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 2iir_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVLVINSGS SSIKYQLIEM EGEKVLCKGI AERIGIEGSR LVHRVGDEKH DATA SEQUENCE VIERELPDHE EALKLILNTL VDEKLGVIKD LKEIDAVGHR VVHGGERFKE DATA SEQUENCE SVLVDEEVLK AIEEVSPLAP LHNPANLMGI KAAMKLLPGV PNVAVFDTAF DATA SEQUENCE HQTIPQKAYL YAIPYEYYEK YKIRRYGFHG TSHRYVSKRA AEILGKKLEE DATA SEQUENCE LKIITCHIGN GASVAAVKYG KCVDTSMGFT PLEGLVMGTR SGDLDPAIPF DATA SEQUENCE FIMEKEGISP QEMYDILNKK SGVYGLSKGF SSDMRDIEEA ALKGDEWCKL DATA SEQUENCE VLEIYDYRIA KYIGAYAAAM NGVDAIVFTA GVGENSPITR EDVCSYLEFL DATA SEQUENCE GVKLDKQKNE ETIRGKEGII STPDSRVKVL VVPTNEELMI ARDTKEIVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 R N 2.673 123.169 120.500 -0.007 0.000 2.275 2 R HA 0.647 4.987 4.340 -0.000 0.000 0.326 2 R C -1.219 175.072 176.300 -0.016 0.000 0.973 2 R CA -0.548 55.546 56.100 -0.009 0.000 0.854 2 R CB 1.827 32.123 30.300 -0.006 0.000 1.156 2 R HN 0.414 nan 8.270 nan 0.000 0.487 3 V N 4.812 124.714 119.914 -0.020 0.000 2.427 3 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 3 V C -0.330 175.743 176.094 -0.035 0.000 1.034 3 V CA -0.864 61.416 62.300 -0.033 0.000 0.893 3 V CB 1.550 33.349 31.823 -0.040 0.000 0.982 3 V HN 0.498 nan 8.190 nan 0.000 0.452 4 L N 6.915 128.107 121.223 -0.052 0.000 2.257 4 L HA 0.559 4.899 4.340 -0.000 0.000 0.290 4 L C -0.332 176.479 176.870 -0.098 0.000 1.044 4 L CA 0.300 55.108 54.840 -0.054 0.000 0.810 4 L CB 1.317 43.335 42.059 -0.068 0.000 1.193 4 L HN 0.450 nan 8.230 nan 0.000 0.425 5 V N 7.141 127.017 119.914 -0.064 0.000 2.370 5 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 5 V C 0.284 176.333 176.094 -0.075 0.000 1.029 5 V CA -0.312 61.928 62.300 -0.099 0.000 0.870 5 V CB 1.235 33.014 31.823 -0.073 0.000 0.984 5 V HN 0.646 nan 8.190 nan 0.000 0.451 6 I N 4.518 124.995 120.570 -0.156 0.000 2.530 6 I HA 0.459 4.629 4.170 -0.000 0.000 0.297 6 I C -0.070 176.035 176.117 -0.020 0.000 1.011 6 I CA -0.356 60.897 61.300 -0.078 0.000 1.107 6 I CB 1.918 39.827 38.000 -0.151 0.000 1.285 6 I HN 0.678 nan 8.210 nan 0.000 0.436 7 N N 4.189 122.914 118.700 0.042 0.000 2.609 7 N HA 0.235 4.975 4.740 -0.000 0.000 0.268 7 N C -1.361 174.206 175.510 0.094 0.000 1.106 7 N CA -0.359 52.724 53.050 0.055 0.000 0.823 7 N CB 1.026 39.531 38.487 0.030 0.000 1.263 7 N HN 0.587 nan 8.380 nan 0.000 0.533 8 S N 1.382 117.151 115.700 0.115 0.000 2.410 8 S HA 0.557 5.027 4.470 -0.000 0.000 0.304 8 S C 0.636 175.316 174.600 0.132 0.000 1.095 8 S CA -0.760 57.531 58.200 0.151 0.000 1.089 8 S CB 1.537 64.835 63.200 0.163 0.000 0.968 8 S HN 0.497 nan 8.310 nan 0.000 0.480 9 G N 1.380 110.277 108.800 0.162 0.000 2.511 9 G HA2 0.443 4.403 3.960 -0.000 0.000 0.316 9 G HA3 0.443 4.403 3.960 -0.000 0.000 0.316 9 G C 0.922 175.942 174.900 0.200 0.000 1.210 9 G CA -0.414 44.775 45.100 0.148 0.000 0.969 9 G HN 0.831 nan 8.290 nan 0.000 0.492 10 S N -1.022 114.746 115.700 0.113 0.000 2.402 10 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 10 S C 1.993 176.682 174.600 0.149 0.000 1.030 10 S CA 1.972 60.246 58.200 0.123 0.000 1.003 10 S CB -0.146 63.060 63.200 0.011 0.000 0.813 10 S HN 0.436 nan 8.310 nan 0.000 0.477 11 S N 0.408 116.156 115.700 0.081 0.000 2.523 11 S HA 0.415 4.885 4.470 -0.000 0.000 0.217 11 S C 0.171 174.753 174.600 -0.030 0.000 0.996 11 S CA 0.089 58.296 58.200 0.011 0.000 0.921 11 S CB 0.050 63.254 63.200 0.005 0.000 0.829 11 S HN 0.847 nan 8.310 nan 0.000 0.495 12 S N 0.138 115.851 115.700 0.021 0.000 2.552 12 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 12 S C -1.313 173.339 174.600 0.086 0.000 1.150 12 S CA -0.934 57.270 58.200 0.007 0.000 0.849 12 S CB 0.853 64.067 63.200 0.024 0.000 1.113 12 S HN 0.183 nan 8.310 nan 0.000 0.458 13 I N 1.933 122.553 120.570 0.084 0.000 2.404 13 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 13 I C -0.317 175.884 176.117 0.141 0.000 0.992 13 I CA -0.699 60.688 61.300 0.145 0.000 1.149 13 I CB 1.976 40.074 38.000 0.163 0.000 1.315 13 I HN 0.811 nan 8.210 nan 0.000 0.446 14 K N 6.414 126.885 120.400 0.119 0.000 2.397 14 K HA 0.599 4.919 4.320 -0.000 0.000 0.253 14 K C -1.538 175.108 176.600 0.077 0.000 0.932 14 K CA -0.784 55.536 56.287 0.055 0.000 0.795 14 K CB 1.779 34.267 32.500 -0.020 0.000 1.159 14 K HN 0.564 nan 8.250 nan 0.000 0.424 15 Y N -0.742 119.554 120.300 -0.008 0.000 2.536 15 Y HA 0.518 5.068 4.550 0.000 0.000 0.347 15 Y C -1.024 174.866 175.900 -0.016 0.000 1.000 15 Y CA -1.126 56.958 58.100 -0.026 0.000 1.051 15 Y CB 1.956 40.395 38.460 -0.035 0.000 1.259 15 Y HN 0.576 nan 8.280 nan 0.000 0.468 16 Q N 2.254 122.121 119.800 0.110 0.000 2.372 16 Q HA 0.505 4.845 4.340 -0.000 0.000 0.273 16 Q C -2.027 174.040 176.000 0.112 0.000 1.078 16 Q CA -1.188 54.657 55.803 0.070 0.000 0.806 16 Q CB 3.342 32.071 28.738 -0.016 0.000 1.332 16 Q HN 0.789 nan 8.270 nan 0.000 0.435 17 L N 3.615 124.908 121.223 0.117 0.000 2.301 17 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 17 L C -1.403 175.488 176.870 0.036 0.000 1.022 17 L CA -0.042 54.840 54.840 0.071 0.000 0.854 17 L CB 0.725 42.836 42.059 0.087 0.000 1.226 17 L HN 0.541 nan 8.230 nan 0.000 0.429 18 I N 3.614 124.190 120.570 0.009 0.000 2.392 18 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 18 I C 0.265 176.380 176.117 -0.003 0.000 0.985 18 I CA -0.572 60.727 61.300 -0.002 0.000 1.221 18 I CB 1.555 39.543 38.000 -0.020 0.000 1.366 18 I HN 0.457 nan 8.210 nan 0.000 0.467 19 E N 6.975 127.175 120.200 -0.000 0.000 1.993 19 E HA 0.144 4.494 4.350 -0.000 0.000 0.271 19 E C 0.770 177.368 176.600 -0.003 0.000 1.008 19 E CA -0.437 55.963 56.400 -0.000 0.000 0.814 19 E CB 0.800 30.502 29.700 0.004 0.000 1.098 19 E HN 0.571 nan 8.360 nan 0.000 0.407 20 M N 2.166 121.763 119.600 -0.005 0.000 2.147 20 M HA -0.284 4.196 4.480 -0.000 0.000 0.253 20 M C 1.452 177.752 176.300 -0.000 0.000 1.075 20 M CA 1.897 57.194 55.300 -0.005 0.000 1.085 20 M CB -0.948 31.648 32.600 -0.006 0.000 1.305 20 M HN 0.485 nan 8.290 nan 0.000 0.409 21 E N -0.592 119.609 120.200 0.001 0.000 2.049 21 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 21 E C 2.046 178.649 176.600 0.004 0.000 1.007 21 E CA 1.681 58.083 56.400 0.003 0.000 0.809 21 E CB -0.502 29.200 29.700 0.003 0.000 0.749 21 E HN 0.676 nan 8.360 nan 0.000 0.450 22 G N -0.191 108.611 108.800 0.004 0.000 2.838 22 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.210 22 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.210 22 G C 0.176 175.079 174.900 0.004 0.000 1.153 22 G CA -0.079 45.024 45.100 0.005 0.000 0.778 22 G HN 0.207 nan 8.290 nan 0.000 0.539 23 E N -0.543 119.658 120.200 0.002 0.000 2.389 23 E HA -0.169 4.181 4.350 -0.000 0.000 0.243 23 E C -0.293 176.305 176.600 -0.003 0.000 1.154 23 E CA 0.537 56.936 56.400 -0.001 0.000 0.723 23 E CB -0.891 28.812 29.700 0.005 0.000 1.261 23 E HN 0.464 nan 8.360 nan 0.000 0.390 24 K N 0.287 120.687 120.400 -0.001 0.000 2.206 24 K HA 0.397 4.717 4.320 -0.000 0.000 0.264 24 K C -0.131 176.469 176.600 -0.000 0.000 0.967 24 K CA -0.642 55.645 56.287 -0.000 0.000 0.844 24 K CB 2.001 34.503 32.500 0.003 0.000 1.099 24 K HN -0.132 nan 8.250 nan 0.000 0.441 25 V N 5.722 125.634 119.914 -0.002 0.000 2.415 25 V HA -0.047 4.073 4.120 -0.000 0.000 0.267 25 V C 1.080 177.183 176.094 0.015 0.000 1.042 25 V CA 0.068 62.370 62.300 0.002 0.000 1.000 25 V CB 0.580 32.398 31.823 -0.009 0.000 1.015 25 V HN 0.696 nan 8.190 nan 0.000 0.478 26 L N 5.565 126.806 121.223 0.030 0.000 2.109 26 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 26 L C 0.941 177.849 176.870 0.062 0.000 1.086 26 L CA 1.236 56.100 54.840 0.041 0.000 0.760 26 L CB -0.472 41.614 42.059 0.045 0.000 0.910 26 L HN 0.961 nan 8.230 nan 0.000 0.437 27 C N -2.418 116.939 119.300 0.095 0.000 3.303 27 C HA 0.646 5.106 4.460 -0.000 0.000 0.340 27 C C -0.795 174.279 174.990 0.140 0.000 1.274 27 C CA -1.384 57.714 59.018 0.134 0.000 1.234 27 C CB 1.440 29.346 27.740 0.277 0.000 1.532 27 C HN 0.459 nan 8.230 nan 0.000 0.483 28 K N 1.964 122.405 120.400 0.068 0.000 2.522 28 K HA 0.980 5.300 4.320 -0.000 0.000 0.275 28 K C -0.296 176.087 176.600 -0.362 0.000 1.006 28 K CA 0.019 56.211 56.287 -0.160 0.000 0.890 28 K CB 1.837 34.243 32.500 -0.156 0.000 1.475 28 K HN 2.326 nan 8.250 nan 0.000 0.441 29 G N 0.273 108.483 108.800 -0.984 0.000 2.341 29 G HA2 0.463 4.423 3.960 -0.000 0.000 0.299 29 G HA3 0.463 4.423 3.960 -0.000 0.000 0.299 29 G C -2.060 172.438 174.900 -0.671 0.000 1.274 29 G CA -0.722 43.947 45.100 -0.718 0.000 0.853 29 G HN 0.736 nan 8.290 nan 0.000 0.493 30 I N -0.204 120.256 120.570 -0.184 0.000 2.680 30 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 30 I C -0.492 175.689 176.117 0.107 0.000 1.244 30 I CA -1.061 60.233 61.300 -0.010 0.000 1.042 30 I CB 1.927 39.909 38.000 -0.030 0.000 1.277 30 I HN 1.000 nan 8.210 nan 0.000 0.423 31 A N 6.646 129.545 122.820 0.131 0.000 2.260 31 A HA 0.572 4.892 4.320 -0.000 0.000 0.312 31 A C -0.453 177.146 177.584 0.024 0.000 1.321 31 A CA -0.298 51.785 52.037 0.076 0.000 0.928 31 A CB 0.386 19.422 19.000 0.059 0.000 1.158 31 A HN 0.794 nan 8.150 nan 0.000 0.542 32 E N 0.923 121.130 120.200 0.012 0.000 2.227 32 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 32 E C -0.323 176.264 176.600 -0.022 0.000 0.990 32 E CA -0.889 55.509 56.400 -0.004 0.000 0.856 32 E CB 0.920 30.622 29.700 0.003 0.000 1.159 32 E HN 0.630 nan 8.360 nan 0.000 0.401 33 R N 0.888 121.371 120.500 -0.027 0.000 3.422 33 R HA -0.200 4.140 4.340 -0.000 0.000 0.267 33 R C -0.445 175.824 176.300 -0.051 0.000 1.074 33 R CA 0.138 56.219 56.100 -0.031 0.000 0.718 33 R CB -2.055 28.234 30.300 -0.019 0.000 1.157 33 R HN 0.521 nan 8.270 nan 0.000 0.440 34 I N 0.425 120.941 120.570 -0.090 0.000 2.668 34 I HA 0.008 4.177 4.170 -0.000 0.000 0.285 34 I C 1.766 177.827 176.117 -0.094 0.000 1.168 34 I CA 1.620 62.839 61.300 -0.134 0.000 1.424 34 I CB 0.676 38.496 38.000 -0.300 0.000 1.377 34 I HN 0.582 nan 8.210 nan 0.000 0.560 35 G N 5.823 114.585 108.800 -0.065 0.000 2.336 35 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.233 35 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.233 35 G C 0.312 175.198 174.900 -0.023 0.000 1.053 35 G CA -0.179 44.901 45.100 -0.034 0.000 0.625 35 G HN 0.512 nan 8.290 nan 0.000 0.511 36 I N 1.248 121.803 120.570 -0.026 0.000 2.934 36 I HA 0.487 4.657 4.170 -0.000 0.000 0.315 36 I C 0.857 176.965 176.117 -0.016 0.000 0.997 36 I CA -0.806 60.483 61.300 -0.018 0.000 1.184 36 I CB 1.041 39.032 38.000 -0.016 0.000 1.400 36 I HN 0.243 nan 8.210 nan 0.000 0.549 37 E N 1.353 121.546 120.200 -0.012 0.000 2.383 37 E HA 0.260 4.610 4.350 -0.000 0.000 0.264 37 E C 0.576 177.170 176.600 -0.009 0.000 1.050 37 E CA 0.541 56.935 56.400 -0.010 0.000 0.896 37 E CB 0.653 30.349 29.700 -0.007 0.000 0.982 37 E HN 0.809 nan 8.360 nan 0.000 0.424 38 G N 3.004 111.800 108.800 -0.007 0.000 2.295 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 38 G C 0.003 174.900 174.900 -0.006 0.000 1.055 38 G CA 0.460 45.557 45.100 -0.005 0.000 0.922 38 G HN 0.633 nan 8.290 nan 0.000 0.503 39 S N -0.748 114.946 115.700 -0.011 0.000 2.579 39 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 39 S C 0.432 175.029 174.600 -0.005 0.000 1.345 39 S CA 0.455 58.646 58.200 -0.014 0.000 1.031 39 S CB 1.610 64.794 63.200 -0.027 0.000 0.892 39 S HN 1.497 nan 8.310 nan 0.000 0.529 40 R N 0.064 120.564 120.500 0.001 0.000 2.712 40 R HA 0.680 5.020 4.340 -0.000 0.000 0.272 40 R C -2.085 174.233 176.300 0.030 0.000 1.032 40 R CA -1.145 54.964 56.100 0.015 0.000 0.874 40 R CB 0.770 31.081 30.300 0.019 0.000 1.256 40 R HN 0.550 nan 8.270 nan 0.000 0.468 41 L N 1.408 122.661 121.223 0.050 0.000 2.305 41 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 41 L C -1.364 175.574 176.870 0.114 0.000 1.013 41 L CA -0.642 54.250 54.840 0.086 0.000 0.819 41 L CB 2.118 44.225 42.059 0.080 0.000 1.227 41 L HN 0.535 nan 8.230 nan 0.000 0.417 42 V N 5.551 125.535 119.914 0.115 0.000 2.350 42 V HA 0.338 4.458 4.120 -0.000 0.000 0.276 42 V C -0.424 175.783 176.094 0.189 0.000 1.028 42 V CA -0.385 61.985 62.300 0.116 0.000 0.860 42 V CB 0.879 32.731 31.823 0.048 0.000 0.990 42 V HN 0.799 nan 8.190 nan 0.000 0.453 43 H N 6.147 125.282 119.070 0.108 0.000 2.589 43 H HA 0.590 5.146 4.556 -0.000 0.000 0.335 43 H C -0.527 174.880 175.328 0.131 0.000 1.019 43 H CA -1.017 55.125 56.048 0.156 0.000 1.213 43 H CB 1.104 30.999 29.762 0.221 0.000 1.472 43 H HN 0.567 nan 8.280 nan 0.000 0.508 44 R N 3.987 124.471 120.500 -0.026 0.000 2.387 44 R HA 0.370 4.710 4.340 -0.000 0.000 0.314 44 R C -1.127 175.070 176.300 -0.171 0.000 0.958 44 R CA -0.790 55.239 56.100 -0.118 0.000 0.846 44 R CB 2.215 32.473 30.300 -0.069 0.000 1.147 44 R HN 0.247 nan 8.270 nan 0.000 0.447 45 V N 3.749 123.565 119.914 -0.163 0.000 2.320 45 V HA 0.423 4.543 4.120 -0.000 0.000 0.268 45 V C 0.903 176.969 176.094 -0.045 0.000 1.021 45 V CA 0.068 62.310 62.300 -0.097 0.000 0.813 45 V CB 0.477 32.239 31.823 -0.101 0.000 1.054 45 V HN 1.114 nan 8.190 nan 0.000 0.444 46 G N 4.527 113.305 108.800 -0.036 0.000 2.565 46 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.295 46 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.295 46 G C 0.542 175.415 174.900 -0.044 0.000 1.165 46 G CA 0.759 45.841 45.100 -0.030 0.000 0.977 46 G HN 0.532 nan 8.290 nan 0.000 0.546 47 D N 2.062 122.437 120.400 -0.042 0.000 2.183 47 D HA 0.135 4.775 4.640 -0.000 0.000 0.203 47 D C 1.323 177.572 176.300 -0.086 0.000 0.969 47 D CA 1.232 55.200 54.000 -0.053 0.000 0.842 47 D CB -0.093 40.682 40.800 -0.041 0.000 0.957 47 D HN 0.682 nan 8.370 nan 0.000 0.484 48 E N 0.768 120.906 120.200 -0.103 0.000 2.338 48 E HA 0.201 4.551 4.350 -0.000 0.000 0.272 48 E C 0.105 176.539 176.600 -0.276 0.000 1.029 48 E CA -0.123 56.148 56.400 -0.214 0.000 0.872 48 E CB 1.260 30.854 29.700 -0.176 0.000 1.015 48 E HN -0.107 nan 8.360 nan 0.000 0.417 49 K N 3.425 123.607 120.400 -0.364 0.000 2.483 49 K HA 0.183 4.503 4.320 -0.000 0.000 0.256 49 K C -1.225 175.170 176.600 -0.341 0.000 0.961 49 K CA -0.540 55.593 56.287 -0.257 0.000 0.873 49 K CB 0.598 33.016 32.500 -0.137 0.000 1.107 49 K HN 0.537 nan 8.250 nan 0.000 0.432 50 H N 2.515 121.578 119.070 -0.013 0.000 2.467 50 H HA 0.268 4.824 4.556 0.000 0.000 0.326 50 H C -0.698 174.666 175.328 