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 1n63_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 TASIGLTNVA 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 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 I N 3.843 124.420 120.570 0.012 0.000 2.312 2 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 2 I C -2.223 173.912 176.117 0.030 0.000 1.008 2 I CA -2.128 59.183 61.300 0.018 0.000 1.226 2 I CB 0.474 38.480 38.000 0.010 0.000 1.371 2 I HN 0.119 nan 8.210 nan 0.000 0.468 3 P HA 0.174 nan 4.420 nan 0.000 0.272 3 P C 0.292 177.645 177.300 0.088 0.000 1.240 3 P CA -0.220 62.928 63.100 0.079 0.000 0.791 3 P CB 0.646 32.429 31.700 0.138 0.000 0.978 4 G N 0.658 109.516 108.800 0.096 0.000 2.527 4 G HA2 0.244 4.204 3.960 -0.000 0.000 0.248 4 G HA3 0.244 4.204 3.960 -0.000 0.000 0.248 4 G C -0.151 174.841 174.900 0.154 0.000 1.231 4 G CA -0.289 44.864 45.100 0.088 0.000 0.838 4 G HN 0.456 nan 8.290 nan 0.000 0.570 5 S N -0.295 115.438 115.700 0.055 0.000 2.568 5 S HA 0.472 4.942 4.470 -0.000 0.000 0.282 5 S C -0.348 174.291 174.600 0.065 0.000 1.338 5 S CA 0.315 58.491 58.200 -0.041 0.000 1.045 5 S CB 0.141 63.289 63.200 -0.087 0.000 0.873 5 S HN 0.642 nan 8.310 nan 0.000 0.516 6 F N -1.175 118.747 119.950 -0.046 0.000 2.686 6 F HA 0.639 5.166 4.527 -0.000 0.000 0.311 6 F C -1.192 174.572 175.800 -0.060 0.000 1.128 6 F CA -1.464 56.494 58.000 -0.071 0.000 0.946 6 F CB 0.726 39.713 39.000 -0.022 0.000 1.336 6 F HN 0.218 nan 8.300 nan 0.000 0.457 7 D N 0.556 121.010 120.400 0.090 0.000 2.193 7 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 7 D C -1.624 174.878 176.300 0.337 0.000 1.034 7 D CA 0.105 54.154 54.000 0.082 0.000 0.902 7 D CB 1.737 42.580 40.800 0.072 0.000 1.182 7 D HN 0.656 nan 8.370 nan 0.000 0.436 8 Y N 1.682 121.968 120.300 -0.022 0.000 2.393 8 Y HA 0.333 4.883 4.550 -0.000 0.000 0.341 8 Y C -0.779 174.965 175.900 -0.259 0.000 0.988 8 Y CA -0.459 57.687 58.100 0.077 0.000 1.078 8 Y CB 1.108 39.654 38.460 0.142 0.000 1.203 8 Y HN 0.342 nan 8.280 nan 0.000 0.453 9 H N 5.562 124.417 119.070 -0.358 0.000 2.717 9 H HA 0.500 5.056 4.556 -0.000 0.000 0.366 9 H C -0.866 174.170 175.328 -0.486 0.000 1.132 9 H CA -1.091 54.777 56.048 -0.301 0.000 1.180 9 H CB 2.164 31.859 29.762 -0.112 0.000 1.678 9 H HN 0.615 nan 8.280 nan 0.000 0.537 10 R N 2.566 122.952 120.500 -0.191 0.000 2.564 10 R HA 0.238 4.578 4.340 -0.000 0.000 0.282 10 R C -2.598 173.675 176.300 -0.045 0.000 1.573 10 R CA -1.653 54.359 56.100 -0.147 0.000 1.588 10 R CB 1.184 31.423 30.300 -0.102 0.000 1.154 10 R HN 0.403 nan 8.270 nan 0.000 0.606 11 P HA 0.046 nan 4.420 nan 0.000 0.269 11 P C -0.235 177.057 177.300 -0.014 0.000 1.209 11 P CA -0.145 62.944 63.100 -0.018 0.000 0.776 11 P CB 1.186 32.869 31.700 -0.028 0.000 0.876 12 K N 0.017 120.411 120.400 -0.009 0.000 2.379 12 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 12 K C 0.841 177.437 176.600 -0.007 0.000 1.031 12 K CA 0.323 56.607 56.287 -0.005 0.000 1.037 12 K CB 0.246 32.745 32.500 -0.001 0.000 0.824 12 K HN 0.616 nan 8.250 nan 0.000 0.516 13 S N -1.192 114.501 115.700 -0.011 0.000 2.607 13 S HA 0.358 4.828 4.470 -0.000 0.000 0.273 13 S C 0.822 175.412 174.600 -0.016 0.000 1.148 13 S CA -0.891 57.302 58.200 -0.012 0.000 0.833 13 S CB 0.931 64.124 63.200 -0.012 0.000 1.130 13 S HN -0.027 nan 8.310 nan 0.000 0.470 14 I N 1.211 121.771 120.570 -0.016 0.000 2.118 14 I HA -0.208 3.962 4.170 -0.000 0.000 0.241 14 I C 2.951 179.055 176.117 -0.021 0.000 1.070 14 I CA 1.963 63.252 61.300 -0.019 0.000 1.327 14 I CB -0.812 37.177 38.000 -0.018 0.000 1.034 14 I HN 0.886 nan 8.210 nan 0.000 0.405 15 A N 0.413 123.222 122.820 -0.019 0.000 1.940 15 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 15 A C 1.876 179.444 177.584 -0.025 0.000 1.176 15 A CA 2.320 54.345 52.037 -0.021 0.000 0.631 15 A CB -0.645 18.344 19.000 -0.017 0.000 0.814 15 A HN 0.380 nan 8.150 nan 0.000 0.446 16 D N -0.189 120.196 120.400 -0.025 0.000 2.144 16 D HA 0.056 4.696 4.640 -0.000 0.000 0.200 16 D C 2.203 178.477 176.300 -0.043 0.000 0.978 16 D CA 1.338 55.320 54.000 -0.030 0.000 0.833 16 D CB -0.333 40.454 40.800 -0.023 0.000 0.961 16 D HN 0.426 nan 8.370 nan 0.000 0.470 17 A N 0.387 123.184 122.820 -0.040 0.000 1.873 17 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 17 A C 2.441 179.992 177.584 -0.055 0.000 1.186 17 A CA 1.143 53.150 52.037 -0.049 0.000 0.616 17 A CB -0.817 18.161 19.000 -0.037 0.000 0.823 17 A HN 0.130 nan 8.150 nan 0.000 0.442 18 V N 0.012 119.900 119.914 -0.042 0.000 2.287 18 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 18 V C 3.073 179.137 176.094 -0.049 0.000 1.053 18 V CA 2.026 64.302 62.300 -0.040 0.000 1.027 18 V CB -1.259 30.546 31.823 -0.029 0.000 0.646 18 V HN 0.624 nan 8.190 nan 0.000 0.447 19 A N -0.565 122.225 122.820 -0.050 0.000 1.940 19 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 19 A C 2.151 179.686 177.584 -0.081 0.000 1.176 19 A CA 2.044 54.048 52.037 -0.055 0.000 0.631 19 A CB -0.535 18.437 19.000 -0.046 0.000 0.814 19 A HN 0.427 nan 8.150 nan 0.000 0.446 20 L N -0.473 120.687 121.223 -0.105 0.000 2.072 20 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 20 L C 2.319 179.085 176.870 -0.173 0.000 1.079 20 L CA 1.455 56.192 54.840 -0.171 0.000 0.752 20 L CB -0.575 41.358 42.059 -0.210 0.000 0.906 20 L HN 0.402 nan 8.230 nan 0.000 0.436 21 L N -1.563 119.587 121.223 -0.122 0.000 2.141 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 21 L C 2.202 179.026 176.870 -0.077 0.000 1.094 21 L CA 1.325 56.109 54.840 -0.094 0.000 0.763 21 L CB -0.843 41.181 42.059 -0.059 0.000 0.908 21 L HN 0.252 nan 8.230 nan 0.000 0.437 22 T N -0.742 113.770 114.554 -0.070 0.000 2.812 22 T HA -0.190 4.160 4.350 -0.000 0.000 0.264 22 T C 1.919 176.582 174.700 -0.062 0.000 1.042 22 T CA 1.142 63.209 62.100 -0.054 0.000 1.140 22 T CB -0.035 68.807 68.868 -0.044 0.000 0.870 22 T HN 0.239 nan 8.240 nan 0.000 0.445 23 K N 0.857 121.207 120.400 -0.083 0.000 2.032 23 K HA -0.011 4.309 4.320 -0.000 0.000 0.209 23 K C 1.981 178.518 176.600 -0.105 0.000 1.048 23 K CA 1.228 57.461 56.287 -0.090 0.000 0.927 23 K CB -0.227 32.209 32.500 -0.107 0.000 0.712 23 K HN 0.297 nan 8.250 nan 0.000 0.441 24 L N 0.224 121.355 121.223 -0.152 0.000 2.509 24 L HA 0.127 4.467 4.340 -0.000 0.000 0.222 24 L C 1.224 178.048 176.870 -0.077 0.000 1.123 24 L CA 0.205 54.933 54.840 -0.188 0.000 0.856 24 L CB -0.311 41.526 42.059 -0.369 0.000 0.985 24 L HN 0.564 nan 8.230 nan 0.000 0.456 25 G N 1.057 109.825 108.800 -0.053 0.000 2.601 25 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 25 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 25 G C 0.593 175.496 174.900 0.005 0.000 1.289 25 G CA 0.260 45.350 45.100 -0.016 0.000 0.920 25 G HN 0.355 nan 8.290 nan 0.000 0.571 26 E N 0.514 120.727 120.200 0.020 0.000 2.418 26 E HA -0.019 4.331 4.350 -0.000 0.000 0.197 26 E C 1.423 178.051 176.600 0.047 0.000 1.026 26 E CA 0.904 57.321 56.400 0.028 0.000 0.862 26 E CB -0.022 29.695 29.700 0.027 0.000 0.799 26 E HN 0.510 nan 8.360 nan 0.000 0.518 27 D N 1.204 121.648 120.400 0.073 0.000 2.350 27 D HA 0.004 4.644 4.640 -0.000 0.000 0.216 27 D C 0.258 176.657 176.300 0.165 0.000 0.968 27 D CA 0.419 54.492 54.000 0.121 0.000 0.894 27 D CB 0.183 41.094 40.800 0.184 0.000 0.909 27 D HN 0.101 nan 8.370 nan 0.000 0.520 28 A N 0.478 123.367 122.820 0.115 0.000 2.304 28 A HA 0.636 4.956 4.320 -0.000 0.000 0.323 28 A C -0.029 177.580 177.584 0.042 0.000 1.195 28 A CA -0.569 51.527 52.037 0.099 0.000 0.826 28 A CB 1.089 20.093 19.000 0.007 0.000 1.184 28 A HN -0.065 nan 8.150 nan 0.000 0.496 29 R N 2.422 122.944 120.500 0.036 0.000 2.637 29 R HA 0.518 4.858 4.340 -0.000 0.000 0.291 29 R C -2.897 173.407 176.300 0.007 0.000 0.963 29 R CA -1.976 54.132 56.100 0.012 0.000 0.901 29 R CB 1.740 32.039 30.300 -0.002 0.000 1.160 29 R HN 0.426 nan 8.270 nan 0.000 0.457 30 P HA 0.029 nan 4.420 nan 0.000 0.271 30 P C -1.051 176.257 177.300 0.013 0.000 1.216 30 P CA -0.359 62.745 63.100 0.005 0.000 0.771 30 P CB 0.571 32.275 31.700 0.006 0.000 0.864 31 L N 2.915 124.150 121.223 0.020 0.000 2.298 31 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 31 L C 0.222 177.122 176.870 0.051 0.000 1.013 31 L CA -0.376 54.487 54.840 0.038 0.000 0.824 31 L CB 0.779 42.873 42.059 0.058 0.000 1.221 31 L HN 0.481 nan 8.230 nan 0.000 0.418 32 A N 3.760 126.615 122.820 0.057 0.000 3.259 32 A HA 0.563 4.883 4.320 -0.000 0.000 0.203 32 A C 1.400 179.035 177.584 0.086 0.000 2.011 32 A CA 0.458 52.530 52.037 0.058 0.000 1.833 32 A CB -1.117 17.909 19.000 0.042 0.000 1.287 32 A HN 0.769 nan 8.150 nan 0.000 0.371 33 G N -1.507 107.351 108.800 0.096 0.000 2.598 33 G HA2 0.338 4.298 3.960 -0.000 0.000 0.215 33 G HA3 0.338 4.298 3.960 -0.000 0.000 0.215 33 G C 1.262 176.326 174.900 0.272 0.000 1.131 33 G CA 0.992 46.175 45.100 0.137 0.000 0.785 33 G HN 2.077 nan 8.290 nan 0.000 0.539 34 G N -0.593 108.326 108.800 0.198 0.000 2.168 34 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 34 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 34 G C 0.720 175.692 174.900 0.119 0.000 0.977 34 G CA 0.897 46.083 45.100 0.143 0.000 0.659 34 G HN 0.605 nan 8.290 nan 0.000 0.533 35 H N -0.240 118.866 119.070 0.060 0.000 2.539 35 H HA 0.466 5.022 4.556 -0.000 0.000 0.269 35 H C 2.264 177.646 175.328 0.091 0.000 0.980 35 H CA 1.152 57.242 56.048 0.070 0.000 1.152 35 H CB 0.620 30.423 29.762 0.068 0.000 1.407 35 H HN 0.382 nan 8.280 nan 0.000 0.564 36 S N -0.803 114.990 115.700 0.156 0.000 2.613 36 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 36 S C 1.709 176.353 174.600 0.074 0.000 1.073 36 S CA -0.135 58.145 58.200 0.134 0.000 0.899 36 S CB 0.317 63.617 63.200 0.166 0.000 0.818 36 S HN 0.193 nan 8.310 nan 0.000 0.484 37 L N 2.606 123.861 121.223 0.053 0.000 2.044 37 L HA 0.216 4.556 4.340 -0.000 0.000 0.205 37 L C 1.775 178.631 176.870 -0.023 0.000 1.075 37 L CA 1.682 56.529 54.840 0.011 0.000 0.747 37 L CB -0.606 41.456 42.059 0.005 0.000 0.903 37 L HN 0.261 nan 8.230 nan 0.000 0.435 38 I N -0.090 120.457 120.570 -0.037 0.000 