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 1zxi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV SASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARAK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 3.395 123.972 120.570 0.012 0.000 2.312 2 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 2 I C -2.288 173.847 176.117 0.031 0.000 1.008 2 I CA -2.065 59.246 61.300 0.019 0.000 1.226 2 I CB 0.443 38.450 38.000 0.012 0.000 1.371 2 I HN 0.085 nan 8.210 nan 0.000 0.468 3 P HA 0.222 nan 4.420 nan 0.000 0.274 3 P C 0.332 177.691 177.300 0.098 0.000 1.237 3 P CA -0.241 62.908 63.100 0.082 0.000 0.793 3 P CB 0.745 32.526 31.700 0.134 0.000 0.977 4 G N 0.730 109.591 108.800 0.101 0.000 2.569 4 G HA2 0.370 4.330 3.960 -0.000 0.000 0.249 4 G HA3 0.370 4.330 3.960 -0.000 0.000 0.249 4 G C -0.030 174.969 174.900 0.164 0.000 1.216 4 G CA -0.299 44.857 45.100 0.092 0.000 0.845 4 G HN 0.588 nan 8.290 nan 0.000 0.568 5 S N -0.521 115.222 115.700 0.072 0.000 2.579 5 S HA 0.629 5.099 4.470 -0.000 0.000 0.275 5 S C -0.341 174.315 174.600 0.093 0.000 1.345 5 S CA -0.139 58.054 58.200 -0.011 0.000 1.031 5 S CB 0.481 63.627 63.200 -0.091 0.000 0.892 5 S HN 1.179 nan 8.310 nan 0.000 0.529 6 F N -1.854 118.068 119.950 -0.047 0.000 2.686 6 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 6 F C -1.348 174.419 175.800 -0.054 0.000 1.128 6 F CA -1.421 56.537 58.000 -0.069 0.000 0.946 6 F CB 0.489 39.478 39.000 -0.018 0.000 1.336 6 F HN 0.333 nan 8.300 nan 0.000 0.457 7 D N 0.715 121.160 120.400 0.076 0.000 2.210 7 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 7 D C -1.621 174.856 176.300 0.295 0.000 1.062 7 D CA 0.127 54.158 54.000 0.052 0.000 0.891 7 D CB 1.445 42.288 40.800 0.071 0.000 1.186 7 D HN 0.634 nan 8.370 nan 0.000 0.432 8 Y N 2.310 122.580 120.300 -0.050 0.000 2.352 8 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 8 Y C -0.692 175.062 175.900 -0.244 0.000 0.992 8 Y CA -0.442 57.686 58.100 0.047 0.000 1.100 8 Y CB 0.824 39.346 38.460 0.103 0.000 1.192 8 Y HN 0.355 nan 8.280 nan 0.000 0.458 9 H N 5.904 124.801 119.070 -0.289 0.000 2.572 9 H HA 0.508 5.064 4.556 -0.000 0.000 0.359 9 H C -0.712 174.336 175.328 -0.467 0.000 1.134 9 H CA -1.057 54.826 56.048 -0.276 0.000 1.187 9 H CB 2.065 31.767 29.762 -0.100 0.000 1.597 9 H HN 0.616 nan 8.280 nan 0.000 0.524 10 R N 2.615 122.999 120.500 -0.194 0.000 2.564 10 R HA 0.226 4.566 4.340 -0.000 0.000 0.282 10 R C -2.537 173.732 176.300 -0.052 0.000 1.573 10 R CA -1.612 54.392 56.100 -0.161 0.000 1.588 10 R CB 1.157 31.377 30.300 -0.133 0.000 1.154 10 R HN 0.438 nan 8.270 nan 0.000 0.606 11 P HA 0.034 nan 4.420 nan 0.000 0.269 11 P C -0.323 176.967 177.300 -0.016 0.000 1.209 11 P CA -0.104 62.984 63.100 -0.021 0.000 0.776 11 P CB 1.227 32.910 31.700 -0.028 0.000 0.876 12 K N 0.200 120.594 120.400 -0.010 0.000 2.393 12 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 12 K C 0.876 177.472 176.600 -0.008 0.000 1.026 12 K CA 0.291 56.574 56.287 -0.006 0.000 1.064 12 K CB 0.252 32.751 32.500 -0.003 0.000 0.833 12 K HN 0.632 nan 8.250 nan 0.000 0.521 13 S N -1.416 114.277 115.700 -0.011 0.000 2.607 13 S HA 0.348 4.818 4.470 -0.000 0.000 0.273 13 S C 0.742 175.333 174.600 -0.015 0.000 1.148 13 S CA -0.893 57.300 58.200 -0.012 0.000 0.833 13 S CB 0.798 63.991 63.200 -0.011 0.000 1.130 13 S HN -0.026 nan 8.310 nan 0.000 0.470 14 I N 1.134 121.695 120.570 -0.015 0.000 2.226 14 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 14 I C 2.907 179.012 176.117 -0.019 0.000 1.100 14 I CA 1.738 63.028 61.300 -0.017 0.000 1.374 14 I CB -0.779 37.212 38.000 -0.016 0.000 1.057 14 I HN 0.873 nan 8.210 nan 0.000 0.413 15 A N 0.628 123.437 122.820 -0.018 0.000 1.883 15 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 15 A C 1.924 179.493 177.584 -0.025 0.000 1.186 15 A CA 2.323 54.349 52.037 -0.019 0.000 0.624 15 A CB -0.684 18.306 19.000 -0.016 0.000 0.822 15 A HN 0.339 nan 8.150 nan 0.000 0.444 16 D N -0.158 120.227 120.400 -0.024 0.000 2.144 16 D HA -0.008 4.632 4.640 -0.000 0.000 0.199 16 D C 2.220 178.494 176.300 -0.043 0.000 0.984 16 D CA 1.495 55.477 54.000 -0.030 0.000 0.834 16 D CB -0.358 40.428 40.800 -0.023 0.000 0.955 16 D HN 0.427 nan 8.370 nan 0.000 0.465 17 A N 0.295 123.092 122.820 -0.038 0.000 1.877 17 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 17 A C 2.463 180.016 177.584 -0.051 0.000 1.186 17 A CA 1.236 53.246 52.037 -0.046 0.000 0.620 17 A CB -0.796 18.184 19.000 -0.033 0.000 0.822 17 A HN 0.144 nan 8.150 nan 0.000 0.443 18 V N -0.062 119.829 119.914 -0.039 0.000 2.343 18 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 18 V C 3.065 179.131 176.094 -0.046 0.000 1.051 18 V CA 1.963 64.242 62.300 -0.036 0.000 1.036 18 V CB -1.261 30.547 31.823 -0.026 0.000 0.654 18 V HN 0.625 nan 8.190 nan 0.000 0.451 19 A N -0.422 122.369 122.820 -0.049 0.000 1.908 19 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 19 A C 2.160 179.695 177.584 -0.082 0.000 1.181 19 A CA 2.010 54.014 52.037 -0.055 0.000 0.627 19 A CB -0.587 18.384 19.000 -0.048 0.000 0.818 19 A HN 0.412 nan 8.150 nan 0.000 0.445 20 L N -0.310 120.849 121.223 -0.107 0.000 2.027 20 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 20 L C 2.428 179.195 176.870 -0.172 0.000 1.074 20 L CA 1.533 56.267 54.840 -0.177 0.000 0.745 20 L CB -0.711 41.219 42.059 -0.216 0.000 0.898 20 L HN 0.418 nan 8.230 nan 0.000 0.433 21 L N -1.609 119.544 121.223 -0.116 0.000 2.046 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 21 L C 2.285 179.112 176.870 -0.071 0.000 1.077 21 L CA 1.622 56.411 54.840 -0.086 0.000 0.747 21 L CB -1.003 41.026 42.059 -0.050 0.000 0.896 21 L HN 0.253 nan 8.230 nan 0.000 0.432 22 T N -0.571 113.945 114.554 -0.063 0.000 2.708 22 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 22 T C 1.915 176.581 174.700 -0.058 0.000 1.037 22 T CA 1.502 63.573 62.100 -0.048 0.000 1.146 22 T CB -0.105 68.740 68.868 -0.039 0.000 0.865 22 T HN 0.274 nan 8.240 nan 0.000 0.435 23 K N 0.896 121.248 120.400 -0.081 0.000 2.025 23 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 23 K C 2.096 178.634 176.600 -0.105 0.000 1.049 23 K CA 1.124 57.358 56.287 -0.088 0.000 0.933 23 K CB -0.253 32.183 32.500 -0.107 0.000 0.714 23 K HN 0.304 nan 8.250 nan 0.000 0.438 24 L N 0.546 121.675 121.223 -0.155 0.000 2.395 24 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 24 L C 1.307 178.139 176.870 -0.063 0.000 1.130 24 L CA 0.328 55.062 54.840 -0.176 0.000 0.826 24 L CB -0.654 41.191 42.059 -0.357 0.000 0.941 24 L HN 0.564 nan 8.230 nan 0.000 0.451 25 G N 0.449 109.222 108.800 -0.045 0.000 2.601 25 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 25 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 25 G C 0.632 175.539 174.900 0.012 0.000 1.289 25 G CA 0.123 45.218 45.100 -0.009 0.000 0.920 25 G HN 0.193 nan 8.290 nan 0.000 0.571 26 E N 0.238 120.453 120.200 0.024 0.000 2.267 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 26 E C 2.006 178.637 176.600 0.052 0.000 0.998 26 E CA 1.469 57.889 56.400 0.033 0.000 0.830 26 E CB -0.290 29.427 29.700 0.029 0.000 0.751 26 E HN 0.520 nan 8.360 nan 0.000 0.491 27 D N 0.015 120.462 120.400 0.078 0.000 2.350 27 D HA -0.018 4.622 4.640 -0.000 0.000 0.216 27 D C 0.101 176.507 176.300 0.178 0.000 0.968 27 D CA 0.541 54.620 54.000 0.133 0.000 0.894 27 D CB 0.168 41.089 40.800 0.201 0.000 0.909 27 D HN 0.072 nan 8.370 nan 0.000 0.520 28 A N 0.192 123.085 122.820 0.122 0.000 2.342 28 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 28 A C -0.286 177.330 177.584 0.053 0.000 1.125 28 A CA -0.728 51.379 52.037 0.116 0.000 0.785 28 A CB 1.426 20.447 19.000 0.036 0.000 1.221 28 A HN -0.165 nan 8.150 nan 0.000 0.463 29 R N 1.593 122.121 120.500 0.047 0.000 2.670 29 R HA 0.571 4.911 4.340 -0.000 0.000 0.289 29 R C -3.111 173.200 176.300 0.018 0.000 0.965 29 R CA -2.466 53.647 56.100 0.020 0.000 0.899 29 R CB 1.293 31.593 30.300 -0.000 0.000 1.173 29 R HN 0.416 nan 8.270 nan 0.000 0.456 30 P HA 0.159 nan 4.420 nan 0.000 0.275 30 P C -0.728 176.585 177.300 0.021 0.000 1.227 30 P CA -0.480 62.628 63.100 0.014 0.000 0.781 30 P CB 0.611 32.318 31.700 0.012 0.000 0.906 31 L N 2.644 123.885 121.223 0.031 0.000 2.319 31 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 31 L C 0.084 176.988 176.870 0.058 0.000 1.005 31 L CA -0.337 54.531 54.840 0.047 0.000 0.828 31 L CB 0.737 42.841 42.059 0.075 0.000 1.227 31 L HN 0.449 nan 8.230 nan 0.000 0.415 32 A N 3.738 126.594 122.820 0.060 0.000 3.469 32 A HA 0.569 4.889 4.320 -0.000 0.000 0.198 32 A C 1.418 179.054 177.584 0.088 0.000 2.008 32 A CA 0.479 52.552 52.037 0.060 0.000 1.746 32 A CB -1.136 17.891 19.000 0.046 0.000 1.237 32 A HN 0.779 nan 8.150 nan 0.000 0.358 33 G N -1.570 107.289 108.800 0.098 0.000 2.534 33 G HA2 0.324 4.284 3.960 -0.000 0.000 0.217 33 G HA3 0.324 4.284 3.960 -0.000 0.000 0.217 33 G C 1.298 176.356 174.900 0.263 0.000 1.128 33 G CA 1.058 46.241 45.100 0.140 0.000 0.784 33 G HN 2.081 nan 8.290 nan 0.000 0.542 34 G N -0.585 108.328 108.800 0.187 0.000 2.189 34 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 34 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 34 G C 0.751 175.706 174.900 0.092 0.000 0.975 34 G CA 0.905 46.084 45.100 0.131 0.000 0.644 34 G HN 0.609 nan 8.290 nan 0.000 0.537 35 H N -0.123 118.981 119.070 0.056 0.000 2.543 35 H HA 0.479 5.035 4.556 -0.000 0.000 0.269 35 H C 2.240 177.619 175.328 0.085 0.000 1.005 35 H CA 1.239 57.326 56.048 0.065 0.000 1.146 35 H CB 0.534 30.335 29.762 0.065 0.000 1.353 35 H HN 0.385 nan 8.280 nan 0.000 0.595 36 S N -1.037 114.743 115.700 0.134 0.000 2.830 36 S HA 0.046 4.516 4.470 -0.000 0.000 0.249 36 S C 1.664 176.300 174.600 0.061 0.000 1.084 36 S CA -0.174 58.099 58.200 0.122 0.000 0.852 36 S CB 0.230 63.523 63.200 0.154 0.000 0.802 36 S HN 0.206 nan 8.310 nan 0.000 0.481 37 L N 2.629 123.877 121.223 0.042 0.000 2.044 37 L HA 0.215 4.555 4.340 -0.000 0.000 0.205 37 L C 1.770 178.619 176.870 -0.037 0.000 1.075 37 L CA 1.696 56.535 54.840 -0.001 0.000 0.747 37 L CB -0.589 41.467 42.059 -0.006 0.000 0.903 37 L HN 