0.061 0.000 1.094 50 H CA -0.773 55.291 56.048 0.027 0.000 1.253 50 H CB 1.915 31.704 29.762 0.045 0.000 1.439 50 H HN 0.190 nan 8.280 nan 0.000 0.479 51 V N 5.965 125.965 119.914 0.143 0.000 2.347 51 V HA 0.228 4.348 4.120 -0.000 0.000 0.280 51 V C 0.317 176.468 176.094 0.095 0.000 1.021 51 V CA -0.464 61.896 62.300 0.099 0.000 0.847 51 V CB 1.024 32.877 31.823 0.051 0.000 0.990 51 V HN 0.565 nan 8.190 nan 0.000 0.444 52 I N 5.043 125.665 120.570 0.087 0.000 2.355 52 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 52 I C 0.104 176.244 176.117 0.037 0.000 0.999 52 I CA -0.609 60.726 61.300 0.059 0.000 1.163 52 I CB 1.460 39.492 38.000 0.052 0.000 1.316 52 I HN 0.502 nan 8.210 nan 0.000 0.454 53 E N 7.431 127.647 120.200 0.027 0.000 2.289 53 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 53 E C -0.447 176.158 176.600 0.009 0.000 1.032 53 E CA -0.272 56.137 56.400 0.016 0.000 0.854 53 E CB 2.223 31.931 29.700 0.013 0.000 1.046 53 E HN 0.509 nan 8.360 nan 0.000 0.409 54 R N 1.916 122.418 120.500 0.003 0.000 2.739 54 R HA 0.066 4.406 4.340 -0.000 0.000 0.266 54 R C -1.201 175.094 176.300 -0.008 0.000 1.044 54 R CA -0.506 55.592 56.100 -0.003 0.000 0.885 54 R CB 1.286 31.582 30.300 -0.005 0.000 1.260 54 R HN 0.456 nan 8.270 nan 0.000 0.477 55 E N 3.095 123.289 120.200 -0.010 0.000 2.415 55 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 55 E C -0.673 175.916 176.600 -0.019 0.000 1.016 55 E CA 0.415 56.807 56.400 -0.013 0.000 0.924 55 E CB 0.581 30.274 29.700 -0.011 0.000 0.961 55 E HN 0.245 nan 8.360 nan 0.000 0.459 56 L N 6.824 128.031 121.223 -0.027 0.000 2.366 56 L HA 0.251 4.591 4.340 -0.000 0.000 0.266 56 L C -1.653 175.192 176.870 -0.043 0.000 1.010 56 L CA -1.606 53.212 54.840 -0.037 0.000 0.879 56 L CB 1.362 43.391 42.059 -0.051 0.000 1.228 56 L HN 0.423 nan 8.230 nan 0.000 0.439 57 P HA -0.068 nan 4.420 nan 0.000 0.222 57 P C -0.296 176.992 177.300 -0.021 0.000 1.153 57 P CA 1.077 64.164 63.100 -0.021 0.000 0.798 57 P CB 0.227 31.922 31.700 -0.009 0.000 0.796 58 D N -2.914 117.473 120.400 -0.021 0.000 2.752 58 D HA 0.065 4.705 4.640 -0.000 0.000 0.313 58 D C 0.675 176.960 176.300 -0.024 0.000 1.225 58 D CA -0.749 53.255 54.000 0.007 0.000 0.976 58 D CB -0.155 40.688 40.800 0.071 0.000 1.443 58 D HN -0.183 nan 8.370 nan 0.000 0.515 59 H N -0.646 118.426 119.070 0.002 0.000 2.423 59 H HA 0.022 4.578 4.556 -0.000 0.000 0.297 59 H C 1.626 176.955 175.328 0.001 0.000 1.075 59 H CA 1.899 57.951 56.048 0.006 0.000 1.342 59 H CB 0.236 30.004 29.762 0.011 0.000 1.395 59 H HN 0.600 nan 8.280 nan 0.000 0.530 60 E N 0.713 120.982 120.200 0.115 0.000 2.017 60 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 60 E C 1.650 178.262 176.600 0.020 0.000 0.997 60 E CA 1.064 57.496 56.400 0.054 0.000 0.804 60 E CB 0.201 29.922 29.700 0.036 0.000 0.757 60 E HN 0.334 nan 8.360 nan 0.000 0.448 61 E N 0.229 120.434 120.200 0.009 0.000 2.209 61 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 61 E C 1.747 178.334 176.600 -0.023 0.000 0.993 61 E CA 0.982 57.376 56.400 -0.010 0.000 0.819 61 E CB -0.303 29.390 29.700 -0.012 0.000 0.745 61 E HN 0.397 nan 8.360 nan 0.000 0.477 62 A N 0.797 123.602 122.820 -0.025 0.000 1.873 62 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 62 A C 2.215 179.777 177.584 -0.036 0.000 1.186 62 A CA 1.127 53.141 52.037 -0.037 0.000 0.616 62 A CB -0.577 18.384 19.000 -0.065 0.000 0.823 62 A HN 0.266 nan 8.150 nan 0.000 0.442 63 L N -0.057 121.157 121.223 -0.015 0.000 2.131 63 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 63 L C 2.215 179.039 176.870 -0.076 0.000 1.092 63 L CA 2.408 57.225 54.840 -0.040 0.000 0.759 63 L CB -0.579 41.482 42.059 0.003 0.000 0.903 63 L HN 0.462 nan 8.230 nan 0.000 0.435 64 K N -0.832 119.537 120.400 -0.052 0.000 2.009 64 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 64 K C 2.122 178.673 176.600 -0.083 0.000 1.049 64 K CA 2.036 58.288 56.287 -0.059 0.000 0.929 64 K CB -0.449 32.029 32.500 -0.038 0.000 0.714 64 K HN 0.293 nan 8.250 nan 0.000 0.440 65 L N 1.395 122.572 121.223 -0.077 0.000 2.079 65 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 65 L C 1.868 178.650 176.870 -0.148 0.000 1.081 65 L CA 1.564 56.352 54.840 -0.087 0.000 0.752 65 L CB -0.246 41.778 42.059 -0.059 0.000 0.896 65 L HN 0.291 nan 8.230 nan 0.000 0.433 66 I N -1.274 119.176 120.570 -0.201 0.000 2.142 66 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 66 I C 2.361 178.255 176.117 -0.373 0.000 1.078 66 I CA 1.456 62.522 61.300 -0.389 0.000 1.343 66 I CB -0.393 37.298 38.000 -0.515 0.000 1.046 66 I HN 0.226 nan 8.210 nan 0.000 0.405 67 L N 0.448 121.519 121.223 -0.253 0.000 2.012 67 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 67 L C 2.408 179.186 176.870 -0.154 0.000 1.073 67 L CA 1.328 56.053 54.840 -0.192 0.000 0.748 67 L CB -0.883 41.100 42.059 -0.127 0.000 0.891 67 L HN 0.345 nan 8.230 nan 0.000 0.431 68 N N -0.159 118.464 118.700 -0.128 0.000 2.094 68 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 68 N C 1.861 177.308 175.510 -0.104 0.000 1.023 68 N CA 2.268 55.261 53.050 -0.096 0.000 0.857 68 N CB -0.473 37.968 38.487 -0.076 0.000 1.013 68 N HN 0.494 nan 8.380 nan 0.000 0.426 69 T N -1.061 113.403 114.554 -0.150 0.000 3.067 69 T HA 0.145 4.495 4.350 -0.000 0.000 0.261 69 T C 2.071 176.682 174.700 -0.149 0.000 1.110 69 T CA 0.120 62.133 62.100 -0.146 0.000 1.113 69 T CB -0.283 68.482 68.868 -0.171 0.000 0.917 69 T HN 0.081 nan 8.240 nan 0.000 0.499 70 L N 0.420 121.528 121.223 -0.193 0.000 2.265 70 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 70 L C 2.410 179.257 176.870 -0.039 0.000 1.117 70 L CA 0.728 55.503 54.840 -0.108 0.000 0.782 70 L CB -0.241 41.733 42.059 -0.141 0.000 0.914 70 L HN 0.244 nan 8.230 nan 0.000 0.441 71 V N -1.851 118.033 119.914 -0.051 0.000 3.212 71 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 71 V C 0.473 176.552 176.094 -0.024 0.000 1.151 71 V CA -0.049 62.231 62.300 -0.033 0.000 1.119 71 V CB 0.198 31.997 31.823 -0.040 0.000 0.838 71 V HN 0.341 nan 8.190 nan 0.000 0.470 72 D N 1.990 122.372 120.400 -0.031 0.000 2.662 72 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 72 D C 1.204 177.493 176.300 -0.019 0.000 1.129 72 D CA 0.452 54.436 54.000 -0.027 0.000 0.851 72 D CB 0.517 41.297 40.800 -0.033 0.000 1.152 72 D HN 0.664 nan 8.370 nan 0.000 0.507 73 E N 2.715 122.904 120.200 -0.018 0.000 2.365 73 E HA 0.002 4.352 4.350 -0.000 0.000 0.188 73 E C 0.779 177.367 176.600 -0.020 0.000 1.102 73 E CA -0.001 56.390 56.400 -0.014 0.000 0.927 73 E CB 0.271 29.965 29.700 -0.011 0.000 1.073 73 E HN 0.421 nan 8.360 nan 0.000 0.467 74 K N 0.341 120.721 120.400 -0.034 0.000 2.286 74 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 74 K C 1.332 177.874 176.600 -0.096 0.000 1.078 74 K CA 0.296 56.552 56.287 -0.052 0.000 0.957 74 K CB 0.428 32.894 32.500 -0.057 0.000 1.018 74 K HN 0.147 nan 8.250 nan 0.000 0.484 75 L N 0.274 121.428 121.223 -0.116 0.000 2.769 75 L HA 0.299 4.639 4.340 -0.000 0.000 0.240 75 L C 0.912 177.813 176.870 0.051 0.000 1.163 75 L CA -0.641 54.100 54.840 -0.165 0.000 0.962 75 L CB 0.895 42.812 42.059 -0.237 0.000 1.258 75 L HN 0.012 nan 8.230 nan 0.000 0.513 76 G N -0.466 108.356 108.800 0.037 0.000 2.537 76 G HA2 0.447 4.407 3.960 -0.000 0.000 0.297 76 G HA3 0.447 4.407 3.960 -0.000 0.000 0.297 76 G C 0.271 175.211 174.900 0.067 0.000 1.310 76 G CA -0.181 44.961 45.100 0.070 0.000 1.027 76 G HN -0.165 nan 8.290 nan 0.000 0.505 77 V N -0.553 119.396 119.914 0.059 0.000 3.283 77 V HA 0.245 4.365 4.120 -0.000 0.000 0.265 77 V C -0.038 176.073 176.094 0.028 0.000 1.672 77 V CA 0.258 62.590 62.300 0.052 0.000 1.020 77 V CB -0.127 31.748 31.823 0.087 0.000 0.854 77 V HN 0.642 nan 8.190 nan 0.000 0.408 78 I N -3.450 117.129 120.570 0.016 0.000 2.686 78 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 78 I C 0.815 176.930 176.117 -0.003 0.000 1.114 78 I CA -0.735 60.567 61.300 0.004 0.000 1.038 78 I CB 2.082 40.081 38.000 -0.002 0.000 1.238 78 I HN -0.222 nan 8.210 nan 0.000 0.420 79 K N 1.663 122.061 120.400 -0.004 0.000 2.002 79 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 79 K C -0.226 176.367 176.600 -0.011 0.000 1.048 79 K CA 1.496 57.779 56.287 -0.007 0.000 0.930 79 K CB -0.160 32.337 32.500 -0.005 0.000 0.714 79 K HN 0.673 nan 8.250 nan 0.000 0.438 80 D N -0.928 119.464 120.400 -0.012 0.000 2.494 80 D HA 0.229 4.869 4.640 -0.000 0.000 0.259 80 D C 0.794 177.082 176.300 -0.021 0.000 1.109 80 D CA -0.453 53.538 54.000 -0.015 0.000 1.040 80 D CB 1.238 42.030 40.800 -0.013 0.000 1.175 80 D HN -0.166 nan 8.370 nan 0.000 0.584 81 L N 0.333 121.542 121.223 -0.024 0.000 2.509 81 L HA 0.121 4.461 4.340 -0.000 0.000 0.222 81 L C 1.950 178.807 176.870 -0.023 0.000 1.123 81 L CA 0.411 55.233 54.840 -0.029 0.000 0.856 81 L CB -0.002 42.037 42.059 -0.033 0.000 0.985 81 L HN 0.287 nan 8.230 nan 0.000 0.456 82 K N 0.210 120.600 120.400 -0.017 0.000 2.362 82 K HA -0.137 4.183 4.320 -0.000 0.000 0.200 82 K C 1.702 178.294 176.600 -0.012 0.000 1.046 82 K CA 0.709 56.988 56.287 -0.013 0.000 0.952 82 K CB 0.263 32.757 32.500 -0.010 0.000 0.753 82 K HN 0.272 nan 8.250 nan 0.000 0.466 83 E N 0.485 120.677 120.200 -0.013 0.000 2.150 83 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 83 E C 0.461 177.054 176.600 -0.012 0.000 0.985 83 E CA 0.633 57.026 56.400 -0.011 0.000 0.814 83 E CB -0.050 29.644 29.700 -0.010 0.000 0.752 83 E HN 0.349 nan 8.360 nan 0.000 0.466 84 I N 3.219 123.778 120.570 -0.018 0.000 2.576 84 I HA -0.084 4.086 4.170 -0.000 0.000 0.288 84 I C 1.163 177.270 176.117 -0.017 0.000 1.126 84 I CA 0.126 61.414 61.300 -0.021 0.000 1.362 84 I CB 0.310 38.291 38.000 -0.031 0.000 1.419 84 I HN -0.146 nan 8.210 nan 0.000 0.533 85 D N 5.530 125.921 120.400 -0.015 0.000 2.249 85 D HA 0.154 4.794 4.640 -0.000 0.000 0.205 85 D C 0.601 176.894 176.300 -0.012 0.000 0.962 85 D CA 0.676 54.669 54.000 -0.011 0.000 0.860 85 D CB 0.628 41.423 40.800 -0.008 0.000 0.955 85 D HN 0.640 nan 8.370 nan 0.000 0.505 86 A N -0.255 122.554 122.820 -0.018 0.000 2.601 86 A HA 0.522 4.842 4.320 -0.000 0.000 0.291 86 A C -1.550 176.010 177.584 -0.039 0.000 1.075 86 A CA -0.565 51.460 52.037 -0.020 0.000 0.671 86 A CB 1.540 20.530 19.000 -0.017 0.000 1.277 86 A HN -0.124 nan 8.150 nan 0.000 0.417 87 V N 0.680 120.568 119.914 -0.042 0.000 2.483 87 V HA 0.708 4.828 4.120 -0.000 0.000 0.297 87 V C 0.562 176.560 176.094 -0.160 0.000 1.027 87 V CA 0.007 62.240 62.300 -0.112 0.000 0.855 87 V CB 1.711 33.475 31.823 -0.098 0.000 0.995 87 V HN 1.439 nan 8.190 nan 0.000 0.424 88 G N 2.955 111.614 108.800 -0.236 0.000 2.368 88 G HA2 0.617 4.577 3.960 -0.000 0.000 0.320 88 G HA3 0.617 4.577 3.960 -0.000 0.000 0.320 88 G C -0.736 173.959 174.900 -0.341 0.000 1.158 88 G CA -0.361 44.616 45.100 -0.204 0.000 0.912 88 G HN 0.696 nan 8.290 nan 0.000 0.456 89 H N 1.518 120.516 119.070 -0.120 0.000 2.469 89 H HA 0.320 4.876 4.556 -0.000 0.000 0.342 89 H C -0.249 174.976 175.328 -0.172 0.000 1.115 89 H CA -0.606 55.367 56.048 -0.126 0.000 1.204 89 H CB 2.438 32.118 29.762 -0.137 0.000 1.492 89 H HN 0.453 nan 8.280 nan 0.000 0.499 90 R N 2.843 123.332 120.500 -0.017 0.000 2.248 90 R HA 0.276 4.616 4.340 -0.000 0.000 0.328 90 R C -1.239 175.030 176.300 -0.052 0.000 1.067 90 R CA -0.402 55.664 56.100 -0.056 0.000 0.924 90 R CB 0.132 30.419 30.300 -0.022 0.000 1.013 90 R HN 0.277 nan 8.270 nan 0.000 0.454 91 V N 6.439 126.270 119.914 -0.139 0.000 2.357 91 V HA 0.085 4.205 4.120 -0.000 0.000 0.284 91 V C 1.297 177.441 176.094 0.084 0.000 1.018 91 V CA -0.505 61.758 62.300 -0.061 0.000 0.841 91 V CB 1.551 33.259 31.823 -0.192 0.000 0.991 91 V HN 0.730 nan 8.190 nan 0.000 0.437 92 V N 3.484 123.473 119.914 0.124 0.000 2.233 92 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 92 V C 0.971 177.231 176.094 0.277 0.000 1.050 92 V CA 1.723 64.112 62.300 0.149 0.000 1.010 92 V CB -0.377 31.464 31.823 0.029 0.000 0.637 92 V HN 0.836 nan 8.190 nan 0.000 0.444 93 H N -1.046 118.161 119.070 0.227 0.000 2.539 93 H HA 0.474 5.030 4.556 -0.000 0.000 0.332 93 H C 0.651 176.065 175.328 0.143 0.000 1.031 93 H CA 0.361 56.516 56.048 0.179 0.000 1.206 93 H CB 1.703 31.522 29.762 0.095 0.000 1.446 93 H HN 0.175 nan 8.280 nan 0.000 0.496 94 G N 2.201 111.138 108.800 0.229 0.000 2.850 94 G HA2 0.318 4.278 3.960 -0.000 0.000 0.211 94 G HA3 0.318 4.278 3.960 -0.000 0.000 0.211 94 G C 0.755 175.674 174.900 0.031 0.000 1.124 94 G CA 0.415 45.469 45.100 -0.076 0.000 0.769 94 G HN 1.018 nan 8.290 nan 0.000 0.535 95 G N 0.712 109.581 108.800 0.115 0.000 2.601 95 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 95 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 95 G C 0.598 175.498 174.900 0.001 0.000 1.294 95 G CA 0.347 45.391 45.100 -0.093 0.000 0.912 95 G HN 0.274 nan 8.290 nan 0.000 0.574 96 E N 0.171 120.403 120.200 0.054 0.000 2.285 96 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 96 E C 2.769 179.319 176.600 -0.083 0.000 0.997 96 E CA 0.732 57.159 56.400 0.045 0.000 0.845 96 E CB 0.051 29.799 29.700 0.080 0.000 0.782 96 E HN 0.476 nan 8.360 nan 0.000 0.491 97 R N 0.234 120.609 120.500 -0.207 0.000 2.070 97 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 97 R C 0.308 176.350 176.300 -0.430 0.000 1.138 97 R CA 0.887 56.739 56.100 -0.413 0.000 0.936 97 R CB -0.208 29.634 30.300 -0.764 0.000 0.839 97 R HN -0.015 nan 8.270 nan 0.000 0.429 98 F N 2.095 121.883 119.950 -0.270 0.000 2.405 98 F HA 0.169 4.696 4.527 -0.000 0.000 0.358 98 F C 1.139 176.830 175.800 -0.182 0.000 1.151 98 F CA -0.203 57.595 58.000 -0.338 0.000 1.161 98 F CB 0.980 39.386 39.000 -0.990 0.000 1.245 98 F HN -0.166 nan 8.300 nan 0.000 0.545 99 K N 2.448 122.907 120.400 0.099 0.000 2.243 99 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 99 K C 0.362 177.054 176.600 0.153 0.000 1.051 99 K CA 0.610 56.953 56.287 0.094 0.000 0.970 99 K CB 0.305 32.843 32.500 0.063 0.000 0.755 99 K HN 0.733 nan 8.250 nan 0.000 0.465 100 E N -0.226 120.103 120.200 0.214 0.000 2.445 100 E HA 0.279 4.629 4.350 -0.000 0.000 0.279 100 E C -1.176 175.602 176.600 0.297 0.000 1.018 100 E CA -0.796 55.737 56.400 0.223 0.000 0.816 100 E CB 0.931 30.724 29.700 0.156 0.000 1.356 100 E HN -0.226 nan 8.360 nan 0.000 0.462 101 S N 0.190 116.016 115.700 0.209 0.000 2.558 