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 2r4f_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVXX XXXXXXXXET 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 0.000 177.302 177.300 0.003 0.000 1.155 444 P CA 0.000 63.102 63.100 0.004 0.000 0.800 444 P CB 0.000 31.704 31.700 0.006 0.000 0.726 445 N N -0.287 118.414 118.700 0.001 0.000 2.672 445 N HA 0.015 4.755 4.740 -0.000 0.000 0.229 445 N C 0.968 176.477 175.510 -0.000 0.000 1.043 445 N CA 0.219 53.269 53.050 0.001 0.000 0.932 445 N CB 0.325 38.811 38.487 -0.000 0.000 1.500 445 N HN 0.364 nan 8.380 nan 0.000 0.445 446 E N 0.849 121.048 120.200 -0.002 0.000 2.250 446 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 446 E C 1.132 177.730 176.600 -0.004 0.000 0.986 446 E CA 0.430 56.828 56.400 -0.003 0.000 0.849 446 E CB 0.248 29.945 29.700 -0.004 0.000 0.797 446 E HN 0.464 nan 8.360 nan 0.000 0.482 447 E N 0.188 120.386 120.200 -0.004 0.000 2.208 447 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 447 E C 1.761 178.359 176.600 -0.003 0.000 0.988 447 E CA 0.583 56.978 56.400 -0.007 0.000 0.828 447 E CB 0.125 29.820 29.700 -0.007 0.000 0.763 447 E HN 0.146 nan 8.360 nan 0.000 0.478 448 C N 0.328 119.629 119.300 0.003 0.000 2.435 448 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 448 C C 2.409 177.404 174.990 0.009 0.000 1.321 448 C CA 0.315 59.339 59.018 0.010 0.000 1.752 448 C CB -0.834 26.913 27.740 0.011 0.000 1.959 448 C HN 0.447 nan 8.230 nan 0.000 0.500 449 L N 0.158 121.383 121.223 0.003 0.000 2.217 449 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 449 L C 2.697 179.567 176.870 -0.001 0.000 1.107 449 L CA 1.273 56.115 54.840 0.002 0.000 0.783 449 L CB -0.622 41.437 42.059 -0.000 0.000 0.919 449 L HN 0.435 nan 8.230 nan 0.000 0.442 450 Q N -0.013 119.783 119.800 -0.006 0.000 2.137 450 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 450 Q C 2.312 178.302 176.000 -0.017 0.000 0.960 450 Q CA 1.195 56.990 55.803 -0.013 0.000 0.847 450 Q CB 0.036 28.762 28.738 -0.021 0.000 0.915 450 Q HN 0.528 nan 8.270 nan 0.000 0.448 451 I N 0.433 120.995 120.570 -0.013 0.000 2.439 451 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 451 I C 2.207 178.339 176.117 0.026 0.000 1.139 451 I CA 0.681 61.974 61.300 -0.011 0.000 1.438 451 I CB -0.103 37.898 38.000 0.003 0.000 1.085 451 I HN 0.167 nan 8.210 nan 0.000 0.427 452 L N 0.773 122.012 121.223 0.027 0.000 2.141 452 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 452 L C 2.374 179.258 176.870 0.024 0.000 1.094 452 L CA 1.446 56.306 54.840 0.032 0.000 0.763 452 L CB -0.448 41.624 42.059 0.022 0.000 0.908 452 L HN 0.259 nan 8.230 nan 0.000 0.437 453 G N -0.619 108.188 108.800 0.012 0.000 2.484 453 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 453 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 453 G C 0.811 175.716 174.900 0.009 0.000 1.130 453 G CA -0.036 45.068 45.100 0.007 0.000 0.784 453 G HN 0.365 nan 8.290 nan 0.000 0.543 459 A N -0.072 122.800 122.820 0.086 0.000 2.195 459 A HA 0.371 4.691 4.320 -0.000 0.000 0.210 459 A C 1.854 179.445 177.584 0.011 0.000 1.165 459 A CA 1.748 53.815 52.037 0.049 0.000 0.806 459 A CB -0.166 18.840 19.000 0.011 0.000 0.847 459 A HN 0.388 nan 8.150 nan 0.000 0.482 460 K N -0.732 119.632 120.400 -0.060 0.000 2.148 460 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 460 K C 1.089 177.545 176.600 -0.241 0.000 1.050 460 K CA 1.373 57.533 56.287 -0.211 0.000 0.942 460 K CB -0.241 32.030 32.500 -0.382 0.000 0.724 460 K HN 0.465 nan 8.250 nan 0.000 0.446 461 F N 1.207 121.155 119.950 -0.003 0.000 2.407 461 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 461 F C 0.724 176.522 175.800 -0.002 0.000 1.097 461 F CA 0.138 58.137 58.000 -0.002 0.000 1.422 461 F CB -0.011 38.988 39.000 -0.002 0.000 1.067 461 F HN -0.135 nan 8.300 nan 0.000 0.539 462 L N 0.526 121.840 121.223 0.151 0.000 2.371 462 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 462 L C 0.835 177.731 176.870 0.043 0.000 1.124 462 L CA -0.714 54.177 54.840 0.085 0.000 0.816 462 L CB 0.814 42.911 42.059 0.065 0.000 1.129 462 L HN 0.016 nan 8.230 nan 0.000 0.448 463 S N 0.039 115.760 115.700 0.035 0.000 2.655 463 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 463 S C 0.399 175.006 174.600 0.011 0.000 1.240 463 S CA -0.686 57.526 58.200 0.020 0.000 0.986 463 S CB 1.257 64.469 63.200 0.020 0.000 0.985 463 S HN 0.614 nan 8.310 nan 0.000 0.562 464 D N 1.130 121.534 120.400 0.006 0.000 2.117 464 D HA 0.050 4.690 4.640 -0.000 0.000 0.198 464 D C 2.104 178.403 176.300 -0.002 0.000 0.982 464 D CA 1.749 55.749 54.000 0.001 0.000 0.828 464 D CB -0.613 40.187 40.800 0.001 0.000 0.967 464 D HN 0.677 nan 8.370 nan 0.000 0.464 465 A N 0.502 123.323 122.820 0.001 0.000 2.015 465 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 465 A C 1.937 179.522 177.584 0.001 0.000 1.163 465 A CA 1.166 53.203 52.037 -0.001 0.000 0.646 465 A CB -0.389 18.611 19.000 0.001 0.000 0.806 465 A HN 0.170 nan 8.150 nan 0.000 0.448 466 E N -0.336 119.867 120.200 0.005 0.000 2.107 466 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 466 E C 1.708 178.311 176.600 0.005 0.000 0.982 466 E CA 1.025 57.429 56.400 0.008 0.000 0.809 466 E CB -0.196 29.514 29.700 0.015 0.000 0.756 466 E HN 0.729 nan 8.360 nan 0.000 0.459 467 I N 0.721 121.293 120.570 0.003 0.000 2.353 467 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 467 I C 2.157 178.270 176.117 -0.006 0.000 1.119 467 I CA 0.850 62.149 61.300 -0.001 0.000 1.417 467 I CB -0.129 37.869 38.000 -0.004 0.000 1.078 467 I HN 0.074 nan 8.210 nan 0.000 0.421 468 I N 0.378 120.942 120.570 -0.009 0.000 2.394 468 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 468 I C 2.675 178.787 176.117 -0.009 0.000 1.136 468 I CA 1.208 62.501 61.300 -0.012 0.000 1.425 468 I CB -0.370 37.621 38.000 -0.015 0.000 1.079 468 I HN 0.332 nan 8.210 nan 0.000 0.425 469 Q N 0.805 120.602 119.800 -0.005 0.000 2.124 469 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 469 Q C 2.281 178.279 176.000 -0.004 0.000 0.977 469 Q CA 1.614 57.415 55.803 -0.004 0.000 0.850 469 Q CB 0.084 28.821 28.738 -0.001 0.000 0.901 469 Q HN 0.388 nan 8.270 nan 0.000 0.429 470 L N -0.564 120.657 121.223 -0.003 0.000 2.056 470 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 470 L C 0.996 177.863 176.870 -0.005 0.000 1.078 470 L CA 0.880 55.719 54.840 -0.003 0.000 0.749 470 L CB -0.187 41.871 42.059 -0.002 0.000 0.901 470 L HN -0.021 nan 8.230 nan 0.000 0.433 483 T N -0.363 114.183 114.554 -0.012 0.000 3.057 483 T HA 0.162 4.512 4.350 -0.000 0.000 0.254 483 T C 1.657 176.341 174.700 -0.028 0.000 1.094 483 T CA 0.686 62.774 62.100 -0.020 0.000 1.088 483 T CB 0.017 68.883 68.868 -0.003 0.000 0.934 483 T HN 0.066 nan 8.240 nan 0.000 0.497 484 L N 0.663 121.873 121.223 -0.022 0.000 2.056 484 L HA 0.301 4.641 4.340 -0.000 0.000 0.207 484 L C 1.115 177.970 176.870 -0.026 0.000 1.078 484 L CA 1.096 55.926 54.840 -0.017 0.000 0.749 484 L CB -0.530 41.523 42.059 -0.010 0.000 0.901 484 L HN 0.316 nan 8.230 nan 0.000 0.433 485 I N -0.560 119.985 120.570 -0.041 0.000 2.532 485 I HA 0.036 4.206 4.170 -0.000 0.000 0.292 485 I C 1.258 177.325 176.117 -0.084 0.000 1.014 485 I CA -0.381 60.889 61.300 -0.051 0.000 1.340 485 I CB 1.218 39.188 38.000 -0.049 0.000 1.422 485 I HN 0.083 nan 8.210 nan 0.000 0.528 486 E N 2.124 122.278 120.200 -0.076 0.000 2.001 486 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 486 E C 0.628 177.143 176.600 -0.143 0.000 1.002 486 E CA 1.197 57.542 56.400 -0.092 0.000 0.819 486 E CB -0.487 29.171 29.700 -0.071 0.000 0.769 486 E HN 0.772 nan 8.360 nan 0.000 0.454 487 T N -1.468 113.022 114.554 -0.106 0.000 2.922 487 T HA 0.252 4.602 4.350 -0.000 0.000 0.285 487 T C 0.327 174.963 174.700 -0.107 0.000 1.005 487 T CA -0.524 61.522 62.100 -0.091 0.000 1.061 487 T CB 1.040 69.912 68.868 0.007 0.000 1.007 487 T HN 0.077 nan 8.240 nan 0.000 0.502 488 H N 0.012 119.114 119.070 0.054 0.000 2.389 488 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 488 H C 2.235 177.558 175.328 -0.009 0.000 1.081 488 H CA 1.779 57.851 56.048 0.041 0.000 1.345 488 H CB 0.172 30.009 29.762 0.126 0.000 1.393 488 H HN 0.848 nan 8.280 nan 0.000 0.520 489 E N 0.951 121.283 120.200 0.220 0.000 2.106 489 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 489 E C 2.307 179.001 176.600 0.156 0.000 0.984 489 E CA 0.543 57.075 56.400 0.220 0.000 0.806 489 E CB 0.120 30.001 29.700 0.301 0.000 0.750 489 E HN 0.323 nan 8.360 nan 0.000 0.458 490 R N -0.292 120.265 120.500 0.095 0.000 2.092 490 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 490 R C 2.322 178.625 176.300 0.005 0.000 1.119 490 R CA 1.393 57.526 56.100 0.055 0.000 0.970 490 R CB -0.437 29.876 30.300 0.022 0.000 0.864 490 R HN 0.236 nan 8.270 nan 0.000 0.440 491 G N 0.057 108.843 108.800 -0.022 0.000 2.440 491 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 491 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 491 G C 1.379 176.229 174.900 -0.084 0.000 1.154 491 G CA 0.954 46.024 45.100 -0.051 0.000 0.767 491 G HN 0.224 nan 8.290 nan 0.000 0.552 492 V N 0.726 120.565 119.914 -0.125 0.000 2.343 492 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 492 V C 3.000 178.964 176.094 -0.216 0.000 1.051 492 V CA 2.189 64.376 62.300 -0.189 0.000 1.036 492 V CB -0.504 31.154 31.823 -0.275 0.000 0.654 492 V HN 0.480 nan 8.190 nan 0.000 0.451 493 S N -0.213 115.397 115.700 -0.150 0.000 2.359 493 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 493 S C 1.901 176.407 174.600 -0.156 0.000 1.035 493 S CA 1.865 59.939 58.200 -0.209 0.000 1.018 493 S CB -0.343 62.874 63.200 0.028 0.000 0.876 493 S HN 0.416 nan 8.310 nan 0.000 0.448 494 I N 1.557 122.074 120.570 -0.088 0.000 2.226 494 I HA -0.073 4.096 4.170 -0.000 0.000 0.245 494 I C 2.630 178.697 176.117 -0.083 0.000 1.100 494 I CA 1.267 62.525 61.300 -0.069 0.000 1.374 494 I CB -0.405 37.569 38.000 -0.044 0.000 1.057 494 I HN 0.263 nan 8.210 nan 0.000 0.413 495 R N 0.410 120.853 120.500 -0.096 0.000 2.081 495 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 495 R C 2.456 178.691 176.300 -0.109 0.000 1.131 495 R CA 1.398 57.444 56.100 -0.090 0.000 0.960 495 R CB -0.096 30.151 30.300 -0.089 0.000 0.856 495 R HN 0.256 nan 8.270 nan 0.000 0.436 496 R N -0.018 120.384 120.500 -0.164 0.000 2.081 496 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 496 R C 2.467 178.687 176.300 -0.133 0.000 1.131 496 R CA 1.919 57.909 56.100 -0.184 0.000 0.960 496 R CB -0.172 29.933 30.300 -0.325 0.000 0.856 496 R HN 0.405 nan 8.270 nan 0.000 0.436 497 Q N 0.334 120.061 119.800 -0.120 0.000 2.079 497 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 497 Q C 2.202 178.166 176.000 -0.060 0.000 0.974 497 Q CA 1.183 56.938 55.803 -0.081 0.000 0.840 497 Q CB -0.064 28.635 28.738 -0.066 0.000 0.898 497 Q HN 0.334 nan 8.270 nan 0.000 0.430 498 L N 0.076 121.264 121.223 -0.058 0.000 2.083 498 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 498 L C 2.303 179.148 176.870 -0.042 0.000 1.083 498 L CA 0.528 55.342 54.840 -0.043 0.000 0.752 498 L CB -0.307 41.728 42.059 -0.040 0.000 0.899 498 L HN 0.247 nan 8.230 nan 0.000 0.433 499 L N -0.347 120.845 121.223 -0.052 0.000 2.056 499 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 499 L C 2.819 179.664 176.870 -0.041 0.000 1.078 499 L CA 2.008 56.821 54.840 -0.046 0.000 0.749 499 L CB -0.507 41.519 42.059 -0.054 0.000 0.901 499 L HN 0.360 nan 8.230 nan 0.000 0.433 500 S N -0.925 114.746 115.700 -0.050 0.000 2.383 500 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 500 S C 1.947 176.528 174.600 -0.031 0.000 1.030 500 S CA 1.447 59.622 58.200 -0.042 0.000 1.002 500 S CB -0.711 62.459 63.200 -0.050 0.000 0.829 500 S HN 0.547 nan 8.310 nan 0.000 0.467 501 K N 0.998 121.380 120.400 -0.029 0.000 2.439 501 K HA 0.115 4.435 4.320 -0.000 0.000 0.197 501 K C 1.837 178.426 176.600 -0.018 0.000 1.041 501 K CA 0.736 57.009 56.287 -0.022 0.000 0.970 501 K CB -0.014 32.473 32.500 -0.021 0.000 0.773 501 K HN 0.452 nan 8.250 nan 0.000 0.479 502 K N 0.274 120.662 120.400 -0.020 0.000 2.356 502 K HA 0.134 4.454 4.320 -0.000 0.000 0.195 502 K C 0.289 176.881 176.600 -0.014 0.000 1.037 502 K CA 0.096 56.373 56.287 -0.016 0.000 1.014 502 K CB 0.320 32.810 32.500 -0.017 0.000 0.815 502 K HN 0.011 nan 8.250 nan 0.000 0.507 503 L N 1.062 122.276 121.223 -0.016 0.000 2.375 503 L HA 0.097 4.437 4.340 -0.000 0.000 0.271 503 L C 1.649 178.513 176.870 -0.010 0.000 1.107 503 L CA -0.414 54.419 54.840 -0.013 0.000 0.806 503 L CB 1.475 43.525 42.059 -0.015 0.000 1.146 503 L HN 0.070 nan 8.230 nan 0.000 0.447 504 S N 0.055 115.751 115.700 -0.007 0.000 2.402 504 S HA -0.136 4.333 4.470 -0.000 0.000 0.229 504 S C 0.697 175.295 174.600 -0.004 0.000 1.021 504 S CA 0.614 58.811 58.200 -0.005 0.000 0.974 504 S CB -0.137 63.061 63.200 -0.003 0.000 0.800 504 S HN 0.664 nan 8.310 nan 0.000 0.484 505 E N 1.797 121.995 120.200 -0.004 0.000 2.346 505 E HA 0.427 4.777 4.350 -0.000 0.000 0.239 505 E C -2.322 174.274 176.600 -0.007 0.000 0.943 505 E CA -2.551 53.848 56.400 -0.002 0.000 0.751 505 E CB 1.415 31.117 29.700 0.004 0.000 1.241 505 E HN 0.058 nan 8.360 nan 0.000 0.423 506 P HA -0.176 nan 4.420 nan 0.000 0.219 506 P C 0.852 178.138 177.300 -0.023 0.000 1.146 506 P CA 1.128 64.216 63.100 -0.020 0.000 0.808 506 P CB 0.187 31.874 31.700 -0.021 0.000 0.779 507 S N -2.206 113.485 115.700 -0.016 0.000 2.603 507 S HA 0.014 4.484 4.470 -0.000 0.000 0.229 507 S C 1.757 176.353 174.600 -0.005 0.000 0.972 507 S CA 0.510 58.698 58.200 -0.019 0.000 0.935 507 S CB -1.157 62.038 63.200 -0.009 0.000 0.769 507 S HN 0.008 nan 8.310 nan 0.000 0.536 508 S N 2.243 117.943 115.700 -0.000 0.000 2.383 508 S HA 0.053 4.523 4.470 -0.000 0.000 0.229 508 S C 1.523 176.129 174.600 0.010 0.000 1.030 508 S CA 1.271 59.480 58.200 0.014 0.000 1.002 508 S CB -0.476 62.726 63.200 0.004 0.000 0.829 508 S HN 0.574 nan 8.310 nan 0.000 0.467 509 L N 1.412 122.622 121.223 -0.021 0.000 2.552 509 L HA 0.028 4.368 4.340 -0.000 0.000 0.227 509 L C 2.510 179.352 176.870 -0.048 0.000 1.146 509 L CA 0.325 55.143 54.840 -0.036 0.000 0.858 509 L CB -0.462 41.556 42.059 -0.068 0.000 0.969 509 L HN 0.370 nan 8.230 nan 0.000 0.451 510 Q N 0.497 120.249 119.800 -0.080 0.000 2.077 510 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 510 Q C 1.379 