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 3qjg_1_A DATA FIRST_RESID 2 DATA SEQUENCE GENVLICLCG SVNSINISHY IIELKSKFDE VNVIASTNGR KFINGEILKQ DATA SEQUENCE FCDNYYDEFE DPFLNHVDIA NKHDKIIILP ATSNTINKIA NGICDNLLLT DATA SEQUENCE ICHTAFEKLS IFPNMNLRMW ENPVTQNNIR LLKDYGVSIY PANISESYEL DATA SEQUENCE ASKTFKKNVV APEPYKVLEF I 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.964 174.900 0.106 0.000 0.946 2 G CA 0.000 45.141 45.100 0.068 0.000 0.502 3 E N 0.756 121.048 120.200 0.153 0.000 2.390 3 E HA 0.242 4.592 4.350 -0.000 0.000 0.261 3 E C -0.380 176.443 176.600 0.371 0.000 1.076 3 E CA -0.206 56.354 56.400 0.268 0.000 0.905 3 E CB 0.977 30.898 29.700 0.369 0.000 0.984 3 E HN 0.247 nan 8.360 nan 0.000 0.427 4 N N 0.820 119.679 118.700 0.264 0.000 2.314 4 N HA 0.337 5.077 4.740 -0.000 0.000 0.304 4 N C -1.203 174.350 175.510 0.072 0.000 1.073 4 N CA -0.492 52.666 53.050 0.180 0.000 0.822 4 N CB 2.220 40.737 38.487 0.051 0.000 1.280 4 N HN 0.171 nan 8.380 nan 0.000 0.489 5 V N 1.768 121.596 119.914 -0.142 0.000 2.769 5 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 5 V C -1.254 174.785 176.094 -0.092 0.000 1.061 5 V CA -0.817 61.272 62.300 -0.351 0.000 0.931 5 V CB 2.040 33.256 31.823 -1.012 0.000 1.010 5 V HN 0.512 nan 8.190 nan 0.000 0.433 6 L N 6.907 128.001 121.223 -0.215 0.000 2.341 6 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 6 L C -0.693 176.090 176.870 -0.144 0.000 1.005 6 L CA 0.038 54.702 54.840 -0.293 0.000 0.818 6 L CB 1.489 43.143 42.059 -0.675 0.000 1.259 6 L HN 0.633 nan 8.230 nan 0.000 0.418 7 I N 4.593 125.116 120.570 -0.079 0.000 2.331 7 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 7 I C -0.591 175.512 176.117 -0.023 0.000 0.998 7 I CA -0.309 60.958 61.300 -0.055 0.000 1.267 7 I CB 1.063 39.025 38.000 -0.063 0.000 1.386 7 I HN 0.548 nan 8.210 nan 0.000 0.476 8 C N 7.464 126.753 119.300 -0.019 0.000 2.255 8 C HA 0.494 4.954 4.460 -0.000 0.000 0.326 8 C C 0.311 175.289 174.990 -0.021 0.000 1.258 8 C CA -0.783 58.236 59.018 0.002 0.000 1.676 8 C CB -0.622 27.126 27.740 0.013 0.000 2.314 8 C HN 0.558 nan 8.230 nan 0.000 0.509 9 L N 2.865 124.081 121.223 -0.011 0.000 2.307 9 L HA 0.529 4.869 4.340 -0.000 0.000 0.282 9 L C 0.117 176.956 176.870 -0.052 0.000 1.051 9 L CA -0.056 54.753 54.840 -0.053 0.000 0.804 9 L CB 0.727 42.769 42.059 -0.029 0.000 1.197 9 L HN 0.723 nan 8.230 nan 0.000 0.431 10 C N 0.940 120.175 119.300 -0.109 0.000 2.564 10 C HA 0.547 5.007 4.460 -0.000 0.000 0.381 10 C C 1.114 175.948 174.990 -0.260 0.000 1.297 10 C CA -0.759 58.188 59.018 -0.118 0.000 1.846 10 C CB 1.526 29.208 27.740 -0.097 0.000 2.198 10 C HN 0.933 nan 8.230 nan 0.000 0.507 11 G N 1.316 109.957 108.800 -0.264 0.000 2.916 11 G HA2 0.434 4.394 3.960 -0.000 0.000 0.280 11 G HA3 0.434 4.394 3.960 -0.000 0.000 0.280 11 G C -0.155 174.183 174.900 -0.936 0.000 0.758 11 G CA 0.504 45.279 45.100 -0.542 0.000 1.993 11 G HN 0.722 nan 8.290 nan 0.000 0.564 12 S N 0.797 115.646 115.700 -1.418 0.000 2.550 12 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 12 S C 0.937 175.099 174.600 -0.729 0.000 1.145 12 S CA -0.571 57.140 58.200 -0.814 0.000 0.852 12 S CB 1.678 64.645 63.200 -0.387 0.000 1.119 12 S HN 0.111 nan 8.310 nan 0.000 0.465 13 V N 3.645 123.450 119.914 -0.182 0.000 2.626 13 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 13 V C 2.073 178.151 176.094 -0.027 0.000 1.067 13 V CA 1.583 63.921 62.300 0.063 0.000 1.081 13 V CB -0.760 31.134 31.823 0.118 0.000 0.686 13 V HN 0.787 nan 8.190 nan 0.000 0.468 14 N N 0.303 118.944 118.700 -0.098 0.000 2.443 14 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 14 N C 1.984 177.419 175.510 -0.125 0.000 1.037 14 N CA 1.302 54.296 53.050 -0.094 0.000 0.896 14 N CB -0.267 38.154 38.487 -0.110 0.000 0.959 14 N HN 0.374 nan 8.380 nan 0.000 0.442 15 S N 0.649 116.247 115.700 -0.169 0.000 2.440 15 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 15 S C 1.698 176.250 174.600 -0.081 0.000 1.010 15 S CA 0.343 58.453 58.200 -0.149 0.000 0.972 15 S CB -0.093 63.009 63.200 -0.163 0.000 0.774 15 S HN 0.227 nan 8.310 nan 0.000 0.501 16 I N 2.412 122.963 120.570 -0.032 0.000 2.567 16 I HA -0.087 4.083 4.170 -0.000 0.000 0.257 16 I C 1.536 177.620 176.117 -0.055 0.000 1.184 16 I CA 0.905 62.194 61.300 -0.018 0.000 1.451 16 I CB -0.270 37.745 38.000 0.026 0.000 1.089 16 I HN 0.216 nan 8.210 nan 0.000 0.441 17 N N -0.215 118.471 118.700 -0.024 0.000 2.336 17 N HA 