2.286 38 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 38 I C -0.414 175.676 176.117 -0.045 0.000 1.115 38 I CA 0.968 62.233 61.300 -0.058 0.000 1.392 38 I CB -1.510 36.441 38.000 -0.081 0.000 1.065 38 I HN 0.261 nan 8.210 nan 0.000 0.418 39 P HA -0.168 nan 4.420 nan 0.000 0.216 39 P C 1.830 179.128 177.300 -0.004 0.000 1.150 39 P CA 1.484 64.576 63.100 -0.014 0.000 0.837 39 P CB -0.183 31.524 31.700 0.013 0.000 0.786 40 I N -5.700 114.865 120.570 -0.008 0.000 2.928 40 I HA -0.011 4.159 4.170 -0.000 0.000 0.266 40 I C 1.922 178.024 176.117 -0.026 0.000 1.234 40 I CA 1.199 62.486 61.300 -0.021 0.000 1.483 40 I CB -0.723 37.250 38.000 -0.045 0.000 1.097 40 I HN -0.157 nan 8.210 nan 0.000 0.455 41 M N 1.203 120.787 119.600 -0.026 0.000 2.200 41 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 41 M C 2.186 178.487 176.300 0.002 0.000 1.066 41 M CA 1.694 56.983 55.300 -0.018 0.000 1.127 41 M CB -0.214 32.365 32.600 -0.036 0.000 1.379 41 M HN 0.124 nan 8.290 nan 0.000 0.420 42 K N -0.084 120.317 120.400 0.001 0.000 2.147 42 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 42 K C 1.766 178.371 176.600 0.007 0.000 1.049 42 K CA 1.804 58.096 56.287 0.008 0.000 0.936 42 K CB -0.322 32.179 32.500 0.002 0.000 0.722 42 K HN 0.447 nan 8.250 nan 0.000 0.446 43 T N -1.590 112.965 114.554 0.002 0.000 3.129 43 T HA 0.111 4.461 4.350 -0.000 0.000 0.251 43 T C 0.381 175.080 174.700 -0.002 0.000 1.117 43 T CA -0.357 61.744 62.100 0.002 0.000 1.034 43 T CB 0.065 68.933 68.868 0.000 0.000 0.968 43 T HN 0.096 nan 8.240 nan 0.000 0.526 44 R N -0.562 119.938 120.500 -0.001 0.000 3.758 44 R HA -0.133 4.207 4.340 -0.000 0.000 0.299 44 R C 0.526 176.819 176.300 -0.013 0.000 1.182 44 R CA 0.512 56.611 56.100 -0.001 0.000 0.809 44 R CB -2.508 27.794 30.300 0.004 0.000 1.249 44 R HN 0.359 nan 8.270 nan 0.000 0.497 45 L N 0.015 121.224 121.223 -0.024 0.000 2.056 45 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 45 L C 1.370 178.210 176.870 -0.049 0.000 1.078 45 L CA 2.271 57.086 54.840 -0.042 0.000 0.749 45 L CB -0.411 41.612 42.059 -0.060 0.000 0.901 45 L HN 0.358 nan 8.230 nan 0.000 0.433 46 A N -1.408 121.385 122.820 -0.045 0.000 2.304 46 A HA 0.595 4.915 4.320 -0.000 0.000 0.323 46 A C 0.043 177.614 177.584 -0.020 0.000 1.195 46 A CA 0.045 52.057 52.037 -0.041 0.000 0.826 46 A CB 0.351 19.319 19.000 -0.053 0.000 1.184 46 A HN 0.295 nan 8.150 nan 0.000 0.496 47 T N 0.855 115.403 114.554 -0.009 0.000 3.585 47 T HA 0.466 4.816 4.350 -0.000 0.000 0.252 47 T C -2.454 172.257 174.700 0.020 0.000 1.382 47 T CA -1.137 60.970 62.100 0.012 0.000 1.584 47 T CB 0.033 68.911 68.868 0.017 0.000 0.892 47 T HN 0.507 nan 8.240 nan 0.000 0.671 48 P HA 0.299 nan 4.420 nan 0.000 0.269 48 P C 0.362 177.693 177.300 0.052 0.000 1.209 48 P CA -0.130 62.982 63.100 0.021 0.000 0.776 48 P CB 1.287 32.975 31.700 -0.021 0.000 0.876 49 E N 0.266 120.497 120.200 0.052 0.000 2.385 49 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 49 E C 0.243 176.690 176.600 -0.255 0.000 1.013 49 E CA 0.892 57.260 56.400 -0.054 0.000 0.866 49 E CB 0.108 29.764 29.700 -0.074 0.000 0.832 49 E HN 0.571 nan 8.360 nan 0.000 0.500 50 H N -0.545 118.635 119.070 0.184 0.000 2.771 50 H HA 0.392 4.948 4.556 -0.000 0.000 0.361 50 H C -0.433 174.981 175.328 0.143 0.000 1.108 50 H CA -0.548 55.652 56.048 0.253 0.000 1.201 50 H CB 1.760 31.641 29.762 0.199 0.000 1.681 50 H HN -0.118 nan 8.280 nan 0.000 0.534 51 L N 2.770 124.172 121.223 0.298 0.000 2.313 51 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 51 L C -0.141 176.839 176.870 0.183 0.000 1.013 51 L CA -1.052 53.863 54.840 0.125 0.000 0.816 51 L CB 2.005 44.047 42.059 -0.030 0.000 1.236 51 L HN 0.268 nan 8.230 nan 0.000 0.419 52 V N 2.118 122.075 119.914 0.072 0.000 2.270 52 V HA 0.132 4.252 4.120 -0.000 0.000 0.263 52 V C -0.020 176.058 176.094 -0.027 0.000 1.066 52 V CA -0.530 61.776 62.300 0.010 0.000 0.857 52 V CB 0.977 32.777 31.823 -0.039 0.000 1.099 52 V HN 0.610 nan 8.190 nan 0.000 0.476 53 D N 3.705 124.047 120.400 -0.096 0.000 2.348 53 D HA 0.182 4.822 4.640 -0.000 0.000 0.253 53 D C 0.825 177.107 176.300 -0.030 0.000 1.161 53 D CA -0.024 53.951 54.000 -0.042 0.000 0.876 53 D CB 1.624 42.385 40.800 -0.065 0.000 1.160 53 D HN 0.418 nan 8.370 nan 0.000 0.459 54 L N 4.188 125.415 121.223 0.006 0.000 2.592 54 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 54 L C 2.311 179.189 176.870 0.014 0.000 1.127 54 L CA -0.131 54.711 54.840 0.003 0.000 0.884 54 L CB -0.200 41.861 42.059 0.004 0.000 1.065 54 L HN 0.403 nan 8.230 nan 0.000 0.457 55 R N -0.503 120.016 120.500 0.032 0.000 2.152 55 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 55 R C 0.653 176.971 176.300 0.030 0.000 1.117 55 R CA 1.423 57.548 56.100 0.042 0.000 0.981 55 R CB -0.309 30.034 30.300 0.071 0.000 0.870 55 R HN 0.197 nan 8.270 nan 0.000 0.451 56 D N 0.852 121.265 120.400 0.021 0.000 2.340 56 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 56 D C 0.130 176.435 176.300 0.008 0.000 1.039 56 D CA 0.384 54.394 54.000 0.017 0.000 0.866 56 D CB 0.225 41.034 40.800 0.015 0.000 0.913 56 D HN 0.314 nan 8.370 nan 0.000 0.523 57 I N 0.905 121.478 120.570 0.005 0.000 2.276 57 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 57 I C 1.752 177.869 176.117 0.000 0.000 1.109 57 I CA -0.459 60.840 61.300 -0.001 0.000 1.229 57 I CB 1.363 39.360 38.000 -0.006 0.000 1.452 57 I HN -0.132 nan 8.210 nan 0.000 0.497 58 G N 3.485 112.285 108.800 0.001 0.000 2.448 58 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 58 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 58 G C 1.129 176.027 174.900 -0.004 0.000 1.127 58 G CA 0.360 45.461 45.100 0.001 0.000 0.766 58 G HN 0.491 nan 8.290 nan 0.000 0.552 59 D N 0.322 120.718 120.400 -0.007 0.000 2.265 59 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 59 D C 2.319 178.612 176.300 -0.013 0.000 0.977 59 D CA 0.472 54.465 54.000 -0.011 0.000 0.871 59 D CB -0.022 40.770 40.800 -0.013 0.000 0.925 59 D HN 0.320 nan 8.370 nan 0.000 0.485 60 L N -0.095 121.121 121.223 -0.010 0.000 2.558 60 L HA 0.057 4.397 4.340 -0.000 0.000 0.225 60 L C 0.253 177.116 176.870 -0.012 0.000 1.128 60 L CA 0.032 54.864 54.840 -0.014 0.000 0.868 60 L CB 0.569 42.620 42.059 -0.013 0.000 1.006 60 L HN -0.225 nan 8.230 nan 0.000 0.454 61 V N 0.161 120.072 119.914 -0.006 0.000 2.370 61 V HA 0.837 4.957 4.120 -0.000 0.000 0.283 61 V C 0.328 176.418 176.094 -0.006 0.000 1.023 61 V CA -0.417 61.882 62.300 -0.002 0.000 0.857 61 V CB 1.044 32.871 31.823 0.008 0.000 0.985 61 V HN 0.282 nan 8.190 nan 0.000 0.443 62 G N 4.384 113.180 108.800 -0.007 0.000 2.340 62 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 62 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 62 G C -1.772 173.121 174.900 -0.011 0.000 1.488 62 G CA -0.803 44.290 45.100 -0.012 0.000 0.878 62 G HN 0.551 nan 8.290 nan 0.000 0.618 63 I N 0.768 121.326 120.570 -0.019 0.000 2.439 63 I HA 0.548 4.718 4.170 -0.000 0.000 0.283 63 I C 0.106 176.176 176.117 -0.079 0.000 1.023 63 I CA -0.616 60.679 61.300 -0.009 0.000 1.100 63 I CB 1.999 40.025 38.000 0.042 0.000 1.238 63 I HN 0.460 nan 8.210 nan 0.000 0.445 64 R N 4.933 125.390 120.500 -0.072 0.000 2.621 64 R HA 0.382 4.722 4.340 -0.000 0.000 0.292 64 R C -0.746 175.484 176.300 -0.116 0.000 0.969 64 R CA -0.641 55.384 56.100 -0.126 0.000 0.887 64 R CB 2.079 32.334 30.300 -0.074 0.000 1.180 64 R HN 0.622 nan 8.270 nan 0.000 0.450 65 E N 3.143 123.221 120.200 -0.203 0.000 2.194 65 E HA 0.079 4.429 4.350 -0.000 0.000 0.284 65 E C -1.260 175.315 176.600 -0.043 0.000 1.035 65 E CA -0.198 56.151 56.400 -0.085 0.000 0.836 65 E CB 1.068 30.657 29.700 -0.185 0.000 1.070 65 E HN 0.532 nan 8.360 nan 0.000 0.401 66 E N 3.982 124.181 120.200 -0.001 0.000 2.294 66 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 66 E C 0.059 176.662 176.600 0.005 0.000 0.896 66 E CA 0.071 56.467 56.400 -0.007 0.000 0.802 66 E CB 0.990 30.683 29.700 -0.013 0.000 1.267 66 E HN 0.853 nan 8.360 nan 0.000 0.406 67 G N 2.981 111.783 108.800 0.003 0.000 2.583 67 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.292 67 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.292 67 G C 0.733 175.641 174.900 0.014 0.000 1.203 67 G CA 0.621 45.724 45.100 0.005 0.000 0.987 67 G HN 0.798 nan 8.290 nan 0.000 0.554 68 T N -1.107 113.453 114.554 0.009 0.000 3.188 68 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 68 T C 0.182 174.889 174.700 0.011 0.000 1.077 68 T CA 1.071 63.177 62.100 0.010 0.000 0.967 68 T CB 0.080 68.947 68.868 -0.001 0.000 1.006 68 T HN 0.549 nan 8.240 nan 0.000 0.552 69 D N 0.865 121.277 120.400 0.019 0.000 2.340 69 D HA 0.529 5.169 4.640 -0.000 0.000 0.243 69 D C -0.671 175.665 176.300 0.060 0.000 0.988 69 D CA -0.586 53.428 54.000 0.022 0.000 0.959 69 D CB 2.423 43.227 40.800 0.008 0.000 1.226 69 D HN 0.003 nan 8.370 nan 0.000 0.509 70 V N 1.073 121.028 119.914 0.069 0.000 2.435 70 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 70 V C 0.019 176.147 176.094 0.057 0.000 1.030 70 V CA -0.712 61.656 62.300 0.113 0.000 0.881 70 V CB 1.825 33.762 31.823 0.188 0.000 0.983 70 V HN 0.259 nan 8.190 nan 0.000 0.445 71 V N 6.468 126.405 119.914 0.038 0.000 2.384 71 V HA 0.513 4.633 4.120 -0.000 0.000 0.287 71 V C -0.224 175.876 176.094 0.010 0.000 1.020 71 V CA -0.363 61.946 62.300 0.015 0.000 0.850 71 V CB 1.556 33.378 31.823 -0.001 0.000 0.987 71 V HN 0.663 nan 8.190 nan 0.000 0.436 72 I N 4.030 124.604 120.570 0.006 0.000 2.382 72 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 72 I C 1.052 177.156 176.117 -0.021 0.000 1.002 72 I CA -0.457 60.842 61.300 -0.002 0.000 1.135 72 I CB 1.682 39.683 38.000 0.002 0.000 1.288 72 I HN 0.710 nan 8.210 nan 0.000 0.448 73 G N 3.573 112.360 108.800 -0.021 0.000 2.491 73 G HA2 0.252 4.212 3.960 -0.000 0.000 0.238 73 G HA3 0.252 4.212 3.960 -0.000 0.000 0.238 73 G C 1.001 175.878 174.900 -0.039 0.000 1.277 73 G CA 0.122 45.205 45.100 -0.028 0.000 0.851 73 G HN 0.864 nan 8.290 nan 0.000 0.573 74 A N 2.567 125.356 122.820 -0.052 0.000 2.019 74 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 