177.205 176.000 -0.289 0.000 0.989 510 Q CA 2.114 57.788 55.803 -0.216 0.000 0.853 510 Q CB -0.074 28.466 28.738 -0.330 0.000 0.907 510 Q HN 0.570 nan 8.270 nan 0.000 0.418 511 Y N -0.585 119.711 120.300 -0.008 0.000 2.468 511 Y HA 0.155 4.704 4.550 -0.000 0.000 0.268 511 Y C -0.056 175.816 175.900 -0.047 0.000 1.177 511 Y CA -0.711 57.378 58.100 -0.019 0.000 1.265 511 Y CB 0.709 39.158 38.460 -0.018 0.000 1.103 511 Y HN 0.120 nan 8.280 nan 0.000 0.522 512 L N 4.633 125.885 121.223 0.049 0.000 2.295 512 L HA 0.371 4.710 4.340 -0.000 0.000 0.288 512 L C -2.469 174.364 176.870 -0.061 0.000 1.079 512 L CA -2.289 52.532 54.840 -0.031 0.000 0.830 512 L CB 0.111 42.151 42.059 -0.032 0.000 1.200 512 L HN -0.166 nan 8.230 nan 0.000 0.438 513 P HA 0.167 nan 4.420 nan 0.000 0.277 513 P C -1.016 176.132 177.300 -0.255 0.000 1.240 513 P CA 0.125 63.054 63.100 -0.285 0.000 0.798 513 P CB 0.863 32.230 31.700 -0.554 0.000 0.979 514 Y N -0.935 119.337 120.300 -0.046 0.000 2.449 514 Y HA 0.406 4.956 4.550 0.000 0.000 0.283 514 Y C 0.574 176.749 175.900 0.459 0.000 1.079 514 Y CA -0.616 57.646 58.100 0.270 0.000 1.099 514 Y CB -0.072 38.503 38.460 0.191 0.000 1.354 514 Y HN -0.006 nan 8.280 nan 0.000 0.569 515 R N 3.086 123.329 120.500 -0.429 0.000 2.590 515 R HA 0.107 4.447 4.340 -0.000 0.000 0.274 515 R C -0.275 176.038 176.300 0.021 0.000 1.061 515 R CA 1.082 56.977 56.100 -0.341 0.000 1.081 515 R CB 0.054 30.084 30.300 -0.450 0.000 0.984 515 R HN 0.396 nan 8.270 nan 0.000 0.448 516 D N -0.396 120.025 120.400 0.035 0.000 3.046 516 D HA -0.268 4.372 4.640 -0.000 0.000 0.210 516 D C -0.562 175.726 176.300 -0.020 0.000 1.124 516 D CA 1.239 55.250 54.000 0.018 0.000 0.986 516 D CB -1.284 39.516 40.800 0.000 0.000 1.118 516 D HN 0.476 nan 8.370 nan 0.000 0.416 517 Y N 1.798 121.990 120.300 -0.181 0.000 2.309 517 Y HA 0.330 4.880 4.550 0.000 0.000 0.327 517 Y C 0.622 176.212 175.900 -0.517 0.000 1.172 517 Y CA -0.807 57.015 58.100 -0.463 0.000 1.280 517 Y CB 0.693 38.736 38.460 -0.696 0.000 1.234 517 Y HN -0.236 nan 8.280 nan 0.000 0.512 518 N N 5.026 123.015 118.700 -1.185 0.000 2.549 518 N HA -0.016 4.724 4.740 -0.000 0.000 0.267 518 N C -0.387 174.631 175.510 -0.821 0.000 1.182 518 N CA 0.503 53.068 53.050 -0.808 0.000 1.019 518 N CB -0.450 37.667 38.487 -0.616 0.000 1.380 518 N HN 0.703 nan 8.380 nan 0.000 0.505 519 Y N 0.430 120.572 120.300 -0.263 0.000 2.561 519 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 519 Y C 2.415 178.101 175.900 -0.357 0.000 1.141 519 Y CA 0.554 58.573 58.100 -0.135 0.000 1.303 519 Y CB 0.112 38.600 38.460 0.047 0.000 1.015 519 Y HN 0.574 nan 8.280 nan 0.000 0.547 520 S N 0.116 115.607 115.700 -0.348 0.000 2.400 520 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 520 S C 1.562 176.030 174.600 -0.220 0.000 1.025 520 S CA 1.247 59.181 58.200 -0.444 0.000 0.993 520 S CB -0.700 62.362 63.200 -0.231 0.000 0.808 520 S HN 0.547 nan 8.310 nan 0.000 0.478 521 L N 0.542 121.667 121.223 -0.162 0.000 2.529 521 L HA 0.229 4.569 4.340 -0.000 0.000 0.223 521 L C 2.037 178.887 176.870 -0.033 0.000 1.113 521 L CA 0.005 54.791 54.840 -0.091 0.000 0.861 521 L CB -0.006 41.991 42.059 -0.103 0.000 1.012 521 L HN 0.220 nan 8.230 nan 0.000 0.461 522 V N -1.380 118.535 119.914 0.002 0.000 2.492 522 V HA 0.038 4.158 4.120 -0.000 0.000 0.241 522 V C 1.330 177.475 176.094 0.083 0.000 1.041 522 V CA 0.483 62.839 62.300 0.094 0.000 1.057 522 V CB -0.126 31.843 31.823 0.243 0.000 0.711 522 V HN 0.208 nan 8.190 nan 0.000 0.468 523 M N 0.972 120.611 119.600 0.064 0.000 2.269 523 M HA 0.259 4.739 4.480 -0.000 0.000 0.350 523 M C 1.412 177.748 176.300 0.060 0.000 1.429 523 M CA 0.937 56.283 55.300 0.077 0.000 1.063 523 M CB -1.112 31.554 32.600 0.110 0.000 1.841 523 M HN 0.483 nan 8.290 nan 0.000 0.455 524 G N 2.508 111.344 108.800 0.061 0.000 2.179 524 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.257 524 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.257 524 G C 0.553 175.475 174.900 0.036 0.000 1.010 524 G CA 0.844 45.972 45.100 0.047 0.000 0.736 524 G HN 1.041 nan 8.290 nan 0.000 0.513 525 A N -2.785 120.057 122.820 0.038 0.000 1.704 525 A HA 0.494 4.814 4.320 -0.000 0.000 0.211 525 A C 1.781 179.386 177.584 0.034 0.000 1.792 525 A CA 1.664 53.719 52.037 0.030 0.000 1.264 525 A CB -0.155 18.857 19.000 0.021 0.000 1.235 525 A HN 0.890 nan 8.150 nan 0.000 0.440 526 C N -1.328 118.001 119.300 0.048 0.000 3.123 526 C HA 0.578 5.038 4.460 -0.000 0.000 0.399 526 C C 0.604 175.632 174.990 0.062 0.000 1.320 526 C CA -0.034 59.016 59.018 0.053 0.000 1.949 526 C CB -0.249 27.528 27.740 0.062 0.000 2.692 526 C HN 0.670 nan 8.230 nan 0.000 0.623 527 C N 1.122 120.467 119.300 0.074 0.000 3.239 527 C HA 0.649 5.109 4.460 -0.000 0.000 0.329 527 C C -1.820 173.212 174.990 0.070 0.000 1.252 527 C CA -0.242 58.821 59.018 0.075 0.000 1.323 527 C CB 1.143 28.942 27.740 0.098 0.000 1.663 527 C HN 0.531 nan 8.230 nan 0.000 0.487 528 E N 1.843 122.074 120.200 0.053 0.000 2.320 528 E HA 0.539 4.888 4.350 -0.000 0.000 0.264 528 E C -0.339 176.280 176.600 0.032 0.000 0.923 528 E CA -0.434 55.991 56.400 0.041 0.000 0.796 528 E CB 0.614 30.333 29.700 0.031 0.000 1.262 528 E HN 0.598 nan 8.360 nan 0.000 0.428 529 N N -0.631 118.080 118.700 0.018 0.000 2.727 529 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 529 N C -0.978 174.532 175.510 0.001 0.000 1.048 529 N CA 0.464 53.516 53.050 0.003 0.000 0.714 529 N CB -1.710 36.778 38.487 0.002 0.000 0.959 529 N HN 0.200 nan 8.380 nan 0.000 0.544 530 V N 1.281 121.197 119.914 0.004 0.000 2.521 530 V HA 0.067 4.187 4.120 -0.000 0.000 0.286 530 V C 1.937 178.012 176.094 -0.031 0.000 1.034 530 V CA 0.182 62.493 62.300 0.019 0.000 1.045 530 V CB 0.626 32.483 31.823 0.057 0.000 0.974 530 V HN 0.403 nan 8.190 nan 0.000 0.480 531 I N 1.485 122.053 120.570 -0.004 0.000 4.154 531 I HA 0.757 4.927 4.170 -0.000 0.000 0.334 531 I C 0.742 176.862 176.117 0.006 0.000 1.371 531 I CA 0.302 61.573 61.300 -0.049 0.000 1.110 531 I CB 0.415 38.379 38.000 -0.059 0.000 1.085 531 I HN 0.736 nan 8.210 nan 0.000 0.398 532 G N 1.590 110.471 108.800 0.135 0.000 2.334 532 G HA2 0.162 4.122 3.960 -0.000 0.000 0.249 532 G HA3 0.162 4.122 3.960 -0.000 0.000 0.249 532 G C -1.848 173.175 174.900 0.205 0.000 1.327 532 G CA -0.269 44.978 45.100 0.245 0.000 0.979 532 G HN 0.413 nan 8.290 nan 0.000 0.471 533 Y N -2.203 118.092 120.300 -0.009 0.000 2.553 533 Y HA 0.870 5.420 4.550 0.000 0.000 0.347 533 Y C -0.495 175.355 175.900 -0.084 0.000 1.019 533 Y CA -1.878 56.125 58.100 -0.163 0.000 1.032 533 Y CB 2.067 40.224 38.460 -0.504 0.000 1.284 533 Y HN 0.707 nan 8.280 nan 0.000 0.466 534 M N 4.646 124.288 119.600 0.069 0.000 2.066 534 M HA 0.552 5.032 4.480 -0.000 0.000 0.340 534 M C -2.931 173.439 176.300 0.118 0.000 1.053 534 M CA -3.132 52.190 55.300 0.036 0.000 0.983 534 M CB 0.704 33.317 32.600 0.023 0.000 1.520 534 M HN 0.491 nan 8.290 nan 0.000 0.428 535 P HA 0.291 nan 4.420 nan 0.000 0.281 535 P C -1.170 176.173 177.300 0.072 0.000 1.286 535 P CA -0.160 63.025 63.100 0.141 0.000 0.772 535 P CB 0.122 31.913 31.700 0.153 0.000 0.862 536 I N 5.315 125.922 120.570 0.061 0.000 2.339 536 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 536 I C -2.075 174.064 176.117 0.037 0.000 0.994 536 I CA -3.073 58.252 61.300 0.041 0.000 1.191 536 I CB 0.730 38.752 38.000 0.036 0.000 1.343 536 I HN 0.134 nan 8.210 nan 0.000 0.458 537 P HA 0.088 nan 4.420 nan 0.000 0.264 537 P C -0.514 176.801 177.300 0.025 0.000 1.183 537 P CA 0.031 63.146 63.100 0.026 0.000 0.763 537 P CB 0.594 32.306 31.700 0.020 0.000 0.807 538 V N 3.533 123.461 119.914 0.024 0.000 2.409 538 V HA 0.628 4.748 4.120 -0.000 0.000 0.291 538 V C 0.774 176.880 176.094 0.020 0.000 1.020 538 V CA -0.286 62.028 62.300 0.022 0.000 0.848 538 V CB 1.465 33.301 31.823 0.022 0.000 0.990 538 V HN 0.755 nan 8.190 nan 0.000 0.430 539 G N 2.574 111.387 108.800 0.020 0.000 2.509 539 G HA2 0.642 4.602 3.960 -0.000 0.000 0.328 539 G HA3 0.642 4.602 3.960 -0.000 0.000 0.328 539 G C -1.301 173.612 174.900 0.021 0.000 1.194 539 G CA -0.685 44.426 45.100 0.019 0.000 0.967 539 G HN 0.622 nan 8.290 nan 0.000 0.488 540 V N 0.053 119.980 119.914 0.022 0.000 2.540 540 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 540 V C -0.151 175.959 176.094 0.026 0.000 1.035 540 V CA -0.525 61.790 62.300 0.025 0.000 0.873 540 V CB 1.255 33.094 31.823 0.026 0.000 0.992 540 V HN 1.229 nan 8.190 nan 0.000 0.428 541 A N 4.783 127.622 122.820 0.030 0.000 2.318 541 A HA 1.029 5.348 4.320 -0.000 0.000 0.317 541 A C 0.200 177.809 177.584 0.042 0.000 1.159 541 A CA 0.266 52.322 52.037 0.031 0.000 0.799 541 A CB 1.183 20.199 19.000 0.027 0.000 1.194 541 A HN 2.078 nan 8.150 nan 0.000 0.479 542 G N 1.715 110.538 108.800 0.039 0.000 2.341 542 G HA2 0.478 4.438 3.960 -0.000 0.000 0.293 542 G HA3 0.478 4.438 3.960 -0.000 0.000 0.293 542 G C -3.429 171.491 174.900 0.032 0.000 1.298 542 G CA -0.518 44.610 45.100 0.046 0.000 0.868 542 G HN 0.648 nan 8.290 nan 0.000 0.540 543 P HA 0.407 nan 4.420 nan 0.000 0.271 543 P C -0.564 176.772 177.300 0.059 0.000 1.216 543 P CA -0.277 62.847 63.100 0.039 0.000 0.771 543 P CB 1.537 33.244 31.700 0.011 0.000 0.864 544 L N 5.003 126.291 121.223 0.107 0.000 2.268 544 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 544 L C -0.544 176.423 176.870 0.160 0.000 1.064 544 L CA -0.364 54.556 54.840 0.132 0.000 0.824 544 L CB -0.269 41.886 42.059 0.159 0.000 1.202 544 L HN 0.359 nan 8.230 nan 0.000 0.433 545 C N 6.363 125.720 119.300 0.095 0.000 2.383 545 C HA 0.520 4.980 4.460 -0.000 0.000 0.350 545 C C 0.001 175.055 174.990 0.107 0.000 1.173 545 C CA -0.621 58.441 59.018 0.074 0.000 1.645 545 C CB -1.084 26.677 27.740 0.035 0.000 2.221 545 C HN 0.697 nan 8.230 nan 0.000 0.528 546 L N 4.332 125.660 121.223 0.174 0.000 2.439 546 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 546 L C -0.297 176.692 176.870 0.198 0.000 0.972 546 L CA 0.502 55.460 54.840 0.197 0.000 0.836 546 L CB 0.963 43.176 42.059 0.257 0.000 1.255 546 L HN 0.676 nan 8.230 nan 0.000 0.404 547 D N 4.338 124.808 120.400 0.116 0.000 2.689 547 D HA -0.237 4.403 4.640 -0.000 0.000 0.237 547 D C 0.356 176.697 176.300 0.068 0.000 1.148 547 D CA 1.309 55.364 54.000 0.092 0.000 0.656 547 D CB -0.404 40.461 40.800 0.108 0.000 1.050 547 D HN 0.976 nan 8.370 nan 0.000 0.426 548 E N -2.404 117.821 120.200 0.042 0.000 3.496 548 E HA -0.275 4.075 4.350 -0.000 0.000 0.300 548 E C 0.147 176.728 176.600 -0.031 0.000 0.877 548 E CA 1.331 57.736 56.400 0.008 0.000 1.050 548 E CB -0.531 29.174 29.700 0.007 0.000 1.532 548 E HN 0.520 nan 8.360 nan 0.000 0.447 549 K N 0.245 120.616 120.400 -0.049 0.000 2.306 549 K HA 0.555 4.875 4.320 -0.000 0.000 0.236 549 K C -0.410 176.019 176.600 -0.284 0.000 1.013 549 K CA -0.664 55.490 56.287 -0.222 0.000 0.857 549 K CB 1.505 33.784 32.500 -0.369 0.000 1.214 549 K HN -0.048 nan 8.250 nan 0.000 0.449 550 E N 1.173 121.095 120.200 -0.462 0.000 2.224 550 E HA 0.325 4.675 4.350 -0.000 0.000 0.265 550 E C -1.387 174.922 176.600 -0.486 0.000 0.878 550 E CA -0.489 55.721 56.400 -0.317 0.000 0.759 550 E CB 1.279 30.887 29.700 -0.154 0.000 1.164 550 E HN 0.251 nan 8.360 nan 0.000 0.414 551 F N 1.366 121.316 119.950 0.001 0.000 2.508 551 F HA 0.281 4.808 4.527 -0.000 0.000 0.325 551 F C 0.404 176.205 175.800 0.001 0.000 1.090 551 F CA -0.994 57.007 58.000 0.001 0.000 0.945 551 F CB 1.643 40.644 39.000 0.001 0.000 1.156 551 F HN 0.119 nan 8.300 nan 0.000 0.463 552 Q N 3.088 122.996 119.800 0.181 0.000 2.431 552 Q HA 0.340 4.680 4.340 -0.000 0.000 0.249 552 Q C -0.831 175.231 176.000 0.104 0.000 1.025 552 Q CA -0.477 55.389 55.803 0.106 0.000 0.835 552 Q CB 1.903 30.678 28.738 0.061 0.000 1.207 552 Q HN 0.394 nan 8.270 nan 0.000 0.490 553 V N 5.845 125.810 119.914 0.085 0.000 2.385 553 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 553 V C -1.927 174.190 176.094 0.039 0.000 1.043 553 V CA -1.529 60.805 62.300 0.056 0.000 0.906 553 V CB 0.871 32.715 31.823 0.037 0.000 0.995 553 V HN 0.514 nan 8.190 nan 0.000 0.467 554 P HA 0.388 nan 4.420 nan 0.000 0.280 554 P C -0.906 176.410 177.300 0.026 0.000 1.244 554 P CA -0.349 62.768 63.100 0.028 0.000 0.784 554 P CB 0.913 32.629 31.700 0.025 0.000 0.913 555 M N 2.318 121.933 119.600 0.024 0.000 2.165 555 M HA 0.471 4.951 4.480 -0.000 0.000 0.283 555 M C -0.506 175.808 176.300 0.024 0.000 0.978 555 M CA -0.653 54.660 55.300 0.023 0.000 0.948 555 M CB 2.485 35.095 32.600 0.016 0.000 1.599 555 M HN 0.269 nan 8.290 nan 0.000 0.450 556 A N 2.552 125.389 122.820 0.028 0.000 2.279 556 A HA 0.764 5.084 4.320 -0.000 0.000 0.306 556 A C -0.196 177.402 177.584 0.025 0.000 1.300 556 A CA -0.239 51.815 52.037 0.028 0.000 0.925 556 A CB 0.599 19.619 19.000 0.033 0.000 1.152 556 A HN 0.745 nan 8.150 nan 0.000 0.544 557 T N 0.237 114.803 114.554 0.021 0.000 2.840 557 T HA 0.531 4.881 4.350 -0.000 0.000 0.317 557 T C 0.485 175.194 174.700 0.016 0.000 1.401 557 T CA 0.358 62.468 62.100 0.017 0.000 1.028 557 T CB 1.388 70.266 68.868 0.016 0.000 1.317 557 T HN 0.978 nan 8.240 nan 0.000 0.495 558 T N -0.688 113.873 114.554 0.013 0.000 3.132 558 T HA 0.380 4.730 4.350 -0.000 0.000 0.274 558 T C 0.258 174.962 174.700 0.008 0.000 1.011 558 T CA -0.306 61.800 62.100 0.009 0.000 0.899 558 T CB -0.003 68.869 68.868 0.007 0.000 1.089 558 T HN 0.563 nan 8.240 nan 0.000 0.543 559 E N 1.605 121.812 120.200 0.011 0.000 2.089 559 E HA 0.493 4.843 4.350 -0.000 0.000 0.284 559 E C 0.568 177.176 176.600 0.013 0.000 1.023 559 E CA -0.726 55.681 56.400 0.012 0.000 0.819 559 E CB 0.445 30.156 29.700 0.018 0.000 1.076 559 E HN 0.502 nan 8.360 nan 0.000 0.396 560 G N 2.623 111.428 108.800 0.008 0.000 2.414 560 G HA2 0.035 3.995 3.960 -0.000 0.000 0.236 560 G HA3 0.035 3.995 3.960 -0.000 0.000 0.236 560 G C 0.567 175.473 174.900 0.009 0.000 1.293 560 G CA 0.021 45.125 45.100 0.007 0.000 0.869 560 G HN 0.944 nan 8.290 nan 0.000 0.556 561 C N 0.879 120.185 119.300 0.011 0.000 5.716 561 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 561 C C 2.349 177.355 174.990 0.027 0.000 1.974 561 C CA 0.619 59.645 59.018 0.013 0.000 1.737 561 C CB -1.966 25.776 27.740 0.003 0.000 2.710 561 C HN 0.842 nan 8.230 nan 0.000 0.494 562 L N 1.574 122.819 121.223 0.036 0.000 1.994 562 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 562 