0.067 4.807 4.740 -0.000 0.000 0.189 17 N C 1.756 177.257 175.510 -0.015 0.000 1.113 17 N CA 0.253 53.327 53.050 0.040 0.000 0.858 17 N CB 0.245 38.884 38.487 0.254 0.000 0.970 17 N HN 0.208 nan 8.380 nan 0.000 0.471 18 I N 1.659 122.177 120.570 -0.088 0.000 2.423 18 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 18 I C 2.403 178.438 176.117 -0.137 0.000 1.151 18 I CA 1.082 62.333 61.300 -0.083 0.000 1.421 18 I CB -1.130 36.790 38.000 -0.134 0.000 1.079 18 I HN 0.131 nan 8.210 nan 0.000 0.431 19 S N 0.066 115.541 115.700 -0.376 0.000 2.400 19 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 19 S C 1.919 176.217 174.600 -0.504 0.000 1.025 19 S CA 1.034 58.847 58.200 -0.644 0.000 0.993 19 S CB -0.631 61.876 63.200 -1.155 0.000 0.808 19 S HN 0.480 nan 8.310 nan 0.000 0.478 20 H N 0.343 119.298 119.070 -0.193 0.000 2.357 20 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 20 H C 1.942 177.170 175.328 -0.167 0.000 1.082 20 H CA 1.728 57.658 56.048 -0.196 0.000 1.342 20 H CB -0.886 28.734 29.762 -0.236 0.000 1.389 20 H HN 0.592 nan 8.280 nan 0.000 0.511 21 Y N 0.687 120.964 120.300 -0.039 0.000 2.200 21 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 21 Y C 2.833 178.709 175.900 -0.039 0.000 1.137 21 Y CA 0.639 58.703 58.100 -0.061 0.000 1.163 21 Y CB -0.400 37.983 38.460 -0.127 0.000 0.988 21 Y HN 0.022 nan 8.280 nan 0.000 0.518 22 I N -0.167 120.465 120.570 0.103 0.000 2.163 22 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 22 I C 2.176 178.348 176.117 0.091 0.000 1.085 22 I CA 1.458 62.806 61.300 0.079 0.000 1.347 22 I CB -0.471 37.566 38.000 0.062 0.000 1.044 22 I HN 0.230 nan 8.210 nan 0.000 0.408 23 I N 0.420 121.017 120.570 0.046 0.000 2.208 23 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 23 I C 2.503 178.668 176.117 0.079 0.000 1.097 23 I CA 1.349 62.694 61.300 0.076 0.000 1.363 23 I CB -0.410 37.615 38.000 0.042 0.000 1.051 23 I HN 0.299 nan 8.210 nan 0.000 0.413 24 E N 0.583 120.819 120.200 0.060 0.000 2.112 24 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 24 E C 2.319 178.990 176.600 0.118 0.000 0.979 24 E CA 0.789 57.227 56.400 0.062 0.000 0.814 24 E CB -0.265 29.443 29.700 0.014 0.000 0.762 24 E HN 0.471 nan 8.360 nan 0.000 0.460 25 L N 1.003 122.325 121.223 0.164 0.000 2.131 25 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 25 L C 2.312 179.362 176.870 0.300 0.000 1.092 25 L CA 0.928 55.939 54.840 0.286 0.000 0.759 25 L CB -0.274 41.940 42.059 0.258 0.000 0.903 25 L HN -0.013 nan 8.230 nan 0.000 0.435 26 K N 0.016 120.535 120.400 0.198 0.000 2.281 26 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 26 K C 2.280 178.955 176.600 0.125 0.000 1.046 26 K CA 1.607 57.995 56.287 0.168 0.000 0.938 26 K CB -0.162 32.419 32.500 0.135 0.000 0.737 26 K HN 0.470 nan 8.250 nan 0.000 0.458 27 S N 0.375 116.135 115.700 0.100 0.000 2.428 27 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 27 S C 1.898 176.503 174.600 0.009 0.000 1.014 27 S CA 0.789 59.020 58.200 0.052 0.000 0.957 27 S CB 0.138 63.363 63.200 0.041 0.000 0.784 27 S HN 0.214 nan 8.310 nan 0.000 0.499 28 K N -0.711 119.682 120.400 -0.012 0.000 2.308 28 K HA 0.304 4.624 4.320 -0.000 0.000 0.197 28 K C -0.845 175.521 176.600 -0.391 0.000 1.049 28 K CA 0.161 56.300 56.287 -0.246 0.000 0.991 28 K CB 0.291 32.540 32.500 -0.419 0.000 0.836 28 K HN 0.353 nan 8.250 nan 0.000 0.500 29 F N 0.518 120.508 119.950 0.067 0.000 2.546 29 F HA 0.199 4.726 4.527 -0.000 0.000 0.320 29 F C 0.797 176.636 175.800 0.066 0.000 1.076 29 F CA -1.026 57.018 58.000 0.072 0.000 0.928 29 F CB 1.789 40.844 39.000 0.091 0.000 1.189 29 F HN -0.159 nan 8.300 nan 0.000 0.465 30 D N 0.451 121.007 120.400 0.261 0.000 2.077 30 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 30 D C 0.093 176.487 176.300 0.157 0.000 0.983 30 D CA 1.563 55.659 54.000 0.160 0.000 0.841 30 D CB 0.081 40.952 40.800 0.117 0.000 0.992 30 D HN 0.528 nan 8.370 nan 0.000 0.450 31 E N -0.151 120.144 120.200 0.158 0.000 2.191 31 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 31 E C -1.029 175.659 176.600 0.146 0.000 0.972 31 E CA -0.473 56.004 56.400 0.129 0.000 0.804 31 E CB 2.620 32.379 29.700 0.099 0.000 1.110 31 E HN -0.180 nan 8.360 nan 0.000 0.394 32 V N 4.290 124.277 119.914 0.121 0.000 2.407 32 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 32 V C -0.371 175.771 176.094 0.080 0.000 1.018 32 V CA -0.887 61.466 62.300 0.088 0.000 0.842 32 V CB 1.289 33.168 