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 2q6c_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVNA KHIPAYKLET LIETHERGVS DATA SEQUENCE IRRQLLSKKL SEPSSLQYLP YRDYNYSLVM GACCENVIGY MPIPVGVAGP DATA SEQUENCE LCLDEKEFQV PMATTEGCLV ASTNRGCRAI GLGGGASSRV LADGMTRGPV DATA SEQUENCE VRLPRACDSA EVKAWLETSE GFAVIKEAFD STSRFARLQK LHTSIAGRNL DATA SEQUENCE YIRFQSRSGD AMGMNMISKG TEKALSKLHE YFPEMQILAV SGNYCTDKKP DATA SEQUENCE AAINWIEGRG KSVVCEAVIP AKVVREVLKT TTEAMIEVNI NKNLVGSAMA DATA SEQUENCE GSIGGYNAHA ANIVTAIYIA CGQDAAQNVG SSNCITLMEA SGPTNEDLYI DATA SEQUENCE SCTMPSIEIG TVGGGTNLLP QQACLQMLGV QGACKDNPGE NARQLARIVC DATA SEQUENCE GTVMAGELSL MAALAAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 444 P HA 0.000 nan 4.420 nan 0.000 0.216 444 P C 0.000 177.331 177.300 0.051 0.000 1.155 444 P CA 0.000 63.118 63.100 0.030 0.000 0.800 444 P CB 0.000 31.717 31.700 0.028 0.000 0.726 445 N N -0.876 117.866 118.700 0.070 0.000 2.782 445 N HA 0.034 4.774 4.740 -0.000 0.000 0.244 445 N C 0.977 176.632 175.510 0.243 0.000 1.029 445 N CA 0.234 53.370 53.050 0.144 0.000 0.999 445 N CB 0.120 38.640 38.487 0.055 0.000 1.634 445 N HN 0.321 nan 8.380 nan 0.000 0.478 446 E N 1.179 121.472 120.200 0.156 0.000 2.112 446 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 446 E C 1.282 177.900 176.600 0.031 0.000 0.979 446 E CA 0.715 57.181 56.400 0.110 0.000 0.814 446 E CB -0.096 29.648 29.700 0.073 0.000 0.762 446 E HN 0.474 nan 8.360 nan 0.000 0.460 447 E N 0.160 120.376 120.200 0.027 0.000 2.274 447 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 447 E C 1.716 178.315 176.600 -0.001 0.000 0.996 447 E CA 0.486 56.889 56.400 0.005 0.000 0.840 447 E CB 0.095 29.798 29.700 0.006 0.000 0.772 447 E HN 0.154 nan 8.360 nan 0.000 0.491 448 C N 0.180 119.487 119.300 0.011 0.000 2.440 448 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 448 C C 2.489 177.458 174.990 -0.034 0.000 1.295 448 C CA 0.275 59.296 59.018 0.005 0.000 1.738 448 C CB -0.783 26.975 27.740 0.031 0.000 1.987 448 C HN 0.453 nan 8.230 nan 0.000 0.492 449 L N 0.278 121.448 121.223 -0.088 0.000 2.093 449 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 449 L C 2.875 179.698 176.870 -0.078 0.000 1.085 449 L CA 1.293 56.052 54.840 -0.135 0.000 0.755 449 L CB -0.614 41.295 42.059 -0.250 0.000 0.904 449 L HN 0.443 nan 8.230 nan 0.000 0.435 450 Q N -0.089 119.678 119.800 -0.056 0.000 2.079 450 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 450 Q C 2.308 178.290 176.000 -0.031 0.000 0.974 450 Q CA 1.471 57.249 55.803 -0.041 0.000 0.840 450 Q CB -0.119 28.597 28.738 -0.036 0.000 0.898 450 Q HN 0.562 nan 8.270 nan 0.000 0.430 451 I N 0.610 121.167 120.570 -0.022 0.000 2.493 451 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 451 I C 2.315 178.449 176.117 0.028 0.000 1.160 451 I CA 0.464 61.763 61.300 -0.001 0.000 1.445 451 I CB -0.114 37.899 38.000 0.020 0.000 1.086 451 I HN 0.119 nan 8.210 nan 0.000 0.433 452 L N 0.632 121.859 121.223 0.008 0.000 2.141 452 L HA -0.057 4.282 4.340 -0.000 0.000 0.209 452 L C 2.342 179.212 176.870 -0.001 0.000 1.094 452 L CA 1.576 56.419 54.840 0.004 0.000 0.763 452 L CB -0.494 41.551 42.059 -0.025 0.000 0.908 452 L HN 0.215 nan 8.230 nan 0.000 0.437 453 G N -0.726 108.067 108.800 -0.013 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 0.813 175.712 174.900 -0.001 0.000 1.130 453 G CA -0.040 45.053 45.100 -0.013 0.000 0.784 453 G HN 0.396 nan 8.290 nan 0.000 0.543 459 A N -0.284 122.552 122.820 0.027 0.000 2.119 459 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 459 A C 1.960 179.521 177.584 -0.039 0.000 1.152 459 A CA 2.040 54.078 52.037 0.002 0.000 0.708 459 A CB -0.328 18.658 19.000 -0.024 0.000 0.805 459 A HN 0.441 nan 8.150 nan 0.000 0.460 460 K N -0.917 119.401 120.400 -0.136 0.000 2.148 460 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 460 K C 1.155 177.588 176.600 -0.277 0.000 1.050 460 K CA 1.293 57.420 56.287 -0.266 0.000 0.942 460 K CB -0.229 32.004 32.500 -0.445 0.000 0.724 460 K HN 0.549 nan 8.250 nan 0.000 0.446 461 F N 1.102 121.049 119.950 -0.005 0.000 2.456 461 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 461 F C 0.806 176.603 175.800 -0.005 0.000 1.104 461 F CA 0.024 58.022 58.000 -0.004 0.000 1.435 461 F CB 0.097 39.094 39.000 -0.005 0.000 1.078 461 F HN -0.147 nan 8.300 nan 0.000 0.546 462 L N 0.492 121.796 121.223 0.135 0.000 2.371 462 L HA 0.242 4.581 4.340 -0.000 0.000 0.272 462 L C 0.840 177.732 176.870 0.036 0.000 1.124 462 L CA -0.753 54.132 54.840 0.074 0.000 0.816 462 L CB 0.948 43.037 42.059 0.050 0.000 1.129 462 L HN 0.019 nan 8.230 nan 0.000 0.448 463 S N 0.161 115.880 115.700 0.032 0.000 2.661 463 S HA 0.151 4.621 4.470 -0.000 0.000 0.265 463 S C 0.479 175.083 174.600 0.007 0.000 1.225 463 S CA -0.617 57.593 58.200 0.017 0.000 0.986 463 S CB 1.231 64.443 63.200 0.020 0.000 1.008 463 S HN 0.607 nan 8.310 nan 0.000 0.565 464 D N 1.057 121.459 120.400 0.003 0.000 2.097 464 D HA 0.044 4.684 4.640 -0.000 0.000 0.197 464 D C 2.162 178.459 176.300 -0.005 0.000 0.984 464 D CA 1.872 55.869 54.000 -0.004 0.000 0.826 464 D CB -0.806 39.992 40.800 -0.003 0.000 0.973 464 D HN 0.685 nan 8.370 nan 0.000 0.460 465 A N 0.492 123.312 122.820 -0.001 0.000 2.015 465 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 465 A C 1.974 179.559 177.584 0.003 0.000 1.163 465 A CA 1.272 53.308 52.037 -0.001 0.000 0.646 465 A CB -0.387 18.614 19.000 0.001 0.000 0.806 465 A HN 0.195 nan 8.150 nan 0.000 0.448 466 E N -0.505 119.700 120.200 0.009 0.000 2.112 466 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 466 E C 1.706 178.315 176.600 0.015 0.000 0.979 466 E CA 0.925 57.334 56.400 0.016 0.000 0.814 466 E CB -0.158 29.557 29.700 0.024 0.000 0.762 466 E HN 0.703 nan 8.360 nan 0.000 0.460 467 I N 0.757 121.329 120.570 0.004 0.000 2.439 467 I HA -0.191 3.978 4.170 -0.000 0.000 0.251 467 I C 2.069 178.180 176.117 -0.010 0.000 1.139 467 I CA 0.794 62.091 61.300 -0.005 0.000 1.438 467 I CB -0.013 37.978 38.000 -0.015 0.000 1.085 467 I HN 0.079 nan 8.210 nan 0.000 0.427 468 I N 0.135 120.698 120.570 -0.012 0.000 2.546 468 I HA -0.228 3.941 4.170 -0.000 0.000 0.255 468 I C 2.554 178.665 176.117 -0.010 0.000 1.163 468 I CA 0.988 62.278 61.300 -0.017 0.000 1.457 468 I CB -0.297 37.691 38.000 -0.020 0.000 1.092 468 I HN 0.310 nan 8.210 nan 0.000 0.434 469 Q N 0.665 120.464 119.800 -0.001 0.000 2.297 469 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 469 Q C 2.086 178.095 176.000 0.014 0.000 0.962 469 Q CA 1.028 56.832 55.803 0.002 0.000 0.879 469 Q CB 0.231 28.974 28.738 0.007 0.000 0.947 469 Q HN 0.390 nan 8.270 nan 0.000 0.462 470 L N -0.522 120.719 121.223 0.030 0.000 2.313 470 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 470 L C 2.019 178.906 176.870 0.028 0.000 1.119 470 L CA 0.764 55.641 54.840 0.061 0.000 0.809 470 L CB -0.137 41.950 42.059 0.047 0.000 0.933 470 L HN 0.015 nan 8.230 nan 0.000 0.449 471 V N -0.974 118.938 119.914 -0.003 0.000 2.331 471 V HA -0.159 3.961 4.120 -0.000 0.000 0.242 471 V C 1.961 178.046 176.094 -0.015 0.000 1.034 471 V CA 1.532 63.822 62.300 -0.017 0.000 1.027 471 V CB -0.639 31.169 31.823 -0.026 0.000 0.667 471 V HN 0.414 nan 8.190 nan 0.000 0.457 472 N N 0.877 119.567 118.700 -0.016 0.000 2.004 472 N HA -0.057 4.683 4.740 -0.000 0.000 0.196 472 N C 0.959 176.452 175.510 -0.029 0.000 1.064 472 N CA 1.305 54.343 53.050 -0.021 0.000 0.855 472 N CB -0.389 38.086 38.487 -0.021 0.000 1.056 472 N HN 0.451 nan 8.380 nan 0.000 0.423 473 A N 1.432 124.228 122.820 -0.041 0.000 2.475 473 A HA 0.042 4.362 4.320 -0.000 0.000 0.293 473 A C -0.309 177.226 177.584 -0.081 0.000 1.252 473 A CA -0.080 51.912 52.037 -0.075 0.000 0.920 473 A CB 0.047 18.983 19.000 -0.108 0.000 1.125 473 A HN 0.131 nan 8.150 nan 0.000 0.528 474 K N 2.523 122.887 120.400 -0.060 0.000 2.320 474 K HA -0.057 4.263 4.320 -0.000 0.000 0.273 474 K C 0.065 176.666 176.600 0.001 0.000 1.146 474 K CA 0.464 56.738 56.287 -0.022 0.000 1.144 474 K CB 0.000 32.493 32.500 -0.013 0.000 0.878 474 K HN 0.814 nan 8.250 nan 0.000 0.458 475 H N 0.948 120.001 119.070 -0.029 0.000 2.179 475 H HA 0.345 4.901 4.556 0.000 0.000 0.246 475 H C -0.069 175.234 175.328 -0.042 0.000 0.904 475 H CA 0.211 56.242 56.048 -0.030 0.000 1.113 475 H CB 0.751 30.496 29.762 -0.028 0.000 1.396 475 H HN 0.508 nan 8.280 nan 0.000 0.484 476 I N 2.604 123.214 120.570 0.068 0.000 2.582 476 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 476 I C -2.405 173.646 176.117 -0.110 0.000 1.066 476 I CA -2.387 58.882 61.300 -0.051 0.000 1.053 476 I CB 2.460 40.406 38.000 -0.089 0.000 1.241 476 I HN 0.015 nan 8.210 nan 0.000 0.421 477 P HA 0.136 nan 4.420 nan 0.000 0.272 477 P C -0.073 177.031 177.300 -0.327 0.000 1.254 477 P CA -0.226 62.713 63.100 -0.267 0.000 0.795 477 P CB 0.770 32.232 31.700 -0.397 0.000 1.022 478 A N 0.228 122.930 122.820 -0.197 0.000 2.072 478 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 478 A C 2.015 179.546 177.584 -0.089 0.000 1.156 478 A CA 0.827 52.798 52.037 -0.110 0.000 0.701 478 A CB -1.519 17.468 19.000 -0.022 0.000 0.816 478 A HN 0.686 nan 8.150 nan 0.000 0.458 479 Y N -0.399 119.900 120.300 -0.003 0.000 2.352 479 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 479 Y C 0.613 176.510 175.900 -0.005 0.000 1.136 479 Y CA 0.465 58.563 58.100 -0.003 0.000 1.227 479 Y CB -0.296 38.164 38.460 0.000 0.000 0.991 479 Y HN -0.043 nan 8.280 nan 0.000 0.545 480 K N 1.844 122.068 120.400 -0.295 0.000 2.183 480 K HA 0.269 4.589 4.320 -0.000 0.000 0.272 480 K C -0.342 176.198 176.600 -0.100 0.000 1.113 480 K CA 0.098 56.299 56.287 -0.144 0.000 0.949 480 K CB 0.634 32.990 32.500 -0.241 0.000 1.365 480 K HN 0.499 nan 8.250 nan 0.000 0.420 481 L N 0.872 122.071 121.223 -0.040 0.000 3.122 481 L HA -0.014 4.326 4.340 -0.000 0.000 0.296 481 L C 1.889 178.735 176.870 -0.041 0.000 1.040 481 L CA 0.223 55.036 54.840 -0.046 0.000 1.164 481 L CB 0.358 42.391 42.059 -0.043 0.000 1.990 481 L HN 0.360 nan 8.230 nan 0.000 0.579 482 E N 0.393 120.581 120.200 -0.020 0.000 2.028 482 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 482 E C 1.899 178.465 176.600 -0.057 0.000 0.988 482 E CA 2.450 58.832 56.400 -0.030 0.000 0.799 482 E CB 0.105 29.809 29.700 0.007 0.000 0.755 482 E HN 0.490 nan 8.360 nan 0.000 0.447 483 T N -1.312 113.224 114.554 -0.031 0.000 2.896 483 T HA -0.077 4.272 4.350 -0.000 0.000 0.263 483 T C 1.859 176.530 174.700 -0.048 0.000 1.050 483 T CA 0.846 62.924 62.100 -0.036 0.000 1.140 483 T CB -0.355 68.509 68.868 -0.007 0.000 0.877 483 T HN 0.023 nan 8.240 nan 0.000 0.457 484 L N 0.873 122.070 121.223 -0.043 0.000 1.989 484 L HA 0.207 4.547 4.340 -0.000 0.000 0.211 484 L C 1.328 178.167 176.870 -0.051 0.000 1.071 484 L CA 1.278 56.092 54.840 -0.043 0.000 0.749 484 L CB -0.738 41.293 42.059 -0.046 0.000 0.890 484 L HN 0.347 nan 8.230 nan 0.000 0.431 485 I N -0.640 119.891 120.570 -0.066 0.000 2.638 485 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 485 I C 1.425 177.485 176.117 -0.095 0.000 1.088 485 I CA -0.127 61.129 61.300 -0.072 0.000 1.397 485 I CB 0.980 38.937 38.000 -0.072 0.000 1.414 485 I HN 0.091 nan 8.210 nan 0.000 0.566 486 E N 2.169 122.321 120.200 -0.080 0.000 2.001 486 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 486 E C 0.604 177.142 176.600 -0.103 0.000 0.994 486 E CA 1.349 57.701 56.400 -0.080 0.000 0.815 486 E CB -0.103 29.561 29.700 -0.060 0.000 0.770 486 E HN 0.801 nan 8.360 nan 0.000 0.453 487 T N -1.475 113.045 114.554 -0.058 0.000 2.910 487 T HA 0.146 4.496 4.350 -0.000 0.000 0.293 487 T C 0.439 175.122 174.700 -0.029 0.000 1.015 487 T CA -0.391 61.711 62.100 0.004 0.000 1.094 487 T CB 0.919 69.821 68.868 0.057 0.000 0.968 487 T HN 0.073 nan 8.240 nan 0.000 0.521 488 H N 0.295 119.395 119.070 0.050 0.000 2.389 488 H HA 0.052 4.607 4.556 -0.000 0.000 0.299 488 H C 2.201 177.522 175.328 -0.012 0.000 1.081 488 H CA 1.784 57.855 56.048 0.039 0.000 1.345 488 H CB 0.053 29.889 29.762 0.123 0.000 1.393 488 H HN 0.874 nan 8.280 nan 0.000 0.520 489 E N 0.769 121.096 120.200 0.212 0.000 2.150 489 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 489 E C 2.299 178.979 176.600 0.134 0.000 0.985 489 E CA 0.463 56.980 56.400 0.196 0.000 0.814 489 E CB 0.178 30.050 29.700 0.287 0.000 0.752 489 E HN 0.245 nan 8.360 nan 0.000 0.466 490 R N -0.131 120.419 120.500 0.083 0.000 2.115 490 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 490 R C 2.198 178.489 176.300 -0.015 0.000 1.100 490 R CA 1.193 57.319 56.100 0.044 0.000 0.980 490 R CB -0.376 29.935 30.300 0.019 0.000 0.875 490 R HN 0.271 nan 8.270 nan 0.000 0.445 491 G N 0.050 108.823 108.800 -0.045 0.000 2.422 491 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 491 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 491 G C 1.392 176.226 174.900 -0.110 0.000 1.146 491 G CA 0.649 45.702 45.100 -0.078 0.000 0.769 491 G HN 0.205 nan 8.290 nan 0.000 0.547 492 V N 0.670 120.494 119.914 -0.150 0.000 2.453 492 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 492 V C 2.986 178.925 176.094 -0.259 0.000 1.048 492 V CA 2.047 64.214 62.300 -0.222 0.000 1.049 492 V CB -0.029 31.594 31.823 -0.334 0.000 0.672 492 V HN 0.487 nan 8.190 nan 0.000 0.457 493 S N -0.172 115.409 115.700 -0.199 0.000 2.368 493 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 493 S C 1.889 176.382 174.600 -0.178 0.000 1.029 493 S CA 1.425 59.470 58.200 -0.259 0.000 0.988 493 S CB -0.259 62.927 63.200 -0.022 0.000 0.838 493 S HN 0.406 nan 8.310 nan 0.000 0.462 494 I N 1.532 122.035 120.570 -0.111 0.000 2.315 494 I HA 0.034 4.204 4.170 -0.000 0.000 0.248 494 I C 2.547 178.607 176.117 -0.095 0.000 1.117 494 I CA 1.052 62.301 61.300 -0.085 0.000 1.404 494 I CB -0.385 37.579 38.000 -0.061 0.000 1.071 494 I HN 0.251 nan 8.210 nan 0.000 0.419 495 R N 0.290 120.724 120.500 -0.110 0.000 2.115 495 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 495 R C 2.361 178.593 176.300 -0.113 0.000 1.111 495 R CA 1.197 57.238 56.100 -0.098 0.000 0.976 495 R CB -0.044 30.200 30.300 -0.093 0.000 0.870 495 R HN 0.207 nan 8.270 nan 0.000 0.445 496 R N -0.304 120.095 120.500 -0.168 0.000 2.090 496 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 496 R C 2.375 178.595 176.300 -0.133 0.000 1.110 496 R CA 1.630 57.621 56.100 -0.181 0.000 0.973 496 R CB -0.063 30.050 30.300 -0.311 0.000 0.869 496 R HN 0.360 nan 8.270 nan 0.000 0.440 497 Q N 0.323 120.050 119.800 -0.121 0.000 2.079 497 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 497 Q C 2.158 178.120 176.000 -0.062 0.000 0.974 497 Q CA 1.102 56.855 55.803 -0.083 0.000 0.840 497 Q CB -0.011 28.686 28.738 -0.069 0.000 0.898 497 Q HN 0.325 nan 8.270 nan 0.000 0.430 498 L N 0.246 121.433 121.223 -0.061 0.000 2.083 498 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 