0.286 nan 8.230 nan 0.000 0.435 38 I N -0.190 120.350 120.570 -0.050 0.000 2.226 38 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 38 I C -0.354 175.731 176.117 -0.054 0.000 1.100 38 I CA 1.055 62.313 61.300 -0.070 0.000 1.374 38 I CB -1.475 36.469 38.000 -0.093 0.000 1.057 38 I HN 0.245 nan 8.210 nan 0.000 0.413 39 P HA -0.188 nan 4.420 nan 0.000 0.215 39 P C 1.831 179.124 177.300 -0.013 0.000 1.153 39 P CA 1.580 64.667 63.100 -0.022 0.000 0.853 39 P CB -0.188 31.516 31.700 0.007 0.000 0.788 40 I N -5.554 115.006 120.570 -0.016 0.000 2.830 40 I HA -0.061 4.109 4.170 -0.000 0.000 0.263 40 I C 1.964 178.061 176.117 -0.033 0.000 1.230 40 I CA 1.396 62.678 61.300 -0.029 0.000 1.480 40 I CB -0.794 37.176 38.000 -0.049 0.000 1.095 40 I HN -0.129 nan 8.210 nan 0.000 0.455 41 M N 1.173 120.751 119.600 -0.036 0.000 2.254 41 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 41 M C 2.156 178.451 176.300 -0.008 0.000 1.066 41 M CA 1.631 56.911 55.300 -0.033 0.000 1.123 41 M CB -0.194 32.369 32.600 -0.061 0.000 1.388 41 M HN 0.131 nan 8.290 nan 0.000 0.425 42 K N -0.125 120.270 120.400 -0.008 0.000 2.211 42 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 42 K C 1.741 178.342 176.600 0.002 0.000 1.050 42 K CA 1.731 58.020 56.287 0.002 0.000 0.945 42 K CB -0.226 32.272 32.500 -0.003 0.000 0.732 42 K HN 0.435 nan 8.250 nan 0.000 0.451 43 T N -2.202 112.350 114.554 -0.004 0.000 3.086 43 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 43 T C 0.401 175.097 174.700 -0.007 0.000 1.074 43 T CA -0.429 61.669 62.100 -0.004 0.000 0.988 43 T CB 0.003 68.868 68.868 -0.005 0.000 0.988 43 T HN 0.143 nan 8.240 nan 0.000 0.530 44 R N -0.591 119.905 120.500 -0.007 0.000 3.875 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.321 44 R C 0.203 176.493 176.300 -0.018 0.000 1.196 44 R CA 0.578 56.674 56.100 -0.007 0.000 0.868 44 R CB -2.340 27.961 30.300 0.001 0.000 1.333 44 R HN 0.343 nan 8.270 nan 0.000 0.522 45 L N -0.135 121.070 121.223 -0.030 0.000 2.313 45 L HA 0.116 4.456 4.340 -0.000 0.000 0.214 45 L C 1.216 178.054 176.870 -0.053 0.000 1.119 45 L CA 1.923 56.735 54.840 -0.047 0.000 0.809 45 L CB 0.135 42.155 42.059 -0.066 0.000 0.933 45 L HN 0.345 nan 8.230 nan 0.000 0.449 46 A N -1.201 121.592 122.820 -0.046 0.000 2.330 46 A HA 0.652 4.972 4.320 -0.000 0.000 0.313 46 A C -0.013 177.555 177.584 -0.027 0.000 1.124 46 A CA -0.160 51.851 52.037 -0.043 0.000 0.774 46 A CB 0.475 19.442 19.000 -0.055 0.000 1.198 46 A HN 0.175 nan 8.150 nan 0.000 0.465 47 T N 0.963 115.509 114.554 -0.014 0.000 3.585 47 T HA 0.480 4.830 4.350 -0.000 0.000 0.252 47 T C -2.403 172.306 174.700 0.015 0.000 1.382 47 T CA -1.138 60.966 62.100 0.006 0.000 1.584 47 T CB 0.063 68.940 68.868 0.014 0.000 0.892 47 T HN 0.501 nan 8.240 nan 0.000 0.671 48 P HA 0.332 nan 4.420 nan 0.000 0.271 48 P C 0.282 177.615 177.300 0.054 0.000 1.218 48 P CA -0.199 62.913 63.100 0.020 0.000 0.780 48 P CB 1.340 33.029 31.700 -0.019 0.000 0.901 49 E N 0.171 120.405 120.200 0.056 0.000 2.442 49 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 49 E C 0.230 176.692 176.600 -0.230 0.000 1.030 49 E CA 0.833 57.201 56.400 -0.053 0.000 0.869 49 E CB 0.088 29.732 29.700 -0.094 0.000 0.857 49 E HN 0.564 nan 8.360 nan 0.000 0.505 50 H N -0.509 118.684 119.070 0.204 0.000 2.865 50 H HA 0.403 4.959 4.556 -0.000 0.000 0.362 50 H C -0.475 174.961 175.328 0.180 0.000 1.114 50 H CA -0.524 55.691 56.048 0.278 0.000 1.208 50 H CB 1.783 31.680 29.762 0.225 0.000 1.727 50 H HN -0.117 nan 8.280 nan 0.000 0.534 51 L N 2.751 124.195 121.223 0.369 0.000 2.333 51 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 51 L C -0.235 176.773 176.870 0.230 0.000 1.004 51 L CA -1.072 53.869 54.840 0.168 0.000 0.820 51 L CB 2.213 44.276 42.059 0.008 0.000 1.247 51 L HN 0.271 nan 8.230 nan 0.000 0.416 52 V N 2.196 122.175 119.914 0.109 0.000 2.277 52 V HA 0.135 4.255 4.120 -0.000 0.000 0.269 52 V C -0.026 176.066 176.094 -0.003 0.000 1.036 52 V CA -0.548 61.778 62.300 0.043 0.000 0.821 52 V CB 1.071 32.887 31.823 -0.012 0.000 1.052 52 V HN 0.604 nan 8.190 nan 0.000 0.462 53 D N 3.880 124.234 120.400 -0.077 0.000 2.383 53 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 53 D C 0.838 177.123 176.300 -0.025 0.000 1.166 53 D CA 0.060 54.042 54.000 -0.030 0.000 0.879 53 D CB 1.519 42.284 40.800 -0.059 0.000 1.164 53 D HN 0.434 nan 8.370 nan 0.000 0.462 54 L N 4.421 125.651 121.223 0.011 0.000 2.591 54 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 54 L C 2.373 179.252 176.870 0.016 0.000 1.133 54 L CA -0.158 54.686 54.840 0.006 0.000 0.880 54 L CB -0.205 41.859 42.059 0.008 0.000 1.033 54 L HN 0.398 nan 8.230 nan 0.000 0.450 55 R N -0.359 120.160 120.500 0.033 0.000 2.127 55 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 55 R C 0.660 176.978 176.300 0.029 0.000 1.134 55 R CA 1.666 57.791 56.100 0.042 0.000 0.975 55 R CB -0.481 29.862 30.300 0.071 0.000 0.865 55 R HN 0.239 nan 8.270 nan 0.000 0.447 56 D N 0.927 121.338 120.400 0.019 0.000 2.340 56 D HA 0.124 4.764 4.640 -0.000 0.000 0.220 56 D C 0.302 176.606 176.300 0.007 0.000 1.039 56 D CA 0.441 54.450 54.000 0.014 0.000 0.866 56 D CB 0.155 40.962 40.800 0.011 0.000 0.913 56 D HN 0.328 nan 8.370 nan 0.000 0.523 57 I N 1.077 121.649 120.570 0.004 0.000 2.241 57 I HA 0.132 4.302 4.170 -0.000 0.000 0.294 57 I C 1.826 177.943 176.117 0.001 0.000 1.145 57 I CA -0.455 60.845 61.300 -0.000 0.000 1.261 57 I CB 1.062 39.059 38.000 -0.005 0.000 1.475 57 I HN -0.129 nan 8.210 nan 0.000 0.533 58 G N 3.317 112.118 108.800 0.002 0.000 2.475 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 58 G C 1.232 176.131 174.900 -0.003 0.000 1.125 58 G CA 0.544 45.645 45.100 0.001 0.000 0.755 58 G HN 0.516 nan 8.290 nan 0.000 0.565 59 D N -0.053 120.344 120.400 -0.006 0.000 2.351 59 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 59 D C 2.313 178.607 176.300 -0.011 0.000 0.968 59 D CA 0.277 54.272 54.000 -0.010 0.000 0.899 59 D CB -0.095 40.698 40.800 -0.011 0.000 0.907 59 D HN 0.336 nan 8.370 nan 0.000 0.514 60 L N -0.536 120.681 121.223 -0.009 0.000 2.591 60 L HA 0.122 4.462 4.340 -0.000 0.000 0.228 60 L C 0.080 176.944 176.870 -0.009 0.000 1.133 60 L CA -0.052 54.781 54.840 -0.011 0.000 0.880 60 L CB 0.653 42.706 42.059 -0.010 0.000 1.033 60 L HN -0.204 nan 8.230 nan 0.000 0.450 61 V N 0.053 119.965 119.914 -0.004 0.000 2.417 61 V HA 0.862 4.982 4.120 -0.000 0.000 0.291 61 V C 0.264 176.355 176.094 -0.004 0.000 1.024 61 V CA -0.490 61.810 62.300 0.000 0.000 0.861 61 V CB 1.223 33.052 31.823 0.010 0.000 0.985 61 V HN 0.261 nan 8.190 nan 0.000 0.436 62 G N 4.326 113.123 108.800 -0.005 0.000 2.358 62 G HA2 0.427 4.387 3.960 -0.000 0.000 0.301 62 G HA3 0.427 4.387 3.960 -0.000 0.000 0.301 62 G C -1.832 173.062 174.900 -0.010 0.000 1.539 62 G CA -0.751 44.342 45.100 -0.012 0.000 0.893 62 G HN 0.561 nan 8.290 nan 0.000 0.636 63 I N 0.789 121.347 120.570 -0.020 0.000 2.468 63 I HA 0.581 4.751 4.170 -0.000 0.000 0.285 63 I C 0.057 176.125 176.117 -0.082 0.000 1.039 63 I CA -0.664 60.633 61.300 -0.005 0.000 1.074 63 I CB 2.145 40.173 38.000 0.047 0.000 1.228 63 I HN 0.525 nan 8.210 nan 0.000 0.436 64 R N 4.815 125.277 120.500 -0.063 0.000 2.686 64 R HA 0.445 4.785 4.340 -0.000 0.000 0.283 64 R C -1.056 175.196 176.300 -0.080 0.000 0.978 64 R CA -0.654 55.374 56.100 -0.119 0.000 0.897 64 R CB 2.263 32.522 30.300 -0.067 0.000 1.192 64 R HN 0.615 nan 8.270 nan 0.000 0.457 65 E N 2.582 122.692 120.200 -0.150 0.000 2.146 65 E HA 0.127 4.476 4.350 -0.000 0.000 0.282 65 E C -1.412 175.182 176.600 -0.010 0.000 0.989 65 E CA -0.321 56.072 56.400 -0.011 0.000 0.799 65 E CB 1.226 30.904 29.700 -0.036 0.000 1.088 65 E HN 0.529 nan 8.360 nan 0.000 0.397 66 E N 3.960 124.172 120.200 0.020 0.000 2.274 66 E HA 0.419 4.769 4.350 -0.000 0.000 0.269 66 E C 0.128 176.735 176.600 0.013 0.000 0.891 66 E CA -0.009 56.394 56.400 0.005 0.000 0.784 66 E CB 1.034 30.731 29.700 -0.004 0.000 1.225 66 E HN 0.803 nan 8.360 nan 0.000 0.412 67 G N 3.028 111.833 108.800 0.009 0.000 2.583 67 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.292 67 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.292 67 G C 0.660 175.570 174.900 0.017 0.000 1.203 67 G CA 0.571 45.676 45.100 0.008 0.000 0.987 67 G HN 0.861 nan 8.290 nan 0.000 0.554 68 T N -1.408 113.152 114.554 0.011 0.000 3.223 68 T HA 0.497 4.847 4.350 -0.000 0.000 0.259 68 T C 0.016 174.722 174.700 0.010 0.000 1.015 68 T CA 0.848 62.955 62.100 0.011 0.000 0.908 68 T CB 0.204 69.072 68.868 -0.000 0.000 1.054 68 T HN 0.551 nan 8.240 nan 0.000 0.567 69 D N 0.516 120.928 120.400 0.019 0.000 2.450 69 D HA 0.549 5.189 4.640 -0.000 0.000 0.238 69 D C -0.950 175.385 176.300 0.058 0.000 1.020 69 D CA -0.575 53.438 54.000 0.021 0.000 1.010 69 D CB 2.700 43.504 40.800 0.008 0.000 1.342 69 D HN -0.003 nan 8.370 nan 0.000 0.530 70 V N 1.185 121.138 119.914 0.064 0.000 2.459 70 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 70 V C -0.208 175.925 176.094 0.065 0.000 1.029 70 V CA -0.659 61.713 62.300 0.120 0.000 0.874 70 V CB 1.898 33.819 31.823 0.163 0.000 0.985 70 V HN 0.270 nan 8.190 nan 0.000 0.438 71 V N 6.744 126.688 119.914 0.049 0.000 2.384 71 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 71 V C -0.227 175.878 176.094 0.019 0.000 1.020 71 V CA -0.408 61.906 62.300 0.023 0.000 0.850 71 V CB 1.636 33.462 31.823 0.006 0.000 0.987 71 V HN 0.654 nan 8.190 nan 0.000 0.436 72 I N 3.856 124.434 120.570 0.013 0.000 2.362 72 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 72 I C 1.032 177.140 176.117 -0.014 0.000 0.994 72 I CA -0.473 60.830 61.300 0.005 0.000 1.158 72 I CB 1.724 39.729 38.000 0.008 0.000 1.315 72 I HN 0.711 nan 8.210 nan 0.000 0.451 73 G N 3.581 112.371 108.800 -0.016 0.000 2.432 73 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 73 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 73 G C 1.025 175.905 174.900 -0.034 0.000 1.291 73 G CA 0.110 45.196 45.100 -0.024 0.000 0.863 73 G HN 0.883 nan 8.290 nan 0.000 0.560 74 A N 3.008 125.799 122.820 -0.048 0.000 2.032 74 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 