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 1n5w_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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 3.662 124.240 120.570 0.013 0.000 2.307 2 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 2 I C -2.248 173.887 176.117 0.031 0.000 1.021 2 I CA -2.207 59.105 61.300 0.019 0.000 1.224 2 I CB 0.350 38.356 38.000 0.012 0.000 1.376 2 I HN 0.110 nan 8.210 nan 0.000 0.470 3 P HA 0.206 nan 4.420 nan 0.000 0.274 3 P C 0.331 177.685 177.300 0.090 0.000 1.237 3 P CA -0.253 62.895 63.100 0.080 0.000 0.793 3 P CB 0.689 32.472 31.700 0.138 0.000 0.977 4 G N 0.707 109.563 108.800 0.094 0.000 2.527 4 G HA2 0.205 4.165 3.960 -0.000 0.000 0.248 4 G HA3 0.205 4.165 3.960 -0.000 0.000 0.248 4 G C -0.099 174.893 174.900 0.154 0.000 1.231 4 G CA -0.261 44.892 45.100 0.088 0.000 0.838 4 G HN 0.451 nan 8.290 nan 0.000 0.570 5 S N -0.192 115.542 115.700 0.057 0.000 2.561 5 S HA 0.338 4.808 4.470 -0.000 0.000 0.294 5 S C -0.292 174.357 174.600 0.082 0.000 1.294 5 S CA 0.576 58.760 58.200 -0.027 0.000 1.055 5 S CB -0.181 62.979 63.200 -0.065 0.000 0.819 5 S HN 0.648 nan 8.310 nan 0.000 0.503 6 F N -0.613 119.310 119.950 -0.046 0.000 2.686 6 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 6 F C -1.072 174.692 175.800 -0.060 0.000 1.128 6 F CA -1.481 56.477 58.000 -0.070 0.000 0.946 6 F CB 0.818 39.807 39.000 -0.019 0.000 1.336 6 F HN 0.214 nan 8.300 nan 0.000 0.457 7 D N 0.608 121.054 120.400 0.076 0.000 2.193 7 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 7 D C -1.660 174.832 176.300 0.321 0.000 1.034 7 D CA 0.106 54.150 54.000 0.075 0.000 0.902 7 D CB 1.698 42.542 40.800 0.074 0.000 1.182 7 D HN 0.659 nan 8.370 nan 0.000 0.436 8 Y N 1.719 121.993 120.300 -0.044 0.000 2.376 8 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 8 Y C -0.857 174.899 175.900 -0.240 0.000 0.965 8 Y CA -0.480 57.655 58.100 0.059 0.000 1.078 8 Y CB 1.030 39.561 38.460 0.118 0.000 1.193 8 Y HN 0.346 nan 8.280 nan 0.000 0.452 9 H N 5.786 124.647 119.070 -0.348 0.000 2.637 9 H HA 0.501 5.057 4.556 -0.000 0.000 0.363 9 H C -0.801 174.247 175.328 -0.466 0.000 1.131 9 H CA -1.087 54.790 56.048 -0.286 0.000 1.183 9 H CB 2.154 31.853 29.762 -0.106 0.000 1.637 9 H HN 0.614 nan 8.280 nan 0.000 0.531 10 R N 2.623 123.017 120.500 -0.176 0.000 2.564 10 R HA 0.229 4.569 4.340 -0.000 0.000 0.282 10 R C -2.557 173.719 176.300 -0.040 0.000 1.573 10 R CA -1.646 54.372 56.100 -0.137 0.000 1.588 10 R CB 1.055 31.295 30.300 -0.099 0.000 1.154 10 R HN 0.418 nan 8.270 nan 0.000 0.606 11 P HA 0.032 nan 4.420 nan 0.000 0.269 11 P C -0.284 177.009 177.300 -0.012 0.000 1.209 11 P CA -0.093 62.998 63.100 -0.015 0.000 0.776 11 P CB 1.158 32.843 31.700 -0.024 0.000 0.876 12 K N 0.176 120.572 120.400 -0.006 0.000 2.379 12 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 12 K C 0.820 177.417 176.600 -0.005 0.000 1.031 12 K CA 0.305 56.590 56.287 -0.003 0.000 1.037 12 K CB 0.232 32.733 32.500 0.001 0.000 0.824 12 K HN 0.624 nan 8.250 nan 0.000 0.516 13 S N -1.226 114.469 115.700 -0.008 0.000 2.607 13 S HA 0.353 4.823 4.470 -0.000 0.000 0.273 13 S C 0.786 175.379 174.600 -0.013 0.000 1.148 13 S CA -0.891 57.303 58.200 -0.009 0.000 0.833 13 S CB 0.908 64.103 63.200 -0.009 0.000 1.130 13 S HN -0.024 nan 8.310 nan 0.000 0.470 14 I N 1.218 121.780 120.570 -0.013 0.000 2.151 14 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 14 I C 2.929 179.036 176.117 -0.017 0.000 1.080 14 I CA 1.953 63.244 61.300 -0.015 0.000 1.339 14 I CB -0.779 37.213 38.000 -0.013 0.000 1.039 14 I HN 0.887 nan 8.210 nan 0.000 0.409 15 A N 0.390 123.201 122.820 -0.015 0.000 1.940 15 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 15 A C 1.897 179.469 177.584 -0.022 0.000 1.176 15 A CA 2.258 54.285 52.037 -0.017 0.000 0.631 15 A CB -0.606 18.386 19.000 -0.014 0.000 0.814 15 A HN 0.366 nan 8.150 nan 0.000 0.446 16 D N -0.175 120.212 120.400 -0.021 0.000 2.144 16 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 16 D C 2.210 178.486 176.300 -0.039 0.000 0.978 16 D CA 1.341 55.325 54.000 -0.027 0.000 0.833 16 D CB -0.355 40.434 40.800 -0.020 0.000 0.961 16 D HN 0.421 nan 8.370 nan 0.000 0.470 17 A N 0.417 123.216 122.820 -0.035 0.000 1.873 17 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 17 A C 2.460 180.015 177.584 -0.049 0.000 1.186 17 A CA 1.153 53.163 52.037 -0.044 0.000 0.616 17 A CB -0.798 18.182 19.000 -0.032 0.000 0.823 17 A HN 0.133 nan 8.150 nan 0.000 0.442 18 V N -0.033 119.859 119.914 -0.036 0.000 2.343 18 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 18 V C 3.065 179.133 176.094 -0.043 0.000 1.051 18 V CA 1.976 64.257 62.300 -0.033 0.000 1.036 18 V CB -1.217 30.592 31.823 -0.022 0.000 0.654 18 V HN 0.621 nan 8.190 nan 0.000 0.451 19 A N -0.553 122.240 122.820 -0.045 0.000 1.940 19 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 19 A C 2.147 179.685 177.584 -0.076 0.000 1.176 19 A CA 1.949 53.956 52.037 -0.051 0.000 0.631 19 A CB -0.521 18.453 19.000 -0.042 0.000 0.814 19 A HN 0.420 nan 8.150 nan 0.000 0.446 20 L N -0.407 120.756 121.223 -0.099 0.000 2.027 20 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 20 L C 2.370 179.140 176.870 -0.166 0.000 1.074 20 L CA 1.498 56.240 54.840 -0.163 0.000 0.745 20 L CB -0.679 41.264 42.059 -0.193 0.000 0.898 20 L HN 0.405 nan 8.230 nan 0.000 0.433 21 L N -1.453 119.700 121.223 -0.117 0.000 2.083 21 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 21 L C 2.267 179.091 176.870 -0.076 0.000 1.083 21 L CA 1.582 56.368 54.840 -0.091 0.000 0.752 21 L CB -0.908 41.119 42.059 -0.054 0.000 0.899 21 L HN 0.268 nan 8.230 nan 0.000 0.433 22 T N -0.726 113.789 114.554 -0.066 0.000 2.737 22 T HA -0.218 4.132 4.350 -0.000 0.000 0.265 22 T C 1.915 176.579 174.700 -0.061 0.000 1.038 22 T CA 1.345 63.415 62.100 -0.050 0.000 1.144 22 T CB -0.086 68.758 68.868 -0.039 0.000 0.866 22 T HN 0.251 nan 8.240 nan 0.000 0.434 23 K N 0.797 121.148 120.400 -0.082 0.000 2.032 23 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 23 K C 1.971 178.508 176.600 -0.105 0.000 1.048 23 K CA 1.273 57.507 56.287 -0.088 0.000 0.927 23 K CB -0.241 32.197 32.500 -0.104 0.000 0.712 23 K HN 0.301 nan 8.250 nan 0.000 0.441 24 L N 0.224 121.356 121.223 -0.151 0.000 2.558 24 L HA 0.137 4.477 4.340 -0.000 0.000 0.225 24 L C 1.196 178.017 176.870 -0.082 0.000 1.128 24 L CA 0.182 54.908 54.840 -0.189 0.000 0.868 24 L CB -0.214 41.617 42.059 -0.379 0.000 1.006 24 L HN 0.575 nan 8.230 nan 0.000 0.454 25 G N 0.521 109.287 108.800 -0.056 0.000 2.575 25 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 25 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 25 G C 0.634 175.533 174.900 -0.001 0.000 1.264 25 G CA 0.150 45.238 45.100 -0.020 0.000 0.935 25 G HN 0.168 nan 8.290 nan 0.000 0.568 26 E N 0.236 120.442 120.200 0.011 0.000 2.338 26 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 26 E C 2.060 178.682 176.600 0.037 0.000 1.007 26 E CA 1.168 57.579 56.400 0.019 0.000 0.849 26 E CB -0.340 29.368 29.700 0.013 0.000 0.774 26 E HN 0.466 nan 8.360 nan 0.000 0.506 27 D N 0.038 120.474 120.400 0.061 0.000 2.351 27 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 27 D C 0.064 176.456 176.300 0.153 0.000 0.968 27 D CA 0.541 54.610 54.000 0.114 0.000 0.899 27 D CB 0.099 41.008 40.800 0.181 0.000 0.907 27 D HN 0.075 nan 8.370 nan 0.000 0.514 28 A N 0.027 122.905 122.820 0.097 0.000 2.342 28 A HA 0.719 5.039 4.320 -0.000 0.000 0.323 28 A C -0.153 177.455 177.584 0.040 0.000 1.125 28 A CA -0.597 51.496 52.037 0.094 0.000 0.785 28 A CB 1.341 20.341 19.000 0.000 0.000 1.221 28 A HN -0.051 nan 8.150 nan 0.000 0.463 29 R N 1.959 122.479 120.500 0.033 0.000 2.599 29 R HA 0.515 4.855 4.340 -0.000 0.000 0.295 29 R C -2.898 173.407 176.300 0.009 0.000 0.963 29 R CA -1.945 54.162 56.100 0.012 0.000 0.883 29 R CB 2.044 32.343 30.300 -0.001 0.000 1.171 29 R HN 0.444 nan 8.270 nan 0.000 0.450 30 P HA -0.028 nan 4.420 nan 0.000 0.266 30 P C -1.098 176.212 177.300 0.017 0.000 1.195 30 P CA -0.253 62.853 63.100 0.010 0.000 0.768 30 P CB 0.536 32.243 31.700 0.012 0.000 0.838 31 L N 2.802 124.040 121.223 0.025 0.000 2.298 31 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 31 L C 0.207 177.110 176.870 0.055 0.000 1.013 31 L CA -0.403 54.463 54.840 0.043 0.000 0.824 31 L CB 0.819 42.918 42.059 0.067 0.000 1.221 31 L HN 0.482 nan 8.230 nan 0.000 0.418 32 A N 3.774 126.631 122.820 0.061 0.000 3.110 32 A HA 0.565 4.885 4.320 -0.000 0.000 0.206 32 A C 1.386 179.023 177.584 0.088 0.000 2.150 32 A CA 0.483 52.557 52.037 0.061 0.000 1.708 32 A CB -1.103 17.925 19.000 0.047 0.000 1.207 32 A HN 0.772 nan 8.150 nan 0.000 0.367 33 G N -1.550 107.309 108.800 0.099 0.000 2.650 33 G HA2 0.350 4.310 3.960 -0.000 0.000 0.214 33 G HA3 0.350 4.310 3.960 -0.000 0.000 0.214 33 G C 1.254 176.318 174.900 0.273 0.000 1.136 33 G CA 0.954 46.136 45.100 0.137 0.000 0.789 33 G HN 2.041 nan 8.290 nan 0.000 0.536 34 G N -0.474 108.445 108.800 0.199 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 0.738 175.711 174.900 0.122 0.000 0.975 34 G CA 0.922 46.111 45.100 0.148 0.000 0.644 34 G HN 0.604 nan 8.290 nan 0.000 0.537 35 H N -0.219 118.887 119.070 0.061 0.000 2.526 35 H HA 0.488 5.044 4.556 -0.000 0.000 0.274 35 H C 2.208 177.591 175.328 0.091 0.000 0.999 35 H CA 1.052 57.142 56.048 0.070 0.000 1.157 35 H CB 0.623 30.426 29.762 0.068 0.000 1.407 35 H HN 0.375 nan 8.280 nan 0.000 0.568 36 S N -0.762 115.032 115.700 0.157 0.000 2.613 36 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 36 S C 1.712 176.357 174.600 0.076 0.000 1.073 36 S CA -0.122 58.158 58.200 0.134 0.000 0.899 36 S CB 0.354 63.654 63.200 0.167 0.000 0.818 36 S HN 0.225 nan 8.310 nan 0.000 0.484 37 L N 2.433 123.689 121.223 0.056 0.000 2.095 37 L HA 0.257 4.597 4.340 -0.000 0.000 0.204 37 L C 1.740 178.598 176.870 -0.020 0.000 1.080 37 L CA 1.609 56.458 54.840 0.016 0.000 0.759 37 L CB -0.527 41.538 42.059 0.010 0.000 0.914 37 L HN 0.246 nan 8.230 nan 0.000 0.439 38 I N 0.049 120.598 120.570 -0.034 0.000 2.286 38 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 