74 A C 2.073 179.631 177.584 -0.042 0.000 1.164 74 A CA 1.100 53.096 52.037 -0.069 0.000 0.644 74 A CB -0.131 18.820 19.000 -0.081 0.000 0.805 74 A HN 0.531 nan 8.150 nan 0.000 0.449 75 M N 0.644 120.230 119.600 -0.023 0.000 2.505 75 M HA 0.067 4.547 4.480 -0.000 0.000 0.230 75 M C -0.078 176.223 176.300 0.002 0.000 1.153 75 M CA 0.419 55.715 55.300 -0.005 0.000 0.997 75 M CB -0.913 31.689 32.600 0.003 0.000 1.606 75 M HN 0.152 nan 8.290 nan 0.000 0.481 76 T N 2.474 117.025 114.554 -0.005 0.000 2.834 76 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 76 T C 0.926 175.630 174.700 0.007 0.000 0.966 76 T CA 0.014 62.117 62.100 0.004 0.000 1.141 76 T CB 0.544 69.411 68.868 -0.002 0.000 0.905 76 T HN 0.453 nan 8.240 nan 0.000 0.535 77 T N 2.166 116.735 114.554 0.025 0.000 2.882 77 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 77 T C 1.445 176.152 174.700 0.011 0.000 1.014 77 T CA -1.004 61.112 62.100 0.026 0.000 1.049 77 T CB 0.952 69.856 68.868 0.060 0.000 1.001 77 T HN 0.399 nan 8.240 nan 0.000 0.525 78 Q N 0.732 120.526 119.800 -0.009 0.000 2.112 78 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 78 Q C 1.997 177.969 176.000 -0.047 0.000 0.987 78 Q CA 2.382 58.163 55.803 -0.036 0.000 0.858 78 Q CB -0.880 27.829 28.738 -0.050 0.000 0.905 78 Q HN 1.029 nan 8.270 nan 0.000 0.420 79 H N 0.582 119.566 119.070 -0.143 0.000 2.319 79 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 79 H C 1.891 177.156 175.328 -0.105 0.000 1.092 79 H CA 2.184 58.113 56.048 -0.198 0.000 1.302 79 H CB -0.034 29.522 29.762 -0.344 0.000 1.373 79 H HN 0.273 nan 8.280 nan 0.000 0.497 80 A N 0.650 123.488 122.820 0.030 0.000 1.902 80 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 80 A C 2.530 180.081 177.584 -0.055 0.000 1.181 80 A CA 1.521 53.560 52.037 0.002 0.000 0.623 80 A CB -0.848 18.186 19.000 0.056 0.000 0.818 80 A HN 0.493 nan 8.150 nan 0.000 0.443 81 L N -0.670 120.521 121.223 -0.054 0.000 2.012 81 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 81 L C 2.495 179.309 176.870 -0.093 0.000 1.073 81 L CA 1.492 56.298 54.840 -0.058 0.000 0.748 81 L CB -0.615 41.409 42.059 -0.058 0.000 0.891 81 L HN 0.371 nan 8.230 nan 0.000 0.431 82 I N -0.054 120.430 120.570 -0.144 0.000 2.226 82 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 82 I C 2.412 178.426 176.117 -0.172 0.000 1.100 82 I CA 1.493 62.693 61.300 -0.167 0.000 1.374 82 I CB -0.682 37.190 38.000 -0.213 0.000 1.057 82 I HN 0.272 nan 8.210 nan 0.000 0.413 83 G N -0.561 108.108 108.800 -0.219 0.000 2.744 83 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.211 83 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.211 83 G C 0.801 175.659 174.900 -0.072 0.000 1.143 83 G CA 0.020 45.020 45.100 -0.167 0.000 0.788 83 G HN 0.288 nan 8.290 nan 0.000 0.534 84 S N 0.757 116.428 115.700 -0.047 0.000 2.430 84 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 84 S C 1.109 175.717 174.600 0.014 0.000 1.186 84 S CA -0.594 57.613 58.200 0.012 0.000 1.060 84 S CB 0.411 63.637 63.200 0.043 0.000 0.966 84 S HN 0.220 nan 8.310 nan 0.000 0.501 85 D N 4.132 124.553 120.400 0.034 0.000 2.123 85 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 85 D C 1.335 177.664 176.300 0.048 0.000 0.992 85 D CA 1.250 55.268 54.000 0.030 0.000 0.833 85 D CB -0.265 40.562 40.800 0.045 0.000 0.954 85 D HN 0.734 nan 8.370 nan 0.000 0.455 86 F N 1.387 121.317 119.950 -0.033 0.000 2.102 86 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 86 F C 2.184 177.961 175.800 -0.038 0.000 1.105 86 F CA 1.159 59.141 58.000 -0.030 0.000 1.239 86 F CB -0.347 38.638 39.000 -0.025 0.000 0.991 86 F HN -0.124 nan 8.300 nan 0.000 0.474 87 L N 0.004 121.175 121.223 -0.088 0.000 2.131 87 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 87 L C 2.772 179.506 176.870 -0.227 0.000 1.092 87 L CA 1.035 55.749 54.840 -0.209 0.000 0.759 87 L CB -1.183 40.839 42.059 -0.062 0.000 0.903 87 L HN 0.283 nan 8.230 nan 0.000 0.435 88 A N -0.007 122.718 122.820 -0.158 0.000 1.972 88 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 88 A C 2.512 179.981 177.584 -0.191 0.000 1.169 88 A CA 1.654 53.599 52.037 -0.153 0.000 0.635 88 A CB -0.494 18.450 19.000 -0.093 0.000 0.810 88 A HN 0.405 nan 8.150 nan 0.000 0.446 89 A N -0.529 122.164 122.820 -0.211 0.000 1.872 89 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 89 A C 2.136 179.572 177.584 -0.246 0.000 1.187 89 A CA 1.559 53.473 52.037 -0.204 0.000 0.614 89 A CB -0.209 18.686 19.000 -0.175 0.000 0.826 89 A HN 0.445 nan 8.150 nan 0.000 0.442 90 K N -1.651 118.520 120.400 -0.381 0.000 2.308 90 K HA 0.356 4.676 4.320 -0.000 0.000 0.197 90 K C -0.366 176.126 176.600 -0.179 0.000 1.049 90 K CA 0.354 56.452 56.287 -0.317 0.000 0.991 90 K CB 0.362 32.516 32.500 -0.578 0.000 0.836 90 K HN 0.329 nan 8.250 nan 0.000 0.500 91 L N 2.234 123.320 121.223 -0.228 0.000 2.511 91 L HA 0.193 4.533 4.340 -0.000 0.000 0.252 91 L C -2.110 174.619 176.870 -0.233 0.000 1.542 91 L CA -1.072 53.671 54.840 -0.161 0.000 0.822 91 L CB 1.797 43.771 42.059 -0.142 0.000 1.050 91 L HN -0.123 nan 8.230 nan 0.000 0.516 92 P HA -0.143 nan 4.420 nan 0.000 0.223 92 P C 1.566 178.617 177.300 -0.416 0.000 1.151 92 P CA 0.998 63.793 63.100 -0.508 0.000 0.787 92 P CB 0.704 31.863 31.700 -0.902 0.000 0.788 93 I N -0.610 119.750 120.570 -0.350 0.000 2.567 93 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 93 I C 2.117 178.217 176.117 -0.029 0.000 1.184 93 I CA 0.863 62.156 61.300 -0.013 0.000 1.451 93 I CB -0.140 37.940 38.000 0.133 0.000 1.089 93 I HN -0.191 nan 8.210 nan 0.000 0.441 94 I N 0.302 120.822 120.570 -0.084 0.000 2.163 94 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 94 I C 2.690 178.753 176.117 -0.090 0.000 1.081 94 I CA 1.157 62.406 61.300 -0.085 0.000 1.353 94 I CB -0.562 37.391 38.000 -0.078 0.000 1.054 94 I HN 0.215 nan 8.210 nan 0.000 0.407 95 R N 1.332 121.779 120.500 -0.087 0.000 2.096 95 R HA -0.275 4.065 4.340 -0.000 0.000 0.240 95 R C 2.242 178.511 176.300 -0.052 0.000 1.139 95 R CA 2.288 58.342 56.100 -0.077 0.000 0.952 95 R CB -0.309 29.945 30.300 -0.077 0.000 0.854 95 R HN 0.374 nan 8.270 nan 0.000 0.436 96 E N -0.706 119.487 120.200 -0.011 0.000 2.058 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 96 E C 1.552 178.152 176.600 0.001 0.000 0.997 96 E CA 2.136 58.562 56.400 0.043 0.000 0.801 96 E CB -0.019 29.771 29.700 0.149 0.000 0.746 96 E HN 0.391 nan 8.360 nan 0.000 0.450 97 T N -0.126 114.372 114.554 -0.093 0.000 2.737 97 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 97 T C 2.079 176.640 174.700 -0.232 0.000 1.038 97 T CA 1.270 63.169 62.100 -0.334 0.000 1.144 97 T CB -0.244 68.281 68.868 -0.571 0.000 0.866 97 T HN 0.088 nan 8.240 nan 0.000 0.434 98 S N 1.480 117.086 115.700 -0.156 0.000 2.382 98 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 98 S C 1.905 176.451 174.600 -0.089 0.000 1.027 98 S CA 0.806 58.935 58.200 -0.119 0.000 0.991 98 S CB -0.456 62.683 63.200 -0.103 0.000 0.823 98 S HN 0.358 nan 8.310 nan 0.000 0.469 99 L N 0.771 121.952 121.223 -0.070 0.000 2.549 99 L HA 0.071 4.411 4.340 -0.000 0.000 0.229 99 L C 1.274 178.129 176.870 -0.026 0.000 1.158 99 L CA 0.604 55.415 54.840 -0.047 0.000 0.842 99 L CB -0.264 41.776 42.059 -0.032 0.000 0.952 99 L HN 0.280 nan 8.230 nan 0.000 0.452 100 L N -0.641 120.568 121.223 -0.024 0.000 2.667 100 L HA 0.223 4.563 4.340 -0.000 0.000 0.232 100 L C 0.376 177.239 176.870 -0.013 0.000 1.138 100 L CA -0.124 54.722 54.840 0.011 0.000 0.921 100 L CB 0.391 42.504 42.059 0.089 0.000 1.180 100 L HN 0.098 nan 8.230 nan 0.000 0.487 101 I N 0.354 120.896 120.570 -0.047 0.000 2.331 101 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 101 I C 1.109 177.193 176.117 -0.056 0.000 0.998 101 I CA -0.204 61.065 61.300 -0.052 0.000 1.267 101 I CB 1.247 39.214 38.000 -0.055 0.000 1.386 101 I HN 0.220 nan 8.210 nan 0.000 0.476 102 A N 5.758 128.530 122.820 -0.080 0.000 5.479 102 A HA -0.294 4.026 4.320 -0.000 0.000 0.301 102 A C -0.175 177.384 177.584 -0.042 0.000 1.961 102 A CA 1.573 53.568 52.037 -0.070 0.000 0.716 102 A CB -1.217 17.761 19.000 -0.037 0.000 1.266 102 A HN 0.979 nan 8.150 nan 0.000 0.372 103 D N -2.952 117.435 120.400 -0.022 0.000 2.677 103 D HA 0.622 5.262 4.640 -0.000 0.000 0.298 103 D C -2.364 173.933 176.300 -0.005 0.000 1.250 103 D CA -0.555 53.440 54.000 -0.007 0.000 0.888 103 D CB 0.251 41.056 40.800 0.010 0.000 1.397 103 D HN 0.128 nan 8.370 nan 0.000 0.461 104 P HA -0.121 nan 4.420 nan 0.000 0.215 104 P C 1.153 178.491 177.300 0.064 0.000 1.157 104 P CA 1.765 64.868 63.100 0.005 0.000 0.868 104 P CB 0.176 31.910 31.700 0.056 0.000 0.788 105 Q N -0.706 119.166 119.800 0.119 0.000 2.050 105 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 105 Q C 2.139 178.166 176.000 0.045 0.000 0.980 105 Q CA 1.425 57.321 55.803 0.155 0.000 0.840 105 Q CB -1.007 27.805 28.738 0.124 0.000 0.898 105 Q HN 0.249 nan 8.270 nan 0.000 0.424 106 I N 0.104 120.674 120.570 -0.000 0.000 2.286 106 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 106 I C 2.131 178.153 176.117 -0.158 0.000 1.115 106 I CA 1.176 62.399 61.300 -0.129 0.000 1.392 106 I CB -0.190 37.822 38.000 0.020 0.000 1.065 106 I HN 0.110 nan 8.210 nan 0.000 0.418 107 R N -0.602 119.849 120.500 -0.081 0.000 2.189 107 R HA -0.135 4.205 4.340 -0.000 0.000 0.223 107 R C 2.139 178.393 176.300 -0.077 0.000 1.092 107 R CA 1.024 57.072 56.100 -0.087 0.000 0.989 107 R CB -0.295 29.947 30.300 -0.097 0.000 0.876 107 R HN 0.318 nan 8.270 nan 0.000 0.457 108 Y N -0.229 120.025 120.300 -0.077 0.000 2.274 108 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 108 Y C 2.216 178.042 175.900 -0.123 0.000 1.145 108 Y CA 1.195 59.222 58.100 -0.122 0.000 1.203 108 Y CB 0.173 38.531 38.460 -0.170 0.000 0.984 108 Y HN -0.021 nan 8.280 nan 0.000 0.533 109 M N -1.709 117.855 119.600 -0.060 0.000 2.858 109 M HA 0.255 4.735 4.480 -0.000 0.000 0.255 109 M C 1.325 177.568 176.300 -0.095 0.000 1.336 109 M CA 0.477 55.705 55.300 -0.121 0.000 1.220 109 M CB -1.108 31.284 32.600 -0.347 0.000 1.252 109 M HN 0.019 nan 8.290 nan 0.000 0.538 110 G N 2.050 