74 A C 2.123 179.684 177.584 -0.038 0.000 1.165 74 A CA 1.283 53.282 52.037 -0.064 0.000 0.645 74 A CB -0.164 18.789 19.000 -0.078 0.000 0.807 74 A HN 0.539 nan 8.150 nan 0.000 0.453 75 M N 0.582 120.170 119.600 -0.019 0.000 2.563 75 M HA 0.053 4.533 4.480 -0.000 0.000 0.231 75 M C 0.003 176.306 176.300 0.006 0.000 1.136 75 M CA 0.430 55.729 55.300 -0.002 0.000 1.026 75 M CB -1.064 31.540 32.600 0.006 0.000 1.597 75 M HN 0.172 nan 8.290 nan 0.000 0.495 76 T N 2.383 116.936 114.554 -0.002 0.000 2.853 76 T HA 0.146 4.496 4.350 -0.000 0.000 0.298 76 T C 0.949 175.655 174.700 0.010 0.000 0.978 76 T CA -0.003 62.101 62.100 0.007 0.000 1.152 76 T CB 0.539 69.408 68.868 0.000 0.000 0.914 76 T HN 0.464 nan 8.240 nan 0.000 0.539 77 T N 2.178 116.749 114.554 0.028 0.000 2.868 77 T HA 0.157 4.507 4.350 -0.000 0.000 0.292 77 T C 1.433 176.140 174.700 0.012 0.000 1.028 77 T CA -0.942 61.176 62.100 0.030 0.000 1.059 77 T CB 0.876 69.785 68.868 0.068 0.000 0.991 77 T HN 0.402 nan 8.240 nan 0.000 0.531 78 Q N 0.493 120.289 119.800 -0.008 0.000 2.096 78 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 78 Q C 2.027 177.991 176.000 -0.059 0.000 0.982 78 Q CA 2.254 58.032 55.803 -0.042 0.000 0.850 78 Q CB -0.834 27.870 28.738 -0.056 0.000 0.901 78 Q HN 1.019 nan 8.270 nan 0.000 0.422 79 H N 0.618 119.602 119.070 -0.143 0.000 2.352 79 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 79 H C 1.857 177.119 175.328 -0.111 0.000 1.097 79 H CA 2.030 57.954 56.048 -0.206 0.000 1.311 79 H CB 0.027 29.575 29.762 -0.356 0.000 1.377 79 H HN 0.260 nan 8.280 nan 0.000 0.504 80 A N 0.579 123.414 122.820 0.024 0.000 1.930 80 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 80 A C 2.494 180.045 177.584 -0.055 0.000 1.175 80 A CA 1.330 53.371 52.037 0.006 0.000 0.627 80 A CB -0.747 18.288 19.000 0.059 0.000 0.815 80 A HN 0.480 nan 8.150 nan 0.000 0.443 81 L N -0.603 120.585 121.223 -0.057 0.000 2.012 81 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 81 L C 2.481 179.294 176.870 -0.095 0.000 1.073 81 L CA 1.470 56.274 54.840 -0.060 0.000 0.748 81 L CB -0.609 41.414 42.059 -0.060 0.000 0.891 81 L HN 0.361 nan 8.230 nan 0.000 0.431 82 I N -0.051 120.430 120.570 -0.149 0.000 2.286 82 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 82 I C 2.475 178.486 176.117 -0.177 0.000 1.115 82 I CA 1.415 62.612 61.300 -0.171 0.000 1.392 82 I CB -0.684 37.181 38.000 -0.226 0.000 1.065 82 I HN 0.279 nan 8.210 nan 0.000 0.418 83 G N -0.574 108.090 108.800 -0.226 0.000 2.572 83 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 83 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 83 G C 0.916 175.773 174.900 -0.072 0.000 1.133 83 G CA 0.086 45.082 45.100 -0.173 0.000 0.791 83 G HN 0.311 nan 8.290 nan 0.000 0.538 84 S N 0.881 116.554 115.700 -0.046 0.000 2.429 84 S HA 0.132 4.602 4.470 -0.000 0.000 0.292 84 S C 1.023 175.635 174.600 0.020 0.000 1.183 84 S CA -0.518 57.691 58.200 0.016 0.000 1.088 84 S CB 0.305 63.538 63.200 0.054 0.000 1.018 84 S HN 0.229 nan 8.310 nan 0.000 0.511 85 D N 4.146 124.569 120.400 0.038 0.000 2.178 85 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 85 D C 1.334 177.662 176.300 0.046 0.000 0.974 85 D CA 0.930 54.945 54.000 0.025 0.000 0.841 85 D CB -0.185 40.634 40.800 0.032 0.000 0.953 85 D HN 0.735 nan 8.370 nan 0.000 0.478 86 F N 1.319 121.249 119.950 -0.032 0.000 2.095 86 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 86 F C 2.023 177.801 175.800 -0.036 0.000 1.104 86 F CA 0.909 58.892 58.000 -0.029 0.000 1.232 86 F CB -0.282 38.703 39.000 -0.024 0.000 0.987 86 F HN -0.128 nan 8.300 nan 0.000 0.475 87 L N 0.577 121.755 121.223 -0.074 0.000 2.141 87 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 87 L C 2.503 179.242 176.870 -0.219 0.000 1.094 87 L CA 1.758 56.486 54.840 -0.188 0.000 0.763 87 L CB -1.370 40.676 42.059 -0.022 0.000 0.908 87 L HN 0.245 nan 8.230 nan 0.000 0.437 88 A N -1.292 121.434 122.820 -0.156 0.000 2.067 88 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 88 A C 2.374 179.842 177.584 -0.193 0.000 1.158 88 A CA 1.368 53.310 52.037 -0.159 0.000 0.661 88 A CB -0.630 18.309 19.000 -0.100 0.000 0.801 88 A HN 0.440 nan 8.150 nan 0.000 0.452 89 A N -0.425 122.265 122.820 -0.216 0.000 1.878 89 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 89 A C 2.082 179.521 177.584 -0.241 0.000 1.192 89 A CA 1.299 53.214 52.037 -0.204 0.000 0.619 89 A CB -0.155 18.739 19.000 -0.177 0.000 0.837 89 A HN 0.285 nan 8.150 nan 0.000 0.446 90 K N -0.984 119.192 120.400 -0.373 0.000 2.166 90 K HA 0.279 4.599 4.320 -0.000 0.000 0.201 90 K C 0.016 176.522 176.600 -0.157 0.000 1.052 90 K CA 0.625 56.729 56.287 -0.304 0.000 0.969 90 K CB 0.064 32.231 32.500 -0.554 0.000 0.761 90 K HN 0.405 nan 8.250 nan 0.000 0.459 91 L N 2.384 123.480 121.223 -0.212 0.000 2.551 91 L HA 0.180 4.520 4.340 -0.000 0.000 0.248 91 L C -1.899 174.832 176.870 -0.231 0.000 1.509 91 L CA -0.955 53.794 54.840 -0.152 0.000 0.842 91 L CB 1.878 43.856 42.059 -0.134 0.000 1.087 91 L HN -0.118 nan 8.230 nan 0.000 0.512 92 P HA -0.195 nan 4.420 nan 0.000 0.221 92 P C 1.517 178.530 177.300 -0.479 0.000 1.145 92 P CA 1.196 63.969 63.100 -0.545 0.000 0.795 92 P CB 0.675 31.836 31.700 -0.898 0.000 0.775 93 I N -0.812 119.518 120.570 -0.400 0.000 2.614 93 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 93 I C 2.169 178.266 176.117 -0.033 0.000 1.189 93 I CA 0.773 62.050 61.300 -0.037 0.000 1.462 93 I CB -0.143 37.938 38.000 0.134 0.000 1.092 93 I HN -0.197 nan 8.210 nan 0.000 0.442 94 I N 0.432 120.948 120.570 -0.090 0.000 2.202 94 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 94 I C 2.682 178.741 176.117 -0.095 0.000 1.091 94 I CA 1.133 62.380 61.300 -0.088 0.000 1.368 94 I CB -0.483 37.469 38.000 -0.080 0.000 1.058 94 I HN 0.210 nan 8.210 nan 0.000 0.410 95 R N 1.263 121.706 120.500 -0.095 0.000 2.081 95 R HA -0.249 4.091 4.340 -0.000 0.000 0.235 95 R C 2.222 178.487 176.300 -0.058 0.000 1.131 95 R CA 2.019 58.069 56.100 -0.084 0.000 0.960 95 R CB -0.226 30.023 30.300 -0.084 0.000 0.856 95 R HN 0.371 nan 8.270 nan 0.000 0.436 96 E N -0.632 119.559 120.200 -0.016 0.000 2.077 96 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 96 E C 1.427 178.026 176.600 -0.002 0.000 0.989 96 E CA 1.982 58.408 56.400 0.044 0.000 0.800 96 E CB 0.037 29.834 29.700 0.162 0.000 0.746 96 E HN 0.362 nan 8.360 nan 0.000 0.452 97 T N -0.163 114.334 114.554 -0.096 0.000 2.737 97 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 97 T C 2.072 176.615 174.700 -0.262 0.000 1.038 97 T CA 1.219 63.109 62.100 -0.349 0.000 1.144 97 T CB -0.223 68.310 68.868 -0.558 0.000 0.866 97 T HN 0.075 nan 8.240 nan 0.000 0.434 98 S N 1.493 117.089 115.700 -0.174 0.000 2.382 98 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 98 S C 1.886 176.424 174.600 -0.105 0.000 1.027 98 S CA 0.759 58.879 58.200 -0.134 0.000 0.991 98 S CB -0.463 62.669 63.200 -0.114 0.000 0.823 98 S HN 0.361 nan 8.310 nan 0.000 0.469 99 L N 0.709 121.881 121.223 -0.084 0.000 2.549 99 L HA 0.060 4.400 4.340 -0.000 0.000 0.229 99 L C 1.246 178.093 176.870 -0.039 0.000 1.158 99 L CA 0.641 55.446 54.840 -0.059 0.000 0.842 99 L CB -0.249 41.787 42.059 -0.039 0.000 0.952 99 L HN 0.291 nan 8.230 nan 0.000 0.452 100 L N -0.826 120.370 121.223 -0.045 0.000 2.693 100 L HA 0.242 4.582 4.340 -0.000 0.000 0.235 100 L C 0.374 177.222 176.870 -0.037 0.000 1.127 100 L CA -0.139 54.695 54.840 -0.011 0.000 0.914 100 L CB 0.539 42.633 42.059 0.059 0.000 1.193 100 L HN 0.078 nan 8.230 nan 0.000 0.502 101 I N 0.428 120.956 120.570 -0.070 0.000 2.315 101 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 101 I C 1.161 177.233 176.117 -0.075 0.000 1.006 101 I CA -0.203 61.051 61.300 -0.077 0.000 1.265 101 I CB 1.233 39.185 38.000 -0.079 0.000 1.387 101 I HN 0.219 nan 8.210 nan 0.000 0.475 102 A N 5.895 128.654 122.820 -0.101 0.000 5.391 102 A HA -0.316 4.004 4.320 -0.000 0.000 0.315 102 A C -0.074 177.480 177.584 -0.051 0.000 1.874 102 A CA 1.799 53.785 52.037 -0.085 0.000 0.714 102 A CB -1.275 17.694 19.000 -0.051 0.000 1.335 102 A HN 0.958 nan 8.150 nan 0.000 0.382 103 D N -2.863 117.520 120.400 -0.029 0.000 2.664 103 D HA 0.613 5.253 4.640 -0.000 0.000 0.292 103 D C -2.282 174.011 176.300 -0.012 0.000 1.214 103 D CA -0.602 53.391 54.000 -0.013 0.000 0.932 103 D CB 0.130 40.935 40.800 0.008 0.000 1.420 103 D HN 0.139 nan 8.370 nan 0.000 0.471 104 P HA -0.180 nan 4.420 nan 0.000 0.215 104 P C 1.154 178.497 177.300 0.071 0.000 1.157 104 P CA 1.905 65.007 63.100 0.004 0.000 0.874 104 P CB 0.143 31.876 31.700 0.055 0.000 0.790 105 Q N -1.133 118.739 119.800 0.120 0.000 2.050 105 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 105 Q C 2.030 178.049 176.000 0.031 0.000 0.980 105 Q CA 1.397 57.289 55.803 0.150 0.000 0.840 105 Q CB -0.967 27.843 28.738 0.119 0.000 0.898 105 Q HN 0.177 nan 8.270 nan 0.000 0.424 106 I N 0.305 120.863 120.570 -0.019 0.000 2.286 106 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 106 I C 1.981 177.994 176.117 -0.174 0.000 1.115 106 I CA 1.416 62.617 61.300 -0.164 0.000 1.392 106 I CB -0.394 37.608 38.000 0.003 0.000 1.065 106 I HN 0.102 nan 8.210 nan 0.000 0.418 107 R N -1.254 119.194 120.500 -0.087 0.000 2.148 107 R HA -0.155 4.185 4.340 -0.000 0.000 0.227 107 R C 2.162 178.424 176.300 -0.064 0.000 1.103 107 R CA 1.028 57.075 56.100 -0.088 0.000 0.983 107 R CB -0.370 29.867 30.300 -0.104 0.000 0.874 107 R HN 0.299 nan 8.270 nan 0.000 0.451 108 Y N -0.259 119.997 120.300 -0.074 0.000 2.352 108 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 108 Y C 2.177 178.007 175.900 -0.116 0.000 1.136 108 Y CA 1.130 59.164 58.100 -0.110 0.000 1.227 108 Y CB 0.207 38.568 38.460 -0.166 0.000 0.991 108 Y HN -0.018 nan 8.280 nan 0.000 0.545 109 M N -1.776 117.797 119.600 -0.045 0.000 2.800 109 M HA 0.260 4.740 4.480 -0.000 0.000 0.257 109 M C 1.326 177.577 176.300 -0.081 0.000 1.309 109 M CA 0.449 55.687 55.300 -0.104 0.000 1.202 109 M CB -1.099 31.337 32.600 -0.274 0.000 1.273 109 M HN 0.011 nan 8.290 nan 0.000 0.528 110 G N 2.205 110.919 108.800 -0.143 0.000 2.380 