38 I C -0.429 175.661 176.117 -0.044 0.000 1.115 38 I CA 0.934 62.200 61.300 -0.056 0.000 1.392 38 I CB -1.500 36.452 38.000 -0.080 0.000 1.065 38 I HN 0.265 nan 8.210 nan 0.000 0.418 39 P HA -0.158 nan 4.420 nan 0.000 0.217 39 P C 1.821 179.118 177.300 -0.004 0.000 1.150 39 P CA 1.468 64.560 63.100 -0.013 0.000 0.832 39 P CB -0.173 31.535 31.700 0.013 0.000 0.787 40 I N -5.744 114.822 120.570 -0.007 0.000 2.928 40 I HA -0.021 4.149 4.170 -0.000 0.000 0.266 40 I C 1.996 178.098 176.117 -0.025 0.000 1.234 40 I CA 1.208 62.496 61.300 -0.020 0.000 1.483 40 I CB -0.780 37.197 38.000 -0.039 0.000 1.097 40 I HN -0.168 nan 8.210 nan 0.000 0.455 41 M N 1.251 120.836 119.600 -0.026 0.000 2.200 41 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 41 M C 2.163 178.464 176.300 0.001 0.000 1.066 41 M CA 1.782 57.070 55.300 -0.021 0.000 1.127 41 M CB -0.239 32.336 32.600 -0.041 0.000 1.379 41 M HN 0.131 nan 8.290 nan 0.000 0.420 42 K N -0.190 120.210 120.400 -0.000 0.000 2.211 42 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 42 K C 1.697 178.301 176.600 0.006 0.000 1.050 42 K CA 1.688 57.979 56.287 0.007 0.000 0.945 42 K CB -0.252 32.249 32.500 0.002 0.000 0.732 42 K HN 0.450 nan 8.250 nan 0.000 0.451 43 T N -2.200 112.354 114.554 0.000 0.000 3.086 43 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 43 T C 0.394 175.092 174.700 -0.004 0.000 1.074 43 T CA -0.439 61.660 62.100 -0.001 0.000 0.988 43 T CB -0.055 68.811 68.868 -0.003 0.000 0.988 43 T HN 0.138 nan 8.240 nan 0.000 0.530 44 R N -0.244 120.254 120.500 -0.003 0.000 3.741 44 R HA -0.129 4.211 4.340 -0.000 0.000 0.292 44 R C 0.713 177.003 176.300 -0.017 0.000 1.176 44 R CA 0.411 56.509 56.100 -0.005 0.000 0.794 44 R CB -1.891 28.410 30.300 0.002 0.000 1.213 44 R HN 0.297 nan 8.270 nan 0.000 0.494 45 L N -0.294 120.913 121.223 -0.028 0.000 2.141 45 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 45 L C 1.200 178.038 176.870 -0.053 0.000 1.094 45 L CA 2.073 56.885 54.840 -0.047 0.000 0.763 45 L CB -0.617 41.403 42.059 -0.065 0.000 0.908 45 L HN 0.368 nan 8.230 nan 0.000 0.437 46 A N -1.063 121.731 122.820 -0.044 0.000 2.331 46 A HA 0.581 4.901 4.320 -0.000 0.000 0.320 46 A C 0.100 177.671 177.584 -0.023 0.000 1.138 46 A CA -0.084 51.929 52.037 -0.040 0.000 0.790 46 A CB 0.606 19.577 19.000 -0.049 0.000 1.206 46 A HN 0.286 nan 8.150 nan 0.000 0.470 47 T N 0.670 115.217 114.554 -0.012 0.000 3.630 47 T HA 0.453 4.803 4.350 -0.000 0.000 0.238 47 T C -2.471 172.239 174.700 0.016 0.000 1.195 47 T CA -1.111 60.994 62.100 0.008 0.000 1.433 47 T CB -0.023 68.853 68.868 0.014 0.000 0.940 47 T HN 0.505 nan 8.240 nan 0.000 0.641 48 P HA 0.261 nan 4.420 nan 0.000 0.268 48 P C 0.365 177.698 177.300 0.054 0.000 1.205 48 P CA -0.056 63.055 63.100 0.018 0.000 0.771 48 P CB 1.193 32.877 31.700 -0.026 0.000 0.858 49 E N 0.459 120.697 120.200 0.064 0.000 2.442 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 49 E C 0.234 176.704 176.600 -0.217 0.000 1.030 49 E CA 0.866 57.247 56.400 -0.032 0.000 0.869 49 E CB 0.043 29.707 29.700 -0.059 0.000 0.857 49 E HN 0.580 nan 8.360 nan 0.000 0.505 50 H N -0.444 118.738 119.070 0.186 0.000 2.856 50 H HA 0.383 4.939 4.556 -0.000 0.000 0.355 50 H C -0.429 174.985 175.328 0.144 0.000 1.079 50 H CA -0.514 55.686 56.048 0.252 0.000 1.240 50 H CB 1.655 31.532 29.762 0.192 0.000 1.701 50 H HN -0.121 nan 8.280 nan 0.000 0.527 51 L N 2.821 124.233 121.223 0.315 0.000 2.313 51 L HA 0.371 4.711 4.340 -0.000 0.000 0.283 51 L C -0.081 176.904 176.870 0.191 0.000 1.013 51 L CA -1.083 53.838 54.840 0.134 0.000 0.816 51 L CB 2.089 44.142 42.059 -0.011 0.000 1.236 51 L HN 0.262 nan 8.230 nan 0.000 0.419 52 V N 2.096 122.055 119.914 0.075 0.000 2.259 52 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 52 V C -0.068 176.012 176.094 -0.023 0.000 1.051 52 V CA -0.534 61.775 62.300 0.014 0.000 0.830 52 V CB 1.061 32.863 31.823 -0.035 0.000 1.080 52 V HN 0.620 nan 8.190 nan 0.000 0.467 53 D N 3.719 124.063 120.400 -0.092 0.000 2.383 53 D HA 0.163 4.803 4.640 -0.000 0.000 0.252 53 D C 0.826 177.110 176.300 -0.027 0.000 1.166 53 D CA 0.026 54.002 54.000 -0.039 0.000 0.879 53 D CB 1.578 42.340 40.800 -0.063 0.000 1.164 53 D HN 0.426 nan 8.370 nan 0.000 0.462 54 L N 4.302 125.530 121.223 0.008 0.000 2.611 54 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 54 L C 2.316 179.195 176.870 0.016 0.000 1.137 54 L CA -0.161 54.682 54.840 0.005 0.000 0.901 54 L CB -0.209 41.854 42.059 0.007 0.000 1.098 54 L HN 0.395 nan 8.230 nan 0.000 0.456 55 R N -0.570 119.950 120.500 0.033 0.000 2.152 55 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 55 R C 0.618 176.937 176.300 0.031 0.000 1.117 55 R CA 1.461 57.587 56.100 0.043 0.000 0.981 55 R CB -0.386 29.956 30.300 0.071 0.000 0.870 55 R HN 0.212 nan 8.270 nan 0.000 0.451 56 D N 0.887 121.300 120.400 0.022 0.000 2.340 56 D HA 0.144 4.784 4.640 -0.000 0.000 0.220 56 D C 0.164 176.470 176.300 0.010 0.000 1.039 56 D CA 0.378 54.388 54.000 0.018 0.000 0.866 56 D CB 0.225 41.035 40.800 0.016 0.000 0.913 56 D HN 0.318 nan 8.370 nan 0.000 0.523 57 I N 0.918 121.492 120.570 0.007 0.000 2.268 57 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 57 I C 1.766 177.884 176.117 0.002 0.000 1.125 57 I CA -0.484 60.817 61.300 0.001 0.000 1.236 57 I CB 1.276 39.274 38.000 -0.003 0.000 1.469 57 I HN -0.135 nan 8.210 nan 0.000 0.512 58 G N 3.487 112.288 108.800 0.002 0.000 2.432 58 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 58 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 58 G C 1.175 176.073 174.900 -0.003 0.000 1.135 58 G CA 0.427 45.528 45.100 0.002 0.000 0.767 58 G HN 0.495 nan 8.290 nan 0.000 0.550 59 D N 0.233 120.629 120.400 -0.006 0.000 2.265 59 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 59 D C 2.324 178.617 176.300 -0.011 0.000 0.977 59 D CA 0.472 54.466 54.000 -0.010 0.000 0.871 59 D CB 0.001 40.794 40.800 -0.011 0.000 0.925 59 D HN 0.316 nan 8.370 nan 0.000 0.485 60 L N -0.078 121.140 121.223 -0.009 0.000 2.558 60 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 60 L C 0.274 177.138 176.870 -0.010 0.000 1.128 60 L CA 0.013 54.846 54.840 -0.012 0.000 0.868 60 L CB 0.599 42.652 42.059 -0.010 0.000 1.006 60 L HN -0.238 nan 8.230 nan 0.000 0.454 61 V N -0.026 119.885 119.914 -0.006 0.000 2.417 61 V HA 0.858 4.978 4.120 -0.000 0.000 0.291 61 V C 0.302 176.392 176.094 -0.007 0.000 1.024 61 V CA -0.459 61.840 62.300 -0.002 0.000 0.861 61 V CB 1.182 33.009 31.823 0.008 0.000 0.985 61 V HN 0.267 nan 8.190 nan 0.000 0.436 62 G N 4.210 113.005 108.800 -0.008 0.000 2.347 62 G HA2 0.419 4.379 3.960 -0.000 0.000 0.303 62 G HA3 0.419 4.379 3.960 -0.000 0.000 0.303 62 G C -1.824 173.067 174.900 -0.015 0.000 1.481 62 G CA -0.778 44.313 45.100 -0.015 0.000 0.914 62 G HN 0.565 nan 8.290 nan 0.000 0.638 63 I N 1.060 121.614 120.570 -0.026 0.000 2.468 63 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 63 I C 0.162 176.221 176.117 -0.097 0.000 1.038 63 I CA -0.738 60.550 61.300 -0.020 0.000 1.083 63 I CB 1.998 40.017 38.000 0.031 0.000 1.223 63 I HN 0.736 nan 8.210 nan 0.000 0.443 64 R N 4.353 124.800 120.500 -0.088 0.000 2.744 64 R HA 0.599 4.939 4.340 -0.000 0.000 0.279 64 R C -1.160 175.067 176.300 -0.122 0.000 0.977 64 R CA -0.852 55.155 56.100 -0.155 0.000 0.906 64 R CB 2.184 32.419 30.300 -0.108 0.000 1.197 64 R HN 0.463 nan 8.270 nan 0.000 0.463 65 E N 1.700 121.784 120.200 -0.194 0.000 2.200 65 E HA 0.096 4.446 4.350 -0.000 0.000 0.283 65 E C -1.237 175.344 176.600 -0.031 0.000 1.015 65 E CA -0.357 56.011 56.400 -0.053 0.000 0.819 65 E CB 1.081 30.743 29.700 -0.063 0.000 1.081 65 E HN 0.586 nan 8.360 nan 0.000 0.397 66 E N 3.831 124.034 120.200 0.005 0.000 2.294 66 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 66 E C 0.090 176.694 176.600 0.007 0.000 0.896 66 E CA 0.067 56.465 56.400 -0.004 0.000 0.802 66 E CB 0.899 30.593 29.700 -0.010 0.000 1.267 66 E HN 0.801 nan 8.360 nan 0.000 0.406 67 G N 3.064 111.867 108.800 0.005 0.000 2.611 67 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.301 67 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.301 67 G C 0.746 175.655 174.900 0.015 0.000 1.233 67 G CA 0.711 45.815 45.100 0.006 0.000 0.993 67 G HN 0.821 nan 8.290 nan 0.000 0.553 68 T N -1.141 113.419 114.554 0.009 0.000 3.188 68 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 68 T C 0.178 174.884 174.700 0.010 0.000 1.077 68 T CA 1.061 63.167 62.100 0.010 0.000 0.967 68 T CB 0.079 68.946 68.868 -0.001 0.000 1.006 68 T HN 0.558 nan 8.240 nan 0.000 0.552 69 D N 0.812 121.223 120.400 0.018 0.000 2.374 69 D HA 0.512 5.152 4.640 -0.000 0.000 0.239 69 D C -0.742 175.594 176.300 0.060 0.000 0.991 69 D CA -0.592 53.421 54.000 0.022 0.000 0.960 69 D CB 2.546 43.352 40.800 0.009 0.000 1.284 69 D HN -0.003 nan 8.370 nan 0.000 0.512 70 V N 1.143 121.099 119.914 0.070 0.000 2.427 70 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 70 V C 0.052 176.182 176.094 0.059 0.000 1.034 70 V CA -0.682 61.686 62.300 0.114 0.000 0.893 70 V CB 1.719 33.655 31.823 0.188 0.000 0.982 70 V HN 0.261 nan 8.190 nan 0.000 0.452 71 V N 6.678 126.615 119.914 0.039 0.000 2.384 71 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 71 V C -0.201 175.899 176.094 0.009 0.000 1.020 71 V CA -0.354 61.955 62.300 0.015 0.000 0.850 71 V CB 1.540 33.363 31.823 0.000 0.000 0.987 71 V HN 0.667 nan 8.190 nan 0.000 0.436 72 I N 3.998 124.571 120.570 0.005 0.000 2.362 72 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 72 I C 1.040 177.144 176.117 -0.022 0.000 0.994 72 I CA -0.439 60.859 61.300 -0.003 0.000 1.158 72 I CB 1.719 39.719 38.000 0.001 0.000 1.315 72 I HN 0.702 nan 8.210 nan 0.000 0.451 73 G N 3.564 112.351 108.800 -0.022 0.000 2.432 73 G HA2 0.282 4.242 3.960 -0.000 0.000 0.239 73 G HA3 0.282 4.242 3.960 -0.000 0.000 0.239 73 G C 0.999 175.876 174.900 -0.038 0.000 1.291 73 G CA 0.060 45.143 45.100 -0.029 0.000 0.863 73 G HN 0.870 nan 8.290 nan 0.000 0.560 74 A N 2.732 125.521 122.820 -0.052 0.000 2.076 74 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 74 A C 