L C 2.300 179.202 176.870 0.053 0.000 1.071 562 L CA 2.723 57.600 54.840 0.061 0.000 0.745 562 L CB -0.652 41.441 42.059 0.057 0.000 0.892 562 L HN 0.344 nan 8.230 nan 0.000 0.431 563 V N 0.110 120.044 119.914 0.034 0.000 2.295 563 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 563 V C 2.803 178.914 176.094 0.029 0.000 1.049 563 V CA 1.639 63.956 62.300 0.028 0.000 1.024 563 V CB -1.464 30.372 31.823 0.022 0.000 0.648 563 V HN 0.607 nan 8.190 nan 0.000 0.447 564 A N -0.667 122.168 122.820 0.025 0.000 1.902 564 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 564 A C 2.564 180.164 177.584 0.026 0.000 1.181 564 A CA 2.342 54.392 52.037 0.022 0.000 0.623 564 A CB -0.797 18.213 19.000 0.016 0.000 0.818 564 A HN 0.478 nan 8.150 nan 0.000 0.443 565 S N -1.025 114.695 115.700 0.033 0.000 2.355 565 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 565 S C 2.078 176.711 174.600 0.053 0.000 1.031 565 S CA 2.142 60.365 58.200 0.040 0.000 0.993 565 S CB -0.622 62.605 63.200 0.045 0.000 0.859 565 S HN 0.624 nan 8.310 nan 0.000 0.453 566 T N 1.899 116.491 114.554 0.063 0.000 2.759 566 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 566 T C 1.721 176.442 174.700 0.035 0.000 1.042 566 T CA 1.606 63.737 62.100 0.050 0.000 1.140 566 T CB -0.700 68.186 68.868 0.032 0.000 0.864 566 T HN 0.519 nan 8.240 nan 0.000 0.455 567 N N 0.904 119.623 118.700 0.031 0.000 2.166 567 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 567 N C 1.916 177.440 175.510 0.024 0.000 1.019 567 N CA 1.061 54.127 53.050 0.026 0.000 0.856 567 N CB -0.138 38.363 38.487 0.023 0.000 0.993 567 N HN 0.311 nan 8.380 nan 0.000 0.426 568 R N -0.562 119.952 120.500 0.024 0.000 2.075 568 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 568 R C 2.109 178.422 176.300 0.021 0.000 1.126 568 R CA 1.495 57.606 56.100 0.020 0.000 0.963 568 R CB -0.655 29.656 30.300 0.017 0.000 0.858 568 R HN 0.321 nan 8.270 nan 0.000 0.435 569 G N 0.241 109.057 108.800 0.027 0.000 2.418 569 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 569 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 569 G C 1.541 176.454 174.900 0.021 0.000 1.158 569 G CA 0.977 46.092 45.100 0.026 0.000 0.771 569 G HN 0.425 nan 8.290 nan 0.000 0.545 570 C N -0.109 119.205 119.300 0.024 0.000 2.432 570 C HA 0.020 4.480 4.460 -0.000 0.000 0.277 570 C C 2.852 177.856 174.990 0.024 0.000 1.249 570 C CA 1.009 60.043 59.018 0.027 0.000 1.725 570 C CB -0.725 27.035 27.740 0.033 0.000 2.028 570 C HN 0.507 nan 8.230 nan 0.000 0.477 571 R N 1.695 122.207 120.500 0.020 0.000 2.091 571 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 571 R C 2.121 178.429 176.300 0.014 0.000 1.136 571 R CA 2.126 58.235 56.100 0.016 0.000 0.959 571 R CB -0.780 29.529 30.300 0.014 0.000 0.856 571 R HN 0.467 nan 8.270 nan 0.000 0.437 572 A N 0.286 123.115 122.820 0.014 0.000 1.877 572 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 572 A C 2.307 179.898 177.584 0.011 0.000 1.186 572 A CA 1.728 53.772 52.037 0.011 0.000 0.620 572 A CB -0.604 18.402 19.000 0.010 0.000 0.822 572 A HN 0.372 nan 8.150 nan 0.000 0.443 573 I N -0.344 120.234 120.570 0.012 0.000 2.179 573 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 573 I C 2.706 178.833 176.117 0.017 0.000 1.088 573 I CA 1.160 62.467 61.300 0.012 0.000 1.357 573 I CB -0.607 37.402 38.000 0.014 0.000 1.051 573 I HN 0.396 nan 8.210 nan 0.000 0.409 574 G N 0.887 109.698 108.800 0.019 0.000 2.422 574 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 574 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 574 G C 1.627 176.535 174.900 0.013 0.000 1.146 574 G CA 0.463 45.573 45.100 0.017 0.000 0.769 574 G HN 0.304 nan 8.290 nan 0.000 0.547 575 L N 0.746 121.976 121.223 0.012 0.000 2.554 575 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 575 L C 2.356 179.234 176.870 0.013 0.000 1.137 575 L CA 0.359 55.206 54.840 0.011 0.000 0.863 575 L CB 0.230 42.295 42.059 0.010 0.000 0.985 575 L HN 0.293 nan 8.230 nan 0.000 0.451 576 G N -1.470 107.339 108.800 0.015 0.000 3.605 576 G HA2 0.370 4.330 3.960 -0.000 0.000 0.277 576 G HA3 0.370 4.330 3.960 -0.000 0.000 0.277 576 G C 1.148 176.060 174.900 0.021 0.000 1.093 576 G CA 0.402 45.512 45.100 0.018 0.000 0.821 576 G HN 0.366 nan 8.290 nan 0.000 0.532 577 G N -1.217 107.594 108.800 0.018 0.000 2.199 577 G HA2 0.268 4.228 3.960 -0.000 0.000 0.254 577 G HA3 0.268 4.228 3.960 -0.000 0.000 0.254 577 G C 0.968 175.882 174.900 0.022 0.000 0.982 577 G CA 0.585 45.696 45.100 0.020 0.000 0.632 577 G HN 2.199 nan 8.290 nan 0.000 0.529 578 G N -1.178 107.636 108.800 0.023 0.000 2.663 578 G HA2 0.496 4.456 3.960 -0.000 0.000 0.686 578 G HA3 0.496 4.456 3.960 -0.000 0.000 0.686 578 G C 0.034 174.952 174.900 0.029 0.000 1.288 578 G CA 0.784 45.901 45.100 0.028 0.000 0.836 578 G HN 2.193 nan 8.290 nan 0.000 0.584 579 A N -0.119 122.722 122.820 0.035 0.000 2.294 579 A HA 0.951 5.271 4.320 -0.000 0.000 0.330 579 A C 0.445 178.052 177.584 0.040 0.000 1.133 579 A CA 0.473 52.526 52.037 0.028 0.000 0.836 579 A CB 1.501 20.513 19.000 0.020 0.000 1.190 579 A HN 1.902 nan 8.150 nan 0.000 0.492 580 S N 0.079 115.798 115.700 0.032 0.000 2.521 580 S HA 0.740 5.210 4.470 -0.000 0.000 0.295 580 S C -0.373 174.243 174.600 0.027 0.000 1.098 580 S CA -0.353 57.870 58.200 0.038 0.000 0.999 580 S CB 1.610 64.837 63.200 0.044 0.000 1.034 580 S HN 1.324 nan 8.310 nan 0.000 0.483 581 S N 2.657 118.373 115.700 0.026 0.000 2.595 581 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 581 S C -1.450 173.157 174.600 0.012 0.000 1.117 581 S CA -1.089 57.118 58.200 0.012 0.000 0.873 581 S CB 1.575 64.774 63.200 -0.001 0.000 1.108 581 S HN 0.515 nan 8.310 nan 0.000 0.477 582 R N 0.924 121.426 120.500 0.004 0.000 2.604 582 R HA 0.491 4.831 4.340 -0.000 0.000 0.281 582 R C -1.561 174.734 176.300 -0.008 0.000 1.020 582 R CA -0.686 55.414 56.100 0.001 0.000 0.899 582 R CB 1.859 32.160 30.300 0.003 0.000 1.205 582 R HN 0.621 nan 8.270 nan 0.000 0.450 583 V N 5.158 125.066 119.914 -0.009 0.000 2.432 583 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 583 V C 1.567 177.651 176.094 -0.016 0.000 1.046 583 V CA -0.011 62.280 62.300 -0.014 0.000 0.945 583 V CB 0.968 32.783 31.823 -0.013 0.000 0.992 583 V HN 0.630 nan 8.190 nan 0.000 0.471 584 L N 3.986 125.194 121.223 -0.024 0.000 2.298 584 L HA 0.525 4.865 4.340 -0.000 0.000 0.209 584 L C 0.908 177.760 176.870 -0.031 0.000 1.084 584 L CA 0.768 55.590 54.840 -0.030 0.000 0.816 584 L CB -0.016 42.016 42.059 -0.045 0.000 0.967 584 L HN 0.726 nan 8.230 nan 0.000 0.460 585 A N -0.744 122.058 122.820 -0.030 0.000 2.612 585 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 585 A C -1.951 175.623 177.584 -0.017 0.000 1.075 585 A CA -0.383 51.638 52.037 -0.026 0.000 0.680 585 A CB 1.911 20.887 19.000 -0.040 0.000 1.279 585 A HN -0.029 nan 8.150 nan 0.000 0.411 586 D N -0.375 120.021 120.400 -0.008 0.000 2.890 586 D HA 0.593 5.233 4.640 -0.000 0.000 0.233 586 D C -0.529 175.779 176.300 0.013 0.000 1.306 586 D CA 0.857 54.857 54.000 0.000 0.000 0.929 586 D CB 1.725 42.525 40.800 0.001 0.000 1.512 586 D HN 1.452 nan 8.370 nan 0.000 0.568 587 G N 2.444 111.255 108.800 0.018 0.000 2.030 587 G HA2 0.367 4.327 3.960 -0.000 0.000 0.309 587 G HA3 0.367 4.327 3.960 -0.000 0.000 0.309 587 G C -0.960 173.968 174.900 0.046 0.000 1.668 587 G CA -0.921 44.202 45.100 0.038 0.000 0.926 587 G HN 0.372 nan 8.290 nan 0.000 0.652 588 M N 2.445 122.085 119.600 0.066 0.000 2.240 588 M HA 0.713 5.193 4.480 -0.000 0.000 0.333 588 M C 0.783 177.149 176.300 0.111 0.000 1.110 588 M CA -0.263 55.084 55.300 0.078 0.000 1.173 588 M CB 0.824 33.471 32.600 0.079 0.000 1.458 588 M HN 0.874 nan 8.290 nan 0.000 0.458 589 T N 2.053 116.673 114.554 0.109 0.000 2.907 589 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 589 T C -0.963 173.840 174.700 0.172 0.000 1.043 589 T CA -1.036 61.149 62.100 0.142 0.000 1.003 589 T CB 1.674 70.593 68.868 0.085 0.000 1.084 589 T HN 0.792 nan 8.240 nan 0.000 0.483 590 R N 0.287 120.936 120.500 0.249 0.000 2.574 590 R HA 0.658 4.998 4.340 -0.000 0.000 0.288 590 R C -0.369 176.144 176.300 0.356 0.000 1.004 590 R CA -0.363 55.890 56.100 0.256 0.000 0.895 590 R CB 1.722 32.159 30.300 0.229 0.000 1.191 590 R HN 1.083 nan 8.270 nan 0.000 0.444 591 G N 5.378 114.371 108.800 0.322 0.000 4.106 591 G HA2 0.321 4.281 3.960 -0.000 0.000 0.344 591 G HA3 0.321 4.281 3.960 -0.000 0.000 0.344 591 G C -2.530 172.605 174.900 0.392 0.000 1.477 591 G CA -1.258 44.098 45.100 0.426 0.000 1.068 591 G HN 0.459 nan 8.290 nan 0.000 0.488 592 P HA 0.154 nan 4.420 nan 0.000 0.270 592 P C -0.133 177.250 177.300 0.138 0.000 1.223 592 P CA -0.191 63.046 63.100 0.228 0.000 0.785 592 P CB 2.219 34.049 31.700 0.218 0.000 0.923 593 V N 3.181 123.100 119.914 0.009 0.000 2.417 593 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 593 V C -0.152 175.827 176.094 -0.191 0.000 1.024 593 V CA -0.683 61.450 62.300 -0.279 0.000 0.861 593 V CB 1.235 32.849 31.823 -0.347 0.000 0.985 593 V HN 0.436 nan 8.190 nan 0.000 0.436 594 V N 5.141 124.915 119.914 -0.234 0.000 2.919 594 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 594 V C -0.461 175.532 176.094 -0.169 0.000 1.077 594 V CA -0.979 61.242 62.300 -0.132 0.000 0.977 594 V CB 2.045 33.837 31.823 -0.052 0.000 1.039 594 V HN 0.913 nan 8.190 nan 0.000 0.441 595 R N 2.178 122.620 120.500 -0.096 0.000 2.686 595 R HA 0.801 5.141 4.340 -0.000 0.000 0.283 595 R C -1.665 174.606 176.300 -0.049 0.000 0.978 595 R CA -0.681 55.369 56.100 -0.083 0.000 0.897 595 R CB 2.180 32.444 30.300 -0.061 0.000 1.192 595 R HN 0.682 nan 8.270 nan 0.000 0.457 596 L N 2.223 123.415 121.223 -0.053 0.000 2.279 596 L HA 0.483 4.823 4.340 -0.000 0.000 0.262 596 L C -1.714 175.144 176.870 -0.020 0.000 1.019 596 L CA -1.954 52.865 54.840 -0.035 0.000 0.823 596 L CB 1.860 43.879 42.059 -0.065 0.000 1.358 596 L HN 0.363 nan 8.230 nan 0.000 0.432 597 P HA -0.080 nan 4.420 nan 0.000 0.216 597 P C -0.487 176.810 177.300 -0.005 0.000 1.153 597 P CA 1.423 64.522 63.100 -0.001 0.000 0.858 597 P CB 0.264 31.968 31.700 0.006 0.000 0.789 598 R N -3.086 117.409 120.500 -0.010 0.000 2.836 598 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 598 R C 0.866 177.155 176.300 -0.018 0.000 1.010 598 R CA -0.451 55.643 56.100 -0.009 0.000 0.930 598 R CB 0.760 31.059 30.300 -0.002 0.000 1.218 598 R HN -0.242 nan 8.270 nan 0.000 0.473 599 A N 0.516 123.328 122.820 -0.013 0.000 1.972 599 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 599 A C 2.019 179.592 177.584 -0.019 0.000 1.169 599 A CA 1.827 53.854 52.037 -0.017 0.000 0.635 599 A CB -0.961 18.035 19.000 -0.008 0.000 0.810 599 A HN 0.925 nan 8.150 nan 0.000 0.446 600 C N -0.945 118.349 119.300 -0.010 0.000 2.422 600 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 600 C C 1.920 176.903 174.990 -0.011 0.000 1.305 600 C CA 0.874 59.889 59.018 -0.005 0.000 1.757 600 C CB -1.133 26.611 27.740 0.006 0.000 1.962 600 C HN 0.554 nan 8.230 nan 0.000 0.499 601 D N 2.045 122.433 120.400 -0.021 0.000 2.123 601 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 601 D C 2.553 178.784 176.300 -0.115 0.000 0.976 601 D CA 2.127 56.103 54.000 -0.039 0.000 0.831 601 D CB -0.444 40.342 40.800 -0.023 0.000 0.974 601 D HN 0.749 nan 8.370 nan 0.000 0.469 602 S N 1.102 116.740 115.700 -0.104 0.000 2.382 602 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 602 S C 2.212 176.741 174.600 -0.119 0.000 1.027 602 S CA 1.124 59.243 58.200 -0.135 0.000 0.991 602 S CB -0.330 62.812 63.200 -0.097 0.000 0.823 602 S HN 0.230 nan 8.310 nan 0.000 0.469 603 A N 1.815 124.592 122.820 -0.070 0.000 1.902 603 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 603 A C 2.209 179.774 177.584 -0.033 0.000 1.181 603 A CA 1.623 53.635 52.037 -0.042 0.000 0.623 603 A CB -0.854 18.135 19.000 -0.018 0.000 0.818 603 A HN 0.685 nan 8.150 nan 0.000 0.443 604 E N -0.187 119.989 120.200 -0.039 0.000 2.077 604 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 604 E C 1.890 178.465 176.600 -0.042 0.000 0.989 604 E CA 1.465 57.874 56.400 0.015 0.000 0.800 604 E CB -0.094 29.645 29.700 0.065 0.000 0.746 604 E HN 0.371 nan 8.360 nan 0.000 0.452 605 V N 1.412 121.122 119.914 -0.340 0.000 2.358 605 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 605 V C 2.508 178.562 176.094 -0.066 0.000 1.047 605 V CA 1.980 63.969 62.300 -0.518 0.000 1.035 605 V CB -0.540 30.837 31.823 -0.743 0.000 0.658 605 V HN 0.246 nan 8.190 nan 0.000 0.452 606 K N 0.369 120.730 120.400 -0.065 0.000 2.032 606 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 606 K C 2.204 178.824 176.600 0.034 0.000 1.048 606 K CA 1.712 57.989 56.287 -0.016 0.000 0.927 606 K CB -0.337 32.137 32.500 -0.044 0.000 0.712 606 K HN 0.434 nan 8.250 nan 0.000 0.441 607 A N 0.238 123.093 122.820 0.057 0.000 1.933 607 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 607 A C 1.897 179.564 177.584 0.138 0.000 1.175 607 A CA 1.377 53.461 52.037 0.077 0.000 0.628 607 A CB -0.994 18.057 19.000 0.084 0.000 0.814 607 A HN 0.711 nan 8.150 nan 0.000 0.444 608 W N 0.531 121.861 121.300 0.050 0.000 2.358 608 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 608 W C 1.641 178.205 176.519 0.075 0.000 1.208 608 W CA 1.746 59.159 57.345 0.112 0.000 1.274 608 W CB -0.183 29.455 29.460 0.297 0.000 1.138 608 W HN 0.244 nan 8.180 nan 0.000 0.515 609 L N 0.265 121.640 121.223 0.254 0.000 2.275 609 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 609 L C 2.040 178.892 176.870 -0.031 0.000 1.119 609 L CA 1.309 56.211 54.840 0.102 0.000 0.790 609 L CB -0.609 41.549 42.059 0.165 0.000 0.919 609 L HN 0.012 nan 8.230 nan 0.000 0.443 610 E N -0.648 119.520 120.200 -0.053 0.000 2.371 610 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 610 E C 0.841 177.363 176.600 -0.130 0.000 1.012 610 E CA 0.410 56.751 56.400 -0.099 0.000 0.860 610 E CB 0.177 29.833 29.700 -0.075 0.000 0.811 610 E HN 0.465 nan 8.360 nan 0.000 0.502 611 T N -0.979 113.479 114.554 -0.160 0.000 2.898 611 T HA 0.041 4.390 4.350 -0.000 0.000 0.301 611 T C 1.468 176.064 174.700 -0.173 0.000 1.049 611 T CA -0.038 61.956 62.100 -0.176 0.000 1.095 611 T CB 1.662 70.394 68.868 -0.227 0.000 0.976 611 T HN 0.016 nan 8.240 nan 0.000 0.539 612 S N 1.484 117.113 115.700 -0.119 0.000 2.382 612 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 612 