498 L C 2.317 179.161 176.870 -0.042 0.000 1.083 498 L CA 0.559 55.371 54.840 -0.046 0.000 0.752 498 L CB -0.338 41.694 42.059 -0.044 0.000 0.899 498 L HN 0.266 nan 8.230 nan 0.000 0.433 499 L N -1.276 119.916 121.223 -0.051 0.000 2.141 499 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 499 L C 2.570 179.415 176.870 -0.041 0.000 1.094 499 L CA 1.546 56.360 54.840 -0.044 0.000 0.763 499 L CB -0.471 41.557 42.059 -0.052 0.000 0.908 499 L HN 0.060 nan 8.230 nan 0.000 0.437 500 S N -0.552 115.119 115.700 -0.049 0.000 2.382 500 S HA -0.191 4.278 4.470 -0.000 0.000 0.228 500 S C 1.911 176.492 174.600 -0.032 0.000 1.027 500 S CA 1.482 59.656 58.200 -0.043 0.000 0.991 500 S CB -0.159 63.011 63.200 -0.050 0.000 0.823 500 S HN 0.546 nan 8.310 nan 0.000 0.469 501 K N 0.320 120.702 120.400 -0.030 0.000 2.432 501 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 501 K C 1.842 178.431 176.600 -0.018 0.000 1.038 501 K CA 0.670 56.943 56.287 -0.023 0.000 0.986 501 K CB 0.084 32.570 32.500 -0.022 0.000 0.782 501 K HN 0.262 nan 8.250 nan 0.000 0.485 502 K N 0.399 120.788 120.400 -0.019 0.000 2.314 502 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 502 K C 0.295 176.887 176.600 -0.012 0.000 1.045 502 K CA 0.232 56.511 56.287 -0.014 0.000 0.988 502 K CB 0.206 32.697 32.500 -0.014 0.000 0.783 502 K HN 0.019 nan 8.250 nan 0.000 0.484 503 L N 1.354 122.568 121.223 -0.015 0.000 2.371 503 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 503 L C 1.718 178.582 176.870 -0.010 0.000 1.124 503 L CA -0.365 54.468 54.840 -0.012 0.000 0.816 503 L CB 1.342 43.392 42.059 -0.015 0.000 1.129 503 L HN 0.123 nan 8.230 nan 0.000 0.448 504 S N 0.948 116.644 115.700 -0.007 0.000 2.423 504 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 504 S C 0.665 175.262 174.600 -0.005 0.000 1.014 504 S CA 0.733 58.930 58.200 -0.005 0.000 0.965 504 S CB -0.092 63.107 63.200 -0.003 0.000 0.785 504 S HN 0.707 nan 8.310 nan 0.000 0.495 505 E N 1.289 121.486 120.200 -0.005 0.000 2.331 505 E HA 0.417 4.767 4.350 -0.000 0.000 0.243 505 E C -2.360 174.234 176.600 -0.010 0.000 0.925 505 E CA -2.387 54.010 56.400 -0.005 0.000 0.760 505 E CB 1.527 31.227 29.700 0.001 0.000 1.254 505 E HN 0.079 nan 8.360 nan 0.000 0.419 506 P HA -0.170 nan 4.420 nan 0.000 0.221 506 P C 0.833 178.115 177.300 -0.030 0.000 1.145 506 P CA 1.033 64.119 63.100 -0.024 0.000 0.795 506 P CB 0.172 31.857 31.700 -0.024 0.000 0.775 507 S N -2.432 113.254 115.700 -0.025 0.000 2.660 507 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 507 S C 1.692 176.276 174.600 -0.026 0.000 0.963 507 S CA 0.271 58.451 58.200 -0.034 0.000 0.932 507 S CB -1.040 62.145 63.200 -0.025 0.000 0.775 507 S HN -0.007 nan 8.310 nan 0.000 0.531 508 S N 2.202 117.893 115.700 -0.014 0.000 2.382 508 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 508 S C 1.507 176.105 174.600 -0.004 0.000 1.027 508 S CA 1.115 59.316 58.200 0.003 0.000 0.991 508 S CB -0.448 62.752 63.200 -0.001 0.000 0.823 508 S HN 0.576 nan 8.310 nan 0.000 0.469 509 L N 1.451 122.655 121.223 -0.033 0.000 2.610 509 L HA 0.030 4.370 4.340 -0.000 0.000 0.232 509 L C 2.434 179.266 176.870 -0.064 0.000 1.149 509 L CA 0.278 55.092 54.840 -0.044 0.000 0.872 509 L CB -0.505 41.512 42.059 -0.069 0.000 0.992 509 L HN 0.319 nan 8.230 nan 0.000 0.447 510 Q N 0.082 119.813 119.800 -0.116 0.000 2.096 510 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 510 Q C 1.358 177.160 176.000 -0.329 0.000 0.993 510 Q CA 2.139 57.777 55.803 -0.276 0.000 0.862 510 Q CB -0.158 28.303 28.738 -0.461 0.000 0.915 510 Q HN 0.595 nan 8.270 nan 0.000 0.416 511 Y N -0.813 119.485 120.300 -0.004 0.000 2.458 511 Y HA 0.143 4.693 4.550 -0.000 0.000 0.256 511 Y C 0.239 176.114 175.900 -0.041 0.000 1.159 511 Y CA -0.780 57.311 58.100 -0.015 0.000 1.261 511 Y CB 0.681 39.133 38.460 -0.013 0.000 1.119 511 Y HN 0.070 nan 8.280 nan 0.000 0.524 512 L N 4.896 126.152 121.223 0.056 0.000 2.407 512 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 512 L C -2.375 174.460 176.870 -0.057 0.000 1.110 512 L CA -2.177 52.648 54.840 -0.025 0.000 0.863 512 L CB 0.051 42.092 42.059 -0.029 0.000 1.207 512 L HN -0.152 nan 8.230 nan 0.000 0.454 513 P HA 0.170 nan 4.420 nan 0.000 0.276 513 P C -0.996 176.150 177.300 -0.257 0.000 1.252 513 P CA 0.123 63.061 63.100 -0.270 0.000 0.802 513 P CB 0.936 32.331 31.700 -0.509 0.000 1.035 514 Y N -1.899 118.341 120.300 -0.100 0.000 2.493 514 Y HA 0.401 4.951 4.550 -0.000 0.000 0.295 514 Y C 0.534 176.696 175.900 0.436 0.000 0.999 514 Y CA -0.611 57.620 58.100 0.218 0.000 1.010 514 Y CB -0.203 38.350 38.460 0.156 0.000 1.402 514 Y HN -0.007 nan 8.280 nan 0.000 0.586 515 R N 2.905 123.119 120.500 -0.476 0.000 2.694 515 R HA 0.138 4.478 4.340 -0.000 0.000 0.268 515 R C -0.244 176.085 176.300 0.048 0.000 1.061 515 R CA 1.103 57.009 56.100 -0.324 0.000 1.133 515 R CB -0.002 30.038 30.300 -0.434 0.000 1.020 515 R HN 0.378 nan 8.270 nan 0.000 0.475 516 D N -0.616 119.820 120.400 0.060 0.000 3.059 516 D HA -0.275 4.365 4.640 -0.000 0.000 0.220 516 D C -0.753 175.561 176.300 0.023 0.000 1.169 516 D CA 1.212 55.238 54.000 0.044 0.000 0.902 516 D CB -1.515 39.296 40.800 0.018 0.000 1.116 516 D HN 0.440 nan 8.370 nan 0.000 0.417 517 Y N 1.350 121.586 120.300 -0.108 0.000 2.334 517 Y HA 0.391 4.940 4.550 -0.000 0.000 0.328 517 Y C 0.490 176.115 175.900 -0.458 0.000 1.130 517 Y CA -1.213 56.655 58.100 -0.386 0.000 1.163 517 Y CB 0.901 39.005 38.460 -0.593 0.000 1.207 517 Y HN -0.220 nan 8.280 nan 0.000 0.471 518 N N 4.721 122.699 118.700 -1.203 0.000 2.549 518 N HA -0.002 4.738 4.740 -0.000 0.000 0.267 518 N C -0.455 174.609 175.510 -0.744 0.000 1.182 518 N CA 0.439 53.019 53.050 -0.784 0.000 1.019 518 N CB -0.480 37.631 38.487 -0.628 0.000 1.380 518 N HN 0.700 nan 8.380 nan 0.000 0.505 519 Y N 0.429 120.617 120.300 -0.186 0.000 2.561 519 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 519 Y C 2.432 178.196 175.900 -0.227 0.000 1.141 519 Y CA 0.570 58.656 58.100 -0.025 0.000 1.303 519 Y CB 0.063 38.615 38.460 0.153 0.000 1.015 519 Y HN 0.569 nan 8.280 nan 0.000 0.547 520 S N 0.230 115.754 115.700 -0.294 0.000 2.383 520 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 520 S C 1.624 176.114 174.600 -0.184 0.000 1.030 520 S CA 1.349 59.289 58.200 -0.433 0.000 1.002 520 S CB -0.759 62.250 63.200 -0.318 0.000 0.829 520 S HN 0.554 nan 8.310 nan 0.000 0.467 521 L N 0.596 121.742 121.223 -0.128 0.000 2.509 521 L HA 0.202 4.542 4.340 -0.000 0.000 0.222 521 L C 2.175 179.050 176.870 0.008 0.000 1.123 521 L CA 0.060 54.863 54.840 -0.061 0.000 0.856 521 L CB -0.100 41.909 42.059 -0.084 0.000 0.985 521 L HN 0.230 nan 8.230 nan 0.000 0.456 522 V N -1.289 118.662 119.914 0.061 0.000 2.575 522 V HA 0.029 4.149 4.120 -0.000 0.000 0.242 522 V C 1.244 177.428 176.094 0.150 0.000 1.045 522 V CA 0.552 62.941 62.300 0.147 0.000 1.065 522 V CB -0.118 31.878 31.823 0.289 0.000 0.717 522 V HN 0.209 nan 8.190 nan 0.000 0.467 523 M N 0.795 120.497 119.600 0.170 0.000 2.238 523 M HA 0.336 4.815 4.480 -0.000 0.000 0.350 523 M C 1.340 177.716 176.300 0.126 0.000 1.321 523 M CA 0.514 55.920 55.300 0.176 0.000 1.097 523 M CB -1.048 31.716 32.600 0.274 0.000 1.713 523 M HN 0.425 nan 8.290 nan 0.000 0.455 524 G N 2.328 111.189 108.800 0.102 0.000 2.198 524 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 524 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 524 G C 0.486 175.424 174.900 0.062 0.000 1.025 524 G CA 0.780 45.925 45.100 0.077 0.000 0.769 524 G HN 1.111 nan 8.290 nan 0.000 0.507 525 A N -2.913 119.946 122.820 0.065 0.000 1.535 525 A HA 0.460 4.780 4.320 -0.000 0.000 0.215 525 A C 1.671 179.287 177.584 0.053 0.000 1.813 525 A CA 1.595 53.663 52.037 0.051 0.000 1.373 525 A CB -0.204 18.823 19.000 0.045 0.000 1.304 525 A HN 0.936 nan 8.150 nan 0.000 0.391 526 C N -1.002 118.339 119.300 0.068 0.000 3.449 526 C HA 0.607 5.067 4.460 -0.000 0.000 0.404 526 C C 0.569 175.605 174.990 0.077 0.000 1.383 526 C CA -0.020 59.039 59.018 0.069 0.000 1.936 526 C CB -0.354 27.431 27.740 0.076 0.000 2.738 526 C HN 0.687 nan 8.230 nan 0.000 0.663 527 C N 0.990 120.345 119.300 0.092 0.000 3.239 527 C HA 0.645 5.105 4.460 -0.000 0.000 0.329 527 C C -1.847 173.196 174.990 0.088 0.000 1.252 527 C CA -0.225 58.848 59.018 0.091 0.000 1.323 527 C CB 1.225 29.033 27.740 0.113 0.000 1.663 527 C HN 0.521 nan 8.230 nan 0.000 0.487 528 E N 1.690 121.932 120.200 0.070 0.000 2.359 528 E HA 0.536 4.886 4.350 -0.000 0.000 0.266 528 E C -0.398 176.231 176.600 0.048 0.000 0.920 528 E CA -0.434 56.001 56.400 0.059 0.000 0.788 528 E CB 0.635 30.364 29.700 0.048 0.000 1.279 528 E HN 0.599 nan 8.360 nan 0.000 0.438 529 N N -0.574 118.147 118.700 0.035 0.000 2.714 529 N HA -0.145 4.594 4.740 -0.000 0.000 0.252 529 N C -0.994 174.522 175.510 0.011 0.000 1.014 529 N CA 0.451 53.511 53.050 0.017 0.000 0.735 529 N CB -1.623 36.874 38.487 0.017 0.000 0.924 529 N HN 0.191 nan 8.380 nan 0.000 0.540 530 V N 1.353 121.277 119.914 0.016 0.000 2.479 530 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 530 V C 1.883 177.960 176.094 -0.029 0.000 1.031 530 V CA 0.073 62.390 62.300 0.029 0.000 1.038 530 V CB 0.560 32.428 31.823 0.075 0.000 0.981 530 V HN 0.397 nan 8.190 nan 0.000 0.478 531 I N 1.890 122.455 120.570 -0.008 0.000 3.974 531 I HA 0.768 4.938 4.170 -0.000 0.000 0.334 531 I C 0.741 176.851 176.117 -0.010 0.000 1.437 531 I CA 0.290 61.555 61.300 -0.058 0.000 1.113 531 I CB 0.271 38.233 38.000 -0.062 0.000 1.063 531 I HN 0.720 nan 8.210 nan 0.000 0.400 532 G N 1.480 110.350 108.800 0.118 0.000 2.291 532 G HA2 0.137 4.097 3.960 -0.000 0.000 0.249 532 G HA3 0.137 4.097 3.960 -0.000 0.000 0.249 532 G C -1.704 173.314 174.900 0.197 0.000 1.340 532 G CA -0.272 44.961 45.100 0.221 0.000 1.017 532 G HN 0.460 nan 8.290 nan 0.000 0.470 533 Y N -2.373 117.927 120.300 0.000 0.000 2.615 533 Y HA 0.882 5.432 4.550 0.000 0.000 0.341 533 Y C -0.595 175.263 175.900 -0.070 0.000 1.089 533 Y CA -1.881 56.134 58.100 -0.143 0.000 1.049 533 Y CB 1.976 40.157 38.460 -0.464 0.000 1.296 533 Y HN 0.794 nan 8.280 nan 0.000 0.470 534 M N 4.643 124.319 119.600 0.127 0.000 2.043 534 M HA 0.538 5.017 4.480 -0.000 0.000 0.322 534 M C -2.966 173.424 176.300 0.151 0.000 0.962 534 M CA -3.081 52.264 55.300 0.074 0.000 0.927 534 M CB 0.954 33.580 32.600 0.044 0.000 1.466 534 M HN 0.505 nan 8.290 nan 0.000 0.412 535 P HA 0.266 nan 4.420 nan 0.000 0.276 535 P C -1.132 176.217 177.300 0.082 0.000 1.253 535 P CA -0.117 63.077 63.100 0.156 0.000 0.766 535 P CB 0.169 31.973 31.700 0.174 0.000 0.845 536 I N 5.444 126.053 120.570 0.066 0.000 2.339 536 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 536 I C -2.074 174.067 176.117 0.040 0.000 0.994 536 I CA -3.066 58.261 61.300 0.046 0.000 1.191 536 I CB 0.660 38.685 38.000 0.042 0.000 1.343 536 I HN 0.127 nan 8.210 nan 0.000 0.458 537 P HA 0.069 nan 4.420 nan 0.000 0.264 537 P C -0.531 176.785 177.300 0.027 0.000 1.183 537 P CA 0.066 63.183 63.100 0.028 0.000 0.763 537 P CB 0.583 32.296 31.700 0.022 0.000 0.807 538 V N 3.437 123.366 119.914 0.025 0.000 2.407 538 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 538 V C 0.785 176.892 176.094 0.022 0.000 1.018 538 V CA -0.339 61.975 62.300 0.024 0.000 0.842 538 V CB 1.441 33.278 31.823 0.023 0.000 0.996 538 V HN 0.757 nan 8.190 nan 0.000 0.426 539 G N 2.618 111.432 108.800 0.022 0.000 2.521 539 G HA2 0.646 4.606 3.960 -0.000 0.000 0.323 539 G HA3 0.646 4.606 3.960 -0.000 0.000 0.323 539 G C -1.169 173.744 174.900 0.023 0.000 1.211 539 G CA -0.655 44.458 45.100 0.021 0.000 0.979 539 G HN 0.634 nan 8.290 nan 0.000 0.490 540 V N -0.434 119.494 119.914 0.023 0.000 2.656 540 V HA 0.782 4.902 4.120 -0.000 0.000 0.307 540 V C -0.427 175.684 176.094 0.028 0.000 1.051 540 V CA -0.488 61.828 62.300 0.027 0.000 0.893 540 V CB 1.505 33.344 31.823 0.027 0.000 0.999 540 V HN 1.294 nan 8.190 nan 0.000 0.426 541 A N 4.559 127.398 122.820 0.033 0.000 2.319 541 A HA 1.024 5.344 4.320 -0.000 0.000 0.310 541 A C 0.049 177.658 177.584 0.043 0.000 1.152 541 A CA 0.239 52.296 52.037 0.033 0.000 0.783 541 A CB 1.233 20.251 19.000 0.030 0.000 1.184 541 A HN 2.019 nan 8.150 nan 0.000 0.474 542 G N 1.784 110.608 108.800 0.040 0.000 2.315 542 G HA2 0.566 4.526 3.960 -0.000 0.000 0.294 542 G HA3 0.566 4.526 3.960 -0.000 0.000 0.294 542 G C -3.448 171.471 174.900 0.033 0.000 1.300 542 G CA -0.554 44.574 45.100 0.048 0.000 0.843 542 G HN 0.605 nan 8.290 nan 0.000 0.527 543 P HA 0.404 nan 4.420 nan 0.000 0.276 543 P C -0.608 176.728 177.300 0.061 0.000 1.230 543 P CA -0.338 62.787 63.100 0.041 0.000 0.776 543 P CB 1.684 33.391 31.700 0.012 0.000 0.888 544 L N 5.039 126.327 121.223 0.109 0.000 2.295 544 L HA 0.223 4.563 4.340 -0.000 0.000 0.288 544 L C -0.503 176.463 176.870 0.161 0.000 1.079 544 L CA -0.332 54.586 54.840 0.129 0.000 0.830 544 L CB -0.343 41.807 42.059 0.152 0.000 1.200 544 L HN 0.366 nan 8.230 nan 0.000 0.438 545 C N 6.395 125.751 119.300 0.095 0.000 2.383 545 C HA 0.503 4.963 4.460 -0.000 0.000 0.350 545 C C 0.007 175.061 174.990 0.106 0.000 1.173 545 C CA -0.620 58.442 59.018 0.074 0.000 1.645 545 C CB -1.090 26.671 27.740 0.035 0.000 2.221 545 C HN 0.690 nan 8.230 nan 0.000 0.528 546 L N 4.413 125.742 121.223 0.176 0.000 2.439 546 L HA 0.455 4.795 4.340 -0.000 0.000 0.270 546 L C -0.322 176.665 176.870 0.195 0.000 0.972 546 L CA 0.499 55.454 54.840 0.192 0.000 0.836 546 L CB 0.935 43.140 42.059 0.242 0.000 1.255 546 L HN 0.676 nan 8.230 nan 0.000 0.404 547 D N 4.511 124.978 120.400 0.112 0.000 2.689 547 D HA -0.223 4.417 4.640 -0.000 0.000 0.237 547 D C 0.212 176.552 176.300 0.067 0.000 1.148 547 D CA 1.262 55.315 54.000 0.089 0.000 0.656 547 D CB -0.405 40.457 40.800 0.104 0.000 1.050 547 D HN 0.970 nan 8.370 nan 0.000 0.426 548 E N -2.688 117.536 120.200 0.040 0.000 3.496 548 E HA -0.261 4.088 4.350 -0.000 0.000 0.300 548 E C 0.227 176.808 176.600 -0.032 0.000 0.877 548 E CA 1.194 57.599 56.400 0.007 0.000 1.050 548 E CB -0.777 28.927 29.700 0.007 0.000 1.532 548 E HN 0.533 nan 8.360 nan 0.000 0.447 549 K N 0.261 120.631 120.400 -0.052 0.000 2.346 549 K HA 0.555 4.874 4.320 -0.000 0.000 0.238 549 K C -0.387 176.044 176.600 -0.281 0.000 1.039 549 K CA -0.706 55.448 56.287 -0.222 0.000 0.861 549 K CB 1.557 33.831 32.500 -0.376 0.000 1.278 549 K HN -0.037 nan 8.250 nan 0.000 0.460 550 E N 1.140 121.062 120.200 -0.462 0.000 2.234 550 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 550 E C -1.357 174.942 176.600 -0.502 0.000 0.877 550 E CA -0.526 55.684 56.400 -0.316 0.000 0.758 550 E CB 1.499 31.105 29.700 -0.157 0.000 1.170 550 E HN 0.255 nan 8.360 nan 0.000 0.415 551 F N 1.235 121.185 119.950 0.000 0.000 2.532 551 F HA 0.263 4.790 4.527 -0.000 0.000 0.321 551 F C 0.279 176.080 175.800 0.002 0.000 1.089 551 F CA -1.037 