2.068 179.629 177.584 -0.040 0.000 1.160 74 A CA 1.138 53.135 52.037 -0.066 0.000 0.653 74 A CB -0.144 18.809 19.000 -0.078 0.000 0.801 74 A HN 0.539 nan 8.150 nan 0.000 0.455 75 M N 0.525 120.113 119.600 -0.021 0.000 2.494 75 M HA 0.060 4.540 4.480 -0.000 0.000 0.232 75 M C -0.038 176.264 176.300 0.003 0.000 1.137 75 M CA 0.409 55.707 55.300 -0.003 0.000 1.012 75 M CB -0.897 31.706 32.600 0.005 0.000 1.567 75 M HN 0.163 nan 8.290 nan 0.000 0.486 76 T N 2.514 117.065 114.554 -0.005 0.000 2.888 76 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 76 T C 0.936 175.640 174.700 0.006 0.000 1.001 76 T CA 0.076 62.179 62.100 0.004 0.000 1.147 76 T CB 0.542 69.408 68.868 -0.003 0.000 0.931 76 T HN 0.452 nan 8.240 nan 0.000 0.541 77 T N 2.028 116.596 114.554 0.024 0.000 2.899 77 T HA 0.194 4.544 4.350 -0.000 0.000 0.284 77 T C 1.427 176.133 174.700 0.009 0.000 1.004 77 T CA -1.022 61.093 62.100 0.025 0.000 1.043 77 T CB 0.975 69.879 68.868 0.060 0.000 1.013 77 T HN 0.401 nan 8.240 nan 0.000 0.518 78 Q N 0.631 120.425 119.800 -0.010 0.000 2.077 78 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 78 Q C 2.017 177.984 176.000 -0.054 0.000 0.989 78 Q CA 2.384 58.163 55.803 -0.040 0.000 0.853 78 Q CB -0.914 27.793 28.738 -0.053 0.000 0.907 78 Q HN 1.023 nan 8.270 nan 0.000 0.418 79 H N 0.607 119.589 119.070 -0.147 0.000 2.353 79 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 79 H C 1.875 177.136 175.328 -0.112 0.000 1.103 79 H CA 2.210 58.136 56.048 -0.203 0.000 1.293 79 H CB -0.028 29.521 29.762 -0.356 0.000 1.372 79 H HN 0.281 nan 8.280 nan 0.000 0.501 80 A N 0.528 123.359 122.820 0.019 0.000 1.930 80 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 80 A C 2.524 180.074 177.584 -0.056 0.000 1.175 80 A CA 1.410 53.446 52.037 -0.002 0.000 0.627 80 A CB -0.771 18.262 19.000 0.056 0.000 0.815 80 A HN 0.483 nan 8.150 nan 0.000 0.443 81 L N -0.650 120.539 121.223 -0.056 0.000 2.012 81 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 81 L C 2.480 179.294 176.870 -0.093 0.000 1.073 81 L CA 1.523 56.328 54.840 -0.058 0.000 0.748 81 L CB -0.602 41.423 42.059 -0.058 0.000 0.891 81 L HN 0.353 nan 8.230 nan 0.000 0.431 82 I N -0.055 120.428 120.570 -0.145 0.000 2.286 82 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 82 I C 2.376 178.389 176.117 -0.174 0.000 1.115 82 I CA 1.403 62.603 61.300 -0.166 0.000 1.392 82 I CB -0.631 37.241 38.000 -0.213 0.000 1.065 82 I HN 0.280 nan 8.210 nan 0.000 0.418 83 G N -0.607 108.061 108.800 -0.219 0.000 2.813 83 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.209 83 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.209 83 G C 0.785 175.642 174.900 -0.072 0.000 1.150 83 G CA 0.016 45.015 45.100 -0.169 0.000 0.785 83 G HN 0.291 nan 8.290 nan 0.000 0.535 84 S N 0.658 116.331 115.700 -0.046 0.000 2.422 84 S HA 0.188 4.658 4.470 -0.000 0.000 0.283 84 S C 0.955 175.566 174.600 0.017 0.000 1.163 84 S CA -0.609 57.599 58.200 0.013 0.000 1.054 84 S CB 0.566 63.795 63.200 0.048 0.000 0.967 84 S HN 0.191 nan 8.310 nan 0.000 0.499 85 D N 4.056 124.478 120.400 0.037 0.000 2.144 85 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 85 D C 1.317 177.645 176.300 0.047 0.000 0.978 85 D CA 0.978 54.994 54.000 0.028 0.000 0.833 85 D CB -0.212 40.611 40.800 0.037 0.000 0.961 85 D HN 0.726 nan 8.370 nan 0.000 0.470 86 F N 1.399 121.330 119.950 -0.032 0.000 2.102 86 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 86 F C 2.109 177.887 175.800 -0.037 0.000 1.105 86 F CA 1.178 59.160 58.000 -0.030 0.000 1.239 86 F CB -0.308 38.677 39.000 -0.025 0.000 0.991 86 F HN -0.129 nan 8.300 nan 0.000 0.474 87 L N -0.037 121.134 121.223 -0.085 0.000 2.083 87 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 87 L C 2.771 179.508 176.870 -0.221 0.000 1.083 87 L CA 1.064 55.786 54.840 -0.197 0.000 0.752 87 L CB -1.097 40.937 42.059 -0.043 0.000 0.899 87 L HN 0.305 nan 8.230 nan 0.000 0.433 88 A N -0.108 122.619 122.820 -0.155 0.000 1.972 88 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 88 A C 2.475 179.946 177.584 -0.189 0.000 1.169 88 A CA 1.690 53.635 52.037 -0.153 0.000 0.635 88 A CB -0.477 18.466 19.000 -0.094 0.000 0.810 88 A HN 0.425 nan 8.150 nan 0.000 0.446 89 A N -0.683 122.010 122.820 -0.212 0.000 1.898 89 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 89 A C 2.121 179.559 177.584 -0.243 0.000 1.183 89 A CA 1.519 53.434 52.037 -0.204 0.000 0.622 89 A CB -0.176 18.716 19.000 -0.180 0.000 0.824 89 A HN 0.444 nan 8.150 nan 0.000 0.444 90 K N -1.675 118.502 120.400 -0.372 0.000 2.335 90 K HA 0.375 4.695 4.320 -0.000 0.000 0.195 90 K C -0.388 176.108 176.600 -0.175 0.000 1.058 90 K CA 0.313 56.414 56.287 -0.310 0.000 0.988 90 K CB 0.441 32.608 32.500 -0.554 0.000 0.880 90 K HN 0.328 nan 8.250 nan 0.000 0.513 91 L N 2.127 123.220 121.223 -0.216 0.000 2.574 91 L HA 0.184 4.524 4.340 -0.000 0.000 0.258 91 L C -2.087 174.651 176.870 -0.220 0.000 1.520 91 L CA -0.994 53.754 54.840 -0.154 0.000 0.775 91 L CB 1.728 43.706 42.059 -0.136 0.000 1.028 91 L HN -0.127 nan 8.230 nan 0.000 0.516 92 P HA -0.170 nan 4.420 nan 0.000 0.222 92 P C 1.568 178.632 177.300 -0.393 0.000 1.147 92 P CA 1.096 63.901 63.100 -0.491 0.000 0.790 92 P CB 0.703 31.905 31.700 -0.831 0.000 0.780 93 I N -0.669 119.698 120.570 -0.338 0.000 2.567 93 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 93 I C 2.165 178.269 176.117 -0.021 0.000 1.184 93 I CA 0.874 62.172 61.300 -0.003 0.000 1.451 93 I CB -0.157 37.925 38.000 0.137 0.000 1.089 93 I HN -0.194 nan 8.210 nan 0.000 0.441 94 I N 0.332 120.855 120.570 -0.078 0.000 2.163 94 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 94 I C 2.699 178.763 176.117 -0.088 0.000 1.081 94 I CA 1.250 62.501 61.300 -0.081 0.000 1.353 94 I CB -0.577 37.378 38.000 -0.074 0.000 1.054 94 I HN 0.207 nan 8.210 nan 0.000 0.407 95 R N 1.264 121.714 120.500 -0.084 0.000 2.096 95 R HA -0.279 4.061 4.340 -0.000 0.000 0.240 95 R C 2.238 178.508 176.300 -0.051 0.000 1.139 95 R CA 2.294 58.349 56.100 -0.075 0.000 0.952 95 R CB -0.306 29.950 30.300 -0.074 0.000 0.854 95 R HN 0.400 nan 8.270 nan 0.000 0.436 96 E N -0.762 119.432 120.200 -0.010 0.000 2.085 96 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 96 E C 1.482 178.079 176.600 -0.006 0.000 0.994 96 E CA 2.017 58.442 56.400 0.042 0.000 0.801 96 E CB 0.014 29.805 29.700 0.153 0.000 0.743 96 E HN 0.374 nan 8.360 nan 0.000 0.453 97 T N -0.200 114.294 114.554 -0.100 0.000 2.770 97 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 97 T C 2.077 176.633 174.700 -0.240 0.000 1.039 97 T CA 1.172 63.068 62.100 -0.341 0.000 1.142 97 T CB -0.228 68.310 68.868 -0.549 0.000 0.868 97 T HN 0.076 nan 8.240 nan 0.000 0.435 98 S N 1.485 117.089 115.700 -0.161 0.000 2.383 98 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 98 S C 1.912 176.455 174.600 -0.096 0.000 1.030 98 S CA 0.839 58.965 58.200 -0.123 0.000 1.002 98 S CB -0.483 62.654 63.200 -0.106 0.000 0.829 98 S HN 0.358 nan 8.310 nan 0.000 0.467 99 L N 0.698 121.874 121.223 -0.077 0.000 2.456 99 L HA 0.039 4.379 4.340 -0.000 0.000 0.224 99 L C 1.291 178.140 176.870 -0.034 0.000 1.148 99 L CA 0.660 55.469 54.840 -0.053 0.000 0.825 99 L CB -0.270 41.766 42.059 -0.037 0.000 0.937 99 L HN 0.286 nan 8.230 nan 0.000 0.450 100 L N -0.673 120.528 121.223 -0.037 0.000 2.667 100 L HA 0.222 4.562 4.340 -0.000 0.000 0.232 100 L C 0.339 177.190 176.870 -0.030 0.000 1.138 100 L CA -0.116 54.721 54.840 -0.005 0.000 0.921 100 L CB 0.399 42.499 42.059 0.068 0.000 1.180 100 L HN 0.091 nan 8.230 nan 0.000 0.487 101 I N 0.427 120.960 120.570 -0.062 0.000 2.321 101 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 101 I C 1.070 177.145 176.117 -0.070 0.000 0.998 101 I CA -0.248 61.009 61.300 -0.070 0.000 1.227 101 I CB 1.211 39.169 38.000 -0.071 0.000 1.368 101 I HN 0.221 nan 8.210 nan 0.000 0.466 102 A N 5.864 128.626 122.820 -0.096 0.000 5.479 102 A HA -0.295 4.025 4.320 -0.000 0.000 0.301 102 A C -0.176 177.381 177.584 -0.046 0.000 1.961 102 A CA 1.577 53.566 52.037 -0.079 0.000 0.716 102 A CB -1.208 17.765 19.000 -0.046 0.000 1.266 102 A HN 0.964 nan 8.150 nan 0.000 0.372 103 D N -2.823 117.563 120.400 -0.023 0.000 2.677 103 D HA 0.627 5.267 4.640 -0.000 0.000 0.298 103 D C -2.327 173.972 176.300 -0.003 0.000 1.250 103 D CA -0.570 53.426 54.000 -0.007 0.000 0.888 103 D CB 0.244 41.050 40.800 0.010 0.000 1.397 103 D HN 0.138 nan 8.370 nan 0.000 0.461 104 P HA -0.135 nan 4.420 nan 0.000 0.215 104 P C 1.166 178.510 177.300 0.073 0.000 1.157 104 P CA 1.770 64.879 63.100 0.014 0.000 0.868 104 P CB 0.160 31.898 31.700 0.064 0.000 0.788 105 Q N -1.026 118.847 119.800 0.121 0.000 2.050 105 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 105 Q C 2.004 178.029 176.000 0.040 0.000 0.980 105 Q CA 1.416 57.308 55.803 0.149 0.000 0.840 105 Q CB -1.012 27.797 28.738 0.119 0.000 0.898 105 Q HN 0.178 nan 8.270 nan 0.000 0.424 106 I N 0.304 120.872 120.570 -0.002 0.000 2.226 106 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 106 I C 1.927 177.951 176.117 -0.154 0.000 1.100 106 I CA 1.443 62.667 61.300 -0.127 0.000 1.374 106 I CB -0.466 37.545 38.000 0.019 0.000 1.057 106 I HN 0.105 nan 8.210 nan 0.000 0.413 107 R N -1.214 119.239 120.500 -0.078 0.000 2.189 107 R HA -0.154 4.186 4.340 -0.000 0.000 0.223 107 R C 2.054 178.308 176.300 -0.078 0.000 1.092 107 R CA 0.899 56.949 56.100 -0.084 0.000 0.989 107 R CB -0.349 29.895 30.300 -0.094 0.000 0.876 107 R HN 0.308 nan 8.270 nan 0.000 0.457 108 Y N -0.397 119.860 120.300 -0.072 0.000 2.373 108 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 108 Y C 2.130 177.956 175.900 -0.123 0.000 1.129 108 Y CA 1.025 59.054 58.100 -0.118 0.000 1.226 108 Y CB 0.235 38.592 38.460 -0.171 0.000 1.000 108 Y HN -0.032 nan 8.280 nan 0.000 0.549 109 M N -1.833 117.730 119.600 -0.060 0.000 2.800 109 M HA 0.271 4.751 4.480 -0.000 0.000 0.257 109 M C 1.286 177.527 176.300 -0.097 0.000 1.309 109 M CA 0.423 55.650 55.300 -0.123 0.000 1.202 109 M CB -1.010 31.383 32.600 -0.345 0.000 1.273 109 M HN 0.006 nan 8.290 nan 0.000 0.528 110 G N 1.970 110.681 108.800 -0.149 0.000 2.441 110 G HA2 0.317 4.277 3.960 -0.000 0.000 0.243 110 G HA3 0.317 4.277 3.960 -0.000 0.000 0.243 110 G C 0.052 174.948 174.900 -0.007 0.000 1.281 110 G CA -0.031 45.046 45.100 -0.038 0.000 0.854 110 G HN 0.395 nan 8.290 nan 0.000 0.560 111 T N 0.313 114.875 114.554 0.014 0.000 2.945 111 T HA 0.384 4.734 4.350 -0.000 0.000 0.286 111 T C 1.534 176.228 174.700 -0.009 0.000 1.025 111 T CA -0.861 61.241 62.100 0.003 0.000 1.039 111 T CB 1.692 70.564 68.868 0.007 0.000 1.068 111 T HN 0.339 nan 8.240 nan 0.000 0.497 112 I N 1.311 121.866 120.570 -0.026 0.000 2.286 112 I HA -0.006 4.164 4.170 -0.000 0.000 0.248 112 I C 2.306 178.376 176.117 -0.077 0.000 1.115 112 I CA 1.882 63.155 61.300 -0.046 0.000 1.392 112 I CB -0.641 37.328 38.000 -0.050 0.000 1.065 112 I HN 0.944 nan 8.210 nan 0.000 0.418 113 G N -0.286 108.463 108.800 -0.085 0.000 2.394 113 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 113 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 113 G C 1.595 176.449 174.900 -0.076 0.000 1.165 113 G CA 0.595 45.618 45.100 -0.128 0.000 0.784 113 G HN 0.519 nan 8.290 nan 0.000 0.535 114 G N 0.586 109.375 108.800 -0.018 0.000 2.422 114 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 114 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 114 G C 1.684 176.614 174.900 0.050 0.000 1.146 114 G CA 1.034 46.151 45.100 0.029 0.000 0.769 114 G HN 0.444 nan 8.290 nan 0.000 0.547 115 N N 1.133 119.853 118.700 0.033 0.000 2.142 115 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 115 N C 2.475 178.026 175.510 0.068 0.000 1.023 115 N CA 1.290 54.373 53.050 0.054 0.000 0.852 115 N CB -0.123 38.381 38.487 0.028 0.000 0.998 115 N HN 0.251 nan 8.380 nan 0.000 0.424 116 A N 0.420 123.247 122.820 0.013 0.000 1.930 116 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 116 A C 2.217 179.885 177.584 0.141 0.000 1.176 116 A CA 1.417 53.477 52.037 0.039 0.000 0.632 116 A CB -0.482 18.345 19.000 -0.288 0.000 0.819 116 A HN 0.398 nan 8.150 nan 0.000 0.445 117 A N -0.290 122.566 122.820 0.061 0.000 2.021 117 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 117 A C 1.847 179.574 177.584 0.238 0.000 1.163 117 A CA 1.055 53.199 52.037 0.178 0.000 0.676 117 A CB -0.738 18.316 19.000 0.089 0.000 0.818 117 A HN 0.665 nan 8.150 nan 0.000 0.453 118 N N -0.355 118.460 118.700 0.192 0.000 2.049 118 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 118 N C 1.342 176.977 175.510 0.207 0.000 1.030 118 N CA 1.992 55.160 53.050 0.196 0.000 0.870 118 N CB -0.195 38.389 38.487 0.162 0.000 1.045 118 N HN 0.637 nan 8.380 nan 0.000 0.434 119 G N 0.274 109.171 108.800 0.162 0.000 2.175 119 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 119 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 119 G C -0.247 174.379 174.900 -0.457 0.000 0.982 119 G CA 0.319 45.441 45.100 0.038 0.000 0.641 119 G HN 0.582 nan 8.290 nan 0.000 0.527 120 D N 1.220 121.279 120.400 -0.569 0.000 2.343 120 D HA 0.395 5.035 4.640 -0.000 0.000 0.255 120 D C -0.210 175.888 176.300 -0.336 0.000 1.187 120 D CA -1.809 51.761 54.000 -0.716 0.000 0.875 120 D CB 1.379 41.964 40.800 -0.360 0.000 1.136 120 D HN 0.150 nan 8.370 nan 0.000 0.469 121 P HA -0.015 nan 4.420 nan 0.000 0.228 121 P C 1.185 178.422 177.300 -0.106 0.000 1.151 121 P CA 0.515 63.517 63.100 -0.164 0.000 0.770 121 P CB 0.181 31.813 31.700 -0.113 0.000 0.786 122 G N -0.541 108.169 108.800 -0.149 0.000 2.484 122 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 122 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 122 G C 0.678 175.676 174.900 0.163 0.000 1.130 122 G CA -0.125 44.945 45.100 -0.050 0.000 0.784 122 G HN 0.341 nan 8.290 nan 0.000 0.543 123 N N 0.708 119.453 118.700 0.076 0.000 2.492 123 N HA 0.096 4.836 4.740 -0.000 0.000 0.260 123 N C 0.291 175.860 175.510 0.098 0.000 1.215 123 N CA -0.179 52.956 53.050 0.141 0.000 0.923 123 N CB 0.949 39.487 38.487 0.085 0.000 1.092 123 N HN 0.004 nan 8.380 nan 0.000 0.448 124 D N 1.530 121.985 120.400 0.090 0.000 2.213 124 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 124 D C 1.648 177.939 176.300 -0.015 0.000 0.961 124 D CA 0.962 54.996 54.000 0.057 0.000 0.853 124 D CB 0.170 40.934 40.800 -0.061 0.000 0.967 124 D HN 0.548 nan 8.370 nan 0.000 0.496 125 M N 0.600 120.183 119.600 -0.028 0.000 2.117 125 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 125 M C -0.713 175.609 176.300 0.035 0.000 1.065 125 M CA 1.326 56.616 55.300 -0.017 0.000 1.114 125 M CB -2.039 30.557 32.600 -0.008 0.000 1.361 125 M HN -0.085 nan 8.290 nan 0.000 0.408 126 P HA -0.154 nan 4.420 nan 0.000 0.215 126 P C 1.319 178.593 177.300 -0.043 0.000 1.163 126 P CA 2.300 65.366 63.100 -0.057 0.000 0.894 126 P CB -0.181 31.249 31.700 -0.449 0.000 0.791 127 A N -1.277 121.529 122.820 -0.023 0.000 1.968 127 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 127 A C 2.110 179.765 177.584 0.117 0.000 1.169 127 A CA 1.107 53.173 52.037 0.048 0.000 0.638 127 A CB -1.588 17.460 19.000 0.080 0.000 0.812 127 A HN 0.146 nan 8.150 nan 0.000 0.446 128 L N -0.700 120.607 121.223 0.140 0.000 2.012 128 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 128 L C 2.272 179.188 176.870 0.078 0.000 1.073 128 L CA 2.083 57.001 54.840 0.131 0.000 0.748 128 L CB -0.469 41.622 42.059 0.053 0.000 0.891 128 L HN 0.298 nan 8.230 nan 0.000 0.431 129 M N -1.050 118.595 119.600 0.075 0.000 2.159 129 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 129 M C 2.239 178.525 176.300 -0.023 0.000 1.063 129 M CA 1.537 56.876 55.300 0.065 0.000 1.110 129 M CB -1.235 31.485 32.600 0.201 0.000 1.374 129 M HN 0.452 nan 8.290 nan 0.000 0.411 130 Q N -0.905 118.888 119.800 -0.011 0.000 2.046 130 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 130 Q C 2.476 178.381 176.000 -0.159 0.000 0.975 130 Q CA 1.745 57.483 55.803 -0.108 0.000 0.836 130 Q CB -0.493 28.250 28.738 0.009 0.000 0.896 130 Q HN 0.664 nan 8.270 nan 0.000 0.428 131 C N 0.909 120.232 119.300 0.038 0.000 2.398 131 C HA -0.142 4.318 4.460 -0.000 0.000 0.276 131 C C 2.392 177.387 174.990 0.008 0.000 1.222 131 C CA 0.792 59.877 59.018 0.112 0.000 1.746 131 C CB -0.983 26.852 27.740 0.158 0.000 2.039 131 C HN 0.476 nan 8.230 nan 0.000 0.470 132 L N 0.909 122.116 121.223 -0.026 0.000 2.465 132 L HA 0.174 4.514 4.340 -0.000 0.000 0.224 132 L C 1.952 178.748 176.870 -0.123 0.000 1.145 132 L CA 1.017 55.822 54.840 -0.058 0.000 0.834 132 L CB -0.848 41.187 42.059 -0.039 0.000 0.944 132 L HN 0.658 nan 8.230 nan 0.000 0.451 133 G N 0.543 109.216 108.800 -0.212 0.000 2.246 133 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 133 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 133 G C 0.358 175.138 174.900 -0.200 0.000 1.055 133 G CA 0.123 45.059 45.100 -0.274 0.000 0.851 133 G HN 0.523 nan 8.290 nan 0.000 0.500 134 A N -0.651 122.070 122.820 -0.165 0.000 2.366 134 A HA 0.895 5.215 4.320 -0.000 0.000 0.249 134 A C 0.791 178.259 177.584 -0.193 0.000 1.084 134 A CA 0.812 52.781 52.037 -0.114 0.000 0.794 134 A CB 0.858 19.851 19.000 -0.010 0.000 1.034 134 A HN 2.174 nan 8.150 nan 0.000 0.491 135 A N 0.434 123.188 122.820 -0.111 0.000 2.350 135 A HA 0.675 4.995 4.320 -0.000 0.000 0.324 135 A C -1.383 176.230 177.584 0.049 0.000 1.118 135 A CA -0.448 51.514 52.037 -0.126 0.000 0.783 135 A CB 0.625 19.581 19.000 -0.074 0.000 1.236 135 A HN 0.648 nan 8.150 nan 0.000 0.457 136 Y N 0.952 121.166 120.300 -0.144 0.000 2.328 136 Y HA 0.361 4.911 4.550 -0.000 0.000 0.337 136 Y C 0.435 176.266 175.900 -0.116 0.000 1.008 136 Y CA -1.236 56.752 58.100 -0.186 0.000 1.129 136 Y CB 1.116 39.346 38.460 -0.384 0.000 1.185 136 Y HN 0.661 nan 8.280 nan 0.000 0.476 137 E N 4.564 124.801 120.200 0.062 0.000 2.130 137 E HA 0.441 4.791 4.350 -0.000 0.000 0.284 137 E C -1.059 175.548 176.600 0.012 0.000 1.018 137 E CA -0.374 56.041 56.400 0.024 0.000 0.817 137 E CB 1.095 30.799 29.700 0.006 0.000 1.078 137 E HN 0.479 nan 8.360 nan 0.000 0.396 138 L N 2.486 123.726 121.223 0.029 0.000 2.329 138 L HA 0.471 4.811 4.340 -0.000 0.000 0.279 138 L C -0.089 176.792 176.870 0.019 0.000 1.014 138 L CA -0.673 54.186 54.840 0.032 0.000 0.814 138 L CB 1.957 44.058 42.059 0.070 0.000 1.257 138 L HN 0.399 nan 8.230 nan 0.000 0.424 139 T N 1.529 116.089 114.554 0.010 0.000 2.812 139 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 139 T C 0.108 174.810 174.700 0.004 0.000 0.990 139 T CA -0.542 61.560 62.100 0.005 0.000 0.960 139 T CB 1.860 70.726 68.868 -0.003 0.000 0.948 139 T HN 0.815 nan 8.240 nan 0.000 0.438 140 G N 2.363 111.165 108.800 0.004 0.000 3.105 140 G HA2 0.630 4.590 3.960 -0.000 0.000 0.277 140 G HA3 0.630 4.590 3.960 -0.000 0.000 0.277 140 G C -1.994 172.903 174.900 -0.004 0.000 1.375 140 G CA -1.369 43.731 45.100 0.000 0.000 0.962 140 G HN 0.356 nan 8.290 nan 0.000 0.541 141 P HA -0.001 nan 4.420 nan 0.000 0.223 141 P C 0.715 178.011 177.300 -0.007 0.000 1.151 141 P CA 1.034 64.128 63.100 -0.010 0.000 0.787 141 P CB 0.410 32.103 31.700 -0.012 0.000 0.788 142 E N -0.347 119.851 120.200 -0.003 0.000 2.465 142 E HA 0.320 4.670 4.350 -0.000 0.000 0.191 142 E C 0.976 177.575 176.600 -0.001 0.000 1.053 142 E CA 0.064 56.463 56.400 -0.002 0.000 0.869 142 E CB 0.020 29.720 29.700 -0.000 0.000 0.977 142 E HN 0.192 nan 8.360 nan 0.000 0.483 143 G N 1.237 110.037 108.800 -0.002 0.000 2.500 143 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 143 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 143 G C -0.632 174.269 174.900 0.002 0.000 1.283 143 G CA -0.627 44.472 45.100 -0.001 0.000 0.960 143 G HN 0.321 nan 8.290 nan 0.000 0.528 144 A N -0.065 122.756 122.820 0.001 0.000 2.293 144 A HA 0.980 5.300 4.320 -0.000 0.000 0.302 144 A C 0.573 178.161 177.584 0.007 0.000 1.119 144 A CA 0.868 52.907 52.037 0.004 0.000 0.823 144 A CB 0.809 19.809 19.000 0.001 0.000 1.097 144 A HN 1.900 nan 8.150 nan 0.000 0.491 145 R N 0.440 120.948 120.500 0.012 0.000 2.733 145 R HA 0.753 5.093 4.340 -0.000 0.000 0.272 145 R C -1.881 174.431 176.300 0.020 0.000 1.029 145 R CA -0.829 55.279 56.100 0.014 0.000 0.888 145 R CB 1.051 31.360 30.300 0.017 