110.759 108.800 -0.152 0.000 2.432 110 G HA2 0.283 4.243 3.960 -0.000 0.000 0.239 110 G HA3 0.283 4.243 3.960 -0.000 0.000 0.239 110 G C 0.101 174.996 174.900 -0.009 0.000 1.291 110 G CA 0.039 45.115 45.100 -0.040 0.000 0.863 110 G HN 0.421 nan 8.290 nan 0.000 0.560 111 T N 0.196 114.757 114.554 0.012 0.000 2.940 111 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 111 T C 1.508 176.201 174.700 -0.011 0.000 1.033 111 T CA -0.868 61.233 62.100 0.002 0.000 1.033 111 T CB 1.700 70.571 68.868 0.005 0.000 1.079 111 T HN 0.332 nan 8.240 nan 0.000 0.496 112 I N 0.999 121.552 120.570 -0.028 0.000 2.315 112 I HA 0.045 4.215 4.170 -0.000 0.000 0.248 112 I C 2.304 178.372 176.117 -0.081 0.000 1.117 112 I CA 1.711 62.982 61.300 -0.047 0.000 1.404 112 I CB -0.625 37.345 38.000 -0.050 0.000 1.071 112 I HN 0.939 nan 8.210 nan 0.000 0.419 113 G N -0.287 108.460 108.800 -0.089 0.000 2.421 113 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 113 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 113 G C 1.568 176.416 174.900 -0.087 0.000 1.143 113 G CA 0.597 45.615 45.100 -0.136 0.000 0.784 113 G HN 0.520 nan 8.290 nan 0.000 0.541 114 G N 0.433 109.218 108.800 -0.025 0.000 2.421 114 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 114 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 114 G C 1.649 176.576 174.900 0.044 0.000 1.143 114 G CA 0.869 45.981 45.100 0.021 0.000 0.784 114 G HN 0.416 nan 8.290 nan 0.000 0.541 115 N N 1.215 119.932 118.700 0.027 0.000 2.120 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 115 N C 2.486 178.031 175.510 0.058 0.000 1.024 115 N CA 1.353 54.432 53.050 0.048 0.000 0.852 115 N CB -0.121 38.380 38.487 0.025 0.000 1.003 115 N HN 0.242 nan 8.380 nan 0.000 0.424 116 A N 0.451 123.268 122.820 -0.004 0.000 1.929 116 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 116 A C 2.239 179.887 177.584 0.106 0.000 1.176 116 A CA 1.551 53.589 52.037 0.001 0.000 0.628 116 A CB -0.540 18.238 19.000 -0.369 0.000 0.816 116 A HN 0.408 nan 8.150 nan 0.000 0.444 117 A N -0.178 122.660 122.820 0.031 0.000 2.021 117 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 117 A C 1.909 179.625 177.584 0.219 0.000 1.163 117 A CA 1.132 53.259 52.037 0.150 0.000 0.676 117 A CB -0.720 18.316 19.000 0.061 0.000 0.818 117 A HN 0.692 nan 8.150 nan 0.000 0.453 118 N N -0.227 118.581 118.700 0.180 0.000 2.061 118 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 118 N C 1.290 176.923 175.510 0.206 0.000 1.030 118 N CA 1.827 54.992 53.050 0.191 0.000 0.856 118 N CB -0.193 38.395 38.487 0.167 0.000 1.023 118 N HN 0.608 nan 8.380 nan 0.000 0.424 119 G N 0.548 109.433 108.800 0.142 0.000 2.159 119 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 119 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 119 G C -0.377 174.220 174.900 -0.504 0.000 0.986 119 G CA 0.239 45.340 45.100 0.003 0.000 0.651 119 G HN 0.590 nan 8.290 nan 0.000 0.523 120 D N 0.976 121.077 120.400 -0.500 0.000 2.348 120 D HA 0.383 5.023 4.640 -0.000 0.000 0.253 120 D C -0.208 175.902 176.300 -0.318 0.000 1.161 120 D CA -1.776 51.862 54.000 -0.604 0.000 0.876 120 D CB 1.521 42.167 40.800 -0.256 0.000 1.160 120 D HN 0.139 nan 8.370 nan 0.000 0.459 121 P HA -0.023 nan 4.420 nan 0.000 0.225 121 P C 1.178 178.411 177.300 -0.111 0.000 1.148 121 P CA 0.547 63.551 63.100 -0.161 0.000 0.779 121 P CB 0.172 31.804 31.700 -0.114 0.000 0.780 122 G N -0.675 108.024 108.800 -0.169 0.000 2.598 122 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 122 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 122 G C 0.629 175.610 174.900 0.136 0.000 1.131 122 G CA -0.122 44.928 45.100 -0.084 0.000 0.785 122 G HN 0.333 nan 8.290 nan 0.000 0.539 123 N N 0.590 119.322 118.700 0.054 0.000 2.492 123 N HA 0.137 4.877 4.740 -0.000 0.000 0.260 123 N C 0.455 176.024 175.510 0.098 0.000 1.215 123 N CA -0.117 53.008 53.050 0.126 0.000 0.923 123 N CB 1.034 39.562 38.487 0.067 0.000 1.092 123 N HN -0.029 nan 8.380 nan 0.000 0.448 124 D N 1.429 121.886 120.400 0.096 0.000 2.240 124 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 124 D C 1.557 177.850 176.300 -0.010 0.000 0.963 124 D CA 0.932 54.971 54.000 0.064 0.000 0.863 124 D CB 0.160 40.932 40.800 -0.047 0.000 0.973 124 D HN 0.541 nan 8.370 nan 0.000 0.501 125 M N 0.594 120.179 119.600 -0.025 0.000 2.159 125 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 125 M C -0.752 175.570 176.300 0.036 0.000 1.063 125 M CA 1.244 56.532 55.300 -0.020 0.000 1.110 125 M CB -1.947 30.646 32.600 -0.012 0.000 1.374 125 M HN -0.092 nan 8.290 nan 0.000 0.411 126 P HA -0.161 nan 4.420 nan 0.000 0.214 126 P C 1.303 178.585 177.300 -0.029 0.000 1.169 126 P CA 2.319 65.390 63.100 -0.048 0.000 0.908 126 P CB -0.175 31.262 31.700 -0.438 0.000 0.791 127 A N -1.318 121.495 122.820 -0.012 0.000 1.968 127 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 127 A C 2.099 179.759 177.584 0.128 0.000 1.169 127 A CA 1.098 53.172 52.037 0.062 0.000 0.638 127 A CB -1.568 17.488 19.000 0.094 0.000 0.812 127 A HN 0.147 nan 8.150 nan 0.000 0.446 128 L N -0.764 120.546 121.223 0.145 0.000 2.046 128 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 128 L C 2.244 179.160 176.870 0.076 0.000 1.077 128 L CA 2.018 56.936 54.840 0.131 0.000 0.747 128 L CB -0.495 41.591 42.059 0.044 0.000 0.896 128 L HN 0.291 nan 8.230 nan 0.000 0.432 129 M N -1.039 118.605 119.600 0.074 0.000 2.159 129 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 129 M C 2.242 178.523 176.300 -0.031 0.000 1.063 129 M CA 1.544 56.880 55.300 0.059 0.000 1.110 129 M CB -1.214 31.503 32.600 0.195 0.000 1.374 129 M HN 0.447 nan 8.290 nan 0.000 0.411 130 Q N -0.998 118.792 119.800 -0.016 0.000 2.079 130 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 130 Q C 2.465 178.362 176.000 -0.173 0.000 0.974 130 Q CA 1.665 57.397 55.803 -0.119 0.000 0.840 130 Q CB -0.448 28.300 28.738 0.017 0.000 0.898 130 Q HN 0.656 nan 8.270 nan 0.000 0.430 131 C N 0.888 120.212 119.300 0.040 0.000 2.398 131 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 131 C C 2.382 177.375 174.990 0.005 0.000 1.222 131 C CA 0.864 59.951 59.018 0.115 0.000 1.746 131 C CB -0.972 26.866 27.740 0.163 0.000 2.039 131 C HN 0.476 nan 8.230 nan 0.000 0.470 132 L N 0.814 122.018 121.223 -0.032 0.000 2.478 132 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 132 L C 1.913 178.706 176.870 -0.129 0.000 1.140 132 L CA 0.996 55.800 54.840 -0.061 0.000 0.842 132 L CB -0.811 41.223 42.059 -0.042 0.000 0.953 132 L HN 0.653 nan 8.230 nan 0.000 0.452 133 G N 0.644 109.311 108.800 -0.222 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 0.362 175.135 174.900 -0.212 0.000 1.055 133 G CA 0.112 45.038 45.100 -0.290 0.000 0.851 133 G HN 0.516 nan 8.290 nan 0.000 0.500 134 A N -0.643 122.070 122.820 -0.179 0.000 2.346 134 A HA 0.887 5.207 4.320 -0.000 0.000 0.252 134 A C 0.817 178.275 177.584 -0.210 0.000 1.089 134 A CA 0.831 52.791 52.037 -0.128 0.000 0.797 134 A CB 0.817 19.799 19.000 -0.030 0.000 1.047 134 A HN 2.199 nan 8.150 nan 0.000 0.494 135 A N 0.342 123.086 122.820 -0.127 0.000 2.342 135 A HA 0.665 4.985 4.320 -0.000 0.000 0.323 135 A C -1.370 176.230 177.584 0.028 0.000 1.125 135 A CA -0.467 51.486 52.037 -0.140 0.000 0.785 135 A CB 0.605 19.556 19.000 -0.082 0.000 1.221 135 A HN 0.640 nan 8.150 nan 0.000 0.463 136 Y N 1.019 121.233 120.300 -0.144 0.000 2.326 136 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 136 Y C 0.502 176.331 175.900 -0.118 0.000 1.023 136 Y CA -1.178 56.811 58.100 -0.185 0.000 1.143 136 Y CB 0.947 39.178 38.460 -0.382 0.000 1.183 136 Y HN 0.650 nan 8.280 nan 0.000 0.485 137 E N 4.573 124.809 120.200 0.060 0.000 2.130 137 E HA 0.426 4.776 4.350 -0.000 0.000 0.284 137 E C -1.038 175.565 176.600 0.005 0.000 1.018 137 E CA -0.370 56.041 56.400 0.019 0.000 0.817 137 E CB 1.065 30.766 29.700 0.001 0.000 1.078 137 E HN 0.488 nan 8.360 nan 0.000 0.396 138 L N 2.588 123.823 121.223 0.019 0.000 2.322 138 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 138 L C -0.091 176.783 176.870 0.007 0.000 1.014 138 L CA -0.668 54.184 54.840 0.020 0.000 0.815 138 L CB 1.897 43.989 42.059 0.054 0.000 1.247 138 L HN 0.401 nan 8.230 nan 0.000 0.421 139 T N 1.591 116.144 114.554 -0.001 0.000 2.812 139 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 139 T C 0.156 174.852 174.700 -0.007 0.000 0.990 139 T CA -0.538 61.558 62.100 -0.006 0.000 0.960 139 T CB 1.887 70.749 68.868 -0.011 0.000 0.948 139 T HN 0.808 nan 8.240 nan 0.000 0.438 140 G N 2.297 111.092 108.800 -0.008 0.000 3.105 140 G HA2 0.639 4.599 3.960 -0.000 0.000 0.277 140 G HA3 0.639 4.599 3.960 -0.000 0.000 0.277 140 G C -2.049 172.842 174.900 -0.014 0.000 1.375 140 G CA -1.367 43.726 45.100 -0.011 0.000 0.962 140 G HN 0.370 nan 8.290 nan 0.000 0.541 141 P HA 0.057 nan 4.420 nan 0.000 0.229 141 P C 0.697 177.988 177.300 -0.014 0.000 1.160 141 P CA 0.926 64.015 63.100 -0.017 0.000 0.777 141 P CB 0.530 32.218 31.700 -0.020 0.000 0.814 142 E N -0.356 119.836 120.200 -0.012 0.000 2.474 142 E HA 0.306 4.656 4.350 -0.000 0.000 0.195 142 E C 0.968 177.562 176.600 -0.010 0.000 1.039 142 E CA 0.187 56.581 56.400 -0.011 0.000 0.881 142 E CB 0.188 29.882 29.700 -0.010 0.000 0.970 142 E HN 0.198 nan 8.360 nan 0.000 0.486 143 G N 1.325 110.120 108.800 -0.010 0.000 2.428 143 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.202 143 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.202 143 G C -0.732 174.164 174.900 -0.007 0.000 1.247 143 G CA -0.588 44.507 45.100 -0.009 0.000 1.020 143 G HN 0.300 nan 8.290 nan 0.000 0.529 144 A N -0.026 122.790 122.820 -0.006 0.000 2.302 144 A HA 0.955 5.275 4.320 -0.000 0.000 0.285 144 A C 0.621 178.203 177.584 -0.002 0.000 1.105 144 A CA 0.950 52.984 52.037 -0.004 0.000 0.816 144 A CB 0.688 19.684 19.000 -0.006 0.000 1.067 144 A HN 1.842 nan 8.150 nan 0.000 0.489 145 R N 0.082 120.584 120.500 0.002 0.000 2.766 145 R HA 0.786 5.126 4.340 -0.000 0.000 0.270 145 R C -1.951 174.355 176.300 0.010 0.000 1.035 145 R CA -0.837 55.265 56.100 0.003 0.000 0.911 145 R CB 0.967 31.269 30.300 0.003 0.000 1.243 