110 G HA2 0.277 4.237 3.960 -0.000 0.000 0.242 110 G HA3 0.277 4.237 3.960 -0.000 0.000 0.242 110 G C 0.128 175.026 174.900 -0.003 0.000 1.298 110 G CA 0.036 45.117 45.100 -0.033 0.000 0.878 110 G HN 0.420 nan 8.290 nan 0.000 0.542 111 T N 0.307 114.871 114.554 0.017 0.000 2.940 111 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 111 T C 1.515 176.210 174.700 -0.008 0.000 1.033 111 T CA -0.855 61.248 62.100 0.006 0.000 1.033 111 T CB 1.705 70.578 68.868 0.009 0.000 1.079 111 T HN 0.351 nan 8.240 nan 0.000 0.496 112 I N 1.060 121.615 120.570 -0.024 0.000 2.394 112 I HA 0.057 4.227 4.170 -0.000 0.000 0.251 112 I C 2.259 178.332 176.117 -0.073 0.000 1.136 112 I CA 1.675 62.950 61.300 -0.042 0.000 1.425 112 I CB -0.640 37.332 38.000 -0.046 0.000 1.079 112 I HN 0.928 nan 8.210 nan 0.000 0.425 113 G N -0.145 108.607 108.800 -0.081 0.000 2.394 113 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 113 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 113 G C 1.591 176.443 174.900 -0.081 0.000 1.165 113 G CA 0.590 45.614 45.100 -0.127 0.000 0.784 113 G HN 0.514 nan 8.290 nan 0.000 0.535 114 G N 0.578 109.366 108.800 -0.020 0.000 2.408 114 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 114 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 114 G C 1.684 176.612 174.900 0.047 0.000 1.150 114 G CA 1.011 46.127 45.100 0.026 0.000 0.776 114 G HN 0.440 nan 8.290 nan 0.000 0.542 115 N N 1.171 119.890 118.700 0.032 0.000 2.142 115 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 115 N C 2.454 178.005 175.510 0.069 0.000 1.023 115 N CA 1.301 54.385 53.050 0.056 0.000 0.852 115 N CB -0.122 38.383 38.487 0.029 0.000 0.998 115 N HN 0.252 nan 8.380 nan 0.000 0.424 116 A N 0.305 123.130 122.820 0.008 0.000 1.970 116 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 116 A C 2.182 179.832 177.584 0.111 0.000 1.170 116 A CA 1.381 53.430 52.037 0.019 0.000 0.645 116 A CB -0.408 18.389 19.000 -0.338 0.000 0.816 116 A HN 0.397 nan 8.150 nan 0.000 0.447 117 A N -0.382 122.460 122.820 0.038 0.000 2.081 117 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 117 A C 1.829 179.545 177.584 0.220 0.000 1.158 117 A CA 0.950 53.076 52.037 0.149 0.000 0.724 117 A CB -0.697 18.335 19.000 0.054 0.000 0.826 117 A HN 0.646 nan 8.150 nan 0.000 0.463 118 N N -0.223 118.590 118.700 0.188 0.000 2.049 118 N HA -0.215 4.525 4.740 -0.000 0.000 0.198 118 N C 1.350 177.007 175.510 0.245 0.000 1.030 118 N CA 2.005 55.180 53.050 0.207 0.000 0.870 118 N CB -0.186 38.411 38.487 0.184 0.000 1.045 118 N HN 0.637 nan 8.380 nan 0.000 0.434 119 G N 0.256 109.190 108.800 0.222 0.000 2.175 119 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 119 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 119 G C -0.255 174.471 174.900 -0.289 0.000 0.982 119 G CA 0.303 45.483 45.100 0.132 0.000 0.641 119 G HN 0.580 nan 8.290 nan 0.000 0.527 120 D N 1.321 121.527 120.400 -0.323 0.000 2.317 120 D HA 0.380 5.020 4.640 -0.000 0.000 0.252 120 D C -0.121 176.008 176.300 -0.286 0.000 1.174 120 D CA -1.753 51.923 54.000 -0.541 0.000 0.866 120 D CB 1.474 42.164 40.800 -0.183 0.000 1.127 120 D HN 0.171 nan 8.370 nan 0.000 0.467 121 P HA -0.046 nan 4.420 nan 0.000 0.228 121 P C 1.163 178.404 177.300 -0.099 0.000 1.151 121 P CA 0.508 63.507 63.100 -0.168 0.000 0.770 121 P CB 0.207 31.828 31.700 -0.132 0.000 0.786 122 G N -0.411 108.309 108.800 -0.133 0.000 2.534 122 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 122 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 122 G C 0.685 175.695 174.900 0.184 0.000 1.128 122 G CA -0.161 44.917 45.100 -0.037 0.000 0.784 122 G HN 0.349 nan 8.290 nan 0.000 0.542 123 N N 0.763 119.521 118.700 0.097 0.000 2.492 123 N HA 0.096 4.836 4.740 -0.000 0.000 0.260 123 N C 0.246 175.818 175.510 0.104 0.000 1.215 123 N CA -0.253 52.888 53.050 0.151 0.000 0.923 123 N CB 0.989 39.532 38.487 0.094 0.000 1.092 123 N HN -0.009 nan 8.380 nan 0.000 0.448 124 D N 1.639 122.095 120.400 0.093 0.000 2.213 124 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 124 D C 1.611 177.906 176.300 -0.010 0.000 0.961 124 D CA 0.977 55.011 54.000 0.057 0.000 0.853 124 D CB 0.178 40.930 40.800 -0.080 0.000 0.967 124 D HN 0.551 nan 8.370 nan 0.000 0.496 125 M N 0.462 120.049 119.600 -0.022 0.000 2.159 125 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 125 M C -0.758 175.571 176.300 0.049 0.000 1.063 125 M CA 1.122 56.416 55.300 -0.009 0.000 1.110 125 M CB -1.908 30.690 32.600 -0.002 0.000 1.374 125 M HN -0.087 nan 8.290 nan 0.000 0.411 126 P HA -0.150 nan 4.420 nan 0.000 0.215 126 P C 1.316 178.603 177.300 -0.023 0.000 1.163 126 P CA 2.267 65.344 63.100 -0.039 0.000 0.894 126 P CB -0.156 31.283 31.700 -0.434 0.000 0.791 127 A N -1.257 121.559 122.820 -0.008 0.000 1.969 127 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 127 A C 2.109 179.773 177.584 0.133 0.000 1.169 127 A CA 1.221 53.299 52.037 0.068 0.000 0.635 127 A CB -1.577 17.481 19.000 0.097 0.000 0.810 127 A HN 0.155 nan 8.150 nan 0.000 0.445 128 L N -0.928 120.386 121.223 0.153 0.000 2.056 128 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 128 L C 2.249 179.170 176.870 0.086 0.000 1.078 128 L CA 1.937 56.866 54.840 0.148 0.000 0.749 128 L CB -0.464 41.640 42.059 0.075 0.000 0.901 128 L HN 0.276 nan 8.230 nan 0.000 0.433 129 M N -0.961 118.688 119.600 0.082 0.000 2.159 129 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 129 M C 2.240 178.524 176.300 -0.027 0.000 1.063 129 M CA 1.524 56.861 55.300 0.063 0.000 1.110 129 M CB -1.203 31.512 32.600 0.192 0.000 1.374 129 M HN 0.442 nan 8.290 nan 0.000 0.411 130 Q N -0.991 118.805 119.800 -0.007 0.000 2.079 130 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 130 Q C 2.473 178.376 176.000 -0.161 0.000 0.974 130 Q CA 1.717 57.456 55.803 -0.107 0.000 0.840 130 Q CB -0.457 28.297 28.738 0.027 0.000 0.898 130 Q HN 0.663 nan 8.270 nan 0.000 0.430 131 C N 0.860 120.185 119.300 0.041 0.000 2.413 131 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 131 C C 2.371 177.367 174.990 0.011 0.000 1.236 131 C CA 0.736 59.826 59.018 0.119 0.000 1.735 131 C CB -0.967 26.870 27.740 0.162 0.000 2.031 131 C HN 0.473 nan 8.230 nan 0.000 0.474 132 L N 1.030 122.238 121.223 -0.026 0.000 2.552 132 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 132 L C 1.893 178.686 176.870 -0.128 0.000 1.146 132 L CA 0.969 55.773 54.840 -0.061 0.000 0.858 132 L CB -0.888 41.145 42.059 -0.042 0.000 0.969 132 L HN 0.672 nan 8.230 nan 0.000 0.451 133 G N 0.658 109.328 108.800 -0.218 0.000 2.246 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 133 G C 0.341 175.114 174.900 -0.212 0.000 1.055 133 G CA 0.145 45.073 45.100 -0.287 0.000 0.851 133 G HN 0.519 nan 8.290 nan 0.000 0.500 134 A N -0.671 122.038 122.820 -0.184 0.000 2.332 134 A HA 0.937 5.257 4.320 -0.000 0.000 0.258 134 A C 0.751 178.197 177.584 -0.230 0.000 1.087 134 A CA 0.748 52.701 52.037 -0.140 0.000 0.802 134 A CB 0.983 19.958 19.000 -0.042 0.000 1.042 134 A HN 2.183 nan 8.150 nan 0.000 0.489 135 A N 0.250 122.982 122.820 -0.147 0.000 2.374 135 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 135 A C -1.474 176.109 177.584 -0.001 0.000 1.094 135 A CA -0.458 51.474 52.037 -0.174 0.000 0.765 135 A CB 0.707 19.645 19.000 -0.103 0.000 1.268 135 A HN 0.657 nan 8.150 nan 0.000 0.438 136 Y N 0.993 121.200 120.300 -0.155 0.000 2.328 136 Y HA 0.367 4.917 4.550 -0.000 0.000 0.337 136 Y C 0.400 176.222 175.900 -0.129 0.000 1.008 136 Y CA -1.219 56.762 58.100 -0.200 0.000 1.129 136 Y CB 1.062 39.275 38.460 -0.412 0.000 1.185 136 Y HN 0.656 nan 8.280 nan 0.000 0.476 137 E N 4.644 124.877 120.200 0.055 0.000 2.167 137 E HA 0.474 4.824 4.350 -0.000 0.000 0.284 137 E C -1.044 175.559 176.600 0.005 0.000 1.016 137 E CA -0.398 56.013 56.400 0.018 0.000 0.817 137 E CB 1.183 30.885 29.700 0.002 0.000 1.080 137 E HN 0.486 nan 8.360 nan 0.000 0.397 138 L N 2.282 123.517 121.223 0.019 0.000 2.346 138 L HA 0.492 4.832 4.340 -0.000 0.000 0.274 138 L C -0.113 176.764 176.870 0.010 0.000 1.007 138 L CA -0.735 54.117 54.840 0.020 0.000 0.818 138 L CB 2.053 44.145 42.059 0.055 0.000 1.284 138 L HN 0.399 nan 8.230 nan 0.000 0.424 139 T N 1.424 115.980 114.554 0.003 0.000 2.809 139 T HA 0.677 5.027 4.350 -0.000 0.000 0.284 139 T C 0.078 174.777 174.700 -0.002 0.000 0.992 139 T CA -0.533 61.566 62.100 -0.002 0.000 0.957 139 T CB 1.816 70.679 68.868 -0.008 0.000 0.942 139 T HN 0.822 nan 8.240 nan 0.000 0.439 140 G N 2.535 111.334 108.800 -0.002 0.000 3.105 140 G HA2 0.646 4.606 3.960 -0.000 0.000 0.277 140 G HA3 0.646 4.606 3.960 -0.000 0.000 0.277 140 G C -1.880 173.014 174.900 -0.009 0.000 1.375 140 G CA -1.385 43.713 45.100 -0.005 0.000 0.962 140 G HN 0.361 nan 8.290 nan 0.000 0.541 141 P HA -0.054 nan 4.420 nan 0.000 0.220 141 P C 0.741 178.035 177.300 -0.010 0.000 1.148 141 P CA 1.136 64.228 63.100 -0.013 0.000 0.803 141 P CB 0.421 32.112 31.700 -0.015 0.000 0.782 142 E N -0.315 119.880 120.200 -0.007 0.000 2.489 142 E HA 0.290 4.640 4.350 -0.000 0.000 0.193 142 E C 1.033 177.630 176.600 -0.005 0.000 1.057 142 E CA 0.172 56.569 56.400 -0.006 0.000 0.866 142 E CB -0.001 29.697 29.700 -0.004 0.000 0.916 142 E HN 0.264 nan 8.360 nan 0.000 0.500 143 G N 0.940 109.737 108.800 -0.006 0.000 2.409 143 G HA2 0.048 4.008 3.960 -0.000 0.000 0.421 143 G HA3 0.048 4.008 3.960 -0.000 0.000 0.421 143 G C -0.995 173.903 174.900 -0.003 0.000 1.259 143 G CA -0.627 44.470 45.100 -0.005 0.000 1.011 143 G HN 0.281 nan 8.290 nan 0.000 0.497 144 A N -0.209 122.609 122.820 -0.003 0.000 2.295 144 A HA 1.018 5.338 4.320 -0.000 0.000 0.318 144 A C 0.481 178.065 177.584 0.001 0.000 1.134 144 A CA 0.729 52.765 52.037 -0.001 0.000 0.827 144 A CB 0.977 19.974 19.000 -0.004 0.000 1.136 144 A HN 1.908 nan 8.150 nan 0.000 0.493 145 R N 0.283 120.786 120.500 0.005 0.000 2.752 145 R HA 0.781 5.121 4.340 -0.000 0.000 0.271 145 R C -1.888 174.419 176.300 0.011 0.000 1.026 145 R CA -0.794 55.309 56.100 0.006 0.000 0.901 145 R CB 1.088 31.393 30.300 0.007 0.000 1.243 145 R HN 0.460 nan 8.270 nan 0.000 0.463 146 I N 1.508 122.080 120.570 0.005 