0.000 1.251 145 R HN 0.463 nan 8.270 nan 0.000 0.464 146 I N 1.616 122.195 120.570 0.014 0.000 2.509 146 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 146 I C -0.863 175.259 176.117 0.008 0.000 1.020 146 I CA -1.376 59.931 61.300 0.012 0.000 1.088 146 I CB 2.345 40.341 38.000 -0.006 0.000 1.267 146 I HN 0.321 nan 8.210 nan 0.000 0.430 147 V N 4.715 124.636 119.914 0.012 0.000 2.525 147 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 147 V C 0.359 176.373 176.094 -0.134 0.000 1.034 147 V CA -0.815 61.479 62.300 -0.010 0.000 0.863 147 V CB 1.752 33.643 31.823 0.114 0.000 0.999 147 V HN 0.881 nan 8.190 nan 0.000 0.423 148 A N 3.502 126.224 122.820 -0.162 0.000 2.565 148 A HA 0.497 4.817 4.320 -0.000 0.000 0.237 148 A C 1.660 179.000 177.584 -0.407 0.000 1.053 148 A CA 0.624 52.502 52.037 -0.265 0.000 0.755 148 A CB 0.315 19.193 19.000 -0.204 0.000 0.980 148 A HN 1.578 nan 8.150 nan 0.000 0.506 149 A N 2.576 125.008 122.820 -0.646 0.000 1.948 149 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 149 A C 2.098 179.571 177.584 -0.184 0.000 1.177 149 A CA 1.790 53.413 52.037 -0.689 0.000 0.636 149 A CB -0.410 18.252 19.000 -0.564 0.000 0.815 149 A HN 0.891 nan 8.150 nan 0.000 0.449 150 R N -0.554 119.823 120.500 -0.205 0.000 2.241 150 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 150 R C 0.246 176.539 176.300 -0.012 0.000 1.101 150 R CA 1.240 57.278 56.100 -0.103 0.000 0.995 150 R CB -0.063 30.082 30.300 -0.258 0.000 0.870 150 R HN 0.470 nan 8.270 nan 0.000 0.463 151 D N -1.768 118.600 120.400 -0.054 0.000 2.469 151 D HA -0.025 4.615 4.640 -0.000 0.000 0.213 151 D C 0.523 176.785 176.300 -0.063 0.000 1.135 151 D CA 0.076 54.051 54.000 -0.042 0.000 0.834 151 D CB 0.305 41.070 40.800 -0.059 0.000 1.009 151 D HN 0.166 nan 8.370 nan 0.000 0.507 152 Y N 0.251 120.398 120.300 -0.254 0.000 2.475 152 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 152 Y C -0.262 175.314 175.900 -0.540 0.000 1.121 152 Y CA 0.679 58.517 58.100 -0.437 0.000 1.257 152 Y CB 0.218 38.312 38.460 -0.610 0.000 1.026 152 Y HN -0.203 nan 8.280 nan 0.000 0.555 153 Y N 0.523 120.797 120.300 -0.045 0.000 2.334 153 Y HA 0.312 4.862 4.550 -0.000 0.000 0.336 153 Y C 0.752 176.527 175.900 -0.209 0.000 0.960 153 Y CA -0.746 57.287 58.100 -0.110 0.000 1.164 153 Y CB 1.691 40.161 38.460 0.016 0.000 1.155 153 Y HN -0.069 nan 8.280 nan 0.000 0.478 154 Q N 1.765 121.383 119.800 -0.303 0.000 2.423 154 Q HA 0.378 4.718 4.340 -0.000 0.000 0.231 154 Q C 0.842 176.749 176.000 -0.156 0.000 0.894 154 Q CA 0.555 56.093 55.803 -0.443 0.000 0.938 154 Q CB 1.281 29.297 28.738 -1.204 0.000 1.079 154 Q HN 0.893 nan 8.270 nan 0.000 0.552 155 G N -0.899 107.909 108.800 0.014 0.000 2.619 155 G HA2 0.604 4.564 3.960 -0.000 0.000 0.305 155 G HA3 0.604 4.564 3.960 -0.000 0.000 0.305 155 G C -1.606 173.413 174.900 0.199 0.000 1.330 155 G CA -0.439 44.804 45.100 0.239 0.000 0.789 155 G HN 0.066 nan 8.290 nan 0.000 0.487 156 A N -0.789 122.138 122.820 0.179 0.000 2.444 156 A HA 0.546 4.866 4.320 -0.000 0.000 0.273 156 A C -0.032 177.703 177.584 0.251 0.000 1.136 156 A CA 0.132 52.233 52.037 0.105 0.000 0.799 156 A CB -1.007 18.078 19.000 0.143 0.000 1.081 156 A HN 1.581 nan 8.150 nan 0.000 0.509 157 Y N -0.729 119.663 120.300 0.153 0.000 3.589 157 Y HA -0.242 4.308 4.550 -0.000 0.000 0.218 157 Y C -0.111 175.920 175.900 0.219 0.000 1.234 157 Y CA 1.743 59.931 58.100 0.147 0.000 1.576 157 Y CB -2.298 36.213 38.460 0.086 0.000 1.487 157 Y HN 0.707 nan 8.280 nan 0.000 0.616 158 F N 1.318 121.327 119.950 0.099 0.000 2.716 158 F HA 0.563 5.090 4.527 -0.000 0.000 0.354 158 F C 0.036 175.813 175.800 -0.038 0.000 1.168 158 F CA -0.050 57.972 58.000 0.037 0.000 1.045 158 F CB 0.928 39.953 39.000 0.041 0.000 1.311 158 F HN 0.064 nan 8.300 nan 0.000 0.477 159 T N 1.244 115.754 114.554 -0.073 0.000 2.883 159 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 159 T C 0.668 175.040 174.700 -0.545 0.000 1.041 159 T CA -0.198 61.596 62.100 -0.510 0.000 1.007 159 T CB 1.664 70.121 68.868 -0.685 0.000 1.220 159 T HN 0.503 nan 8.240 nan 0.000 0.552 160 A N -0.094 122.213 122.820 -0.855 0.000 2.238 160 A HA 0.364 4.684 4.320 -0.000 0.000 0.208 160 A C 0.967 178.376 177.584 -0.292 0.000 1.177 160 A CA -0.290 51.449 52.037 -0.497 0.000 0.804 160 A CB -0.923 17.826 19.000 -0.419 0.000 0.823 160 A HN 0.805 nan 8.150 nan 0.000 0.482 161 I N 0.396 120.778 120.570 -0.312 0.000 2.836 161 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 161 I C 0.087 176.194 176.117 -0.017 0.000 1.174 161 I CA 0.135 61.408 61.300 -0.045 0.000 1.405 161 I CB 0.677 38.702 38.000 0.042 0.000 1.385 161 I HN 0.349 nan 8.210 nan 0.000 0.594 162 E N 6.494 126.702 120.200 0.014 0.000 2.281 162 E HA 0.420 4.770 4.350 -0.000 0.000 0.262 162 E C -2.427 174.183 176.600 0.017 0.000 0.933 162 E CA -1.933 54.475 56.400 0.014 0.000 0.809 162 E CB 1.129 30.837 29.700 0.012 0.000 1.242 162 E HN 0.389 nan 8.360 nan 0.000 0.418 163 P HA 0.017 nan 4.420 nan 0.000 0.263 163 P C 0.388 177.689 177.300 0.002 0.000 1.195 163 P CA 0.966 64.071 63.100 0.007 0.000 0.762 163 P CB 0.337 32.039 31.700 0.004 0.000 0.799 164 G N 1.815 110.614 108.800 -0.002 0.000 2.175 164 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 164 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 164 G C 0.058 174.956 174.900 -0.004 0.000 0.982 164 G CA -0.323 44.770 45.100 -0.010 0.000 0.641 164 G HN 0.549 nan 8.290 nan 0.000 0.527 165 E N -0.333 119.873 120.200 0.009 0.000 2.313 165 E HA 0.605 4.955 4.350 -0.000 0.000 0.272 165 E C -0.663 175.949 176.600 0.019 0.000 1.038 165 E CA -0.743 55.667 56.400 0.017 0.000 0.863 165 E CB 1.610 31.331 29.700 0.035 0.000 1.060 165 E HN 0.085 nan 8.360 nan 0.000 0.402 166 L N 2.810 124.041 121.223 0.013 0.000 2.346 166 L HA 0.341 4.681 4.340 -0.000 0.000 0.276 166 L C -0.911 175.961 176.870 0.003 0.000 1.006 166 L CA -0.540 54.304 54.840 0.006 0.000 0.817 166 L CB 1.637 43.692 42.059 -0.007 0.000 1.272 166 L HN 0.493 nan 8.230 nan 0.000 0.421 167 L N 3.575 124.791 121.223 -0.012 0.000 2.369 167 L HA 0.217 4.557 4.340 -0.000 0.000 0.279 167 L C 0.908 177.737 176.870 -0.069 0.000 1.108 167 L CA 0.246 55.048 54.840 -0.063 0.000 0.852 167 L CB 0.875 42.842 42.059 -0.154 0.000 1.169 167 L HN 0.968 nan 8.230 nan 0.000 0.452 168 T N 1.127 115.648 114.554 -0.057 0.000 3.023 168 T HA 0.509 4.859 4.350 -0.000 0.000 0.249 168 T C 0.423 175.092 174.700 -0.053 0.000 1.050 168 T CA 0.321 62.394 62.100 -0.045 0.000 1.088 168 T CB 0.415 69.267 68.868 -0.026 0.000 0.946 168 T HN 0.643 nan 8.240 nan 0.000 0.480 169 A N 0.355 123.136 122.820 -0.065 0.000 2.597 169 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 169 A C -1.829 175.720 177.584 -0.059 0.000 1.057 169 A CA -1.008 50.994 52.037 -0.058 0.000 0.674 169 A CB 0.782 19.764 19.000 -0.029 0.000 1.278 169 A HN 0.354 nan 8.150 nan 0.000 0.416 170 I N 1.213 121.757 120.570 -0.044 0.000 2.362 170 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 170 I C 0.305 176.443 176.117 0.035 0.000 0.994 170 I CA -0.420 60.891 61.300 0.018 0.000 1.158 170 I CB 1.737 39.733 38.000 -0.007 0.000 1.315 170 I HN 0.704 nan 8.210 nan 0.000 0.451 171 R N 7.711 128.241 120.500 0.051 0.000 2.265 171 R HA 0.653 4.993 4.340 -0.000 0.000 0.328 171 R C -1.372 174.934 176.300 0.010 0.000 0.969 171 R CA -0.428 55.684 56.100 0.022 0.000 0.832 171 R CB 0.845 31.150 30.300 0.008 0.000 1.139 171 R HN 0.628 nan 8.270 nan 0.000 0.457 172 I N 6.640 127.214 120.570 0.005 0.000 2.418 172 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 172 I C -2.219 173.884 176.117 -0.024 0.000 1.008 172 I CA -2.844 58.448 61.300 -0.013 0.000 1.104 172 I CB 2.153 40.149 38.000 -0.007 0.000 1.264 172 I HN 0.423 nan 8.210 nan 0.000 0.438 173 P HA 0.049 nan 4.420 nan 0.000 0.267 173 P C -0.311 176.951 177.300 -0.063 0.000 1.205 173 P CA -0.130 62.942 63.100 -0.048 0.000 0.765 173 P CB 0.586 32.250 31.700 -0.061 0.000 0.828 174 V N 6.839 126.722 119.914 -0.051 0.000 2.470 174 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 174 V C -1.602 174.424 176.094 -0.114 0.000 1.040 174 V CA -1.022 61.231 62.300 -0.077 0.000 1.008 174 V CB -0.009 31.790 31.823 -0.041 0.000 0.990 174 V HN 0.586 nan 8.190 nan 0.000 0.477 175 P HA 0.326 nan 4.420 nan 0.000 0.274 175 P C -2.619 174.593 177.300 -0.146 0.000 1.256 175 P CA -1.459 61.470 63.100 -0.284 0.000 0.795 175 P CB -0.257 31.010 31.700 -0.723 0.000 1.038 176 P HA 0.056 nan 4.420 nan 0.000 0.268 176 P C -0.373 177.017 177.300 0.150 0.000 1.205 176 P CA 0.251 63.375 63.100 0.040 0.000 0.771 176 P CB -0.100 31.628 31.700 0.047 0.000 0.858 177 T N 2.426 117.040 114.554 0.100 0.000 2.905 177 T HA 0.279 4.629 4.350 -0.000 0.000 0.299 177 T C 1.416 176.171 174.700 0.092 0.000 1.024 177 T CA 1.624 63.780 62.100 0.094 0.000 1.151 177 T CB -0.454 68.440 68.868 0.043 0.000 0.987 177 T HN 0.831 nan 8.240 nan 0.000 0.535 178 G N 2.620 111.455 108.800 0.057 0.000 2.176 178 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 178 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 178 G C 0.199 175.123 174.900 0.040 0.000 0.979 178 G CA 0.240 45.352 45.100 0.021 0.000 0.641 178 G HN 1.195 nan 8.290 nan 0.000 0.530 179 H N 0.539 119.646 119.070 0.061 0.000 2.929 179 H HA 0.469 5.025 4.556 -0.000 0.000 0.358 179 H C 0.838 176.263 175.328 0.161 0.000 1.111 179 H CA 0.275 56.376 56.048 0.087 0.000 1.409 179 H CB 0.436 30.244 29.762 0.077 0.000 1.373 179 H HN 0.541 nan 8.280 nan 0.000 0.610 180 G N 1.473 110.369 108.800 0.160 0.000 2.425 180 G HA2 0.451 4.411 3.960 -0.000 0.000 0.302 180 G HA3 0.451 4.411 3.960 -0.000 0.000 0.302 180 G C -1.436 173.608 174.900 0.239 0.000 1.159 180 G CA -0.539 44.604 45.100 0.071 0.000 0.865 180 G HN 0.828 nan 8.290 nan 0.000 0.515 181 Y N -2.080 118.245 120.300 0.042 0.000 2.624 181 Y HA 0.800 5.350 4.550 -0.000 0.000 0.334 181 Y C -0.462 175.471 175.900 0.054 0.000 1.155 181 Y CA -1.564 56.590 58.100 0.089 0.000 1.046 181 Y CB 1.165 39.697 38.460 0.121 0.000 1.316 181 Y HN 1.198 nan 8.280 nan 0.000 0.457 182 A N 1.567 124.467 122.820 0.133 0.000 