145 R HN 0.422 nan 8.270 nan 0.000 0.460 146 I N 1.059 121.632 120.570 0.005 0.000 2.498 146 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 146 I C -0.960 175.157 176.117 -0.001 0.000 1.032 146 I CA -1.113 60.188 61.300 0.003 0.000 1.073 146 I CB 2.448 40.440 38.000 -0.014 0.000 1.251 146 I HN 0.290 nan 8.210 nan 0.000 0.426 147 V N 4.938 124.855 119.914 0.006 0.000 2.531 147 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 147 V C 0.351 176.367 176.094 -0.130 0.000 1.034 147 V CA -0.868 61.425 62.300 -0.012 0.000 0.865 147 V CB 1.721 33.608 31.823 0.107 0.000 0.995 147 V HN 0.849 nan 8.190 nan 0.000 0.424 148 A N 3.465 126.192 122.820 -0.155 0.000 2.498 148 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 148 A C 1.628 178.976 177.584 -0.394 0.000 1.068 148 A CA 0.521 52.403 52.037 -0.258 0.000 0.766 148 A CB 0.356 19.236 19.000 -0.201 0.000 1.003 148 A HN 1.510 nan 8.150 nan 0.000 0.497 149 A N 2.352 124.784 122.820 -0.647 0.000 1.948 149 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 149 A C 2.090 179.582 177.584 -0.154 0.000 1.177 149 A CA 1.815 53.447 52.037 -0.675 0.000 0.636 149 A CB -0.415 18.211 19.000 -0.622 0.000 0.815 149 A HN 0.886 nan 8.150 nan 0.000 0.449 150 R N -0.534 119.853 120.500 -0.190 0.000 2.293 150 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 150 R C 0.230 176.543 176.300 0.022 0.000 1.091 150 R CA 1.211 57.263 56.100 -0.080 0.000 1.004 150 R CB -0.049 30.098 30.300 -0.255 0.000 0.865 150 R HN 0.480 nan 8.270 nan 0.000 0.469 151 D N -1.634 118.753 120.400 -0.022 0.000 2.469 151 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 151 D C 0.474 176.762 176.300 -0.021 0.000 1.135 151 D CA 0.096 54.092 54.000 -0.006 0.000 0.834 151 D CB 0.334 41.114 40.800 -0.034 0.000 1.009 151 D HN 0.177 nan 8.370 nan 0.000 0.507 152 Y N 0.216 120.390 120.300 -0.210 0.000 2.517 152 Y HA 0.036 4.586 4.550 -0.000 0.000 0.281 152 Y C -0.317 175.284 175.900 -0.498 0.000 1.125 152 Y CA 0.541 58.399 58.100 -0.403 0.000 1.283 152 Y CB 0.227 38.341 38.460 -0.578 0.000 1.042 152 Y HN -0.207 nan 8.280 nan 0.000 0.547 153 Y N 0.512 120.830 120.300 0.030 0.000 2.328 153 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 153 Y C 0.717 176.612 175.900 -0.008 0.000 0.958 153 Y CA -0.756 57.345 58.100 0.001 0.000 1.167 153 Y CB 1.716 40.232 38.460 0.094 0.000 1.151 153 Y HN -0.077 nan 8.280 nan 0.000 0.470 154 Q N 1.733 121.579 119.800 0.075 0.000 2.402 154 Q HA 0.388 4.728 4.340 -0.000 0.000 0.231 154 Q C 0.811 176.996 176.000 0.308 0.000 0.888 154 Q CA 0.511 56.415 55.803 0.169 0.000 0.938 154 Q CB 1.360 30.153 28.738 0.092 0.000 1.086 154 Q HN 0.889 nan 8.270 nan 0.000 0.543 155 G N -0.867 108.132 108.800 0.331 0.000 2.548 155 G HA2 0.585 4.545 3.960 -0.000 0.000 0.301 155 G HA3 0.585 4.545 3.960 -0.000 0.000 0.301 155 G C -1.592 173.414 174.900 0.177 0.000 1.349 155 G CA -0.457 44.789 45.100 0.244 0.000 0.792 155 G HN 0.061 nan 8.290 nan 0.000 0.481 156 A N -0.743 122.137 122.820 0.100 0.000 2.476 156 A HA 0.522 4.842 4.320 -0.000 0.000 0.275 156 A C 0.132 177.797 177.584 0.136 0.000 1.133 156 A CA 0.371 52.415 52.037 0.011 0.000 0.797 156 A CB -1.068 17.960 19.000 0.047 0.000 1.081 156 A HN 1.639 nan 8.150 nan 0.000 0.510 157 Y N -1.028 119.357 120.300 0.142 0.000 4.177 157 Y HA -0.248 4.302 4.550 -0.000 0.000 0.227 157 Y C -0.091 175.939 175.900 0.216 0.000 1.154 157 Y CA 1.616 59.802 58.100 0.142 0.000 1.887 157 Y CB -2.476 36.038 38.460 0.090 0.000 1.594 157 Y HN 0.704 nan 8.280 nan 0.000 0.668 158 F N 1.383 121.380 119.950 0.079 0.000 2.610 158 F HA 0.557 5.084 4.527 -0.000 0.000 0.355 158 F C 0.279 176.048 175.800 -0.051 0.000 1.140 158 F CA -0.099 57.915 58.000 0.023 0.000 1.037 158 F CB 0.796 39.812 39.000 0.028 0.000 1.287 158 F HN 0.055 nan 8.300 nan 0.000 0.457 159 T N 1.067 115.396 114.554 -0.376 0.000 2.807 159 T HA 0.647 4.997 4.350 -0.000 0.000 0.277 159 T C 0.690 174.900 174.700 -0.816 0.000 1.006 159 T CA -0.248 61.457 62.100 -0.658 0.000 1.006 159 T CB 1.674 70.096 68.868 -0.744 0.000 1.274 159 T HN 0.456 nan 8.240 nan 0.000 0.569 160 A N -0.176 122.029 122.820 -1.025 0.000 2.251 160 A HA 0.381 4.701 4.320 -0.000 0.000 0.209 160 A C 0.918 178.247 177.584 -0.426 0.000 1.187 160 A CA -0.345 51.306 52.037 -0.644 0.000 0.823 160 A CB -0.895 17.817 19.000 -0.480 0.000 0.846 160 A HN 0.808 nan 8.150 nan 0.000 0.486 161 I N 0.565 120.873 120.570 -0.437 0.000 2.754 161 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 161 I C 0.082 176.128 176.117 -0.118 0.000 1.166 161 I CA 0.148 61.364 61.300 -0.140 0.000 1.417 161 I CB 0.659 38.639 38.000 -0.035 0.000 1.382 161 I HN 0.361 nan 8.210 nan 0.000 0.588 162 E N 6.774 126.940 120.200 -0.057 0.000 2.249 162 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 162 E C -2.412 174.173 176.600 -0.024 0.000 0.950 162 E CA -1.981 54.391 56.400 -0.046 0.000 0.827 162 E CB 0.947 30.624 29.700 -0.038 0.000 1.220 162 E HN 0.396 nan 8.360 nan 0.000 0.411 163 P HA -0.013 nan 4.420 nan 0.000 0.261 163 P C 0.394 177.685 177.300 -0.015 0.000 1.183 163 P CA 1.094 64.187 63.100 -0.011 0.000 0.761 163 P CB 0.272 31.967 31.700 -0.008 0.000 0.785 164 G N 1.749 110.539 108.800 -0.017 0.000 2.175 164 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 164 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 164 G C 0.071 174.960 174.900 -0.018 0.000 0.982 164 G CA -0.333 44.753 45.100 -0.023 0.000 0.641 164 G HN 0.545 nan 8.290 nan 0.000 0.527 165 E N -0.268 119.926 120.200 -0.010 0.000 2.283 165 E HA 0.699 5.049 4.350 -0.000 0.000 0.271 165 E C -0.067 176.533 176.600 0.001 0.000 1.031 165 E CA -0.553 55.845 56.400 -0.003 0.000 0.868 165 E CB 1.460 31.165 29.700 0.008 0.000 1.094 165 E HN 0.244 nan 8.360 nan 0.000 0.401 166 L N 2.450 123.672 121.223 -0.002 0.000 2.354 166 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 166 L C -0.551 176.314 176.870 -0.009 0.000 1.005 166 L CA -0.930 53.907 54.840 -0.006 0.000 0.819 166 L CB 1.671 43.720 42.059 -0.017 0.000 1.311 166 L HN 0.370 nan 8.230 nan 0.000 0.423 167 L N 1.847 123.054 121.223 -0.026 0.000 2.315 167 L HA 0.190 4.530 4.340 -0.000 0.000 0.283 167 L C 1.032 177.855 176.870 -0.078 0.000 1.089 167 L CA 0.024 54.819 54.840 -0.076 0.000 0.833 167 L CB 1.190 43.149 42.059 -0.165 0.000 1.170 167 L HN 0.868 nan 8.230 nan 0.000 0.442 168 T N 1.116 115.631 114.554 -0.064 0.000 3.023 168 T HA 0.502 4.852 4.350 -0.000 0.000 0.249 168 T C 0.437 175.103 174.700 -0.057 0.000 1.050 168 T CA 0.334 62.404 62.100 -0.050 0.000 1.088 168 T CB 0.428 69.277 68.868 -0.031 0.000 0.946 168 T HN 0.620 nan 8.240 nan 0.000 0.480 169 A N 0.347 123.127 122.820 -0.067 0.000 2.608 169 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 169 A C -1.839 175.712 177.584 -0.056 0.000 1.066 169 A CA -1.002 51.002 52.037 -0.056 0.000 0.676 169 A CB 0.893 19.875 19.000 -0.029 0.000 1.277 169 A HN 0.354 nan 8.150 nan 0.000 0.413 170 I N 1.164 121.713 120.570 -0.036 0.000 2.389 170 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 170 I C 0.246 176.385 176.117 0.037 0.000 0.999 170 I CA -0.404 60.912 61.300 0.027 0.000 1.129 170 I CB 1.761 39.762 38.000 0.003 0.000 1.288 170 I HN 0.709 nan 8.210 nan 0.000 0.444 171 R N 7.724 128.253 120.500 0.048 0.000 2.229 171 R HA 0.627 4.967 4.340 -0.000 0.000 0.332 171 R C -1.326 174.977 176.300 0.005 0.000 0.989 171 R CA -0.403 55.708 56.100 0.017 0.000 0.842 171 R CB 0.740 31.043 30.300 0.004 0.000 1.119 171 R HN 0.621 nan 8.270 nan 0.000 0.456 172 I N 6.970 127.541 120.570 0.003 0.000 2.382 172 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 172 I C -2.174 173.927 176.117 -0.027 0.000 1.002 172 I CA -2.854 58.436 61.300 -0.017 0.000 1.135 172 I CB 2.115 40.109 38.000 -0.010 0.000 1.288 172 I HN 0.430 nan 8.210 nan 0.000 0.448 173 P HA 0.026 nan 4.420 nan 0.000 0.267 173 P C -0.288 176.973 177.300 -0.065 0.000 1.205 173 P CA -0.110 62.960 63.100 -0.049 0.000 0.765 173 P CB 0.507 32.169 31.700 -0.062 0.000 0.828 174 V N 6.981 126.864 119.914 -0.052 0.000 2.479 174 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 174 V C -1.610 174.412 176.094 -0.118 0.000 1.031 174 V CA -1.017 61.236 62.300 -0.078 0.000 1.038 174 V CB 0.011 31.810 31.823 -0.040 0.000 0.981 174 V HN 0.584 nan 8.190 nan 0.000 0.478 175 P HA 0.312 nan 4.420 nan 0.000 0.274 175 P C -2.605 174.592 177.300 -0.171 0.000 1.246 175 P CA -1.501 61.420 63.100 -0.299 0.000 0.795 175 P CB -0.249 30.999 31.700 -0.753 0.000 1.006 176 P HA 0.015 nan 4.420 nan 0.000 0.265 176 P C -0.299 177.086 177.300 0.141 0.000 1.187 176 P CA 0.385 63.503 63.100 0.031 0.000 0.766 176 P CB -0.143 31.584 31.700 0.044 0.000 0.820 177 T N 2.391 117.005 114.554 0.099 0.000 2.933 177 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 177 T C 1.448 176.211 174.700 0.105 0.000 1.045 177 T CA 1.555 63.716 62.100 0.102 0.000 1.143 177 T CB -0.351 68.546 68.868 0.048 0.000 1.003 177 T HN 0.839 nan 8.240 nan 0.000 0.540 178 G N 2.306 111.151 108.800 0.075 0.000 2.176 178 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 178 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 178 G C 0.190 175.125 174.900 0.059 0.000 0.979 178 G CA 0.291 45.414 45.100 0.038 0.000 0.641 178 G HN 1.206 nan 8.290 nan 0.000 0.530 179 H N 0.643 119.754 119.070 0.067 0.000 2.852 179 H HA 0.510 5.066 4.556 -0.000 0.000 0.362 179 H C 0.850 176.281 175.328 0.171 0.000 1.122 179 H CA 0.163 56.267 56.048 0.093 0.000 1.419 179 H CB 0.546 30.357 29.762 0.082 0.000 1.401 179 H HN 0.495 nan 8.280 nan 0.000 0.609 180 G N 1.496 110.392 108.800 0.160 0.000 2.476 180 G HA2 0.440 4.400 3.960 -0.000 0.000 0.286 180 G HA3 0.440 4.400 3.960 -0.000 0.000 0.286 180 G C -1.425 173.618 174.900 0.239 0.000 1.177 180 G CA -0.484 44.649 45.100 0.056 0.000 0.870 180 G HN 0.835 nan 8.290 nan 0.000 0.528 181 Y N -2.381 117.944 120.300 0.041 0.000 2.604 181 Y HA 0.767 5.317 4.550 -0.000 0.000 0.331 181 Y C -0.484 175.449 175.900 0.055 0.000 1.158 181 Y CA -1.448 56.706 58.100 0.090 0.000 1.056 181 Y CB 0.986 39.515 38.460 0.115 0.000 1.330 181 Y HN 1.206 nan 8.280 nan 0.000 0.457 182 A N 1.548 