0.000 2.545 146 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 146 I C -0.908 175.207 176.117 -0.004 0.000 1.040 146 I CA -1.408 59.893 61.300 0.002 0.000 1.068 146 I CB 2.437 40.429 38.000 -0.014 0.000 1.251 146 I HN 0.308 nan 8.210 nan 0.000 0.424 147 V N 4.757 124.672 119.914 0.001 0.000 2.531 147 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 147 V C 0.377 176.387 176.094 -0.140 0.000 1.034 147 V CA -0.762 61.529 62.300 -0.014 0.000 0.865 147 V CB 1.747 33.640 31.823 0.116 0.000 0.995 147 V HN 0.867 nan 8.190 nan 0.000 0.424 148 A N 3.542 126.265 122.820 -0.162 0.000 2.498 148 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 148 A C 1.588 178.936 177.584 -0.392 0.000 1.068 148 A CA 0.541 52.421 52.037 -0.263 0.000 0.766 148 A CB 0.424 19.303 19.000 -0.201 0.000 1.003 148 A HN 1.486 nan 8.150 nan 0.000 0.497 149 A N 2.333 124.780 122.820 -0.621 0.000 1.972 149 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 149 A C 2.083 179.570 177.584 -0.163 0.000 1.169 149 A CA 1.623 53.248 52.037 -0.687 0.000 0.635 149 A CB -0.366 18.260 19.000 -0.624 0.000 0.810 149 A HN 0.883 nan 8.150 nan 0.000 0.446 150 R N -0.393 119.990 120.500 -0.196 0.000 2.237 150 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 150 R C 0.164 176.469 176.300 0.009 0.000 1.080 150 R CA 1.241 57.286 56.100 -0.092 0.000 0.995 150 R CB -0.022 30.114 30.300 -0.273 0.000 0.875 150 R HN 0.474 nan 8.270 nan 0.000 0.462 151 D N -1.644 118.736 120.400 -0.033 0.000 2.469 151 D HA -0.030 4.610 4.640 -0.000 0.000 0.215 151 D C 0.478 176.752 176.300 -0.043 0.000 1.154 151 D CA 0.041 54.030 54.000 -0.019 0.000 0.832 151 D CB 0.297 41.071 40.800 -0.043 0.000 1.008 151 D HN 0.160 nan 8.370 nan 0.000 0.506 152 Y N 0.420 120.583 120.300 -0.228 0.000 2.475 152 Y HA 0.004 4.554 4.550 -0.000 0.000 0.289 152 Y C -0.201 175.365 175.900 -0.557 0.000 1.121 152 Y CA 0.630 58.479 58.100 -0.419 0.000 1.257 152 Y CB 0.170 38.285 38.460 -0.575 0.000 1.026 152 Y HN -0.191 nan 8.280 nan 0.000 0.555 153 Y N 0.541 120.838 120.300 -0.005 0.000 2.342 153 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 153 Y C 0.854 176.694 175.900 -0.100 0.000 0.965 153 Y CA -0.727 57.334 58.100 -0.066 0.000 1.159 153 Y CB 1.570 40.059 38.460 0.049 0.000 1.157 153 Y HN -0.065 nan 8.280 nan 0.000 0.486 154 Q N 1.894 121.638 119.800 -0.093 0.000 2.390 154 Q HA 0.368 4.708 4.340 -0.000 0.000 0.216 154 Q C 0.862 176.975 176.000 0.189 0.000 0.916 154 Q CA 0.643 56.424 55.803 -0.036 0.000 0.911 154 Q CB 1.100 29.631 28.738 -0.344 0.000 1.035 154 Q HN 0.900 nan 8.270 nan 0.000 0.541 155 G N -0.992 107.960 108.800 0.254 0.000 2.606 155 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 155 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 155 G C -1.565 173.447 174.900 0.186 0.000 1.360 155 G CA -0.472 44.783 45.100 0.258 0.000 0.783 155 G HN 0.107 nan 8.290 nan 0.000 0.484 156 A N -0.817 122.069 122.820 0.111 0.000 2.522 156 A HA 0.482 4.802 4.320 -0.000 0.000 0.256 156 A C 0.297 177.954 177.584 0.122 0.000 1.086 156 A CA 0.554 52.583 52.037 -0.013 0.000 0.763 156 A CB -0.985 18.036 19.000 0.036 0.000 1.024 156 A HN 1.641 nan 8.150 nan 0.000 0.502 157 Y N -1.002 119.386 120.300 0.148 0.000 4.324 157 Y HA -0.230 4.320 4.550 -0.000 0.000 0.224 157 Y C -0.094 175.935 175.900 0.215 0.000 1.113 157 Y CA 1.490 59.678 58.100 0.146 0.000 1.887 157 Y CB -2.418 36.098 38.460 0.093 0.000 1.602 157 Y HN 0.725 nan 8.280 nan 0.000 0.654 158 F N 1.768 121.770 119.950 0.087 0.000 2.434 158 F HA 0.627 5.154 4.527 -0.000 0.000 0.355 158 F C 0.218 175.989 175.800 -0.047 0.000 1.115 158 F CA -0.741 57.276 58.000 0.029 0.000 1.010 158 F CB 0.780 39.798 39.000 0.030 0.000 1.234 158 F HN 0.040 nan 8.300 nan 0.000 0.439 159 T N 1.414 115.732 114.554 -0.392 0.000 2.883 159 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 159 T C 0.681 174.885 174.700 -0.826 0.000 1.041 159 T CA -0.260 61.411 62.100 -0.715 0.000 1.007 159 T CB 1.511 69.891 68.868 -0.813 0.000 1.220 159 T HN 0.537 nan 8.240 nan 0.000 0.552 160 A N -0.048 122.174 122.820 -0.996 0.000 2.238 160 A HA 0.356 4.676 4.320 -0.000 0.000 0.208 160 A C 0.959 178.313 177.584 -0.382 0.000 1.177 160 A CA -0.295 51.374 52.037 -0.613 0.000 0.804 160 A CB -0.974 17.751 19.000 -0.459 0.000 0.823 160 A HN 0.813 nan 8.150 nan 0.000 0.482 161 I N 0.492 120.823 120.570 -0.398 0.000 2.892 161 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 161 I C 0.025 176.101 176.117 -0.069 0.000 1.205 161 I CA 0.138 61.381 61.300 -0.094 0.000 1.409 161 I CB 0.641 38.648 38.000 0.012 0.000 1.367 161 I HN 0.384 nan 8.210 nan 0.000 0.597 162 E N 6.503 126.692 120.200 -0.018 0.000 2.281 162 E HA 0.420 4.770 4.350 -0.000 0.000 0.262 162 E C -2.442 174.160 176.600 0.003 0.000 0.933 162 E CA -2.040 54.353 56.400 -0.010 0.000 0.809 162 E CB 0.823 30.518 29.700 -0.009 0.000 1.242 162 E HN 0.404 nan 8.360 nan 0.000 0.418 163 P HA -0.056 nan 4.420 nan 0.000 0.260 163 P C 0.502 177.801 177.300 -0.001 0.000 1.172 163 P CA 1.326 64.430 63.100 0.005 0.000 0.760 163 P CB 0.217 31.920 31.700 0.005 0.000 0.773 164 G N 1.823 110.620 108.800 -0.005 0.000 2.179 164 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 164 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 164 G C 0.111 175.006 174.900 -0.009 0.000 0.977 164 G CA -0.210 44.882 45.100 -0.013 0.000 0.641 164 G HN 0.558 nan 8.290 nan 0.000 0.533 165 E N -0.455 119.746 120.200 0.002 0.000 2.313 165 E HA 0.597 4.947 4.350 -0.000 0.000 0.272 165 E C -0.579 176.028 176.600 0.011 0.000 1.038 165 E CA -0.657 55.748 56.400 0.008 0.000 0.863 165 E CB 1.626 31.339 29.700 0.022 0.000 1.060 165 E HN 0.174 nan 8.360 nan 0.000 0.402 166 L N 3.450 124.676 121.223 0.005 0.000 2.362 166 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 166 L C -1.211 175.654 176.870 -0.009 0.000 0.998 166 L CA -0.492 54.346 54.840 -0.003 0.000 0.820 166 L CB 1.616 43.668 42.059 -0.012 0.000 1.270 166 L HN 0.492 nan 8.230 nan 0.000 0.415 167 L N 4.241 125.449 121.223 -0.026 0.000 2.315 167 L HA 0.280 4.620 4.340 -0.000 0.000 0.283 167 L C 0.898 177.724 176.870 -0.072 0.000 1.089 167 L CA 0.274 55.070 54.840 -0.073 0.000 0.833 167 L CB 1.038 42.999 42.059 -0.163 0.000 1.170 167 L HN 0.977 nan 8.230 nan 0.000 0.442 168 T N 1.345 115.865 114.554 -0.057 0.000 3.039 168 T HA 0.489 4.839 4.350 -0.000 0.000 0.250 168 T C 0.499 175.169 174.700 -0.051 0.000 1.052 168 T CA 0.351 62.424 62.100 -0.045 0.000 1.125 168 T CB 0.337 69.188 68.868 -0.027 0.000 0.908 168 T HN 0.645 nan 8.240 nan 0.000 0.473 169 A N 0.206 122.991 122.820 -0.059 0.000 2.601 169 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 169 A C -1.865 175.692 177.584 -0.044 0.000 1.075 169 A CA -1.021 50.986 52.037 -0.050 0.000 0.671 169 A CB 0.815 19.800 19.000 -0.024 0.000 1.277 169 A HN 0.349 nan 8.150 nan 0.000 0.417 170 I N 1.066 121.622 120.570 -0.023 0.000 2.389 170 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 170 I C 0.192 176.334 176.117 0.042 0.000 0.999 170 I CA -0.420 60.905 61.300 0.041 0.000 1.129 170 I CB 1.785 39.799 38.000 0.023 0.000 1.288 170 I HN 0.713 nan 8.210 nan 0.000 0.444 171 R N 7.634 128.163 120.500 0.049 0.000 2.229 171 R HA 0.642 4.982 4.340 -0.000 0.000 0.332 171 R C -1.326 174.976 176.300 0.003 0.000 0.989 171 R CA -0.412 55.698 56.100 0.017 0.000 0.842 171 R CB 0.822 31.124 30.300 0.003 0.000 1.119 171 R HN 0.614 nan 8.270 nan 0.000 0.456 172 I N 6.850 127.421 120.570 0.001 0.000 2.389 172 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 172 I C -2.198 173.901 176.117 -0.029 0.000 0.999 172 I CA -2.837 58.452 61.300 -0.019 0.000 1.129 172 I CB 2.174 40.167 38.000 -0.012 0.000 1.288 172 I HN 0.425 nan 8.210 nan 0.000 0.444 173 P HA 0.034 nan 4.420 nan 0.000 0.268 173 P C -0.411 176.850 177.300 -0.066 0.000 1.204 173 P CA -0.116 62.953 63.100 -0.052 0.000 0.768 173 P CB 0.596 32.256 31.700 -0.066 0.000 0.842 174 V N 6.894 126.777 119.914 -0.052 0.000 2.470 174 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 174 V C -1.664 174.368 176.094 -0.104 0.000 1.040 174 V CA -1.166 61.090 62.300 -0.073 0.000 1.008 174 V CB 0.158 31.959 31.823 -0.037 0.000 0.990 174 V HN 0.587 nan 8.190 nan 0.000 0.477 175 P HA 0.277 nan 4.420 nan 0.000 0.272 175 P C -2.564 174.667 177.300 -0.115 0.000 1.240 175 P CA -1.175 61.759 63.100 -0.278 0.000 0.791 175 P CB -0.196 31.030 31.700 -0.790 0.000 0.978 176 P HA 0.049 nan 4.420 nan 0.000 0.267 176 P C -0.394 177.014 177.300 0.180 0.000 1.200 176 P CA 0.268 63.405 63.100 0.063 0.000 0.772 176 P CB 0.022 31.757 31.700 0.059 0.000 0.855 177 T N 1.843 116.465 114.554 0.113 0.000 2.940 177 T HA 0.328 4.678 4.350 -0.000 0.000 0.309 177 T C 1.385 176.137 174.700 0.087 0.000 1.056 177 T CA 1.233 63.392 62.100 0.100 0.000 1.137 177 T CB -0.141 68.753 68.868 0.043 0.000 0.976 177 T HN 0.825 nan 8.240 nan 0.000 0.547 178 G N 2.154 110.972 108.800 0.030 0.000 2.159 178 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 178 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 178 G C 0.209 175.116 174.900 0.013 0.000 0.977 178 G CA 0.351 45.449 45.100 -0.003 0.000 0.652 178 G HN 1.192 nan 8.290 nan 0.000 0.531 179 H N 0.258 119.369 119.070 0.068 0.000 2.836 179 H HA 0.511 5.067 4.556 -0.000 0.000 0.368 179 H C 0.802 176.221 175.328 0.152 0.000 1.164 179 H CA 0.108 56.209 56.048 0.088 0.000 1.425 179 H CB 0.618 30.429 29.762 0.081 0.000 1.414 179 H HN 0.499 nan 8.280 nan 0.000 0.614 180 G N 1.232 110.140 108.800 0.180 0.000 2.400 180 G HA2 0.459 4.419 3.960 -0.000 0.000 0.301 180 G HA3 0.459 4.419 3.960 -0.000 0.000 0.301 180 G C -1.480 173.544 174.900 0.207 0.000 1.154 180 G CA -0.603 44.528 45.100 0.051 0.000 0.852 180 G HN 0.800 nan 8.290 nan 0.000 0.511 181 Y N -1.776 118.561 120.300 0.063 0.000 2.638 181 Y HA 0.824 5.374 4.550 -0.000 0.000 0.335 181 Y C -0.403 175.536 175.900 0.065 0.000 1.155 181 Y CA -1.593 56.571 58.100 0.107 0.000 1.046 181 Y CB 1.268 39.819 38.460 0.151 0.000 1.303 181 Y HN 1.193 nan 8.280 nan 0.000 0.460 182 A N 1.309 124.234 122.820 0.176 0.000 2.583 182 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 