S C 1.567 176.126 174.600 -0.068 0.000 1.027 612 S CA 1.030 59.196 58.200 -0.057 0.000 0.991 612 S CB -0.605 62.570 63.200 -0.042 0.000 0.823 612 S HN 0.819 nan 8.310 nan 0.000 0.469 613 E N 1.895 122.004 120.200 -0.151 0.000 2.072 613 E HA 0.128 4.478 4.350 -0.000 0.000 0.190 613 E C 2.352 178.725 176.600 -0.379 0.000 0.982 613 E CA 1.032 57.321 56.400 -0.184 0.000 0.803 613 E CB -1.050 28.567 29.700 -0.139 0.000 0.755 613 E HN 0.617 nan 8.360 nan 0.000 0.453 614 G N 0.278 108.636 108.800 -0.738 0.000 2.418 614 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 614 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 614 G C 1.441 175.860 174.900 -0.803 0.000 1.158 614 G CA 0.611 44.763 45.100 -1.580 0.000 0.771 614 G HN 0.269 nan 8.290 nan 0.000 0.545 615 F N 2.438 122.089 119.950 -0.497 0.000 2.186 615 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 615 F C 2.731 178.446 175.800 -0.142 0.000 1.090 615 F CA 1.158 59.013 58.000 -0.242 0.000 1.307 615 F CB -0.234 38.657 39.000 -0.183 0.000 1.019 615 F HN 0.220 nan 8.300 nan 0.000 0.489 616 A N -0.187 122.528 122.820 -0.174 0.000 1.933 616 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 616 A C 2.301 179.787 177.584 -0.162 0.000 1.175 616 A CA 1.935 53.867 52.037 -0.176 0.000 0.628 616 A CB -1.357 17.610 19.000 -0.056 0.000 0.814 616 A HN 0.271 nan 8.150 nan 0.000 0.444 617 V N 0.559 120.394 119.914 -0.132 0.000 2.307 617 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 617 V C 2.424 178.528 176.094 0.017 0.000 1.045 617 V CA 1.722 64.012 62.300 -0.018 0.000 1.024 617 V CB -0.624 31.207 31.823 0.014 0.000 0.651 617 V HN 0.514 nan 8.190 nan 0.000 0.449 618 I N 0.215 120.775 120.570 -0.017 0.000 2.252 618 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 618 I C 2.415 178.530 176.117 -0.003 0.000 1.102 618 I CA 1.688 63.032 61.300 0.074 0.000 1.385 618 I CB -1.194 36.897 38.000 0.151 0.000 1.064 618 I HN 0.384 nan 8.210 nan 0.000 0.414 619 K N 1.192 121.420 120.400 -0.287 0.000 2.057 619 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 619 K C 2.123 178.702 176.600 -0.035 0.000 1.049 619 K CA 1.709 57.822 56.287 -0.289 0.000 0.931 619 K CB -0.075 32.055 32.500 -0.617 0.000 0.714 619 K HN 0.264 nan 8.250 nan 0.000 0.440 620 E N -0.227 119.952 120.200 -0.035 0.000 2.085 620 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 620 E C 1.783 178.422 176.600 0.065 0.000 0.994 620 E CA 1.159 57.573 56.400 0.024 0.000 0.801 620 E CB -0.139 29.575 29.700 0.023 0.000 0.743 620 E HN 0.456 nan 8.360 nan 0.000 0.453 621 A N 0.484 123.358 122.820 0.090 0.000 1.902 621 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 621 A C 2.004 179.646 177.584 0.097 0.000 1.181 621 A CA 1.241 53.336 52.037 0.096 0.000 0.623 621 A CB -0.890 18.185 19.000 0.125 0.000 0.818 621 A HN 0.488 nan 8.150 nan 0.000 0.443 622 F N 1.100 121.049 119.950 -0.000 0.000 2.102 622 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 622 F C 1.615 177.414 175.800 -0.002 0.000 1.105 622 F CA 2.172 60.167 58.000 -0.007 0.000 1.239 622 F CB -0.071 38.949 39.000 0.034 0.000 0.991 622 F HN 0.233 nan 8.300 nan 0.000 0.474 623 D N -0.507 120.058 120.400 0.275 0.000 2.312 623 D HA -0.114 4.526 4.640 -0.000 0.000 0.211 623 D C 2.403 178.731 176.300 0.046 0.000 0.964 623 D CA 1.243 55.351 54.000 0.179 0.000 0.877 623 D CB -0.445 40.443 40.800 0.146 0.000 0.924 623 D HN 0.368 nan 8.370 nan 0.000 0.515 624 S N -0.473 115.236 115.700 0.016 0.000 2.515 624 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 624 S C 1.931 176.503 174.600 -0.046 0.000 0.987 624 S CA 1.299 59.492 58.200 -0.012 0.000 0.936 624 S CB -0.609 62.590 63.200 -0.002 0.000 0.766 624 S HN 0.331 nan 8.310 nan 0.000 0.528 625 T N -1.620 112.880 114.554 -0.090 0.000 2.942 625 T HA 0.207 4.557 4.350 -0.000 0.000 0.265 625 T C 0.830 175.476 174.700 -0.090 0.000 1.062 625 T CA 0.691 62.719 62.100 -0.119 0.000 1.139 625 T CB -0.250 68.487 68.868 -0.217 0.000 0.883 625 T HN 0.394 nan 8.240 nan 0.000 0.468 626 S N -0.793 114.863 115.700 -0.074 0.000 2.596 626 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 626 S C 0.555 175.113 174.600 -0.070 0.000 1.155 626 S CA -0.897 57.274 58.200 -0.048 0.000 0.827 626 S CB 1.916 65.116 63.200 -0.000 0.000 1.130 626 S HN 0.278 nan 8.310 nan 0.000 0.467 627 R N 0.930 121.332 120.500 -0.164 0.000 2.081 627 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 627 R C 0.892 176.976 176.300 -0.360 0.000 1.131 627 R CA 2.037 57.926 56.100 -0.351 0.000 0.960 627 R CB -0.407 29.514 30.300 -0.632 0.000 0.856 627 R HN 0.733 nan 8.270 nan 0.000 0.436 628 F N 0.561 120.530 119.950 0.031 0.000 2.776 628 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 628 F C 0.960 176.814 175.800 0.090 0.000 1.116 628 F CA -0.197 57.833 58.000 0.051 0.000 1.375 628 F CB 0.213 39.238 39.000 0.042 0.000 1.109 628 F HN -0.002 nan 8.300 nan 0.000 0.585 629 A N 1.826 124.775 122.820 0.215 0.000 2.473 629 A HA 0.304 4.624 4.320 -0.000 0.000 0.282 629 A C 0.380 178.144 177.584 0.299 0.000 1.163 629 A CA 0.059 52.257 52.037 0.268 0.000 0.827 629 A CB -0.204 18.852 19.000 0.094 0.000 1.098 629 A HN 0.175 nan 8.150 nan 0.000 0.515 630 R N 3.024 123.718 120.500 0.322 0.000 2.576 630 R HA 0.183 4.523 4.340 -0.000 0.000 0.283 630 R C -1.313 175.060 176.300 0.123 0.000 1.493 630 R CA -0.777 55.446 56.100 0.204 0.000 1.170 630 R CB 1.015 31.405 30.300 0.150 0.000 1.189 630 R HN 0.694 nan 8.270 nan 0.000 0.542 631 L N 3.142 124.372 121.223 0.011 0.000 2.534 631 L HA 0.051 4.391 4.340 -0.000 0.000 0.271 631 L C 0.448 177.338 176.870 0.034 0.000 1.178 631 L CA 0.892 55.589 54.840 -0.238 0.000 0.907 631 L CB 0.501 42.267 42.059 -0.490 0.000 1.164 631 L HN 0.452 nan 8.230 nan 0.000 0.482 632 Q N 3.266 123.093 119.800 0.044 0.000 2.222 632 Q HA 0.236 4.576 4.340 -0.000 0.000 0.211 632 Q C -0.309 175.790 176.000 0.164 0.000 1.013 632 Q CA -0.771 55.097 55.803 0.108 0.000 0.993 632 Q CB 0.560 29.321 28.738 0.037 0.000 1.151 632 Q HN 0.481 nan 8.270 nan 0.000 0.544 633 K N 1.039 121.428 120.400 -0.018 0.000 2.484 633 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 633 K C -0.764 175.783 176.600 -0.088 0.000 1.013 633 K CA -0.013 56.134 56.287 -0.233 0.000 1.029 633 K CB 0.152 32.495 32.500 -0.262 0.000 0.902 633 K HN 0.373 nan 8.250 nan 0.000 0.481 634 L N 3.724 124.892 121.223 -0.092 0.000 2.426 634 L HA 0.108 4.448 4.340 -0.000 0.000 0.271 634 L C 0.139 176.997 176.870 -0.022 0.000 1.169 634 L CA -0.186 54.619 54.840 -0.058 0.000 0.836 634 L CB 0.443 42.457 42.059 -0.074 0.000 1.112 634 L HN 0.659 nan 8.230 nan 0.000 0.465 635 H N 1.377 120.413 119.070 -0.057 0.000 2.511 635 H HA 0.430 4.986 4.556 -0.000 0.000 0.328 635 H C -0.668 174.731 175.328 0.117 0.000 1.044 635 H CA -0.518 55.544 56.048 0.023 0.000 1.212 635 H CB 1.162 30.944 29.762 0.033 0.000 1.428 635 H HN 0.646 nan 8.280 nan 0.000 0.483 636 T N 1.554 115.988 114.554 -0.200 0.000 2.887 636 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 636 T C -0.596 174.021 174.700 -0.138 0.000 1.021 636 T CA -1.062 60.985 62.100 -0.088 0.000 1.000 636 T CB 1.685 70.496 68.868 -0.095 0.000 1.034 636 T HN 0.450 nan 8.240 nan 0.000 0.467 637 S N 1.735 117.363 115.700 -0.120 0.000 2.614 637 S HA 0.621 5.091 4.470 -0.000 0.000 0.288 637 S C -0.804 173.774 174.600 -0.037 0.000 1.137 637 S CA -0.841 57.297 58.200 -0.104 0.000 0.992 637 S CB 0.474 63.580 63.200 -0.158 0.000 1.026 637 S HN 0.727 nan 8.310 nan 0.000 0.486 638 I N 3.493 124.055 120.570 -0.013 0.000 2.440 638 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 638 I C 0.246 176.396 176.117 0.054 0.000 0.995 638 I CA -0.373 60.938 61.300 0.018 0.000 1.306 638 I CB 1.623 39.616 38.000 -0.013 0.000 1.407 638 I HN 0.763 nan 8.210 nan 0.000 0.501 639 A N 5.119 128.000 122.820 0.102 0.000 2.815 639 A HA 0.650 4.970 4.320 -0.000 0.000 0.318 639 A C 0.398 178.020 177.584 0.063 0.000 1.186 639 A CA 0.101 52.196 52.037 0.097 0.000 0.754 639 A CB 0.246 19.354 19.000 0.180 0.000 1.151 639 A HN 1.061 nan 8.150 nan 0.000 0.452 640 G N 2.928 111.746 108.800 0.030 0.000 2.596 640 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.304 640 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.304 640 G C 1.167 176.066 174.900 -0.002 0.000 1.189 640 G CA 0.992 46.100 45.100 0.013 0.000 0.986 640 G HN 1.579 nan 8.290 nan 0.000 0.548 641 R N 1.322 121.817 120.500 -0.009 0.000 2.313 641 R HA 0.161 4.501 4.340 -0.000 0.000 0.199 641 R C 0.216 176.482 176.300 -0.056 0.000 0.958 641 R CA 0.627 56.710 56.100 -0.029 0.000 1.047 641 R CB -0.255 30.032 30.300 -0.022 0.000 0.955 641 R HN 0.377 nan 8.270 nan 0.000 0.481 642 N N 1.434 120.103 118.700 -0.052 0.000 2.529 642 N HA 0.202 4.942 4.740 -0.000 0.000 0.278 642 N C -1.287 174.126 175.510 -0.162 0.000 1.146 642 N CA -0.419 52.548 53.050 -0.138 0.000 0.980 642 N CB 1.519 39.944 38.487 -0.104 0.000 1.124 642 N HN 0.093 nan 8.380 nan 0.000 0.458 643 L N 2.742 123.791 121.223 -0.290 0.000 2.381 643 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 643 L C -1.740 174.892 176.870 -0.396 0.000 0.988 643 L CA -0.665 54.036 54.840 -0.232 0.000 0.824 643 L CB 0.746 42.712 42.059 -0.155 0.000 1.263 643 L HN 0.421 nan 8.230 nan 0.000 0.410 644 Y N 5.804 125.965 120.300 -0.232 0.000 2.335 644 Y HA 0.608 5.158 4.550 -0.000 0.000 0.339 644 Y C -0.170 175.591 175.900 -0.232 0.000 0.987 644 Y CA -0.443 57.459 58.100 -0.329 0.000 1.140 644 Y CB 1.208 39.179 38.460 -0.815 0.000 1.173 644 Y HN 0.392 nan 8.280 nan 0.000 0.486 645 I N 4.146 124.786 120.570 0.116 0.000 2.382 645 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 645 I C -0.194 176.068 176.117 0.242 0.000 1.002 645 I CA -0.802 60.557 61.300 0.098 0.000 1.135 645 I CB 1.560 39.541 38.000 -0.032 0.000 1.288 645 I HN 0.449 nan 8.210 nan 0.000 0.448 646 R N 6.159 126.820 120.500 0.268 0.000 2.205 646 R HA 0.426 4.766 4.340 -0.000 0.000 0.342 646 R C -1.269 175.056 176.300 0.041 0.000 1.058 646 R CA -0.490 55.765 56.100 0.258 0.000 0.904 646 R CB 0.420 30.854 30.300 0.224 0.000 1.089 646 R HN 0.362 nan 8.270 nan 0.000 0.471 647 F N 2.477 122.521 119.950 0.157 0.000 2.410 647 F HA 0.231 4.758 4.527 -0.000 0.000 0.348 647 F C 0.623 176.444 175.800 0.035 0.000 1.106 647 F CA 0.128 58.166 58.000 0.065 0.000 1.163 647 F CB 1.352 40.434 39.000 0.137 0.000 1.129 647 F HN 0.377 nan 8.300 nan 0.000 0.516 648 Q N 2.356 122.213 119.800 0.094 0.000 2.331 648 Q HA 0.627 4.967 4.340 -0.000 0.000 0.272 648 Q C -1.363 174.650 176.000 0.021 0.000 1.062 648 Q CA -0.566 55.281 55.803 0.072 0.000 0.806 648 Q CB 2.138 30.899 28.738 0.039 0.000 1.312 648 Q HN 0.702 nan 8.270 nan 0.000 0.431 649 S N 2.412 118.173 115.700 0.101 0.000 2.537 649 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 649 S C -1.308 173.377 174.600 0.141 0.000 1.148 649 S CA -0.727 57.552 58.200 0.132 0.000 0.868 649 S CB 1.279 64.641 63.200 0.270 0.000 1.115 649 S HN 0.716 nan 8.310 nan 0.000 0.461 650 R N 1.116 121.691 120.500 0.125 0.000 2.774 650 R HA 0.375 4.714 4.340 -0.000 0.000 0.269 650 R C 0.341 176.715 176.300 0.123 0.000 1.068 650 R CA 0.500 56.658 56.100 0.098 0.000 1.180 650 R CB 0.447 30.799 30.300 0.088 0.000 1.077 650 R HN 0.744 nan 8.270 nan 0.000 0.513 651 S N -0.620 115.101 115.700 0.035 0.000 2.941 651 S HA 0.257 4.727 4.470 -0.000 0.000 0.248 651 S C 0.733 175.158 174.600 -0.293 0.000 0.962 651 S CA -0.258 57.937 58.200 -0.009 0.000 1.092 651 S CB 0.737 63.944 63.200 0.011 0.000 1.113 651 S HN 1.077 nan 8.310 nan 0.000 0.512 652 G N 3.052 111.561 108.800 -0.484 0.000 2.622 652 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.307 652 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.307 652 G C 0.136 174.777 174.900 -0.432 0.000 1.226 652 G CA 0.832 45.404 45.100 -0.880 0.000 0.997 652 G HN 0.486 nan 8.290 nan 0.000 0.551 653 D N 1.981 122.135 120.400 -0.411 0.000 2.349 653 D HA 0.433 5.073 4.640 -0.000 0.000 0.214 653 D C 1.299 177.497 176.300 -0.171 0.000 1.063 653 D CA 0.776 54.644 54.000 -0.219 0.000 0.847 653 D CB 0.302 41.002 40.800 -0.166 0.000 0.933 653 D HN 0.729 nan 8.370 nan 0.000 0.513 654 A N 1.032 123.739 122.820 -0.189 0.000 2.322 654 A HA 0.215 4.535 4.320 -0.000 0.000 0.269 654 A C 1.335 178.867 177.584 -0.087 0.000 1.094 654 A CA -0.397 51.570 52.037 -0.117 0.000 0.807 654 A CB 1.057 20.002 19.000 -0.092 0.000 1.047 654 A HN -0.010 nan 8.150 nan 0.000 0.487 655 M N 1.177 120.738 119.600 -0.066 0.000 2.159 655 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 655 M C 1.340 177.633 176.300 -0.013 0.000 1.063 655 M CA 2.710 57.983 55.300 -0.045 0.000 1.110 655 M CB -0.741 31.831 32.600 -0.047 0.000 1.374 655 M HN 1.653 nan 8.290 nan 0.000 0.411 656 G N -1.052 107.744 108.800 -0.006 0.000 2.184 656 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 656 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 656 G C 0.894 175.819 174.900 0.041 0.000 0.995 656 G CA 0.502 45.615 45.100 0.022 0.000 0.651 656 G HN 0.378 nan 8.290 nan 0.000 0.511 657 M N 0.558 120.179 119.600 0.034 0.000 2.080 657 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 657 M C 2.352 178.671 176.300 0.031 0.000 1.068 657 M CA 1.838 57.163 55.300 0.042 0.000 1.109 657 M CB -0.860 31.762 32.600 0.038 0.000 1.342 657 M HN 0.340 nan 8.290 nan 0.000 0.405 658 N N -0.031 118.679 118.700 0.017 0.000 2.142 658 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 658 N C 1.719 177.223 175.510 -0.010 0.000 1.023 658 N CA 1.112 54.164 53.050 0.004 0.000 0.852 658 N CB -0.333 38.156 38.487 0.003 0.000 0.998 658 N HN 0.400 nan 8.380 nan 0.000 0.424 659 M N 0.486 120.088 119.600 0.003 0.000 2.099 659 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 659 M C 1.556 177.826 176.300 -0.051 0.000 1.067 659 M CA 1.246 56.540 55.300 -0.010 0.000 1.124 659 M CB 0.056 32.682 32.600 0.043 0.000 1.353 659 M HN -0.029 nan 8.290 nan 0.000 0.410 660 I N -0.116 120.472 120.570 0.031 0.000 2.286 660 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 660 I C 2.356 178.471 176.117 -0.004 0.000 1.115 660 I CA 1.244 62.606 61.300 0.103 0.000 1.392 660 I CB -1.548 36.578 38.000 0.210 0.000 1.065 660 I HN 0.289 nan 8.210 nan 0.000 0.418 661 S N 0.504 116.196 115.700 -0.013 0.000 2.382 661 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 661 S C 2.024 176.555 174.600 -0.114 0.000 1.027 661 S CA 1.191 59.368 58.200 -0.039 