31.823 0.094 0.000 0.996 32 V HN 0.610 nan 8.190 nan 0.000 0.426 33 N N 2.919 121.669 118.700 0.084 0.000 2.402 33 N HA 0.809 5.549 4.740 -0.000 0.000 0.294 33 N C -1.104 174.423 175.510 0.028 0.000 1.203 33 N CA -0.427 52.652 53.050 0.049 0.000 0.838 33 N CB 2.637 41.229 38.487 0.174 0.000 1.306 33 N HN 0.353 nan 8.380 nan 0.000 0.510 34 V N 1.018 120.945 119.914 0.022 0.000 2.888 34 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 34 V C -0.541 175.653 176.094 0.166 0.000 1.114 34 V CA -0.773 61.596 62.300 0.114 0.000 0.940 34 V CB 2.576 34.503 31.823 0.175 0.000 1.021 34 V HN 0.601 nan 8.190 nan 0.000 0.426 35 I N 2.247 122.915 120.570 0.165 0.000 2.686 35 I HA 0.876 5.046 4.170 -0.000 0.000 0.295 35 I C -0.362 175.843 176.117 0.146 0.000 1.114 35 I CA -0.514 60.865 61.300 0.131 0.000 1.038 35 I CB 2.066 40.147 38.000 0.134 0.000 1.238 35 I HN 0.811 nan 8.210 nan 0.000 0.420 36 A N 4.397 127.315 122.820 0.163 0.000 2.311 36 A HA 0.752 5.072 4.320 -0.000 0.000 0.334 36 A C -0.047 177.589 177.584 0.088 0.000 1.139 36 A CA -0.267 51.849 52.037 0.132 0.000 0.830 36 A CB 1.247 20.356 19.000 0.181 0.000 1.234 36 A HN 0.815 nan 8.150 nan 0.000 0.483 37 S N 0.354 116.092 115.700 0.063 0.000 2.626 37 S HA 0.203 4.673 4.470 -0.000 0.000 0.257 37 S C 1.020 175.663 174.600 0.071 0.000 1.288 37 S CA 0.611 58.847 58.200 0.061 0.000 0.980 37 S CB 0.165 63.389 63.200 0.039 0.000 0.975 37 S HN 0.662 nan 8.310 nan 0.000 0.577 38 T N 1.748 116.351 114.554 0.081 0.000 2.732 38 T HA -0.054 4.296 4.350 -0.000 0.000 0.261 38 T C 1.684 176.405 174.700 0.034 0.000 1.040 38 T CA 1.320 63.466 62.100 0.076 0.000 1.145 38 T CB -0.695 68.269 68.868 0.160 0.000 0.866 38 T HN 0.615 nan 8.240 nan 0.000 0.427 39 N N 1.201 119.944 118.700 0.071 0.000 2.364 39 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 39 N C 2.038 177.668 175.510 0.199 0.000 1.022 39 N CA 0.980 54.096 53.050 0.110 0.000 0.883 39 N CB -0.634 37.926 38.487 0.121 0.000 0.965 39 N HN 0.498 nan 8.380 nan 0.000 0.438 40 G N 1.037 109.923 108.800 0.143 0.000 2.443 40 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 40 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 40 G C 1.675 176.708 174.900 0.220 0.000 1.131 40 G CA 0.113 45.313 45.100 0.166 0.000 0.775 40 G HN 0.300 nan 8.290 nan 0.000 0.547 41 R N 0.859 121.427 120.500 0.114 0.000 2.127 41 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 41 R C 2.512 178.836 176.300 0.040 0.000 1.134 41 R CA 1.562 57.697 56.100 0.057 0.000 0.975 41 R CB -0.237 30.020 30.300 -0.072 0.000 0.865 41 R HN 0.535 nan 8.270 nan 0.000 0.447 42 K N -0.117 120.298 120.400 0.026 0.000 2.365 42 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 42 K C 1.166 177.676 176.600 -0.150 0.000 1.045 42 K CA 1.176 57.401 56.287 -0.102 0.000 0.962 42 K CB -0.034 32.341 32.500 -0.208 0.000 0.759 42 K HN 0.136 nan 8.250 nan 0.000 0.469 43 F N 2.293 122.217 119.950 -0.044 0.000 2.710 43 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 43 F C 1.350 177.118 175.800 -0.054 0.000 1.137 43 F CA -0.340 57.633 58.000 -0.045 0.000 1.444 43 F CB 0.184 39.159 39.000 -0.043 0.000 1.111 43 F HN 0.066 nan 8.300 nan 0.000 0.580 44 I N -2.509 118.117 120.570 0.093 0.000 3.294 44 I HA 0.501 4.671 4.170 -0.000 0.000 0.311 44 I C -1.230 174.859 176.117 -0.045 0.000 1.111 44 I CA -0.992 60.313 61.300 0.009 0.000 0.976 44 I CB 1.891 39.879 38.000 -0.021 0.000 1.260 44 I HN -0.213 nan 8.210 nan 0.000 0.474 45 N N 0.985 119.630 118.700 -0.092 0.000 2.576 45 N HA 0.373 5.113 4.740 -0.000 0.000 0.269 45 N C 0.587 175.983 175.510 -0.190 0.000 1.058 45 N CA -0.055 52.936 53.050 -0.099 0.000 0.860 45 N CB 1.646 40.098 38.487 -0.058 0.000 1.249 45 N HN 0.917 nan 8.380 nan 0.000 0.525 46 G N 1.959 110.603 108.800 -0.260 0.000 2.462 46 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 46 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 46 G C 0.977 175.694 174.900 -0.305 0.000 1.121 46 G CA 0.647 45.424 45.100 -0.538 0.000 0.758 46 G HN 0.593 nan 8.290 nan 0.000 0.559 47 E N 0.084 120.204 120.200 -0.134 0.000 2.230 47 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 47 E C 2.553 179.106 176.600 -0.079 0.000 0.987 47 E CA 0.012 56.366 56.400 -0.077 0.000 0.841 47 E CB -0.003 29.673 29.700 -0.040 0.000 0.783 47 E HN 0.321 nan 8.360 nan 0.000 0.481 48 I N 1.284 121.815 120.570 -0.065 0.000 2.202 48 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 48 I C 2.485 178.641 