182 A C -2.808 174.888 177.584 0.186 0.000 1.055 182 A CA -0.691 51.410 52.037 0.108 0.000 0.714 182 A CB 0.933 19.916 19.000 -0.028 0.000 1.277 182 A HN 1.104 nan 8.150 nan 0.000 0.406 183 Y N 0.850 121.195 120.300 0.075 0.000 2.326 183 Y HA 0.642 5.192 4.550 -0.000 0.000 0.329 183 Y C -0.317 175.601 175.900 0.030 0.000 0.973 183 Y CA -0.297 57.836 58.100 0.055 0.000 1.162 183 Y CB 1.709 40.205 38.460 0.060 0.000 1.147 183 Y HN 0.787 nan 8.280 nan 0.000 0.456 184 E N 5.551 125.579 120.200 -0.287 0.000 2.129 184 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 184 E C -1.530 174.941 176.600 -0.217 0.000 0.900 184 E CA -0.657 55.651 56.400 -0.154 0.000 0.755 184 E CB 0.933 30.558 29.700 -0.125 0.000 1.117 184 E HN 0.549 nan 8.360 nan 0.000 0.410 185 K N 4.656 125.025 120.400 -0.052 0.000 2.345 185 K HA 0.441 4.761 4.320 -0.000 0.000 0.255 185 K C -1.537 175.069 176.600 0.010 0.000 0.934 185 K CA -1.034 55.249 56.287 -0.007 0.000 0.801 185 K CB 0.973 33.569 32.500 0.161 0.000 1.137 185 K HN 0.468 nan 8.250 nan 0.000 0.424 186 L N 5.285 126.507 121.223 -0.002 0.000 2.287 186 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 186 L C -1.214 175.680 176.870 0.041 0.000 1.022 186 L CA 0.214 55.062 54.840 0.013 0.000 0.814 186 L CB 0.692 42.742 42.059 -0.015 0.000 1.217 186 L HN 0.721 nan 8.230 nan 0.000 0.420 187 K N 3.117 123.548 120.400 0.052 0.000 2.533 187 K HA 0.549 4.869 4.320 -0.000 0.000 0.272 187 K C -0.123 176.512 176.600 0.059 0.000 0.985 187 K CA -0.921 55.402 56.287 0.060 0.000 0.876 187 K CB 1.589 34.117 32.500 0.047 0.000 1.452 187 K HN 0.425 nan 8.250 nan 0.000 0.439 188 R N 0.263 120.800 120.500 0.062 0.000 2.148 188 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 188 R C 0.005 176.328 176.300 0.038 0.000 1.088 188 R CA 1.328 57.461 56.100 0.055 0.000 0.985 188 R CB -0.115 30.221 30.300 0.059 0.000 0.880 188 R HN 0.748 nan 8.270 nan 0.000 0.451 189 K N -1.301 119.116 120.400 0.029 0.000 2.735 189 K HA 0.174 4.494 4.320 -0.000 0.000 0.295 189 K C -0.995 175.608 176.600 0.005 0.000 1.052 189 K CA -0.964 55.333 56.287 0.018 0.000 0.853 189 K CB 0.588 33.098 32.500 0.018 0.000 1.535 189 K HN -0.299 nan 8.250 nan 0.000 0.383 190 I N 1.596 122.166 120.570 0.001 0.000 2.906 190 I HA -0.028 4.142 4.170 -0.000 0.000 0.302 190 I C 1.555 177.653 176.117 -0.031 0.000 1.220 190 I CA 2.412 63.706 61.300 -0.010 0.000 1.441 190 I CB -0.454 37.544 38.000 -0.004 0.000 1.336 190 I HN 1.046 nan 8.210 nan 0.000 0.565 191 G N 4.750 113.513 108.800 -0.061 0.000 2.179 191 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 191 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 191 G C 0.152 174.929 174.900 -0.205 0.000 0.977 191 G CA 0.361 45.391 45.100 -0.117 0.000 0.641 191 G HN 0.649 nan 8.290 nan 0.000 0.533 192 D N -0.179 120.139 120.400 -0.136 0.000 2.210 192 D HA 0.524 5.164 4.640 -0.000 0.000 0.249 192 D C 0.550 176.757 176.300 -0.154 0.000 1.062 192 D CA -0.580 53.349 54.000 -0.119 0.000 0.891 192 D CB 0.279 41.082 40.800 0.006 0.000 1.186 192 D HN 0.192 nan 8.370 nan 0.000 0.432 193 Y N 1.090 121.425 120.300 0.058 0.000 2.480 193 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 193 Y C 1.118 177.054 175.900 0.059 0.000 1.220 193 Y CA -0.585 57.551 58.100 0.060 0.000 1.430 193 Y CB 0.467 38.962 38.460 0.058 0.000 1.311 193 Y HN 0.386 nan 8.280 nan 0.000 0.575 194 A N 2.005 124.948 122.820 0.205 0.000 2.540 194 A HA 0.066 4.386 4.320 -0.000 0.000 0.239 194 A C 1.203 178.847 177.584 0.101 0.000 1.061 194 A CA 0.212 52.326 52.037 0.128 0.000 0.758 194 A CB -0.117 18.951 19.000 0.113 0.000 0.991 194 A HN 0.944 nan 8.150 nan 0.000 0.502 195 T N 1.144 115.740 114.554 0.071 0.000 2.857 195 T HA 0.307 4.657 4.350 -0.000 0.000 0.266 195 T C 0.763 175.456 174.700 -0.012 0.000 1.048 195 T CA 1.791 63.922 62.100 0.052 0.000 1.139 195 T CB -0.173 68.735 68.868 0.066 0.000 0.874 195 T HN 1.488 nan 8.240 nan 0.000 0.455 196 A N -0.367 122.435 122.820 -0.030 0.000 2.594 196 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 196 A C -1.602 175.941 177.584 -0.069 0.000 1.056 196 A CA -0.355 51.644 52.037 -0.063 0.000 0.693 196 A CB 0.904 19.830 19.000 -0.124 0.000 1.278 196 A HN 0.463 nan 8.150 nan 0.000 0.408 197 A N 0.122 122.883 122.820 -0.098 0.000 2.572 197 A HA 1.025 5.345 4.320 -0.000 0.000 0.295 197 A C -0.500 176.902 177.584 -0.303 0.000 1.072 197 A CA 0.023 51.928 52.037 -0.221 0.000 0.691 197 A CB 1.389 20.276 19.000 -0.188 0.000 1.291 197 A HN 2.623 nan 8.150 nan 0.000 0.404 198 A N 0.364 122.912 122.820 -0.454 0.000 2.374 198 A HA 0.864 5.184 4.320 -0.000 0.000 0.305 198 A C -0.213 177.112 177.584 -0.432 0.000 1.053 198 A CA 0.092 51.932 52.037 -0.327 0.000 0.726 198 A CB 1.279 20.167 19.000 -0.186 0.000 1.229 198 A HN 2.407 nan 8.150 nan 0.000 0.431 199 A N 1.713 124.423 122.820 -0.183 0.000 2.304 199 A HA 0.725 5.045 4.320 -0.000 0.000 0.323 199 A C -0.770 176.857 177.584 0.073 0.000 1.195 199 A CA -0.453 51.608 52.037 0.040 0.000 0.826 199 A CB 0.869 20.037 19.000 0.281 0.000 1.184 199 A HN 1.258 nan 8.150 nan 0.000 0.496 200 V N 2.822 122.794 119.914 0.098 0.000 2.709 200 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 200 V C -0.734 175.447 176.094 0.145 0.000 1.062 200 V CA -0.478 61.878 62.300 0.093 0.000 0.901 200 V CB 1.954 33.800 31.823 0.040 0.000 1.003 200 V HN 0.703 nan 8.190 nan 0.000 0.425 201 V N 5.891 125.889 119.914 0.140 0.000 2.686 201 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 201 V C -0.880 175.289 176.094 0.126 0.000 1.065 201 V CA -0.484 61.918 62.300 0.170 0.000 0.894 201 V CB 1.756 33.650 31.823 0.120 0.000 1.004 201 V HN 0.826 nan 8.190 nan 0.000 0.424 202 L N 2.515 123.822 121.223 0.139 0.000 2.568 202 L HA 1.065 5.405 4.340 -0.000 0.000 0.257 202 L C -0.331 176.607 176.870 0.114 0.000 1.024 202 L CA -0.500 54.399 54.840 0.097 0.000 0.854 202 L CB 2.172 44.268 42.059 0.062 0.000 1.460 202 L HN 0.665 nan 8.230 nan 0.000 0.409 203 T N -1.464 113.139 114.554 0.082 0.000 2.907 203 T HA 0.874 5.224 4.350 -0.000 0.000 0.292 203 T C -0.462 174.267 174.700 0.048 0.000 1.043 203 T CA -0.769 61.379 62.100 0.080 0.000 1.003 203 T CB 1.631 70.544 68.868 0.076 0.000 1.084 203 T HN 0.738 nan 8.240 nan 0.000 0.483 204 M N 1.477 121.100 119.600 0.039 0.000 2.619 204 M HA 0.702 5.182 4.480 -0.000 0.000 0.297 204 M C -0.759 175.552 176.300 0.020 0.000 1.229 204 M CA -0.961 54.353 55.300 0.023 0.000 0.860 204 M CB 2.474 35.082 32.600 0.014 0.000 1.741 204 M HN 0.778 nan 8.290 nan 0.000 0.462 205 S N -0.125 115.583 115.700 0.014 0.000 2.626 205 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 205 S C 0.074 174.678 174.600 0.007 0.000 1.175 205 S CA 0.396 58.603 58.200 0.011 0.000 0.982 205 S CB 1.157 64.365 63.200 0.013 0.000 1.093 205 S HN 1.220 nan 8.310 nan 0.000 0.472 206 G N 2.911 111.714 108.800 0.005 0.000 2.323 206 G HA2 0.046 4.006 3.960 -0.000 0.000 0.292 206 G HA3 0.046 4.006 3.960 -0.000 0.000 0.292 206 G C 1.338 176.238 174.900 0.001 0.000 1.040 206 G CA 0.894 45.996 45.100 0.002 0.000 0.942 206 G HN 2.287 nan 8.290 nan 0.000 0.506 207 G N -1.186 107.614 108.800 -0.000 0.000 2.168 207 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 207 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 207 G C 0.302 175.201 174.900 -0.002 0.000 0.977 207 G CA 1.604 46.702 45.100 -0.002 0.000 0.659 207 G HN 1.522 nan 8.290 nan 0.000 0.533 208 K N -0.338 120.062 120.400 0.001 0.000 2.324 208 K HA 0.555 4.875 4.320 -0.000 0.000 0.253 208 K C 0.293 176.897 176.600 0.006 0.000 0.932 208 K CA -0.663 55.625 56.287 0.002 0.000 0.799 208 K CB 1.435 33.937 32.500 0.002 0.000 1.154 208 K HN 0.324 nan 8.250 nan 0.000 0.425 209 C N 4.640 123.943 119.300 0.005 0.000 2.629 209 C HA 0.213 4.673 4.460 -0.000 0.000 0.410 209 C C 1.400 176.399 174.990 0.014 0.000 1.339 209 C CA -0.436 58.588 59.018 0.011 0.000 1.810 209 C CB -0.565 27.179 27.740 0.008 0.000 2.549 209 C HN 0.729 nan 8.230 nan 0.000 0.589 210 V N 5.022 124.949 119.914 0.021 0.000 2.672 210 V HA 0.156 4.276 4.120 -0.000 0.000 0.242 210 V C 1.142 177.252 176.094 0.027 0.000 1.059 210 V CA 1.524 63.837 62.300 0.022 0.000 1.081 210 V CB -0.095 31.743 31.823 0.024 0.000 0.752 210 V HN 1.003 nan 8.190 nan 0.000 0.472 211 S N -0.761 114.959 115.700 0.035 0.000 2.588 211 S HA 0.889 5.359 4.470 -0.000 0.000 0.275 211 S C -0.834 173.796 174.600 0.050 0.000 1.130 211 S CA -0.060 58.165 58.200 0.043 0.000 0.855 211 S CB 2.683 65.909 63.200 0.044 0.000 1.116 211 S HN 0.902 nan 8.310 nan 0.000 0.472 212 A N 0.630 123.487 122.820 0.061 0.000 2.577 212 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 212 A C -0.762 176.882 177.584 0.101 0.000 1.060 212 A CA -0.436 51.641 52.037 0.066 0.000 0.697 212 A CB 1.304 20.326 19.000 0.036 0.000 1.281 212 A HN 1.527 nan 8.150 nan 0.000 0.402 213 S N 1.268 117.046 115.700 0.129 0.000 2.575 213 S HA 0.778 5.248 4.470 -0.000 0.000 0.278 213 S C -1.305 173.406 174.600 0.185 0.000 1.139 213 S CA -0.436 57.902 58.200 0.230 0.000 0.954 213 S CB 0.598 63.976 63.200 0.296 0.000 1.054 213 S HN 0.680 nan 8.310 nan 0.000 0.483 214 I N 3.220 123.893 120.570 0.172 0.000 2.465 214 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 214 I C 0.521 176.743 176.117 0.174 0.000 1.014 214 I CA -0.826 60.536 61.300 0.104 0.000 1.093 214 I CB 2.201 40.198 38.000 -0.006 0.000 1.267 214 I HN 0.725 nan 8.210 nan 0.000 0.431 215 G N 6.502 115.391 108.800 0.149 0.000 2.452 215 G HA2 0.767 4.727 3.960 -0.000 0.000 0.324 215 G HA3 0.767 4.727 3.960 -0.000 0.000 0.324 215 G C -1.112 173.824 174.900 0.061 0.000 1.214 215 G CA -0.516 44.680 45.100 0.161 0.000 0.947 215 G HN 0.416 nan 8.290 nan 0.000 0.478 216 L N 1.471 122.720 121.223 0.044 0.000 2.333 216 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 216 L C -0.036 176.837 176.870 0.006 0.000 1.004 216 L CA -0.687 54.148 54.840 -0.007 0.000 0.820 216 L CB 2.377 44.423 42.059 -0.023 0.000 1.247 216 L HN 0.366 nan 8.230 nan 0.000 0.416 217 T N 1.656 116.209 114.554 -0.001 0.000 2.794 217 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 217 T C 0.498 