56.964 58.000 0.001 0.000 0.926 551 F CB 1.803 40.804 39.000 0.001 0.000 1.168 551 F HN 0.113 nan 8.300 nan 0.000 0.459 552 Q N 3.095 123.003 119.800 0.181 0.000 2.398 552 Q HA 0.367 4.707 4.340 -0.000 0.000 0.251 552 Q C -0.805 175.259 176.000 0.107 0.000 0.999 552 Q CA -0.500 55.368 55.803 0.108 0.000 0.874 552 Q CB 1.994 30.770 28.738 0.063 0.000 1.215 552 Q HN 0.393 nan 8.270 nan 0.000 0.470 553 V N 5.882 125.847 119.914 0.085 0.000 2.385 553 V HA 0.272 4.392 4.120 -0.000 0.000 0.269 553 V C -1.954 174.164 176.094 0.040 0.000 1.043 553 V CA -1.587 60.747 62.300 0.056 0.000 0.906 553 V CB 1.013 32.858 31.823 0.037 0.000 0.995 553 V HN 0.541 nan 8.190 nan 0.000 0.467 554 P HA 0.429 nan 4.420 nan 0.000 0.285 554 P C -0.947 176.371 177.300 0.030 0.000 1.259 554 P CA -0.436 62.682 63.100 0.030 0.000 0.794 554 P CB 1.002 32.718 31.700 0.028 0.000 0.940 555 M N 2.215 121.832 119.600 0.029 0.000 2.124 555 M HA 0.449 4.929 4.480 -0.000 0.000 0.280 555 M C -0.502 175.815 176.300 0.029 0.000 0.954 555 M CA -0.646 54.672 55.300 0.029 0.000 0.958 555 M CB 2.416 35.030 32.600 0.024 0.000 1.611 555 M HN 0.273 nan 8.290 nan 0.000 0.449 556 A N 2.523 125.363 122.820 0.034 0.000 2.302 556 A HA 0.750 5.070 4.320 -0.000 0.000 0.295 556 A C -0.109 177.493 177.584 0.030 0.000 1.235 556 A CA -0.124 51.932 52.037 0.033 0.000 0.876 556 A CB 0.536 19.558 19.000 0.038 0.000 1.133 556 A HN 0.748 nan 8.150 nan 0.000 0.533 557 T N 0.237 114.807 114.554 0.026 0.000 2.840 557 T HA 0.521 4.871 4.350 -0.000 0.000 0.317 557 T C 0.411 175.123 174.700 0.020 0.000 1.401 557 T CA 0.338 62.452 62.100 0.023 0.000 1.028 557 T CB 1.321 70.202 68.868 0.022 0.000 1.317 557 T HN 1.003 nan 8.240 nan 0.000 0.495 558 T N -0.631 113.933 114.554 0.017 0.000 3.132 558 T HA 0.382 4.732 4.350 -0.000 0.000 0.274 558 T C 0.227 174.932 174.700 0.010 0.000 1.011 558 T CA -0.318 61.790 62.100 0.012 0.000 0.899 558 T CB -0.027 68.848 68.868 0.011 0.000 1.089 558 T HN 0.571 nan 8.240 nan 0.000 0.543 559 E N 1.532 121.739 120.200 0.012 0.000 2.130 559 E HA 0.514 4.864 4.350 -0.000 0.000 0.284 559 E C 0.629 177.235 176.600 0.010 0.000 1.018 559 E CA -0.742 55.665 56.400 0.011 0.000 0.817 559 E CB 0.428 30.137 29.700 0.016 0.000 1.078 559 E HN 0.474 nan 8.360 nan 0.000 0.396 560 G N 2.589 111.391 108.800 0.004 0.000 2.484 560 G HA2 0.055 4.015 3.960 -0.000 0.000 0.235 560 G HA3 0.055 4.015 3.960 -0.000 0.000 0.235 560 G C 0.544 175.445 174.900 0.002 0.000 1.282 560 G CA 0.029 45.131 45.100 0.003 0.000 0.857 560 G HN 0.960 nan 8.290 nan 0.000 0.571 561 C N 0.671 119.973 119.300 0.004 0.000 5.189 561 C HA -0.181 4.279 4.460 -0.000 0.000 0.253 561 C C 2.229 177.228 174.990 0.014 0.000 1.601 561 C CA 0.561 59.581 59.018 0.004 0.000 1.533 561 C CB -2.113 25.622 27.740 -0.008 0.000 2.164 561 C HN 0.809 nan 8.230 nan 0.000 0.604 562 L N 1.319 122.557 121.223 0.026 0.000 2.044 562 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 562 L C 2.265 179.167 176.870 0.053 0.000 1.075 562 L CA 2.462 57.334 54.840 0.053 0.000 0.747 562 L CB -0.593 41.501 42.059 0.058 0.000 0.903 562 L HN 0.299 nan 8.230 nan 0.000 0.435 563 V N 0.138 120.073 119.914 0.036 0.000 2.358 563 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 563 V C 2.797 178.909 176.094 0.029 0.000 1.047 563 V CA 1.417 63.736 62.300 0.031 0.000 1.035 563 V CB -1.291 30.547 31.823 0.025 0.000 0.658 563 V HN 0.571 nan 8.190 nan 0.000 0.452 564 A N -0.436 122.398 122.820 0.024 0.000 1.902 564 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 564 A C 2.574 180.172 177.584 0.023 0.000 1.181 564 A CA 2.248 54.297 52.037 0.020 0.000 0.623 564 A CB -0.773 18.235 19.000 0.013 0.000 0.818 564 A HN 0.496 nan 8.150 nan 0.000 0.443 565 S N -0.901 114.816 115.700 0.029 0.000 2.356 565 S HA -0.148 4.321 4.470 -0.000 0.000 0.223 565 S C 2.057 176.687 174.600 0.051 0.000 1.032 565 S CA 2.260 60.481 58.200 0.035 0.000 1.005 565 S CB -0.691 62.531 63.200 0.037 0.000 0.867 565 S HN 0.589 nan 8.310 nan 0.000 0.449 566 T N 1.801 116.392 114.554 0.061 0.000 2.788 566 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 566 T C 1.737 176.458 174.700 0.035 0.000 1.044 566 T CA 1.602 63.733 62.100 0.051 0.000 1.139 566 T CB -0.716 68.176 68.868 0.040 0.000 0.867 566 T HN 0.586 nan 8.240 nan 0.000 0.454 567 N N 0.860 119.579 118.700 0.031 0.000 2.166 567 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 567 N C 1.935 177.459 175.510 0.024 0.000 1.019 567 N CA 1.006 54.072 53.050 0.027 0.000 0.856 567 N CB -0.098 38.404 38.487 0.023 0.000 0.993 567 N HN 0.276 nan 8.380 nan 0.000 0.426 568 R N -0.623 119.891 120.500 0.023 0.000 2.092 568 R HA -0.018 4.321 4.340 -0.000 0.000 0.231 568 R C 2.102 178.415 176.300 0.020 0.000 1.119 568 R CA 1.433 57.545 56.100 0.019 0.000 0.970 568 R CB -0.578 29.732 30.300 0.016 0.000 0.864 568 R HN 0.329 nan 8.270 nan 0.000 0.440 569 G N 0.161 108.977 108.800 0.026 0.000 2.418 569 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 569 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 569 G C 1.526 176.438 174.900 0.020 0.000 1.158 569 G CA 0.942 46.056 45.100 0.024 0.000 0.771 569 G HN 0.417 nan 8.290 nan 0.000 0.545 570 C N -0.021 119.293 119.300 0.023 0.000 2.413 570 C HA 0.014 4.473 4.460 -0.000 0.000 0.276 570 C C 2.858 177.862 174.990 0.023 0.000 1.248 570 C CA 1.011 60.044 59.018 0.026 0.000 1.742 570 C CB -0.692 27.067 27.740 0.033 0.000 2.017 570 C HN 0.489 nan 8.230 nan 0.000 0.481 571 R N 1.787 122.299 120.500 0.020 0.000 2.091 571 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 571 R C 2.128 178.436 176.300 0.014 0.000 1.136 571 R CA 2.199 58.308 56.100 0.016 0.000 0.959 571 R CB -0.892 29.416 30.300 0.014 0.000 0.856 571 R HN 0.453 nan 8.270 nan 0.000 0.437 572 A N 0.257 123.085 122.820 0.013 0.000 1.902 572 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 572 A C 2.348 179.938 177.584 0.011 0.000 1.181 572 A CA 1.641 53.684 52.037 0.011 0.000 0.623 572 A CB -0.585 18.421 19.000 0.010 0.000 0.818 572 A HN 0.370 nan 8.150 nan 0.000 0.443 573 I N -0.357 120.219 120.570 0.011 0.000 2.286 573 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 573 I C 2.620 178.746 176.117 0.015 0.000 1.115 573 I CA 1.148 62.455 61.300 0.010 0.000 1.392 573 I CB -0.423 37.584 38.000 0.012 0.000 1.065 573 I HN 0.406 nan 8.210 nan 0.000 0.418 574 G N 0.595 109.405 108.800 0.017 0.000 2.403 574 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 574 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 574 G C 1.629 176.536 174.900 0.012 0.000 1.154 574 G CA 0.224 45.334 45.100 0.016 0.000 0.784 574 G HN 0.277 nan 8.290 nan 0.000 0.538 575 L N 0.760 121.990 121.223 0.012 0.000 2.478 575 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 575 L C 2.436 179.314 176.870 0.012 0.000 1.140 575 L CA 0.481 55.327 54.840 0.010 0.000 0.842 575 L CB 0.139 42.204 42.059 0.010 0.000 0.953 575 L HN 0.289 nan 8.230 nan 0.000 0.452 576 G N -1.387 107.421 108.800 0.014 0.000 3.523 576 G HA2 0.357 4.316 3.960 -0.000 0.000 0.270 576 G HA3 0.357 4.316 3.960 -0.000 0.000 0.270 576 G C 1.163 176.074 174.900 0.019 0.000 1.134 576 G CA 0.381 45.491 45.100 0.017 0.000 0.825 576 G HN 0.387 nan 8.290 nan 0.000 0.534 577 G N -1.271 107.539 108.800 0.017 0.000 2.176 577 G HA2 0.258 4.218 3.960 -0.000 0.000 0.253 577 G HA3 0.258 4.218 3.960 -0.000 0.000 0.253 577 G C 0.974 175.886 174.900 0.021 0.000 0.979 577 G CA 0.555 45.666 45.100 0.018 0.000 0.641 577 G HN 2.178 nan 8.290 nan 0.000 0.530 578 G N -1.284 107.529 108.800 0.021 0.000 2.712 578 G HA2 0.487 4.447 3.960 -0.000 0.000 0.683 578 G HA3 0.487 4.447 3.960 -0.000 0.000 0.683 578 G C 0.050 174.965 174.900 0.025 0.000 1.320 578 G CA 0.771 45.887 45.100 0.025 0.000 0.847 578 G HN 2.219 nan 8.290 nan 0.000 0.553 579 A N -0.244 122.594 122.820 0.030 0.000 2.311 579 A HA 0.964 5.284 4.320 -0.000 0.000 0.334 579 A C 0.363 177.967 177.584 0.033 0.000 1.139 579 A CA 0.462 52.512 52.037 0.021 0.000 0.830 579 A CB 1.599 20.606 19.000 0.011 0.000 1.234 579 A HN 1.936 nan 8.150 nan 0.000 0.483 580 S N 0.236 115.952 115.700 0.026 0.000 2.521 580 S HA 0.740 5.210 4.470 -0.000 0.000 0.295 580 S C -0.373 174.240 174.600 0.021 0.000 1.098 580 S CA -0.399 57.821 58.200 0.032 0.000 0.999 580 S CB 1.597 64.820 63.200 0.038 0.000 1.034 580 S HN 1.305 nan 8.310 nan 0.000 0.483 581 S N 2.575 118.288 115.700 0.020 0.000 2.599 581 S HA 0.823 5.293 4.470 -0.000 0.000 0.287 581 S C -1.336 173.268 174.600 0.007 0.000 1.105 581 S CA -1.101 57.104 58.200 0.007 0.000 0.899 581 S CB 1.560 64.757 63.200 -0.006 0.000 1.100 581 S HN 0.516 nan 8.310 nan 0.000 0.482 582 R N 0.920 121.420 120.500 -0.000 0.000 2.621 582 R HA 0.519 4.859 4.340 -0.000 0.000 0.284 582 R C -1.484 174.808 176.300 -0.012 0.000 0.998 582 R CA -0.734 55.364 56.100 -0.003 0.000 0.895 582 R CB 1.922 32.221 30.300 -0.001 0.000 1.195 582 R HN 0.628 nan 8.270 nan 0.000 0.450 583 V N 5.042 124.948 119.914 -0.013 0.000 2.432 583 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 583 V C 1.575 177.656 176.094 -0.021 0.000 1.046 583 V CA -0.053 62.236 62.300 -0.019 0.000 0.945 583 V CB 0.978 32.790 31.823 -0.018 0.000 0.992 583 V HN 0.633 nan 8.190 nan 0.000 0.471 584 L N 3.846 125.051 121.223 -0.030 0.000 2.298 584 L HA 0.514 4.854 4.340 -0.000 0.000 0.209 584 L C 0.935 177.781 176.870 -0.039 0.000 1.084 584 L CA 0.846 55.664 54.840 -0.037 0.000 0.816 584 L CB -0.019 42.009 42.059 -0.052 0.000 0.967 584 L HN 0.742 nan 8.230 nan 0.000 0.460 585 A N -0.924 121.873 122.820 -0.039 0.000 2.609 585 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 585 A C -1.928 175.640 177.584 -0.027 0.000 1.096 585 A CA -0.376 51.639 52.037 -0.036 0.000 0.684 585 A CB 1.913 20.882 19.000 -0.052 0.000 1.282 585 A HN -0.038 nan 8.150 nan 0.000 0.412 586 D N -0.657 119.732 120.400 -0.018 0.000 2.764 586 D HA 0.563 5.203 4.640 -0.000 0.000 0.227 586 D C -0.591 175.710 176.300 0.002 0.000 1.347 586 D CA 0.907 54.902 54.000 -0.009 0.000 0.953 586 D CB 1.639 42.434 40.800 -0.009 0.000 1.476 586 D HN 1.498 nan 8.370 nan 0.000 0.585 587 G N 2.557 111.362 108.800 0.008 0.000 1.824 587 G HA2 0.349 4.309 3.960 -0.000 0.000 0.294 587 G HA3 0.349 4.309 3.960 -0.000 0.000 0.294 587 G C -0.799 174.123 174.900 0.038 0.000 1.796 587 G CA -0.908 44.209 45.100 0.028 0.000 0.919 587 G HN 0.360 nan 8.290 nan 0.000 0.595 588 M N 2.562 122.197 119.600 0.059 0.000 2.245 588 M HA 0.674 5.153 4.480 -0.000 0.000 0.330 588 M C 0.841 177.206 176.300 0.107 0.000 1.098 588 M CA -0.073 55.271 55.300 0.074 0.000 1.172 588 M CB 0.723 33.370 32.600 0.077 0.000 1.467 588 M HN 0.851 nan 8.290 nan 0.000 0.454 589 T N 1.989 116.607 114.554 0.108 0.000 2.916 589 T HA 0.880 5.230 4.350 -0.000 0.000 0.292 589 T C -0.957 173.848 174.700 0.175 0.000 1.055 589 T CA -1.028 61.158 62.100 0.144 0.000 1.009 589 T CB 1.727 70.652 68.868 0.094 0.000 1.118 589 T HN 0.769 nan 8.240 nan 0.000 0.497 590 R N -0.103 120.546 120.500 0.248 0.000 2.604 590 R HA 0.685 5.025 4.340 -0.000 0.000 0.281 590 R C -0.434 176.075 176.300 0.349 0.000 1.020 590 R CA -0.424 55.827 56.100 0.252 0.000 0.899 590 R CB 1.764 32.196 30.300 0.220 0.000 1.205 590 R HN 1.117 nan 8.270 nan 0.000 0.450 591 G N 4.912 113.903 108.800 0.319 0.000 4.782 591 G HA2 0.321 4.280 3.960 -0.000 0.000 0.327 591 G HA3 0.321 4.280 3.960 -0.000 0.000 0.327 591 G C -2.502 172.625 174.900 0.377 0.000 1.466 591 G CA -1.192 44.156 45.100 0.414 0.000 1.017 591 G HN 0.470 nan 8.290 nan 0.000 0.543 592 P HA 0.136 nan 4.420 nan 0.000 0.270 592 P C -0.120 177.252 177.300 0.120 0.000 1.223 592 P CA -0.104 63.122 63.100 0.210 0.000 0.785 592 P CB 2.172 33.990 31.700 0.198 0.000 0.923 593 V N 2.958 122.862 119.914 -0.017 0.000 2.417 593 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 593 V C -0.087 175.872 176.094 -0.225 0.000 1.024 593 V CA -0.678 61.433 62.300 -0.316 0.000 0.861 593 V CB 1.443 33.004 31.823 -0.436 0.000 0.985 593 V HN 0.457 nan 8.190 nan 0.000 0.436 594 V N 4.999 124.751 119.914 -0.270 0.000 3.103 594 V HA 0.807 4.927 4.120 -0.000 0.000 0.318 594 V C -0.572 175.391 176.094 -0.220 0.000 1.114 594 V CA -1.020 61.168 62.300 -0.186 0.000 1.020 594 V CB 2.209 33.958 31.823 -0.124 0.000 1.085 594 V HN 0.919 nan 8.190 nan 0.000 0.446 595 R N 1.323 121.727 120.500 -0.161 0.000 2.604 595 R HA 0.732 5.072 4.340 -0.000 0.000 0.281 595 R C -1.829 174.404 176.300 -0.112 0.000 1.020 595 R CA -0.625 55.393 56.100 -0.138 0.000 0.899 595 R CB 2.104 32.339 30.300 -0.109 0.000 1.205 595 R HN 0.664 nan 8.270 nan 0.000 0.450 596 L N 2.461 123.624 121.223 -0.100 0.000 2.304 596 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 596 L C -1.620 175.220 176.870 -0.050 0.000 1.010 596 L CA -1.969 52.826 54.840 -0.076 0.000 0.813 596 L CB 1.475 43.478 42.059 -0.094 0.000 1.315 596 L HN 0.360 nan 8.230 nan 0.000 0.445 597 P HA -0.077 nan 4.420 nan 0.000 0.215 597 P C -0.522 176.768 177.300 -0.018 0.000 1.153 597 P CA 1.408 64.498 63.100 -0.018 0.000 0.853 597 P CB 0.262 31.959 31.700 -0.004 0.000 0.788 598 R N -2.582 117.906 120.500 -0.020 0.000 2.837 598 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 598 R C 0.868 177.152 176.300 -0.027 0.000 0.993 598 R CA -0.497 55.592 56.100 -0.017 0.000 0.931 598 R CB 0.925 31.221 30.300 -0.007 0.000 1.206 598 R HN -0.226 nan 8.270 nan 0.000 0.474 599 A N 0.381 123.188 122.820 -0.022 0.000 1.972 599 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 599 A C 1.637 179.206 177.584 -0.024 0.000 1.169 599 A CA 1.347 53.370 52.037 -0.025 0.000 0.635 599 A CB -0.669 18.322 19.000 -0.015 0.000 0.810 599 A HN 0.784 nan 8.150 nan 0.000 0.446 600 C N -0.268 119.024 119.300 -0.013 0.000 2.435 600 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 600 C C 2.208 177.194 174.990 -0.007 0.000 1.321 600 C CA 0.929 59.944 59.018 -0.004 0.000 1.752 600 C CB -1.012 26.732 27.740 0.006 0.000 1.959 600 C HN 0.604 nan 8.230 nan 0.000 0.500 601 D N 1.112 121.501 120.400 -0.018 0.000 2.123 601 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 601 D C 2.324 178.561 176.300 -0.105 0.000 0.976 601 D CA 1.795 55.776 54.000 -0.031 0.000 0.831 601 D CB -0.623 40.165 40.800 -0.020 0.000 0.974 601 D HN 0.604 nan 8.370 nan 0.000 0.469 602 S N 0.986 116.623 115.700 -0.104 0.000 2.399 602 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 602 S C 2.179 176.708 174.600 -0.120 0.000 1.022 602 S CA 1.131 59.248 58.200 -0.139 0.000 0.983 602 S CB -0.308 62.827 63.200 -0.108 0.000 0.803 602 S HN 0.229 nan 8.310 nan 0.000 0.480 603 A N 1.692 124.470 122.820 -0.070 0.000 1.930 603 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 603 A C 2.194 179.763 177.584 -0.026 0.000 1.175 603 A CA 1.477 53.490 52.037 -0.041 0.000 0.627 603 A CB -0.814 18.176 19.000 -0.017 0.000 0.815 603 A HN 0.667 nan 8.150 nan 0.000 0.443 