176.117 0.066 0.000 1.091 48 I CA 0.924 62.227 61.300 0.006 0.000 1.368 48 I CB -1.033 36.988 38.000 0.035 0.000 1.058 48 I HN 0.102 nan 8.210 nan 0.000 0.410 49 L N 0.349 121.553 121.223 -0.031 0.000 2.043 49 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 49 L C 2.312 179.195 176.870 0.022 0.000 1.075 49 L CA 1.518 56.353 54.840 -0.009 0.000 0.752 49 L CB -0.648 41.261 42.059 -0.251 0.000 0.891 49 L HN 0.209 nan 8.230 nan 0.000 0.432 50 K N -0.518 119.845 120.400 -0.062 0.000 2.442 50 K HA -0.117 4.203 4.320 -0.000 0.000 0.198 50 K C 2.032 178.561 176.600 -0.118 0.000 1.042 50 K CA 0.439 56.696 56.287 -0.049 0.000 0.958 50 K CB 0.049 32.529 32.500 -0.033 0.000 0.766 50 K HN 0.337 nan 8.250 nan 0.000 0.474 51 Q N -0.707 118.954 119.800 -0.232 0.000 2.230 51 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 51 Q C 1.231 176.798 176.000 -0.722 0.000 0.963 51 Q CA 1.342 56.824 55.803 -0.536 0.000 0.866 51 Q CB 0.152 28.411 28.738 -0.798 0.000 0.931 51 Q HN 0.360 nan 8.270 nan 0.000 0.452 52 F N -0.695 119.237 119.950 -0.031 0.000 2.577 52 F HA 0.059 4.586 4.527 -0.000 0.000 0.276 52 F C 1.596 177.393 175.800 -0.005 0.000 1.032 52 F CA -0.472 57.518 58.000 -0.017 0.000 1.297 52 F CB -0.459 38.525 39.000 -0.027 0.000 1.061 52 F HN -0.012 nan 8.300 nan 0.000 0.680 53 C N 0.723 120.118 119.300 0.159 0.000 2.470 53 C HA 0.294 4.754 4.460 -0.000 0.000 0.350 53 C C 1.534 176.553 174.990 0.048 0.000 1.341 53 C CA -0.572 58.503 59.018 0.096 0.000 2.440 53 C CB 0.850 28.638 27.740 0.079 0.000 2.295 53 C HN 0.455 nan 8.230 nan 0.000 0.645 54 D N 0.026 120.449 120.400 0.038 0.000 2.259 54 D HA 0.079 4.719 4.640 -0.000 0.000 0.216 54 D C -0.063 176.224 176.300 -0.022 0.000 0.961 54 D CA 1.164 55.175 54.000 0.019 0.000 0.878 54 D CB 0.028 40.851 40.800 0.039 0.000 1.009 54 D HN 0.627 nan 8.370 nan 0.000 0.490 55 N N -0.156 118.495 118.700 -0.082 0.000 2.310 55 N HA 0.114 4.854 4.740 -0.000 0.000 0.292 55 N C -1.675 173.672 175.510 -0.272 0.000 1.049 55 N CA -0.451 52.463 53.050 -0.226 0.000 0.849 55 N CB 2.603 40.819 38.487 -0.453 0.000 1.532 55 N HN -0.007 nan 8.380 nan 0.000 0.479 56 Y N 2.695 122.810 120.300 -0.308 0.000 2.334 56 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 56 Y C -1.275 174.503 175.900 -0.203 0.000 0.960 56 Y CA -0.791 57.175 58.100 -0.222 0.000 1.164 56 Y CB 0.219 38.631 38.460 -0.080 0.000 1.155 56 Y HN 0.379 nan 8.280 nan 0.000 0.478 57 Y N 4.507 124.569 120.300 -0.396 0.000 2.365 57 Y HA 0.308 4.858 4.550 -0.000 0.000 0.340 57 Y C 0.024 175.582 175.900 -0.570 0.000 1.016 57 Y CA -0.673 57.236 58.100 -0.318 0.000 1.196 57 Y CB 0.785 39.165 38.460 -0.135 0.000 1.167 57 Y HN 0.525 nan 8.280 nan 0.000 0.509 58 D N 3.008 123.283 120.400 -0.210 0.000 2.440 58 D HA 0.106 4.746 4.640 -0.000 0.000 0.252 58 D C 0.733 177.068 176.300 0.059 0.000 1.180 58 D CA -0.290 53.608 54.000 -0.169 0.000 0.894 58 D CB 0.760 41.490 40.800 -0.116 0.000 1.111 58 D HN 0.750 nan 8.370 nan 0.000 0.544 59 E N 2.484 122.754 120.200 0.117 0.000 2.209 59 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 59 E C 0.933 177.628 176.600 0.157 0.000 0.993 59 E CA 0.960 57.440 56.400 0.133 0.000 0.819 59 E CB 0.159 29.944 29.700 0.141 0.000 0.745 59 E HN 0.549 nan 8.360 nan 0.000 0.477 60 F N 0.424 120.386 119.950 0.019 0.000 2.234 60 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 60 F C 2.518 178.345 175.800 0.045 0.000 1.089 60 F CA 0.790 58.811 58.000 0.034 0.000 1.343 60 F CB 0.129 39.153 39.000 0.040 0.000 1.040 60 F HN 0.049 nan 8.300 nan 0.000 0.498 61 E N -0.112 120.219 120.200 0.218 0.000 2.107 61 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 61 E C -0.016 176.651 176.600 0.112 0.000 0.982 61 E CA 0.975 57.461 56.400 0.144 0.000 0.809 61 E CB 0.181 29.956 29.700 0.126 0.000 0.756 61 E HN 0.099 nan 8.360 nan 0.000 0.459 62 D N -0.541 119.924 120.400 0.110 0.000 2.378 62 D HA 0.177 4.817 4.640 -0.000 0.000 0.265 62 D C -2.292 174.076 176.300 0.115 0.000 1.229 62 D CA -2.183 51.886 54.000 0.114 0.000 0.914 62 D CB 1.485 42.352 40.800 0.112 0.000 1.140 62 D HN -0.086 nan 8.370 nan 0.000 0.516 63 P HA 0.111 nan 4.420 nan 0.000 0.237 63 P C 0.606 177.882 177.300 -0.039 0.000 1.178 63 P CA 0.414 63.526 63.100 0.020 0.000 0.766 63 P CB -0.022 31.677 31.700 -0.002 0.000 0.876 64 F N -1.121 118.824 119.950 -0.008 0.000 2.660 64 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 64 F C 0.927 176.728 175.800 0.001 0.000 1.103 