808 859 A HN 2.113 nan 8.150 nan 0.000 0.455 860 G N 0.000 108.793 108.800 -0.011 0.000 5.446 860 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 860 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 860 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925