604 E N -0.163 120.022 120.200 -0.025 0.000 2.077 604 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 604 E C 1.857 178.447 176.600 -0.017 0.000 0.989 604 E CA 1.483 57.904 56.400 0.035 0.000 0.800 604 E CB -0.087 29.667 29.700 0.090 0.000 0.746 604 E HN 0.365 nan 8.360 nan 0.000 0.452 605 V N 1.402 121.143 119.914 -0.288 0.000 2.427 605 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 605 V C 2.478 178.534 176.094 -0.064 0.000 1.051 605 V CA 1.738 63.758 62.300 -0.466 0.000 1.048 605 V CB -0.470 30.948 31.823 -0.675 0.000 0.666 605 V HN 0.233 nan 8.190 nan 0.000 0.456 606 K N 0.414 120.781 120.400 -0.055 0.000 2.026 606 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 606 K C 2.224 178.848 176.600 0.040 0.000 1.048 606 K CA 1.621 57.900 56.287 -0.014 0.000 0.929 606 K CB -0.298 32.176 32.500 -0.043 0.000 0.713 606 K HN 0.420 nan 8.250 nan 0.000 0.439 607 A N 0.318 123.177 122.820 0.065 0.000 1.933 607 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 607 A C 1.898 179.569 177.584 0.145 0.000 1.175 607 A CA 1.360 53.448 52.037 0.084 0.000 0.628 607 A CB -0.959 18.095 19.000 0.090 0.000 0.814 607 A HN 0.693 nan 8.150 nan 0.000 0.444 608 W N 0.549 121.878 121.300 0.047 0.000 2.358 608 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 608 W C 1.662 178.224 176.519 0.072 0.000 1.208 608 W CA 1.805 59.213 57.345 0.106 0.000 1.274 608 W CB -0.234 29.379 29.460 0.255 0.000 1.138 608 W HN 0.242 nan 8.180 nan 0.000 0.515 609 L N 0.312 121.683 121.223 0.247 0.000 2.275 609 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 609 L C 2.032 178.878 176.870 -0.039 0.000 1.119 609 L CA 1.352 56.243 54.840 0.085 0.000 0.790 609 L CB -0.641 41.511 42.059 0.154 0.000 0.919 609 L HN 0.021 nan 8.230 nan 0.000 0.443 610 E N -0.644 119.527 120.200 -0.049 0.000 2.371 610 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 610 E C 0.887 177.419 176.600 -0.113 0.000 1.012 610 E CA 0.408 56.752 56.400 -0.092 0.000 0.860 610 E CB 0.175 29.837 29.700 -0.064 0.000 0.811 610 E HN 0.492 nan 8.360 nan 0.000 0.502 611 T N -2.151 112.323 114.554 -0.133 0.000 2.813 611 T HA 0.068 4.418 4.350 -0.000 0.000 0.297 611 T C 1.205 175.826 174.700 -0.132 0.000 1.036 611 T CA -0.273 61.743 62.100 -0.140 0.000 1.044 611 T CB 1.754 70.517 68.868 -0.175 0.000 0.993 611 T HN -0.172 nan 8.240 nan 0.000 0.535 612 S N 0.044 115.691 115.700 -0.088 0.000 2.402 612 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 612 S C 1.796 176.362 174.600 -0.057 0.000 1.021 612 S CA 1.318 59.499 58.200 -0.032 0.000 0.974 612 S CB -0.582 62.605 63.200 -0.021 0.000 0.800 612 S HN 0.792 nan 8.310 nan 0.000 0.484 613 E N 0.487 120.599 120.200 -0.146 0.000 2.051 613 E HA 0.113 4.463 4.350 -0.000 0.000 0.189 613 E C 2.247 178.613 176.600 -0.389 0.000 0.979 613 E CA 1.019 57.305 56.400 -0.190 0.000 0.803 613 E CB -0.881 28.731 29.700 -0.146 0.000 0.761 613 E HN 0.516 nan 8.360 nan 0.000 0.451 614 G N 0.220 108.571 108.800 -0.749 0.000 2.418 614 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 614 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 614 G C 1.437 175.883 174.900 -0.756 0.000 1.158 614 G CA 0.611 44.787 45.100 -1.540 0.000 0.771 614 G HN 0.268 nan 8.290 nan 0.000 0.545 615 F N 2.505 122.166 119.950 -0.482 0.000 2.171 615 F HA 0.131 4.657 4.527 -0.000 0.000 0.300 615 F C 2.666 178.376 175.800 -0.151 0.000 1.090 615 F CA 0.993 58.849 58.000 -0.240 0.000 1.293 615 F CB -0.245 38.648 39.000 -0.178 0.000 1.013 615 F HN 0.216 nan 8.300 nan 0.000 0.486 616 A N -0.349 122.315 122.820 -0.259 0.000 1.969 616 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 616 A C 2.305 179.765 177.584 -0.206 0.000 1.169 616 A CA 1.743 53.626 52.037 -0.257 0.000 0.635 616 A CB -1.280 17.654 19.000 -0.112 0.000 0.810 616 A HN 0.258 nan 8.150 nan 0.000 0.445 617 V N 0.386 120.194 119.914 -0.177 0.000 2.358 617 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 617 V C 2.338 178.431 176.094 -0.001 0.000 1.047 617 V CA 1.579 63.846 62.300 -0.056 0.000 1.035 617 V CB -0.512 31.276 31.823 -0.058 0.000 0.658 617 V HN 0.508 nan 8.190 nan 0.000 0.452 618 I N 0.128 120.682 120.570 -0.027 0.000 2.500 618 I HA -0.128 4.042 4.170 -0.000 0.000 0.252 618 I C 2.348 178.485 176.117 0.033 0.000 1.142 618 I CA 1.416 62.775 61.300 0.098 0.000 1.451 618 I CB -1.097 37.027 38.000 0.206 0.000 1.093 618 I HN 0.361 nan 8.210 nan 0.000 0.430 619 K N 1.309 121.567 120.400 -0.236 0.000 2.097 619 K HA -0.209 4.110 4.320 -0.000 0.000 0.205 619 K C 2.072 178.645 176.600 -0.046 0.000 1.050 619 K CA 1.402 57.527 56.287 -0.269 0.000 0.938 619 K CB 0.033 32.121 32.500 -0.686 0.000 0.718 619 K HN 0.242 nan 8.250 nan 0.000 0.442 620 E N -0.209 119.962 120.200 -0.048 0.000 2.072 620 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 620 E C 1.768 178.404 176.600 0.060 0.000 0.985 620 E CA 0.978 57.384 56.400 0.010 0.000 0.801 620 E CB -0.098 29.605 29.700 0.006 0.000 0.750 620 E HN 0.445 nan 8.360 nan 0.000 0.452 621 A N 0.598 123.471 122.820 0.088 0.000 1.877 621 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 621 A C 2.007 179.653 177.584 0.103 0.000 1.186 621 A CA 1.244 53.339 52.037 0.097 0.000 0.620 621 A CB -0.923 18.152 19.000 0.125 0.000 0.822 621 A HN 0.491 nan 8.150 nan 0.000 0.443 622 F N 1.052 121.006 119.950 0.008 0.000 2.134 622 F HA -0.196 4.330 4.527 -0.000 0.000 0.299 622 F C 1.533 177.337 175.800 0.006 0.000 1.097 622 F CA 2.140 60.142 58.000 0.004 0.000 1.264 622 F CB -0.047 38.983 39.000 0.051 0.000 1.001 622 F HN 0.239 nan 8.300 nan 0.000 0.479 623 D N -0.646 119.913 120.400 0.264 0.000 2.312 623 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 623 D C 2.414 178.739 176.300 0.042 0.000 0.964 623 D CA 1.210 55.313 54.000 0.171 0.000 0.877 623 D CB -0.370 40.513 40.800 0.138 0.000 0.924 623 D HN 0.362 nan 8.370 nan 0.000 0.515 624 S N -0.429 115.280 115.700 0.015 0.000 2.481 624 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 624 S C 1.930 176.501 174.600 -0.047 0.000 0.996 624 S CA 1.292 59.484 58.200 -0.013 0.000 0.942 624 S CB -0.681 62.517 63.200 -0.003 0.000 0.768 624 S HN 0.309 nan 8.310 nan 0.000 0.520 625 T N -1.038 113.462 114.554 -0.090 0.000 2.995 625 T HA 0.213 4.563 4.350 -0.000 0.000 0.269 625 T C 0.791 175.435 174.700 -0.094 0.000 1.091 625 T CA 0.580 62.610 62.100 -0.117 0.000 1.128 625 T CB -0.357 68.385 68.868 -0.209 0.000 0.891 625 T HN 0.618 nan 8.240 nan 0.000 0.492 626 S N 0.275 115.928 115.700 -0.078 0.000 2.595 626 S HA 0.352 4.822 4.470 -0.000 0.000 0.270 626 S C 0.630 175.188 174.600 -0.070 0.000 1.145 626 S CA -0.585 57.580 58.200 -0.059 0.000 0.825 626 S CB 1.364 64.551 63.200 -0.022 0.000 1.107 626 S HN 0.429 nan 8.310 nan 0.000 0.461 627 R N 0.749 121.152 120.500 -0.162 0.000 2.148 627 R HA 0.121 4.460 4.340 -0.000 0.000 0.223 627 R C 0.925 177.053 176.300 -0.287 0.000 1.088 627 R CA 1.478 57.409 56.100 -0.282 0.000 0.985 627 R CB -0.641 29.381 30.300 -0.463 0.000 0.880 627 R HN 0.583 nan 8.270 nan 0.000 0.451 628 F N 1.527 121.495 119.950 0.030 0.000 2.765 628 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 628 F C 1.037 176.890 175.800 0.089 0.000 1.111 628 F CA -0.345 57.684 58.000 0.049 0.000 1.359 628 F CB 0.408 39.432 39.000 0.039 0.000 1.097 628 F HN 0.056 nan 8.300 nan 0.000 0.577 629 A N 1.949 124.904 122.820 0.226 0.000 2.475 629 A HA 0.323 4.643 4.320 -0.000 0.000 0.293 629 A C 0.295 178.062 177.584 0.305 0.000 1.252 629 A CA -0.130 52.083 52.037 0.293 0.000 0.920 629 A CB -0.284 18.800 19.000 0.140 0.000 1.125 629 A HN 0.277 nan 8.150 nan 0.000 0.528 630 R N 2.901 123.575 120.500 0.291 0.000 2.407 630 R HA 0.223 4.563 4.340 -0.000 0.000 0.298 630 R C -1.257 175.115 176.300 0.121 0.000 1.166 630 R CA -0.822 55.389 56.100 0.186 0.000 1.006 630 R CB 1.318 31.703 30.300 0.141 0.000 1.145 630 R HN 0.649 nan 8.270 nan 0.000 0.538 631 L N 3.417 124.657 121.223 0.029 0.000 2.500 631 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 631 L C 0.205 177.108 176.870 0.054 0.000 1.149 631 L CA 0.621 55.352 54.840 -0.181 0.000 0.897 631 L CB 0.573 42.383 42.059 -0.416 0.000 1.178 631 L HN 0.456 nan 8.230 nan 0.000 0.473 632 Q N 3.418 123.249 119.800 0.052 0.000 2.308 632 Q HA 0.217 4.557 4.340 -0.000 0.000 0.207 632 Q C -0.195 175.871 176.000 0.111 0.000 1.035 632 Q CA -0.655 55.205 55.803 0.095 0.000 1.008 632 Q CB 0.370 29.120 28.738 0.020 0.000 1.168 632 Q HN 0.450 nan 8.270 nan 0.000 0.565 633 K N 1.275 121.635 120.400 -0.067 0.000 2.511 633 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 633 K C -0.714 175.794 176.600 -0.152 0.000 1.008 633 K CA 0.142 56.253 56.287 -0.294 0.000 1.050 633 K CB 0.066 32.399 32.500 -0.278 0.000 0.889 633 K HN 0.421 nan 8.250 nan 0.000 0.484 634 L N 3.167 124.282 121.223 -0.180 0.000 2.452 634 L HA 0.085 4.425 4.340 -0.000 0.000 0.267 634 L C 0.182 177.042 176.870 -0.016 0.000 1.188 634 L CA -0.167 54.605 54.840 -0.115 0.000 0.821 634 L CB 0.223 42.191 42.059 -0.152 0.000 1.102 634 L HN 0.624 nan 8.230 nan 0.000 0.470 635 H N 0.624 119.642 119.070 -0.087 0.000 2.800 635 H HA 0.399 4.955 4.556 -0.000 0.000 0.322 635 H C -0.781 174.612 175.328 0.107 0.000 0.979 635 H CA -0.624 55.429 56.048 0.009 0.000 1.277 635 H CB 1.190 30.968 29.762 0.028 0.000 1.484 635 H HN 0.633 nan 8.280 nan 0.000 0.512 636 T N 1.381 115.844 114.554 -0.151 0.000 2.887 636 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 636 T C -0.552 174.046 174.700 -0.169 0.000 1.021 636 T CA -0.957 61.076 62.100 -0.112 0.000 1.000 636 T CB 1.697 70.501 68.868 -0.106 0.000 1.034 636 T HN 0.407 nan 8.240 nan 0.000 0.467 637 S N 1.515 117.099 115.700 -0.194 0.000 2.571 637 S HA 0.564 5.034 4.470 -0.000 0.000 0.284 637 S C -0.588 173.964 174.600 -0.080 0.000 1.128 637 S CA -0.731 57.373 58.200 -0.159 0.000 0.970 637 S CB 0.804 63.879 63.200 -0.209 0.000 1.039 637 S HN 0.732 nan 8.310 nan 0.000 0.485 638 I N 2.467 123.012 120.570 -0.042 0.000 2.428 638 I HA 0.609 4.779 4.170 -0.000 0.000 0.296 638 I C 0.199 176.334 176.117 0.031 0.000 0.985 638 I CA -0.343 60.953 61.300 -0.006 0.000 1.260 638 I CB 1.427 39.409 38.000 -0.030 0.000 1.389 638 I HN 0.724 nan 8.210 nan 0.000 0.484 639 A N 5.002 127.869 122.820 0.077 0.000 2.815 639 A HA 0.668 4.987 4.320 -0.000 0.000 0.318 639 A C 0.358 177.969 177.584 0.045 0.000 1.186 639 A CA 0.104 52.185 52.037 0.075 0.000 0.754 639 A CB 0.176 19.264 19.000 0.146 0.000 1.151 639 A HN 1.074 nan 8.150 nan 0.000 0.452 640 G N 2.791 111.600 108.800 0.015 0.000 2.561 640 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.289 640 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.289 640 G C 1.134 176.024 174.900 -0.017 0.000 1.169 640 G CA 0.819 45.919 45.100 0.000 0.000 0.980 640 G HN 1.580 nan 8.290 nan 0.000 0.550 641 R N 1.410 121.895 120.500 -0.025 0.000 2.313 641 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 641 R C 0.319 176.572 176.300 -0.079 0.000 0.958 641 R CA 0.667 56.739 56.100 -0.048 0.000 1.047 641 R CB -0.302 29.974 30.300 -0.041 0.000 0.955 641 R HN 0.398 nan 8.270 nan 0.000 0.481 642 N N 1.371 120.026 118.700 -0.075 0.000 2.503 642 N HA 0.204 4.944 4.740 -0.000 0.000 0.267 642 N C -1.182 174.215 175.510 -0.188 0.000 1.214 642 N CA -0.360 52.592 53.050 -0.163 0.000 0.959 642 N CB 1.302 39.708 38.487 -0.135 0.000 1.142 642 N HN 0.109 nan 8.380 nan 0.000 0.455 643 L N 2.308 123.329 121.223 -0.338 0.000 2.441 643 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 643 L C -1.884 174.733 176.870 -0.422 0.000 0.973 643 L CA -0.625 54.055 54.840 -0.267 0.000 0.842 643 L CB 0.712 42.657 42.059 -0.190 0.000 1.239 643 L HN 0.417 nan 8.230 nan 0.000 0.406 644 Y N 5.778 125.912 120.300 -0.276 0.000 2.335 644 Y HA 0.628 5.177 4.550 -0.000 0.000 0.339 644 Y C -0.021 175.699 175.900 -0.299 0.000 0.987 644 Y CA -0.427 57.451 58.100 -0.371 0.000 1.140 644 Y CB 1.219 39.179 38.460 -0.833 0.000 1.173 644 Y HN 0.398 nan 8.280 nan 0.000 0.486 645 I N 4.150 124.761 120.570 0.067 0.000 2.389 645 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 645 I C -0.210 176.035 176.117 0.214 0.000 0.999 645 I CA -0.833 60.501 61.300 0.057 0.000 1.129 645 I CB 1.672 39.651 38.000 -0.034 0.000 1.288 645 I HN 0.457 nan 8.210 nan 0.000 0.444 646 R N 6.253 126.881 120.500 0.214 0.000 2.233 646 R HA 0.429 4.768 4.340 -0.000 0.000 0.334 646 R C -1.312 175.006 176.300 0.030 0.000 1.037 646 R CA -0.538 55.713 56.100 0.252 0.000 0.920 646 R CB 0.418 30.880 30.300 0.269 0.000 1.137 646 R HN 0.356 nan 8.270 nan 0.000 0.492 647 F N 2.385 122.422 119.950 0.145 0.000 2.427 647 F HA 0.224 4.751 4.527 -0.000 0.000 0.352 647 F C 0.650 176.465 175.800 0.024 0.000 1.100 647 F CA 0.117 58.145 58.000 0.047 0.000 1.191 647 F CB 1.277 40.339 39.000 0.103 0.000 1.128 647 F HN 0.372 nan 8.300 nan 0.000 0.533 648 Q N 2.273 122.122 119.800 0.081 0.000 2.347 648 Q HA 0.637 4.977 4.340 -0.000 0.000 0.271 648 Q C -1.317 174.694 176.000 0.018 0.000 1.064 648 Q CA -0.579 55.261 55.803 0.062 0.000 0.800 648 Q CB 2.116 30.865 28.738 0.019 0.000 1.304 648 Q HN 0.701 nan 8.270 nan 0.000 0.438 649 S N 2.435 118.193 115.700 0.097 0.000 2.537 649 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 649 S C -1.259 173.423 174.600 0.136 0.000 1.148 649 S CA -0.730 57.550 58.200 0.133 0.000 0.868 649 S CB 1.254 64.629 63.200 0.292 0.000 1.115 649 S HN 0.718 nan 8.310 nan 0.000 0.461 650 R N 1.128 121.698 120.500 0.117 0.000 2.774 650 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 650 R C 0.319 176.686 176.300 0.111 0.000 1.068 650 R CA 0.552 56.704 56.100 0.086 0.000 1.180 650 R CB 0.432 30.776 30.300 0.073 0.000 1.077 650 R HN 0.772 nan 8.270 nan 0.000 0.513 651 S N -0.911 114.802 115.700 0.022 0.000 2.949 651 S HA 0.245 4.715 4.470 -0.000 0.000 0.246 651 S C 0.672 175.104 174.600 -0.279 0.000 0.899 651 S CA -0.239 57.954 58.200 -0.010 0.000 1.091 651 S CB 0.702 63.914 63.200 0.020 0.000 1.199 651 S HN 1.093 nan 8.310 nan 0.000 0.507 652 G N 3.078 111.572 108.800 -0.510 0.000 2.591 652 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.298 652 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.298 652 G C 0.115 174.760 174.900 -0.425 0.000 1.195 652 G CA 0.815 45.380 45.100 -0.891 0.000 0.989 652 G HN 0.485 nan 8.290 nan 0.000 0.551 653 D N 1.934 122.105 120.400 -0.381 0.000 2.369 653 D HA 0.429 5.068 4.640 -0.000 0.000 0.211 653 D C 1.328 177.537 176.300 -0.153 0.000 1.077 653 D CA 0.747 54.624 54.000 -0.204 0.000 0.842 653 D CB 0.328 41.035 40.800 -0.155 0.000 0.947 653 D HN 0.743 nan 8.370 nan 0.000 0.509 654 A N 1.235 123.959 122.820 -0.161 0.000 2.351 654 A HA 0.163 4.483 4.320 -0.000 0.000 0.257 654 A C 1.387 178.927 177.584 -0.075 0.000 1.087 654 A CA -0.351 51.629 52.037 -0.095 0.000 0.798 654 A CB 0.897 19.858 19.000 -0.064 0.000 1.033 654 A HN 0.005 nan 8.150 nan 0.000 