64 F CA -0.452 57.546 58.000 -0.002 0.000 1.340 64 F CB -0.261 38.737 39.000 -0.004 0.000 1.048 64 F HN -0.253 nan 8.300 nan 0.000 0.551 65 L N 1.288 122.570 121.223 0.099 0.000 2.578 65 L HA -0.105 4.235 4.340 -0.000 0.000 0.279 65 L C 0.638 177.512 176.870 0.007 0.000 1.227 65 L CA 0.344 55.206 54.840 0.036 0.000 0.900 65 L CB 0.001 42.060 42.059 0.001 0.000 1.144 65 L HN 0.158 nan 8.230 nan 0.000 0.496 66 N N 2.726 121.409 118.700 -0.028 0.000 2.426 66 N HA 0.032 4.772 4.740 -0.000 0.000 0.257 66 N C 1.105 176.527 175.510 -0.147 0.000 1.002 66 N CA -0.477 52.529 53.050 -0.074 0.000 0.942 66 N CB 0.882 39.305 38.487 -0.106 0.000 1.112 66 N HN 0.646 nan 8.380 nan 0.000 0.499 67 H N 2.722 121.749 119.070 -0.071 0.000 2.387 67 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 67 H C 1.292 176.597 175.328 -0.038 0.000 1.099 67 H CA 1.132 57.142 56.048 -0.063 0.000 1.315 67 H CB -0.277 29.463 29.762 -0.037 0.000 1.380 67 H HN 0.245 nan 8.280 nan 0.000 0.513 68 V N 2.011 121.565 119.914 -0.599 0.000 2.323 68 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 68 V C 2.096 178.097 176.094 -0.155 0.000 1.041 68 V CA 2.064 64.185 62.300 -0.298 0.000 1.025 68 V CB -0.374 31.254 31.823 -0.326 0.000 0.656 68 V HN 0.312 nan 8.190 nan 0.000 0.451 69 D N 0.083 120.382 120.400 -0.168 0.000 2.117 69 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 69 D C 2.073 178.332 176.300 -0.069 0.000 0.982 69 D CA 1.228 55.170 54.000 -0.097 0.000 0.828 69 D CB -0.187 40.561 40.800 -0.088 0.000 0.967 69 D HN 0.380 nan 8.370 nan 0.000 0.464 70 I N 1.156 121.665 120.570 -0.101 0.000 2.142 70 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 70 I C 2.490 178.687 176.117 0.133 0.000 1.078 70 I CA 1.167 62.425 61.300 -0.069 0.000 1.343 70 I CB -0.289 37.529 38.000 -0.303 0.000 1.046 70 I HN -0.068 nan 8.210 nan 0.000 0.405 71 A N 1.083 123.947 122.820 0.072 0.000 1.883 71 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 71 A C 1.995 179.654 177.584 0.124 0.000 1.186 71 A CA 2.216 54.325 52.037 0.119 0.000 0.624 71 A CB -0.780 18.263 19.000 0.073 0.000 0.822 71 A HN 0.448 nan 8.150 nan 0.000 0.444 72 N N -0.418 118.311 118.700 0.050 0.000 2.381 72 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 72 N C 1.468 176.979 175.510 0.002 0.000 1.025 72 N CA 1.329 54.393 53.050 0.023 0.000 0.888 72 N CB -0.315 38.168 38.487 -0.007 0.000 0.965 72 N HN 0.684 nan 8.380 nan 0.000 0.438 73 K N 0.164 120.542 120.400 -0.037 0.000 2.439 73 K HA -0.041 4.279 4.320 -0.000 0.000 0.197 73 K C -0.457 175.949 176.600 -0.323 0.000 1.041 73 K CA 0.592 56.764 56.287 -0.191 0.000 0.970 73 K CB 0.104 32.438 32.500 -0.276 0.000 0.773 73 K HN 0.299 nan 8.250 nan 0.000 0.479 74 H N -0.306 118.791 119.070 0.046 0.000 2.495 74 H HA 0.158 4.714 4.556 -0.000 0.000 0.348 74 H C -0.114 175.245 175.328 0.052 0.000 1.113 74 H CA -0.750 55.326 56.048 0.047 0.000 1.195 74 H CB 1.950 31.734 29.762 0.038 0.000 1.521 74 H HN 0.021 nan 8.280 nan 0.000 0.509 75 D N 1.576 122.082 120.400 0.177 0.000 2.213 75 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 75 D C 0.058 176.445 176.300 0.146 0.000 0.961 75 D CA 1.110 55.204 54.000 0.156 0.000 0.853 75 D CB 0.579 41.496 40.800 0.194 0.000 0.967 75 D HN 0.274 nan 8.370 nan 0.000 0.496 76 K N 0.756 121.224 120.400 0.114 0.000 2.427 76 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 76 K C -0.471 176.135 176.600 0.009 0.000 0.931 76 K CA -0.520 55.805 56.287 0.064 0.000 0.793 76 K CB 2.923 35.452 32.500 0.048 0.000 1.211 76 K HN -0.068 nan 8.250 nan 0.000 0.426 77 I N 4.046 124.635 120.570 0.031 0.000 2.466 77 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 77 I C 0.019 176.167 176.117 0.052 0.000 1.026 77 I CA -1.117 60.185 61.300 0.002 0.000 1.078 77 I CB 1.719 39.727 38.000 0.013 0.000 1.249 77 I HN 0.515 nan 8.210 nan 0.000 0.429 78 I N 4.514 125.117 120.570 0.055 0.000 2.509 78 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 78 I C -1.039 175.146 176.117 0.112 0.000 1.020 78 I CA -0.737 60.658 61.300 0.159 0.000 1.088 78 I CB 2.120 40.287 38.000 0.278 0.000 1.267 78 I HN 0.409 nan 8.210 nan 0.000 0.430 79 I N 6.979 127.639 120.570 0.149 0.000 2.307 79 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 79 I C -0.738 175.450 176.117 0.118 0.000 1.021 79 I CA -0.429 60.924 61.300 0.088 0.000 1.224 79 I CB 1.364 39.396 38.000 0.054 0.000 1.376 79 I HN 0.517 nan 8.210 nan 0.000 0.470 80 L N 9.439 130.645 121.223 -0.028 