124.456 122.820 0.147 0.000 2.599 182 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 182 A C -2.812 174.891 177.584 0.198 0.000 1.055 182 A CA -0.751 51.344 52.037 0.098 0.000 0.683 182 A CB 1.307 20.292 19.000 -0.025 0.000 1.278 182 A HN 1.141 nan 8.150 nan 0.000 0.412 183 Y N 0.655 120.996 120.300 0.068 0.000 2.329 183 Y HA 0.632 5.182 4.550 -0.000 0.000 0.328 183 Y C -0.384 175.532 175.900 0.027 0.000 0.992 183 Y CA -0.269 57.861 58.100 0.051 0.000 1.151 183 Y CB 1.732 40.227 38.460 0.057 0.000 1.150 183 Y HN 0.786 nan 8.280 nan 0.000 0.450 184 E N 5.476 125.512 120.200 -0.273 0.000 2.155 184 E HA 0.340 4.690 4.350 -0.000 0.000 0.264 184 E C -1.530 174.926 176.600 -0.240 0.000 0.886 184 E CA -0.665 55.638 56.400 -0.162 0.000 0.752 184 E CB 0.937 30.563 29.700 -0.123 0.000 1.133 184 E HN 0.547 nan 8.360 nan 0.000 0.414 185 K N 4.553 124.901 120.400 -0.087 0.000 2.345 185 K HA 0.448 4.768 4.320 -0.000 0.000 0.255 185 K C -1.550 175.044 176.600 -0.011 0.000 0.934 185 K CA -1.038 55.226 56.287 -0.040 0.000 0.801 185 K CB 0.973 33.541 32.500 0.113 0.000 1.137 185 K HN 0.453 nan 8.250 nan 0.000 0.424 186 L N 5.148 126.359 121.223 -0.019 0.000 2.296 186 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 186 L C -1.250 175.638 176.870 0.030 0.000 1.023 186 L CA 0.209 55.050 54.840 0.001 0.000 0.812 186 L CB 0.772 42.815 42.059 -0.027 0.000 1.223 186 L HN 0.743 nan 8.230 nan 0.000 0.421 187 K N 3.018 123.444 120.400 0.044 0.000 2.533 187 K HA 0.547 4.867 4.320 -0.000 0.000 0.272 187 K C -0.168 176.464 176.600 0.053 0.000 0.985 187 K CA -0.903 55.416 56.287 0.053 0.000 0.876 187 K CB 1.546 34.071 32.500 0.042 0.000 1.452 187 K HN 0.416 nan 8.250 nan 0.000 0.439 188 R N 0.233 120.767 120.500 0.056 0.000 2.153 188 R HA 0.017 4.357 4.340 -0.000 0.000 0.218 188 R C -0.071 176.249 176.300 0.033 0.000 1.072 188 R CA 1.272 57.402 56.100 0.050 0.000 0.990 188 R CB -0.068 30.266 30.300 0.055 0.000 0.889 188 R HN 0.735 nan 8.270 nan 0.000 0.452 189 K N -1.054 119.360 120.400 0.023 0.000 2.685 189 K HA 0.180 4.500 4.320 -0.000 0.000 0.290 189 K C -0.949 175.651 176.600 0.000 0.000 1.018 189 K CA -0.959 55.336 56.287 0.013 0.000 0.860 189 K CB 0.701 33.208 32.500 0.013 0.000 1.498 189 K HN -0.298 nan 8.250 nan 0.000 0.390 190 I N 1.649 122.218 120.570 -0.002 0.000 2.989 190 I HA -0.092 4.078 4.170 -0.000 0.000 0.311 190 I C 1.588 177.684 176.117 -0.035 0.000 1.221 190 I CA 2.572 63.864 61.300 -0.013 0.000 1.449 190 I CB -0.555 37.442 38.000 -0.005 0.000 1.325 190 I HN 1.086 nan 8.210 nan 0.000 0.557 191 G N 4.851 113.613 108.800 -0.065 0.000 2.225 191 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 191 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 191 G C 0.236 175.000 174.900 -0.227 0.000 0.988 191 G CA 0.351 45.378 45.100 -0.123 0.000 0.625 191 G HN 0.636 nan 8.290 nan 0.000 0.527 192 D N 0.263 120.574 120.400 -0.148 0.000 2.345 192 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 192 D C 0.679 176.871 176.300 -0.179 0.000 1.108 192 D CA -0.410 53.505 54.000 -0.141 0.000 0.894 192 D CB 0.141 40.935 40.800 -0.010 0.000 1.203 192 D HN 0.248 nan 8.370 nan 0.000 0.430 193 Y N 1.104 121.438 120.300 0.057 0.000 2.457 193 Y HA 0.318 4.868 4.550 -0.000 0.000 0.341 193 Y C 1.097 177.030 175.900 0.055 0.000 1.240 193 Y CA -0.609 57.526 58.100 0.058 0.000 1.437 193 Y CB 0.352 38.845 38.460 0.055 0.000 1.328 193 Y HN 0.375 nan 8.280 nan 0.000 0.588 194 A N 1.870 124.814 122.820 0.208 0.000 2.511 194 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 194 A C 1.260 178.902 177.584 0.096 0.000 1.069 194 A CA 0.078 52.187 52.037 0.120 0.000 0.763 194 A CB -0.133 18.927 19.000 0.100 0.000 1.001 194 A HN 0.946 nan 8.150 nan 0.000 0.498 195 T N 1.336 115.930 114.554 0.066 0.000 2.684 195 T HA 0.175 4.525 4.350 -0.000 0.000 0.267 195 T C 0.844 175.527 174.700 -0.027 0.000 1.036 195 T CA 1.996 64.118 62.100 0.036 0.000 1.148 195 T CB -0.207 68.687 68.868 0.043 0.000 0.863 195 T HN 1.476 nan 8.240 nan 0.000 0.436 196 A N -0.554 122.237 122.820 -0.049 0.000 2.594 196 A HA 0.785 5.105 4.320 -0.000 0.000 0.296 196 A C -1.496 176.039 177.584 -0.081 0.000 1.061 196 A CA -0.329 51.665 52.037 -0.073 0.000 0.689 196 A CB 1.178 20.102 19.000 -0.127 0.000 1.280 196 A HN 0.525 nan 8.150 nan 0.000 0.406 197 A N 0.068 122.825 122.820 -0.105 0.000 2.572 197 A HA 1.001 5.321 4.320 -0.000 0.000 0.295 197 A C -0.457 176.946 177.584 -0.301 0.000 1.072 197 A CA 0.009 51.903 52.037 -0.237 0.000 0.691 197 A CB 1.429 20.273 19.000 -0.260 0.000 1.291 197 A HN 2.588 nan 8.150 nan 0.000 0.404 198 A N 0.338 122.901 122.820 -0.429 0.000 2.371 198 A HA 0.867 5.187 4.320 -0.000 0.000 0.311 198 A C -0.127 177.211 177.584 -0.410 0.000 1.068 198 A CA 0.063 51.914 52.037 -0.310 0.000 0.744 198 A CB 1.250 20.147 19.000 -0.171 0.000 1.239 198 A HN 2.383 nan 8.150 nan 0.000 0.435 199 A N 1.553 124.288 122.820 -0.141 0.000 2.317 199 A HA 0.735 5.055 4.320 -0.000 0.000 0.327 199 A C -0.788 176.855 177.584 0.099 0.000 1.178 199 A CA -0.467 51.629 52.037 0.099 0.000 0.817 199 A CB 0.964 20.159 19.000 0.325 0.000 1.189 199 A HN 1.274 nan 8.150 nan 0.000 0.489 200 V N 2.683 122.669 119.914 0.121 0.000 2.686 200 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 200 V C -0.744 175.446 176.094 0.159 0.000 1.065 200 V CA -0.497 61.868 62.300 0.110 0.000 0.894 200 V CB 1.862 33.718 31.823 0.055 0.000 1.004 200 V HN 0.700 nan 8.190 nan 0.000 0.424 201 V N 6.024 126.031 119.914 0.155 0.000 2.531 201 V HA 0.730 4.850 4.120 -0.000 0.000 0.301 201 V C -0.741 175.437 176.094 0.140 0.000 1.034 201 V CA -0.489 61.922 62.300 0.184 0.000 0.865 201 V CB 1.701 33.609 31.823 0.141 0.000 0.995 201 V HN 0.820 nan 8.190 nan 0.000 0.424 202 L N 2.650 123.964 121.223 0.152 0.000 2.479 202 L HA 1.065 5.405 4.340 -0.000 0.000 0.255 202 L C -0.254 176.690 176.870 0.122 0.000 1.026 202 L CA -0.450 54.453 54.840 0.106 0.000 0.842 202 L CB 2.173 44.274 42.059 0.069 0.000 1.444 202 L HN 0.658 nan 8.230 nan 0.000 0.409 203 T N -1.404 113.202 114.554 0.087 0.000 2.916 203 T HA 0.886 5.236 4.350 -0.000 0.000 0.292 203 T C -0.451 174.280 174.700 0.051 0.000 1.055 203 T CA -0.826 61.323 62.100 0.082 0.000 1.009 203 T CB 1.729 70.644 68.868 0.077 0.000 1.118 203 T HN 0.664 nan 8.240 nan 0.000 0.497 204 M N 1.638 121.263 119.600 0.042 0.000 2.550 204 M HA 0.673 5.153 4.480 -0.000 0.000 0.292 204 M C -0.733 175.581 176.300 0.023 0.000 1.221 204 M CA -0.696 54.619 55.300 0.026 0.000 0.873 204 M CB 2.035 34.645 32.600 0.016 0.000 1.727 204 M HN 0.890 nan 8.290 nan 0.000 0.459 205 S N -0.037 115.673 115.700 0.016 0.000 2.572 205 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 205 S C 0.257 174.863 174.600 0.009 0.000 1.150 205 S CA 0.401 58.609 58.200 0.014 0.000 0.944 205 S CB 1.376 64.585 63.200 0.015 0.000 1.071 205 S HN 1.246 nan 8.310 nan 0.000 0.479 206 G N 2.710 111.514 108.800 0.007 0.000 2.412 206 G HA2 0.080 4.040 3.960 -0.000 0.000 0.297 206 G HA3 0.080 4.040 3.960 -0.000 0.000 0.297 206 G C 1.344 176.246 174.900 0.003 0.000 0.965 206 G CA 0.999 46.102 45.100 0.004 0.000 1.134 206 G HN 2.304 nan 8.290 nan 0.000 0.511 207 G N -1.185 107.617 108.800 0.002 0.000 2.179 207 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 207 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 207 G C 0.328 175.228 174.900 0.000 0.000 0.977 207 G CA 1.430 46.530 45.100 -0.000 0.000 0.641 207 G HN 1.456 nan 8.290 nan 0.000 0.533 208 K N -0.184 120.218 120.400 0.003 0.000 2.316 208 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 208 K C 0.322 176.927 176.600 0.008 0.000 0.934 208 K CA -0.586 55.703 56.287 0.004 0.000 0.802 208 K CB 1.505 34.007 32.500 0.005 0.000 1.171 208 K HN 0.344 nan 8.250 nan 0.000 0.426 209 C N 4.404 123.709 119.300 0.008 0.000 2.629 209 C HA 0.206 4.666 4.460 -0.000 0.000 0.410 209 C C 1.360 176.360 174.990 0.017 0.000 1.339 209 C CA -0.391 58.635 59.018 0.014 0.000 1.810 209 C CB -0.555 27.192 27.740 0.012 0.000 2.549 209 C HN 0.704 nan 8.230 nan 0.000 0.589 210 V N 4.588 124.516 119.914 0.024 0.000 2.788 210 V HA 0.185 4.305 4.120 -0.000 0.000 0.241 210 V C 1.238 177.350 176.094 0.030 0.000 1.083 210 V CA 1.596 63.910 62.300 0.024 0.000 1.103 210 V CB -0.201 31.638 31.823 0.026 0.000 0.800 210 V HN 0.994 nan 8.190 nan 0.000 0.476 211 T N -1.571 113.006 114.554 0.038 0.000 2.903 211 T HA 0.857 5.207 4.350 -0.000 0.000 0.299 211 T C -0.869 173.864 174.700 0.054 0.000 1.093 211 T CA -0.168 61.960 62.100 0.046 0.000 1.002 211 T CB 2.579 71.475 68.868 0.047 0.000 1.127 211 T HN 0.566 nan 8.240 nan 0.000 0.488 212 A N 0.915 123.774 122.820 0.064 0.000 2.566 212 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 212 A C -0.645 177.004 177.584 0.109 0.000 1.059 212 A CA -0.755 51.325 52.037 0.072 0.000 0.691 212 A CB 1.731 20.756 19.000 0.043 0.000 1.282 212 A HN 1.250 nan 8.150 nan 0.000 0.401 213 S N 0.782 116.563 115.700 0.136 0.000 2.548 213 S HA 0.789 5.259 4.470 -0.000 0.000 0.276 213 S C -1.404 173.309 174.600 0.189 0.000 1.129 213 S CA -0.423 57.915 58.200 0.231 0.000 0.931 213 S CB 0.674 64.047 63.200 0.290 0.000 1.068 213 S HN 0.663 nan 8.310 nan 0.000 0.480 214 I N 2.982 123.668 120.570 0.192 0.000 2.498 214 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 214 I C 0.483 176.717 176.117 0.195 0.000 1.032 214 I CA -0.732 60.641 61.300 0.120 0.000 1.073 214 I CB 2.229 40.236 38.000 0.012 0.000 1.251 214 I HN 0.717 nan 8.210 nan 0.000 0.426 215 G N 6.250 115.151 108.800 0.169 0.000 2.453 215 G HA2 0.820 4.780 3.960 -0.000 0.000 0.323 215 G HA3 0.820 4.780 3.960 -0.000 0.000 0.323 215 G C -1.182 173.761 174.900 0.071 0.000 1.198 215 G CA -0.572 44.629 45.100 0.168 0.000 0.959 215 G HN 0.425 nan 8.290 nan 0.000 0.482 216 L N 0.998 122.252 121.223 0.052 0.000 2.356 216 L HA 0.477 4.817 4.340 -0.000 0.000 0.277 216 L C -0.101 176.777 176.870 0.013 0.000 0.996 216 L CA -0.718 54.122 54.840 -0.000 0.000 0.822 216 L CB 2.466 44.514 42.059 -0.019 0.000 1.256 216 L HN 0.360 nan 8.230 nan 0.000 0.413 217 T N 1.527 116.086 114.554 0.008 0.000 2.795 217 T HA 0.207 4.557 4.350 -0.000 