0.488 655 M N 1.530 121.095 119.600 -0.058 0.000 2.149 655 M HA -0.070 4.410 4.480 -0.000 0.000 0.261 655 M C 1.323 177.618 176.300 -0.008 0.000 1.064 655 M CA 2.640 57.916 55.300 -0.040 0.000 1.102 655 M CB -0.788 31.787 32.600 -0.042 0.000 1.369 655 M HN 1.689 nan 8.290 nan 0.000 0.408 656 G N -0.724 108.076 108.800 -0.001 0.000 2.179 656 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 656 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 656 G C 0.865 175.792 174.900 0.045 0.000 0.990 656 G CA 0.513 45.628 45.100 0.025 0.000 0.646 656 G HN 0.433 nan 8.290 nan 0.000 0.517 657 M N -0.210 119.413 119.600 0.037 0.000 2.175 657 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 657 M C 2.222 178.543 176.300 0.036 0.000 1.063 657 M CA 1.987 57.315 55.300 0.047 0.000 1.119 657 M CB -0.405 32.221 32.600 0.043 0.000 1.377 657 M HN 0.342 nan 8.290 nan 0.000 0.415 658 N N 0.191 118.904 118.700 0.023 0.000 2.188 658 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 658 N C 1.648 177.154 175.510 -0.006 0.000 1.018 658 N CA 1.030 54.085 53.050 0.009 0.000 0.858 658 N CB 0.027 38.519 38.487 0.009 0.000 0.989 658 N HN 0.155 nan 8.380 nan 0.000 0.426 659 M N -0.223 119.379 119.600 0.005 0.000 2.156 659 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 659 M C 1.269 177.534 176.300 -0.058 0.000 1.067 659 M CA 1.165 56.457 55.300 -0.014 0.000 1.131 659 M CB -0.239 32.384 32.600 0.038 0.000 1.368 659 M HN 0.159 nan 8.290 nan 0.000 0.416 660 I N 0.109 120.693 120.570 0.024 0.000 2.439 660 I HA -0.168 4.001 4.170 -0.000 0.000 0.251 660 I C 2.358 178.478 176.117 0.006 0.000 1.139 660 I CA 1.017 62.376 61.300 0.097 0.000 1.438 660 I CB -0.459 37.674 38.000 0.222 0.000 1.085 660 I HN 0.191 nan 8.210 nan 0.000 0.427 661 S N -0.082 115.613 115.700 -0.008 0.000 2.383 661 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 661 S C 2.005 176.543 174.600 -0.103 0.000 1.026 661 S CA 1.054 59.236 58.200 -0.030 0.000 0.981 661 S CB -0.139 63.060 63.200 -0.002 0.000 0.818 661 S HN 0.378 nan 8.310 nan 0.000 0.472 662 K N 0.645 120.964 120.400 -0.135 0.000 2.025 662 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 662 K C 2.363 178.787 176.600 -0.294 0.000 1.049 662 K CA 1.160 57.346 56.287 -0.169 0.000 0.933 662 K CB -0.514 31.899 32.500 -0.144 0.000 0.714 662 K HN 0.405 nan 8.250 nan 0.000 0.438 663 G N 0.063 108.541 108.800 -0.538 0.000 2.422 663 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 663 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 663 G C 1.414 175.912 174.900 -0.671 0.000 1.140 663 G CA 1.150 45.625 45.100 -1.042 0.000 0.775 663 G HN 0.234 nan 8.290 nan 0.000 0.545 664 T N 0.668 114.984 114.554 -0.397 0.000 2.812 664 T HA -0.022 4.328 4.350 -0.000 0.000 0.264 664 T C 2.158 176.684 174.700 -0.291 0.000 1.042 664 T CA 1.275 63.126 62.100 -0.415 0.000 1.140 664 T CB -0.115 68.581 68.868 -0.287 0.000 0.870 664 T HN 0.420 nan 8.240 nan 0.000 0.445 665 E N 0.663 120.758 120.200 -0.175 0.000 2.118 665 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 665 E C 2.226 178.787 176.600 -0.065 0.000 0.992 665 E CA 1.011 57.355 56.400 -0.092 0.000 0.804 665 E CB -0.054 29.605 29.700 -0.067 0.000 0.741 665 E HN 0.170 nan 8.360 nan 0.000 0.458 666 K N 0.820 121.163 120.400 -0.095 0.000 2.103 666 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 666 K C 1.751 178.363 176.600 0.019 0.000 1.052 666 K CA 1.166 57.427 56.287 -0.042 0.000 0.945 666 K CB -0.183 32.270 32.500 -0.078 0.000 0.722 666 K HN 0.087 nan 8.250 nan 0.000 0.443 667 A N 0.237 123.060 122.820 0.004 0.000 1.969 667 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 667 A C 2.041 179.724 177.584 0.166 0.000 1.169 667 A CA 1.203 53.314 52.037 0.123 0.000 0.635 667 A CB -0.476 18.597 19.000 0.122 0.000 0.810 667 A HN 0.293 nan 8.150 nan 0.000 0.445 668 L N -1.228 120.045 121.223 0.083 0.000 2.240 668 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 668 L C 2.754 179.717 176.870 0.156 0.000 1.106 668 L CA 1.070 55.989 54.840 0.133 0.000 0.793 668 L CB -0.263 41.838 42.059 0.071 0.000 0.927 668 L HN 0.425 nan 8.230 nan 0.000 0.446 669 S N 0.132 115.910 115.700 0.131 0.000 2.383 669 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 669 S C 2.034 176.744 174.600 0.183 0.000 1.026 669 S CA 1.404 59.698 58.200 0.156 0.000 0.981 669 S CB 0.035 63.289 63.200 0.090 0.000 0.818 669 S HN 0.191 nan 8.310 nan 0.000 0.472 670 K N 1.049 121.561 120.400 0.186 0.000 2.097 670 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 670 K C 1.836 178.629 176.600 0.322 0.000 1.050 670 K CA 0.945 57.376 56.287 0.241 0.000 0.938 670 K CB -0.707 31.930 32.500 0.228 0.000 0.718 670 K HN 0.347 nan 8.250 nan 0.000 0.442 671 L N 0.365 121.762 121.223 0.290 0.000 2.201 671 L HA -0.067 4.272 4.340 -0.000 0.000 0.212 671 L C 2.083 179.142 176.870 0.317 0.000 1.105 671 L CA 1.827 56.838 54.840 0.286 0.000 0.775 671 L CB -0.626 41.590 42.059 0.262 0.000 0.913 671 L HN 0.467 nan 8.230 nan 0.000 0.440 672 H N -0.904 118.261 119.070 0.159 0.000 2.387 672 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 672 H C 1.928 177.302 175.328 0.077 0.000 1.090 672 H CA 1.428 57.542 56.048 0.110 0.000 1.332 672 H CB 0.396 30.201 29.762 0.071 0.000 1.386 672 H HN 0.488 nan 8.280 nan 0.000 0.516 673 E N -0.231 120.078 120.200 0.181 0.000 2.110 673 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 673 E C 1.405 177.924 176.600 -0.135 0.000 0.988 673 E CA 1.167 57.561 56.400 -0.011 0.000 0.804 673 E CB 0.027 29.720 29.700 -0.012 0.000 0.745 673 E HN 0.625 nan 8.360 nan 0.000 0.458 674 Y N -1.281 118.909 120.300 -0.184 0.000 2.475 674 Y HA 0.072 4.622 4.550 -0.000 0.000 0.289 674 Y C 0.324 175.707 175.900 -0.862 0.000 1.121 674 Y CA 0.435 58.209 58.100 -0.542 0.000 1.257 674 Y CB 0.505 38.476 38.460 -0.815 0.000 1.026 674 Y HN -0.103 nan 8.280 nan 0.000 0.555 675 F N 0.578 120.510 119.950 -0.028 0.000 2.809 675 F HA 0.333 4.860 4.527 -0.000 0.000 0.369 675 F C -1.977 173.854 175.800 0.053 0.000 1.225 675 F CA -2.236 55.737 58.000 -0.044 0.000 1.201 675 F CB 1.244 40.181 39.000 -0.105 0.000 1.527 675 F HN -0.193 nan 8.300 nan 0.000 0.565 676 P HA -0.142 nan 4.420 nan 0.000 0.222 676 P C 0.738 178.149 177.300 0.185 0.000 1.147 676 P CA 1.385 64.635 63.100 0.250 0.000 0.790 676 P CB 0.355 32.109 31.700 0.090 0.000 0.780 677 E N -0.940 119.327 120.200 0.113 0.000 2.427 677 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 677 E C 1.180 177.776 176.600 -0.007 0.000 1.028 677 E CA -0.177 56.255 56.400 0.053 0.000 0.864 677 E CB -0.191 29.539 29.700 0.051 0.000 0.813 677 E HN 0.284 nan 8.360 nan 0.000 0.514 678 M N 1.970 121.555 119.600 -0.025 0.000 2.248 678 M HA -0.045 4.435 4.480 -0.000 0.000 0.345 678 M C -0.278 175.889 176.300 -0.222 0.000 1.243 678 M CA 0.636 55.868 55.300 -0.114 0.000 1.090 678 M CB 0.610 33.154 32.600 -0.094 0.000 1.683 678 M HN -0.112 nan 8.290 nan 0.000 0.450 679 Q N 5.338 125.038 119.800 -0.166 0.000 2.333 679 Q HA 0.397 4.736 4.340 -0.000 0.000 0.268 679 Q C -1.472 174.448 176.000 -0.132 0.000 1.007 679 Q CA -0.602 55.108 55.803 -0.155 0.000 0.810 679 Q CB 1.232 29.913 28.738 -0.095 0.000 1.264 679 Q HN 0.809 nan 8.270 nan 0.000 0.452 680 I N 5.803 126.299 120.570 -0.123 0.000 2.389 680 I HA -0.058 4.112 4.170 -0.000 0.000 0.295 680 I C 1.263 177.349 176.117 -0.052 0.000 1.117 680 I CA 0.088 61.344 61.300 -0.072 0.000 1.317 680 I CB 0.443 38.418 38.000 -0.042 0.000 1.431 680 I HN 0.700 nan 8.210 nan 0.000 0.521 681 L N 6.096 127.283 121.223 -0.060 0.000 2.044 681 L HA 0.127 4.467 4.340 -0.000 0.000 0.205 681 L C 0.946 177.807 176.870 -0.015 0.000 1.075 681 L CA 0.871 55.685 54.840 -0.043 0.000 0.747 681 L CB 0.162 42.184 42.059 -0.061 0.000 0.903 681 L HN 0.743 nan 8.230 nan 0.000 0.435 682 A N -2.138 120.678 122.820 -0.006 0.000 2.540 682 A HA 0.308 4.628 4.320 -0.000 0.000 0.297 682 A C 0.112 177.720 177.584 0.041 0.000 1.056 682 A CA -0.375 51.675 52.037 0.023 0.000 0.700 682 A CB 1.123 20.148 19.000 0.041 0.000 1.280 682 A HN -0.136 nan 8.150 nan 0.000 0.398 683 V N 1.417 121.358 119.914 0.045 0.000 2.626 683 V HA 0.034 4.154 4.120 -0.000 0.000 0.252 683 V C 0.960 177.111 176.094 0.095 0.000 1.067 683 V CA 2.635 64.969 62.300 0.056 0.000 1.081 683 V CB 0.149 31.993 31.823 0.034 0.000 0.686 683 V HN 1.147 nan 8.190 nan 0.000 0.468 684 S N -0.498 115.262 115.700 0.099 0.000 2.596 684 S HA 0.618 5.088 4.470 -0.000 0.000 0.318 684 S C 0.505 175.194 174.600 0.149 0.000 1.097 684 S CA -0.031 58.250 58.200 0.136 0.000 1.080 684 S CB 1.237 64.507 63.200 0.116 0.000 0.991 684 S HN 0.480 nan 8.310 nan 0.000 0.471 685 G N 3.105 112.033 108.800 0.213 0.000 3.609 685 G HA2 0.202 4.162 3.960 -0.000 0.000 0.280 685 G HA3 0.202 4.162 3.960 -0.000 0.000 0.280 685 G C 0.389 175.477 174.900 0.313 0.000 1.155 685 G CA -0.586 44.681 45.100 0.277 0.000 0.876 685 G HN 0.824 nan 8.290 nan 0.000 0.535 686 N N -1.545 117.293 118.700 0.229 0.000 2.800 686 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 686 N C 0.322 175.961 175.510 0.215 0.000 1.078 686 N CA 0.803 53.960 53.050 0.180 0.000 0.804 686 N CB -1.612 36.952 38.487 0.127 0.000 1.135 686 N HN 0.539 nan 8.380 nan 0.000 0.565 687 Y N -0.254 120.125 120.300 0.130 0.000 2.468 687 Y HA 0.226 4.776 4.550 -0.000 0.000 0.268 687 Y C 1.707 177.679 175.900 0.121 0.000 1.177 687 Y CA -0.037 58.128 58.100 0.109 0.000 1.265 687 Y CB 0.019 38.590 38.460 0.185 0.000 1.103 687 Y HN 0.366 nan 8.280 nan 0.000 0.522 688 C N -0.978 118.398 119.300 0.128 0.000 2.473 688 C HA -0.017 4.442 4.460 -0.000 0.000 0.279 688 C C 1.161 176.146 174.990 -0.008 0.000 1.250 688 C CA 0.890 59.956 59.018 0.081 0.000 1.713 688 C CB -1.159 26.650 27.740 0.115 0.000 2.066 688 C HN 0.320 nan 8.230 nan 0.000 0.474 689 T N 0.852 115.403 114.554 -0.006 0.000 2.824 689 T HA 0.411 4.761 4.350 -0.000 0.000 0.280 689 T C -1.101 173.627 174.700 0.046 0.000 0.995 689 T CA 0.096 62.216 62.100 0.033 0.000 1.009 689 T CB 1.473 70.351 68.868 0.017 0.000 0.955 689 T HN 0.323 nan 8.240 nan 0.000 0.452 690 D N 1.840 122.277 120.400 0.061 0.000 2.303 690 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 690 D C 0.056 176.388 176.300 0.053 0.000 1.068 690 D CA -0.501 53.535 54.000 0.060 0.000 0.830 690 D CB 0.425 41.266 40.800 0.069 0.000 1.109 690 D HN 0.508 nan 8.370 nan 0.000 0.496 691 K N 0.848 121.277 120.400 0.048 0.000 3.341 691 K HA -0.229 4.090 4.320 -0.000 0.000 0.305 691 K C -0.591 176.028 176.600 0.031 0.000 1.270 691 K CA 0.792 57.104 56.287 0.041 0.000 0.897 691 K CB -0.951 31.576 32.500 0.045 0.000 1.264 691 K HN 0.332 nan 8.250 nan 0.000 0.468 692 K N 0.127 120.544 120.400 0.029 0.000 2.426 692 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 692 K C -2.704 173.904 176.600 0.013 0.000 0.941 692 K CA -2.086 54.212 56.287 0.019 0.000 0.808 692 K CB 1.368 33.883 32.500 0.025 0.000 1.265 692 K HN -0.232 nan 8.250 nan 0.000 0.432 693 P HA 0.236 nan 4.420 nan 0.000 0.268 693 P C -1.372 175.928 177.300 -0.001 0.000 1.204 693 P CA -0.339 62.755 63.100 -0.011 0.000 0.768 693 P CB 0.942 32.622 31.700 -0.034 0.000 0.842 694 A N 2.274 125.100 122.820 0.010 0.000 2.512 694 A HA 0.547 4.867 4.320 -0.000 0.000 0.294 694 A C 0.809 178.423 177.584 0.050 0.000 1.054 694 A CA -0.117 51.930 52.037 0.018 0.000 0.756 694 A CB 1.032 20.037 19.000 0.008 0.000 1.293 694 A HN 0.390 nan 8.150 nan 0.000 0.395 695 A N 1.934 124.789 122.820 0.057 0.000 2.070 695 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 695 A C 1.722 179.384 177.584 0.129 0.000 1.159 695 A CA 1.733 53.846 52.037 0.127 0.000 0.656 695 A CB -0.512 18.552 19.000 0.106 0.000 0.800 695 A HN 1.232 nan 8.150 nan 0.000 0.453 696 I N -0.243 120.347 120.570 0.033 0.000 2.286 696 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 696 I C 1.792 177.886 176.117 -0.040 0.000 1.115 696 I CA 1.463 62.737 61.300 -0.044 0.000 1.392 696 I CB -0.145 37.745 38.000 -0.183 0.000 1.065 696 I HN 0.281 nan 8.210 nan 0.000 0.418 697 N N 0.465 119.173 118.700 0.014 0.000 2.188 697 N HA -0.247 4.493 4.740 -0.000 0.000 0.184 697 N C 1.484 177.056 175.510 0.103 0.000 1.018 697 N CA 1.397 54.469 53.050 0.038 0.000 0.858 697 N CB -0.639 37.886 38.487 0.063 0.000 0.989 697 N HN 0.613 nan 8.380 nan 0.000 0.426 698 W N 1.330 122.609 121.300 -0.035 0.000 2.363 698 W HA -0.051 4.609 4.660 -0.000 0.000 0.296 698 W C 1.272 177.773 176.519 -0.029 0.000 1.212 698 W CA 0.816 58.152 57.345 -0.016 0.000 1.260 698 W CB -0.001 29.464 29.460 0.009 0.000 1.131 698 W HN 0.003 nan 8.180 nan 0.000 0.530 699 I N -0.101 120.431 120.570 -0.065 0.000 2.810 699 I HA -0.124 4.046 4.170 -0.000 0.000 0.262 699 I C 2.284 178.285 176.117 -0.194 0.000 1.131 699 I CA 0.734 61.926 61.300 -0.180 0.000 1.453 699 I CB -0.445 37.530 38.000 -0.041 0.000 1.161 699 I HN -0.266 nan 8.210 nan 0.000 0.444 700 E N 1.079 121.177 120.200 -0.170 0.000 2.318 700 E HA 0.164 4.514 4.350 -0.000 0.000 0.193 700 E C 0.848 177.345 176.600 -0.171 0.000 0.998 700 E CA 0.615 56.886 56.400 -0.215 0.000 0.859 700 E CB 0.281 29.796 29.700 -0.310 0.000 0.812 700 E HN 0.420 nan 8.360 nan 0.000 0.492 701 G N 1.576 110.295 108.800 -0.135 0.000 2.733 701 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.686 701 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.686 701 G C -0.515 174.349 174.900 -0.060 0.000 1.373 701 G CA -0.081 44.962 45.100 -0.095 0.000 0.838 701 G HN 0.200 nan 8.290 nan 0.000 0.588 702 R N 0.779 121.265 120.500 -0.024 0.000 2.515 702 R HA 0.592 4.932 4.340 -0.000 0.000 0.278 702 R C 1.027 177.335 176.300 0.014 0.000 1.107 702 R CA 0.813 56.912 56.100 -0.002 0.000 0.945 702 R CB 1.063 31.371 30.300 0.013 0.000 1.219 702 R HN 2.777 nan 8.270 nan 0.000 0.434 703 G N 3.530 112.340 108.800 0.017 0.000 2.561 703 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.289 703 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.289 703 G C -1.110 173.792 174.900 0.003 0.000 1.169 703 G CA 0.085 45.195 45.100 0.017 0.000 0.980 703 G HN 0.486 nan 8.290 nan 0.000 0.550 704 K N 1.435 121.838 120.400 0.005 0.000 2.240 704 K HA 0.584 4.904 4.320 -0.000 0.000 0.271 704 K C -0.505 176.089 176.600 -0.010 0.000 1.018 704 K CA -0.278 56.005 56.287 -0.006 0.000 0.874 704 K CB 1.632 34.129 32.500 -0.006 0.000 1.098 704 K HN 0.426 nan 8.250 nan 0.000 0.458 705 S N 1.718 117.401 115.700 -0.028 0.000 2.475 705 S HA 0.471 4.941 4.470 -0.000 0.000 0.281 705 S C -0.026 174.551 174.600 -0.038 0.000 1.198 705 S CA -0.779 57.395 58.200 -0.043 0.000 1.063 705 S CB 1.016 64.173 63.200 -0.072 0.000 0.972 705 S HN 0.294 nan 8.310 nan 0.000 0.486 706 V N 3.194 123.088 119.914 -0.033 0.000 2.841 706 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 706 V C -0.491 175.586 176.094 -0.027 0.000 1.090 706 V CA -0.773 61.511 62.300 -0.027 0.000 0.930 706 V CB 2.043 