101 S HA 0.232 4.702 4.470 -0.000 0.000 0.287 101 S C -0.045 174.644 174.600 0.149 0.000 1.321 101 S CA -0.318 57.962 58.200 0.133 0.000 1.048 101 S CB 0.450 63.663 63.200 0.021 0.000 0.844 101 S HN 0.373 nan 8.310 nan 0.000 0.512 102 V N 2.855 122.836 119.914 0.111 0.000 2.876 102 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 102 V C -0.364 175.760 176.094 0.050 0.000 1.085 102 V CA -1.063 61.314 62.300 0.129 0.000 0.945 102 V CB 1.852 33.822 31.823 0.246 0.000 1.017 102 V HN 0.754 nan 8.190 nan 0.000 0.428 103 L N 4.453 125.712 121.223 0.061 0.000 2.410 103 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 103 L C -0.102 176.795 176.870 0.045 0.000 1.144 103 L CA 0.597 55.461 54.840 0.040 0.000 0.863 103 L CB 0.940 43.024 42.059 0.041 0.000 1.140 103 L HN 0.472 nan 8.230 nan 0.000 0.463 104 V N 6.110 126.036 119.914 0.020 0.000 2.470 104 V HA 0.281 4.401 4.120 -0.000 0.000 0.276 104 V C 0.093 176.201 176.094 0.025 0.000 1.040 104 V CA -0.361 61.948 62.300 0.014 0.000 1.008 104 V CB 0.367 32.171 31.823 -0.033 0.000 0.990 104 V HN 0.972 nan 8.190 nan 0.000 0.477 105 D N 3.578 124.003 120.400 0.042 0.000 2.689 105 D HA 0.299 4.939 4.640 -0.000 0.000 0.255 105 D C 0.765 177.087 176.300 0.037 0.000 1.113 105 D CA -0.748 53.273 54.000 0.035 0.000 1.115 105 D CB 0.780 41.603 40.800 0.040 0.000 1.334 105 D HN 0.146 nan 8.370 nan 0.000 0.621 106 E N -0.063 120.155 120.200 0.030 0.000 2.085 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 106 E C 1.619 178.245 176.600 0.043 0.000 0.994 106 E CA 1.091 57.508 56.400 0.028 0.000 0.801 106 E CB -0.063 29.649 29.700 0.020 0.000 0.743 106 E HN 0.468 nan 8.360 nan 0.000 0.453 107 E N 0.504 120.735 120.200 0.051 0.000 2.033 107 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 107 E C 2.352 179.016 176.600 0.107 0.000 1.011 107 E CA 0.921 57.359 56.400 0.063 0.000 0.815 107 E CB -0.428 29.307 29.700 0.059 0.000 0.755 107 E HN 0.101 nan 8.360 nan 0.000 0.451 108 V N 1.461 121.463 119.914 0.147 0.000 2.332 108 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 108 V C 2.554 178.775 176.094 0.212 0.000 1.055 108 V CA 1.395 63.850 62.300 0.259 0.000 1.038 108 V CB -0.495 31.459 31.823 0.217 0.000 0.651 108 V HN 0.141 nan 8.190 nan 0.000 0.450 109 L N 0.106 121.392 121.223 0.105 0.000 2.012 109 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 109 L C 2.469 179.381 176.870 0.071 0.000 1.073 109 L CA 2.216 57.091 54.840 0.059 0.000 0.748 109 L CB -0.710 41.360 42.059 0.018 0.000 0.891 109 L HN 0.272 nan 8.230 nan 0.000 0.431 110 K N -1.155 119.285 120.400 0.067 0.000 2.057 110 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 110 K C 1.947 178.592 176.600 0.074 0.000 1.049 110 K CA 1.268 57.587 56.287 0.053 0.000 0.931 110 K CB -0.182 32.340 32.500 0.037 0.000 0.714 110 K HN 0.380 nan 8.250 nan 0.000 0.440 111 A N 0.710 123.602 122.820 0.120 0.000 2.015 111 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 111 A C 1.953 179.677 177.584 0.232 0.000 1.163 111 A CA 1.012 53.128 52.037 0.132 0.000 0.646 111 A CB -0.390 18.686 19.000 0.128 0.000 0.806 111 A HN 0.320 nan 8.150 nan 0.000 0.448 112 I N -0.781 119.952 120.570 0.272 0.000 2.333 112 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 112 I C 2.381 178.574 176.117 0.126 0.000 1.106 112 I CA 1.063 62.513 61.300 0.250 0.000 1.411 112 I CB -0.371 37.736 38.000 0.178 0.000 1.082 112 I HN 0.394 nan 8.210 nan 0.000 0.420 113 E N 0.914 121.161 120.200 0.078 0.000 2.085 113 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 113 E C 1.963 178.578 176.600 0.025 0.000 0.994 113 E CA 1.311 57.733 56.400 0.037 0.000 0.801 113 E CB -0.103 29.611 29.700 0.022 0.000 0.743 113 E HN 0.499 nan 8.360 nan 0.000 0.453 114 E N 0.131 120.347 120.200 0.028 0.000 2.204 114 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 114 E C 1.902 178.492 176.600 -0.017 0.000 0.990 114 E CA 0.826 57.227 56.400 0.002 0.000 0.821 114 E CB 0.197 29.892 29.700 -0.008 0.000 0.750 114 E HN 0.082 nan 8.360 nan 0.000 0.477 115 V N 0.154 120.066 119.914 -0.003 0.000 3.235 115 V HA -0.096 4.024 4.120 -0.000 0.000 0.259 115 V C 1.983 178.019 176.094 -0.096 0.000 1.133 115 V CA 0.804 63.068 62.300 -0.059 0.000 1.128 115 V CB 0.238 32.057 31.823 -0.006 0.000 0.757 115 V HN 0.169 nan 8.190 nan 0.000 0.469 116 S N 0.986 116.669 115.700 -0.028 0.000 2.392 116 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 116 S C -0.264 174.303 174.600 -0.056 0.000 1.041 116 S CA 2.022 60.207 58.200 -0.024 0.000 1.026 116 S CB -1.134 62.066 63.200 0.001 0.000 0.845 116 S HN 0.526 nan 8.310 nan 0.000 0.465 117 P HA 0.018 nan 4.420 nan 0.000 0.228 117 P C 0.823 178.070 177.300 -0.088 0.000 1.151 117 P CA 0.739 63.812 63.100 -0.046 0.000 0.770 117 P CB -0.117 31.576 31.700 -0.011 0.000 0.786 118 L N -1.924 119.170 121.223 -0.215 0.000 2.599 118 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 118 L C 0.962 177.622 176.870 -0.350 0.000 1.141 118 L CA 0.227 54.824 54.840 -0.405 0.000 0.877 118 L CB -0.215 41.334 42.059 -0.850 0.000 1.009 118 L HN -0.074 nan 8.230 nan 0.000 0.447 119 A N -1.046 121.686 122.820 -0.145 0.000 3.455 119 A HA 0.400 4.720 4.320 -0.000 0.000 0.225 119 A C -2.073 175.541 177.584 0.051 0.000 1.052 119 A CA -0.473 51.586 52.037 0.038 0.000 1.005 119 A CB -0.036 19.085 19.000 0.201 0.000 1.318 119 A HN -0.066 nan 8.150 nan 0.000 0.639 120 P HA -0.126 nan 4.420 nan 0.000 0.221 120 P C 1.186 178.460 177.300 -0.043 0.000 1.145 120 P CA 0.933 64.020 63.100 -0.021 0.000 0.795 120 P CB 0.183 31.864 31.700 -0.033 0.000 0.775 121 L N -2.589 118.590 121.223 -0.072 0.000 2.558 121 L HA -0.001 4.339 4.340 -0.000 0.000 0.225 121 L C 2.034 178.646 176.870 -0.429 0.000 1.128 121 L CA 0.724 55.417 54.840 -0.244 0.000 0.868 121 L CB -0.394 41.487 42.059 -0.296 0.000 1.006 121 L HN 0.204 nan 8.230 nan 0.000 0.454 122 H N -2.160 116.906 119.070 -0.008 0.000 2.179 122 H HA 0.145 4.701 4.556 -0.000 0.000 0.246 122 H C 1.434 176.764 175.328 0.005 0.000 0.904 122 H CA 0.126 56.175 56.048 0.001 0.000 1.113 122 H CB 0.084 29.846 29.762 -0.001 0.000 1.396 122 H HN 0.103 nan 8.280 nan 0.000 0.484 123 N N 1.844 120.636 118.700 0.154 0.000 2.060 123 N HA -0.118 4.622 4.740 -0.000 0.000 0.195 123 N C -1.135 174.388 175.510 0.022 0.000 1.028 123 N CA 1.538 54.643 53.050 0.092 0.000 0.861 123 N CB -1.324 37.218 38.487 0.092 0.000 1.029 123 N HN 0.243 nan 8.380 nan 0.000 0.428 124 P HA -0.174 nan 4.420 nan 0.000 0.216 124 P C 0.899 178.143 177.300 -0.094 0.000 1.157 124 P CA 2.083 65.157 63.100 -0.042 0.000 0.880 124 P CB -0.143 31.532 31.700 -0.040 0.000 0.791 125 A N -1.117 121.641 122.820 -0.103 0.000 2.015 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 125 A C 2.026 179.497 177.584 -0.188 0.000 1.163 125 A CA 1.532 53.437 52.037 -0.219 0.000 0.646 125 A CB -1.158 17.772 19.000 -0.117 0.000 0.806 125 A HN 0.142 nan 8.150 nan 0.000 0.448 126 N N 0.527 119.184 118.700 -0.072 0.000 2.080 126 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 126 N C 1.671 177.113 175.510 -0.113 0.000 1.036 126 N CA 1.352 54.372 53.050 -0.050 0.000 0.846 126 N CB -0.630 37.852 38.487 -0.007 0.000 1.015 126 N HN 0.474 nan 8.380 nan 0.000 0.423 127 L N 0.877 122.035 121.223 -0.108 0.000 2.043 127 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 127 L C 2.438 179.219 176.870 -0.147 0.000 1.075 127 L CA 1.146 55.911 54.840 -0.125 0.000 0.752 127 L CB -0.379 41.635 42.059 -0.076 0.000 0.891 127 L HN 0.177 nan 8.230 nan 0.000 0.432 128 M N -0.866 118.630 119.600 -0.172 0.000 2.144 128 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 128 M C 2.236 178.455 176.300 -0.136 0.000 1.067 128 M CA 1.990 57.174 55.300 -0.194 0.000 1.095 128 M CB -0.903 31.459 32.600 -0.395 0.000 1.365 128 M HN 0.411 nan 8.290 nan 0.000 0.406 129 G N 0.249 108.971 108.800 -0.130 0.000 2.394 129 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 129 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 129 G C 1.454 176.327 174.900 -0.044 0.000 1.165 129 G CA 0.420 45.523 45.100 0.006 0.000 0.784 129 G HN 0.382 nan 8.290 nan 0.000 0.535 130 I N 0.508 120.875 120.570 -0.338 0.000 2.142 130 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 130 I C 2.802 178.794 176.117 -0.208 0.000 1.078 130 I CA 1.341 62.294 61.300 -0.578 0.000 1.343 130 I CB -0.207 37.440 38.000 -0.587 0.000 1.046 130 I HN 0.098 nan 8.210 nan 0.000 0.405 131 K N 0.920 121.238 120.400 -0.137 0.000 2.097 131 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 131 K C 2.241 178.821 176.600 -0.033 0.000 1.049 131 K CA 1.517 57.762 56.287 -0.071 0.000 0.933 131 K CB -0.281 32.185 32.500 -0.057 0.000 0.717 131 K HN 0.338 nan 8.250 nan 0.000 0.442 132 A N 1.537 124.347 122.820 -0.017 0.000 1.930 132 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 132 A C 2.376 179.973 177.584 0.023 0.000 1.175 132 A CA 1.701 53.746 52.037 0.013 0.000 0.627 132 A CB -0.562 18.462 19.000 0.040 0.000 0.815 132 A HN 0.322 nan 8.150 nan 0.000 0.443 133 A N -0.293 122.556 122.820 0.048 0.000 1.898 133 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 133 A C 2.239 179.849 177.584 0.042 0.000 1.181 133 A CA 1.712 53.795 52.037 0.077 0.000 0.620 133 A CB -0.552 18.577 19.000 0.216 0.000 0.819 133 A HN 0.529 nan 8.150 nan 0.000 0.442 134 M N -0.802 118.810 119.600 0.020 0.000 2.229 134 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 134 M C 2.213 178.514 176.300 0.002 0.000 1.063 134 M CA 1.886 57.191 55.300 0.008 0.000 1.114 134 M CB -0.351 32.243 32.600 -0.010 0.000 1.387 134 M HN 0.477 nan 8.290 nan 0.000 0.420 135 K N 1.405 121.805 120.400 -0.000 0.000 2.025 135 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 135 K C 1.666 178.265 176.600 -0.003 0.000 1.049 135 K CA 1.187 57.473 56.287 -0.002 0.000 0.933 135 K CB -0.006 32.493 32.500 -0.003 0.000 0.714 135 K HN 0.285 nan 8.250 nan 0.000 0.438 136 L N 0.683 121.905 121.223 -0.002 0.000 2.418 136 L HA 0.082 4.422 4.340 -0.000 0.000 0.218 136 L C 0.637 177.500 176.870 -0.011 0.000 1.125 136 L CA 0.250 55.085 54.840 -0.009 0.000 0.835 136 L CB 0.221 42.272 42.059 -0.014 0.000 0.953 136 L HN 0.123 nan 8.230 nan 0.000 0.454 137 L N 1.514 122.734 121.223 -0.005 0.000 2.637 137 L HA 0.337 4.677 4.340 -0.000 0.000 0.241 137 L C -2.332 174.537 176.870 -0.000 0.000 1.398 137 L CA -1.661 53.176 54.840 -0.005 0.000 0.895 137 L CB 0.576 42.632 42.059 -0.006 0.000 1.183 137 L HN -0.142 nan 8.230 nan 0.000 0.497 138 P HA 0.073 nan 4.420 nan 0.000 0.265 138 P C 1.041 178.341 177.300 0.000 0.000 1.193 138 P CA 1.065 64.165 63.100 -0.000 0.000 0.765 138 P CB 1.251 32.950 31.700 -0.002 0.000 0.823 139 G N 1.525 110.327 108.800 0.003 0.000 2.299 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 139 G C 0.019 174.921 174.900 0.005 0.000 1.027 139 G CA 0.041 45.143 45.100 0.003 0.000 0.619 139 G HN 0.556 nan 8.290 nan 0.000 0.513 140 V N 4.542 124.459 119.914 0.004 0.000 2.521 140 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 140 V C -0.999 175.102 176.094 0.012 0.000 1.034 140 V CA -0.742 61.561 62.300 0.005 0.000 1.045 140 V CB 0.883 32.707 31.823 0.001 0.000 0.974 140 V HN 0.373 nan 8.190 nan 0.000 0.480 141 P HA 0.179 nan 4.420 nan 0.000 0.271 141 P C -0.865 176.452 177.300 0.029 0.000 1.216 141 P CA -0.263 62.848 63.100 0.017 0.000 0.776 141 P CB 0.649 32.357 31.700 0.013 0.000 0.881 142 N N 0.899 119.625 118.700 0.043 0.000 2.362 142 N HA 0.433 5.173 4.740 -0.000 0.000 0.298 142 N C -1.010 174.535 175.510 0.058 0.000 1.048 142 N CA -0.722 52.381 53.050 0.088 0.000 0.858 142 N CB 1.691 40.256 38.487 0.129 0.000 1.218 142 N HN 0.073 nan 8.380 nan 0.000 0.488 143 V N 1.089 121.038 119.914 0.059 0.000 2.459 143 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 143 V C -0.282 175.785 176.094 -0.045 0.000 1.029 143 V CA -0.848 61.449 62.300 -0.006 0.000 0.874 143 V CB 1.479 33.287 31.823 -0.025 0.000 0.985 143 V HN 0.807 nan 8.190 nan 0.000 0.438 144 A N 4.892 127.601 122.820 -0.185 0.000 2.274 144 A HA 0.794 5.114 4.320 -0.000 0.000 0.309 144 A C -0.688 176.516 177.584 -0.634 0.000 1.226 144 A CA -0.430 51.336 52.037 -0.453 0.000 0.853 144 A CB 1.009 19.599 19.000 -0.684 0.000 1.146 144 A HN 0.685 nan 8.150 nan 0.000 0.518 145 V N 2.953 122.522 119.914 -0.575 0.000 2.409 145 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 145 V C -0.989 174.830 176.094 -0.457 0.000 1.020 145 V CA -0.269 61.781 62.300 -0.417 0.000 0.848 145 V CB 0.866 32.580 31.823 -0.182 0.000 0.990 145 V HN 0.706 nan 8.190 nan 0.000 0.430 146 F N 2.245 122.173 119.950 -0.038 0.000 2.405 146 F HA 0.381 4.908 4.527 -0.000 0.000 0.355 146 F C 1.418 177.218 175.800 -0.000 0.000 1.121 146 F CA -0.530 57.456 58.000 -0.023 0.000 1.112 146 F CB 1.057 40.046 39.000 -0.017 0.000 1.126 146 F HN 0.462 nan 8.300 nan 0.000 0.481 147 D N 0.899 121.404 120.400 0.175 0.000 2.228 147 D HA -0.163 4.477 4.640 -0.000 0.000 0.203 147 D C 2.182 178.537 176.300 0.092 0.000 0.988 147 D CA 1.934 56.020 54.000 0.143 0.000 0.864 147 D CB 0.050 40.972 40.800 0.202 0.000 0.928 147 D HN 0.635 nan 8.370 nan 0.000 0.469 148 T N -3.099 111.478 114.554 0.039 0.000 3.044 148 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 148 T C 1.909 176.615 174.700 0.009 0.000 1.081 148 T CA 0.542 62.587 62.100 -0.092 0.000 1.040 148 T CB 0.392 69.067 68.868 -0.323 0.000 0.962 148 T HN 0.011 nan 8.240 nan 0.000 0.506 149 A N 1.511 124.384 122.820 0.088 0.000 1.873 149 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 149 A C 1.876 179.519 177.584 0.098 0.000 1.186 149 A CA 1.143 53.251 52.037 0.118 0.000 0.616 149 A CB -1.197 17.940 19.000 0.228 0.000 0.823 149 A HN 0.478 nan 8.150 nan 0.000 0.442 150 F N 0.861 120.731 119.950 -0.132 0.000 2.236 150 F HA -0.221 4.306 4.527 -0.000 0.000 0.302 150 F C 2.035 177.733 175.800 -0.170 0.000 1.073 150 F CA 1.869 59.760 58.000 -0.182 0.000 1.336 150 F CB -0.319 38.514 39.000 -0.279 0.000 1.040 150 F HN 0.416 nan 8.300 nan 0.000 0.507 151 H N -0.873 118.129 119.070 -0.114 0.000 2.539 151 H HA 0.115 4.671 4.556 -0.000 0.000 0.267 151 H C 1.858 177.072 175.328 -0.191 0.000 0.982 151 H CA 0.429 56.327 56.048 -0.249 0.000 1.146 151 H CB -0.128 29.525 29.762 -0.182 0.000 1.382 151 H HN 0.321 nan 8.280 nan 0.000 0.577 152 Q N 0.557 120.340 119.800 -0.027 0.000 2.500 152 Q HA -0.053 4.287 4.340 -0.000 