0.000 0.282 217 T C 0.524 175.234 174.700 0.017 0.000 0.980 217 T CA -0.175 61.948 62.100 0.040 0.000 1.012 217 T CB 0.846 69.795 68.868 0.134 0.000 0.936 217 T HN 0.672 nan 8.240 nan 0.000 0.457 218 N N 1.404 120.110 118.700 0.010 0.000 2.735 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 218 N C 0.250 175.759 175.510 -0.002 0.000 1.083 218 N CA 1.074 54.129 53.050 0.007 0.000 0.703 218 N CB -1.200 37.314 38.487 0.045 0.000 1.005 218 N HN 0.561 nan 8.380 nan 0.000 0.550 219 V N -3.741 116.166 119.914 -0.012 0.000 2.991 219 V HA 0.916 5.036 4.120 -0.000 0.000 0.355 219 V C 0.486 176.573 176.094 -0.010 0.000 1.384 219 V CA 0.363 62.653 62.300 -0.017 0.000 1.171 219 V CB 0.281 32.084 31.823 -0.033 0.000 1.190 219 V HN 0.553 nan 8.190 nan 0.000 0.540 220 A N 1.548 124.364 122.820 -0.007 0.000 2.438 220 A HA 0.584 4.904 4.320 -0.000 0.000 0.301 220 A C 0.262 177.845 177.584 -0.003 0.000 1.101 220 A CA -0.044 51.993 52.037 0.001 0.000 0.621 220 A CB 0.216 19.220 19.000 0.007 0.000 1.350 220 A HN 0.379 nan 8.150 nan 0.000 0.496 221 N N -0.122 118.583 118.700 0.008 0.000 2.521 221 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 221 N C 0.447 175.958 175.510 0.002 0.000 1.146 221 N CA 1.411 54.465 53.050 0.006 0.000 0.893 221 N CB -0.147 38.356 38.487 0.027 0.000 0.975 221 N HN 0.926 nan 8.380 nan 0.000 0.451 222 T N -4.515 110.042 114.554 0.005 0.000 2.838 222 T HA 0.511 4.861 4.350 -0.000 0.000 0.292 222 T C -3.168 171.496 174.700 -0.061 0.000 1.113 222 T CA -2.099 59.994 62.100 -0.012 0.000 1.008 222 T CB 2.277 71.190 68.868 0.074 0.000 1.259 222 T HN -0.203 nan 8.240 nan 0.000 0.520 223 P HA 0.376 nan 4.420 nan 0.000 0.271 223 P C -1.012 176.281 177.300 -0.012 0.000 1.233 223 P CA -0.436 62.594 63.100 -0.116 0.000 0.789 223 P CB 0.546 32.086 31.700 -0.267 0.000 0.951 224 L N 0.586 121.831 121.223 0.036 0.000 2.408 224 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 224 L C -0.565 176.409 176.870 0.173 0.000 0.986 224 L CA -0.752 54.142 54.840 0.091 0.000 0.820 224 L CB 2.101 44.187 42.059 0.044 0.000 1.303 224 L HN 0.427 nan 8.230 nan 0.000 0.411 225 W N 3.493 124.797 121.300 0.006 0.000 2.311 225 W HA 0.572 5.232 4.660 -0.000 0.000 0.317 225 W C -0.026 176.494 176.519 0.002 0.000 1.065 225 W CA -1.186 56.163 57.345 0.007 0.000 1.364 225 W CB 1.233 30.701 29.460 0.013 0.000 1.233 225 W HN 0.525 nan 8.180 nan 0.000 0.409 226 A N 5.577 128.243 122.820 -0.256 0.000 3.037 226 A HA 0.089 4.409 4.320 -0.000 0.000 0.272 226 A C 1.520 178.750 177.584 -0.591 0.000 1.723 226 A CA 0.073 51.920 52.037 -0.317 0.000 1.413 226 A CB -0.639 18.265 19.000 -0.159 0.000 1.112 226 A HN 0.864 nan 8.150 nan 0.000 0.606 227 E N 1.211 120.842 120.200 -0.948 0.000 2.049 227 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 227 E C 1.379 177.653 176.600 -0.545 0.000 1.007 227 E CA 2.081 57.765 56.400 -1.194 0.000 0.809 227 E CB -0.019 28.899 29.700 -1.304 0.000 0.749 227 E HN 0.822 nan 8.360 nan 0.000 0.450 228 E N 0.163 120.149 120.200 -0.357 0.000 2.106 228 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 228 E C 2.041 178.542 176.600 -0.165 0.000 0.984 228 E CA 0.856 57.130 56.400 -0.210 0.000 0.806 228 E CB -0.161 29.449 29.700 -0.149 0.000 0.750 228 E HN 0.391 nan 8.360 nan 0.000 0.458 229 A N 1.294 124.009 122.820 -0.174 0.000 1.902 229 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 229 A C 2.443 179.965 177.584 -0.103 0.000 1.181 229 A CA 1.781 53.745 52.037 -0.121 0.000 0.623 229 A CB -1.184 17.747 19.000 -0.115 0.000 0.818 229 A HN 0.365 nan 8.150 nan 0.000 0.443 230 G N -0.606 108.116 108.800 -0.130 0.000 2.408 230 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 230 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 230 G C 1.628 176.499 174.900 -0.049 0.000 1.150 230 G CA 1.129 46.189 45.100 -0.067 0.000 0.776 230 G HN 0.585 nan 8.290 nan 0.000 0.542 231 K N 0.020 120.373 120.400 -0.079 0.000 2.057 231 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 231 K C 2.323 178.900 176.600 -0.038 0.000 1.049 231 K CA 1.121 57.378 56.287 -0.050 0.000 0.931 231 K CB -0.323 32.136 32.500 -0.069 0.000 0.714 231 K HN 0.127 nan 8.250 nan 0.000 0.440 232 V N 1.484 121.368 119.914 -0.049 0.000 2.913 232 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 232 V C 1.750 177.828 176.094 -0.026 0.000 1.098 232 V CA 1.115 63.392 62.300 -0.037 0.000 1.121 232 V CB -0.205 31.592 31.823 -0.043 0.000 0.714 232 V HN 0.317 nan 8.190 nan 0.000 0.487 233 L N -0.618 120.591 121.223 -0.024 0.000 2.240 233 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 233 L C 1.016 177.883 176.870 -0.005 0.000 1.106 233 L CA 0.158 54.990 54.840 -0.014 0.000 0.793 233 L CB -0.362 41.691 42.059 -0.011 0.000 0.927 233 L HN 0.065 nan 8.230 nan 0.000 0.446 234 V N 1.247 121.160 119.914 -0.002 0.000 2.599 234 V HA 0.181 4.301 4.120 -0.000 0.000 0.300 234 V C 1.349 177.444 176.094 0.002 0.000 1.034 234 V CA 1.199 63.502 62.300 0.005 0.000 1.115 234 V CB 0.321 32.150 31.823 0.010 0.000 0.934 234 V HN 0.644 nan 8.190 nan 0.000 0.485 235 G N 3.652 112.455 108.800 0.004 0.000 2.217 235 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 235 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 235 G C 0.406 175.306 174.900 -0.001 0.000 0.990 235 G CA 0.421 45.522 45.100 0.002 0.000 0.627 235 G HN 1.167 nan 8.290 nan 0.000 0.522 236 T N -2.275 112.278 114.554 -0.002 0.000 2.897 236 T HA 0.755 5.105 4.350 -0.000 0.000 0.278 236 T C 1.382 176.080 174.700 -0.004 0.000 0.981 236 T CA 0.461 62.558 62.100 -0.005 0.000 0.973 236 T CB 1.851 70.714 68.868 -0.008 0.000 1.092 236 T HN 1.401 nan 8.240 nan 0.000 0.543 237 A N 0.348 123.165 122.820 -0.006 0.000 2.251 237 A HA 0.446 4.766 4.320 -0.000 0.000 0.209 237 A C 1.330 178.909 177.584 -0.008 0.000 1.187 237 A CA -0.222 51.811 52.037 -0.006 0.000 0.823 237 A CB -1.115 17.881 19.000 -0.007 0.000 0.846 237 A HN 1.116 nan 8.150 nan 0.000 0.486 238 L N 0.187 121.404 121.223 -0.009 0.000 3.608 238 L HA -0.217 4.123 4.340 -0.000 0.000 0.422 238 L C -0.414 176.447 176.870 -0.015 0.000 1.260 238 L CA 0.522 55.355 54.840 -0.012 0.000 0.889 238 L CB -2.187 39.865 42.059 -0.012 0.000 1.821 238 L HN 0.752 nan 8.230 nan 0.000 0.884 239 D N -0.879 119.513 120.400 -0.014 0.000 2.487 239 D HA 0.228 4.868 4.640 -0.000 0.000 0.262 239 D C 0.996 177.287 176.300 -0.015 0.000 1.130 239 D CA -0.605 53.387 54.000 -0.014 0.000 1.038 239 D CB 0.823 41.615 40.800 -0.012 0.000 1.142 239 D HN 0.114 nan 8.370 nan 0.000 0.575 240 K N -0.362 120.030 120.400 -0.015 0.000 2.152 240 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 240 K C -1.006 175.585 176.600 -0.016 0.000 1.048 240 K CA 1.138 57.416 56.287 -0.016 0.000 0.933 240 K CB -0.866 31.625 32.500 -0.014 0.000 0.721 240 K HN 0.220 nan 8.250 nan 0.000 0.447 241 P HA -0.044 nan 4.420 nan 0.000 0.219 241 P C 0.853 178.143 177.300 -0.016 0.000 1.150 241 P CA 1.513 64.605 63.100 -0.014 0.000 0.814 241 P CB 0.020 31.713 31.700 -0.012 0.000 0.787 242 A N -0.268 122.542 122.820 -0.016 0.000 1.898 242 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 242 A C 2.074 179.645 177.584 -0.022 0.000 1.181 242 A CA 1.248 53.274 52.037 -0.018 0.000 0.620 242 A CB -1.581 17.409 19.000 -0.016 0.000 0.819 242 A HN 0.050 nan 8.150 nan 0.000 0.442 243 L N 0.179 121.389 121.223 -0.022 0.000 2.141 243 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 243 L C 1.695 178.549 176.870 -0.027 0.000 1.094 243 L CA 1.788 56.613 54.840 -0.026 0.000 0.763 243 L CB -1.431 40.613 42.059 -0.025 0.000 0.908 243 L HN 0.383 nan 8.230 nan 0.000 0.437 244 D N 0.008 120.394 120.400 -0.024 0.000 2.144 244 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 244 D C 2.172 178.456 176.300 -0.027 0.000 0.984 244 D CA 1.047 55.033 54.000 -0.024 0.000 0.834 244 D CB 0.141 40.930 40.800 -0.019 0.000 0.955 244 D HN 0.319 nan 8.370 nan 0.000 0.465 245 K N 0.587 120.971 120.400 -0.027 0.000 2.062 245 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 245 K C 2.176 178.753 176.600 -0.038 0.000 1.051 245 K CA 0.949 57.218 56.287 -0.030 0.000 0.941 245 K CB -0.034 32.449 32.500 -0.028 0.000 0.719 245 K HN 0.002 nan 8.250 nan 0.000 0.440 246 A N 1.238 124.035 122.820 -0.039 0.000 1.883 246 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 246 A C 2.395 179.949 177.584 -0.051 0.000 1.186 246 A CA 1.517 53.525 52.037 -0.048 0.000 0.624 246 A CB -0.830 18.143 19.000 -0.045 0.000 0.822 246 A HN 0.062 nan 8.150 nan 0.000 0.444 247 V N -0.070 119.817 119.914 -0.044 0.000 2.282 247 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 247 V C 3.080 179.148 176.094 -0.044 0.000 1.057 247 V CA 2.196 64.469 62.300 -0.044 0.000 1.032 247 V CB -1.288 30.512 31.823 -0.039 0.000 0.645 247 V HN 0.645 nan 8.190 nan 0.000 0.447 248 A N -0.579 122.218 122.820 -0.039 0.000 1.940 248 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 248 A C 2.188 179.747 177.584 -0.042 0.000 1.176 248 A CA 1.936 53.952 52.037 -0.036 0.000 0.631 248 A CB -0.519 18.463 19.000 -0.030 0.000 0.814 248 A HN 0.530 nan 8.150 nan 0.000 0.446 249 L N -1.165 120.027 121.223 -0.051 0.000 2.156 249 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 249 L C 3.007 179.835 176.870 -0.071 0.000 1.095 249 L CA 0.782 55.585 54.840 -0.062 0.000 0.770 249 L CB -0.405 41.609 42.059 -0.074 0.000 0.914 249 L HN 0.425 nan 8.230 nan 0.000 0.439 250 A N 0.026 122.805 122.820 -0.069 0.000 1.872 250 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 250 A C 2.165 179.715 177.584 -0.056 0.000 1.187 250 A CA 1.301 53.296 52.037 -0.070 0.000 0.614 250 A CB -0.386 18.573 19.000 -0.068 0.000 0.826 250 A HN 0.381 nan 8.150 nan 0.000 0.442 251 E N -0.128 120.042 120.200 -0.050 0.000 2.118 251 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 251 E C 2.178 178.757 176.600 -0.035 0.000 0.992 251 E CA 0.926 57.300 56.400 -0.042 0.000 0.804 251 E CB -0.283 29.395 29.700 -0.037 0.000 0.741 251 E HN 0.615 nan 8.360 nan 0.000 0.458 252 A N 1.524 124.322 122.820 -0.036 0.000 2.019 252 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 252 A C 2.177 179.745 177.584 -0.028 0.000 