33.855 31.823 -0.019 0.000 1.014 706 V HN 0.613 nan 8.190 nan 0.000 0.425 707 V N 3.140 123.041 119.914 -0.023 0.000 2.823 707 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 707 V C -0.933 175.153 176.094 -0.013 0.000 1.072 707 V CA -0.198 62.092 62.300 -0.016 0.000 0.937 707 V CB 1.962 33.778 31.823 -0.012 0.000 1.013 707 V HN 1.151 nan 8.190 nan 0.000 0.430 708 C N 5.336 124.625 119.300 -0.019 0.000 2.994 708 C HA 0.909 5.369 4.460 -0.000 0.000 0.305 708 C C -1.071 173.887 174.990 -0.053 0.000 1.251 708 C CA -0.050 58.952 59.018 -0.026 0.000 1.478 708 C CB 1.501 29.222 27.740 -0.031 0.000 1.922 708 C HN 1.122 nan 8.230 nan 0.000 0.472 709 E N 2.882 123.046 120.200 -0.060 0.000 2.412 709 E HA 0.797 5.146 4.350 -0.000 0.000 0.279 709 E C -1.432 175.103 176.600 -0.108 0.000 0.984 709 E CA -0.724 55.591 56.400 -0.142 0.000 0.788 709 E CB 1.844 31.497 29.700 -0.078 0.000 1.277 709 E HN 1.270 nan 8.360 nan 0.000 0.455 710 A N 0.935 123.644 122.820 -0.184 0.000 2.605 710 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 710 A C -1.584 175.956 177.584 -0.073 0.000 1.062 710 A CA -0.688 51.302 52.037 -0.077 0.000 0.682 710 A CB 1.801 20.770 19.000 -0.052 0.000 1.278 710 A HN 0.355 nan 8.150 nan 0.000 0.410 711 V N 2.811 122.742 119.914 0.029 0.000 2.398 711 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 711 V C -0.520 175.595 176.094 0.035 0.000 1.026 711 V CA -0.527 61.813 62.300 0.067 0.000 0.868 711 V CB 1.296 33.190 31.823 0.118 0.000 0.982 711 V HN 0.629 nan 8.190 nan 0.000 0.443 712 I N 6.729 127.315 120.570 0.027 0.000 2.312 712 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 712 I C -2.312 173.821 176.117 0.028 0.000 1.008 712 I CA -2.984 58.328 61.300 0.020 0.000 1.226 712 I CB 1.039 39.045 38.000 0.011 0.000 1.371 712 I HN 0.348 nan 8.210 nan 0.000 0.468 713 P HA 0.042 nan 4.420 nan 0.000 0.267 713 P C 0.731 178.043 177.300 0.020 0.000 1.200 713 P CA 0.085 63.199 63.100 0.023 0.000 0.772 713 P CB 0.840 32.551 31.700 0.019 0.000 0.855 714 A N 3.864 126.696 122.820 0.020 0.000 1.940 714 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 714 A C 2.086 179.678 177.584 0.014 0.000 1.176 714 A CA 1.817 53.864 52.037 0.017 0.000 0.631 714 A CB -1.106 17.903 19.000 0.016 0.000 0.814 714 A HN 0.592 nan 8.150 nan 0.000 0.446 715 K N -0.290 120.117 120.400 0.012 0.000 2.063 715 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 715 K C 1.743 178.349 176.600 0.010 0.000 1.048 715 K CA 1.725 58.018 56.287 0.010 0.000 0.928 715 K CB -0.243 32.263 32.500 0.009 0.000 0.713 715 K HN 0.278 nan 8.250 nan 0.000 0.442 716 V N 0.713 120.634 119.914 0.011 0.000 2.548 716 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 716 V C 2.258 178.358 176.094 0.010 0.000 1.055 716 V CA 1.182 63.489 62.300 0.011 0.000 1.065 716 V CB 0.041 31.871 31.823 0.012 0.000 0.681 716 V HN 0.140 nan 8.190 nan 0.000 0.462 717 V N 0.064 119.985 119.914 0.012 0.000 2.427 717 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 717 V C 2.555 178.655 176.094 0.009 0.000 1.051 717 V CA 1.952 64.258 62.300 0.011 0.000 1.048 717 V CB -0.747 31.084 31.823 0.014 0.000 0.666 717 V HN 0.488 nan 8.190 nan 0.000 0.456 718 R N -0.283 120.223 120.500 0.009 0.000 2.075 718 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 718 R C 2.297 178.601 176.300 0.006 0.000 1.114 718 R CA 1.308 57.412 56.100 0.007 0.000 0.972 718 R CB -0.150 30.154 30.300 0.007 0.000 0.869 718 R HN 0.592 nan 8.270 nan 0.000 0.437 719 E N 0.041 120.245 120.200 0.006 0.000 2.086 719 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 719 E C 1.983 178.586 176.600 0.005 0.000 0.975 719 E CA 0.941 57.344 56.400 0.005 0.000 0.813 719 E CB 0.278 29.982 29.700 0.006 0.000 0.768 719 E HN 0.060 nan 8.360 nan 0.000 0.457 720 V N 1.125 121.043 119.914 0.007 0.000 2.500 720 V HA -0.090 4.029 4.120 -0.000 0.000 0.243 720 V C 2.034 178.132 176.094 0.007 0.000 1.039 720 V CA 1.064 63.368 62.300 0.007 0.000 1.053 720 V CB -0.103 31.725 31.823 0.008 0.000 0.695 720 V HN 0.200 nan 8.190 nan 0.000 0.463 721 L N -0.545 120.682 121.223 0.007 0.000 2.529 721 L HA 0.207 4.547 4.340 -0.000 0.000 0.223 721 L C 0.636 177.509 176.870 0.004 0.000 1.113 721 L CA 0.035 54.879 54.840 0.006 0.000 0.861 721 L CB -0.019 42.044 42.059 0.007 0.000 1.012 721 L HN 0.225 nan 8.230 nan 0.000 0.461 722 K N 0.884 121.287 120.400 0.004 0.000 3.096 722 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 722 K C 0.079 176.680 176.600 0.002 0.000 1.043 722 K CA 0.928 57.217 56.287 0.003 0.000 0.758 722 K CB -2.257 30.243 32.500 0.001 0.000 1.260 722 K HN 0.459 nan 8.250 nan 0.000 0.481 723 T N -1.669 112.888 114.554 0.004 0.000 2.637 723 T HA 0.570 4.920 4.350 -0.000 0.000 0.303 723 T C -1.183 173.522 174.700 0.007 0.000 1.288 723 T CA 0.288 62.391 62.100 0.005 0.000 1.040 723 T CB 1.677 70.548 68.868 0.004 0.000 1.644 723 T HN 0.289 nan 8.240 nan 0.000 0.480 724 T N -1.201 113.358 114.554 0.009 0.000 2.916 724 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 724 T C 1.064 175.772 174.700 0.014 0.000 1.064 724 T CA -0.212 61.895 62.100 0.011 0.000 1.011 724 T CB 1.090 69.965 68.868 0.010 0.000 1.152 724 T HN 0.452 nan 8.240 nan 0.000 0.510 725 T N 0.342 114.907 114.554 0.018 0.000 2.788 725 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 725 T C 1.644 176.358 174.700 0.023 0.000 1.044 725 T CA 1.798 63.912 62.100 0.023 0.000 1.139 725 T CB -0.347 68.538 68.868 0.028 0.000 0.867 725 T HN 0.823 nan 8.240 nan 0.000 0.454 726 E N 0.656 120.867 120.200 0.019 0.000 2.072 726 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 726 E C 2.398 179.007 176.600 0.016 0.000 0.985 726 E CA 0.937 57.347 56.400 0.018 0.000 0.801 726 E CB -0.176 29.532 29.700 0.014 0.000 0.750 726 E HN 0.471 nan 8.360 nan 0.000 0.452 727 A N 0.955 123.783 122.820 0.014 0.000 1.933 727 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 727 A C 2.179 179.771 177.584 0.013 0.000 1.175 727 A CA 1.373 53.416 52.037 0.011 0.000 0.628 727 A CB -0.362 18.643 19.000 0.008 0.000 0.814 727 A HN 0.273 nan 8.150 nan 0.000 0.444 728 M N -0.623 118.987 119.600 0.016 0.000 2.132 728 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 728 M C 2.169 178.483 176.300 0.023 0.000 1.065 728 M CA 1.373 56.684 55.300 0.018 0.000 1.122 728 M CB -1.039 31.572 32.600 0.018 0.000 1.365 728 M HN 0.422 nan 8.290 nan 0.000 0.411 729 I N -0.182 120.404 120.570 0.027 0.000 2.315 729 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 729 I C 2.479 178.613 176.117 0.028 0.000 1.117 729 I CA 1.212 62.531 61.300 0.032 0.000 1.404 729 I CB -0.417 37.604 38.000 0.035 0.000 1.071 729 I HN 0.386 nan 8.210 nan 0.000 0.419 730 E N 0.808 121.021 120.200 0.022 0.000 2.077 730 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 730 E C 2.280 178.891 176.600 0.019 0.000 0.989 730 E CA 1.438 57.849 56.400 0.019 0.000 0.800 730 E CB 0.186 29.895 29.700 0.014 0.000 0.746 730 E HN 0.279 nan 8.360 nan 0.000 0.452 731 V N 1.195 121.120 119.914 0.017 0.000 2.379 731 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 731 V C 2.198 178.306 176.094 0.023 0.000 1.044 731 V CA 1.920 64.229 62.300 0.016 0.000 1.036 731 V CB -0.768 31.061 31.823 0.010 0.000 0.664 731 V HN 0.325 nan 8.190 nan 0.000 0.453 732 N N 0.322 119.040 118.700 0.029 0.000 2.120 732 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 732 N C 1.651 177.189 175.510 0.047 0.000 1.024 732 N CA 1.546 54.619 53.050 0.039 0.000 0.852 732 N CB -0.223 38.288 38.487 0.041 0.000 1.003 732 N HN 0.459 nan 8.380 nan 0.000 0.424 733 I N 0.270 120.865 120.570 0.041 0.000 2.179 733 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 733 I C 1.442 177.585 176.117 0.043 0.000 1.088 733 I CA 1.010 62.335 61.300 0.042 0.000 1.357 733 I CB -0.234 37.785 38.000 0.033 0.000 1.051 733 I HN 0.268 nan 8.210 nan 0.000 0.409 734 N N 0.091 118.811 118.700 0.033 0.000 2.422 734 N HA -0.070 4.669 4.740 -0.000 0.000 0.181 734 N C 1.576 177.101 175.510 0.025 0.000 1.080 734 N CA 0.529 53.596 53.050 0.027 0.000 0.893 734 N CB 0.426 38.924 38.487 0.018 0.000 0.973 734 N HN 0.440 nan 8.380 nan 0.000 0.456 735 K N 0.832 121.248 120.400 0.027 0.000 2.214 735 K HA 0.127 4.447 4.320 -0.000 0.000 0.210 735 K C 1.060 177.678 176.600 0.031 0.000 1.036 735 K CA 0.225 56.523 56.287 0.018 0.000 0.958 735 K CB 0.218 32.725 32.500 0.012 0.000 0.973 735 K HN -0.151 nan 8.250 nan 0.000 0.466 736 N N 0.961 119.694 118.700 0.054 0.000 2.396 736 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 736 N C 1.684 177.309 175.510 0.192 0.000 1.028 736 N CA 0.814 53.917 53.050 0.088 0.000 0.893 736 N CB 0.164 38.707 38.487 0.093 0.000 0.967 736 N HN 0.241 nan 8.380 nan 0.000 0.440 737 L N -0.993 120.331 121.223 0.168 0.000 2.379 737 L HA 0.145 4.485 4.340 -0.000 0.000 0.190 737 L C 2.007 178.989 176.870 0.187 0.000 1.111 737 L CA 0.272 55.247 54.840 0.225 0.000 0.820 737 L CB -0.553 41.570 42.059 0.106 0.000 1.046 737 L HN -0.166 nan 8.230 nan 0.000 0.485 738 V N 0.626 120.600 119.914 0.099 0.000 2.379 738 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 738 V C 2.598 178.721 176.094 0.048 0.000 1.044 738 V CA 1.998 64.339 62.300 0.069 0.000 1.036 738 V CB -1.253 30.595 31.823 0.042 0.000 0.664 738 V HN 0.566 nan 8.190 nan 0.000 0.453 739 G N -0.346 108.472 108.800 0.030 0.000 2.421 739 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.216 739 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.216 739 G C 1.852 176.730 174.900 -0.036 0.000 1.171 739 G CA 1.209 46.307 45.100 -0.003 0.000 0.775 739 G HN 0.499 nan 8.290 nan 0.000 0.543 740 S N 0.998 116.661 115.700 -0.061 0.000 2.399 740 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 740 S C 2.743 177.239 174.600 -0.173 0.000 1.022 740 S CA 1.168 59.242 58.200 -0.210 0.000 0.983 740 S CB -0.317 62.608 63.200 -0.457 0.000 0.803 740 S HN 0.601 nan 8.310 nan 0.000 0.480 741 A N 1.780 124.605 122.820 0.009 0.000 1.898 741 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 741 A C 2.048 179.637 177.584 0.008 0.000 1.181 741 A CA 1.366 53.445 52.037 0.071 0.000 0.620 741 A CB -0.489 18.594 19.000 0.138 0.000 0.819 741 A HN 0.366 nan 8.150 nan 0.000 0.442 742 M N -0.290 119.309 119.600 -0.002 0.000 2.296 742 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 742 M C 2.187 178.468 176.300 -0.032 0.000 1.064 742 M CA 1.216 56.509 55.300 -0.012 0.000 1.109 742 M CB -1.511 31.084 32.600 -0.009 0.000 1.396 742 M HN 0.470 nan 8.290 nan 0.000 0.430 743 A N -0.588 122.197 122.820 -0.058 0.000 2.208 743 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 743 A C 1.518 179.052 177.584 -0.084 0.000 1.161 743 A CA 0.786 52.779 52.037 -0.073 0.000 0.782 743 A CB -0.734 18.209 19.000 -0.096 0.000 0.816 743 A HN 0.626 nan 8.150 nan 0.000 0.477 744 G N -0.212 108.540 108.800 -0.081 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 0.155 174.978 174.900 -0.128 0.000 1.089 744 G CA 0.515 45.569 45.100 -0.077 0.000 0.939 744 G HN 1.008 nan 8.290 nan 0.000 0.499 745 S N -0.473 115.099 115.700 -0.214 0.000 2.554 745 S HA 0.726 5.196 4.470 -0.000 0.000 0.278 745 S C 0.509 174.905 174.600 -0.340 0.000 1.242 745 S CA -0.810 57.186 58.200 -0.339 0.000 1.051 745 S CB 0.379 63.243 63.200 -0.559 0.000 0.986 745 S HN 0.399 nan 8.310 nan 0.000 0.502 746 I N 4.404 124.780 120.570 -0.322 0.000 2.390 746 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 746 I C 1.261 177.011 176.117 -0.613 0.000 1.016 746 I CA 0.120 61.209 61.300 -0.352 0.000 1.151 746 I CB 0.169 38.049 38.000 -0.200 0.000 1.293 746 I HN 1.030 nan 8.210 nan 0.000 0.458 747 G N 4.800 112.994 108.800 -1.010 0.000 2.176 747 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 747 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 747 G C 0.804 175.292 174.900 -0.685 0.000 0.979 747 G CA -0.011 44.216 45.100 -1.455 0.000 0.641 747 G HN 0.885 nan 8.290 nan 0.000 0.530 748 G N -0.139 108.293 108.800 -0.613 0.000 4.084 748 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 748 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 748 G C 0.086 174.709 174.900 -0.462 0.000 1.303 748 G CA -0.460 44.384 45.100 -0.427 0.000 1.289 748 G HN 0.397 nan 8.290 nan 0.000 0.609 749 Y N 1.581 121.777 120.300 -0.172 0.000 2.960 749 Y HA 0.234 4.784 4.550 -0.000 0.000 0.393 749 Y C 0.731 176.621 175.900 -0.017 0.000 1.118 749 Y CA -0.761 57.295 58.100 -0.072 0.000 1.850 749 Y CB -0.323 38.118 38.460 -0.031 0.000 1.827 749 Y HN 0.599 nan 8.280 nan 0.000 0.463 750 N N -2.099 116.622 118.700 0.035 0.000 2.934 750 N HA 0.635 5.375 4.740 -0.000 0.000 0.253 750 N C 0.088 175.616 175.510 0.029 0.000 1.466 750 N CA -0.503 52.575 53.050 0.046 0.000 0.858 750 N CB 0.732 39.242 38.487 0.037 0.000 1.459 750 N HN -0.058 nan 8.380 nan 0.000 0.532 751 A N -0.234 122.629 122.820 0.071 0.000 1.850 751 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 751 A C 0.799 178.482 177.584 0.164 0.000 1.208 751 A CA 1.782 53.879 52.037 0.100 0.000 0.609 751 A CB -0.995 18.087 19.000 0.137 0.000 0.860 751 A HN 1.026 nan 8.150 nan 0.000 0.448 752 H N -5.021 114.030 119.070 -0.031 0.000 3.582 752 H HA 0.627 5.182 4.556 -0.000 0.000 0.218 752 H C 0.675 175.979 175.328 -0.040 0.000 1.325 752 H CA 0.178 56.203 56.048 -0.038 0.000 1.176 752 H CB -0.302 29.440 29.762 -0.033 0.000 2.765 752 H HN 0.250 nan 8.280 nan 0.000 0.553 753 A N 1.239 123.962 122.820 -0.163 0.000 1.948 753 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 753 A C 2.571 180.041 177.584 -0.191 0.000 1.177 753 A CA 2.103 54.023 52.037 -0.194 0.000 0.636 753 A CB -0.951 17.991 19.000 -0.098 0.000 0.815 753 A HN 0.796 nan 8.150 nan 0.000 0.449 754 A N -0.043 122.696 122.820 -0.135 0.000 1.978 754 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 754 A C 1.949 179.458 177.584 -0.126 0.000 1.170 754 A CA 1.818 53.778 52.037 -0.129 0.000 0.636 754 A CB -0.616 18.333 19.000 -0.085 0.000 0.810 754 A HN 0.554 nan 8.150 nan 0.000 0.448 755 N N -0.139 118.500 118.700 -0.101 0.000 2.120 755 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 755 N C 1.466 176.916 175.510 -0.099 0.000 1.024 755 N CA 1.612 54.630 53.050 -0.054 0.000 0.852 755 N CB -0.384 38.156 38.487 0.090 0.000 1.003 755 N HN 0.446 nan 8.380 nan 0.000 0.424 756 I N 0.115 120.576 120.570 -0.183 0.000 2.333 756 I HA -0.125 4.045 4.170 -0.000 0.000 0.246 756 I C 2.224 178.262 176.117 -0.131 0.000 1.106 756 I CA 0.462 61.675 61.300 -0.144 0.000 1.411 756 I CB -0.518 37.374 38.000 -0.179 0.000 1.082 756 I HN -0.136 nan 8.210 nan 0.000 0.420 757 V N 0.267 120.059 119.914 -0.203 0.000 2.287 757 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 757 V C 2.484 178.347 176.094 -0.385 0.000 1.053 757 V CA 2.555 64.644 62.300 -0.352 0.000 1.027 757 V CB -1.125 30.420 31.823 -0.464 0.000 0.646 757 V HN 0.457 nan 8.190 nan 0.000 