0.000 0.213 152 Q C 1.598 177.565 176.000 -0.055 0.000 0.974 152 Q CA 1.022 56.803 55.803 -0.037 0.000 0.918 152 Q CB -0.234 28.501 28.738 -0.005 0.000 0.980 152 Q HN 0.598 nan 8.270 nan 0.000 0.505 153 T N -2.968 111.533 114.554 -0.088 0.000 3.100 153 T HA 0.181 4.531 4.350 -0.000 0.000 0.253 153 T C 1.046 175.710 174.700 -0.060 0.000 1.118 153 T CA -0.269 61.787 62.100 -0.073 0.000 1.058 153 T CB 0.018 68.823 68.868 -0.105 0.000 0.953 153 T HN 0.043 nan 8.240 nan 0.000 0.515 154 I N 4.546 125.077 120.570 -0.065 0.000 2.742 154 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 154 I C -1.652 174.532 176.117 0.112 0.000 1.186 154 I CA -1.671 59.615 61.300 -0.023 0.000 1.417 154 I CB 0.335 38.315 38.000 -0.033 0.000 1.377 154 I HN 0.124 nan 8.210 nan 0.000 0.556 155 P HA 0.022 nan 4.420 nan 0.000 0.273 155 P C -0.032 177.173 177.300 -0.158 0.000 1.250 155 P CA -0.276 62.822 63.100 -0.003 0.000 0.793 155 P CB 0.652 32.307 31.700 -0.074 0.000 1.011 156 Q N 0.566 120.151 119.800 -0.358 0.000 2.084 156 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 156 Q C 2.034 177.619 176.000 -0.691 0.000 0.978 156 Q CA 1.895 57.156 55.803 -0.903 0.000 0.844 156 Q CB -0.346 28.071 28.738 -0.536 0.000 0.898 156 Q HN 0.581 nan 8.270 nan 0.000 0.426 157 K N -0.209 119.966 120.400 -0.376 0.000 2.362 157 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 157 K C 1.519 177.963 176.600 -0.261 0.000 1.045 157 K CA 1.483 57.607 56.287 -0.272 0.000 0.936 157 K CB -0.042 32.353 32.500 -0.175 0.000 0.747 157 K HN 0.097 nan 8.250 nan 0.000 0.467 158 A N 0.479 123.127 122.820 -0.287 0.000 2.192 158 A HA 0.110 4.430 4.320 -0.000 0.000 0.208 158 A C 1.403 178.858 177.584 -0.215 0.000 1.220 158 A CA -0.222 51.694 52.037 -0.201 0.000 0.900 158 A CB -0.155 18.761 19.000 -0.139 0.000 0.937 158 A HN 0.567 nan 8.150 nan 0.000 0.487 159 Y N -1.503 118.635 120.300 -0.269 0.000 2.444 159 Y HA 0.616 5.166 4.550 -0.000 0.000 0.249 159 Y C 0.034 175.672 175.900 -0.436 0.000 1.134 159 Y CA -1.037 56.851 58.100 -0.353 0.000 1.261 159 Y CB -0.352 37.937 38.460 -0.285 0.000 1.143 159 Y HN -0.017 nan 8.280 nan 0.000 0.523 160 L N 2.051 123.005 121.223 -0.448 0.000 2.276 160 L HA 0.303 4.643 4.340 -0.000 0.000 0.286 160 L C -0.829 175.887 176.870 -0.257 0.000 1.061 160 L CA -0.866 53.799 54.840 -0.291 0.000 0.807 160 L CB 0.584 42.470 42.059 -0.289 0.000 1.177 160 L HN 0.063 nan 8.230 nan 0.000 0.429 161 Y N 1.173 121.496 120.300 0.039 0.000 2.300 161 Y HA 0.235 4.785 4.550 -0.000 0.000 0.328 161 Y C 0.899 176.830 175.900 0.052 0.000 1.270 161 Y CA -0.449 57.678 58.100 0.046 0.000 1.352 161 Y CB 1.040 39.536 38.460 0.059 0.000 1.286 161 Y HN 0.605 nan 8.280 nan 0.000 0.536 162 A N 4.126 127.080 122.820 0.223 0.000 2.958 162 A HA 0.343 4.663 4.320 -0.000 0.000 0.247 162 A C 0.010 177.683 177.584 0.148 0.000 1.679 162 A CA -0.029 52.089 52.037 0.135 0.000 1.345 162 A CB -1.973 17.082 19.000 0.092 0.000 1.013 162 A HN 0.615 nan 8.150 nan 0.000 0.641 163 I N -4.234 116.454 120.570 0.197 0.000 3.067 163 I HA 0.671 4.841 4.170 -0.000 0.000 0.312 163 I C -2.791 173.473 176.117 0.244 0.000 1.073 163 I CA -3.246 58.184 61.300 0.217 0.000 1.016 163 I CB 1.138 39.280 38.000 0.237 0.000 1.227 163 I HN -0.120 nan 8.210 nan 0.000 0.456 164 P HA -0.082 nan 4.420 nan 0.000 0.261 164 P C -0.282 177.123 177.300 0.174 0.000 1.173 164 P CA 0.381 63.560 63.100 0.130 0.000 0.760 164 P CB 0.108 31.772 31.700 -0.060 0.000 0.783 165 Y N 3.459 123.786 120.300 0.045 0.000 2.352 165 Y HA -0.215 4.335 4.550 -0.000 0.000 0.292 165 Y C 1.811 177.773 175.900 0.103 0.000 1.136 165 Y CA 1.600 59.756 58.100 0.094 0.000 1.227 165 Y CB -0.252 38.243 38.460 0.058 0.000 0.991 165 Y HN 0.371 nan 8.280 nan 0.000 0.545 166 E N -0.666 119.510 120.200 -0.040 0.000 2.169 166 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 166 E C 1.727 178.234 176.600 -0.155 0.000 1.016 166 E CA 2.124 58.421 56.400 -0.172 0.000 0.817 166 E CB -0.674 28.866 29.700 -0.266 0.000 0.736 166 E HN 0.586 nan 8.360 nan 0.000 0.462 167 Y N -1.490 118.843 120.300 0.055 0.000 2.352 167 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 167 Y C 2.081 178.031 175.900 0.083 0.000 1.136 167 Y CA 0.931 59.105 58.100 0.123 0.000 1.227 167 Y CB -0.580 37.941 38.460 0.101 0.000 0.991 167 Y HN 0.212 nan 8.280 nan 0.000 0.545 168 Y N 0.652 120.935 120.300 -0.028 0.000 2.206 168 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 168 Y C 2.077 177.854 175.900 -0.205 0.000 1.123 168 Y CA 1.433 59.458 58.100 -0.125 0.000 1.142 168 Y CB -0.317 37.981 38.460 -0.270 0.000 1.006 168 Y HN 0.082 nan 8.280 nan 0.000 0.518 169 E N 0.364 120.314 120.200 -0.417 0.000 2.058 169 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 169 E C 2.108 178.511 176.600 -0.327 0.000 0.997 169 E CA 1.799 57.972 56.400 -0.379 0.000 0.801 169 E CB -0.115 29.441 29.700 -0.239 0.000 0.746 169 E HN 0.391 nan 8.360 nan 0.000 0.450 170 K N -0.477 119.756 120.400 -0.280 0.000 2.067 170 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 170 K C 1.032 177.316 176.600 -0.527 0.000 1.048 170 K CA 0.960 56.993 56.287 -0.422 0.000 0.954 170 K CB 0.213 32.414 32.500 -0.498 0.000 0.737 170 K HN 0.112 nan 8.250 nan 0.000 0.444 171 Y N 0.478 120.753 120.300 -0.042 0.000 2.481 171 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 171 Y C -0.347 175.567 175.900 0.023 0.000 1.151 171 Y CA -0.563 57.542 58.100 0.007 0.000 1.238 171 Y CB 0.992 39.482 38.460 0.050 0.000 1.179 171 Y HN -0.135 nan 8.280 nan 0.000 0.524 172 K N 0.747 121.132 120.400 -0.025 0.000 3.150 172 K HA -0.203 4.117 4.320 -0.000 0.000 0.267 172 K C -0.626 176.181 176.600 0.344 0.000 1.028 172 K CA 0.583 56.850 56.287 -0.033 0.000 0.753 172 K CB -2.049 30.498 32.500 0.078 0.000 1.288 172 K HN 0.480 nan 8.250 nan 0.000 0.473 173 I N 2.272 122.990 120.570 0.247 0.000 2.347 173 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 173 I C 1.190 177.504 176.117 0.328 0.000 1.090 173 I CA 0.105 61.452 61.300 0.077 0.000 1.314 173 I CB 0.223 38.075 38.000 -0.247 0.000 1.423 173 I HN 0.225 nan 8.210 nan 0.000 0.503 174 R N 5.535 126.230 120.500 0.326 0.000 2.810 174 R HA 0.540 4.880 4.340 -0.000 0.000 0.266 174 R C -0.860 175.474 176.300 0.057 0.000 1.061 174 R CA -1.158 55.034 56.100 0.152 0.000 0.943 174 R CB 1.175 31.496 30.300 0.034 0.000 1.237 174 R HN 0.383 nan 8.270 nan 0.000 0.459 175 R N 0.881 121.301 120.500 -0.134 0.000 2.316 175 R HA 0.134 4.474 4.340 -0.000 0.000 0.314 175 R C -0.512 175.591 176.300 -0.329 0.000 1.069 175 R CA 0.089 56.139 56.100 -0.082 0.000 0.959 175 R CB 0.363 30.570 30.300 -0.154 0.000 0.987 175 R HN 0.668 nan 8.270 nan 0.000 0.446 176 Y N 3.287 123.586 120.300 -0.002 0.000 2.464 176 Y HA 0.282 4.832 4.550 -0.000 0.000 0.288 176 Y C 1.264 176.885 175.900 -0.466 0.000 1.133 176 Y CA 0.934 58.886 58.100 -0.247 0.000 1.223 176 Y CB 0.212 38.466 38.460 -0.342 0.000 1.187 176 Y HN 0.958 nan 8.280 nan 0.000 0.539 177 G N 0.147 108.670 108.800 -0.462 0.000 2.733 177 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.686 177 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.686 177 G C -1.018 173.417 174.900 -0.775 0.000 1.373 177 G CA -0.715 44.018 45.100 -0.612 0.000 0.838 177 G HN 0.085 nan 8.290 nan 0.000 0.588 178 F N -1.381 118.590 119.950 0.036 0.000 2.824 178 F HA 0.698 5.225 4.527 -0.000 0.000 0.330 178 F C 1.144 177.038 175.800 0.156 0.000 1.175 178 F CA 0.163 58.181 58.000 0.030 0.000 0.974 178 F CB 1.150 40.005 39.000 -0.241 0.000 1.430 178 F HN 0.868 nan 8.300 nan 0.000 0.507 179 H N -1.458 117.792 119.070 0.300 0.000 2.958 179 H HA -0.175 4.380 4.556 -0.000 0.000 0.274 179 H C 1.428 176.843 175.328 0.144 0.000 1.184 179 H CA 0.010 56.065 56.048 0.012 0.000 1.143 179 H CB -1.335 28.256 29.762 -0.285 0.000 1.297 179 H HN 0.842 nan 8.280 nan 0.000 0.356 180 G N 0.405 109.360 108.800 0.260 0.000 2.491 180 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 180 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 180 G C 1.805 176.725 174.900 0.033 0.000 1.180 180 G CA 1.616 46.738 45.100 0.036 0.000 0.774 180 G HN 0.582 nan 8.290 nan 0.000 0.562 181 T N -2.041 112.518 114.554 0.007 0.000 3.118 181 T HA 0.090 4.440 4.350 -0.000 0.000 0.260 181 T C 2.262 176.932 174.700 -0.050 0.000 1.139 181 T CA 1.645 63.713 62.100 -0.052 0.000 1.085 181 T CB -0.008 68.838 68.868 -0.037 0.000 0.934 181 T HN 0.190 nan 8.240 nan 0.000 0.518 182 S N -0.062 115.610 115.700 -0.046 0.000 2.404 182 S HA -0.034 4.436 4.470 -0.000 0.000 0.223 182 S C 1.958 176.535 174.600 -0.039 0.000 1.040 182 S CA 0.217 58.394 58.200 -0.040 0.000 0.957 182 S CB -0.492 62.615 63.200 -0.155 0.000 0.826 182 S HN 0.691 nan 8.310 nan 0.000 0.491 183 H N 1.083 120.181 119.070 0.048 0.000 2.387 183 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 183 H C 2.385 177.587 175.328 -0.210 0.000 1.090 183 H CA 1.596 57.690 56.048 0.075 0.000 1.332 183 H CB -0.233 29.721 29.762 0.320 0.000 1.386 183 H HN 0.378 nan 8.280 nan 0.000 0.516 184 R N 0.026 120.218 120.500 -0.512 0.000 2.075 184 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 184 R C 2.276 178.370 176.300 -0.343 0.000 1.126 184 R CA 1.229 56.742 56.100 -0.978 0.000 0.963 184 R CB -0.397 29.266 30.300 -1.061 0.000 0.858 184 R HN 0.228 nan 8.270 nan 0.000 0.435 185 Y N 0.982 121.131 120.300 -0.253 0.000 2.145 185 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 185 Y C 1.983 177.830 175.900 -0.089 0.000 1.145 185 Y CA 1.860 59.876 58.100 -0.140 0.000 1.148 185 Y CB -0.389 38.013 38.460 -0.096 0.000 0.981 185 Y HN 0.025 nan 8.280 nan 0.000 0.507 186 V N -1.321 118.472 119.914 -0.201 0.000 2.488 186 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 186 V C 2.250 178.236 176.094 -0.180 0.000 1.046 186 V CA 1.816 63.964 62.300 -0.254 0.000 1.053 186 V CB -1.357 30.435 31.823 -0.052 0.000 0.679 186 V HN 0.503 nan 8.190 nan 0.000 0.458 187 S N 1.083 116.726 115.700 -0.096 0.000 2.382 187 S HA -0.271 4.199 4.470 -0.000 0.000 0.228 187 S C 2.062 176.618 174.600 -0.075 0.000 1.027 187 S CA 1.830 60.007 58.200 -0.038 0.000 0.991 187 S CB -0.603 62.627 63.200 0.050 0.000 0.823 187 S HN 0.749 nan 8.310 nan 0.000 0.469 188 K N 1.332 121.653 120.400 -0.132 0.000 2.025 188 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 188 K C 2.503 179.012 176.600 -0.152 0.000 1.049 188 K CA 1.117 57.334 56.287 -0.117 0.000 0.933 188 K CB -0.189 32.243 32.500 -0.113 0.000 0.714 188 K HN 0.257 nan 8.250 nan 0.000 0.438 189 R N 0.643 120.973 120.500 -0.284 0.000 2.096 189 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 189 R C 1.944 178.147 176.300 -0.161 0.000 1.127 189 R CA 1.706 57.632 56.100 -0.290 0.000 0.968 189 R CB -0.683 29.293 30.300 -0.540 0.000 0.861 189 R HN 0.342 nan 8.270 nan 0.000 0.440 190 A N 0.261 123.001 122.820 -0.134 0.000 1.877 190 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 190 A C 2.393 179.951 177.584 -0.044 0.000 1.186 190 A CA 1.742 53.737 52.037 -0.071 0.000 0.620 190 A CB -1.149 17.820 19.000 -0.052 0.000 0.822 190 A HN 0.482 nan 8.150 nan 0.000 0.443 191 A N -0.245 122.552 122.820 -0.038 0.000 1.908 191 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 191 A C 1.906 179.479 177.584 -0.018 0.000 1.181 191 A CA 1.879 53.907 52.037 -0.016 0.000 0.627 191 A CB -0.587 18.411 19.000 -0.004 0.000 0.818 191 A HN 0.646 nan 8.150 nan 0.000 0.445 192 E N -0.405 119.775 120.200 -0.032 0.000 2.077 192 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 192 E C 1.826 178.414 176.600 -0.019 0.000 0.989 192 E CA 1.325 57.709 56.400 -0.025 0.000 0.800 192 E CB -0.281 29.398 29.700 -0.034 0.000 0.746 192 E HN 0.715 nan 8.360 nan 0.000 0.452 193 I N 0.668 121.222 120.570 -0.026 0.000 2.361 193 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 193 I C 1.870 177.983 176.117 -0.007 0.000 1.133 193 I CA 0.916 62.207 61.300 -0.016 0.000 1.413 193 I CB -0.048 37.941 38.000 -0.019 0.000 1.073 193 I HN 0.114 nan 8.210 nan 0.000 0.424 194 L N 0.405 121.625 121.223 -0.006 0.000 2.591 194 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 194 L C 1.432 178.304 176.870 0.002 0.000 1.133 194 L CA 0.357 55.197 54.840 0.000 0.000 0.880 194 L CB -0.468 41.593 42.059 0.003 0.000 1.033 194 L HN 0.436 nan 8.230 nan 0.000 0.450 195 G N 1.108 109.908 108.800 -0.000 0.000 2.273 195 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 195 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 195 G C 0.055 174.957 174.900 0.004 0.000 1.047 195 G CA 0.315 45.416 45.100 0.002 0.000 0.869 195 G HN 0.406 nan 8.290 nan 0.000 0.502 196 K N -0.649 119.754 120.400 0.006 0.000 2.426 196 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 196 K C 0.187 176.795 176.600 0.013 0.000 0.941 196 K CA -1.026 55.267 56.287 0.010 0.000 0.808 196 K CB 1.853 34.363 32.500 0.016 0.000 1.265 196 K HN 0.107 nan 8.250 nan 0.000 0.432 197 K N 1.720 122.128 120.400 0.015 0.000 2.401 197 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 197 K C 1.034 177.655 176.600 0.035 0.000 1.018 197 K CA -0.151 56.147 56.287 0.018 0.000 0.981 197 K CB 0.504 33.011 32.500 0.011 0.000 0.933 197 K HN 0.343 nan 8.250 nan 0.000 0.477 198 L N 3.631 124.879 121.223 0.041 0.000 2.191 198 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 198 L C 1.013 177.946 176.870 0.106 0.000 1.103 198 L CA 1.910 56.788 54.840 0.064 0.000 0.769 198 L CB -0.280 41.814 42.059 0.058 0.000 0.908 198 L HN 0.602 nan 8.230 nan 0.000 0.438 199 E N 0.077 120.327 120.200 0.084 0.000 2.511 199 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 199 E C 0.783 177.418 176.600 0.058 0.000 1.066 199 E CA 0.742 57.196 56.400 0.090 0.000 0.871 199 E CB -0.170 29.542 29.700 0.020 0.000 0.863 199 E HN 0.738 nan 8.360 nan 0.000 0.520 200 E N 0.372 120.630 120.200 0.097 0.000 2.995 200 E HA 0.221 4.571 4.350 -0.000 0.000 0.203 200 E C -0.427 176.302 176.600 0.216 0.000 0.980 200 E CA -0.150 56.308 56.400 0.096 0.000 1.172 200 E CB 0.247 29.945 29.700 -0.004 0.000 1.088 200 E HN 0.069 nan 8.360 nan 0.000 0.463 201 L N 1.183 122.568 121.223 0.269 0.000 2.408 201 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 201 L C -0.549 176.369 176.870 0.079 0.000 0.986 201 L CA -1.031 53.901 54.840 0.152 0.000 0.820 201 L CB 2.526 44.634 42.059 0.082 0.000 1.303 201 L HN 0.015 nan 8.230 nan 0.000 0.411 202 K