2.590 182 A HA 0.584 4.904 4.320 -0.000 0.000 0.296 182 A C -2.811 174.885 177.584 0.187 0.000 1.050 182 A CA -0.724 51.364 52.037 0.085 0.000 0.697 182 A CB 1.044 20.024 19.000 -0.034 0.000 1.277 182 A HN 1.081 nan 8.150 nan 0.000 0.411 183 Y N 0.842 121.181 120.300 0.064 0.000 2.326 183 Y HA 0.635 5.185 4.550 -0.000 0.000 0.331 183 Y C -0.242 175.672 175.900 0.023 0.000 0.962 183 Y CA -0.284 57.844 58.100 0.047 0.000 1.167 183 Y CB 1.631 40.124 38.460 0.054 0.000 1.148 183 Y HN 0.777 nan 8.280 nan 0.000 0.463 184 E N 5.569 125.611 120.200 -0.263 0.000 2.155 184 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 184 E C -1.521 174.944 176.600 -0.226 0.000 0.886 184 E CA -0.658 55.650 56.400 -0.154 0.000 0.752 184 E CB 0.892 30.517 29.700 -0.125 0.000 1.133 184 E HN 0.552 nan 8.360 nan 0.000 0.414 185 K N 4.582 124.936 120.400 -0.076 0.000 2.345 185 K HA 0.448 4.768 4.320 -0.000 0.000 0.255 185 K C -1.509 175.086 176.600 -0.007 0.000 0.934 185 K CA -1.039 55.229 56.287 -0.031 0.000 0.801 185 K CB 0.944 33.520 32.500 0.127 0.000 1.137 185 K HN 0.456 nan 8.250 nan 0.000 0.424 186 L N 5.396 126.609 121.223 -0.016 0.000 2.287 186 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 186 L C -1.241 175.647 176.870 0.031 0.000 1.022 186 L CA 0.175 55.017 54.840 0.003 0.000 0.814 186 L CB 0.691 42.736 42.059 -0.023 0.000 1.217 186 L HN 0.705 nan 8.230 nan 0.000 0.420 187 K N 3.190 123.617 120.400 0.045 0.000 2.512 187 K HA 0.549 4.869 4.320 -0.000 0.000 0.263 187 K C -0.125 176.507 176.600 0.054 0.000 0.966 187 K CA -0.902 55.417 56.287 0.053 0.000 0.851 187 K CB 1.680 34.205 32.500 0.042 0.000 1.395 187 K HN 0.441 nan 8.250 nan 0.000 0.440 188 R N 0.365 120.900 120.500 0.058 0.000 2.115 188 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 188 R C 0.085 176.407 176.300 0.036 0.000 1.100 188 R CA 1.477 57.608 56.100 0.052 0.000 0.980 188 R CB -0.118 30.217 30.300 0.057 0.000 0.875 188 R HN 0.747 nan 8.270 nan 0.000 0.445 189 K N -1.099 119.316 120.400 0.027 0.000 2.658 189 K HA 0.196 4.516 4.320 -0.000 0.000 0.293 189 K C -0.954 175.648 176.600 0.004 0.000 1.026 189 K CA -0.975 55.322 56.287 0.017 0.000 0.871 189 K CB 0.775 33.285 32.500 0.016 0.000 1.524 189 K HN -0.303 nan 8.250 nan 0.000 0.400 190 I N 1.527 122.097 120.570 0.000 0.000 2.919 190 I HA -0.041 4.129 4.170 -0.000 0.000 0.303 190 I C 1.528 177.627 176.117 -0.031 0.000 1.221 190 I CA 2.317 63.610 61.300 -0.012 0.000 1.444 190 I CB -0.544 37.453 38.000 -0.004 0.000 1.331 190 I HN 1.045 nan 8.210 nan 0.000 0.572 191 G N 4.515 113.277 108.800 -0.062 0.000 2.159 191 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 191 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 191 G C 0.063 174.847 174.900 -0.193 0.000 0.977 191 G CA 0.300 45.333 45.100 -0.111 0.000 0.652 191 G HN 0.656 nan 8.290 nan 0.000 0.531 192 D N -0.338 119.974 120.400 -0.146 0.000 2.163 192 D HA 0.559 5.199 4.640 -0.000 0.000 0.248 192 D C 0.546 176.740 176.300 -0.178 0.000 1.035 192 D CA -0.650 53.268 54.000 -0.137 0.000 0.872 192 D CB 0.404 41.203 40.800 -0.003 0.000 1.183 192 D HN 0.164 nan 8.370 nan 0.000 0.445 193 Y N 0.927 121.261 120.300 0.056 0.000 2.457 193 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 193 Y C 1.105 177.038 175.900 0.055 0.000 1.240 193 Y CA -0.611 57.523 58.100 0.057 0.000 1.437 193 Y CB 0.424 38.916 38.460 0.054 0.000 1.328 193 Y HN 0.352 nan 8.280 nan 0.000 0.588 194 A N 1.916 124.855 122.820 0.199 0.000 2.477 194 A HA 0.115 4.435 4.320 -0.000 0.000 0.246 194 A C 1.242 178.882 177.584 0.094 0.000 1.078 194 A CA 0.002 52.109 52.037 0.118 0.000 0.770 194 A CB -0.105 18.954 19.000 0.098 0.000 1.011 194 A HN 0.947 nan 8.150 nan 0.000 0.494 195 T N 1.346 115.941 114.554 0.068 0.000 2.720 195 T HA 0.186 4.536 4.350 -0.000 0.000 0.268 195 T C 0.833 175.519 174.700 -0.023 0.000 1.037 195 T CA 1.977 64.102 62.100 0.040 0.000 1.144 195 T CB -0.204 68.695 68.868 0.053 0.000 0.864 195 T HN 1.464 nan 8.240 nan 0.000 0.444 196 A N -0.563 122.230 122.820 -0.045 0.000 2.594 196 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 196 A C -1.507 176.028 177.584 -0.082 0.000 1.061 196 A CA -0.336 51.658 52.037 -0.071 0.000 0.689 196 A CB 1.100 20.025 19.000 -0.125 0.000 1.280 196 A HN 0.505 nan 8.150 nan 0.000 0.406 197 A N 0.024 122.777 122.820 -0.110 0.000 2.572 197 A HA 1.008 5.328 4.320 -0.000 0.000 0.295 197 A C -0.473 176.929 177.584 -0.305 0.000 1.072 197 A CA -0.010 51.880 52.037 -0.246 0.000 0.691 197 A CB 1.444 20.273 19.000 -0.285 0.000 1.291 197 A HN 2.593 nan 8.150 nan 0.000 0.404 198 A N 0.356 122.919 122.820 -0.430 0.000 2.356 198 A HA 0.835 5.154 4.320 -0.000 0.000 0.310 198 A C -0.108 177.239 177.584 -0.394 0.000 1.075 198 A CA 0.093 51.944 52.037 -0.310 0.000 0.746 198 A CB 1.144 20.038 19.000 -0.177 0.000 1.221 198 A HN 2.358 nan 8.150 nan 0.000 0.443 199 A N 1.808 124.540 122.820 -0.147 0.000 2.292 199 A HA 0.710 5.030 4.320 -0.000 0.000 0.319 199 A C -0.640 176.996 177.584 0.086 0.000 1.206 199 A CA -0.414 51.674 52.037 0.084 0.000 0.835 199 A CB 0.716 19.890 19.000 0.290 0.000 1.164 199 A HN 1.237 nan 8.150 nan 0.000 0.505 200 V N 2.885 122.865 119.914 0.110 0.000 2.709 200 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 200 V C -0.665 175.521 176.094 0.153 0.000 1.062 200 V CA -0.502 61.858 62.300 0.100 0.000 0.901 200 V CB 1.899 33.750 31.823 0.047 0.000 1.003 200 V HN 0.693 nan 8.190 nan 0.000 0.425 201 V N 5.833 125.837 119.914 0.149 0.000 2.588 201 V HA 0.743 4.863 4.120 -0.000 0.000 0.304 201 V C -0.736 175.439 176.094 0.135 0.000 1.042 201 V CA -0.494 61.914 62.300 0.181 0.000 0.877 201 V CB 1.704 33.608 31.823 0.136 0.000 0.996 201 V HN 0.827 nan 8.190 nan 0.000 0.425 202 L N 2.428 123.741 121.223 0.149 0.000 2.479 202 L HA 1.066 5.406 4.340 -0.000 0.000 0.255 202 L C -0.311 176.630 176.870 0.118 0.000 1.026 202 L CA -0.486 54.416 54.840 0.103 0.000 0.842 202 L CB 2.162 44.260 42.059 0.065 0.000 1.444 202 L HN 0.673 nan 8.230 nan 0.000 0.409 203 T N -1.531 113.073 114.554 0.084 0.000 2.906 203 T HA 0.865 5.215 4.350 -0.000 0.000 0.295 203 T C -0.507 174.222 174.700 0.048 0.000 1.075 203 T CA -0.795 61.352 62.100 0.079 0.000 1.005 203 T CB 1.734 70.648 68.868 0.076 0.000 1.136 203 T HN 0.646 nan 8.240 nan 0.000 0.498 204 M N 1.810 121.434 119.600 0.040 0.000 2.591 204 M HA 0.680 5.160 4.480 -0.000 0.000 0.306 204 M C -0.554 175.759 176.300 0.021 0.000 1.190 204 M CA -0.724 54.591 55.300 0.024 0.000 0.889 204 M CB 2.005 34.614 32.600 0.015 0.000 1.728 204 M HN 0.884 nan 8.290 nan 0.000 0.458 205 S N 0.078 115.787 115.700 0.015 0.000 2.614 205 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 205 S C 0.234 174.839 174.600 0.008 0.000 1.161 205 S CA 0.360 58.567 58.200 0.012 0.000 0.969 205 S CB 1.213 64.421 63.200 0.013 0.000 1.059 205 S HN 1.202 nan 8.310 nan 0.000 0.482 206 G N 2.883 111.686 108.800 0.006 0.000 2.393 206 G HA2 0.056 4.016 3.960 -0.000 0.000 0.299 206 G HA3 0.056 4.016 3.960 -0.000 0.000 0.299 206 G C 1.322 176.223 174.900 0.002 0.000 0.990 206 G CA 0.883 45.985 45.100 0.003 0.000 1.118 206 G HN 2.286 nan 8.290 nan 0.000 0.513 207 G N -1.097 107.703 108.800 0.001 0.000 2.189 207 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.267 207 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.267 207 G C 0.373 175.273 174.900 -0.001 0.000 0.975 207 G CA 1.587 46.687 45.100 -0.001 0.000 0.644 207 G HN 1.522 nan 8.290 nan 0.000 0.537 208 K N -0.249 120.152 120.400 0.002 0.000 2.259 208 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 208 K C 0.364 176.968 176.600 0.007 0.000 0.936 208 K CA -0.606 55.683 56.287 0.003 0.000 0.810 208 K CB 1.430 33.932 32.500 0.003 0.000 1.143 208 K HN 0.336 nan 8.250 nan 0.000 0.427 209 C N 4.400 123.704 119.300 0.006 0.000 2.585 209 C HA 0.249 4.709 4.460 -0.000 0.000 0.406 209 C C 1.349 176.347 174.990 0.015 0.000 1.312 209 C CA -0.460 58.565 59.018 0.012 0.000 1.924 209 C CB -0.387 27.359 27.740 0.009 0.000 2.578 209 C HN 0.730 nan 8.230 nan 0.000 0.580 210 V N 4.444 124.371 119.914 0.021 0.000 2.672 210 V HA 0.181 4.301 4.120 -0.000 0.000 0.242 210 V C 1.264 177.374 176.094 0.027 0.000 1.059 210 V CA 1.666 63.980 62.300 0.022 0.000 1.081 210 V CB -0.217 31.620 31.823 0.024 0.000 0.752 210 V HN 0.996 nan 8.190 nan 0.000 0.472 211 T N -1.594 112.981 114.554 0.035 0.000 2.903 211 T HA 0.852 5.202 4.350 -0.000 0.000 0.299 211 T C -0.874 173.856 174.700 0.050 0.000 1.093 211 T CA -0.155 61.971 62.100 0.043 0.000 1.002 211 T CB 2.542 71.437 68.868 0.045 0.000 1.127 211 T HN 0.560 nan 8.240 nan 0.000 0.488 212 A N 0.982 123.837 122.820 0.059 0.000 2.574 212 A HA 0.875 5.195 4.320 -0.000 0.000 0.297 212 A C -0.617 177.027 177.584 0.099 0.000 1.062 212 A CA -0.761 51.315 52.037 0.065 0.000 0.686 212 A CB 1.759 20.781 19.000 0.036 0.000 1.285 212 A HN 1.286 nan 8.150 nan 0.000 0.403 213 S N 0.763 116.539 115.700 0.126 0.000 2.536 213 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 213 S C -1.451 173.254 174.600 0.175 0.000 1.134 213 S CA -0.429 57.901 58.200 0.217 0.000 0.897 213 S CB 0.684 64.057 63.200 0.290 0.000 1.094 213 S HN 0.673 nan 8.310 nan 0.000 0.473 214 I N 3.002 123.676 120.570 0.174 0.000 2.499 214 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 214 I C 0.454 176.674 176.117 0.171 0.000 1.048 214 I CA -0.762 60.601 61.300 0.105 0.000 1.062 214 I CB 2.208 40.206 38.000 -0.002 0.000 1.238 214 I HN 0.725 nan 8.210 nan 0.000 0.426 215 G N 6.465 115.357 108.800 0.152 0.000 2.420 215 G HA2 0.795 4.755 3.960 -0.000 0.000 0.331 215 G HA3 0.795 4.755 3.960 -0.000 0.000 0.331 215 G C -1.099 173.836 174.900 0.058 0.000 1.168 215 G CA -0.538 44.654 45.100 0.155 0.000 0.936 215 G HN 0.425 nan 8.290 nan 0.000 0.479 216 L N 1.286 122.532 121.223 0.039 0.000 2.356 216 L HA 0.466 4.806 4.340 -0.000 0.000 0.277 216 L C -0.021 176.850 176.870 0.002 0.000 0.996 216 L CA -0.703 54.130 54.840 -0.011 0.000 0.822 216 L CB 2.379 44.422 42.059 -0.028 0.000 1.256 216 L HN 0.356 nan 8.230 nan 0.000 0.413 217 T N 1.611 116.164 114.554 -0.003 0.000 2.829 217 T HA 0.196 4.546 