0.447 758 T N 0.262 114.668 114.554 -0.247 0.000 2.708 758 T HA -0.167 4.182 4.350 -0.000 0.000 0.266 758 T C 2.029 176.726 174.700 -0.006 0.000 1.037 758 T CA 1.682 63.709 62.100 -0.123 0.000 1.146 758 T CB -0.443 68.379 68.868 -0.076 0.000 0.865 758 T HN 0.578 nan 8.240 nan 0.000 0.435 759 A N 0.954 123.767 122.820 -0.011 0.000 1.898 759 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 759 A C 2.292 179.911 177.584 0.058 0.000 1.181 759 A CA 1.091 53.143 52.037 0.024 0.000 0.620 759 A CB -0.710 18.296 19.000 0.010 0.000 0.819 759 A HN 0.519 nan 8.150 nan 0.000 0.442 760 I N -1.888 118.726 120.570 0.072 0.000 2.252 760 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 760 I C 2.351 178.591 176.117 0.204 0.000 1.102 760 I CA 1.152 62.522 61.300 0.118 0.000 1.385 760 I CB -0.392 37.680 38.000 0.119 0.000 1.064 760 I HN 0.325 nan 8.210 nan 0.000 0.414 761 Y N 0.872 121.163 120.300 -0.016 0.000 2.145 761 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 761 Y C 2.441 178.339 175.900 -0.003 0.000 1.145 761 Y CA 1.186 59.279 58.100 -0.011 0.000 1.148 761 Y CB -0.676 37.779 38.460 -0.009 0.000 0.981 761 Y HN 0.088 nan 8.280 nan 0.000 0.507 762 I N -0.784 119.883 120.570 0.162 0.000 2.315 762 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 762 I C 2.513 178.665 176.117 0.057 0.000 1.117 762 I CA 1.142 62.495 61.300 0.089 0.000 1.404 762 I CB -0.572 37.471 38.000 0.072 0.000 1.071 762 I HN 0.123 nan 8.210 nan 0.000 0.419 763 A N -0.548 122.306 122.820 0.056 0.000 1.930 763 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 763 A C 2.030 179.625 177.584 0.019 0.000 1.175 763 A CA 1.456 53.514 52.037 0.035 0.000 0.627 763 A CB -0.815 18.206 19.000 0.036 0.000 0.815 763 A HN 0.567 nan 8.150 nan 0.000 0.443 764 C N -0.893 118.413 119.300 0.010 0.000 2.778 764 C HA 0.516 4.976 4.460 -0.000 0.000 0.294 764 C C 1.693 176.652 174.990 -0.053 0.000 1.331 764 C CA -0.171 58.833 59.018 -0.024 0.000 1.741 764 C CB -1.092 26.624 27.740 -0.039 0.000 2.106 764 C HN 1.051 nan 8.230 nan 0.000 0.603 765 G N 1.480 110.260 108.800 -0.032 0.000 2.176 765 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 765 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 765 G C 0.008 174.862 174.900 -0.076 0.000 1.024 765 G CA 0.102 45.180 45.100 -0.036 0.000 0.755 765 G HN 0.525 nan 8.290 nan 0.000 0.507 766 Q N 0.007 119.730 119.800 -0.129 0.000 2.316 766 Q HA 0.351 4.691 4.340 -0.000 0.000 0.215 766 Q C -0.053 175.902 176.000 -0.075 0.000 1.020 766 Q CA -0.609 55.054 55.803 -0.233 0.000 0.970 766 Q CB 0.582 28.903 28.738 -0.695 0.000 1.187 766 Q HN 0.305 nan 8.270 nan 0.000 0.546 767 D N 0.268 120.637 120.400 -0.052 0.000 2.374 767 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 767 D C 0.358 176.763 176.300 0.176 0.000 1.229 767 D CA -0.064 53.968 54.000 0.054 0.000 0.895 767 D CB 0.791 41.617 40.800 0.044 0.000 1.046 767 D HN 0.532 nan 8.370 nan 0.000 0.498 768 A N 3.725 126.646 122.820 0.168 0.000 2.070 768 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 768 A C 2.078 179.732 177.584 0.118 0.000 1.159 768 A CA 1.500 53.650 52.037 0.189 0.000 0.656 768 A CB -0.175 18.896 19.000 0.118 0.000 0.800 768 A HN 0.603 nan 8.150 nan 0.000 0.453 769 A N -0.568 122.308 122.820 0.093 0.000 2.070 769 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 769 A C 1.907 179.532 177.584 0.069 0.000 1.159 769 A CA 1.338 53.413 52.037 0.064 0.000 0.656 769 A CB -0.432 18.601 19.000 0.055 0.000 0.800 769 A HN 0.661 nan 8.150 nan 0.000 0.453 770 Q N -0.288 119.581 119.800 0.114 0.000 2.482 770 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 770 Q C 1.360 177.409 176.000 0.082 0.000 0.961 770 Q CA 0.748 56.624 55.803 0.123 0.000 0.945 770 Q CB -0.381 28.465 28.738 0.179 0.000 1.012 770 Q HN 0.998 nan 8.270 nan 0.000 0.515 771 N N -1.023 117.680 118.700 0.005 0.000 2.443 771 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 771 N C 1.389 176.855 175.510 -0.073 0.000 1.037 771 N CA 0.655 53.628 53.050 -0.129 0.000 0.896 771 N CB -0.049 38.338 38.487 -0.167 0.000 0.959 771 N HN -0.072 nan 8.380 nan 0.000 0.442 772 V N 0.355 120.254 119.914 -0.025 0.000 2.231 772 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 772 V C 2.470 178.555 176.094 -0.015 0.000 1.054 772 V CA 2.268 64.556 62.300 -0.020 0.000 1.015 772 V CB -1.165 30.658 31.823 -0.001 0.000 0.638 772 V HN 0.699 nan 8.190 nan 0.000 0.444 773 G N -1.858 106.948 108.800 0.010 0.000 2.545 773 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 773 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 773 G C 1.728 176.651 174.900 0.038 0.000 1.144 773 G CA 0.744 45.864 45.100 0.032 0.000 0.813 773 G HN 0.482 nan 8.290 nan 0.000 0.531 774 S N 1.171 116.882 115.700 0.019 0.000 2.442 774 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 774 S C 2.456 177.027 174.600 -0.047 0.000 1.007 774 S CA 1.146 59.351 58.200 0.007 0.000 0.965 774 S CB -0.052 63.149 63.200 0.002 0.000 0.773 774 S HN 0.311 nan 8.310 nan 0.000 0.504 775 S N 1.711 117.367 115.700 -0.074 0.000 2.527 775 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 775 S C 0.466 175.058 174.600 -0.014 0.000 0.985 775 S CA -0.167 57.985 58.200 -0.079 0.000 0.921 775 S CB -0.227 62.910 63.200 -0.105 0.000 0.772 775 S HN 0.446 nan 8.310 nan 0.000 0.529 776 N N 1.818 120.543 118.700 0.042 0.000 2.294 776 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 776 N C -0.529 175.121 175.510 0.232 0.000 1.281 776 N CA 0.480 53.612 53.050 0.136 0.000 0.846 776 N CB 0.196 38.865 38.487 0.304 0.000 1.061 776 N HN 0.295 nan 8.380 nan 0.000 0.478 777 C N 3.887 123.335 119.300 0.247 0.000 3.199 777 C HA 0.532 4.991 4.460 -0.000 0.000 0.392 777 C C -0.864 174.308 174.990 0.303 0.000 1.050 777 C CA -0.986 58.185 59.018 0.257 0.000 1.222 777 C CB 0.355 28.155 27.740 0.100 0.000 1.595 777 C HN 0.753 nan 8.230 nan 0.000 0.560 778 I N 5.026 125.814 120.570 0.362 0.000 2.406 778 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 778 I C -0.164 176.050 176.117 0.162 0.000 0.999 778 I CA 0.326 61.809 61.300 0.306 0.000 1.124 778 I CB 1.819 40.038 38.000 0.364 0.000 1.289 778 I HN 0.759 nan 8.210 nan 0.000 0.441 779 T N 8.254 122.886 114.554 0.129 0.000 2.756 779 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 779 T C -0.301 174.439 174.700 0.067 0.000 0.985 779 T CA -0.353 61.791 62.100 0.073 0.000 0.955 779 T CB 0.657 69.562 68.868 0.062 0.000 0.930 779 T HN 0.344 nan 8.240 nan 0.000 0.451 780 L N 3.922 125.173 121.223 0.046 0.000 2.334 780 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 780 L C -0.214 176.685 176.870 0.048 0.000 1.013 780 L CA -0.871 54.005 54.840 0.061 0.000 0.816 780 L CB 1.762 43.873 42.059 0.087 0.000 1.278 780 L HN 0.422 nan 8.230 nan 0.000 0.431 781 M N 2.765 122.411 119.600 0.076 0.000 2.433 781 M HA 0.453 4.933 4.480 -0.000 0.000 0.290 781 M C -1.184 175.189 176.300 0.123 0.000 1.173 781 M CA -0.486 54.865 55.300 0.085 0.000 0.905 781 M CB 3.076 35.704 32.600 0.048 0.000 1.692 781 M HN 0.685 nan 8.290 nan 0.000 0.462 782 E N 1.299 121.602 120.200 0.172 0.000 2.445 782 E HA 0.821 5.171 4.350 -0.000 0.000 0.279 782 E C -1.504 175.166 176.600 0.117 0.000 1.018 782 E CA -1.249 55.226 56.400 0.126 0.000 0.816 782 E CB 1.591 31.354 29.700 0.105 0.000 1.356 782 E HN 0.662 nan 8.360 nan 0.000 0.462 783 A N 0.762 123.622 122.820 0.067 0.000 2.351 783 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 783 A C -0.122 177.488 177.584 0.043 0.000 1.087 783 A CA 0.104 52.172 52.037 0.052 0.000 0.798 783 A CB 1.031 20.049 19.000 0.030 0.000 1.033 783 A HN 0.451 nan 8.150 nan 0.000 0.488 784 S N -0.742 114.985 115.700 0.045 0.000 2.625 784 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 784 S C -0.129 174.486 174.600 0.025 0.000 1.161 784 S CA 0.748 58.967 58.200 0.032 0.000 0.820 784 S CB 1.151 64.398 63.200 0.080 0.000 1.137 784 S HN 2.794 nan 8.310 nan 0.000 0.470 785 G N 2.358 111.166 108.800 0.013 0.000 2.757 785 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.638 785 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.638 785 G C -2.018 172.885 174.900 0.004 0.000 1.344 785 G CA -0.112 44.996 45.100 0.012 0.000 0.855 785 G HN 0.602 nan 8.290 nan 0.000 0.537 786 P HA -0.028 nan 4.420 nan 0.000 0.216 786 P C 1.607 178.908 177.300 0.002 0.000 1.153 786 P CA 2.725 65.826 63.100 0.001 0.000 0.844 786 P CB -0.205 31.496 31.700 0.002 0.000 0.787 787 T N -5.408 109.150 114.554 0.005 0.000 3.145 787 T HA 0.224 4.574 4.350 -0.000 0.000 0.255 787 T C 0.668 175.372 174.700 0.008 0.000 1.039 787 T CA -0.211 61.893 62.100 0.006 0.000 0.928 787 T CB -1.021 67.851 68.868 0.006 0.000 1.029 787 T HN -0.089 nan 8.240 nan 0.000 0.554 788 N N 1.214 119.919 118.700 0.009 0.000 2.741 788 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 788 N C 0.305 175.826 175.510 0.018 0.000 1.115 788 N CA 1.203 54.261 53.050 0.012 0.000 0.724 788 N CB -1.285 37.206 38.487 0.008 0.000 1.090 788 N HN 0.767 nan 8.380 nan 0.000 0.558 789 E N -0.974 119.237 120.200 0.019 0.000 2.498 789 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 789 E C -0.607 176.009 176.600 0.027 0.000 1.013 789 E CA -0.192 56.221 56.400 0.020 0.000 0.927 789 E CB 0.390 30.100 29.700 0.016 0.000 1.012 789 E HN 0.369 nan 8.360 nan 0.000 0.482 790 D N 1.037 121.457 120.400 0.033 0.000 2.264 790 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 790 D C -0.486 175.850 176.300 0.061 0.000 1.070 790 D CA -0.410 53.616 54.000 0.043 0.000 0.912 790 D CB 1.795 42.623 40.800 0.047 0.000 1.193 790 D HN -0.040 nan 8.370 nan 0.000 0.427 791 L N 3.051 124.310 121.223 0.060 0.000 2.255 791 L HA 0.211 4.551 4.340 -0.000 0.000 0.289 791 L C -1.219 175.709 176.870 0.097 0.000 1.046 791 L CA -0.713 54.169 54.840 0.070 0.000 0.816 791 L CB 0.386 42.467 42.059 0.037 0.000 1.197 791 L HN 0.251 nan 8.230 nan 0.000 0.427 792 Y N 6.235 126.541 120.300 0.011 0.000 2.365 792 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 792 Y C -0.596 175.312 175.900 0.013 0.000 1.016 792 Y CA -0.317 57.789 58.100 0.011 0.000 1.196 792 Y CB 0.806 39.271 38.460 0.008 0.000 1.167 792 Y HN 0.668 nan 8.280 nan 0.000 0.509 793 I N 6.164 126.398 120.570 -0.559 0.000 2.646 793 I HA 0.632 4.801 4.170 -0.000 0.000 0.299 793 I C -1.217 174.528 176.117 -0.621 0.000 1.036 793 I CA -0.425 60.617 61.300 -0.430 0.000 1.074 793 I CB 1.551 39.439 38.000 -0.187 0.000 1.258 793 I HN 0.752 nan 8.210 nan 0.000 0.430 794 S N 5.750 121.238 115.700 -0.353 0.000 2.540 794 S HA 0.647 5.117 4.470 -0.000 0.000 0.275 794 S C -1.300 173.254 174.600 -0.077 0.000 1.123 794 S CA -0.699 57.370 58.200 -0.218 0.000 0.907 794 S CB 1.371 64.490 63.200 -0.136 0.000 1.081 794 S HN 0.688 nan 8.310 nan 0.000 0.476 795 C N 2.251 121.522 119.300 -0.048 0.000 2.408 795 C HA 0.853 5.313 4.460 -0.000 0.000 0.321 795 C C -0.047 174.947 174.990 0.006 0.000 1.245 795 C CA -0.323 58.692 59.018 -0.005 0.000 1.523 795 C CB 1.223 28.956 27.740 -0.012 0.000 2.178 795 C HN 0.968 nan 8.230 nan 0.000 0.488 796 T N 4.634 119.209 114.554 0.035 0.000 2.809 796 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 796 T C -0.471 174.259 174.700 0.050 0.000 0.992 796 T CA -0.239 61.870 62.100 0.016 0.000 0.957 796 T CB 0.801 69.660 68.868 -0.014 0.000 0.942 796 T HN 0.568 nan 8.240 nan 0.000 0.439 797 M N 5.132 124.745 119.600 0.021 0.000 2.007 797 M HA 0.268 4.748 4.480 -0.000 0.000 0.285 797 M C -1.964 174.341 176.300 0.009 0.000 0.893 797 M CA -2.054 53.279 55.300 0.056 0.000 0.925 797 M CB 2.580 35.205 32.600 0.042 0.000 1.568 797 M HN 0.260 nan 8.290 nan 0.000 0.414 798 P HA -0.009 nan 4.420 nan 0.000 0.236 798 P C 0.232 177.520 177.300 -0.020 0.000 1.177 798 P CA 0.767 63.816 63.100 -0.085 0.000 0.773 798 P CB 0.226 31.785 31.700 -0.235 0.000 0.878 799 S N -1.056 114.668 115.700 0.040 0.000 2.569 799 S HA 0.340 4.810 4.470 -0.000 0.000 0.215 799 S C -0.110 174.529 174.600 0.065 0.000 1.096 799 S CA -0.670 57.560 58.200 0.050 0.000 1.183 799 S CB -1.154 62.092 63.200 0.076 0.000 1.324 799 S HN -0.088 nan 8.310 nan 0.000 0.421 800 I N 2.294 122.900 120.570 0.060 0.000 2.363 800 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 800 I C 0.048 176.228 176.117 0.104 0.000 1.075 800 I CA 0.004 61.362 61.300 0.097 0.000 1.333 800 I CB 0.465 38.515 38.000 0.083 0.000 1.415 800 I HN 0.399 nan 8.210 nan 0.000 0.502 801 E N 7.425 127.717 120.200 0.154 0.000 2.081 801 E HA 0.618 4.968 4.350 -0.000 0.000 0.281 801 E C -0.702 175.931 176.600 0.056 0.000 0.986 801 E CA -0.164 56.298 56.400 0.103 0.000 0.796 801 E CB 1.733 31.500 29.700 0.111 0.000 1.085 801 E HN 0.472 nan 8.360 nan 0.000 0.398 802 I N 1.620 122.172 120.570 -0.031 0.000 3.004 802 I HA 0.697 4.867 4.170 -0.000 0.000 0.305 802 I C -0.893 175.151 176.117 -0.120 0.000 1.312 802 I CA -0.478 60.738 61.300 -0.140 0.000 0.992 802 I CB 2.160 40.099 38.000 -0.101 0.000 1.282 802 I HN 0.579 nan 8.210 nan 0.000 0.449 803 G N 0.892 109.598 108.800 -0.156 0.000 2.673 803 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 803 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 803 G C -0.432 174.396 174.900 -0.119 0.000 1.450 803 G CA 0.231 45.260 45.100 -0.119 0.000 0.837 803 G HN 0.604 nan 8.290 nan 0.000 0.505 804 T N -2.692 111.805 114.554 -0.095 0.000 3.043 804 T HA 0.473 4.823 4.350 -0.000 0.000 0.272 804 T C 0.111 174.774 174.700 -0.063 0.000 0.990 804 T CA 0.054 62.107 62.100 -0.078 0.000 0.897 804 T CB 0.316 69.144 68.868 -0.067 0.000 1.111 804 T HN 0.635 nan 8.240 nan 0.000 0.529 805 V N 0.718 120.594 119.914 -0.064 0.000 2.876 805 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 805 V C 0.664 176.734 176.094 -0.040 0.000 1.085 805 V CA -0.081 62.191 62.300 -0.046 0.000 0.945 805 V CB 0.937 32.735 31.823 -0.042 0.000 1.017 805 V HN 0.855 nan 8.190 nan 0.000 0.428 806 G N 2.011 110.796 108.800 -0.026 0.000 2.730 806 G HA2 0.437 4.397 3.960 -0.000 0.000 0.686 806 G HA3 0.437 4.397 3.960 -0.000 0.000 0.686 806 G C 0.487 175.375 174.900 -0.020 0.000 1.343 806 G CA -0.165 44.925 45.100 -0.017 0.000 0.826 806 G HN 2.421 nan 8.290 nan 0.000 0.582 807 G N -0.253 108.542 108.800 -0.008 0.000 2.574 807 G HA2 0.167 4.126 3.960 -0.000 0.000 0.286 807 G HA3 0.167 4.126 3.960 -0.000 0.000 0.286 807 G C 1.929 176.828 174.900 -0.002 0.000 1.212 807 G CA 1.941 47.039 45.100 -0.003 0.000 0.979 807 G HN 2.521 nan 8.290 nan 0.000 0.557 808 G N -0.561 108.236 108.800 -0.004 0.000 2.559 808 G HA2 0.197 4.157 3.960 -0.000 0.000 0.216 808 G HA3 0.197 4.157 3.960 -0.000 0.000 0.216 808 G C 1.809 176.701 174.900 -0.013 0.000 1.126 808 G CA 2.201 47.302 45.100 0.002 0.000 0.778 808 G HN 1.931 nan 8.290 nan 0.000 0.543 809 T N -1.852 112.685 114.554 -0.029 0.000 3.160 809 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 809 T C 1.768 176.451 174.700 -0.028 0.000 