N 4.475 124.867 120.400 -0.014 0.000 2.292 202 K HA 0.577 4.897 4.320 -0.000 0.000 0.270 202 K C -1.001 175.569 176.600 -0.049 0.000 1.062 202 K CA -0.203 56.017 56.287 -0.111 0.000 0.916 202 K CB 1.149 33.553 32.500 -0.159 0.000 1.166 202 K HN 0.394 nan 8.250 nan 0.000 0.458 203 I N 4.141 124.692 120.570 -0.031 0.000 2.441 203 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 203 I C -0.183 175.935 176.117 0.002 0.000 0.994 203 I CA -0.881 60.416 61.300 -0.006 0.000 1.144 203 I CB 1.647 39.658 38.000 0.018 0.000 1.314 203 I HN 0.369 nan 8.210 nan 0.000 0.445 204 I N 5.122 125.693 120.570 0.003 0.000 2.330 204 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 204 I C 0.064 176.193 176.117 0.020 0.000 1.001 204 I CA -0.339 60.982 61.300 0.035 0.000 1.193 204 I CB 1.611 39.641 38.000 0.050 0.000 1.345 204 I HN 0.579 nan 8.210 nan 0.000 0.461 205 T N 2.205 116.819 114.554 0.100 0.000 2.771 205 T HA 0.421 4.771 4.350 -0.000 0.000 0.281 205 T C -0.461 174.376 174.700 0.229 0.000 0.982 205 T CA -0.668 61.527 62.100 0.158 0.000 0.978 205 T CB 0.905 69.971 68.868 0.329 0.000 0.930 205 T HN 0.534 nan 8.240 nan 0.000 0.447 206 C N 5.106 124.462 119.300 0.093 0.000 2.250 206 C HA 0.351 4.811 4.460 -0.000 0.000 0.319 206 C C 0.461 175.556 174.990 0.173 0.000 1.124 206 C CA -0.915 58.179 59.018 0.128 0.000 1.527 206 C CB -1.657 26.061 27.740 -0.037 0.000 2.001 206 C HN 0.976 nan 8.230 nan 0.000 0.435 207 H N 3.890 123.026 119.070 0.110 0.000 2.969 207 H HA 0.393 4.949 4.556 -0.000 0.000 0.269 207 H C -0.773 174.548 175.328 -0.011 0.000 1.223 207 H CA 0.171 56.176 56.048 -0.073 0.000 1.400 207 H CB 0.214 29.750 29.762 -0.376 0.000 1.500 207 H HN 0.670 nan 8.280 nan 0.000 0.486 208 I N 5.875 126.362 120.570 -0.139 0.000 2.460 208 I HA 0.295 4.465 4.170 -0.000 0.000 0.277 208 I C 0.631 176.711 176.117 -0.061 0.000 1.057 208 I CA -0.222 61.079 61.300 0.002 0.000 1.179 208 I CB 1.391 39.472 38.000 0.135 0.000 1.329 208 I HN 0.602 nan 8.210 nan 0.000 0.478 209 G N 3.323 112.089 108.800 -0.057 0.000 3.195 209 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 209 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 209 G C 0.422 175.380 174.900 0.097 0.000 1.166 209 G CA -0.343 44.741 45.100 -0.027 0.000 0.812 209 G HN 0.431 nan 8.290 nan 0.000 0.617 210 N N -0.194 118.558 118.700 0.087 0.000 2.223 210 N HA -0.028 4.712 4.740 -0.000 0.000 0.185 210 N C 0.994 176.597 175.510 0.156 0.000 1.016 210 N CA 1.074 54.192 53.050 0.113 0.000 0.863 210 N CB -0.098 38.439 38.487 0.084 0.000 0.983 210 N HN 0.459 nan 8.380 nan 0.000 0.429 211 G N -0.718 108.206 108.800 0.206 0.000 2.417 211 G HA2 0.675 4.635 3.960 -0.000 0.000 0.334 211 G HA3 0.675 4.635 3.960 -0.000 0.000 0.334 211 G C -1.513 173.604 174.900 0.362 0.000 1.150 211 G CA -0.317 44.960 45.100 0.295 0.000 0.923 211 G HN 0.296 nan 8.290 nan 0.000 0.485 212 A N 0.474 123.520 122.820 0.378 0.000 2.459 212 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 212 A C -0.201 177.582 177.584 0.332 0.000 1.039 212 A CA -0.096 52.136 52.037 0.325 0.000 0.698 212 A CB 1.591 20.672 19.000 0.135 0.000 1.261 212 A HN 1.935 nan 8.150 nan 0.000 0.405 213 S N 0.491 116.459 115.700 0.446 0.000 2.588 213 S HA 0.832 5.302 4.470 -0.000 0.000 0.275 213 S C -1.053 173.762 174.600 0.358 0.000 1.130 213 S CA -0.680 57.725 58.200 0.341 0.000 0.855 213 S CB 1.485 64.956 63.200 0.451 0.000 1.116 213 S HN 1.158 nan 8.310 nan 0.000 0.472 214 V N 1.026 121.025 119.914 0.142 0.000 2.581 214 V HA 0.886 5.006 4.120 -0.000 0.000 0.303 214 V C 0.215 176.346 176.094 0.062 0.000 1.041 214 V CA -0.343 62.067 62.300 0.183 0.000 0.907 214 V CB 1.385 33.265 31.823 0.096 0.000 0.994 214 V HN 1.304 nan 8.190 nan 0.000 0.442 215 A N 3.092 125.851 122.820 -0.102 0.000 2.365 215 A HA 0.913 5.233 4.320 -0.000 0.000 0.318 215 A C -0.229 177.277 177.584 -0.131 0.000 1.091 215 A CA -0.465 51.405 52.037 -0.279 0.000 0.763 215 A CB 1.622 20.313 19.000 -0.515 0.000 1.248 215 A HN 1.318 nan 8.150 nan 0.000 0.442 216 A N 1.784 124.391 122.820 -0.356 0.000 2.280 216 A HA 0.577 4.897 4.320 -0.000 0.000 0.320 216 A C -0.611 176.850 177.584 -0.205 0.000 1.366 216 A CA -0.344 51.518 52.037 -0.291 0.000 0.938 216 A CB 0.103 18.777 19.000 -0.543 0.000 1.157 216 A HN 1.107 nan 8.150 nan 0.000 0.536 217 V N 4.196 124.059 119.914 -0.085 0.000 2.239 217 V HA 0.213 4.333 4.120 -0.000 0.000 0.267 217 V C 0.390 176.444 176.094 -0.067 0.000 1.056 217 V CA -0.442 61.843 62.300 -0.025 0.000 0.830 217 V CB 0.548 32.462 31.823 0.151 0.000 1.090 217 V HN 0.835 nan 8.190 nan 0.000 0.459 218 K N 4.174 124.487 120.400 -0.145 0.000 2.273 218 K HA 0.269 4.589 4.320 -0.000 0.000 0.287 218 K C -0.454 176.053 176.600 -0.156 0.000 1.089 218 K CA -0.447 55.672 56.287 -0.280 0.000 0.909 218 K CB 0.112 32.407 32.500 -0.341 0.000 1.123 218 K HN 0.548 nan 8.250 nan 0.000 0.473 219 Y N 2.075 122.380 120.300 0.008 0.000 3.589 219 Y HA -0.277 4.273 4.550 -0.000 0.000 0.218 219 Y C 1.044 176.962 175.900 0.030 0.000 1.234 219 Y CA 1.263 59.371 58.100 0.014 0.000 1.576 219 Y CB -2.265 36.198 38.460 0.004 0.000 1.487 219 Y HN 1.046 nan 8.280 nan 0.000 0.616 220 G N -1.418 107.484 108.800 0.170 0.000 2.217 220 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 220 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 220 G C 0.323 175.333 174.900 0.184 0.000 0.990 220 G CA 0.225 45.428 45.100 0.172 0.000 0.627 220 G HN 0.445 nan 8.290 nan 0.000 0.522 221 K N -0.044 120.408 120.400 0.087 0.000 2.182 221 K HA 0.563 4.883 4.320 -0.000 0.000 0.262 221 K C -0.028 176.463 176.600 -0.182 0.000 0.957 221 K CA -0.556 55.710 56.287 -0.035 0.000 0.842 221 K CB 2.288 34.776 32.500 -0.020 0.000 1.099 221 K HN 0.213 nan 8.250 nan 0.000 0.438 222 C N 2.966 121.987 119.300 -0.465 0.000 2.585 222 C HA 0.159 4.619 4.460 -0.000 0.000 0.406 222 C C 1.485 176.294 174.990 -0.301 0.000 1.312 222 C CA -0.239 58.490 59.018 -0.482 0.000 1.924 222 C CB -0.451 26.812 27.740 -0.796 0.000 2.578 222 C HN 0.723 nan 8.230 nan 0.000 0.580 223 V N 4.216 123.966 119.914 -0.273 0.000 3.635 223 V HA 0.306 4.426 4.120 -0.000 0.000 0.266 223 V C 0.216 176.145 176.094 -0.276 0.000 1.316 223 V CA 0.906 63.067 62.300 -0.232 0.000 1.060 223 V CB -0.109 31.593 31.823 -0.202 0.000 0.820 223 V HN 0.916 nan 8.190 nan 0.000 0.447 224 D N -1.542 118.615 120.400 -0.404 0.000 2.706 224 D HA 0.396 5.036 4.640 -0.000 0.000 0.227 224 D C -1.166 174.782 176.300 -0.586 0.000 1.233 224 D CA 0.110 53.819 54.000 -0.485 0.000 0.768 224 D CB 2.564 42.986 40.800 -0.630 0.000 1.490 224 D HN 0.026 nan 8.370 nan 0.000 0.458 225 T N -0.560 113.773 114.554 -0.368 0.000 2.900 225 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 225 T C 1.124 175.844 174.700 0.034 0.000 1.142 225 T CA 0.279 62.222 62.100 -0.261 0.000 1.007 225 T CB 1.388 69.894 68.868 -0.604 0.000 1.156 225 T HN 0.278 nan 8.240 nan 0.000 0.490 226 S N 3.740 119.485 115.700 0.076 0.000 2.368 226 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 226 S C 1.116 175.738 174.600 0.037 0.000 1.029 226 S CA 0.607 58.787 58.200 -0.033 0.000 0.988 226 S CB -0.547 62.401 63.200 -0.419 0.000 0.838 226 S HN 0.709 nan 8.310 nan 0.000 0.462 227 M N 1.228 120.854 119.600 0.043 0.000 2.226 227 M HA 0.430 4.910 4.480 -0.000 0.000 0.324 227 M C 1.169 177.570 176.300 0.169 0.000 1.112 227 M CA 0.217 55.599 55.300 0.137 0.000 1.176 227 M CB 0.829 33.556 32.600 0.212 0.000 1.430 227 M HN 0.470 nan 8.290 nan 0.000 0.462 228 G N 0.065 109.045 108.800 0.300 0.000 3.341 228 G HA2 0.202 4.162 3.960 -0.000 0.000 0.177 228 G HA3 0.202 4.162 3.960 -0.000 0.000 0.177 228 G C 0.107 175.303 174.900 0.493 0.000 1.236 228 G CA -0.287 45.053 45.100 0.400 0.000 0.888 228 G HN 0.684 nan 8.290 nan 0.000 0.644 229 F N 2.039 122.249 119.950 0.434 0.000 2.202 229 F HA 0.088 4.615 4.527 -0.000 0.000 0.301 229 F C 1.499 177.660 175.800 0.603 0.000 1.082 229 F CA 1.778 60.084 58.000 0.510 0.000 1.313 229 F CB -0.117 39.109 39.000 0.377 0.000 1.024 229 F HN 0.448 nan 8.300 nan 0.000 0.495 230 T N -4.197 110.658 114.554 0.501 0.000 2.864 230 T HA 0.422 4.772 4.350 -0.000 0.000 0.289 230 T C -2.427 172.436 174.700 0.271 0.000 1.082 230 T CA -1.704 60.583 62.100 0.311 0.000 1.009 230 T CB 1.522 70.524 68.868 0.224 0.000 1.234 230 T HN -0.297 nan 8.240 nan 0.000 0.526 231 P HA 0.290 nan 4.420 nan 0.000 0.253 231 P C 0.937 178.258 177.300 0.035 0.000 1.281 231 P CA -0.027 63.034 63.100 -0.065 0.000 0.792 231 P CB -0.196 31.332 31.700 -0.287 0.000 1.193 232 L N -0.753 120.521 121.223 0.084 0.000 2.179 232 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 232 L C 1.372 178.297 176.870 0.092 0.000 1.096 232 L CA 0.967 55.849 54.840 0.069 0.000 0.779 232 L CB -0.444 41.654 42.059 0.064 0.000 0.922 232 L HN 0.027 nan 8.230 nan 0.000 0.443 233 E N -1.039 119.241 120.200 0.135 0.000 2.390 233 E HA 0.360 4.710 4.350 -0.000 0.000 0.261 233 E C 0.741 177.403 176.600 0.104 0.000 1.076 233 E CA 0.605 57.091 56.400 0.144 0.000 0.905 233 E CB 0.415 30.240 29.700 0.208 0.000 0.984 233 E HN 0.209 nan 8.360 nan 0.000 0.427 234 G N 2.435 111.305 108.800 0.116 0.000 2.545 234 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 234 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 234 G C -0.280 174.615 174.900 -0.009 0.000 1.172 234 G CA -0.246 44.864 45.100 0.018 0.000 0.949 234 G HN 0.572 nan 8.290 nan 0.000 0.574 235 L N 0.812 121.939 121.223 -0.161 0.000 2.482 235 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 235 L C 1.367 178.207 176.870 -0.050 0.000 1.228 235 L CA -0.593 54.171 54.840 -0.127 0.000 0.827 235 L CB 0.269 42.210 42.059 -0.196 0.000 1.099 235 L HN 0.454 nan 8.230 nan 0.000 0.494 236 V N 2.801 122.663 119.914 -0.087 0.000 2.585 236 V HA 0.019 4.139 4.120 -0.000 0.000 0.296 236 V C 0.546 176.680 176.094 0.066 0.000 1.035 236 V CA 0.580 62.889 62.300 0.015 0.000 1.084 236 V CB 0.672 32.543 31.823 0.081 0.000 0.953 236 V HN 0.621 nan 8.190 nan 0.000 0.483 237 M N 2.949 122.641 119.600 0.153 0.000 2.861 237 M HA 0.487 4.967 4.480 -0.000 0.000 0.294 237 M C 1.615 178.049 176.300 0.223 0.000 1.185 237 M CA -0.047 55.375 55.300 0.203 0.000 0.809 237 M CB 1.122 33.808 32.600 0.142 0.000 1.722 237 M HN 0.605 nan 8.290 nan 0.000 0.496 238 G N -0.257 108.655 108.800 0.186 0.000 2.459 238 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 238 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 238 G C 1.161 176.148 174.900 0.145 0.000 1.183 238 G CA 1.914 47.104 45.100 0.151 0.000 0.776 238 G HN 0.774 nan 8.290 nan 0.000 0.552 239 T N -3.293 111.320 114.554 0.098 0.000 3.087 239 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 239 T C 0.790 175.510 174.700 0.034 0.000 0.956 239 T CA -0.499 61.635 62.100 0.057 0.000 0.894 239 T CB 0.504 69.352 68.868 -0.033 0.000 1.160 239 T HN 0.158 nan 8.240 nan 0.000 0.532 240 R N 1.687 122.217 120.500 0.049 0.000 2.428 240 R HA 0.511 4.851 4.340 -0.000 0.000 0.294 240 R C 1.326 177.658 176.300 0.053 0.000 1.000 240 R CA 0.202 56.316 56.100 0.023 0.000 0.960 240 R CB 1.328 31.638 30.300 0.017 0.000 1.076 240 R HN 0.329 nan 8.270 nan 0.000 0.475 241 S N 1.171 116.890 115.700 0.033 0.000 2.481 241 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 241 S C 1.180 175.819 174.600 0.065 0.000 0.996 241 S CA 0.286 58.519 58.200 0.054 0.000 0.942 241 S CB -0.306 62.915 63.200 0.035 0.000 0.768 241 S HN 1.002 nan 8.310 nan 0.000 0.520 242 G N 1.653 110.490 108.800 0.060 0.000 2.641 242 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 242 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 242 G C -0.969 173.980 174.900 0.082 0.000 1.315 242 G CA -0.154 44.987 45.100 0.069 0.000 0.907 242 G HN 0.464 nan 8.290 nan 0.000 0.572 243 D N 0.726 121.190 120.400 0.106 0.000 2.583 243 D HA 0.361 5.001 4.640 -0.000 0.000 0.232 243 D C 0.634 176.984 176.300 0.084 0.000 1.128 243 D CA 1.515 55.581 54.000 0.109 0.000 0.859 243 D CB 0.612 41.491 40.800 0.132 0.000 1.169 243 D HN 0.938 nan 8.370 nan 0.000 0.481 244 L N -0.291 120.977 121.223 0.075 0.000 2.479 244 L HA 0.435 4.775 4.340 -0.000 0.000 0.255 244 L C -0.331 176.579 176.870 0.067 0.000 1.026 244 L CA -1.247 53.633 54.840 0.067 0.000 0.842 244 L CB 0.764 42.861 42.059 0.063 0.000 1.444 244 L HN -0.030 nan 8.230 nan 0.000 0.409 245 D N 2.122 122.559 120.400 0.061 0.000 2.661 245 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 245 D C -1.529 174.829 176.300 0.095 0.000 1.196 245 D CA -0.602 53.437 54.000 0.064 0.000 0.881 245 D CB 1.048 41.877 40.800 0.047 0.000 1.141 245 D HN 0.475 nan 8.370 nan 0.000 0.530 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.844 178.318 177.300 0.290 0.000 1.150 246 P CA 1.964 65.163 63.100 0.166 0.000 0.841 246 P CB 0.162 31.939 31.700 0.128 0.000 0.784 247 A N -1.524 121.430 122.820 0.224 0.000 2.016 247 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 247 A C 2.141 179.927 177.584 0.337 0.000 1.162 247 A CA 0.717 52.930 52.037 0.293 0.000 0.662 247 A CB -1.315 17.766 19.000 0.135 0.000 0.812 247 A HN 0.102 nan 8.150 nan 0.000 0.450 248 I N 0.286 120.977 120.570 0.203 0.000 2.118 248 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 248 I C -0.532 175.705 176.117 0.200 0.000 1.070 248 I CA 1.828 63.231 61.300 0.172 0.000 1.327 248 I CB -1.116 36.943 38.000 0.098 0.000 1.034 248 I HN 0.203 nan 8.210 nan 0.000 0.405 249 P HA -0.192 nan 4.420 nan 0.000 0.216 249 P C 1.582 178.838 177.300 -0.073 0.000 1.153 249 P CA 1.716 64.782 63.100 -0.056 0.000 0.858 249 P CB -0.125 31.429 31.700 -0.243 0.000 0.789 250 F N -2.386 117.629 119.950 0.108 0.000 2.146 250 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 250 F C 2.268 178.136 175.800 0.114 0.000 1.096 250 F CA 1.063 59.118 58.000 0.092 0.000 1.275 250 F CB -1.290 37.760 39.000 0.083 0.000 1.008 250 F HN -0.147 nan 8.300 nan 0.000 0.480 251 F N 0.900 120.973 119.950 0.205 0.000 2.102 251 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 251 F C 2.171 178.017 175.800 0.077 0.000 1.105 251 F CA 1.546 59.618 58.000 0.121 0.000 1.239 251 F CB -0.459 38.600 39.000 0.099 0.000 0.991 251 F HN -0.138 nan 8.300 nan 0.000 0.474 252 I N -0.176 120.526 120.570 0.221 0.000 2.226 252 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 252 I C 2.414 178.520 176.117 -0.019 0.000 1.100 252 I CA 1.469 62.825 61.300 