0.000 0.991 661 S CB -0.157 63.038 63.200 -0.009 0.000 0.823 661 S HN 0.403 nan 8.310 nan 0.000 0.469 662 K N 0.961 121.277 120.400 -0.140 0.000 2.057 662 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 662 K C 2.263 178.683 176.600 -0.300 0.000 1.050 662 K CA 1.263 57.446 56.287 -0.173 0.000 0.935 662 K CB -0.535 31.881 32.500 -0.140 0.000 0.715 662 K HN 0.381 nan 8.250 nan 0.000 0.439 663 G N -0.073 108.412 108.800 -0.525 0.000 2.422 663 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 663 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 663 G C 1.394 175.860 174.900 -0.723 0.000 1.146 663 G CA 1.295 45.767 45.100 -1.047 0.000 0.769 663 G HN 0.319 nan 8.290 nan 0.000 0.547 664 T N 0.880 115.163 114.554 -0.452 0.000 2.708 664 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 664 T C 2.161 176.663 174.700 -0.330 0.000 1.037 664 T CA 1.485 63.295 62.100 -0.484 0.000 1.146 664 T CB -0.194 68.478 68.868 -0.328 0.000 0.865 664 T HN 0.443 nan 8.240 nan 0.000 0.435 665 E N 0.582 120.660 120.200 -0.204 0.000 2.085 665 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 665 E C 2.276 178.821 176.600 -0.090 0.000 0.994 665 E CA 1.111 57.441 56.400 -0.118 0.000 0.801 665 E CB -0.091 29.555 29.700 -0.091 0.000 0.743 665 E HN 0.229 nan 8.360 nan 0.000 0.453 666 K N 0.875 121.206 120.400 -0.116 0.000 2.103 666 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 666 K C 1.823 178.425 176.600 0.003 0.000 1.052 666 K CA 1.196 57.448 56.287 -0.059 0.000 0.945 666 K CB -0.199 32.248 32.500 -0.088 0.000 0.722 666 K HN 0.088 nan 8.250 nan 0.000 0.443 667 A N 0.492 123.305 122.820 -0.012 0.000 1.930 667 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 667 A C 2.101 179.786 177.584 0.168 0.000 1.175 667 A CA 1.361 53.469 52.037 0.119 0.000 0.627 667 A CB -0.591 18.502 19.000 0.155 0.000 0.815 667 A HN 0.309 nan 8.150 nan 0.000 0.443 668 L N -0.986 120.286 121.223 0.081 0.000 2.156 668 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 668 L C 2.846 179.802 176.870 0.145 0.000 1.095 668 L CA 1.243 56.167 54.840 0.140 0.000 0.770 668 L CB -0.350 41.756 42.059 0.077 0.000 0.914 668 L HN 0.471 nan 8.230 nan 0.000 0.439 669 S N 0.131 115.889 115.700 0.096 0.000 2.368 669 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 669 S C 2.050 176.755 174.600 0.176 0.000 1.029 669 S CA 1.571 59.835 58.200 0.106 0.000 0.988 669 S CB 0.006 63.236 63.200 0.051 0.000 0.838 669 S HN 0.206 nan 8.310 nan 0.000 0.462 670 K N 0.961 121.470 120.400 0.181 0.000 2.097 670 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 670 K C 1.892 178.682 176.600 0.317 0.000 1.050 670 K CA 1.024 57.455 56.287 0.240 0.000 0.938 670 K CB -0.767 31.872 32.500 0.232 0.000 0.718 670 K HN 0.356 nan 8.250 nan 0.000 0.442 671 L N 0.721 122.116 121.223 0.287 0.000 2.083 671 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 671 L C 2.262 179.299 176.870 0.279 0.000 1.083 671 L CA 1.910 56.918 54.840 0.280 0.000 0.752 671 L CB -0.728 41.506 42.059 0.293 0.000 0.899 671 L HN 0.478 nan 8.230 nan 0.000 0.433 672 H N -0.441 118.723 119.070 0.156 0.000 2.457 672 H HA -0.118 4.438 4.556 -0.000 0.000 0.294 672 H C 1.723 177.083 175.328 0.054 0.000 1.064 672 H CA 1.550 57.661 56.048 0.106 0.000 1.330 672 H CB 0.415 30.218 29.762 0.069 0.000 1.395 672 H HN 0.548 nan 8.280 nan 0.000 0.541 673 E N -0.467 119.760 120.200 0.045 0.000 2.204 673 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 673 E C 1.363 177.767 176.600 -0.326 0.000 0.989 673 E CA 0.828 57.154 56.400 -0.123 0.000 0.824 673 E CB 0.089 29.753 29.700 -0.060 0.000 0.756 673 E HN 0.567 nan 8.360 nan 0.000 0.477 674 Y N -1.204 118.891 120.300 -0.341 0.000 2.476 674 Y HA 0.092 4.642 4.550 -0.000 0.000 0.283 674 Y C 0.441 175.744 175.900 -0.995 0.000 1.109 674 Y CA 0.377 58.059 58.100 -0.698 0.000 1.246 674 Y CB 0.579 38.434 38.460 -1.008 0.000 1.068 674 Y HN -0.116 nan 8.280 nan 0.000 0.552 675 F N 1.157 120.988 119.950 -0.197 0.000 2.564 675 F HA 0.356 4.883 4.527 -0.000 0.000 0.361 675 F C -1.934 173.705 175.800 -0.270 0.000 1.161 675 F CA -2.453 55.425 58.000 -0.203 0.000 1.198 675 F CB 1.120 40.022 39.000 -0.163 0.000 1.424 675 F HN -0.163 nan 8.300 nan 0.000 0.517 676 P HA -0.143 nan 4.420 nan 0.000 0.225 676 P C 0.699 177.902 177.300 -0.162 0.000 1.148 676 P CA 1.342 64.165 63.100 -0.462 0.000 0.779 676 P CB 0.346 31.867 31.700 -0.298 0.000 0.780 677 E N -0.956 119.231 120.200 -0.021 0.000 2.427 677 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 677 E C 1.128 177.779 176.600 0.084 0.000 1.028 677 E CA -0.165 56.261 56.400 0.043 0.000 0.864 677 E CB -0.175 29.547 29.700 0.037 0.000 0.813 677 E HN 0.282 nan 8.360 nan 0.000 0.514 678 M N 2.118 121.793 119.600 0.124 0.000 2.219 678 M HA -0.016 4.464 4.480 -0.000 0.000 0.353 678 M C -0.298 176.107 176.300 0.175 0.000 1.304 678 M CA 0.378 55.758 55.300 0.132 0.000 1.115 678 M CB 0.646 33.333 32.600 0.145 0.000 1.664 678 M HN -0.114 nan 8.290 nan 0.000 0.459 679 Q N 5.500 125.345 119.800 0.074 0.000 2.307 679 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 679 Q C -1.417 174.588 176.000 0.008 0.000 0.961 679 Q CA -0.577 55.248 55.803 0.036 0.000 0.882 679 Q CB 1.083 29.829 28.738 0.014 0.000 1.264 679 Q HN 0.805 nan 8.270 nan 0.000 0.446 680 I N 5.619 126.184 120.570 -0.008 0.000 2.294 680 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 680 I C 0.886 176.993 176.117 -0.017 0.000 1.098 680 I CA -0.205 61.088 61.300 -0.011 0.000 1.277 680 I CB 0.597 38.589 38.000 -0.014 0.000 1.434 680 I HN 0.696 nan 8.210 nan 0.000 0.498 681 L N 6.606 127.815 121.223 -0.023 0.000 2.044 681 L HA 0.241 4.581 4.340 -0.000 0.000 0.205 681 L C 0.893 177.763 176.870 0.001 0.000 1.075 681 L CA 1.269 56.099 54.840 -0.017 0.000 0.747 681 L CB -0.003 42.038 42.059 -0.031 0.000 0.903 681 L HN 0.707 nan 8.230 nan 0.000 0.435 682 A N -2.528 120.298 122.820 0.010 0.000 2.540 682 A HA 0.417 4.737 4.320 -0.000 0.000 0.297 682 A C 0.253 177.866 177.584 0.050 0.000 1.056 682 A CA 0.018 52.074 52.037 0.032 0.000 0.700 682 A CB 0.734 19.764 19.000 0.050 0.000 1.280 682 A HN -0.151 nan 8.150 nan 0.000 0.398 683 V N 1.384 121.326 119.914 0.047 0.000 2.759 683 V HA 0.030 4.149 4.120 -0.000 0.000 0.256 683 V C 0.977 177.131 176.094 0.100 0.000 1.080 683 V CA 2.575 64.911 62.300 0.059 0.000 1.101 683 V CB 0.143 31.983 31.823 0.028 0.000 0.698 683 V HN 1.098 nan 8.190 nan 0.000 0.477 684 S N -0.542 115.220 115.700 0.103 0.000 2.640 684 S HA 0.617 5.087 4.470 -0.000 0.000 0.320 684 S C 0.454 175.147 174.600 0.155 0.000 1.097 684 S CA -0.018 58.266 58.200 0.139 0.000 1.092 684 S CB 1.274 64.543 63.200 0.115 0.000 0.988 684 S HN 0.439 nan 8.310 nan 0.000 0.470 685 G N 3.106 112.040 108.800 0.222 0.000 3.707 685 G HA2 0.212 4.172 3.960 -0.000 0.000 0.286 685 G HA3 0.212 4.172 3.960 -0.000 0.000 0.286 685 G C 0.361 175.451 174.900 0.317 0.000 1.112 685 G CA -0.621 44.648 45.100 0.282 0.000 0.861 685 G HN 0.814 nan 8.290 nan 0.000 0.534 686 N N -1.388 117.451 118.700 0.232 0.000 2.753 686 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 686 N C 0.334 175.979 175.510 0.225 0.000 1.097 686 N CA 0.816 53.976 53.050 0.185 0.000 0.786 686 N CB -1.540 37.026 38.487 0.132 0.000 1.137 686 N HN 0.540 nan 8.380 nan 0.000 0.566 687 Y N -0.341 120.042 120.300 0.137 0.000 2.457 687 Y HA 0.223 4.773 4.550 -0.000 0.000 0.263 687 Y C 1.721 177.691 175.900 0.117 0.000 1.164 687 Y CA -0.105 58.066 58.100 0.119 0.000 1.274 687 Y CB 0.034 38.620 38.460 0.211 0.000 1.097 687 Y HN 0.352 nan 8.280 nan 0.000 0.523 688 C N -0.781 118.593 119.300 0.122 0.000 2.442 688 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 688 C C 1.170 176.145 174.990 -0.024 0.000 1.237 688 C CA 1.077 60.137 59.018 0.069 0.000 1.722 688 C CB -1.196 26.608 27.740 0.108 0.000 2.056 688 C HN 0.321 nan 8.230 nan 0.000 0.469 689 T N 0.884 115.427 114.554 -0.019 0.000 2.794 689 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 689 T C -1.008 173.717 174.700 0.041 0.000 0.987 689 T CA 0.088 62.205 62.100 0.027 0.000 0.993 689 T CB 1.358 70.235 68.868 0.015 0.000 0.939 689 T HN 0.294 nan 8.240 nan 0.000 0.449 690 D N 2.139 122.575 120.400 0.059 0.000 2.329 690 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 690 D C 0.125 176.455 176.300 0.050 0.000 1.088 690 D CA -0.415 53.620 54.000 0.057 0.000 0.835 690 D CB 0.388 41.227 40.800 0.066 0.000 1.078 690 D HN 0.515 nan 8.370 nan 0.000 0.495 691 K N 0.822 121.249 120.400 0.045 0.000 3.341 691 K HA -0.224 4.096 4.320 -0.000 0.000 0.305 691 K C -0.578 176.039 176.600 0.028 0.000 1.270 691 K CA 0.755 57.065 56.287 0.038 0.000 0.897 691 K CB -0.970 31.555 32.500 0.041 0.000 1.264 691 K HN 0.322 nan 8.250 nan 0.000 0.468 692 K N 0.175 120.590 120.400 0.026 0.000 2.426 692 K HA 0.376 4.695 4.320 -0.000 0.000 0.251 692 K C -2.718 173.888 176.600 0.010 0.000 0.941 692 K CA -2.074 54.223 56.287 0.017 0.000 0.808 692 K CB 1.376 33.890 32.500 0.023 0.000 1.265 692 K HN -0.230 nan 8.250 nan 0.000 0.432 693 P HA 0.221 nan 4.420 nan 0.000 0.267 693 P C -1.356 175.942 177.300 -0.005 0.000 1.205 693 P CA -0.322 62.769 63.100 -0.014 0.000 0.765 693 P CB 0.941 32.619 31.700 -0.037 0.000 0.828 694 A N 2.446 125.269 122.820 0.005 0.000 2.488 694 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 694 A C 0.908 178.516 177.584 0.040 0.000 1.045 694 A CA -0.137 51.907 52.037 0.011 0.000 0.703 694 A CB 1.205 20.205 19.000 0.001 0.000 1.271 694 A HN 0.396 nan 8.150 nan 0.000 0.400 695 A N 1.952 124.799 122.820 0.045 0.000 2.024 695 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 695 A C 1.762 179.410 177.584 0.106 0.000 1.164 695 A CA 1.821 53.923 52.037 0.110 0.000 0.643 695 A CB -0.571 18.483 19.000 0.091 0.000 0.806 695 A HN 1.234 nan 8.150 nan 0.000 0.451 696 I N -0.189 120.382 120.570 0.003 0.000 2.286 696 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 696 I C 1.823 177.890 176.117 -0.083 0.000 1.115 696 I CA 1.584 62.824 61.300 -0.101 0.000 1.392 696 I CB -0.165 37.677 38.000 -0.263 0.000 1.065 696 I HN 0.286 nan 8.210 nan 0.000 0.418 697 N N 0.411 119.103 118.700 -0.012 0.000 2.188 697 N HA -0.246 4.494 4.740 -0.000 0.000 0.184 697 N C 1.465 177.030 175.510 0.092 0.000 1.018 697 N CA 1.406 54.468 53.050 0.021 0.000 0.858 697 N CB -0.600 37.918 38.487 0.051 0.000 0.989 697 N HN 0.626 nan 8.380 nan 0.000 0.426 698 W N 1.366 122.637 121.300 -0.048 0.000 2.381 698 W HA -0.028 4.632 4.660 0.000 0.000 0.301 698 W C 1.380 177.877 176.519 -0.037 0.000 1.205 698 W CA 0.760 58.090 57.345 -0.026 0.000 1.285 698 W CB -0.052 29.408 29.460 0.000 0.000 1.133 698 W HN -0.015 nan 8.180 nan 0.000 0.521 699 I N 0.198 120.731 120.570 -0.062 0.000 2.494 699 I HA -0.155 4.015 4.170 -0.000 0.000 0.250 699 I C 2.334 178.337 176.117 -0.189 0.000 1.112 699 I CA 0.959 62.154 61.300 -0.174 0.000 1.438 699 I CB -0.474 37.497 38.000 -0.048 0.000 1.111 699 I HN -0.227 nan 8.210 nan 0.000 0.431 700 E N 0.912 121.010 120.200 -0.170 0.000 2.340 700 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 700 E C 0.864 177.375 176.600 -0.148 0.000 0.996 700 E CA 0.632 56.920 56.400 -0.188 0.000 0.869 700 E CB 0.341 29.875 29.700 -0.276 0.000 0.835 700 E HN 0.408 nan 8.360 nan 0.000 0.493 701 G N 1.562 110.287 108.800 -0.125 0.000 2.712 701 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 701 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 701 G C -0.534 174.333 174.900 -0.056 0.000 1.321 701 G CA -0.101 44.946 45.100 -0.087 0.000 0.813 701 G HN 0.187 nan 8.290 nan 0.000 0.599 702 R N 0.815 121.302 120.500 -0.022 0.000 2.535 702 R HA 0.595 4.935 4.340 -0.000 0.000 0.274 702 R C 1.031 177.341 176.300 0.016 0.000 1.090 702 R CA 0.784 56.884 56.100 -0.001 0.000 0.930 702 R CB 1.140 31.446 30.300 0.010 0.000 1.223 702 R HN 2.773 nan 8.270 nan 0.000 0.441 703 G N 3.513 112.325 108.800 0.021 0.000 2.561 703 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.289 703 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.289 703 G C -1.091 173.815 174.900 0.009 0.000 1.169 703 G CA 0.037 45.149 45.100 0.021 0.000 0.980 703 G HN 0.485 nan 8.290 nan 0.000 0.550 704 K N 1.334 121.740 120.400 0.010 0.000 2.211 704 K HA 0.585 4.905 4.320 -0.000 0.000 0.275 704 K C -0.535 176.061 176.600 -0.006 0.000 1.024 704 K CA -0.262 56.025 56.287 -0.001 0.000 0.887 704 K CB 1.622 34.121 32.500 -0.002 0.000 1.084 704 K HN 0.393 nan 8.250 nan 0.000 0.463 705 S N 1.856 117.543 115.700 -0.022 0.000 2.438 705 S HA 0.438 4.908 4.470 -0.000 0.000 0.293 705 S C -0.105 174.474 174.600 -0.034 0.000 1.141 705 S CA -0.762 57.414 58.200 -0.039 0.000 1.080 705 S CB 0.909 64.070 63.200 -0.064 0.000 0.978 705 S HN 0.280 nan 8.310 nan 0.000 0.479 706 V N 3.405 123.301 119.914 -0.030 0.000 2.876 706 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 706 V C -0.450 175.629 176.094 -0.024 0.000 1.085 706 V CA -0.776 61.510 62.300 -0.024 0.000 0.945 706 V CB 2.059 33.871 31.823 -0.017 0.000 1.017 706 V HN 0.579 nan 8.190 nan 0.000 0.428 707 V N 3.491 123.393 119.914 -0.019 0.000 2.823 707 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 707 V C -0.716 175.373 176.094 -0.008 0.000 1.072 707 V CA -0.243 62.050 62.300 -0.012 0.000 0.937 707 V CB 1.808 33.626 31.823 -0.009 0.000 1.013 707 V HN 1.339 nan 8.190 nan 0.000 0.430 708 C N 4.533 123.826 119.300 -0.012 0.000 2.888 708 C HA 0.997 5.457 4.460 -0.000 0.000 0.308 708 C C -1.047 173.917 174.990 -0.044 0.000 1.213 708 C CA -0.374 58.633 59.018 -0.018 0.000 1.461 708 C CB 1.177 28.904 27.740 -0.023 0.000 1.934 708 C HN 1.140 nan 8.230 nan 0.000 0.474 709 E N 2.316 122.488 120.200 -0.047 0.000 2.413 709 E HA 0.828 5.178 4.350 -0.000 0.000 0.277 709 E C -1.131 175.411 176.600 -0.097 0.000 0.958 709 E CA -0.727 55.598 56.400 -0.125 0.000 0.779 709 E CB 2.066 31.743 29.700 -0.038 0.000 1.278 709 E HN 1.796 nan 8.360 nan 0.000 0.456 710 A N 1.055 123.767 122.820 -0.181 0.000 2.612 710 A HA 0.585 4.905 4.320 -0.000 0.000 0.293 710 A C -1.562 175.979 177.584 -0.073 0.000 1.075 710 A CA -0.725 51.266 52.037 -0.076 0.000 0.680 710 A CB 1.981 20.950 19.000 -0.052 0.000 1.279 710 A HN 0.345 nan 8.150 nan 0.000 0.411 711 V N 2.736 122.669 119.914 0.031 0.000 2.384 711 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 711 V C -0.673 175.444 176.094 0.038 0.000 1.020 711 V CA -0.472 61.872 62.300 0.072 0.000 0.850 711 