1.147 809 T CA 0.683 62.762 62.100 -0.035 0.000 1.064 809 T CB -0.171 68.666 68.868 -0.051 0.000 0.949 809 T HN 0.098 nan 8.240 nan 0.000 0.526 810 N N 0.849 119.537 118.700 -0.021 0.000 2.422 810 N HA 0.237 4.977 4.740 -0.000 0.000 0.181 810 N C 0.283 175.775 175.510 -0.030 0.000 1.080 810 N CA 0.149 53.186 53.050 -0.022 0.000 0.893 810 N CB -0.079 38.400 38.487 -0.014 0.000 0.973 810 N HN 0.504 nan 8.380 nan 0.000 0.456 811 L N 0.785 121.993 121.223 -0.025 0.000 2.395 811 L HA 0.225 4.564 4.340 -0.000 0.000 0.269 811 L C 1.675 178.514 176.870 -0.051 0.000 1.133 811 L CA -0.403 54.414 54.840 -0.039 0.000 0.812 811 L CB 1.204 43.265 42.059 0.004 0.000 1.125 811 L HN -0.087 nan 8.230 nan 0.000 0.452 812 L N 2.332 123.503 121.223 -0.087 0.000 2.056 812 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 812 L C -0.420 176.414 176.870 -0.059 0.000 1.078 812 L CA 1.201 55.993 54.840 -0.081 0.000 0.749 812 L CB -1.284 40.708 42.059 -0.112 0.000 0.901 812 L HN 0.586 nan 8.230 nan 0.000 0.433 813 P HA -0.167 nan 4.420 nan 0.000 0.217 813 P C 1.378 178.669 177.300 -0.016 0.000 1.150 813 P CA 1.121 64.202 63.100 -0.031 0.000 0.832 813 P CB 0.093 31.784 31.700 -0.015 0.000 0.787 814 Q N -0.633 119.160 119.800 -0.012 0.000 2.119 814 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 814 Q C 2.283 178.272 176.000 -0.017 0.000 0.972 814 Q CA 1.356 57.153 55.803 -0.010 0.000 0.847 814 Q CB -0.674 28.059 28.738 -0.008 0.000 0.903 814 Q HN 0.373 nan 8.270 nan 0.000 0.433 815 Q N -0.701 119.084 119.800 -0.024 0.000 2.224 815 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 815 Q C 1.922 177.912 176.000 -0.017 0.000 0.970 815 Q CA 0.965 56.754 55.803 -0.024 0.000 0.865 815 Q CB -0.088 28.632 28.738 -0.029 0.000 0.922 815 Q HN 0.424 nan 8.270 nan 0.000 0.445 816 A N 0.103 122.913 122.820 -0.017 0.000 1.902 816 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 816 A C 2.240 179.823 177.584 -0.001 0.000 1.181 816 A CA 1.261 53.291 52.037 -0.011 0.000 0.623 816 A CB -0.846 18.146 19.000 -0.014 0.000 0.818 816 A HN 0.484 nan 8.150 nan 0.000 0.443 817 C N -0.834 118.466 119.300 0.000 0.000 2.440 817 C HA 0.029 4.489 4.460 -0.000 0.000 0.278 817 C C 2.618 177.613 174.990 0.008 0.000 1.295 817 C CA 0.831 59.854 59.018 0.008 0.000 1.738 817 C CB -1.472 26.273 27.740 0.008 0.000 1.987 817 C HN 0.614 nan 8.230 nan 0.000 0.492 818 L N 0.152 121.374 121.223 -0.002 0.000 2.093 818 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 818 L C 2.731 179.607 176.870 0.011 0.000 1.085 818 L CA 1.445 56.282 54.840 -0.005 0.000 0.755 818 L CB -0.661 41.386 42.059 -0.020 0.000 0.904 818 L HN 0.430 nan 8.230 nan 0.000 0.435 819 Q N -0.717 119.089 119.800 0.010 0.000 2.230 819 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 819 Q C 2.323 178.341 176.000 0.031 0.000 0.963 819 Q CA 1.155 56.968 55.803 0.016 0.000 0.866 819 Q CB -0.040 28.701 28.738 0.005 0.000 0.931 819 Q HN 0.524 nan 8.270 nan 0.000 0.452 820 M N 0.025 119.645 119.600 0.034 0.000 2.108 820 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 820 M C 1.672 178.028 176.300 0.094 0.000 1.066 820 M CA 1.464 56.794 55.300 0.050 0.000 1.107 820 M CB -0.062 32.566 32.600 0.046 0.000 1.356 820 M HN 0.208 nan 8.290 nan 0.000 0.406 821 L N -1.056 120.232 121.223 0.108 0.000 2.558 821 L HA 0.181 4.520 4.340 -0.000 0.000 0.225 821 L C 1.223 178.222 176.870 0.216 0.000 1.128 821 L CA 0.195 55.154 54.840 0.198 0.000 0.868 821 L CB -0.439 41.667 42.059 0.079 0.000 1.006 821 L HN 0.592 nan 8.230 nan 0.000 0.454 822 G N 0.878 109.748 108.800 0.118 0.000 2.182 822 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 822 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 822 G C 0.538 175.480 174.900 0.071 0.000 1.042 822 G CA 0.366 45.522 45.100 0.093 0.000 0.775 822 G HN 0.360 nan 8.290 nan 0.000 0.501 823 V N -3.553 116.386 119.914 0.041 0.000 3.330 823 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 823 V C 0.716 176.805 176.094 -0.009 0.000 1.481 823 V CA 0.437 62.743 62.300 0.011 0.000 1.068 823 V CB 0.847 32.662 31.823 -0.013 0.000 0.935 823 V HN 0.421 nan 8.190 nan 0.000 0.453 824 Q N 2.224 122.022 119.800 -0.003 0.000 2.300 824 Q HA 0.455 4.795 4.340 -0.000 0.000 0.280 824 Q C 0.678 176.668 176.000 -0.015 0.000 1.033 824 Q CA 1.916 57.711 55.803 -0.013 0.000 0.903 824 Q CB 0.778 29.511 28.738 -0.009 0.000 1.195 824 Q HN 1.199 nan 8.270 nan 0.000 0.386 825 G N 2.532 111.318 108.800 -0.024 0.000 2.782 825 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.228 825 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.228 825 G C -0.713 174.171 174.900 -0.027 0.000 1.372 825 G CA -0.344 44.743 45.100 -0.022 0.000 0.862 825 G HN 1.002 nan 8.290 nan 0.000 0.547 826 A N -1.147 121.661 122.820 -0.020 0.000 2.371 826 A HA 0.560 4.880 4.320 -0.000 0.000 0.257 826 A C 0.829 178.408 177.584 -0.008 0.000 1.089 826 A CA 0.694 52.715 52.037 -0.026 0.000 0.794 826 A CB 0.856 19.853 19.000 -0.005 0.000 1.029 826 A HN 2.263 nan 8.150 nan 0.000 0.488 827 C N 3.177 122.469 119.300 -0.013 0.000 2.303 827 C HA 0.383 4.843 4.460 -0.000 0.000 0.341 827 C C 1.695 176.704 174.990 0.031 0.000 1.244 827 C CA -0.625 58.397 59.018 0.006 0.000 1.765 827 C CB -1.092 26.647 27.740 -0.001 0.000 2.379 827 C HN 1.009 nan 8.230 nan 0.000 0.530 828 K N 2.901 123.323 120.400 0.037 0.000 2.001 828 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 828 K C 0.982 177.615 176.600 0.054 0.000 1.048 828 K CA 1.820 58.138 56.287 0.052 0.000 0.932 828 K CB -0.065 32.458 32.500 0.038 0.000 0.715 828 K HN 0.566 nan 8.250 nan 0.000 0.437 829 D N 0.238 120.662 120.400 0.040 0.000 2.234 829 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 829 D C 0.061 176.386 176.300 0.042 0.000 0.962 829 D CA 0.888 54.910 54.000 0.037 0.000 0.855 829 D CB -0.053 40.763 40.800 0.027 0.000 0.951 829 D HN 0.173 nan 8.370 nan 0.000 0.500 830 N N 0.242 118.967 118.700 0.041 0.000 2.725 830 N HA 0.175 4.915 4.740 -0.000 0.000 0.248 830 N C -2.924 172.605 175.510 0.031 0.000 1.402 830 N CA -1.661 51.411 53.050 0.038 0.000 0.766 830 N CB 1.092 39.594 38.487 0.025 0.000 1.223 830 N HN -0.277 nan 8.380 nan 0.000 0.515 831 P HA 0.173 nan 4.420 nan 0.000 0.260 831 P C 0.793 178.058 177.300 -0.058 0.000 1.185 831 P CA 0.955 64.067 63.100 0.019 0.000 0.763 831 P CB 0.397 32.212 31.700 0.192 0.000 0.776 832 G N 3.070 111.798 108.800 -0.119 0.000 2.179 832 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 832 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 832 G C 1.011 175.873 174.900 -0.063 0.000 0.990 832 G CA 0.332 45.363 45.100 -0.114 0.000 0.646 832 G HN 0.514 nan 8.290 nan 0.000 0.517 833 E N 0.992 121.168 120.200 -0.040 0.000 2.158 833 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 833 E C 2.201 178.787 176.600 -0.023 0.000 0.982 833 E CA 1.576 57.964 56.400 -0.020 0.000 0.823 833 E CB -0.265 29.434 29.700 -0.001 0.000 0.766 833 E HN 0.412 nan 8.360 nan 0.000 0.468 834 N N 0.367 119.048 118.700 -0.031 0.000 2.106 834 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 834 N C 1.554 177.034 175.510 -0.050 0.000 1.029 834 N CA 1.638 54.669 53.050 -0.031 0.000 0.848 834 N CB -0.590 37.878 38.487 -0.032 0.000 1.007 834 N HN 0.284 nan 8.380 nan 0.000 0.423 835 A N 1.175 123.955 122.820 -0.065 0.000 1.930 835 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 835 A C 2.241 179.788 177.584 -0.062 0.000 1.175 835 A CA 1.048 53.041 52.037 -0.073 0.000 0.627 835 A CB -0.362 18.587 19.000 -0.086 0.000 0.815 835 A HN 0.200 nan 8.150 nan 0.000 0.443 836 R N -1.171 119.298 120.500 -0.051 0.000 2.081 836 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 836 R C 2.499 178.771 176.300 -0.048 0.000 1.131 836 R CA 1.706 57.781 56.100 -0.041 0.000 0.960 836 R CB -0.221 30.062 30.300 -0.029 0.000 0.856 836 R HN 0.630 nan 8.270 nan 0.000 0.436 837 Q N 0.849 120.620 119.800 -0.049 0.000 2.079 837 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 837 Q C 1.857 177.776 176.000 -0.135 0.000 0.974 837 Q CA 1.291 57.051 55.803 -0.070 0.000 0.840 837 Q CB -0.242 28.478 28.738 -0.030 0.000 0.898 837 Q HN 0.218 nan 8.270 nan 0.000 0.430 838 L N 0.045 121.202 121.223 -0.111 0.000 2.083 838 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 838 L C 2.028 178.840 176.870 -0.095 0.000 1.083 838 L CA 2.089 56.856 54.840 -0.122 0.000 0.752 838 L CB -1.023 40.980 42.059 -0.094 0.000 0.899 838 L HN 0.255 nan 8.230 nan 0.000 0.433 839 A N -0.510 122.271 122.820 -0.066 0.000 1.930 839 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 839 A C 2.405 179.958 177.584 -0.052 0.000 1.175 839 A CA 1.595 53.612 52.037 -0.032 0.000 0.627 839 A CB -0.472 18.516 19.000 -0.021 0.000 0.815 839 A HN 0.480 nan 8.150 nan 0.000 0.443 840 R N -0.574 119.878 120.500 -0.080 0.000 2.081 840 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 840 R C 1.915 178.132 176.300 -0.139 0.000 1.131 840 R CA 1.575 57.621 56.100 -0.090 0.000 0.960 840 R CB -0.452 29.798 30.300 -0.084 0.000 0.856 840 R HN 0.562 nan 8.270 nan 0.000 0.436 841 I N 0.062 120.495 120.570 -0.229 0.000 2.315 841 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 841 I C 2.112 178.141 176.117 -0.146 0.000 1.117 841 I CA 0.975 62.097 61.300 -0.296 0.000 1.404 841 I CB -0.112 37.617 38.000 -0.450 0.000 1.071 841 I HN -0.016 nan 8.210 nan 0.000 0.419 842 V N -0.170 119.693 119.914 -0.085 0.000 2.358 842 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 842 V C 2.524 178.592 176.094 -0.043 0.000 1.047 842 V CA 1.893 64.175 62.300 -0.030 0.000 1.035 842 V CB -0.415 31.436 31.823 0.047 0.000 0.658 842 V HN 0.639 nan 8.190 nan 0.000 0.452 843 C N 0.755 120.029 119.300 -0.043 0.000 2.440 843 C HA -0.006 4.454 4.460 -0.000 0.000 0.278 843 C C 2.932 177.896 174.990 -0.044 0.000 1.295 843 C CA 0.852 59.847 59.018 -0.038 0.000 1.738 843 C CB -1.459 26.263 27.740 -0.029 0.000 1.987 843 C HN 0.634 nan 8.230 nan 0.000 0.492 844 G N -0.523 108.246 108.800 -0.051 0.000 2.408 844 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 844 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 844 G C 1.768 176.647 174.900 -0.035 0.000 1.150 844 G CA 1.564 46.640 45.100 -0.040 0.000 0.776 844 G HN 0.540 nan 8.290 nan 0.000 0.542 845 T N 0.728 115.255 114.554 -0.046 0.000 2.857 845 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 845 T C 2.514 177.181 174.700 -0.056 0.000 1.048 845 T CA 0.863 62.940 62.100 -0.038 0.000 1.139 845 T CB -0.097 68.748 68.868 -0.039 0.000 0.874 845 T HN 0.048 nan 8.240 nan 0.000 0.455 846 V N 1.800 121.670 119.914 -0.072 0.000 2.343 846 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 846 V C 2.445 178.493 176.094 -0.077 0.000 1.051 846 V CA 1.783 64.021 62.300 -0.103 0.000 1.036 846 V CB -0.544 31.224 31.823 -0.091 0.000 0.654 846 V HN 0.491 nan 8.190 nan 0.000 0.451 847 M N -0.301 119.270 119.600 -0.050 0.000 2.159 847 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 847 M C 2.090 178.376 176.300 -0.023 0.000 1.063 847 M CA 2.040 57.318 55.300 -0.038 0.000 1.110 847 M CB -0.239 32.334 32.600 -0.045 0.000 1.374 847 M HN 0.359 nan 8.290 nan 0.000 0.411 848 A N -0.031 122.778 122.820 -0.018 0.000 1.898 848 A HA -0.030 4.289 4.320 -0.000 0.000 0.216 848 A C 2.247 179.845 177.584 0.023 0.000 1.181 848 A CA 1.736 53.774 52.037 0.002 0.000 0.620 848 A CB -1.548 17.456 19.000 0.006 0.000 0.819 848 A HN 0.613 nan 8.150 nan 0.000 0.442 849 G N -0.591 108.214 108.800 0.007 0.000 2.408 849 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 849 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 849 G C 1.409 176.430 174.900 0.202 0.000 1.150 849 G CA 0.925 46.067 45.100 0.071 0.000 0.776 849 G HN 0.460 nan 8.290 nan 0.000 0.542 850 E N 0.459 120.704 120.200 0.076 0.000 2.031 850 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 850 E C 2.662 179.309 176.600 0.078 0.000 0.994 850 E CA 0.370 56.831 56.400 0.101 0.000 0.800 850 E CB -0.520 29.202 29.700 0.036 0.000 0.752 850 E HN 0.393 nan 8.360 nan 0.000 0.447 851 L N 0.684 121.932 121.223 0.042 0.000 2.013 851 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 851 L C 2.729 179.618 176.870 0.033 0.000 1.073 851 L CA 1.517 56.372 54.840 0.025 0.000 0.753 851 L CB -0.361 41.705 42.059 0.010 0.000 0.890 851 L HN 0.126 nan 8.230 nan 0.000 0.432 852 S N -0.606 115.124 115.700 0.049 0.000 2.357 852 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 852 S C 1.794 176.404 174.600 0.017 0.000 1.031 852 S CA 1.141 59.363 58.200 0.036 0.000 0.982 852 S CB -0.159 63.069 63.200 0.048 0.000 0.853 852 S HN 0.288 nan 8.310 nan 0.000 0.458 853 L N 1.611 122.848 121.223 0.023 0.000 2.072 853 L HA 0.140 4.480 4.340 -0.000 0.000 0.205 853 L C 2.147 178.990 176.870 -0.044 0.000 1.079 853 L CA 1.767 56.563 54.840 -0.073 0.000 0.752 853 L CB -0.703 41.199 42.059 -0.262 0.000 0.906 853 L HN 0.280 nan 8.230 nan 0.000 0.436 854 M N -0.599 119.001 119.600 -0.001 0.000 2.213 854 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 854 M C 2.327 178.626 176.300 -0.002 0.000 1.062 854 M CA 1.542 56.843 55.300 0.003 0.000 1.105 854 M CB -1.572 31.040 32.600 0.021 0.000 1.385 854 M HN 0.448 nan 8.290 nan 0.000 0.417 855 A N 0.067 122.887 122.820 0.000 0.000 1.929 855 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 855 A C 2.430 180.009 177.584 -0.008 0.000 1.176 855 A CA 1.704 53.740 52.037 -0.001 0.000 0.628 855 A CB -0.723 18.279 19.000 0.003 0.000 0.816 855 A HN 0.452 nan 8.150 nan 0.000 0.444 856 A N -0.171 122.638 122.820 -0.017 0.000 1.930 856 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 856 A C 2.124 179.693 177.584 -0.025 0.000 1.175 856 A CA 1.422 53.444 52.037 -0.024 0.000 0.627 856 A CB -0.539 18.438 19.000 -0.038 0.000 0.815 856 A HN 0.462 nan 8.150 nan 0.000 0.443 857 L N -1.022 120.184 121.223 -0.028 0.000 2.156 857 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 857 L C 3.025 179.886 176.870 -0.014 0.000 1.095 857 L CA 0.872 55.697 54.840 -0.025 0.000 0.770 857 L CB -0.474 41.568 42.059 -0.028 0.000 0.914 857 L HN 0.433 nan 8.230 nan 0.000 0.439 858 A N 0.098 122.912 122.820 -0.009 0.000 1.897 858 A HA -0.054 4.265 4.320 -0.000 0.000 0.215 858 A C 2.473 180.054 177.584 -0.004 0.000 1.181 858 A CA 1.413 53.448 52.037 -0.003 0.000 0.620 858 A CB -0.549 18.452 19.000 0.001 0.000 0.821 858 A HN 0.354 nan 8.150 nan 0.000 0.443 859 A N -1.220 121.597 122.820 -0.005 0.000 2.066 859 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 859 A C 1.647 179.227 177.584 -0.007 0.000 1.157 859 A CA 1.504 53.538 52.037 -0.005 0.000 0.670 859 A CB -1.194 17.803 19.000 -0.005 0.000 0.804 859 A HN 2.141 nan 8.150 nan 0.000 0.453 860 G N 0.000 108.794 108.800 -0.009 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 45.094 45.100 -0.010 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925