0.093 0.000 1.374 252 I CB -0.537 37.541 38.000 0.130 0.000 1.057 252 I HN 0.225 nan 8.210 nan 0.000 0.413 253 M N 0.011 119.607 119.600 -0.008 0.000 2.080 253 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 253 M C 2.350 178.624 176.300 -0.044 0.000 1.068 253 M CA 1.863 57.148 55.300 -0.025 0.000 1.109 253 M CB -0.478 32.107 32.600 -0.025 0.000 1.342 253 M HN 0.205 nan 8.290 nan 0.000 0.405 254 E N 0.184 120.349 120.200 -0.059 0.000 2.107 254 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 254 E C 1.808 178.311 176.600 -0.162 0.000 0.982 254 E CA 0.863 57.211 56.400 -0.087 0.000 0.809 254 E CB 0.235 29.896 29.700 -0.066 0.000 0.756 254 E HN 0.261 nan 8.360 nan 0.000 0.459 255 K N 0.397 120.622 120.400 -0.292 0.000 2.365 255 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 255 K C 1.353 177.866 176.600 -0.145 0.000 1.045 255 K CA 0.760 56.870 56.287 -0.295 0.000 0.962 255 K CB 0.177 32.378 32.500 -0.498 0.000 0.759 255 K HN 0.243 nan 8.250 nan 0.000 0.469 256 E N -0.712 119.428 120.200 -0.101 0.000 2.539 256 E HA 0.093 4.443 4.350 -0.000 0.000 0.215 256 E C -0.055 176.526 176.600 -0.033 0.000 0.965 256 E CA 0.051 56.421 56.400 -0.049 0.000 1.019 256 E CB 0.811 30.496 29.700 -0.026 0.000 1.059 256 E HN 0.285 nan 8.360 nan 0.000 0.496 257 G N 2.611 111.390 108.800 -0.036 0.000 2.385 257 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.294 257 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.294 257 G C -0.206 174.686 174.900 -0.013 0.000 1.070 257 G CA 0.150 45.237 45.100 -0.021 0.000 1.172 257 G HN 0.180 nan 8.290 nan 0.000 0.516 258 I N 0.994 121.557 120.570 -0.013 0.000 2.499 258 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 258 I C 0.902 177.014 176.117 -0.008 0.000 1.048 258 I CA -0.715 60.580 61.300 -0.008 0.000 1.062 258 I CB 2.061 40.056 38.000 -0.007 0.000 1.238 258 I HN 0.468 nan 8.210 nan 0.000 0.426 259 S N 5.485 121.182 115.700 -0.004 0.000 2.600 259 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 259 S C -1.993 172.601 174.600 -0.010 0.000 1.325 259 S CA -0.852 57.345 58.200 -0.005 0.000 1.002 259 S CB 0.859 64.057 63.200 -0.003 0.000 0.921 259 S HN 0.402 nan 8.310 nan 0.000 0.554 260 P HA -0.096 nan 4.420 nan 0.000 0.218 260 P C 1.663 178.968 177.300 0.009 0.000 1.149 260 P CA 1.022 64.103 63.100 -0.031 0.000 0.817 260 P CB 0.018 31.689 31.700 -0.050 0.000 0.785 261 Q N 0.842 120.646 119.800 0.006 0.000 2.002 261 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 261 Q C 2.049 178.094 176.000 0.075 0.000 0.988 261 Q CA 1.930 57.756 55.803 0.038 0.000 0.843 261 Q CB -0.937 27.807 28.738 0.010 0.000 0.908 261 Q HN 0.269 nan 8.270 nan 0.000 0.420 262 E N -0.596 119.627 120.200 0.037 0.000 2.130 262 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 262 E C 1.853 178.472 176.600 0.033 0.000 0.998 262 E CA 1.465 57.883 56.400 0.030 0.000 0.806 262 E CB -0.257 29.451 29.700 0.014 0.000 0.738 262 E HN 0.373 nan 8.360 nan 0.000 0.459 263 M N 0.047 119.666 119.600 0.031 0.000 2.123 263 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 263 M C 2.044 178.365 176.300 0.035 0.000 1.069 263 M CA 1.445 56.754 55.300 0.014 0.000 1.133 263 M CB -0.514 32.071 32.600 -0.025 0.000 1.356 263 M HN 0.123 nan 8.290 nan 0.000 0.415 264 Y N 0.971 121.240 120.300 -0.052 0.000 2.165 264 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 264 Y C 1.687 177.574 175.900 -0.023 0.000 1.155 264 Y CA 2.374 60.451 58.100 -0.040 0.000 1.164 264 Y CB -0.573 37.864 38.460 -0.038 0.000 0.978 264 Y HN 0.328 nan 8.280 nan 0.000 0.513 265 D N 0.403 120.832 120.400 0.047 0.000 2.104 265 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 265 D C 2.303 178.543 176.300 -0.099 0.000 0.994 265 D CA 2.088 56.064 54.000 -0.040 0.000 0.830 265 D CB -0.488 40.330 40.800 0.029 0.000 0.959 265 D HN 0.472 nan 8.370 nan 0.000 0.452 266 I N 0.440 120.978 120.570 -0.054 0.000 2.208 266 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 266 I C 2.304 178.384 176.117 -0.060 0.000 1.097 266 I CA 0.728 62.005 61.300 -0.038 0.000 1.363 266 I CB -0.146 37.853 38.000 -0.002 0.000 1.051 266 I HN 0.009 nan 8.210 nan 0.000 0.413 267 L N 0.039 121.200 121.223 -0.103 0.000 2.275 267 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 267 L C 2.106 178.879 176.870 -0.163 0.000 1.119 267 L CA 1.285 56.056 54.840 -0.116 0.000 0.790 267 L CB -0.529 41.447 42.059 -0.139 0.000 0.919 267 L HN 0.435 nan 8.230 nan 0.000 0.443 268 N N -0.682 117.873 118.700 -0.241 0.000 2.460 268 N HA -0.008 4.732 4.740 -0.000 0.000 0.193 268 N C 1.438 176.858 175.510 -0.151 0.000 1.080 268 N CA 0.161 53.056 53.050 -0.258 0.000 0.869 268 N CB 0.585 38.780 38.487 -0.487 0.000 1.201 268 N HN 0.253 nan 8.380 nan 0.000 0.457 269 K N -0.017 120.299 120.400 -0.141 0.000 2.399 269 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 269 K C 0.997 177.469 176.600 -0.214 0.000 1.117 269 K CA 0.277 56.476 56.287 -0.147 0.000 0.965 269 K CB 0.719 33.138 32.500 -0.135 0.000 0.983 269 K HN -0.111 nan 8.250 nan 0.000 0.531 270 K N 0.470 120.784 120.400 -0.143 0.000 2.374 270 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 270 K C 0.220 176.897 176.600 0.129 0.000 1.040 270 K CA -0.089 56.132 56.287 -0.110 0.000 1.085 270 K CB 1.102 33.596 32.500 -0.011 0.000 0.873 270 K HN -0.061 nan 8.250 nan 0.000 0.539 271 S N -0.665 115.082 115.700 0.079 0.000 2.448 271 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 271 S C 0.830 175.528 174.600 0.163 0.000 1.145 271 S CA -0.192 58.084 58.200 0.125 0.000 1.022 271 S CB 0.427 63.665 63.200 0.063 0.000 1.202 271 S HN 0.447 nan 8.310 nan 0.000 0.479 272 G N 0.493 109.376 108.800 0.138 0.000 2.614 272 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.303 272 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.303 272 G C 0.920 175.936 174.900 0.195 0.000 1.270 272 G CA 0.339 45.535 45.100 0.161 0.000 0.988 272 G HN 0.705 nan 8.290 nan 0.000 0.551 273 V N 0.120 120.159 119.914 0.209 0.000 2.332 273 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 273 V C 2.250 178.459 176.094 0.190 0.000 1.055 273 V CA 3.029 65.436 62.300 0.178 0.000 1.038 273 V CB -0.971 30.928 31.823 0.127 0.000 0.651 273 V HN 0.585 nan 8.190 nan 0.000 0.450 274 Y N 1.463 121.820 120.300 0.095 0.000 2.128 274 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 274 Y C 2.346 178.315 175.900 0.115 0.000 1.154 274 Y CA 2.029 60.186 58.100 0.094 0.000 1.149 274 Y CB -0.783 37.714 38.460 0.061 0.000 0.976 274 Y HN 0.220 nan 8.280 nan 0.000 0.505 275 G N 0.347 109.350 108.800 0.339 0.000 2.459 275 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 275 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 275 G C 1.654 176.657 174.900 0.173 0.000 1.183 275 G CA 1.334 46.580 45.100 0.244 0.000 0.776 275 G HN 0.456 nan 8.290 nan 0.000 0.552 276 L N 1.385 122.716 121.223 0.179 0.000 2.079 276 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 276 L C 2.663 179.722 176.870 0.315 0.000 1.081 276 L CA 1.470 56.435 54.840 0.208 0.000 0.752 276 L CB -0.250 41.889 42.059 0.133 0.000 0.896 276 L HN 0.405 nan 8.230 nan 0.000 0.433 277 S N -1.264 114.565 115.700 0.215 0.000 2.685 277 S HA 0.112 4.582 4.470 -0.000 0.000 0.240 277 S C 0.673 175.342 174.600 0.116 0.000 0.967 277 S CA -0.473 57.884 58.200 0.262 0.000 1.009 277 S CB -0.220 63.116 63.200 0.226 0.000 0.776 277 S HN 0.356 nan 8.310 nan 0.000 0.467 278 K N 0.236 120.669 120.400 0.056 0.000 3.048 278 K HA -0.201 4.119 4.320 -0.000 0.000 0.274 278 K C 0.825 177.336 176.600 -0.148 0.000 1.098 278 K CA 0.518 56.783 56.287 -0.036 0.000 0.807 278 K CB -2.227 30.230 32.500 -0.071 0.000 1.217 278 K HN 1.107 nan 8.250 nan 0.000 0.477 279 G N -0.474 108.072 108.800 -0.423 0.000 2.131 279 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.201 279 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.201 279 G C 0.325 174.962 174.900 -0.437 0.000 1.000 279 G CA 0.173 44.749 45.100 -0.873 0.000 0.680 279 G HN 0.272 nan 8.290 nan 0.000 0.514 280 F N 1.280 121.019 119.950 -0.351 0.000 2.074 280 F HA 0.533 5.060 4.527 -0.000 0.000 0.293 280 F C 1.263 177.000 175.800 -0.106 0.000 1.116 280 F CA 1.949 59.859 58.000 -0.150 0.000 1.212 280 F CB 0.211 39.174 39.000 -0.062 0.000 0.998 280 F HN 0.535 nan 8.300 nan 0.000 0.471 281 S N -1.917 113.692 115.700 -0.153 0.000 2.587 281 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 281 S C 0.085 174.733 174.600 0.081 0.000 1.154 281 S CA -0.119 58.009 58.200 -0.120 0.000 0.824 281 S CB 0.921 63.960 63.200 -0.270 0.000 1.118 281 S HN 0.328 nan 8.310 nan 0.000 0.462 282 S N 0.691 116.479 115.700 0.146 0.000 2.540 282 S HA 0.266 4.736 4.470 -0.000 0.000 0.222 282 S C -0.090 174.554 174.600 0.074 0.000 1.008 282 S CA -0.043 58.259 58.200 0.169 0.000 0.939 282 S CB -0.039 63.281 63.200 0.201 0.000 0.865 282 S HN 0.623 nan 8.310 nan 0.000 0.499 283 D N 1.884 122.300 120.400 0.026 0.000 2.325 283 D HA 0.251 4.891 4.640 -0.000 0.000 0.251 283 D C 1.078 177.356 176.300 -0.035 0.000 1.196 283 D CA -0.288 53.708 54.000 -0.007 0.000 0.866 283 D CB 0.785 41.572 40.800 -0.022 0.000 1.101 283 D HN -0.035 nan 8.370 nan 0.000 0.476 284 M N 3.777 123.328 119.600 -0.082 0.000 2.202 284 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 284 M C 1.812 178.042 176.300 -0.117 0.000 1.063 284 M CA 1.301 56.492 55.300 -0.181 0.000 1.097 284 M CB -0.430 31.955 32.600 -0.358 0.000 1.382 284 M HN 0.552 nan 8.290 nan 0.000 0.413 285 R N -1.319 119.139 120.500 -0.070 0.000 2.193 285 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 285 R C 1.112 177.407 176.300 -0.008 0.000 1.055 285 R CA 1.028 57.103 56.100 -0.041 0.000 0.995 285 R CB -0.672 29.608 30.300 -0.034 0.000 0.893 285 R HN 0.199 nan 8.270 nan 0.000 0.459 286 D N 1.489 121.888 120.400 -0.001 0.000 2.178 286 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 286 D C 1.894 178.291 176.300 0.162 0.000 0.980 286 D CA 0.998 55.022 54.000 0.040 0.000 0.842 286 D CB -0.002 40.769 40.800 -0.050 0.000 0.948 286 D HN 0.280 nan 8.370 nan 0.000 0.472 287 I N 0.374 121.012 120.570 0.112 0.000 2.333 287 I HA -0.149 4.021 4.170 -0.000 0.000 0.246 287 I C 2.366 178.501 176.117 0.030 0.000 1.106 287 I CA 0.619 61.982 61.300 0.105 0.000 1.411 287 I CB -0.028 37.992 38.000 0.033 0.000 1.082 287 I HN -0.064 nan 8.210 nan 0.000 0.420 288 E N 1.251 121.445 120.200 -0.011 0.000 2.049 288 E HA -0.346 4.004 4.350 -0.000 0.000 0.198 288 E C 2.065 178.666 176.600 0.002 0.000 1.007 288 E CA 2.014 58.401 56.400 -0.021 0.000 0.809 288 E CB -0.073 29.605 29.700 -0.037 0.000 0.749 288 E HN 0.459 nan 8.360 nan 0.000 0.450 289 E N -0.170 120.042 120.200 0.021 0.000 2.058 289 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 289 E C 1.909 178.533 176.600 0.040 0.000 0.997 289 E CA 1.440 57.858 56.400 0.031 0.000 0.801 289 E CB -0.271 29.455 29.700 0.044 0.000 0.746 289 E HN 0.347 nan 8.360 nan 0.000 0.450 290 A N 0.850 123.710 122.820 0.067 0.000 1.969 290 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 290 A C 2.374 179.952 177.584 -0.010 0.000 1.169 290 A CA 1.547 53.605 52.037 0.035 0.000 0.635 290 A CB -0.672 18.341 19.000 0.022 0.000 0.810 290 A HN 0.442 nan 8.150 nan 0.000 0.445 291 A N -0.220 122.593 122.820 -0.012 0.000 1.898 291 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 291 A C 2.070 179.644 177.584 -0.017 0.000 1.181 291 A CA 1.393 53.415 52.037 -0.025 0.000 0.620 291 A CB -0.554 18.427 19.000 -0.033 0.000 0.819 291 A HN 0.451 nan 8.150 nan 0.000 0.442 292 L N -0.923 120.294 121.223 -0.009 0.000 2.275 292 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 292 L C 1.982 178.849 176.870 -0.004 0.000 1.119 292 L CA 1.065 55.901 54.840 -0.007 0.000 0.790 292 L CB -0.169 41.887 42.059 -0.005 0.000 0.919 292 L HN 0.303 nan 8.230 nan 0.000 0.443 293 K N -0.353 120.046 120.400 -0.002 0.000 2.444 293 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 293 K C 1.203 177.799 176.600 -0.006 0.000 1.024 293 K CA 0.568 56.855 56.287 -0.001 0.000 1.077 293 K CB 0.372 32.876 32.500 0.007 0.000 0.833 293 K HN 0.365 nan 8.250 nan 0.000 0.517 294 G N 1.768 110.562 108.800 -0.010 0.000 2.179 294 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 294 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 294 G C -0.228 174.665 174.900 -0.012 0.000 0.990 294 G CA -0.083 45.011 45.100 -0.010 0.000 0.646 294 G HN 0.463 nan 8.290 nan 0.000 0.517 295 D N 0.992 121.380 120.400 -0.021 0.000 2.389 295 D HA 0.126 4.766 4.640 -0.000 0.000 0.263 295 D C 1.438 177.739 176.300 0.001 0.000 1.255 295 D CA 0.009 53.995 54.000 -0.023 0.000 0.914 295 D CB 0.525 41.284 40.800 -0.069 0.000 1.116 295 D HN 0.259 nan 8.370 nan 0.000 0.502 296 E N 3.788 124.008 120.200 0.034 0.000 2.118 296 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 296 E C 1.576 178.225 176.600 0.082 0.000 0.992 296 E CA 0.716 57.149 56.400 0.054 0.000 0.804 296 E CB -0.193 29.553 29.700 0.078 0.000 0.741 296 E HN 0.747 nan 8.360 nan 0.000 0.458 297 W N 0.405 121.656 121.300 -0.083 0.000 2.388 297 W HA -0.195 4.465 4.660 -0.000 0.000 0.294 297 W C 2.001 178.474 176.519 -0.076 0.000 1.212 297 W CA 0.928 58.224 57.345 -0.082 0.000 1.271 297 W CB -0.152 29.243 29.460 -0.107 0.000 1.126 297 W HN 0.090 nan 8.180 nan 0.000 0.535 298 C N 0.574 119.825 119.300 -0.082 0.000 2.446 298 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 298 C C 2.587 177.481 174.990 -0.159 0.000 1.275 298 C CA 1.049 59.982 59.018 -0.142 0.000 1.727 298 C CB -1.074 26.618 27.740 -0.080 0.000 2.010 298 C HN 0.277 nan 8.230 nan 0.000 0.486 299 K N 0.281 120.610 120.400 -0.119 0.000 2.127 299 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 299 K C 1.796 178.305 176.600 -0.151 0.000 1.047 299 K CA 1.402 57.628 56.287 -0.102 0.000 0.927 299 K CB -0.362 32.096 32.500 -0.069 0.000 0.716 299 K HN 0.363 nan 8.250 nan 0.000 0.450 300 L N 0.480 121.538 121.223 -0.275 0.000 2.044 300 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 300 L C 2.006 178.680 176.870 -0.325 0.000 1.075 300 L CA 1.347 55.969 54.840 -0.363 0.000 0.747 300 L CB -0.303 41.366 42.059 -0.650 0.000 0.903 300 L HN -0.092 nan 8.230 nan 0.000 0.435 301 V N -0.351 119.326 119.914 -0.395 0.000 2.252 301 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 301 V C 2.498 178.556 176.094 -0.061 0.000 1.056 301 V CA 1.868 