V CB 1.291 33.191 31.823 0.128 0.000 0.987 711 V HN 0.636 nan 8.190 nan 0.000 0.436 712 I N 6.805 127.392 120.570 0.028 0.000 2.304 712 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 712 I C -2.378 173.756 176.117 0.028 0.000 1.018 712 I CA -2.859 58.453 61.300 0.021 0.000 1.260 712 I CB 1.195 39.200 38.000 0.010 0.000 1.390 712 I HN 0.336 nan 8.210 nan 0.000 0.475 713 P HA 0.088 nan 4.420 nan 0.000 0.269 713 P C 0.747 178.059 177.300 0.020 0.000 1.209 713 P CA -0.001 63.113 63.100 0.023 0.000 0.776 713 P CB 0.872 32.584 31.700 0.019 0.000 0.876 714 A N 4.027 126.859 122.820 0.020 0.000 1.927 714 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 714 A C 2.094 179.686 177.584 0.013 0.000 1.185 714 A CA 2.019 54.066 52.037 0.017 0.000 0.639 714 A CB -1.203 17.807 19.000 0.016 0.000 0.820 714 A HN 0.599 nan 8.150 nan 0.000 0.451 715 K N -0.470 119.937 120.400 0.012 0.000 2.063 715 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 715 K C 1.770 178.375 176.600 0.010 0.000 1.048 715 K CA 1.702 57.995 56.287 0.010 0.000 0.928 715 K CB -0.239 32.266 32.500 0.009 0.000 0.713 715 K HN 0.293 nan 8.250 nan 0.000 0.442 716 V N 0.600 120.521 119.914 0.011 0.000 2.453 716 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 716 V C 2.281 178.381 176.094 0.010 0.000 1.048 716 V CA 1.240 63.546 62.300 0.010 0.000 1.049 716 V CB -0.038 31.792 31.823 0.011 0.000 0.672 716 V HN 0.131 nan 8.190 nan 0.000 0.457 717 V N 0.230 120.150 119.914 0.011 0.000 2.332 717 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 717 V C 2.594 178.692 176.094 0.008 0.000 1.055 717 V CA 2.105 64.410 62.300 0.010 0.000 1.038 717 V CB -0.815 31.015 31.823 0.012 0.000 0.651 717 V HN 0.491 nan 8.190 nan 0.000 0.450 718 R N -0.211 120.294 120.500 0.008 0.000 2.062 718 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 718 R C 2.349 178.652 176.300 0.005 0.000 1.128 718 R CA 1.521 57.625 56.100 0.006 0.000 0.960 718 R CB -0.247 30.056 30.300 0.006 0.000 0.855 718 R HN 0.598 nan 8.270 nan 0.000 0.432 719 E N 0.094 120.298 120.200 0.006 0.000 2.051 719 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 719 E C 2.048 178.651 176.600 0.005 0.000 0.979 719 E CA 1.079 57.482 56.400 0.005 0.000 0.803 719 E CB 0.200 29.903 29.700 0.005 0.000 0.761 719 E HN 0.065 nan 8.360 nan 0.000 0.451 720 V N 1.028 120.945 119.914 0.006 0.000 2.426 720 V HA -0.111 4.009 4.120 -0.000 0.000 0.242 720 V C 2.030 178.128 176.094 0.006 0.000 1.036 720 V CA 1.137 63.441 62.300 0.007 0.000 1.044 720 V CB -0.138 31.690 31.823 0.008 0.000 0.688 720 V HN 0.205 nan 8.190 nan 0.000 0.462 721 L N -0.380 120.846 121.223 0.006 0.000 2.567 721 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 721 L C 0.697 177.569 176.870 0.002 0.000 1.119 721 L CA 0.029 54.872 54.840 0.004 0.000 0.871 721 L CB -0.072 41.990 42.059 0.005 0.000 1.036 721 L HN 0.233 nan 8.230 nan 0.000 0.459 722 K N 0.700 121.102 120.400 0.002 0.000 3.071 722 K HA -0.189 4.131 4.320 -0.000 0.000 0.265 722 K C 0.159 176.760 176.600 0.000 0.000 1.060 722 K CA 1.011 57.299 56.287 0.001 0.000 0.767 722 K CB -2.270 30.229 32.500 -0.001 0.000 1.241 722 K HN 0.466 nan 8.250 nan 0.000 0.486 723 T N -1.635 112.921 114.554 0.002 0.000 2.626 723 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 723 T C -1.147 173.557 174.700 0.005 0.000 1.181 723 T CA 0.286 62.388 62.100 0.003 0.000 1.053 723 T CB 1.778 70.647 68.868 0.001 0.000 1.566 723 T HN 0.275 nan 8.240 nan 0.000 0.486 724 T N -1.123 113.435 114.554 0.006 0.000 2.924 724 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 724 T C 1.142 175.850 174.700 0.012 0.000 1.045 724 T CA -0.141 61.964 62.100 0.009 0.000 1.015 724 T CB 1.109 69.982 68.868 0.009 0.000 1.103 724 T HN 0.484 nan 8.240 nan 0.000 0.496 725 T N 0.579 115.143 114.554 0.016 0.000 2.684 725 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 725 T C 1.641 176.354 174.700 0.022 0.000 1.036 725 T CA 1.883 63.996 62.100 0.021 0.000 1.148 725 T CB -0.416 68.468 68.868 0.026 0.000 0.863 725 T HN 0.844 nan 8.240 nan 0.000 0.436 726 E N 0.781 120.992 120.200 0.018 0.000 2.085 726 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 726 E C 2.415 179.023 176.600 0.015 0.000 0.994 726 E CA 1.083 57.493 56.400 0.017 0.000 0.801 726 E CB -0.212 29.496 29.700 0.013 0.000 0.743 726 E HN 0.484 nan 8.360 nan 0.000 0.453 727 A N 0.989 123.816 122.820 0.012 0.000 1.902 727 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 727 A C 2.196 179.786 177.584 0.010 0.000 1.181 727 A CA 1.556 53.599 52.037 0.009 0.000 0.623 727 A CB -0.403 18.600 19.000 0.006 0.000 0.818 727 A HN 0.277 nan 8.150 nan 0.000 0.443 728 M N -0.538 119.069 119.600 0.012 0.000 2.117 728 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 728 M C 2.202 178.514 176.300 0.020 0.000 1.065 728 M CA 1.423 56.732 55.300 0.014 0.000 1.114 728 M CB -1.125 31.484 32.600 0.014 0.000 1.361 728 M HN 0.432 nan 8.290 nan 0.000 0.408 729 I N -0.101 120.483 120.570 0.024 0.000 2.226 729 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 729 I C 2.433 178.566 176.117 0.026 0.000 1.100 729 I CA 1.075 62.393 61.300 0.030 0.000 1.374 729 I CB -0.429 37.592 38.000 0.034 0.000 1.057 729 I HN 0.254 nan 8.210 nan 0.000 0.413 730 E N 0.498 120.710 120.200 0.020 0.000 2.077 730 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 730 E C 2.453 179.063 176.600 0.016 0.000 0.989 730 E CA 1.119 57.530 56.400 0.017 0.000 0.800 730 E CB -0.378 29.329 29.700 0.013 0.000 0.746 730 E HN 0.333 nan 8.360 nan 0.000 0.452 731 V N 1.760 121.683 119.914 0.014 0.000 2.358 731 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 731 V C 2.237 178.343 176.094 0.019 0.000 1.047 731 V CA 1.864 64.171 62.300 0.011 0.000 1.035 731 V CB -0.685 31.140 31.823 0.004 0.000 0.658 731 V HN 0.221 nan 8.190 nan 0.000 0.452 732 N N 0.339 119.054 118.700 0.025 0.000 2.069 732 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 732 N C 1.656 177.193 175.510 0.045 0.000 1.031 732 N CA 1.773 54.844 53.050 0.036 0.000 0.852 732 N CB -0.255 38.255 38.487 0.039 0.000 1.018 732 N HN 0.460 nan 8.380 nan 0.000 0.423 733 I N 0.314 120.908 120.570 0.040 0.000 2.163 733 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 733 I C 1.536 177.678 176.117 0.042 0.000 1.085 733 I CA 1.077 62.402 61.300 0.041 0.000 1.347 733 I CB -0.298 37.721 38.000 0.032 0.000 1.044 733 I HN 0.287 nan 8.210 nan 0.000 0.408 734 N N 0.189 118.908 118.700 0.031 0.000 2.424 734 N HA -0.093 4.647 4.740 -0.000 0.000 0.178 734 N C 1.651 177.175 175.510 0.023 0.000 1.060 734 N CA 0.634 53.700 53.050 0.025 0.000 0.901 734 N CB 0.277 38.774 38.487 0.016 0.000 0.979 734 N HN 0.453 nan 8.380 nan 0.000 0.451 735 K N 0.860 121.274 120.400 0.024 0.000 2.214 735 K HA 0.111 4.431 4.320 -0.000 0.000 0.210 735 K C 1.077 177.694 176.600 0.027 0.000 1.036 735 K CA 0.315 56.610 56.287 0.014 0.000 0.958 735 K CB 0.195 32.697 32.500 0.005 0.000 0.973 735 K HN -0.141 nan 8.250 nan 0.000 0.466 736 N N 0.978 119.709 118.700 0.051 0.000 2.409 736 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 736 N C 1.718 177.344 175.510 0.194 0.000 1.032 736 N CA 0.787 53.889 53.050 0.087 0.000 0.898 736 N CB 0.157 38.699 38.487 0.092 0.000 0.971 736 N HN 0.234 nan 8.380 nan 0.000 0.441 737 L N -0.852 120.472 121.223 0.168 0.000 2.416 737 L HA 0.129 4.469 4.340 -0.000 0.000 0.188 737 L C 2.028 179.011 176.870 0.188 0.000 1.145 737 L CA 0.297 55.270 54.840 0.221 0.000 0.826 737 L CB -0.607 41.515 42.059 0.104 0.000 1.064 737 L HN -0.159 nan 8.230 nan 0.000 0.490 738 V N 0.626 120.600 119.914 0.099 0.000 2.307 738 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 738 V C 2.610 178.733 176.094 0.048 0.000 1.045 738 V CA 2.028 64.370 62.300 0.069 0.000 1.024 738 V CB -1.393 30.455 31.823 0.041 0.000 0.651 738 V HN 0.587 nan 8.190 nan 0.000 0.449 739 G N -0.207 108.611 108.800 0.030 0.000 2.459 739 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 739 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 739 G C 1.849 176.726 174.900 -0.037 0.000 1.183 739 G CA 1.273 46.371 45.100 -0.005 0.000 0.776 739 G HN 0.507 nan 8.290 nan 0.000 0.552 740 S N 1.074 116.736 115.700 -0.064 0.000 2.382 740 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 740 S C 2.763 177.262 174.600 -0.168 0.000 1.027 740 S CA 1.222 59.293 58.200 -0.214 0.000 0.991 740 S CB -0.380 62.532 63.200 -0.480 0.000 0.823 740 S HN 0.617 nan 8.310 nan 0.000 0.469 741 A N 1.862 124.696 122.820 0.023 0.000 1.902 741 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 741 A C 2.073 179.666 177.584 0.014 0.000 1.181 741 A CA 1.473 53.561 52.037 0.084 0.000 0.623 741 A CB -0.519 18.568 19.000 0.145 0.000 0.818 741 A HN 0.364 nan 8.150 nan 0.000 0.443 742 M N -0.342 119.258 119.600 0.001 0.000 2.229 742 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 742 M C 2.247 178.528 176.300 -0.031 0.000 1.063 742 M CA 1.268 56.562 55.300 -0.010 0.000 1.114 742 M CB -1.548 31.047 32.600 -0.008 0.000 1.387 742 M HN 0.470 nan 8.290 nan 0.000 0.420 743 A N -0.549 122.237 122.820 -0.056 0.000 2.206 743 A HA 0.390 4.710 4.320 -0.000 0.000 0.211 743 A C 1.521 179.055 177.584 -0.084 0.000 1.158 743 A CA 0.848 52.840 52.037 -0.074 0.000 0.761 743 A CB -0.818 18.123 19.000 -0.098 0.000 0.801 743 A HN 0.640 nan 8.150 nan 0.000 0.473 744 G N -0.219 108.533 108.800 -0.079 0.000 2.289 744 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 744 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 744 G C 0.149 174.973 174.900 -0.126 0.000 1.089 744 G CA 0.521 45.576 45.100 -0.075 0.000 0.939 744 G HN 0.997 nan 8.290 nan 0.000 0.499 745 S N -0.446 115.126 115.700 -0.212 0.000 2.537 745 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 745 S C 0.557 174.960 174.600 -0.328 0.000 1.272 745 S CA -0.811 57.184 58.200 -0.341 0.000 1.050 745 S CB 0.338 63.193 63.200 -0.576 0.000 0.961 745 S HN 0.395 nan 8.310 nan 0.000 0.496 746 I N 4.474 124.856 120.570 -0.313 0.000 2.359 746 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 746 I C 1.297 177.055 176.117 -0.599 0.000 1.018 746 I CA 0.125 61.217 61.300 -0.347 0.000 1.173 746 I CB 0.129 38.008 38.000 -0.201 0.000 1.326 746 I HN 1.025 nan 8.210 nan 0.000 0.462 747 G N 4.842 113.036 108.800 -1.010 0.000 2.176 747 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 747 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 747 G C 0.808 175.296 174.900 -0.687 0.000 0.979 747 G CA 0.009 44.241 45.100 -1.446 0.000 0.641 747 G HN 0.893 nan 8.290 nan 0.000 0.530 748 G N -0.165 108.264 108.800 -0.618 0.000 4.084 748 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 748 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 748 G C 0.078 174.699 174.900 -0.466 0.000 1.303 748 G CA -0.464 44.377 45.100 -0.432 0.000 1.289 748 G HN 0.396 nan 8.290 nan 0.000 0.609 749 Y N 1.585 121.790 120.300 -0.160 0.000 2.903 749 Y HA 0.240 4.790 4.550 0.000 0.000 0.387 749 Y C 0.709 176.606 175.900 -0.006 0.000 1.189 749 Y CA -0.812 57.251 58.100 -0.061 0.000 1.856 749 Y CB -0.321 38.127 38.460 -0.020 0.000 1.917 749 Y HN 0.586 nan 8.280 nan 0.000 0.448 750 N N -2.034 116.693 118.700 0.044 0.000 2.825 750 N HA 0.639 5.379 4.740 -0.000 0.000 0.253 750 N C 0.081 175.612 175.510 0.034 0.000 1.426 750 N CA -0.503 52.580 53.050 0.056 0.000 0.851 750 N CB 0.757 39.277 38.487 0.055 0.000 1.470 750 N HN -0.051 nan 8.380 nan 0.000 0.517 751 A N -0.208 122.655 122.820 0.072 0.000 1.850 751 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 751 A C 0.799 178.470 177.584 0.145 0.000 1.208 751 A CA 1.696 53.780 52.037 0.077 0.000 0.609 751 A CB -0.991 18.053 19.000 0.074 0.000 0.860 751 A HN 1.002 nan 8.150 nan 0.000 0.448 752 H N -4.905 114.146 119.070 -0.031 0.000 3.407 752 H HA 0.646 5.202 4.556 -0.000 0.000 0.222 752 H C 0.743 176.047 175.328 -0.040 0.000 1.357 752 H CA 0.107 56.133 56.048 -0.038 0.000 1.145 752 H CB -0.203 29.539 29.762 -0.033 0.000 2.622 752 H HN 0.262 nan 8.280 nan 0.000 0.556 753 A N 1.313 124.077 122.820 -0.093 0.000 1.958 753 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 753 A C 2.596 180.074 177.584 -0.176 0.000 1.178 753 A CA 2.171 54.118 52.037 -0.149 0.000 0.642 753 A CB -0.968 17.991 19.000 -0.068 0.000 0.816 753 A HN 0.781 nan 8.150 nan 0.000 0.453 754 A N -0.004 122.740 122.820 -0.128 0.000 1.940 754 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 754 A C 1.961 179.461 177.584 -0.140 0.000 1.176 754 A CA 1.971 53.929 52.037 -0.131 0.000 0.631 754 A CB -0.668 18.280 19.000 -0.086 0.000 0.814 754 A HN 0.561 nan 8.150 nan 0.000 0.446 755 N N -0.203 118.416 118.700 -0.135 0.000 2.069 755 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 755 N C 1.480 176.901 175.510 -0.148 0.000 1.031 755 N CA 1.658 54.641 53.050 -0.111 0.000 0.852 755 N CB -0.415 38.047 38.487 -0.042 0.000 1.018 755 N HN 0.450 nan 8.380 nan 0.000 0.423 756 I N 0.151 120.583 120.570 -0.230 0.000 2.233 756 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 756 I C 2.217 178.251 176.117 -0.138 0.000 1.093 756 I CA 0.482 61.678 61.300 -0.172 0.000 1.380 756 I CB -0.519 37.362 38.000 -0.199 0.000 1.067 756 I HN -0.130 nan 8.210 nan 0.000 0.413 757 V N 0.331 120.124 119.914 -0.203 0.000 2.252 757 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 757 V C 2.486 178.374 176.094 -0.344 0.000 1.056 757 V CA 2.629 64.727 62.300 -0.338 0.000 1.022 757 V CB -1.259 30.283 31.823 -0.469 0.000 0.641 757 V HN 0.468 nan 8.190 nan 0.000 0.445 758 T N 0.356 114.767 114.554 -0.238 0.000 2.684 758 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 758 T C 2.044 176.741 174.700 -0.004 0.000 1.036 758 T CA 1.711 63.743 62.100 -0.114 0.000 1.148 758 T CB -0.515 68.306 68.868 -0.079 0.000 0.863 758 T HN 0.585 nan 8.240 nan 0.000 0.436 759 A N 1.058 123.868 122.820 -0.016 0.000 1.902 759 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 759 A C 2.318 179.932 177.584 0.051 0.000 1.181 759 A CA 1.239 53.285 52.037 0.015 0.000 0.623 759 A CB -0.766 18.232 19.000 -0.003 0.000 0.818 759 A HN 0.527 nan 8.150 nan 0.000 0.443 760 I N -2.051 118.560 120.570 0.068 0.000 2.252 760 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 760 I C 2.385 178.618 176.117 0.193 0.000 1.102 760 I CA 1.198 62.565 61.300 0.113 0.000 1.385 760 I CB -0.448 37.623 38.000 0.118 0.000 1.064 760 I HN 0.324 nan 8.210 nan 0.000 0.414 761 Y N 1.005 