175.208 174.700 0.018 0.000 0.987 217 T CA -0.236 61.884 62.100 0.035 0.000 0.993 217 T CB 0.895 69.841 68.868 0.130 0.000 0.939 217 T HN 0.655 nan 8.240 nan 0.000 0.449 218 N N 1.505 120.211 118.700 0.010 0.000 2.721 218 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 218 N C 0.250 175.758 175.510 -0.003 0.000 1.072 218 N CA 1.073 54.127 53.050 0.006 0.000 0.710 218 N CB -1.147 37.368 38.487 0.046 0.000 0.993 218 N HN 0.565 nan 8.380 nan 0.000 0.547 219 V N -3.602 116.304 119.914 -0.014 0.000 2.909 219 V HA 0.912 5.032 4.120 -0.000 0.000 0.362 219 V C 0.459 176.545 176.094 -0.013 0.000 1.356 219 V CA 0.271 62.560 62.300 -0.018 0.000 1.195 219 V CB 0.237 32.039 31.823 -0.034 0.000 1.256 219 V HN 0.562 nan 8.190 nan 0.000 0.567 220 A N 0.116 122.930 122.820 -0.010 0.000 2.456 220 A HA 0.481 4.801 4.320 -0.000 0.000 0.294 220 A C -0.038 177.541 177.584 -0.008 0.000 1.057 220 A CA -0.088 51.947 52.037 -0.003 0.000 0.623 220 A CB 0.032 19.033 19.000 0.002 0.000 1.338 220 A HN 0.105 nan 8.150 nan 0.000 0.464 221 N N -0.362 118.341 118.700 0.005 0.000 2.550 221 N HA 0.057 4.797 4.740 -0.000 0.000 0.186 221 N C 0.286 175.788 175.510 -0.014 0.000 1.110 221 N CA 1.255 54.306 53.050 0.001 0.000 0.912 221 N CB 0.069 38.575 38.487 0.033 0.000 0.968 221 N HN 0.860 nan 8.380 nan 0.000 0.448 222 T N -2.920 111.628 114.554 -0.012 0.000 2.816 222 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 222 T C -3.071 171.586 174.700 -0.073 0.000 1.230 222 T CA -1.879 60.202 62.100 -0.032 0.000 1.007 222 T CB 2.293 71.195 68.868 0.057 0.000 1.289 222 T HN -0.287 nan 8.240 nan 0.000 0.508 223 P HA 0.478 nan 4.420 nan 0.000 0.273 223 P C -0.959 176.328 177.300 -0.023 0.000 1.250 223 P CA -0.557 62.464 63.100 -0.131 0.000 0.793 223 P CB 0.662 32.197 31.700 -0.275 0.000 1.011 224 L N 0.017 121.257 121.223 0.029 0.000 2.408 224 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 224 L C -0.742 176.226 176.870 0.164 0.000 0.986 224 L CA -0.735 54.155 54.840 0.082 0.000 0.820 224 L CB 2.276 44.356 42.059 0.036 0.000 1.303 224 L HN 0.432 nan 8.230 nan 0.000 0.411 225 W N 3.264 124.564 121.300 0.000 0.000 2.283 225 W HA 0.592 5.251 4.660 -0.000 0.000 0.317 225 W C -0.074 176.443 176.519 -0.003 0.000 1.042 225 W CA -1.288 56.058 57.345 0.001 0.000 1.348 225 W CB 1.285 30.750 29.460 0.007 0.000 1.216 225 W HN 0.525 nan 8.180 nan 0.000 0.404 226 A N 5.468 128.136 122.820 -0.254 0.000 3.026 226 A HA 0.066 4.386 4.320 -0.000 0.000 0.272 226 A C 1.551 178.747 177.584 -0.646 0.000 1.782 226 A CA 0.251 52.086 52.037 -0.338 0.000 1.451 226 A CB -0.703 18.190 19.000 -0.177 0.000 1.081 226 A HN 0.869 nan 8.150 nan 0.000 0.611 227 E N 0.890 120.472 120.200 -1.031 0.000 2.049 227 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 227 E C 1.266 177.528 176.600 -0.563 0.000 1.007 227 E CA 1.749 57.408 56.400 -1.235 0.000 0.809 227 E CB 0.020 28.945 29.700 -1.291 0.000 0.749 227 E HN 0.655 nan 8.360 nan 0.000 0.450 228 E N 0.109 120.088 120.200 -0.368 0.000 2.150 228 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 228 E C 1.919 178.415 176.600 -0.174 0.000 0.985 228 E CA 0.995 57.265 56.400 -0.217 0.000 0.814 228 E CB -0.347 29.261 29.700 -0.154 0.000 0.752 228 E HN 0.416 nan 8.360 nan 0.000 0.466 229 A N 0.995 123.704 122.820 -0.185 0.000 1.933 229 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 229 A C 2.469 179.984 177.584 -0.114 0.000 1.175 229 A CA 1.855 53.814 52.037 -0.131 0.000 0.628 229 A CB -0.960 17.967 19.000 -0.123 0.000 0.814 229 A HN 0.334 nan 8.150 nan 0.000 0.444 230 G N -0.519 108.193 108.800 -0.147 0.000 2.402 230 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 230 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 230 G C 1.635 176.498 174.900 -0.062 0.000 1.162 230 G CA 1.096 46.145 45.100 -0.084 0.000 0.777 230 G HN 0.558 nan 8.290 nan 0.000 0.539 231 K N -0.025 120.320 120.400 -0.092 0.000 2.063 231 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 231 K C 2.363 178.936 176.600 -0.044 0.000 1.048 231 K CA 1.222 57.474 56.287 -0.059 0.000 0.928 231 K CB -0.347 32.105 32.500 -0.079 0.000 0.713 231 K HN 0.144 nan 8.250 nan 0.000 0.442 232 V N 1.346 121.227 119.914 -0.055 0.000 2.913 232 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 232 V C 1.747 177.822 176.094 -0.031 0.000 1.098 232 V CA 1.179 63.454 62.300 -0.041 0.000 1.121 232 V CB -0.168 31.627 31.823 -0.047 0.000 0.714 232 V HN 0.315 nan 8.190 nan 0.000 0.487 233 L N -0.606 120.599 121.223 -0.029 0.000 2.270 233 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 233 L C 0.943 177.807 176.870 -0.010 0.000 1.104 233 L CA 0.074 54.903 54.840 -0.019 0.000 0.804 233 L CB -0.202 41.847 42.059 -0.017 0.000 0.937 233 L HN 0.070 nan 8.230 nan 0.000 0.450 234 V N 1.195 121.105 119.914 -0.007 0.000 2.599 234 V HA 0.183 4.303 4.120 -0.000 0.000 0.300 234 V C 1.348 177.441 176.094 -0.002 0.000 1.034 234 V CA 1.161 63.461 62.300 0.001 0.000 1.115 234 V CB 0.227 32.053 31.823 0.006 0.000 0.934 234 V HN 0.640 nan 8.190 nan 0.000 0.485 235 G N 3.523 112.324 108.800 0.001 0.000 2.217 235 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 235 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 235 G C 0.380 175.278 174.900 -0.003 0.000 0.990 235 G CA 0.373 45.473 45.100 -0.001 0.000 0.627 235 G HN 1.173 nan 8.290 nan 0.000 0.522 236 T N -2.217 112.334 114.554 -0.005 0.000 2.897 236 T HA 0.750 5.100 4.350 -0.000 0.000 0.278 236 T C 1.211 175.908 174.700 -0.006 0.000 0.981 236 T CA 0.479 62.575 62.100 -0.007 0.000 0.973 236 T CB 1.908 70.770 68.868 -0.010 0.000 1.092 236 T HN 1.434 nan 8.240 nan 0.000 0.543 237 A N 0.345 123.160 122.820 -0.008 0.000 2.415 237 A HA 0.495 4.815 4.320 -0.000 0.000 0.248 237 A C 1.188 178.766 177.584 -0.010 0.000 1.299 237 A CA -0.492 51.540 52.037 -0.008 0.000 0.899 237 A CB -1.144 17.851 19.000 -0.008 0.000 0.997 237 A HN 1.060 nan 8.150 nan 0.000 0.506 238 L N 0.406 121.622 121.223 -0.011 0.000 3.678 238 L HA -0.239 4.101 4.340 -0.000 0.000 0.425 238 L C -0.415 176.445 176.870 -0.017 0.000 1.240 238 L CA 0.599 55.431 54.840 -0.015 0.000 0.876 238 L CB -2.045 40.005 42.059 -0.014 0.000 1.766 238 L HN 0.736 nan 8.230 nan 0.000 0.917 239 D N -1.205 119.186 120.400 -0.016 0.000 2.478 239 D HA 0.235 4.875 4.640 -0.000 0.000 0.263 239 D C 0.995 177.285 176.300 -0.017 0.000 1.153 239 D CA -0.658 53.333 54.000 -0.016 0.000 1.038 239 D CB 0.770 41.562 40.800 -0.014 0.000 1.120 239 D HN 0.101 nan 8.370 nan 0.000 0.564 240 K N -0.296 120.094 120.400 -0.017 0.000 2.089 240 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 240 K C -0.952 175.637 176.600 -0.018 0.000 1.048 240 K CA 1.570 57.846 56.287 -0.017 0.000 0.926 240 K CB -0.931 31.560 32.500 -0.015 0.000 0.714 240 K HN 0.243 nan 8.250 nan 0.000 0.448 241 P HA -0.079 nan 4.420 nan 0.000 0.217 241 P C 0.793 178.082 177.300 -0.018 0.000 1.151 241 P CA 1.678 64.769 63.100 -0.016 0.000 0.828 241 P CB 0.026 31.718 31.700 -0.014 0.000 0.788 242 A N -0.449 122.360 122.820 -0.018 0.000 1.898 242 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 242 A C 2.072 179.641 177.584 -0.025 0.000 1.181 242 A CA 1.247 53.272 52.037 -0.020 0.000 0.620 242 A CB -1.576 17.413 19.000 -0.018 0.000 0.819 242 A HN 0.047 nan 8.150 nan 0.000 0.442 243 L N 0.211 121.420 121.223 -0.025 0.000 2.083 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 243 L C 1.821 178.673 176.870 -0.031 0.000 1.083 243 L CA 1.895 56.718 54.840 -0.029 0.000 0.752 243 L CB -1.537 40.505 42.059 -0.028 0.000 0.899 243 L HN 0.371 nan 8.230 nan 0.000 0.433 244 D N 0.032 120.416 120.400 -0.026 0.000 2.123 244 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 244 D C 2.193 178.475 176.300 -0.029 0.000 0.992 244 D CA 1.093 55.078 54.000 -0.026 0.000 0.833 244 D CB 0.098 40.886 40.800 -0.021 0.000 0.954 244 D HN 0.317 nan 8.370 nan 0.000 0.455 245 K N 0.529 120.912 120.400 -0.029 0.000 2.025 245 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 245 K C 2.180 178.756 176.600 -0.041 0.000 1.049 245 K CA 1.106 57.374 56.287 -0.033 0.000 0.933 245 K CB -0.101 32.381 32.500 -0.031 0.000 0.714 245 K HN 0.022 nan 8.250 nan 0.000 0.438 246 A N 1.144 123.938 122.820 -0.044 0.000 1.902 246 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 246 A C 2.388 179.938 177.584 -0.056 0.000 1.181 246 A CA 1.436 53.441 52.037 -0.054 0.000 0.623 246 A CB -0.705 18.265 19.000 -0.050 0.000 0.818 246 A HN 0.073 nan 8.150 nan 0.000 0.443 247 V N -0.173 119.712 119.914 -0.048 0.000 2.343 247 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 247 V C 3.061 179.127 176.094 -0.047 0.000 1.051 247 V CA 1.973 64.244 62.300 -0.049 0.000 1.036 247 V CB -1.222 30.576 31.823 -0.042 0.000 0.654 247 V HN 0.627 nan 8.190 nan 0.000 0.451 248 A N -0.301 122.494 122.820 -0.042 0.000 1.902 248 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 248 A C 2.201 179.758 177.584 -0.045 0.000 1.181 248 A CA 1.836 53.850 52.037 -0.038 0.000 0.623 248 A CB -0.541 18.439 19.000 -0.033 0.000 0.818 248 A HN 0.509 nan 8.150 nan 0.000 0.443 249 L N -0.980 120.211 121.223 -0.053 0.000 2.093 249 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 249 L C 3.046 179.872 176.870 -0.073 0.000 1.085 249 L CA 0.922 55.723 54.840 -0.065 0.000 0.755 249 L CB -0.474 41.538 42.059 -0.078 0.000 0.904 249 L HN 0.447 nan 8.230 nan 0.000 0.435 250 A N -0.101 122.675 122.820 -0.073 0.000 1.872 250 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 250 A C 2.169 179.717 177.584 -0.060 0.000 1.187 250 A CA 1.285 53.277 52.037 -0.074 0.000 0.614 250 A CB -0.384 18.572 19.000 -0.073 0.000 0.826 250 A HN 0.384 nan 8.150 nan 0.000 0.442 251 E N -0.131 120.037 120.200 -0.053 0.000 2.118 251 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 251 E C 2.214 178.792 176.600 -0.038 0.000 0.992 251 E CA 0.936 57.309 56.400 -0.045 0.000 0.804 251 E CB -0.298 29.377 29.700 -0.041 0.000 0.741 251 E HN 0.610 nan 8.360 nan 0.000 0.458 252 A N 1.573 124.370 122.820 -0.038 0.000 2.024 252 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 252 A C 2.165 179.732 177.584 -0.029 0.000 1.164 252 A CA 1.262 