64.039 62.300 -0.214 0.000 1.022 301 V CB -0.994 30.726 31.823 -0.170 0.000 0.641 301 V HN 0.488 nan 8.190 nan 0.000 0.445 302 L N 0.447 121.625 121.223 -0.074 0.000 1.971 302 L HA -0.235 4.104 4.340 -0.000 0.000 0.215 302 L C 2.474 179.396 176.870 0.085 0.000 1.072 302 L CA 2.130 56.966 54.840 -0.006 0.000 0.758 302 L CB -1.065 40.973 42.059 -0.035 0.000 0.889 302 L HN 0.405 nan 8.230 nan 0.000 0.433 303 E N -0.679 119.541 120.200 0.034 0.000 2.130 303 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 303 E C 2.271 178.949 176.600 0.131 0.000 0.998 303 E CA 1.741 58.190 56.400 0.083 0.000 0.806 303 E CB -0.236 29.469 29.700 0.009 0.000 0.738 303 E HN 0.580 nan 8.360 nan 0.000 0.459 304 I N 0.021 120.638 120.570 0.079 0.000 2.142 304 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 304 I C 2.305 178.541 176.117 0.198 0.000 1.078 304 I CA 1.140 62.510 61.300 0.116 0.000 1.343 304 I CB -0.301 37.728 38.000 0.049 0.000 1.046 304 I HN 0.127 nan 8.210 nan 0.000 0.405 305 Y N 2.067 122.403 120.300 0.060 0.000 2.030 305 Y HA -0.397 4.152 4.550 -0.000 0.000 0.274 305 Y C 2.378 178.329 175.900 0.085 0.000 1.153 305 Y CA 2.222 60.363 58.100 0.068 0.000 1.115 305 Y CB -0.409 38.081 38.460 0.049 0.000 0.969 305 Y HN 0.240 nan 8.280 nan 0.000 0.488 306 D N -0.953 119.621 120.400 0.290 0.000 2.106 306 D HA -0.277 4.363 4.640 -0.000 0.000 0.191 306 D C 2.000 178.353 176.300 0.089 0.000 0.997 306 D CA 1.895 56.016 54.000 0.201 0.000 0.834 306 D CB -1.187 39.769 40.800 0.260 0.000 0.956 306 D HN 0.476 nan 8.370 nan 0.000 0.448 307 Y N 1.768 122.042 120.300 -0.043 0.000 2.062 307 Y HA -0.292 4.258 4.550 -0.000 0.000 0.276 307 Y C 2.459 178.207 175.900 -0.254 0.000 1.189 307 Y CA 1.989 59.928 58.100 -0.267 0.000 1.130 307 Y CB -0.248 38.141 38.460 -0.119 0.000 0.959 307 Y HN -0.144 nan 8.280 nan 0.000 0.499 308 R N -0.128 120.269 120.500 -0.172 0.000 2.115 308 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 308 R C 2.319 178.556 176.300 -0.104 0.000 1.111 308 R CA 1.501 57.481 56.100 -0.201 0.000 0.976 308 R CB -0.368 29.912 30.300 -0.033 0.000 0.870 308 R HN 0.477 nan 8.270 nan 0.000 0.445 309 I N 0.494 121.005 120.570 -0.099 0.000 2.163 309 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 309 I C 2.543 178.635 176.117 -0.042 0.000 1.085 309 I CA 1.470 62.750 61.300 -0.033 0.000 1.347 309 I CB -0.394 37.610 38.000 0.005 0.000 1.044 309 I HN 0.210 nan 8.210 nan 0.000 0.408 310 A N 0.606 123.339 122.820 -0.143 0.000 1.940 310 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 310 A C 2.304 179.745 177.584 -0.238 0.000 1.176 310 A CA 1.826 53.755 52.037 -0.181 0.000 0.631 310 A CB -0.496 18.250 19.000 -0.425 0.000 0.814 310 A HN 0.353 nan 8.150 nan 0.000 0.446 311 K N -1.911 118.245 120.400 -0.406 0.000 2.097 311 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 311 K C 1.820 178.204 176.600 -0.361 0.000 1.050 311 K CA 1.508 57.541 56.287 -0.424 0.000 0.938 311 K CB -0.299 31.841 32.500 -0.600 0.000 0.718 311 K HN 0.595 nan 8.250 nan 0.000 0.442 312 Y N 1.063 121.165 120.300 -0.330 0.000 2.200 312 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 312 Y C 1.989 177.658 175.900 -0.386 0.000 1.137 312 Y CA 1.129 58.962 58.100 -0.444 0.000 1.163 312 Y CB -0.146 38.056 38.460 -0.429 0.000 0.988 312 Y HN -0.037 nan 8.280 nan 0.000 0.518 313 I N -0.778 119.768 120.570 -0.040 0.000 2.163 313 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 313 I C 2.667 178.791 176.117 0.010 0.000 1.085 313 I CA 1.595 62.897 61.300 0.005 0.000 1.347 313 I CB -1.000 37.014 38.000 0.023 0.000 1.044 313 I HN 0.271 nan 8.210 nan 0.000 0.408 314 G N 0.443 109.240 108.800 -0.004 0.000 2.446 314 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 314 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 314 G C 1.866 176.767 174.900 0.001 0.000 1.168 314 G CA 0.910 46.042 45.100 0.052 0.000 0.771 314 G HN 0.508 nan 8.290 nan 0.000 0.551 315 A N -0.104 122.644 122.820 -0.120 0.000 1.902 315 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 315 A C 2.296 179.924 177.584 0.073 0.000 1.181 315 A CA 1.607 53.571 52.037 -0.122 0.000 0.623 315 A CB -0.563 18.224 19.000 -0.356 0.000 0.818 315 A HN 0.372 nan 8.150 nan 0.000 0.443 316 Y N -0.409 119.889 120.300 -0.003 0.000 2.337 316 Y HA 0.127 4.677 4.550 -0.000 0.000 0.293 316 Y C 2.902 178.787 175.900 -0.026 0.000 1.123 316 Y CA -0.136 57.961 58.100 -0.005 0.000 1.201 316 Y CB -1.192 37.278 38.460 0.017 0.000 1.011 316 Y HN 0.341 nan 8.280 nan 0.000 0.545 317 A N 0.425 123.326 122.820 0.135 0.000 1.892 317 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 317 A C 2.555 180.163 177.584 0.040 0.000 1.188 317 A CA 2.351 54.421 52.037 0.055 0.000 0.631 317 A CB -1.157 17.863 19.000 0.035 0.000 0.822 317 A HN 0.365 nan 8.150 nan 0.000 0.447 318 A N -0.381 122.472 122.820 0.056 0.000 1.902 318 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 318 A C 2.510 180.109 177.584 0.025 0.000 1.181 318 A CA 2.093 54.153 52.037 0.038 0.000 0.623 318 A CB -1.019 18.003 19.000 0.036 0.000 0.818 318 A HN 1.141 nan 8.150 nan 0.000 0.443 319 A N -0.722 122.127 122.820 0.049 0.000 1.933 319 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 319 A C 2.117 179.675 177.584 -0.042 0.000 1.175 319 A CA 1.886 53.931 52.037 0.013 0.000 0.628 319 A CB -0.450 18.573 19.000 0.039 0.000 0.814 319 A HN 0.523 nan 8.150 nan 0.000 0.444 320 M N -1.671 117.897 119.600 -0.052 0.000 2.502 320 M HA 0.124 4.604 4.480 -0.000 0.000 0.243 320 M C 0.650 176.897 176.300 -0.088 0.000 1.130 320 M CA 0.318 55.551 55.300 -0.110 0.000 1.055 320 M CB 0.200 32.710 32.600 -0.150 0.000 1.457 320 M HN 0.458 nan 8.290 nan 0.000 0.488 321 N N 1.546 120.221 118.700 -0.042 0.000 2.740 321 N HA -0.115 4.625 4.740 -0.000 0.000 0.248 321 N C -0.556 174.939 175.510 -0.026 0.000 1.062 321 N CA 1.123 54.160 53.050 -0.022 0.000 0.704 321 N CB -0.955 37.523 38.487 -0.015 0.000 0.968 321 N HN 0.670 nan 8.380 nan 0.000 0.547 322 G N -2.455 106.325 108.800 -0.033 0.000 2.352 322 G HA2 0.424 4.384 3.960 -0.000 0.000 0.305 322 G HA3 0.424 4.384 3.960 -0.000 0.000 0.305 322 G C -1.555 173.318 174.900 -0.046 0.000 1.537 322 G CA -0.309 44.770 45.100 -0.035 0.000 0.959 322 G HN 0.803 nan 8.290 nan 0.000 0.668 323 V N 0.536 120.424 119.914 -0.043 0.000 2.656 323 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 323 V C -0.245 175.829 176.094 -0.034 0.000 1.051 323 V CA -0.703 61.572 62.300 -0.042 0.000 0.893 323 V CB 2.000 33.797 31.823 -0.045 0.000 0.999 323 V HN 0.773 nan 8.190 nan 0.000 0.426 324 D N 2.037 122.422 120.400 -0.024 0.000 2.379 324 D HA 0.434 5.074 4.640 -0.000 0.000 0.218 324 D C 0.541 176.835 176.300 -0.011 0.000 1.006 324 D CA 1.120 55.115 54.000 -0.009 0.000 0.893 324 D CB 1.539 42.346 40.800 0.011 0.000 1.019 324 D HN 0.731 nan 8.370 nan 0.000 0.503 325 A N 0.276 123.086 122.820 -0.017 0.000 2.604 325 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 325 A C -1.551 176.009 177.584 -0.040 0.000 1.067 325 A CA -0.566 51.459 52.037 -0.020 0.000 0.683 325 A CB 1.257 20.251 19.000 -0.011 0.000 1.281 325 A HN 0.001 nan 8.150 nan 0.000 0.407 326 I N 1.230 121.763 120.570 -0.062 0.000 2.465 326 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 326 I C -0.870 175.134 176.117 -0.189 0.000 1.014 326 I CA -1.003 60.211 61.300 -0.144 0.000 1.093 326 I CB 2.135 40.023 38.000 -0.187 0.000 1.267 326 I HN 0.334 nan 8.210 nan 0.000 0.431 327 V N 6.072 125.851 119.914 -0.225 0.000 2.448 327 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 327 V C -0.599 175.331 176.094 -0.273 0.000 1.025 327 V CA -0.598 61.608 62.300 -0.157 0.000 0.859 327 V CB 1.478 33.273 31.823 -0.046 0.000 0.988 327 V HN 0.353 nan 8.190 nan 0.000 0.431 328 F N 2.568 122.544 119.950 0.044 0.000 2.421 328 F HA 0.752 5.279 4.527 -0.000 0.000 0.337 328 F C 0.601 176.408 175.800 0.012 0.000 1.105 328 F CA -0.017 58.004 58.000 0.035 0.000 1.049 328 F CB 2.035 41.055 39.000 0.032 0.000 1.139 328 F HN 0.530 nan 8.300 nan 0.000 0.479 329 T N 1.424 116.076 114.554 0.164 0.000 2.739 329 T HA 0.723 5.073 4.350 -0.000 0.000 0.303 329 T C -0.984 173.644 174.700 -0.120 0.000 1.389 329 T CA 0.228 62.352 62.100 0.041 0.000 1.001 329 T CB 1.084 69.979 68.868 0.044 0.000 1.436 329 T HN 1.538 nan 8.240 nan 0.000 0.500 330 A N -0.383 122.323 122.820 -0.190 0.000 3.682 330 A HA 0.205 4.525 4.320 -0.000 0.000 0.628 330 A C 1.405 178.889 177.584 -0.167 0.000 0.718 330 A CA 0.822 52.654 52.037 -0.342 0.000 0.282 330 A CB -1.921 16.495 19.000 -0.974 0.000 3.621 330 A HN 2.213 nan 8.150 nan 0.000 0.523 331 G N -1.286 107.430 108.800 -0.141 0.000 2.703 331 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.222 331 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.222 331 G C 1.519 176.395 174.900 -0.040 0.000 1.183 331 G CA 2.892 47.953 45.100 -0.065 0.000 0.775 331 G HN 1.800 nan 8.290 nan 0.000 0.615 332 V N 0.962 120.861 119.914 -0.024 0.000 2.426 332 V HA 0.117 4.237 4.120 -0.000 0.000 0.242 332 V C 3.126 179.224 176.094 0.005 0.000 1.036 332 V CA 1.600 63.904 62.300 0.007 0.000 1.044 332 V CB -0.853 31.017 31.823 0.078 0.000 0.688 332 V HN 0.484 nan 8.190 nan 0.000 0.462 333 G N -0.016 108.801 108.800 0.029 0.000 2.450 333 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 333 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 333 G C 1.394 176.318 174.900 0.041 0.000 1.130 333 G CA 1.003 46.151 45.100 0.081 0.000 0.760 333 G HN 0.607 nan 8.290 nan 0.000 0.557 334 E N -0.123 120.085 120.200 0.013 0.000 2.318 334 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 334 E C 1.231 177.825 176.600 -0.010 0.000 0.998 334 E CA 0.279 56.686 56.400 0.011 0.000 0.859 334 E CB 0.214 29.916 29.700 0.004 0.000 0.812 334 E HN 0.326 nan 8.360 nan 0.000 0.492 335 N N -0.245 118.440 118.700 -0.024 0.000 2.143 335 N HA 0.017 4.757 4.740 -0.000 0.000 0.222 335 N C -0.409 175.077 175.510 -0.039 0.000 1.264 335 N CA 0.156 53.189 53.050 -0.028 0.000 0.897 335 N CB 1.590 40.063 38.487 -0.024 0.000 1.092 335 N HN -0.151 nan 8.380 nan 0.000 0.516 336 S N 2.002 117.668 115.700 -0.056 0.000 2.516 336 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 336 S C -2.004 172.537 174.600 -0.098 0.000 1.251 336 S CA -1.556 56.605 58.200 -0.065 0.000 1.153 336 S CB 1.131 64.298 63.200 -0.056 0.000 1.009 336 S HN -0.128 nan 8.310 nan 0.000 0.479 337 P HA 0.002 nan 4.420 nan 0.000 0.220 337 P C 1.209 178.459 177.300 -0.082 0.000 1.148 337 P CA 0.732 63.781 63.100 -0.084 0.000 0.803 337 P CB 0.107 31.778 31.700 -0.049 0.000 0.782 338 I N -1.195 119.340 120.570 -0.059 0.000 2.202 338 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 338 I C 2.122 178.217 176.117 -0.036 0.000 1.091 338 I CA 1.628 62.905 61.300 -0.038 0.000 1.368 338 I CB -1.174 36.811 38.000 -0.026 0.000 1.058 338 I HN -0.028 nan 8.210 nan 0.000 0.410 339 T N 0.517 115.042 114.554 -0.048 0.000 2.708 339 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 339 T C 2.036 176.667 174.700 -0.114 0.000 1.037 339 T CA 1.263 63.350 62.100 -0.021 0.000 1.146 339 T CB -0.209 68.670 68.868 0.019 0.000 0.865 339 T HN 0.272 nan 8.240 nan 0.000 0.435 340 R N 0.754 121.074 120.500 -0.300 0.000 2.091 340 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 340 R C 2.573 178.761 176.300 -0.187 0.000 1.136 340 R CA 1.146 56.913 56.100 -0.555 0.000 0.959 340 R CB -0.217 29.699 30.300 -0.641 0.000 0.856 340 R HN 0.378 nan 8.270 nan 0.000 0.437 341 E N 1.112 121.260 120.200 -0.087 0.000 2.072 341 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 341 E C 1.378 178.005 176.600 0.045 0.000 0.985 341 E CA 1.396 57.791 56.400 -0.007 0.000 0.801 341 E CB -0.039 29.653 29.700 -0.013 0.000 0.750 341 E HN 0.153 nan 8.360 nan 0.000 0.452 342 D N -0.266 120.169 120.400 0.060 0.000 2.097 342 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 342 D C 2.066 178.527 176.300 0.268 0.000 0.989 342 D CA 1.282 55.359 54.000 0.127 0.000 0.827 342 D CB 0.050 40.936 40.800 0.144 0.000 0.966 342 D HN 0.019 nan 8.370 nan 0.000 0.456 343 V N -0.218 119.851 119.914 0.259 0.000 2.343 343 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 343 V C 2.569 178.898 176.094 0.392 0.000 1.051 343 V CA 1.513 64.023 62.300 0.351 0.000 1.036 343 V CB -0.381 31.625 31.823 0.304 0.000 0.654 343 V HN 0.440 nan 8.190 nan 0.000 0.451 344 C N 0.545 120.012 119.300 0.279 0.000 2.481 344 C HA -0.042 4.418 4.460 -0.000 0.000 0.275 344 C C 3.104 178.210 174.990 0.193 0.000 1.419 344 C CA 0.835 59.996 59.018 0.239 0.000 1.773 344 C CB -1.211 26.642 27.740 0.188 0.000 1.862 344 C HN 0.779 nan 8.230 nan 0.000 0.530 345 S N -0.078 115.710 115.700 0.146 0.000 2.423 345 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 345 S C 1.355 175.970 174.600 0.026 0.000 1.014 345 S CA 1.165 59.380 58.200 0.025 0.000 0.965 345 S CB -0.823 62.318 63.200 -0.099 0.000 0.785 345 S HN 0.684 nan 8.310 nan 0.000 0.495 346 Y N 1.295 121.685 120.300 0.150 0.000 2.616 346 Y HA 0.343 4.893 4.550 -0.000 0.000 0.296 346 Y C 1.551 177.640 175.900 0.314 0.000 1.154 346 Y CA 0.352 58.563 58.100 0.186 0.000 1.325 346 Y CB -0.172 38.390 38.460 0.169 0.000 1.007 346 Y HN 0.268 nan 8.280 nan 0.000 0.542 347 L N -0.099 121.358 121.223 0.390 0.000 2.959 347 L HA 0.117 4.457 4.340 -0.000 0.000 0.259 347 L C 1.709 178.641 176.870 0.103 0.000 1.185 347 L CA 0.077 55.087 54.840 0.284 0.000 0.998 347 L CB 0.059 42.215 42.059 0.161 0.000 1.337 347 L HN 0.274 nan 8.230 nan 0.000 0.555 348 E N 1.069 121.380 120.200 0.186 0.000 2.274 348 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 348 E C 1.954 178.607 176.600 0.089 0.000 0.996 348 E CA 0.917 57.375 56.400 0.097 0.000 0.840 348 E CB -0.362 29.393 29.700 0.092 0.000 0.772 348 E HN 0.600 nan 8.360 nan 0.000 0.491 349 F N 0.892 120.867 119.950 0.042 0.000 2.333 349 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 349 F C 1.710 177.530 175.800 0.032 0.000 1.083 349 F CA 0.649 58.670 58.000 0.035 0.000 1.395 349 F CB -0.175 38.847 39.000 0.038 0.000 1.056 349 F HN -0.099 nan 8.300 nan 0.000 0.529 350 L N 0.646 121.387 121.223 -0.804 0.000 2.567 350 L HA 0.332 4.672 4.340 -0.000 0.000 0.225 350 L C 1.623 178.343 176.870 -0.250 0.000 1.119 350 L CA 0.632 55.102 54.840 -0.617 0.000 0.871 350 L CB -0.452 41.196 42.059 -0.685 0.000 1.036 350 L HN 0.547 nan 8.230 