121.292 120.300 -0.022 0.000 2.128 761 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 761 Y C 2.454 178.349 175.900 -0.008 0.000 1.154 761 Y CA 1.280 59.371 58.100 -0.016 0.000 1.149 761 Y CB -0.710 37.741 38.460 -0.014 0.000 0.976 761 Y HN 0.097 nan 8.280 nan 0.000 0.505 762 I N -0.823 119.841 120.570 0.156 0.000 2.252 762 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 762 I C 2.538 178.686 176.117 0.052 0.000 1.102 762 I CA 1.184 62.534 61.300 0.084 0.000 1.385 762 I CB -0.647 37.392 38.000 0.065 0.000 1.064 762 I HN 0.129 nan 8.210 nan 0.000 0.414 763 A N -0.408 122.443 122.820 0.051 0.000 1.930 763 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 763 A C 2.046 179.639 177.584 0.015 0.000 1.175 763 A CA 1.477 53.533 52.037 0.031 0.000 0.627 763 A CB -0.852 18.167 19.000 0.032 0.000 0.815 763 A HN 0.574 nan 8.150 nan 0.000 0.443 764 C N -0.793 118.510 119.300 0.005 0.000 2.688 764 C HA 0.511 4.971 4.460 -0.000 0.000 0.297 764 C C 1.691 176.647 174.990 -0.057 0.000 1.308 764 C CA -0.189 58.811 59.018 -0.029 0.000 1.726 764 C CB -1.154 26.559 27.740 -0.045 0.000 1.982 764 C HN 1.052 nan 8.230 nan 0.000 0.604 765 G N 1.510 110.288 108.800 -0.036 0.000 2.198 765 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 765 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 765 G C 0.002 174.853 174.900 -0.082 0.000 1.025 765 G CA 0.073 45.148 45.100 -0.040 0.000 0.769 765 G HN 0.528 nan 8.290 nan 0.000 0.507 766 Q N -0.053 119.666 119.800 -0.135 0.000 2.237 766 Q HA 0.341 4.681 4.340 -0.000 0.000 0.219 766 Q C -0.016 175.934 176.000 -0.083 0.000 0.999 766 Q CA -0.598 55.057 55.803 -0.247 0.000 0.959 766 Q CB 0.581 28.874 28.738 -0.742 0.000 1.173 766 Q HN 0.316 nan 8.270 nan 0.000 0.527 767 D N 0.264 120.629 120.400 -0.057 0.000 2.402 767 D HA 0.221 4.861 4.640 -0.000 0.000 0.235 767 D C 0.330 176.737 176.300 0.177 0.000 1.226 767 D CA -0.075 53.956 54.000 0.052 0.000 0.918 767 D CB 0.743 41.568 40.800 0.041 0.000 1.043 767 D HN 0.528 nan 8.370 nan 0.000 0.506 768 A N 3.669 126.589 122.820 0.167 0.000 2.070 768 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 768 A C 2.069 179.721 177.584 0.113 0.000 1.159 768 A CA 1.426 53.576 52.037 0.189 0.000 0.656 768 A CB -0.158 18.913 19.000 0.118 0.000 0.800 768 A HN 0.600 nan 8.150 nan 0.000 0.453 769 A N -0.658 122.216 122.820 0.090 0.000 2.070 769 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 769 A C 1.894 179.516 177.584 0.064 0.000 1.159 769 A CA 1.336 53.409 52.037 0.060 0.000 0.656 769 A CB -0.398 18.633 19.000 0.051 0.000 0.800 769 A HN 0.656 nan 8.150 nan 0.000 0.453 770 Q N -0.432 119.435 119.800 0.111 0.000 2.444 770 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 770 Q C 1.379 177.417 176.000 0.065 0.000 0.948 770 Q CA 0.638 56.512 55.803 0.119 0.000 0.946 770 Q CB -0.290 28.556 28.738 0.181 0.000 1.027 770 Q HN 0.982 nan 8.270 nan 0.000 0.513 771 N N -1.117 117.573 118.700 -0.018 0.000 2.381 771 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 771 N C 1.375 176.832 175.510 -0.088 0.000 1.025 771 N CA 0.693 53.650 53.050 -0.155 0.000 0.888 771 N CB -0.033 38.340 38.487 -0.189 0.000 0.965 771 N HN -0.070 nan 8.380 nan 0.000 0.438 772 V N 0.285 120.178 119.914 -0.035 0.000 2.231 772 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 772 V C 2.447 178.528 176.094 -0.021 0.000 1.054 772 V CA 2.259 64.543 62.300 -0.027 0.000 1.015 772 V CB -1.171 30.648 31.823 -0.007 0.000 0.638 772 V HN 0.700 nan 8.190 nan 0.000 0.444 773 G N -1.917 106.885 108.800 0.004 0.000 2.545 773 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.212 773 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.212 773 G C 1.720 176.640 174.900 0.032 0.000 1.144 773 G CA 0.732 45.849 45.100 0.027 0.000 0.813 773 G HN 0.477 nan 8.290 nan 0.000 0.531 774 S N 1.155 116.861 115.700 0.010 0.000 2.442 774 S HA -0.056 4.414 4.470 -0.000 0.000 0.236 774 S C 2.383 176.950 174.600 -0.056 0.000 1.007 774 S CA 1.120 59.318 58.200 -0.004 0.000 0.965 774 S CB -0.044 63.144 63.200 -0.020 0.000 0.773 774 S HN 0.304 nan 8.310 nan 0.000 0.504 775 S N 1.705 117.357 115.700 -0.080 0.000 2.603 775 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 775 S C 0.395 174.989 174.600 -0.010 0.000 0.967 775 S CA -0.230 57.922 58.200 -0.081 0.000 0.920 775 S CB -0.179 62.955 63.200 -0.111 0.000 0.773 775 S HN 0.433 nan 8.310 nan 0.000 0.529 776 N N 1.930 120.659 118.700 0.049 0.000 2.359 776 N HA 0.056 4.796 4.740 -0.000 0.000 0.261 776 N C -0.569 175.093 175.510 0.254 0.000 1.267 776 N CA 0.449 53.592 53.050 0.155 0.000 0.864 776 N CB 0.346 39.027 38.487 0.323 0.000 1.063 776 N HN 0.272 nan 8.380 nan 0.000 0.474 777 C N 3.999 123.462 119.300 0.272 0.000 3.046 777 C HA 0.518 4.978 4.460 -0.000 0.000 0.388 777 C C -0.762 174.424 174.990 0.327 0.000 1.041 777 C CA -0.983 58.198 59.018 0.271 0.000 1.241 777 C CB 0.385 28.194 27.740 0.114 0.000 1.638 777 C HN 0.755 nan 8.230 nan 0.000 0.539 778 I N 5.305 126.104 120.570 0.381 0.000 2.362 778 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 778 I C -0.063 176.156 176.117 0.171 0.000 0.994 778 I CA 0.362 61.855 61.300 0.321 0.000 1.158 778 I CB 1.677 39.901 38.000 0.373 0.000 1.315 778 I HN 0.764 nan 8.210 nan 0.000 0.451 779 T N 8.262 122.899 114.554 0.139 0.000 2.749 779 T HA 0.527 4.877 4.350 -0.000 0.000 0.287 779 T C -0.286 174.457 174.700 0.072 0.000 0.970 779 T CA -0.346 61.803 62.100 0.081 0.000 0.980 779 T CB 0.726 69.634 68.868 0.067 0.000 0.924 779 T HN 0.356 nan 8.240 nan 0.000 0.456 780 L N 3.887 125.139 121.223 0.048 0.000 2.346 780 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 780 L C -0.325 176.573 176.870 0.047 0.000 1.007 780 L CA -0.856 54.022 54.840 0.062 0.000 0.818 780 L CB 1.873 43.986 42.059 0.091 0.000 1.284 780 L HN 0.439 nan 8.230 nan 0.000 0.424 781 M N 3.158 122.803 119.600 0.075 0.000 2.386 781 M HA 0.458 4.938 4.480 -0.000 0.000 0.293 781 M C -1.161 175.213 176.300 0.124 0.000 1.120 781 M CA -0.488 54.861 55.300 0.082 0.000 0.909 781 M CB 2.949 35.575 32.600 0.044 0.000 1.661 781 M HN 0.638 nan 8.290 nan 0.000 0.452 782 E N 1.530 121.839 120.200 0.181 0.000 2.430 782 E HA 0.808 5.158 4.350 -0.000 0.000 0.279 782 E C -1.472 175.204 176.600 0.126 0.000 1.003 782 E CA -1.243 55.237 56.400 0.134 0.000 0.801 782 E CB 1.750 31.517 29.700 0.112 0.000 1.313 782 E HN 0.675 nan 8.360 nan 0.000 0.459 783 A N 1.108 123.971 122.820 0.071 0.000 2.425 783 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 783 A C -0.080 177.533 177.584 0.048 0.000 1.084 783 A CA 0.126 52.197 52.037 0.056 0.000 0.781 783 A CB 0.872 19.892 19.000 0.033 0.000 1.019 783 A HN 0.474 nan 8.150 nan 0.000 0.490 784 S N 0.056 115.788 115.700 0.054 0.000 2.651 784 S HA 0.826 5.296 4.470 -0.000 0.000 0.279 784 S C -0.082 174.536 174.600 0.029 0.000 1.148 784 S CA 0.673 58.896 58.200 0.039 0.000 0.837 784 S CB 1.246 64.499 63.200 0.088 0.000 1.138 784 S HN 2.765 nan 8.310 nan 0.000 0.478 785 G N 2.183 110.993 108.800 0.017 0.000 2.756 785 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.678 785 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.678 785 G C -2.059 172.845 174.900 0.006 0.000 1.349 785 G CA -0.179 44.929 45.100 0.015 0.000 0.847 785 G HN 0.576 nan 8.290 nan 0.000 0.548 786 P HA -0.060 nan 4.420 nan 0.000 0.217 786 P C 1.667 178.969 177.300 0.003 0.000 1.150 786 P CA 2.591 65.692 63.100 0.002 0.000 0.832 786 P CB -0.215 31.487 31.700 0.003 0.000 0.787 787 T N -5.282 109.276 114.554 0.006 0.000 3.086 787 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 787 T C 0.801 175.506 174.700 0.008 0.000 1.074 787 T CA 0.021 62.125 62.100 0.007 0.000 0.988 787 T CB -1.058 67.814 68.868 0.007 0.000 0.988 787 T HN -0.033 nan 8.240 nan 0.000 0.530 788 N N 1.266 119.972 118.700 0.009 0.000 2.725 788 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 788 N C 0.263 175.784 175.510 0.017 0.000 1.103 788 N CA 1.141 54.198 53.050 0.012 0.000 0.707 788 N CB -1.315 37.176 38.487 0.007 0.000 1.043 788 N HN 0.768 nan 8.380 nan 0.000 0.553 789 E N -1.276 118.936 120.200 0.019 0.000 2.562 789 E HA 0.096 4.446 4.350 -0.000 0.000 0.214 789 E C -0.685 175.931 176.600 0.027 0.000 0.979 789 E CA -0.305 56.107 56.400 0.021 0.000 1.002 789 E CB 0.420 30.130 29.700 0.016 0.000 1.048 789 E HN 0.378 nan 8.360 nan 0.000 0.488 790 D N 0.952 121.372 120.400 0.033 0.000 2.283 790 D HA 0.170 4.810 4.640 -0.000 0.000 0.248 790 D C -0.536 175.800 176.300 0.060 0.000 1.072 790 D CA -0.428 53.598 54.000 0.043 0.000 0.929 790 D CB 1.850 42.678 40.800 0.046 0.000 1.182 790 D HN -0.045 nan 8.370 nan 0.000 0.433 791 L N 2.741 124.000 121.223 0.060 0.000 2.262 791 L HA 0.222 4.562 4.340 -0.000 0.000 0.288 791 L C -1.221 175.706 176.870 0.095 0.000 1.035 791 L CA -0.698 54.184 54.840 0.068 0.000 0.820 791 L CB 0.390 42.470 42.059 0.035 0.000 1.204 791 L HN 0.238 nan 8.230 nan 0.000 0.424 792 Y N 6.118 126.425 120.300 0.012 0.000 2.336 792 Y HA 0.531 5.081 4.550 -0.000 0.000 0.335 792 Y C -0.626 175.283 175.900 0.015 0.000 1.046 792 Y CA -0.278 57.829 58.100 0.012 0.000 1.198 792 Y CB 0.842 39.308 38.460 0.009 0.000 1.182 792 Y HN 0.650 nan 8.280 nan 0.000 0.502 793 I N 6.273 126.469 120.570 -0.624 0.000 2.608 793 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 793 I C -1.305 174.413 176.117 -0.666 0.000 1.049 793 I CA -0.401 60.615 61.300 -0.473 0.000 1.063 793 I CB 1.536 39.416 38.000 -0.201 0.000 1.248 793 I HN 0.755 nan 8.210 nan 0.000 0.424 794 S N 5.886 121.357 115.700 -0.381 0.000 2.549 794 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 794 S C -1.234 173.322 174.600 -0.073 0.000 1.109 794 S CA -0.661 57.408 58.200 -0.217 0.000 0.905 794 S CB 1.528 64.672 63.200 -0.093 0.000 1.081 794 S HN 0.674 nan 8.310 nan 0.000 0.477 795 C N 2.364 121.639 119.300 -0.043 0.000 2.369 795 C HA 0.814 5.274 4.460 -0.000 0.000 0.322 795 C C -0.080 174.917 174.990 0.011 0.000 1.258 795 C CA -0.370 58.649 59.018 0.001 0.000 1.487 795 C CB 1.069 28.806 27.740 -0.005 0.000 2.165 795 C HN 0.969 nan 8.230 nan 0.000 0.483 796 T N 4.891 119.468 114.554 0.038 0.000 2.786 796 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 796 T C -0.414 174.313 174.700 0.044 0.000 0.992 796 T CA -0.223 61.886 62.100 0.015 0.000 0.954 796 T CB 0.756 69.613 68.868 -0.018 0.000 0.934 796 T HN 0.563 nan 8.240 nan 0.000 0.440 797 M N 5.270 124.881 119.600 0.018 0.000 1.999 797 M HA 0.273 4.753 4.480 -0.000 0.000 0.299 797 M C -1.931 174.371 176.300 0.003 0.000 0.900 797 M CA -2.090 53.240 55.300 0.050 0.000 0.904 797 M CB 2.570 35.196 32.600 0.043 0.000 1.477 797 M HN 0.262 nan 8.290 nan 0.000 0.403 798 P HA 0.013 nan 4.420 nan 0.000 0.240 798 P C 0.158 177.444 177.300 -0.024 0.000 1.190 798 P CA 0.670 63.715 63.100 -0.091 0.000 0.781 798 P CB 0.256 31.806 31.700 -0.251 0.000 0.931 799 S N -0.959 114.763 115.700 0.037 0.000 2.526 799 S HA 0.350 4.820 4.470 -0.000 0.000 0.220 799 S C -0.047 174.591 174.600 0.063 0.000 1.159 799 S CA -0.661 57.568 58.200 0.048 0.000 1.196 799 S CB -1.147 62.097 63.200 0.073 0.000 1.225 799 S HN -0.085 nan 8.310 nan 0.000 0.432 800 I N 2.297 122.902 120.570 0.059 0.000 2.421 800 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 800 I C 0.081 176.260 176.117 0.104 0.000 1.089 800 I CA 0.074 61.432 61.300 0.096 0.000 1.354 800 I CB 0.420 38.470 38.000 0.084 0.000 1.413 800 I HN 0.386 nan 8.210 nan 0.000 0.513 801 E N 7.507 127.802 120.200 0.157 0.000 2.046 801 E HA 0.622 4.972 4.350 -0.000 0.000 0.279 801 E C -0.707 175.932 176.600 0.066 0.000 0.989 801 E CA -0.201 56.264 56.400 0.109 0.000 0.798 801 E CB 1.761 31.530 29.700 0.115 0.000 1.086 801 E HN 0.473 nan 8.360 nan 0.000 0.399 802 I N 1.611 122.163 120.570 -0.029 0.000 2.918 802 I HA 0.684 4.854 4.170 -0.000 0.000 0.301 802 I C -0.908 175.133 176.117 -0.126 0.000 1.312 802 I CA -0.472 60.739 61.300 -0.148 0.000 1.007 802 I CB 2.103 40.035 38.000 -0.113 0.000 1.281 802 I HN 0.574 nan 8.210 nan 0.000 0.440 803 G N 1.010 109.712 108.800 -0.163 0.000 2.677 803 G HA2 0.467 4.427 3.960 -0.000 0.000 0.291 803 G HA3 0.467 4.427 3.960 -0.000 0.000 0.291 803 G C -0.394 174.431 174.900 -0.124 0.000 1.435 803 G CA 0.244 45.269 45.100 -0.125 0.000 0.826 803 G HN 0.612 nan 8.290 nan 0.000 0.491 804 T N -2.929 111.564 114.554 -0.102 0.000 3.043 804 T HA 0.426 4.776 4.350 -0.000 0.000 0.272 804 T C 0.477 175.135 174.700 -0.070 0.000 0.990 804 T CA 0.710 62.759 62.100 -0.084 0.000 0.897 804 T CB -0.144 68.681 68.868 -0.072 0.000 1.111 804 T HN 1.477 nan 8.240 nan 0.000 0.529 805 V N -1.714 118.156 119.914 -0.074 0.000 2.823 805 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 805 V C 0.404 176.467 176.094 -0.051 0.000 1.072 805 V CA -0.364 61.903 62.300 -0.056 0.000 0.937 805 V CB 0.729 32.520 31.823 -0.054 0.000 1.013 805 V HN 0.922 nan 8.190 nan 0.000 0.430 806 G N 0.815 109.594 108.800 -0.035 0.000 2.758 806 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 806 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 806 G C 0.691 175.574 174.900 -0.028 0.000 1.389 806 G CA 0.087 45.172 45.100 -0.026 0.000 0.845 806 G HN 2.992 nan 8.290 nan 0.000 0.572 807 G N -0.161 108.630 108.800 -0.016 0.000 2.596 807 G HA2 0.152 4.112 3.960 -0.000 0.000 0.295 807 G HA3 0.152 4.112 3.960 -0.000 0.000 0.295 807 G C 1.963 176.857 174.900 -0.010 0.000 1.240 807 G CA 1.982 47.076 45.100 -0.011 0.000 0.985 807 G HN 2.525 nan 8.290 nan 0.000 0.555 808 G N -0.560 108.233 108.800 -0.013 0.000 2.559 808 G HA2 0.181 4.141 3.960 -0.000 0.000 0.216 808 G HA3 0.181 4.141 3.960 -0.000 0.000 0.216 808 G C 1.824 176.713 174.900 -0.018 0.000 1.126 808 G CA 2.253 47.349 45.100 -0.006 0.000 0.778 808 G HN 1.927 nan 8.290 nan 0.000 0.543 809 T N -2.169 112.364 114.554 -0.035 0.000 3.160 809 T HA 0.033 4.383 4.350 -0.000 0.000 0.257 809 T C 1.815 176.495 174.700 -0.033 0.000 1.147 809 T CA 0.593 62.669 62.100 -0.041 0.000 1.064 809 T CB -0.155 68.679 68.868 -0.057 0.000 0.949 809 T HN 0.112 nan 8.240 nan 0.000 0.526 810 N N 0.812 119.497 118.700 -0.027 0.000 2.463 810 N HA 0.195 4.935 4.740 -0.000 0.000 0.181 810 N C 0.219 175.708 175.510 -0.036 0.000 1.078 810 N CA 0.177 53.210 53.050 -0.027 0.000 0.902 810 N CB -0.053 38.421 38.487 -0.021 0.000 0.970 810 N HN 0.518 nan 8.380 nan 0.000 0.451 811 L N 0.980 122.185 121.223 -0.030 0.000 2.350 811 