53.280 52.037 -0.032 0.000 0.643 252 A CB -0.775 18.204 19.000 -0.034 0.000 0.806 252 A HN 0.433 nan 8.150 nan 0.000 0.451 253 I N -2.330 118.218 120.570 -0.036 0.000 3.883 253 I HA 0.137 4.307 4.170 -0.000 0.000 0.326 253 I C 0.800 176.905 176.117 -0.020 0.000 1.283 253 I CA 0.351 61.634 61.300 -0.028 0.000 1.161 253 I CB -0.559 37.418 38.000 -0.039 0.000 1.012 253 I HN 0.173 nan 8.210 nan 0.000 0.421 254 T N -0.104 114.436 114.554 -0.023 0.000 2.882 254 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 254 T C 0.132 174.826 174.700 -0.010 0.000 1.014 254 T CA -0.087 62.002 62.100 -0.019 0.000 1.049 254 T CB 1.931 70.782 68.868 -0.029 0.000 1.001 254 T HN 0.370 nan 8.240 nan 0.000 0.525 255 A N 2.506 125.324 122.820 -0.004 0.000 3.399 255 A HA 0.576 4.896 4.320 -0.000 0.000 0.262 255 A C -3.046 174.542 177.584 0.005 0.000 1.145 255 A CA -1.220 50.819 52.037 0.003 0.000 0.916 255 A CB 0.061 19.066 19.000 0.008 0.000 1.360 255 A HN 0.655 nan 8.150 nan 0.000 0.628 256 P HA 0.434 nan 4.420 nan 0.000 0.272 256 P C 0.352 177.663 177.300 0.019 0.000 1.230 256 P CA 0.010 63.115 63.100 0.008 0.000 0.788 256 P CB 0.871 32.574 31.700 0.004 0.000 0.949 257 A N 1.535 124.369 122.820 0.023 0.000 2.322 257 A HA 0.473 4.793 4.320 -0.000 0.000 0.269 257 A C -0.003 177.605 177.584 0.040 0.000 1.094 257 A CA -0.113 51.942 52.037 0.029 0.000 0.807 257 A CB 0.036 19.054 19.000 0.029 0.000 1.047 257 A HN 0.430 nan 8.150 nan 0.000 0.487 258 S N 1.143 116.868 115.700 0.040 0.000 2.448 258 S HA 0.515 4.985 4.470 -0.000 0.000 0.320 258 S C -0.674 173.954 174.600 0.046 0.000 1.071 258 S CA -0.503 57.725 58.200 0.048 0.000 1.113 258 S CB 0.579 63.803 63.200 0.040 0.000 0.972 258 S HN 0.845 nan 8.310 nan 0.000 0.465 259 D N 1.316 121.749 120.400 0.055 0.000 3.225 259 D HA 0.394 5.034 4.640 -0.000 0.000 0.294 259 D C 1.372 177.706 176.300 0.055 0.000 1.306 259 D CA -0.494 53.537 54.000 0.052 0.000 1.019 259 D CB -0.461 40.371 40.800 0.053 0.000 1.344 259 D HN 0.327 nan 8.370 nan 0.000 0.615 260 G N -0.939 107.895 108.800 0.056 0.000 2.498 260 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 260 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 260 G C 1.156 176.096 174.900 0.066 0.000 1.119 260 G CA 0.375 45.508 45.100 0.054 0.000 0.766 260 G HN 0.329 nan 8.290 nan 0.000 0.552 261 R N -0.141 120.413 120.500 0.090 0.000 2.299 261 R HA 0.343 4.683 4.340 -0.000 0.000 0.197 261 R C 1.131 177.531 176.300 0.167 0.000 0.971 261 R CA 0.428 56.602 56.100 0.125 0.000 1.030 261 R CB 0.044 30.424 30.300 0.132 0.000 0.932 261 R HN 0.403 nan 8.270 nan 0.000 0.477 262 G N 1.037 109.908 108.800 0.119 0.000 2.381 262 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.672 262 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.672 262 G C -3.005 171.973 174.900 0.131 0.000 1.324 262 G CA -1.241 43.929 45.100 0.117 0.000 0.975 262 G HN -0.134 nan 8.290 nan 0.000 0.593 263 P HA 0.433 nan 4.420 nan 0.000 0.274 263 P C 1.145 178.517 177.300 0.120 0.000 1.237 263 P CA 0.684 63.841 63.100 0.095 0.000 0.793 263 P CB 1.152 32.893 31.700 0.068 0.000 0.977 264 A N 1.905 124.770 122.820 0.075 0.000 1.917 264 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 264 A C 2.263 179.880 177.584 0.056 0.000 1.182 264 A CA 2.159 54.230 52.037 0.056 0.000 0.633 264 A CB -1.470 17.551 19.000 0.035 0.000 0.819 264 A HN 0.731 nan 8.150 nan 0.000 0.448 265 E N -1.680 118.561 120.200 0.068 0.000 2.085 265 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 265 E C 1.875 178.530 176.600 0.092 0.000 0.994 265 E CA 1.583 58.021 56.400 0.064 0.000 0.801 265 E CB -0.369 29.369 29.700 0.063 0.000 0.743 265 E HN 0.715 nan 8.360 nan 0.000 0.453 266 Y N 1.503 121.804 120.300 0.002 0.000 2.145 266 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 266 Y C 2.133 178.033 175.900 0.001 0.000 1.145 266 Y CA 2.003 60.104 58.100 0.002 0.000 1.148 266 Y CB -0.179 38.284 38.460 0.005 0.000 0.981 266 Y HN -0.057 nan 8.280 nan 0.000 0.507 267 R N -0.985 119.444 120.500 -0.118 0.000 2.115 267 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 267 R C 2.182 178.380 176.300 -0.170 0.000 1.111 267 R CA 1.692 57.663 56.100 -0.215 0.000 0.976 267 R CB -0.630 29.637 30.300 -0.056 0.000 0.870 267 R HN 0.288 nan 8.270 nan 0.000 0.445 268 T N 1.143 115.641 114.554 -0.093 0.000 2.777 268 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 268 T C 1.684 176.325 174.700 -0.097 0.000 1.040 268 T CA 1.025 63.081 62.100 -0.073 0.000 1.141 268 T CB 0.025 68.871 68.868 -0.035 0.000 0.868 268 T HN 0.075 nan 8.240 nan 0.000 0.444 269 K N 0.912 121.250 120.400 -0.104 0.000 2.097 269 K HA 0.104 4.424 4.320 -0.000 0.000 0.206 269 K C 2.136 178.641 176.600 -0.159 0.000 1.049 269 K CA 0.869 57.097 56.287 -0.099 0.000 0.933 269 K CB -0.340 32.132 32.500 -0.047 0.000 0.717 269 K HN 0.331 nan 8.250 nan 0.000 0.442 270 M N 0.126 119.552 119.600 -0.290 0.000 2.319 270 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 270 M C 2.187 178.377 176.300 -0.184 0.000 1.068 270 M CA 0.904 56.026 55.300 -0.296 0.000 1.118 270 M CB -1.087 31.217 32.600 -0.494 0.000 1.395 270 M HN 0.042 nan 8.290 nan 0.000 0.435 271 A N 0.363 123.090 122.820 -0.156 0.000 1.902 271 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 271 A C 2.436 179.960 177.584 -0.101 0.000 1.181 271 A CA 1.928 53.895 52.037 -0.116 0.000 0.623 271 A CB -1.364 17.581 19.000 -0.093 0.000 0.818 271 A HN 0.489 nan 8.150 nan 0.000 0.443 272 G N -0.740 108.004 108.800 -0.092 0.000 2.408 272 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 272 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 272 G C 1.471 176.328 174.900 -0.072 0.000 1.150 272 G CA 1.201 46.256 45.100 -0.074 0.000 0.776 272 G HN 0.317 nan 8.290 nan 0.000 0.542 273 V N 1.201 121.067 119.914 -0.080 0.000 2.379 273 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 273 V C 2.916 178.967 176.094 -0.072 0.000 1.044 273 V CA 1.478 63.737 62.300 -0.067 0.000 1.036 273 V CB -0.302 31.483 31.823 -0.064 0.000 0.664 273 V HN 0.242 nan 8.190 nan 0.000 0.453 274 M N -0.611 118.934 119.600 -0.092 0.000 2.159 274 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 274 M C 2.196 178.436 176.300 -0.100 0.000 1.063 274 M CA 1.665 56.904 55.300 -0.102 0.000 1.110 274 M CB -1.259 31.262 32.600 -0.132 0.000 1.374 274 M HN 0.345 nan 8.290 nan 0.000 0.411 275 L N -0.041 121.126 121.223 -0.092 0.000 2.017 275 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 275 L C 2.694 179.526 176.870 -0.063 0.000 1.073 275 L CA 1.499 56.291 54.840 -0.079 0.000 0.745 275 L CB -0.247 41.770 42.059 -0.071 0.000 0.894 275 L HN 0.217 nan 8.230 nan 0.000 0.432 276 R N -0.511 119.954 120.500 -0.057 0.000 2.091 276 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 276 R C 2.371 178.643 176.300 -0.046 0.000 1.136 276 R CA 1.945 58.017 56.100 -0.047 0.000 0.959 276 R CB -0.274 30.001 30.300 -0.041 0.000 0.856 276 R HN 0.434 nan 8.270 nan 0.000 0.437 277 R N -0.166 120.303 120.500 -0.051 0.000 2.090 277 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 277 R C 2.299 178.567 176.300 -0.054 0.000 1.110 277 R CA 1.100 57.171 56.100 -0.048 0.000 0.973 277 R CB -0.223 30.050 30.300 -0.046 0.000 0.869 277 R HN 0.189 nan 8.270 nan 0.000 0.440 278 A N 0.798 123.580 122.820 -0.063 0.000 1.898 278 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 278 A C 2.327 179.881 177.584 -0.049 0.000 1.181 278 A CA 1.202 53.202 52.037 -0.061 0.000 0.620 278 A CB -0.468 18.485 19.000 -0.078 0.000 0.819 278 A HN 0.095 nan 8.150 nan 0.000 0.442 279 V N 0.178 120.066 119.914 -0.044 0.000 2.343 279 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 279 V C 2.535 178.604 176.094 -0.042 0.000 1.051 279 V CA 2.295 64.574 62.300 -0.035 0.000 1.036 279 V CB -0.699 31.105 31.823 -0.031 0.000 0.654 279 V HN 0.802 nan 8.190 nan 0.000 0.451 280 E N 0.273 120.447 120.200 -0.044 0.000 2.077 280 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 280 E C 2.452 179.016 176.600 -0.060 0.000 0.989 280 E CA 1.367 57.740 56.400 -0.045 0.000 0.800 280 E CB -0.056 29.620 29.700 -0.040 0.000 0.746 280 E HN 0.524 nan 8.360 nan 0.000 0.452 281 R N -0.080 120.377 120.500 -0.071 0.000 2.092 281 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 281 R C 2.434 178.645 176.300 -0.149 0.000 1.119 281 R CA 0.925 56.964 56.100 -0.102 0.000 0.970 281 R CB -0.267 29.973 30.300 -0.100 0.000 0.864 281 R HN 0.181 nan 8.270 nan 0.000 0.440 282 A N 1.762 124.505 122.820 -0.128 0.000 1.933 282 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 282 A C 2.107 179.630 177.584 -0.102 0.000 1.175 282 A CA 1.413 53.365 52.037 -0.141 0.000 0.628 282 A CB -0.352 18.617 19.000 -0.051 0.000 0.814 282 A HN 0.217 nan 8.150 nan 0.000 0.444 283 K N -0.207 120.153 120.400 -0.067 0.000 2.026 283 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 283 K C 2.145 178.709 176.600 -0.059 0.000 1.048 283 K CA 1.285 57.544 56.287 -0.047 0.000 0.929 283 K CB -0.353 32.126 32.500 -0.036 0.000 0.713 283 K HN 0.348 nan 8.250 nan 0.000 0.439 284 A N 1.312 124.087 122.820 -0.075 0.000 1.933 284 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 284 A C 2.092 179.621 177.584 -0.091 0.000 1.175 284 A CA 1.497 53.490 52.037 -0.074 0.000 0.628 284 A CB -0.407 18.548 19.000 -0.075 0.000 0.814 284 A HN 0.346 nan 8.150 nan 0.000 0.444 285 R N -0.316 120.098 120.500 -0.143 0.000 2.119 285 R HA 0.184 4.524 4.340 -0.000 0.000 0.222 285 R C 1.137 177.374 176.300 -0.105 0.000 1.088 285 R CA 0.406 56.403 56.100 -0.173 0.000 0.984 285 R CB -0.424 29.642 30.300 -0.390 0.000 0.884 285 R HN 0.464 nan 8.270 nan 0.000 0.447 286 A N 2.624 125.398 122.820 -0.076 0.000 2.565 286 A HA 0.053 4.373 4.320 -0.000 0.000 0.237 286 A C 0.217 177.792 177.584 -0.015 0.000 1.053 286 A CA 0.073 52.096 52.037 -0.023 0.000 0.755 286 A CB 0.155 19.153 19.000 -0.002 0.000 0.980 286 A HN 0.251 nan 8.150 nan 0.000 0.506 287 K N 0.000 120.401 120.400 0.002 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.289 56.287 0.004 0.000 0.838 287 K CB 0.000 32.503 32.500 0.005 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543