1.164 252 A CA 1.064 53.083 52.037 -0.030 0.000 0.644 252 A CB -0.692 18.288 19.000 -0.033 0.000 0.805 252 A HN 0.416 nan 8.150 nan 0.000 0.449 253 I N -2.214 118.335 120.570 -0.034 0.000 3.793 253 I HA 0.118 4.288 4.170 -0.000 0.000 0.315 253 I C 0.907 177.014 176.117 -0.017 0.000 1.275 253 I CA 0.402 61.686 61.300 -0.026 0.000 1.214 253 I CB -0.636 37.342 38.000 -0.037 0.000 1.018 253 I HN 0.167 nan 8.210 nan 0.000 0.439 254 T N 0.183 114.724 114.554 -0.021 0.000 2.860 254 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 254 T C 0.173 174.868 174.700 -0.008 0.000 1.045 254 T CA -0.047 62.043 62.100 -0.017 0.000 1.071 254 T CB 1.717 70.569 68.868 -0.026 0.000 0.985 254 T HN 0.410 nan 8.240 nan 0.000 0.537 255 A N 2.778 125.596 122.820 -0.003 0.000 3.277 255 A HA 0.591 4.911 4.320 -0.000 0.000 0.281 255 A C -3.039 174.548 177.584 0.005 0.000 1.179 255 A CA -1.233 50.806 52.037 0.003 0.000 0.879 255 A CB 0.257 19.261 19.000 0.007 0.000 1.374 255 A HN 0.652 nan 8.150 nan 0.000 0.590 256 P HA 0.511 nan 4.420 nan 0.000 0.276 256 P C 0.332 177.643 177.300 0.017 0.000 1.252 256 P CA -0.183 62.922 63.100 0.008 0.000 0.802 256 P CB 0.962 32.665 31.700 0.005 0.000 1.035 257 A N 1.066 123.899 122.820 0.021 0.000 2.332 257 A HA 0.427 4.747 4.320 -0.000 0.000 0.258 257 A C 0.011 177.618 177.584 0.039 0.000 1.087 257 A CA 0.021 52.075 52.037 0.028 0.000 0.802 257 A CB -0.164 18.852 19.000 0.027 0.000 1.042 257 A HN 0.426 nan 8.150 nan 0.000 0.489 258 S N 1.236 116.959 115.700 0.038 0.000 2.420 258 S HA 0.497 4.967 4.470 -0.000 0.000 0.313 258 S C -0.626 174.001 174.600 0.044 0.000 1.079 258 S CA -0.468 57.760 58.200 0.046 0.000 1.104 258 S CB 0.473 63.696 63.200 0.038 0.000 0.969 258 S HN 0.839 nan 8.310 nan 0.000 0.471 259 D N 1.144 121.577 120.400 0.055 0.000 3.076 259 D HA 0.424 5.064 4.640 -0.000 0.000 0.301 259 D C 1.326 177.660 176.300 0.056 0.000 1.260 259 D CA -0.582 53.449 54.000 0.052 0.000 1.027 259 D CB -0.406 40.426 40.800 0.054 0.000 1.370 259 D HN 0.301 nan 8.370 nan 0.000 0.602 260 G N -1.033 107.802 108.800 0.058 0.000 2.535 260 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 260 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 260 G C 1.143 176.083 174.900 0.067 0.000 1.122 260 G CA 0.275 45.408 45.100 0.054 0.000 0.769 260 G HN 0.317 nan 8.290 nan 0.000 0.549 261 R N -0.264 120.291 120.500 0.091 0.000 2.276 261 R HA 0.330 4.670 4.340 -0.000 0.000 0.203 261 R C 1.195 177.599 176.300 0.174 0.000 1.017 261 R CA 0.470 56.647 56.100 0.127 0.000 1.010 261 R CB 0.063 30.443 30.300 0.133 0.000 0.900 261 R HN 0.405 nan 8.270 nan 0.000 0.469 262 G N 0.577 109.453 108.800 0.126 0.000 2.354 262 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.582 262 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.582 262 G C -3.022 171.953 174.900 0.126 0.000 1.316 262 G CA -1.265 43.901 45.100 0.111 0.000 0.995 262 G HN -0.170 nan 8.290 nan 0.000 0.573 263 P HA 0.437 nan 4.420 nan 0.000 0.272 263 P C 1.137 178.508 177.300 0.119 0.000 1.230 263 P CA 0.714 63.870 63.100 0.093 0.000 0.788 263 P CB 1.016 32.756 31.700 0.067 0.000 0.949 264 A N 1.636 124.501 122.820 0.075 0.000 1.892 264 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 264 A C 2.251 179.870 177.584 0.058 0.000 1.188 264 A CA 2.178 54.249 52.037 0.056 0.000 0.631 264 A CB -1.502 17.519 19.000 0.035 0.000 0.822 264 A HN 0.716 nan 8.150 nan 0.000 0.447 265 E N -1.688 118.554 120.200 0.069 0.000 2.077 265 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 265 E C 1.879 178.537 176.600 0.096 0.000 0.989 265 E CA 1.534 57.973 56.400 0.064 0.000 0.800 265 E CB -0.367 29.369 29.700 0.060 0.000 0.746 265 E HN 0.712 nan 8.360 nan 0.000 0.452 266 Y N 1.538 121.838 120.300 0.001 0.000 2.128 266 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 266 Y C 2.118 178.019 175.900 0.000 0.000 1.154 266 Y CA 2.108 60.209 58.100 0.001 0.000 1.149 266 Y CB -0.170 38.292 38.460 0.004 0.000 0.976 266 Y HN -0.051 nan 8.280 nan 0.000 0.505 267 R N -1.008 119.443 120.500 -0.082 0.000 2.092 267 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 267 R C 2.204 178.410 176.300 -0.157 0.000 1.119 267 R CA 1.684 57.667 56.100 -0.194 0.000 0.970 267 R CB -0.638 29.631 30.300 -0.052 0.000 0.864 267 R HN 0.278 nan 8.270 nan 0.000 0.440 268 T N 1.215 115.719 114.554 -0.082 0.000 2.746 268 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 268 T C 1.661 176.308 174.700 -0.088 0.000 1.039 268 T CA 1.064 63.124 62.100 -0.066 0.000 1.142 268 T CB 0.025 68.875 68.868 -0.030 0.000 0.866 268 T HN 0.105 nan 8.240 nan 0.000 0.444 269 K N 0.909 121.254 120.400 -0.093 0.000 2.097 269 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 269 K C 2.176 178.687 176.600 -0.149 0.000 1.050 269 K CA 0.862 57.096 56.287 -0.088 0.000 0.938 269 K CB -0.332 32.150 32.500 -0.031 0.000 0.718 269 K HN 0.344 nan 8.250 nan 0.000 0.442 270 M N 0.330 119.764 119.600 -0.275 0.000 2.229 270 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 270 M C 2.294 178.485 176.300 -0.182 0.000 1.063 270 M CA 1.024 56.153 55.300 -0.286 0.000 1.114 270 M CB -1.198 31.110 32.600 -0.488 0.000 1.387 270 M HN 0.055 nan 8.290 nan 0.000 0.420 271 A N 0.656 123.383 122.820 -0.154 0.000 1.908 271 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 271 A C 2.461 179.987 177.584 -0.098 0.000 1.181 271 A CA 2.146 54.115 52.037 -0.114 0.000 0.627 271 A CB -1.485 17.460 19.000 -0.091 0.000 0.818 271 A HN 0.503 nan 8.150 nan 0.000 0.445 272 G N -0.772 107.975 108.800 -0.088 0.000 2.418 272 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 272 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 272 G C 1.501 176.360 174.900 -0.069 0.000 1.158 272 G CA 1.232 46.290 45.100 -0.070 0.000 0.771 272 G HN 0.339 nan 8.290 nan 0.000 0.545 273 V N 1.360 121.228 119.914 -0.077 0.000 2.307 273 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 273 V C 2.965 179.016 176.094 -0.071 0.000 1.045 273 V CA 1.685 63.945 62.300 -0.065 0.000 1.024 273 V CB -0.380 31.405 31.823 -0.063 0.000 0.651 273 V HN 0.254 nan 8.190 nan 0.000 0.449 274 M N -0.643 118.902 119.600 -0.092 0.000 2.108 274 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 274 M C 2.245 178.487 176.300 -0.097 0.000 1.066 274 M CA 1.793 57.031 55.300 -0.103 0.000 1.107 274 M CB -1.333 31.186 32.600 -0.134 0.000 1.356 274 M HN 0.352 nan 8.290 nan 0.000 0.406 275 L N 0.039 121.210 121.223 -0.088 0.000 2.012 275 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 275 L C 2.749 179.585 176.870 -0.058 0.000 1.073 275 L CA 1.559 56.355 54.840 -0.072 0.000 0.748 275 L CB -0.254 41.766 42.059 -0.065 0.000 0.891 275 L HN 0.239 nan 8.230 nan 0.000 0.431 276 R N -0.572 119.896 120.500 -0.053 0.000 2.083 276 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 276 R C 2.378 178.651 176.300 -0.044 0.000 1.137 276 R CA 1.943 58.017 56.100 -0.044 0.000 0.951 276 R CB -0.364 29.913 30.300 -0.039 0.000 0.851 276 R HN 0.424 nan 8.270 nan 0.000 0.434 277 R N -0.038 120.432 120.500 -0.050 0.000 2.115 277 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 277 R C 2.307 178.575 176.300 -0.053 0.000 1.100 277 R CA 1.065 57.136 56.100 -0.048 0.000 0.980 277 R CB -0.204 30.067 30.300 -0.048 0.000 0.875 277 R HN 0.208 nan 8.270 nan 0.000 0.445 278 A N 0.683 123.466 122.820 -0.060 0.000 1.898 278 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 278 A C 2.301 179.858 177.584 -0.045 0.000 1.181 278 A CA 1.179 53.182 52.037 -0.056 0.000 0.620 278 A CB -0.459 18.499 19.000 -0.070 0.000 0.819 278 A HN 0.096 nan 8.150 nan 0.000 0.442 279 V N 0.198 120.089 119.914 -0.039 0.000 2.343 279 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 279 V C 2.542 178.612 176.094 -0.039 0.000 1.051 279 V CA 2.319 64.601 62.300 -0.030 0.000 1.036 279 V CB -0.679 31.128 31.823 -0.026 0.000 0.654 279 V HN 0.790 nan 8.190 nan 0.000 0.451 280 E N 0.169 120.343 120.200 -0.043 0.000 2.051 280 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 280 E C 2.489 179.053 176.600 -0.060 0.000 0.991 280 E CA 1.283 57.656 56.400 -0.044 0.000 0.799 280 E CB -0.056 29.620 29.700 -0.040 0.000 0.748 280 E HN 0.501 nan 8.360 nan 0.000 0.449 281 R N -0.054 120.403 120.500 -0.072 0.000 2.075 281 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 281 R C 2.452 178.660 176.300 -0.152 0.000 1.126 281 R CA 1.026 57.063 56.100 -0.105 0.000 0.963 281 R CB -0.325 29.914 30.300 -0.101 0.000 0.858 281 R HN 0.188 nan 8.270 nan 0.000 0.435 282 A N 1.662 124.402 122.820 -0.133 0.000 1.902 282 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 282 A C 2.094 179.616 177.584 -0.103 0.000 1.181 282 A CA 1.570 53.521 52.037 -0.143 0.000 0.623 282 A CB -0.418 18.552 19.000 -0.050 0.000 0.818 282 A HN 0.240 nan 8.150 nan 0.000 0.443 283 K N -0.261 120.099 120.400 -0.066 0.000 2.032 283 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 283 K C 2.151 178.715 176.600 -0.059 0.000 1.048 283 K CA 1.373 57.632 56.287 -0.046 0.000 0.927 283 K CB -0.366 32.114 32.500 -0.034 0.000 0.712 283 K HN 0.361 nan 8.250 nan 0.000 0.441 284 A N 1.298 124.073 122.820 -0.076 0.000 1.933 284 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 284 A C 2.087 179.615 177.584 -0.094 0.000 1.175 284 A CA 1.501 53.493 52.037 -0.075 0.000 0.628 284 A CB -0.409 18.545 19.000 -0.077 0.000 0.814 284 A HN 0.356 nan 8.150 nan 0.000 0.444 285 R N -0.273 120.136 120.500 -0.151 0.000 2.115 285 R HA 0.173 4.513 4.340 -0.000 0.000 0.226 285 R C 1.121 177.359 176.300 -0.103 0.000 1.100 285 R CA 0.445 56.437 56.100 -0.181 0.000 0.980 285 R CB -0.394 29.657 30.300 -0.415 0.000 0.875 285 R HN 0.471 nan 8.270 nan 0.000 0.445 286 A N 1.673 124.449 122.820 -0.074 0.000 2.498 286 A HA 0.201 4.521 4.320 -0.000 0.000 0.239 286 A C 0.055 177.632 177.584 -0.011 0.000 1.068 286 A CA 0.550 52.576 52.037 -0.019 0.000 0.766 286 A CB 0.331 19.334 19.000 0.004 0.000 1.003 286 A HN 0.182 nan 8.150 nan 0.000 0.497 287 K N 0.000 120.404 120.400 0.006 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.288 56.287 0.002 0.000 0.838 287 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543