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 811 L C 1.793 178.632 176.870 -0.052 0.000 1.099 811 L CA -0.442 54.372 54.840 -0.043 0.000 0.808 811 L CB 1.299 43.358 42.059 -0.001 0.000 1.149 811 L HN -0.107 nan 8.230 nan 0.000 0.442 812 L N 2.555 123.726 121.223 -0.086 0.000 2.017 812 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 812 L C -0.415 176.422 176.870 -0.055 0.000 1.073 812 L CA 1.463 56.257 54.840 -0.078 0.000 0.745 812 L CB -1.380 40.615 42.059 -0.107 0.000 0.894 812 L HN 0.599 nan 8.230 nan 0.000 0.432 813 P HA -0.173 nan 4.420 nan 0.000 0.216 813 P C 1.430 178.722 177.300 -0.013 0.000 1.153 813 P CA 1.144 64.229 63.100 -0.025 0.000 0.848 813 P CB 0.067 31.764 31.700 -0.005 0.000 0.787 814 Q N -0.543 119.251 119.800 -0.009 0.000 2.124 814 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 814 Q C 2.317 178.306 176.000 -0.018 0.000 0.977 814 Q CA 1.458 57.255 55.803 -0.010 0.000 0.850 814 Q CB -0.753 27.980 28.738 -0.010 0.000 0.901 814 Q HN 0.386 nan 8.270 nan 0.000 0.429 815 Q N -0.640 119.145 119.800 -0.024 0.000 2.170 815 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 815 Q C 2.005 177.994 176.000 -0.018 0.000 0.976 815 Q CA 1.057 56.845 55.803 -0.025 0.000 0.858 815 Q CB -0.164 28.556 28.738 -0.030 0.000 0.907 815 Q HN 0.442 nan 8.270 nan 0.000 0.433 816 A N 0.239 123.049 122.820 -0.017 0.000 1.877 816 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 816 A C 2.281 179.864 177.584 -0.001 0.000 1.186 816 A CA 1.419 53.450 52.037 -0.011 0.000 0.620 816 A CB -0.931 18.061 19.000 -0.013 0.000 0.822 816 A HN 0.499 nan 8.150 nan 0.000 0.443 817 C N -0.897 118.403 119.300 -0.001 0.000 2.435 817 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 817 C C 2.624 177.618 174.990 0.007 0.000 1.321 817 C CA 0.829 59.851 59.018 0.007 0.000 1.752 817 C CB -1.490 26.253 27.740 0.006 0.000 1.959 817 C HN 0.614 nan 8.230 nan 0.000 0.500 818 L N 0.172 121.392 121.223 -0.004 0.000 2.093 818 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 818 L C 2.766 179.641 176.870 0.009 0.000 1.085 818 L CA 1.462 56.298 54.840 -0.007 0.000 0.755 818 L CB -0.668 41.378 42.059 -0.022 0.000 0.904 818 L HN 0.430 nan 8.230 nan 0.000 0.435 819 Q N -0.680 119.125 119.800 0.008 0.000 2.167 819 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 819 Q C 2.336 178.353 176.000 0.030 0.000 0.970 819 Q CA 1.310 57.122 55.803 0.015 0.000 0.855 819 Q CB -0.091 28.650 28.738 0.004 0.000 0.911 819 Q HN 0.521 nan 8.270 nan 0.000 0.438 820 M N 0.025 119.645 119.600 0.032 0.000 2.144 820 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 820 M C 1.622 177.975 176.300 0.088 0.000 1.067 820 M CA 1.468 56.796 55.300 0.047 0.000 1.095 820 M CB -0.080 32.546 32.600 0.043 0.000 1.365 820 M HN 0.213 nan 8.290 nan 0.000 0.406 821 L N -1.157 120.128 121.223 0.104 0.000 2.592 821 L HA 0.214 4.554 4.340 -0.000 0.000 0.227 821 L C 1.218 178.210 176.870 0.204 0.000 1.127 821 L CA 0.092 55.049 54.840 0.195 0.000 0.884 821 L CB -0.274 41.842 42.059 0.095 0.000 1.065 821 L HN 0.570 nan 8.230 nan 0.000 0.457 822 G N 0.936 109.802 108.800 0.111 0.000 2.176 822 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 822 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 822 G C 0.592 175.532 174.900 0.067 0.000 1.024 822 G CA 0.437 45.588 45.100 0.085 0.000 0.755 822 G HN 0.359 nan 8.290 nan 0.000 0.507 823 V N -3.490 116.448 119.914 0.041 0.000 3.346 823 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 823 V C 0.800 176.888 176.094 -0.009 0.000 1.457 823 V CA 0.451 62.758 62.300 0.011 0.000 1.069 823 V CB 0.828 32.644 31.823 -0.012 0.000 0.944 823 V HN 0.405 nan 8.190 nan 0.000 0.449 824 Q N 2.170 121.967 119.800 -0.005 0.000 2.311 824 Q HA 0.449 4.789 4.340 -0.000 0.000 0.272 824 Q C 0.711 176.700 176.000 -0.017 0.000 1.012 824 Q CA 1.886 57.680 55.803 -0.015 0.000 0.891 824 Q CB 0.784 29.515 28.738 -0.011 0.000 1.201 824 Q HN 1.123 nan 8.270 nan 0.000 0.391 825 G N 2.536 111.320 108.800 -0.027 0.000 2.741 825 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.222 825 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.222 825 G C -0.763 174.118 174.900 -0.031 0.000 1.364 825 G CA -0.332 44.753 45.100 -0.026 0.000 0.866 825 G HN 0.996 nan 8.290 nan 0.000 0.555 826 A N -1.247 121.559 122.820 -0.025 0.000 2.340 826 A HA 0.572 4.892 4.320 -0.000 0.000 0.268 826 A C 0.730 178.309 177.584 -0.009 0.000 1.100 826 A CA 0.661 52.679 52.037 -0.031 0.000 0.803 826 A CB 0.994 19.986 19.000 -0.013 0.000 1.043 826 A HN 2.291 nan 8.150 nan 0.000 0.488 827 C N 3.461 122.753 119.300 -0.012 0.000 2.256 827 C HA 0.365 4.824 4.460 -0.000 0.000 0.333 827 C C 1.479 176.490 174.990 0.035 0.000 1.183 827 C CA -0.625 58.399 59.018 0.009 0.000 1.692 827 C CB -1.472 26.270 27.740 0.004 0.000 2.274 827 C HN 1.007 nan 8.230 nan 0.000 0.509 828 K N 2.115 122.540 120.400 0.042 0.000 2.026 828 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 828 K C 1.296 177.931 176.600 0.059 0.000 1.048 828 K CA 1.918 58.241 56.287 0.060 0.000 0.929 828 K CB 0.089 32.615 32.500 0.045 0.000 0.713 828 K HN 0.697 nan 8.250 nan 0.000 0.439 829 D N 0.240 120.665 120.400 0.043 0.000 2.183 829 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 829 D C 0.416 176.743 176.300 0.045 0.000 0.969 829 D CA 1.062 55.085 54.000 0.039 0.000 0.842 829 D CB -0.073 40.744 40.800 0.029 0.000 0.957 829 D HN 0.036 nan 8.370 nan 0.000 0.484 830 N N 0.104 118.831 118.700 0.044 0.000 2.727 830 N HA 0.204 4.944 4.740 -0.000 0.000 0.252 830 N C -2.922 172.613 175.510 0.042 0.000 1.283 830 N CA -1.817 51.260 53.050 0.044 0.000 0.782 830 N CB 1.240 39.745 38.487 0.031 0.000 1.199 830 N HN -0.266 nan 8.380 nan 0.000 0.520 831 P HA 0.181 nan 4.420 nan 0.000 0.261 831 P C 0.825 178.111 177.300 -0.023 0.000 1.183 831 P CA 0.836 63.966 63.100 0.050 0.000 0.761 831 P CB 0.580 32.423 31.700 0.238 0.000 0.785 832 G N 3.099 111.843 108.800 -0.095 0.000 2.232 832 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 832 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 832 G C 1.202 176.071 174.900 -0.052 0.000 0.996 832 G CA 0.417 45.464 45.100 -0.090 0.000 0.626 832 G HN 0.510 nan 8.290 nan 0.000 0.509 833 E N 1.415 121.599 120.200 -0.028 0.000 2.085 833 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 833 E C 2.232 178.821 176.600 -0.018 0.000 0.994 833 E CA 2.078 58.471 56.400 -0.012 0.000 0.801 833 E CB -0.327 29.376 29.700 0.005 0.000 0.743 833 E HN 0.510 nan 8.360 nan 0.000 0.453 834 N N 0.082 118.765 118.700 -0.027 0.000 2.106 834 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 834 N C 1.570 177.051 175.510 -0.050 0.000 1.029 834 N CA 1.621 54.653 53.050 -0.030 0.000 0.848 834 N CB -0.671 37.797 38.487 -0.032 0.000 1.007 834 N HN 0.300 nan 8.380 nan 0.000 0.423 835 A N 1.462 124.243 122.820 -0.065 0.000 1.902 835 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 835 A C 2.239 179.787 177.584 -0.060 0.000 1.181 835 A CA 1.086 53.079 52.037 -0.073 0.000 0.623 835 A CB -0.370 18.579 19.000 -0.086 0.000 0.818 835 A HN 0.215 nan 8.150 nan 0.000 0.443 836 R N -1.115 119.356 120.500 -0.048 0.000 2.081 836 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 836 R C 2.500 178.772 176.300 -0.046 0.000 1.131 836 R CA 1.681 57.759 56.100 -0.037 0.000 0.960 836 R CB -0.302 29.983 30.300 -0.024 0.000 0.856 836 R HN 0.637 nan 8.270 nan 0.000 0.436 837 Q N 1.091 120.863 119.800 -0.046 0.000 2.084 837 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 837 Q C 1.910 177.828 176.000 -0.136 0.000 0.978 837 Q CA 1.358 57.120 55.803 -0.068 0.000 0.844 837 Q CB -0.295 28.429 28.738 -0.024 0.000 0.898 837 Q HN 0.214 nan 8.270 nan 0.000 0.426 838 L N 0.078 121.234 121.223 -0.111 0.000 2.046 838 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 838 L C 2.090 178.901 176.870 -0.099 0.000 1.077 838 L CA 2.178 56.945 54.840 -0.123 0.000 0.747 838 L CB -1.132 40.870 42.059 -0.096 0.000 0.896 838 L HN 0.273 nan 8.230 nan 0.000 0.432 839 A N -0.505 122.275 122.820 -0.066 0.000 1.902 839 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 839 A C 2.407 179.960 177.584 -0.053 0.000 1.181 839 A CA 1.794 53.812 52.037 -0.033 0.000 0.623 839 A CB -0.515 18.473 19.000 -0.019 0.000 0.818 839 A HN 0.497 nan 8.150 nan 0.000 0.443 840 R N -0.587 119.863 120.500 -0.082 0.000 2.081 840 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 840 R C 1.966 178.178 176.300 -0.146 0.000 1.131 840 R CA 1.581 57.625 56.100 -0.093 0.000 0.960 840 R CB -0.493 29.756 30.300 -0.085 0.000 0.856 840 R HN 0.581 nan 8.270 nan 0.000 0.436 841 I N 0.106 120.530 120.570 -0.243 0.000 2.226 841 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 841 I C 2.233 178.259 176.117 -0.152 0.000 1.100 841 I CA 1.101 62.214 61.300 -0.313 0.000 1.374 841 I CB -0.279 37.442 38.000 -0.466 0.000 1.057 841 I HN -0.029 nan 8.210 nan 0.000 0.413 842 V N 0.090 119.951 119.914 -0.089 0.000 2.255 842 V HA -0.378 3.742 4.120 -0.000 0.000 0.247 842 V C 2.613 178.682 176.094 -0.042 0.000 1.051 842 V CA 2.145 64.426 62.300 -0.031 0.000 1.018 842 V CB -0.600 31.251 31.823 0.047 0.000 0.641 842 V HN 0.656 nan 8.190 nan 0.000 0.445 843 C N 0.764 120.040 119.300 -0.040 0.000 2.429 843 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 843 C C 2.974 177.940 174.990 -0.040 0.000 1.262 843 C CA 0.979 59.977 59.018 -0.034 0.000 1.733 843 C CB -1.573 26.151 27.740 -0.026 0.000 2.010 843 C HN 0.668 nan 8.230 nan 0.000 0.483 844 G N -0.501 108.269 108.800 -0.050 0.000 2.418 844 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 844 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 844 G C 1.761 176.642 174.900 -0.032 0.000 1.158 844 G CA 1.657 46.734 45.100 -0.038 0.000 0.771 844 G HN 0.554 nan 8.290 nan 0.000 0.545 845 T N 0.764 115.293 114.554 -0.043 0.000 2.821 845 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 845 T C 2.508 177.176 174.700 -0.052 0.000 1.046 845 T CA 0.934 63.012 62.100 -0.036 0.000 1.139 845 T CB -0.174 68.671 68.868 -0.039 0.000 0.871 845 T HN 0.053 nan 8.240 nan 0.000 0.454 846 V N 1.747 121.621 119.914 -0.066 0.000 2.287 846 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 846 V C 2.462 178.524 176.094 -0.053 0.000 1.053 846 V CA 1.913 64.161 62.300 -0.086 0.000 1.027 846 V CB -0.572 31.207 31.823 -0.074 0.000 0.646 846 V HN 0.482 nan 8.190 nan 0.000 0.447 847 M N -0.365 119.214 119.600 -0.034 0.000 2.117 847 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 847 M C 2.162 178.457 176.300 -0.009 0.000 1.065 847 M CA 2.173 57.458 55.300 -0.023 0.000 1.114 847 M CB -0.292 32.286 32.600 -0.036 0.000 1.361 847 M HN 0.368 nan 8.290 nan 0.000 0.408 848 A N 0.079 122.895 122.820 -0.007 0.000 1.883 848 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 848 A C 2.267 179.872 177.584 0.035 0.000 1.186 848 A CA 1.937 53.980 52.037 0.011 0.000 0.624 848 A CB -1.722 17.285 19.000 0.011 0.000 0.822 848 A HN 0.628 nan 8.150 nan 0.000 0.444 849 G N -0.537 108.279 108.800 0.026 0.000 2.440 849 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 849 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 849 G C 1.402 176.464 174.900 0.270 0.000 1.154 849 G CA 1.033 46.198 45.100 0.108 0.000 0.767 849 G HN 0.488 nan 8.290 nan 0.000 0.552 850 E N 0.484 120.765 120.200 0.134 0.000 2.058 850 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 850 E C 2.710 179.357 176.600 0.078 0.000 0.997 850 E CA 0.500 56.978 56.400 0.131 0.000 0.801 850 E CB -0.495 29.243 29.700 0.064 0.000 0.746 850 E HN 0.431 nan 8.360 nan 0.000 0.450 851 L N 0.626 121.877 121.223 0.047 0.000 1.990 851 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 851 L C 2.750 179.635 176.870 0.026 0.000 1.072 851 L CA 1.549 56.404 54.840 0.025 0.000 0.755 851 L CB -0.459 41.607 42.059 0.013 0.000 0.889 851 L HN 0.110 nan 8.230 nan 0.000 0.432 852 S N -0.468 115.257 115.700 0.041 0.000 2.371 852 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 852 S C 1.855 176.451 174.600 -0.007 0.000 1.029 852 S CA 1.094 59.309 58.200 0.025 0.000 0.978 852 S CB -0.189 63.035 63.200 0.039 0.000 0.833 852 S HN 0.270 nan 8.310 nan 0.000 0.466 853 L N 1.712 122.919 121.223 -0.026 0.000 2.056 853 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 853 L C 2.229 179.046 176.870 -0.088 0.000 1.078 853 L CA 1.850 56.604 54.840 -0.143 0.000 0.749 853 L CB -0.694 41.101 42.059 -0.439 0.000 0.901 853 L HN 0.286 nan 8.230 nan 0.000 0.433 854 M N -0.537 119.039 119.600 -0.040 0.000 2.159 854 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 854 M C 2.414 178.703 176.300 -0.018 0.000 1.063 854 M CA 1.731 57.018 55.300 -0.022 0.000 1.110 854 M CB -1.693 30.909 32.600 0.002 0.000 1.374 854 M HN 0.450 nan 8.290 nan 0.000 0.411 855 A N 0.275 123.087 122.820 -0.013 0.000 1.902 855 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 855 A C 2.456 180.030 177.584 -0.017 0.000 1.181 855 A CA 2.154 54.185 52.037 -0.010 0.000 0.623 855 A CB -0.894 18.104 19.000 -0.004 0.000 0.818 855 A HN 0.480 nan 8.150 nan 0.000 0.443 856 A N -0.305 122.498 122.820 -0.028 0.000 1.902 856 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 856 A C 2.166 179.730 177.584 -0.033 0.000 1.181 856 A CA 1.530 53.547 52.037 -0.033 0.000 0.623 856 A CB -0.593 18.378 19.000 -0.047 0.000 0.818 856 A HN 0.472 nan 8.150 nan 0.000 0.443 857 L N -0.903 120.296 121.223 -0.040 0.000 2.093 857 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 857 L C 3.054 179.911 176.870 -0.022 0.000 1.085 857 L CA 0.946 55.765 54.840 -0.035 0.000 0.755 857 L CB -0.494 41.541 42.059 -0.041 0.000 0.904 857 L HN 0.421 nan 8.230 nan 0.000 0.435 858 A N 0.036 122.846 122.820 -0.017 0.000 1.898 858 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 858 A C 2.461 180.040 177.584 -0.008 0.000 1.181 858 A CA 1.611 53.643 52.037 -0.009 0.000 0.620 858 A CB -0.610 18.387 19.000 -0.005 0.000 0.819 858 A HN 0.373 nan 8.150 nan 0.000 0.442 859 A N -1.394 121.420 122.820 -0.010 0.000 2.067 859 A HA 0.435 4.755 4.320 -0.000 0.000 0.217 859 A C 1.637 179.215 177.584 -0.010 0.000 1.156 859 A CA 1.442 53.474 52.037 -0.008 0.000 0.683 859 A CB -1.131 17.864 19.000 -0.008 0.000 0.808 859 A HN 2.137 nan 8.150 nan 0.000 0.455 860 G N 0.000 108.792 108.800 -0.014 0.000 5.446 860 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 860 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925