4.350 -0.000 0.000 0.282 217 T C 0.514 175.221 174.700 0.012 0.000 0.990 217 T CA -0.180 61.938 62.100 0.030 0.000 1.028 217 T CB 0.826 69.766 68.868 0.121 0.000 0.951 217 T HN 0.670 nan 8.240 nan 0.000 0.460 218 N N 1.461 120.165 118.700 0.006 0.000 2.735 218 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 218 N C 0.283 175.791 175.510 -0.003 0.000 1.083 218 N CA 1.069 54.123 53.050 0.006 0.000 0.703 218 N CB -1.175 37.339 38.487 0.046 0.000 1.005 218 N HN 0.555 nan 8.380 nan 0.000 0.550 219 V N -3.902 116.003 119.914 -0.015 0.000 3.078 219 V HA 0.904 5.024 4.120 -0.000 0.000 0.344 219 V C 0.501 176.587 176.094 -0.012 0.000 1.409 219 V CA 0.388 62.677 62.300 -0.018 0.000 1.146 219 V CB 0.304 32.106 31.823 -0.035 0.000 1.126 219 V HN 0.556 nan 8.190 nan 0.000 0.513 220 A N 0.238 123.052 122.820 -0.009 0.000 2.511 220 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 220 A C 0.093 177.676 177.584 -0.002 0.000 1.098 220 A CA -0.136 51.901 52.037 -0.001 0.000 0.643 220 A CB 0.267 19.267 19.000 0.001 0.000 1.302 220 A HN -0.042 nan 8.150 nan 0.000 0.446 221 N N 0.474 119.182 118.700 0.013 0.000 2.550 221 N HA 0.020 4.760 4.740 -0.000 0.000 0.186 221 N C 0.482 175.993 175.510 0.001 0.000 1.110 221 N CA 1.562 54.623 53.050 0.018 0.000 0.912 221 N CB -0.112 38.407 38.487 0.053 0.000 0.968 221 N HN 0.900 nan 8.380 nan 0.000 0.448 222 T N -2.623 111.926 114.554 -0.008 0.000 2.887 222 T HA 0.469 4.819 4.350 -0.000 0.000 0.292 222 T C -2.998 171.654 174.700 -0.080 0.000 1.087 222 T CA -1.951 60.128 62.100 -0.035 0.000 1.009 222 T CB 2.577 71.460 68.868 0.026 0.000 1.203 222 T HN -0.233 nan 8.240 nan 0.000 0.518 223 P HA 0.344 nan 4.420 nan 0.000 0.270 223 P C -0.973 176.308 177.300 -0.033 0.000 1.227 223 P CA -0.414 62.605 63.100 -0.134 0.000 0.788 223 P CB 0.574 32.105 31.700 -0.283 0.000 0.926 224 L N 0.442 121.676 121.223 0.019 0.000 2.401 224 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 224 L C -0.615 176.349 176.870 0.156 0.000 0.991 224 L CA -0.761 54.122 54.840 0.072 0.000 0.818 224 L CB 2.192 44.269 42.059 0.030 0.000 1.321 224 L HN 0.432 nan 8.230 nan 0.000 0.413 225 W N 3.242 124.537 121.300 -0.009 0.000 2.311 225 W HA 0.593 5.253 4.660 -0.000 0.000 0.317 225 W C -0.124 176.389 176.519 -0.009 0.000 1.065 225 W CA -1.205 56.136 57.345 -0.006 0.000 1.364 225 W CB 1.269 30.728 29.460 -0.001 0.000 1.233 225 W HN 0.509 nan 8.180 nan 0.000 0.409 226 A N 5.546 128.208 122.820 -0.262 0.000 3.037 226 A HA 0.101 4.421 4.320 -0.000 0.000 0.272 226 A C 1.476 178.693 177.584 -0.613 0.000 1.723 226 A CA 0.057 51.895 52.037 -0.330 0.000 1.413 226 A CB -0.569 18.328 19.000 -0.171 0.000 1.112 226 A HN 0.867 nan 8.150 nan 0.000 0.606 227 E N 0.983 120.611 120.200 -0.953 0.000 2.023 227 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 227 E C 1.267 177.535 176.600 -0.553 0.000 1.003 227 E CA 1.674 57.352 56.400 -1.203 0.000 0.809 227 E CB 0.019 28.983 29.700 -1.227 0.000 0.755 227 E HN 0.647 nan 8.360 nan 0.000 0.449 228 E N 0.165 120.148 120.200 -0.361 0.000 2.110 228 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 228 E C 1.918 178.416 176.600 -0.171 0.000 0.988 228 E CA 1.001 57.273 56.400 -0.214 0.000 0.804 228 E CB -0.380 29.228 29.700 -0.153 0.000 0.745 228 E HN 0.407 nan 8.360 nan 0.000 0.458 229 A N 0.940 123.652 122.820 -0.181 0.000 1.902 229 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 229 A C 2.475 179.992 177.584 -0.112 0.000 1.181 229 A CA 1.948 53.907 52.037 -0.129 0.000 0.623 229 A CB -0.992 17.936 19.000 -0.121 0.000 0.818 229 A HN 0.339 nan 8.150 nan 0.000 0.443 230 G N -0.586 108.129 108.800 -0.143 0.000 2.403 230 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 230 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 230 G C 1.616 176.480 174.900 -0.059 0.000 1.154 230 G CA 1.095 46.148 45.100 -0.080 0.000 0.784 230 G HN 0.580 nan 8.290 nan 0.000 0.538 231 K N 0.044 120.390 120.400 -0.089 0.000 2.097 231 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 231 K C 2.305 178.880 176.600 -0.043 0.000 1.049 231 K CA 1.081 57.334 56.287 -0.057 0.000 0.933 231 K CB -0.271 32.184 32.500 -0.075 0.000 0.717 231 K HN 0.137 nan 8.250 nan 0.000 0.442 232 V N 1.302 121.184 119.914 -0.053 0.000 2.970 232 V HA -0.107 4.013 4.120 -0.000 0.000 0.260 232 V C 1.745 177.821 176.094 -0.030 0.000 1.100 232 V CA 1.082 63.358 62.300 -0.040 0.000 1.122 232 V CB -0.172 31.624 31.823 -0.046 0.000 0.721 232 V HN 0.323 nan 8.190 nan 0.000 0.483 233 L N -0.423 120.783 121.223 -0.028 0.000 2.217 233 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 233 L C 0.995 177.860 176.870 -0.009 0.000 1.107 233 L CA 0.228 55.057 54.840 -0.018 0.000 0.783 233 L CB -0.323 41.726 42.059 -0.016 0.000 0.919 233 L HN 0.084 nan 8.230 nan 0.000 0.442 234 V N 1.123 121.033 119.914 -0.006 0.000 2.529 234 V HA 0.215 4.335 4.120 -0.000 0.000 0.292 234 V C 1.287 177.380 176.094 -0.001 0.000 1.028 234 V CA 1.143 63.444 62.300 0.002 0.000 1.074 234 V CB 0.340 32.167 31.823 0.007 0.000 0.958 234 V HN 0.635 nan 8.190 nan 0.000 0.481 235 G N 3.643 112.444 108.800 0.002 0.000 2.213 235 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 235 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 235 G C 0.399 175.297 174.900 -0.002 0.000 0.991 235 G CA 0.359 45.459 45.100 -0.000 0.000 0.629 235 G HN 1.126 nan 8.290 nan 0.000 0.517 236 T N -2.195 112.357 114.554 -0.004 0.000 2.849 236 T HA 0.743 5.093 4.350 -0.000 0.000 0.276 236 T C 1.350 176.047 174.700 -0.005 0.000 0.971 236 T CA 0.513 62.609 62.100 -0.006 0.000 0.949 236 T CB 1.807 70.669 68.868 -0.010 0.000 1.093 236 T HN 1.415 nan 8.240 nan 0.000 0.545 237 A N 0.034 122.849 122.820 -0.007 0.000 2.337 237 A HA 0.483 4.803 4.320 -0.000 0.000 0.227 237 A C 1.222 178.800 177.584 -0.010 0.000 1.259 237 A CA -0.411 51.622 52.037 -0.007 0.000 0.870 237 A CB -1.129 17.866 19.000 -0.008 0.000 0.927 237 A HN 1.059 nan 8.150 nan 0.000 0.497 238 L N 0.402 121.618 121.223 -0.011 0.000 3.660 238 L HA -0.239 4.101 4.340 -0.000 0.000 0.440 238 L C -0.277 176.584 176.870 -0.016 0.000 1.262 238 L CA 0.590 55.422 54.840 -0.014 0.000 0.837 238 L CB -2.096 39.955 42.059 -0.013 0.000 1.689 238 L HN 0.753 nan 8.230 nan 0.000 0.890 239 D N -1.026 119.365 120.400 -0.015 0.000 2.564 239 D HA 0.223 4.863 4.640 -0.000 0.000 0.273 239 D C 1.001 177.291 176.300 -0.017 0.000 1.192 239 D CA -0.574 53.417 54.000 -0.015 0.000 1.080 239 D CB 0.668 41.460 40.800 -0.013 0.000 1.160 239 D HN 0.094 nan 8.370 nan 0.000 0.607 240 K N -0.388 120.002 120.400 -0.016 0.000 2.097 240 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 240 K C -0.994 175.596 176.600 -0.017 0.000 1.049 240 K CA 1.049 57.326 56.287 -0.017 0.000 0.933 240 K CB -0.939 31.552 32.500 -0.015 0.000 0.717 240 K HN 0.184 nan 8.250 nan 0.000 0.442 241 P HA -0.054 nan 4.420 nan 0.000 0.219 241 P C 0.827 178.116 177.300 -0.018 0.000 1.150 241 P CA 1.538 64.629 63.100 -0.015 0.000 0.814 241 P CB 0.035 31.727 31.700 -0.013 0.000 0.787 242 A N -0.458 122.351 122.820 -0.018 0.000 1.897 242 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 242 A C 2.071 179.641 177.584 -0.024 0.000 1.181 242 A CA 1.193 53.218 52.037 -0.020 0.000 0.620 242 A CB -1.566 17.424 19.000 -0.018 0.000 0.821 242 A HN 0.044 nan 8.150 nan 0.000 0.443 243 L N 0.243 121.452 121.223 -0.024 0.000 2.083 243 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 243 L C 1.840 178.693 176.870 -0.029 0.000 1.083 243 L CA 1.958 56.781 54.840 -0.028 0.000 0.752 243 L CB -1.500 40.542 42.059 -0.027 0.000 0.899 243 L HN 0.377 nan 8.230 nan 0.000 0.433 244 D N -0.048 120.337 120.400 -0.026 0.000 2.149 244 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 244 D C 2.207 178.490 176.300 -0.028 0.000 0.990 244 D CA 1.109 55.094 54.000 -0.025 0.000 0.839 244 D CB 0.108 40.895 40.800 -0.021 0.000 0.948 244 D HN 0.320 nan 8.370 nan 0.000 0.460 245 K N 0.426 120.809 120.400 -0.029 0.000 2.062 245 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 245 K C 2.157 178.733 176.600 -0.041 0.000 1.051 245 K CA 0.941 57.209 56.287 -0.032 0.000 0.941 245 K CB -0.034 32.448 32.500 -0.030 0.000 0.719 245 K HN 0.010 nan 8.250 nan 0.000 0.440 246 A N 1.176 123.970 122.820 -0.043 0.000 1.902 246 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 246 A C 2.372 179.923 177.584 -0.054 0.000 1.181 246 A CA 1.429 53.434 52.037 -0.052 0.000 0.623 246 A CB -0.737 18.233 19.000 -0.049 0.000 0.818 246 A HN 0.063 nan 8.150 nan 0.000 0.443 247 V N -0.100 119.786 119.914 -0.047 0.000 2.332 247 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 247 V C 3.062 179.129 176.094 -0.046 0.000 1.055 247 V CA 2.046 64.317 62.300 -0.047 0.000 1.038 247 V CB -1.253 30.545 31.823 -0.041 0.000 0.651 247 V HN 0.634 nan 8.190 nan 0.000 0.450 248 A N -0.337 122.458 122.820 -0.041 0.000 1.902 248 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 248 A C 2.195 179.752 177.584 -0.045 0.000 1.181 248 A CA 1.871 53.885 52.037 -0.038 0.000 0.623 248 A CB -0.538 18.442 19.000 -0.033 0.000 0.818 248 A HN 0.515 nan 8.150 nan 0.000 0.443 249 L N -0.966 120.225 121.223 -0.054 0.000 2.141 249 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 249 L C 3.029 179.855 176.870 -0.074 0.000 1.094 249 L CA 0.908 55.709 54.840 -0.065 0.000 0.763 249 L CB -0.454 41.559 42.059 -0.077 0.000 0.908 249 L HN 0.439 nan 8.230 nan 0.000 0.437 250 A N -0.079 122.697 122.820 -0.073 0.000 1.872 250 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 250 A C 2.177 179.725 177.584 -0.060 0.000 1.187 250 A CA 1.267 53.259 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 0.388 nan 8.150 nan 0.000 0.442 251 E N -0.098 120.070 120.200 -0.053 0.000 2.118 251 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 251 E C 2.174 178.751 176.600 -0.038 0.000 0.992 251 E CA 0.992 57.365 56.400 -0.045 0.000 0.804 251 E CB -0.299 29.377 29.700 -0.040 0.000 0.741 251 E HN 0.608 nan 8.360 nan 0.000 0.458 252 A N 1.506 124.303 122.820 -0.039 0.000 2.070 252 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 252 A C 2.160 179.725 177.584 -0.031 0.000 