0.000 2.580 80 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 80 L C -2.603 174.105 176.870 -0.271 0.000 0.955 80 L CA -1.434 53.298 54.840 -0.181 0.000 0.886 80 L CB 2.777 44.579 42.059 -0.427 0.000 1.263 80 L HN 0.272 nan 8.230 nan 0.000 0.406 81 P HA 0.237 nan 4.420 nan 0.000 0.275 81 P C -1.227 176.003 177.300 -0.116 0.000 1.228 81 P CA -0.378 62.607 63.100 -0.190 0.000 0.786 81 P CB 1.486 33.059 31.700 -0.212 0.000 0.927 82 A N 2.263 125.043 122.820 -0.066 0.000 2.258 82 A HA 0.549 4.869 4.320 -0.000 0.000 0.316 82 A C 0.612 178.174 177.584 -0.037 0.000 1.279 82 A CA -0.407 51.612 52.037 -0.030 0.000 0.876 82 A CB -0.097 18.910 19.000 0.013 0.000 1.170 82 A HN 0.585 nan 8.150 nan 0.000 0.520 83 T N 0.299 114.830 114.554 -0.038 0.000 2.860 83 T HA 0.240 4.590 4.350 -0.000 0.000 0.299 83 T C 1.388 176.105 174.700 0.027 0.000 1.045 83 T CA 0.337 62.423 62.100 -0.022 0.000 1.071 83 T CB 1.243 70.090 68.868 -0.034 0.000 0.985 83 T HN 0.612 nan 8.240 nan 0.000 0.537 84 S N 1.119 116.849 115.700 0.050 0.000 2.374 84 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 84 S C 2.022 176.655 174.600 0.055 0.000 1.037 84 S CA 1.941 60.188 58.200 0.079 0.000 1.024 84 S CB -0.924 62.327 63.200 0.085 0.000 0.861 84 S HN 0.905 nan 8.310 nan 0.000 0.456 85 N N 0.145 118.868 118.700 0.038 0.000 2.043 85 N HA -0.109 4.631 4.740 -0.000 0.000 0.193 85 N C 1.708 177.239 175.510 0.035 0.000 1.037 85 N CA 2.471 55.541 53.050 0.033 0.000 0.851 85 N CB -0.779 37.725 38.487 0.028 0.000 1.027 85 N HN 0.314 nan 8.380 nan 0.000 0.422 86 T N 0.433 115.005 114.554 0.030 0.000 2.720 86 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 86 T C 1.880 176.608 174.700 0.046 0.000 1.037 86 T CA 1.318 63.439 62.100 0.034 0.000 1.144 86 T CB -0.323 68.559 68.868 0.024 0.000 0.864 86 T HN 0.234 nan 8.240 nan 0.000 0.444 87 I N 1.463 122.063 120.570 0.050 0.000 2.226 87 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 87 I C 2.354 178.504 176.117 0.056 0.000 1.100 87 I CA 1.031 62.364 61.300 0.056 0.000 1.374 87 I CB -0.270 37.780 38.000 0.083 0.000 1.057 87 I HN 0.204 nan 8.210 nan 0.000 0.413 88 N N 0.625 119.357 118.700 0.053 0.000 2.270 88 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 88 N C 1.713 177.257 175.510 0.057 0.000 1.016 88 N CA 0.912 53.991 53.050 0.048 0.000 0.870 88 N CB -0.120 38.389 38.487 0.036 0.000 0.979 88 N HN 0.370 nan 8.380 nan 0.000 0.431 89 K N 1.003 121.435 120.400 0.053 0.000 2.025 89 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 89 K C 2.131 178.783 176.600 0.087 0.000 1.049 89 K CA 0.748 57.066 56.287 0.052 0.000 0.933 89 K CB -0.233 32.289 32.500 0.036 0.000 0.714 89 K HN 0.151 nan 8.250 nan 0.000 0.438 90 I N 1.346 121.981 120.570 0.109 0.000 2.208 90 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 90 I C 2.548 178.811 176.117 0.245 0.000 1.097 90 I CA 1.198 62.609 61.300 0.185 0.000 1.363 90 I CB -0.490 37.594 38.000 0.140 0.000 1.051 90 I HN 0.126 nan 8.210 nan 0.000 0.413 91 A N 0.617 123.537 122.820 0.167 0.000 1.986 91 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 91 A C 1.922 179.654 177.584 0.246 0.000 1.171 91 A CA 1.964 54.124 52.037 0.205 0.000 0.640 91 A CB -0.554 18.514 19.000 0.114 0.000 0.811 91 A HN 0.504 nan 8.150 nan 0.000 0.451 92 N N -1.449 117.353 118.700 0.169 0.000 2.236 92 N HA 0.180 4.920 4.740 -0.000 0.000 0.196 92 N C 0.961 176.528 175.510 0.095 0.000 1.114 92 N CA 0.835 53.959 53.050 0.122 0.000 0.859 92 N CB 0.656 39.185 38.487 0.071 0.000 0.982 92 N HN 0.614 nan 8.380 nan 0.000 0.493 93 G N 1.586 110.469 108.800 0.139 0.000 2.143 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 93 G C 0.046 174.844 174.900 -0.169 0.000 0.991 93 G CA -0.185 44.945 45.100 0.050 0.000 0.689 93 G HN 0.319 nan 8.290 nan 0.000 0.522 94 I N 1.073 121.602 120.570 -0.067 0.000 2.379 94 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 94 I C 1.009 177.061 176.117 -0.109 0.000 1.063 94 I CA -0.349 60.897 61.300 -0.090 0.000 1.351 94 I CB 0.826 38.808 38.000 -0.030 0.000 1.410 94 I HN 0.357 nan 8.210 nan 0.000 0.505 95 C N 2.149 121.346 119.300 -0.171 0.000 3.188 95 C HA 0.386 4.846 4.460 -0.000 0.000 0.230 95 C C 0.548 175.462 174.990 -0.126 0.000 1.239 95 C CA -0.868 58.062 59.018 -0.148 0.000 1.494 95 C CB -0.872 26.730 27.740 -0.230 0.000 1.798 95 C HN 0.800 nan 8.230 nan 0.000 0.458 96 D N 0.625 120.980 120.400 -0.075 0.000 2.340 96 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 