nan 0.000 0.459 351 G N 0.456 109.166 108.800 -0.150 0.000 2.140 351 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.211 351 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.211 351 G C -0.049 174.825 174.900 -0.043 0.000 1.013 351 G CA -0.227 44.834 45.100 -0.065 0.000 0.705 351 G HN 0.053 nan 8.290 nan 0.000 0.508 352 V N 0.835 120.723 119.914 -0.042 0.000 2.385 352 V HA 0.549 4.669 4.120 -0.000 0.000 0.269 352 V C 0.458 176.569 176.094 0.027 0.000 1.043 352 V CA 0.021 62.320 62.300 -0.001 0.000 0.906 352 V CB 1.349 33.180 31.823 0.012 0.000 0.995 352 V HN 0.323 nan 8.190 nan 0.000 0.467 353 K N 4.740 125.158 120.400 0.030 0.000 2.443 353 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 353 K C -1.430 175.194 176.600 0.040 0.000 0.933 353 K CA -0.881 55.426 56.287 0.034 0.000 0.792 353 K CB 2.361 34.876 32.500 0.024 0.000 1.185 353 K HN 0.314 nan 8.250 nan 0.000 0.425 354 L N 1.656 122.905 121.223 0.043 0.000 2.379 354 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 354 L C -0.167 176.720 176.870 0.029 0.000 1.084 354 L CA -0.097 54.769 54.840 0.043 0.000 0.802 354 L CB 0.989 43.075 42.059 0.045 0.000 1.175 354 L HN 0.534 nan 8.230 nan 0.000 0.448 355 D N 1.388 121.804 120.400 0.027 0.000 2.428 355 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 355 D C 0.894 177.202 176.300 0.014 0.000 1.123 355 D CA -0.110 53.901 54.000 0.019 0.000 0.869 355 D CB 0.705 41.516 40.800 0.018 0.000 1.032 355 D HN 0.390 nan 8.370 nan 0.000 0.506 356 K N 1.984 122.390 120.400 0.010 0.000 2.107 356 K HA -0.285 4.035 4.320 -0.000 0.000 0.211 356 K C 1.769 178.370 176.600 0.003 0.000 1.049 356 K CA 1.768 58.057 56.287 0.005 0.000 0.927 356 K CB 0.151 32.653 32.500 0.003 0.000 0.714 356 K HN 0.571 nan 8.250 nan 0.000 0.452 357 Q N 0.595 120.398 119.800 0.004 0.000 2.002 357 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 357 Q C 2.080 178.083 176.000 0.005 0.000 0.988 357 Q CA 1.507 57.312 55.803 0.004 0.000 0.843 357 Q CB -0.186 28.555 28.738 0.005 0.000 0.908 357 Q HN 0.239 nan 8.270 nan 0.000 0.420 358 K N 0.691 121.096 120.400 0.008 0.000 2.147 358 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 358 K C 1.842 178.448 176.600 0.010 0.000 1.049 358 K CA 1.149 57.442 56.287 0.011 0.000 0.936 358 K CB -0.194 32.316 32.500 0.017 0.000 0.722 358 K HN 0.278 nan 8.250 nan 0.000 0.446 359 N N 0.869 119.573 118.700 0.007 0.000 2.142 359 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 359 N C 1.333 176.836 175.510 -0.012 0.000 1.023 359 N CA 0.914 53.962 53.050 -0.002 0.000 0.852 359 N CB 0.215 38.698 38.487 -0.008 0.000 0.998 359 N HN 0.231 nan 8.380 nan 0.000 0.424 360 E N 0.195 120.390 120.200 -0.009 0.000 2.216 360 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 360 E C 1.526 178.121 176.600 -0.008 0.000 0.988 360 E CA 0.507 56.900 56.400 -0.012 0.000 0.834 360 E CB 0.135 29.829 29.700 -0.010 0.000 0.772 360 E HN 0.432 nan 8.360 nan 0.000 0.479 361 E N 0.497 120.695 120.200 -0.003 0.000 2.072 361 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 361 E C 0.495 177.095 176.600 0.000 0.000 0.982 361 E CA 1.121 57.520 56.400 -0.001 0.000 0.803 361 E CB 0.195 29.897 29.700 0.003 0.000 0.755 361 E HN 0.147 nan 8.360 nan 0.000 0.453 362 T N 1.377 115.932 114.554 0.003 0.000 3.455 362 T HA 0.371 4.721 4.350 -0.000 0.000 0.286 362 T C 0.294 174.995 174.700 0.002 0.000 1.157 362 T CA -0.255 61.849 62.100 0.007 0.000 1.090 362 T CB -1.106 67.772 68.868 0.017 0.000 1.112 362 T HN 0.138 nan 8.240 nan 0.000 0.779 363 I N -2.528 118.041 120.570 -0.001 0.000 3.074 363 I HA 0.657 4.827 4.170 -0.000 0.000 0.310 363 I C 0.172 176.287 176.117 -0.004 0.000 1.153 363 I CA -2.076 59.219 61.300 -0.007 0.000 0.993 363 I CB 1.828 39.821 38.000 -0.012 0.000 1.237 363 I HN 0.235 nan 8.210 nan 0.000 0.443 364 R N 2.309 122.804 120.500 -0.008 0.000 3.502 364 R HA -0.189 4.151 4.340 -0.000 0.000 0.266 364 R C 0.818 177.116 176.300 -0.003 0.000 1.077 364 R CA 0.824 56.919 56.100 -0.007 0.000 0.718 364 R CB -1.993 28.302 30.300 -0.008 0.000 1.120 364 R HN 1.465 nan 8.270 nan 0.000 0.457 365 G N -0.981 107.820 108.800 0.002 0.000 2.253 365 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.209 365 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.209 365 G C 0.197 175.106 174.900 0.015 0.000 0.997 365 G CA 0.131 45.236 45.100 0.008 0.000 0.640 365 G HN 0.277 nan 8.290 nan 0.000 0.496 366 K N 1.153 121.561 120.400 0.013 0.000 2.276 366 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 366 K C 0.374 176.988 176.600 0.023 0.000 1.001 366 K CA 0.559 56.856 56.287 0.016 0.000 0.927 366 K CB 0.549 33.056 32.500 0.011 0.000 0.969 366 K HN 0.610 nan 8.250 nan 0.000 0.490 367 E N -0.171 120.044 120.200 0.024 0.000 2.340 367 E HA 0.657 5.007 4.350 -0.000 0.000 0.273 367 E C -0.636 175.978 176.600 0.023 0.000 0.891 367 E CA -1.056 55.360 56.400 0.028 0.000 0.757 367 E CB 2.083 31.800 29.700 0.029 0.000 1.231 367 E HN 0.662 nan 8.360 nan 0.000 0.439 368 G N 1.675 110.492 108.800 0.027 0.000 2.321 368 G HA2 0.278 4.238 3.960 -0.000 0.000 0.296 368 G HA3 0.278 4.238 3.960 -0.000 0.000 0.296 368 G C -1.367 173.553 174.900 0.033 0.000 1.287 368 G CA -1.007 44.108 45.100 0.024 0.000 0.846 368 G HN 0.527 nan 8.290 nan 0.000 0.508 369 I N 0.900 121.488 120.570 0.029 0.000 2.428 369 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 369 I C 0.951 177.092 176.117 0.042 0.000 1.019 369 I CA -0.440 60.881 61.300 0.035 0.000 1.351 369 I CB 1.398 39.413 38.000 0.025 0.000 1.412 369 I HN 0.489 nan 8.210 nan 0.000 0.513 370 I N 1.737 122.341 120.570 0.057 0.000 4.187 370 I HA 0.086 4.256 4.170 -0.000 0.000 0.326 370 I C 0.927 177.075 176.117 0.052 0.000 1.302 370 I CA -0.098 61.236 61.300 0.056 0.000 1.196 370 I CB -0.151 37.892 38.000 0.071 0.000 1.095 370 I HN 0.530 nan 8.210 nan 0.000 0.411 371 S N 2.121 117.854 115.700 0.054 0.000 2.572 371 S HA 0.191 4.661 4.470 -0.000 0.000 0.279 371 S C 0.652 175.270 174.600 0.030 0.000 1.341 371 S CA -0.354 57.872 58.200 0.044 0.000 1.043 371 S CB 0.208 63.431 63.200 0.039 0.000 0.887 371 S HN 0.409 nan 8.310 nan 0.000 0.516 372 T N -0.379 114.190 114.554 0.026 0.000 2.918 372 T HA 0.275 4.625 4.350 -0.000 0.000 0.302 372 T C -1.661 173.048 174.700 0.016 0.000 1.045 372 T CA -1.434 60.678 62.100 0.019 0.000 1.114 372 T CB 0.033 68.911 68.868 0.017 0.000 0.965 372 T HN 0.395 nan 8.240 nan 0.000 0.540 373 P HA -0.247 nan 4.420 nan 0.000 0.222 373 P C 1.260 178.566 177.300 0.010 0.000 1.157 373 P CA 1.805 64.911 63.100 0.011 0.000 0.905 373 P CB -0.060 31.645 31.700 0.009 0.000 0.792 374 D N -1.709 118.697 120.400 0.009 0.000 2.347 374 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 374 D C 0.596 176.900 176.300 0.007 0.000 0.985 374 D CA 0.180 54.184 54.000 0.008 0.000 0.879 374 D CB -0.382 40.423 40.800 0.008 0.000 0.919 374 D HN 0.089 nan 8.370 nan 0.000 0.526 375 S N 0.500 116.205 115.700 0.008 0.000 2.544 375 S HA 0.019 4.489 4.470 -0.000 0.000 0.290 375 S C 1.126 175.726 174.600 0.000 0.000 1.276 375 S CA -0.433 57.771 58.200 0.006 0.000 1.075 375 S CB 0.810 64.018 63.200 0.013 0.000 0.849 375 S HN 0.129 nan 8.310 nan 0.000 0.494 376 R N 2.836 123.331 120.500 -0.009 0.000 2.189 376 R HA 0.112 4.452 4.340 -0.000 0.000 0.218 376 R C -0.099 176.189 176.300 -0.020 0.000 1.074 376 R CA 0.604 56.695 56.100 -0.015 0.000 0.991 376 R CB 0.155 30.441 30.300 -0.023 0.000 0.883 376 R HN 0.459 nan 8.270 nan 0.000 0.457 377 V N 2.247 122.147 119.914 -0.024 0.000 2.448 377 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 377 V C -0.319 175.773 176.094 -0.004 0.000 1.025 377 V CA -1.017 61.270 62.300 -0.023 0.000 0.859 377 V CB 1.842 33.639 31.823 -0.044 0.000 0.988 377 V HN 0.072 nan 8.190 nan 0.000 0.431 378 K N 3.502 123.902 120.400 0.000 0.000 2.249 378 K HA 0.594 4.914 4.320 -0.000 0.000 0.280 378 K C -0.893 175.717 176.600 0.018 0.000 1.033 378 K CA -0.415 55.879 56.287 0.012 0.000 0.946 378 K CB 1.950 34.456 32.500 0.010 0.000 1.005 378 K HN 0.397 nan 8.250 nan 0.000 0.469 379 V N 4.534 124.474 119.914 0.043 0.000 2.487 379 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 379 V C -0.599 175.550 176.094 0.091 0.000 1.028 379 V CA -0.957 61.388 62.300 0.075 0.000 0.860 379 V CB 1.274 33.185 31.823 0.146 0.000 0.991 379 V HN 0.542 nan 8.190 nan 0.000 0.427 380 L N 4.842 126.117 121.223 0.087 0.000 2.370 380 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 380 L C -0.436 176.516 176.870 0.138 0.000 1.002 380 L CA -0.694 54.197 54.840 0.084 0.000 0.818 380 L CB 2.199 44.278 42.059 0.033 0.000 1.325 380 L HN 0.345 nan 8.230 nan 0.000 0.418 381 V N 2.716 122.702 119.914 0.120 0.000 2.328 381 V HA 0.436 4.556 4.120 -0.000 0.000 0.278 381 V C -0.410 175.727 176.094 0.072 0.000 1.021 381 V CA -0.555 61.822 62.300 0.128 0.000 0.838 381 V CB 1.554 33.436 31.823 0.099 0.000 0.999 381 V HN 0.459 nan 8.190 nan 0.000 0.447 382 V N 8.047 127.999 119.914 0.063 0.000 2.289 382 V HA 0.316 4.436 4.120 -0.000 0.000 0.272 382 V C -2.225 173.905 176.094 0.061 0.000 1.026 382 V CA -1.890 60.428 62.300 0.030 0.000 0.807 382 V CB 1.641 33.445 31.823 -0.033 0.000 1.044 382 V HN 0.691 nan 8.190 nan 0.000 0.443 383 P HA -0.001 nan 4.420 nan 0.000 0.261 383 P C 0.276 177.675 177.300 0.166 0.000 1.183 383 P CA 0.638 63.790 63.100 0.086 0.000 0.761 383 P CB 0.519 32.258 31.700 0.065 0.000 0.785 384 T N 2.873 117.514 114.554 0.145 0.000 2.899 384 T HA 0.168 4.518 4.350 -0.000 0.000 0.295 384 T C 0.263 175.010 174.700 0.079 0.000 1.033 384 T CA -0.131 62.102 62.100 0.222 0.000 1.084 384 T CB -0.326 68.643 68.868 0.169 0.000 0.979 384 T HN 0.334 nan 8.240 nan 0.000 0.532 385 N N 2.582 121.197 118.700 -0.142 0.000 2.716 385 N HA 0.175 4.914 4.740 -0.000 0.000 0.245 385 N C 0.570 175.773 175.510 -0.513 0.000 1.495 385 N CA -0.317 52.519 53.050 -0.358 0.000 0.759 385 N CB 0.719 38.964 38.487 -0.403 0.000 1.261 385 N HN 0.718 nan 8.380 nan 0.000 0.515 386 E N 0.084 120.132 120.200 -0.253 0.000 2.204 386 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 386 E C 0.547 177.031 176.600 -0.194 0.000 0.990 386 E CA 1.215 57.495 56.400 -0.199 0.000 0.821 386 E CB 0.431 30.080 29.700 -0.085 0.000 0.750 386 E HN 0.485 nan 8.360 nan 0.000 0.477 387 E N 0.777 120.873 120.200 -0.174 0.000 2.028 387 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 387 E C 1.911 178.415 176.600 -0.160 0.000 0.988 387 E CA 0.537 56.854 56.400 -0.138 0.000 0.799 387 E CB -0.225 29.411 29.700 -0.107 0.000 0.755 387 E HN 0.088 nan 8.360 nan 0.000 0.447 388 L N 0.214 121.310 121.223 -0.213 0.000 2.079 388 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 388 L C 2.176 178.931 176.870 -0.193 0.000 1.081 388 L CA 1.709 56.430 54.840 -0.198 0.000 0.752 388 L CB -0.439 41.479 42.059 -0.235 0.000 0.896 388 L HN 0.209 nan 8.230 nan 0.000 0.433 389 M N -0.481 118.950 119.600 -0.281 0.000 2.108 389 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 389 M C 2.087 178.327 176.300 -0.101 0.000 1.066 389 M CA 1.882 57.081 55.300 -0.168 0.000 1.107 389 M CB -0.577 31.917 32.600 -0.176 0.000 1.356 389 M HN 0.322 nan 8.290 nan 0.000 0.406 390 I N -0.255 120.247 120.570 -0.113 0.000 2.179 390 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 390 I C 2.400 178.470 176.117 -0.079 0.000 1.088 390 I CA 1.225 62.469 61.300 -0.093 0.000 1.357 390 I CB -0.828 37.109 38.000 -0.104 0.000 1.051 390 I HN 0.397 nan 8.210 nan 0.000 0.409 391 A N 0.766 123.538 122.820 -0.081 0.000 1.917 391 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 391 A C 2.395 179.953 177.584 -0.044 0.000 1.182 391 A CA 1.766 53.766 52.037 -0.062 0.000 0.633 391 A CB -0.657 18.307 19.000 -0.060 0.000 0.819 391 A HN 0.340 nan 8.150 nan 0.000 0.448 392 R N -0.800 119.676 120.500 -0.040 0.000 2.092 392 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 392 R C 1.562 177.855 176.300 -0.012 0.000 1.119 392 R CA 1.485 57.575 56.100 -0.018 0.000 0.970 392 R CB -0.344 29.953 30.300 -0.004 0.000 0.864 392 R HN 0.484 nan 8.270 nan 0.000 0.440 393 D N -0.627 119.761 120.400 -0.019 0.000 2.149 393 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 393 D C 1.735 178.028 176.300 -0.012 0.000 0.972 393 D CA 1.306 55.299 54.000 -0.010 0.000 0.835 393 D CB -0.188 40.603 40.800 -0.016 0.000 0.966 393 D HN 0.106 nan 8.370 nan 0.000 0.476 394 T N 0.520 115.059 114.554 -0.026 0.000 2.674 394 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 394 T C 1.818 176.510 174.700 -0.013 0.000 1.039 394 T CA 1.575 63.661 62.100 -0.024 0.000 1.150 394 T CB -0.193 68.651 68.868 -0.040 0.000 0.864 394 T HN 0.154 nan 8.240 nan 0.000 0.427 395 K N 1.223 121.615 120.400 -0.013 0.000 2.020 395 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 395 K C 2.251 178.852 176.600 0.002 0.000 1.050 395 K CA 1.792 58.076 56.287 -0.006 0.000 0.929 395 K CB -0.112 32.384 32.500 -0.006 0.000 0.714 395 K HN 0.405 nan 8.250 nan 0.000 0.443 396 E N 0.292 120.495 120.200 0.005 0.000 2.038 396 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 396 E C 2.182 178.790 176.600 0.015 0.000 1.000 396 E CA 1.760 58.167 56.400 0.012 0.000 0.803 396 E CB -0.204 29.505 29.700 0.016 0.000 0.750 396 E HN 0.394 nan 8.360 nan 0.000 0.448 397 I N 0.741 121.320 120.570 0.015 0.000 2.179 397 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 397 I C 2.479 178.606 176.117 0.017 0.000 1.088 397 I CA 0.821 62.133 61.300 0.020 0.000 1.357 397 I CB -0.295 37.719 38.000 0.023 0.000 1.051 397 I HN -0.021 nan 8.210 nan 0.000 0.409 398 V N 0.496 120.417 119.914 0.010 0.000 2.343 398 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 398 V C 0.845 176.945 176.094 0.009 0.000 1.051 398 V CA 1.362 63.667 62.300 0.008 0.000 1.036 398 V CB -0.715 31.110 31.823 0.003 0.000 0.654 398 V HN 0.413 nan 8.190 nan 0.000 0.451 399 E N 1.065 121.270 120.200 0.009 0.000 2.037 399 E HA 0.279 4.629 4.350 -0.000 0.000 0.253 399 E C 0.015 176.623 176.600 0.012 0.000 1.265 399 E CA 0.346 56.752 56.400 0.009 0.000 0.972 399 E CB 0.026 29.731 29.700 0.009 0.000 1.054 399 E HN 0.388 nan 8.360 nan 0.000 0.432 400 K N 0.000 120.407 120.400 0.012 0.000 2.780 400 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 400 K CA 0.000 56.295 56.287 0.014 0.000 0.838 400 K CB 0.000 32.511 32.500 0.018 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543