1.159 252 A CA 1.025 53.043 52.037 -0.032 0.000 0.656 252 A CB -0.740 18.240 19.000 -0.034 0.000 0.800 252 A HN 0.421 nan 8.150 nan 0.000 0.453 253 I N -2.445 118.102 120.570 -0.038 0.000 3.883 253 I HA 0.120 4.290 4.170 -0.000 0.000 0.326 253 I C 0.878 176.981 176.117 -0.023 0.000 1.283 253 I CA 0.404 61.685 61.300 -0.032 0.000 1.161 253 I CB -0.560 37.414 38.000 -0.043 0.000 1.012 253 I HN 0.158 nan 8.210 nan 0.000 0.421 254 T N 0.127 114.666 114.554 -0.025 0.000 2.868 254 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 254 T C 0.131 174.825 174.700 -0.010 0.000 1.028 254 T CA -0.093 61.995 62.100 -0.020 0.000 1.059 254 T CB 1.823 70.674 68.868 -0.029 0.000 0.991 254 T HN 0.375 nan 8.240 nan 0.000 0.531 255 A N 2.786 125.604 122.820 -0.004 0.000 3.307 255 A HA 0.595 4.915 4.320 -0.000 0.000 0.289 255 A C -3.014 174.575 177.584 0.008 0.000 1.138 255 A CA -1.253 50.787 52.037 0.004 0.000 0.860 255 A CB 0.205 19.211 19.000 0.010 0.000 1.318 255 A HN 0.655 nan 8.150 nan 0.000 0.551 256 P HA 0.499 nan 4.420 nan 0.000 0.276 256 P C 0.330 177.643 177.300 0.022 0.000 1.252 256 P CA -0.169 62.937 63.100 0.010 0.000 0.802 256 P CB 0.923 32.626 31.700 0.005 0.000 1.035 257 A N 1.135 123.971 122.820 0.026 0.000 2.351 257 A HA 0.433 4.753 4.320 -0.000 0.000 0.257 257 A C 0.048 177.657 177.584 0.041 0.000 1.087 257 A CA 0.014 52.071 52.037 0.033 0.000 0.798 257 A CB -0.170 18.849 19.000 0.033 0.000 1.033 257 A HN 0.429 nan 8.150 nan 0.000 0.488 258 S N 1.148 116.873 115.700 0.042 0.000 2.422 258 S HA 0.532 5.002 4.470 -0.000 0.000 0.308 258 S C -0.676 173.952 174.600 0.046 0.000 1.097 258 S CA -0.464 57.765 58.200 0.048 0.000 1.099 258 S CB 0.590 63.814 63.200 0.041 0.000 0.976 258 S HN 0.855 nan 8.310 nan 0.000 0.471 259 D N 0.950 121.383 120.400 0.055 0.000 3.057 259 D HA 0.374 5.014 4.640 -0.000 0.000 0.328 259 D C 1.204 177.538 176.300 0.057 0.000 1.317 259 D CA -0.589 53.443 54.000 0.052 0.000 0.973 259 D CB -0.337 40.495 40.800 0.054 0.000 1.424 259 D HN 0.329 nan 8.370 nan 0.000 0.569 260 G N -0.975 107.860 108.800 0.057 0.000 2.535 260 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 260 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 260 G C 1.067 176.007 174.900 0.067 0.000 1.122 260 G CA 0.329 45.461 45.100 0.054 0.000 0.769 260 G HN 0.338 nan 8.290 nan 0.000 0.549 261 R N -0.364 120.189 120.500 0.089 0.000 2.299 261 R HA 0.360 4.700 4.340 -0.000 0.000 0.197 261 R C 1.181 177.583 176.300 0.169 0.000 0.971 261 R CA 0.456 56.630 56.100 0.124 0.000 1.030 261 R CB 0.160 30.537 30.300 0.129 0.000 0.932 261 R HN 0.394 nan 8.270 nan 0.000 0.477 262 G N 0.798 109.672 108.800 0.123 0.000 2.343 262 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.465 262 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.465 262 G C -3.034 171.941 174.900 0.126 0.000 1.282 262 G CA -1.248 43.922 45.100 0.116 0.000 0.996 262 G HN -0.144 nan 8.290 nan 0.000 0.521 263 P HA 0.496 nan 4.420 nan 0.000 0.276 263 P C 1.032 178.404 177.300 0.120 0.000 1.252 263 P CA 0.632 63.789 63.100 0.095 0.000 0.802 263 P CB 1.214 32.955 31.700 0.068 0.000 1.035 264 A N 1.214 124.080 122.820 0.076 0.000 1.908 264 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 264 A C 2.213 179.831 177.584 0.056 0.000 1.181 264 A CA 1.989 54.060 52.037 0.057 0.000 0.627 264 A CB -1.427 17.596 19.000 0.037 0.000 0.818 264 A HN 0.712 nan 8.150 nan 0.000 0.445 265 E N -1.631 118.610 120.200 0.068 0.000 2.077 265 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 265 E C 1.838 178.493 176.600 0.092 0.000 0.989 265 E CA 1.509 57.947 56.400 0.063 0.000 0.800 265 E CB -0.336 29.401 29.700 0.062 0.000 0.746 265 E HN 0.712 nan 8.360 nan 0.000 0.452 266 Y N 1.521 121.822 120.300 0.002 0.000 2.145 266 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 266 Y C 2.148 178.048 175.900 0.000 0.000 1.145 266 Y CA 1.996 60.097 58.100 0.001 0.000 1.148 266 Y CB -0.211 38.251 38.460 0.004 0.000 0.981 266 Y HN -0.067 nan 8.280 nan 0.000 0.507 267 R N -0.910 119.536 120.500 -0.089 0.000 2.096 267 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 267 R C 2.212 178.414 176.300 -0.164 0.000 1.127 267 R CA 1.805 57.790 56.100 -0.192 0.000 0.968 267 R CB -0.712 29.558 30.300 -0.050 0.000 0.861 267 R HN 0.293 nan 8.270 nan 0.000 0.440 268 T N 1.223 115.724 114.554 -0.088 0.000 2.708 268 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 268 T C 1.684 176.328 174.700 -0.094 0.000 1.037 268 T CA 1.148 63.205 62.100 -0.071 0.000 1.146 268 T CB 0.002 68.850 68.868 -0.033 0.000 0.865 268 T HN 0.104 nan 8.240 nan 0.000 0.435 269 K N 0.879 121.219 120.400 -0.099 0.000 2.097 269 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 269 K C 2.163 178.671 176.600 -0.154 0.000 1.050 269 K CA 0.829 57.061 56.287 -0.092 0.000 0.938 269 K CB -0.344 32.134 32.500 -0.036 0.000 0.718 269 K HN 0.351 nan 8.250 nan 0.000 0.442 270 M N 0.251 119.679 119.600 -0.286 0.000 2.296 270 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 270 M C 2.223 178.412 176.300 -0.186 0.000 1.064 270 M CA 0.929 56.052 55.300 -0.294 0.000 1.109 270 M CB -1.123 31.182 32.600 -0.493 0.000 1.396 270 M HN 0.039 nan 8.290 nan 0.000 0.430 271 A N 0.677 123.404 122.820 -0.156 0.000 1.908 271 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 271 A C 2.466 179.990 177.584 -0.101 0.000 1.181 271 A CA 2.043 54.010 52.037 -0.117 0.000 0.627 271 A CB -1.429 17.515 19.000 -0.094 0.000 0.818 271 A HN 0.492 nan 8.150 nan 0.000 0.445 272 G N -0.650 108.096 108.800 -0.091 0.000 2.418 272 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 272 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 272 G C 1.505 176.362 174.900 -0.071 0.000 1.158 272 G CA 1.274 46.330 45.100 -0.073 0.000 0.771 272 G HN 0.334 nan 8.290 nan 0.000 0.545 273 V N 1.303 121.170 119.914 -0.079 0.000 2.358 273 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 273 V C 2.954 179.005 176.094 -0.073 0.000 1.047 273 V CA 1.647 63.908 62.300 -0.066 0.000 1.035 273 V CB -0.373 31.413 31.823 -0.062 0.000 0.658 273 V HN 0.249 nan 8.190 nan 0.000 0.452 274 M N -0.607 118.937 119.600 -0.093 0.000 2.159 274 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 274 M C 2.224 178.465 176.300 -0.099 0.000 1.063 274 M CA 1.728 56.966 55.300 -0.103 0.000 1.110 274 M CB -1.301 31.219 32.600 -0.133 0.000 1.374 274 M HN 0.364 nan 8.290 nan 0.000 0.411 275 L N 0.002 121.171 121.223 -0.090 0.000 2.012 275 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 275 L C 2.721 179.554 176.870 -0.061 0.000 1.073 275 L CA 1.569 56.363 54.840 -0.076 0.000 0.748 275 L CB -0.257 41.761 42.059 -0.069 0.000 0.891 275 L HN 0.227 nan 8.230 nan 0.000 0.431 276 R N -0.562 119.904 120.500 -0.056 0.000 2.091 276 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 276 R C 2.395 178.668 176.300 -0.046 0.000 1.136 276 R CA 1.840 57.912 56.100 -0.046 0.000 0.959 276 R CB -0.289 29.987 30.300 -0.040 0.000 0.856 276 R HN 0.430 nan 8.270 nan 0.000 0.437 277 R N -0.010 120.459 120.500 -0.051 0.000 2.092 277 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 277 R C 2.340 178.607 176.300 -0.054 0.000 1.119 277 R CA 1.183 57.254 56.100 -0.049 0.000 0.970 277 R CB -0.275 29.996 30.300 -0.048 0.000 0.864 277 R HN 0.197 nan 8.270 nan 0.000 0.440 278 A N 0.771 123.553 122.820 -0.063 0.000 1.877 278 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 278 A C 2.346 179.901 177.584 -0.049 0.000 1.186 278 A CA 1.419 53.420 52.037 -0.060 0.000 0.620 278 A CB -0.645 18.311 19.000 -0.073 0.000 0.822 278 A HN 0.103 nan 8.150 nan 0.000 0.443 279 V N 0.301 120.190 119.914 -0.042 0.000 2.287 279 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 279 V C 2.582 178.652 176.094 -0.041 0.000 1.053 279 V CA 2.471 64.751 62.300 -0.033 0.000 1.027 279 V CB -0.798 31.008 31.823 -0.029 0.000 0.646 279 V HN 0.805 nan 8.190 nan 0.000 0.447 280 E N 0.169 120.343 120.200 -0.044 0.000 2.058 280 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 280 E C 2.487 179.051 176.600 -0.060 0.000 0.997 280 E CA 1.481 57.854 56.400 -0.045 0.000 0.801 280 E CB -0.104 29.571 29.700 -0.040 0.000 0.746 280 E HN 0.507 nan 8.360 nan 0.000 0.450 281 R N -0.112 120.344 120.500 -0.072 0.000 2.081 281 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 281 R C 2.438 178.648 176.300 -0.149 0.000 1.131 281 R CA 1.079 57.116 56.100 -0.104 0.000 0.960 281 R CB -0.316 29.923 30.300 -0.103 0.000 0.856 281 R HN 0.212 nan 8.270 nan 0.000 0.436 282 A N 1.516 124.259 122.820 -0.129 0.000 1.933 282 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 282 A C 2.078 179.605 177.584 -0.095 0.000 1.175 282 A CA 1.400 53.354 52.037 -0.138 0.000 0.628 282 A CB -0.370 18.598 19.000 -0.053 0.000 0.814 282 A HN 0.222 nan 8.150 nan 0.000 0.444 283 K N -0.165 120.197 120.400 -0.063 0.000 2.063 283 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 283 K C 2.100 178.667 176.600 -0.055 0.000 1.048 283 K CA 1.309 57.570 56.287 -0.043 0.000 0.928 283 K CB -0.332 32.148 32.500 -0.033 0.000 0.713 283 K HN 0.358 nan 8.250 nan 0.000 0.442 284 A N 1.242 124.019 122.820 -0.072 0.000 1.930 284 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 284 A C 2.065 179.597 177.584 -0.087 0.000 1.175 284 A CA 1.271 53.265 52.037 -0.071 0.000 0.627 284 A CB -0.345 18.612 19.000 -0.072 0.000 0.815 284 A HN 0.333 nan 8.150 nan 0.000 0.443 285 R N -0.234 120.184 120.500 -0.137 0.000 2.115 285 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 285 R C 1.051 177.300 176.300 -0.086 0.000 1.100 285 R CA 0.529 56.534 56.100 -0.158 0.000 0.980 285 R CB -0.358 29.722 30.300 -0.367 0.000 0.875 285 R HN 0.427 nan 8.270 nan 0.000 0.445 286 A N 2.158 124.941 122.820 -0.061 0.000 2.491 286 A HA 0.250 4.570 4.320 -0.000 0.000 0.261 286 A C 0.147 177.726 177.584 -0.008 0.000 1.101 286 A CA 0.286 52.315 52.037 -0.013 0.000 0.772 286 A CB 0.228 19.233 19.000 0.009 0.000 1.043 286 A HN 0.068 nan 8.150 nan 0.000 0.501 287 K N 0.000 120.402 120.400 0.003 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 0.003 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