96 D C 0.349 176.624 176.300 -0.043 0.000 1.081 96 D CA 0.249 54.211 54.000 -0.064 0.000 0.842 96 D CB -0.005 40.768 40.800 -0.045 0.000 0.934 96 D HN 0.712 nan 8.370 nan 0.000 0.511 97 N N -1.014 117.667 118.700 -0.032 0.000 2.831 97 N HA 0.203 4.943 4.740 -0.000 0.000 0.276 97 N C 0.258 175.757 175.510 -0.020 0.000 1.416 97 N CA -1.000 52.045 53.050 -0.008 0.000 0.799 97 N CB 0.875 39.389 38.487 0.045 0.000 1.554 97 N HN -0.119 nan 8.380 nan 0.000 0.541 98 L N 0.094 121.318 121.223 0.001 0.000 2.056 98 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 98 L C 1.807 178.685 176.870 0.012 0.000 1.078 98 L CA 1.380 56.217 54.840 -0.004 0.000 0.749 98 L CB -0.995 41.068 42.059 0.007 0.000 0.901 98 L HN 0.752 nan 8.230 nan 0.000 0.433 99 L N -1.252 119.988 121.223 0.029 0.000 2.012 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 99 L C 2.365 179.260 176.870 0.043 0.000 1.073 99 L CA 1.750 56.611 54.840 0.036 0.000 0.748 99 L CB -0.221 41.864 42.059 0.043 0.000 0.891 99 L HN 0.325 nan 8.230 nan 0.000 0.431 100 L N -0.971 120.273 121.223 0.034 0.000 2.109 100 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 100 L C 2.472 179.374 176.870 0.053 0.000 1.086 100 L CA 1.495 56.362 54.840 0.045 0.000 0.760 100 L CB -0.840 41.230 42.059 0.019 0.000 0.910 100 L HN 0.280 nan 8.230 nan 0.000 0.437 101 T N 0.310 114.861 114.554 -0.005 0.000 2.746 101 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 101 T C 1.930 176.679 174.700 0.082 0.000 1.039 101 T CA 1.265 63.340 62.100 -0.042 0.000 1.142 101 T CB -0.216 68.522 68.868 -0.215 0.000 0.866 101 T HN 0.180 nan 8.240 nan 0.000 0.444 102 I N 0.909 121.537 120.570 0.097 0.000 2.194 102 I HA -0.240 3.930 4.170 -0.000 0.000 0.246 102 I C 2.576 178.773 176.117 0.134 0.000 1.093 102 I CA 1.034 62.403 61.300 0.115 0.000 1.355 102 I CB -0.505 37.527 38.000 0.054 0.000 1.046 102 I HN 0.340 nan 8.210 nan 0.000 0.413 103 C N -0.705 118.685 119.300 0.151 0.000 2.457 103 C HA -0.145 4.315 4.460 -0.000 0.000 0.278 103 C C 2.781 177.982 174.990 0.353 0.000 1.309 103 C CA 0.644 59.788 59.018 0.210 0.000 1.735 103 C CB -1.347 26.494 27.740 0.169 0.000 1.992 103 C HN 0.531 nan 8.230 nan 0.000 0.493 104 H N 1.457 120.636 119.070 0.182 0.000 2.422 104 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 104 H C 2.251 177.535 175.328 -0.074 0.000 1.098 104 H CA 2.148 58.232 56.048 0.060 0.000 1.315 104 H CB -0.064 29.685 29.762 -0.022 0.000 1.382 104 H HN 0.564 nan 8.280 nan 0.000 0.523 105 T N -3.439 111.135 114.554 0.032 0.000 3.129 105 T HA 0.358 4.708 4.350 -0.000 0.000 0.251 105 T C 0.965 175.657 174.700 -0.014 0.000 1.117 105 T CA 0.266 62.348 62.100 -0.030 0.000 1.034 105 T CB 0.102 69.036 68.868 0.111 0.000 0.968 105 T HN 0.358 nan 8.240 nan 0.000 0.526 106 A N -0.285 122.579 122.820 0.074 0.000 2.758 106 A HA 0.560 4.880 4.320 -0.000 0.000 0.223 106 A C 0.661 178.390 177.584 0.241 0.000 0.877 106 A CA -0.523 51.588 52.037 0.125 0.000 1.152 106 A CB -0.711 18.356 19.000 0.113 0.000 1.239 106 A HN 0.245 nan 8.150 nan 0.000 0.470 107 F N 1.929 121.871 119.950 -0.014 0.000 2.120 107 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 107 F C 2.724 178.539 175.800 0.024 0.000 1.095 107 F CA 1.992 59.998 58.000 0.010 0.000 1.249 107 F CB -0.039 38.959 39.000 -0.004 0.000 0.995 107 F HN 0.663 nan 8.300 nan 0.000 0.480 108 E N 1.048 121.379 120.200 0.219 0.000 2.401 108 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 108 E C 1.002 177.656 176.600 0.089 0.000 1.023 108 E CA 1.261 57.734 56.400 0.121 0.000 0.859 108 E CB -0.578 29.174 29.700 0.087 0.000 0.780 108 E HN 0.415 nan 8.360 nan 0.000 0.523 109 K N 0.218 120.678 120.400 0.101 0.000 2.387 109 K HA 0.251 4.571 4.320 -0.000 0.000 0.203 109 K C -0.042 176.603 176.600 0.075 0.000 1.030 109 K CA -0.344 55.994 56.287 0.085 0.000 1.099 109 K CB 0.642 33.198 32.500 0.094 0.000 0.863 109 K HN -0.014 nan 8.250 nan 0.000 0.529 110 L N 0.722 121.981 121.223 0.061 0.000 2.322 110 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 110 L C -1.120 175.760 176.870 0.016 0.000 1.014 110 L CA -0.102 54.763 54.840 0.041 0.000 0.815 110 L CB 2.045 44.119 42.059 0.025 0.000 1.247 110 L HN -0.171 nan 8.230 nan 0.000 0.421 111 S N 5.539 121.268 115.700 0.049 0.000 2.532 111 S HA 0.683 5.153 4.470 -0.000 0.000 0.299 111 S C -0.652 173.933 174.600 -0.025 0.000 1.105 111 S CA -0.412 57.812 58.200 0.039 0.000 1.018 111 S CB 1.250 64.537 63.200 0.145 0.000 1.021 111 S HN 0.497 nan 8.310 nan 0.000 0.483 112 I N 2.900 123.385 120.570 -0.143 0.000 2.406 112 I HA 0.411 4.580 4.170 -0.000 0.000 0.290 112 I C -1.321 174.590 176.117 -0.343 0.000 0.999 112 I CA -0.544 60.686 61.300 -0.116 0.000 1.124 112 I CB 1.277 39.249 38.000 -0.046 0.000 1.289 112 I HN 0.549 nan 8.210 nan 0.000 0.441 113 F N 7.112 127.022 119.950 -0.066 0.000 2.310 113 F HA 0.378 4.905 4.527 -0.000 0.000 0.365 113 F C -2.150 173.547 175.800 -0.173 0.000 1.080 113 F CA -2.349 55.557 58.000 -0.158 0.000 1.187 113 F CB 0.426 39.270 39.000 -0.260 0.000 1.465 113 F HN 0.181 nan 8.300 nan 0.000 0.496 114 P HA 0.044 nan 4.420 nan 0.000 0.269 114 P C -0.740 176.438 177.300 -0.204 0.000 1.209 114 P CA -0.074 62.939 63.100 -0.146 0.000 0.776 114 P CB 0.633 32.129 31.700 -0.340 0.000 0.876 115 N N 1.858 120.463 118.700 -0.158 0.000 2.699 115 N HA 0.526 5.266 4.740 -0.000 0.000 0.271 115 N C -1.237 174.210 175.510 -0.105 0.000 1.216 115 N CA -0.429 52.530 53.050 -0.151 0.000 0.844 115 N CB 0.370 38.774 38.487 -0.139 0.000 1.462 115 N HN 0.390 nan 8.380 nan 0.000 0.555 116 M N 0.599 120.141 119.600 -0.097 0.000 2.822 116 M HA 0.348 4.828 4.480 -0.000 0.000 0.275 116 M C -1.666 174.632 176.300 -0.004 0.000 1.084 116 M CA -0.992 54.292 55.300 -0.028 0.000 0.814 116 M CB 1.051 33.671 32.600 0.033 0.000 1.693 116 M HN 0.195 nan 8.290 nan 0.000 0.531 117 N N 1.286 120.000 118.700 0.024 0.000 2.353 117 N HA -0.017 4.723 4.740 -0.000 0.000 0.248 117 N C 0.562 176.126 175.510 0.090 0.000 1.240 117 N CA 0.056 53.132 53.050 0.043 0.000 0.862 117 N CB 0.938 39.451 38.487 0.043 0.000 1.086 117 N HN 0.803 nan 8.380 nan 0.000 0.453 118 L N 5.375 126.654 121.223 0.093 0.000 2.137 118 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 118 L C 2.368 179.336 176.870 0.163 0.000 1.085 118 L CA 1.677 56.611 54.840 0.157 0.000 0.760 118 L CB -0.326 41.804 42.059 0.118 0.000 0.893 118 L HN 0.592 nan 8.230 nan 0.000 0.434 119 R N -1.135 119.427 120.500 0.104 0.000 2.120 119 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 119 R C 2.045 178.394 176.300 0.082 0.000 1.123 119 R CA 1.840 57.986 56.100 0.077 0.000 0.975 119 R CB -0.463 29.869 30.300 0.053 0.000 0.866 119 R HN 0.481 nan 8.270 nan 0.000 0.446 120 M N -1.246 118.420 119.600 0.110 0.000 2.287 120 M HA -0.079 4.401 4.480 -0.000 0.000 0.266 120 M C 2.131 178.531 176.300 0.167 0.000 1.079 120 M CA 1.147 56.513 55.300 0.110 0.000 1.146 120 M CB -0.288 32.374 32.600 0.103 0.000 1.374 120 M HN 0.263 nan 8.290 nan 0.000 0.435 121 W N 2.115 123.412 121.300 -0.005 0.000 2.363 121 W HA -0.166 4.494 4.660 -0.000 0.000 0.296 121 W C 1.057 177.571 176.519 -0.008 0.000 1.212 121 W CA 1.403 58.743 57.345 -0.008 0.000 1.260 121 W CB 0.132 29.589 29.460 -0.006 0.000 1.131 121 W HN 0.247 nan 8.180 nan 0.000 0.530 122 E N 0.143 120.354 120.200 0.017 0.000 2.479 122 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 122 E C 0.513 177.055 176.600 -0.096 0.000 1.049 122 E CA -0.278 56.057 56.400 -0.108 0.000 0.870 122 E CB -0.341 29.353 29.700 -0.010 0.000 0.944 122 E HN 0.068 nan 8.360 nan 0.000 0.492 123 N N 2.590 121.254 118.700 -0.060 0.000 2.440 123 N HA -0.034 4.706 4.740 -0.000 0.000 0.265 123 N C -1.762 173.689 175.510 -0.098 0.000 1.239 123 N CA -1.168 51.851 53.050 -0.053 0.000 0.909 123 N CB 1.145 39.620 38.487 -0.020 0.000 1.066 123 N HN -0.136 nan 8.380 nan 0.000 0.474 124 P HA -0.117 nan 4.420 nan 0.000 0.221 124 P C 1.424 178.668 177.300 -0.093 0.000 1.145 124 P CA 0.614 63.655 63.100 -0.098 0.000 0.795 124 P CB 0.342 32.000 31.700 -0.069 0.000 0.775 125 V N -0.119 119.754 119.914 -0.068 0.000 2.270 125 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 125 V C 2.413 178.465 176.094 -0.070 0.000 1.043 125 V CA 2.563 64.832 62.300 -0.052 0.000 1.014 125 V CB -1.908 29.899 31.823 -0.027 0.000 0.645 125 V HN 0.158 nan 8.190 nan 0.000 0.447 126 T N -0.471 114.034 114.554 -0.082 0.000 2.759 126 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 126 T C 1.925 176.497 174.700 -0.213 0.000 1.042 126 T CA 1.676 63.715 62.100 -0.103 0.000 1.140 126 T CB -0.274 68.554 68.868 -0.068 0.000 0.864 126 T HN 0.520 nan 8.240 nan 0.000 0.455 127 Q N 0.573 120.208 119.800 -0.276 0.000 2.167 127 Q HA -0.051 4.288 4.340 -0.000 0.000 0.202 127 Q C 2.275 178.145 176.000 -0.216 0.000 0.970 127 Q CA 0.918 56.517 55.803 -0.341 0.000 0.855 127 Q CB -0.089 28.457 28.738 -0.321 0.000 0.911 127 Q HN 0.417 nan 8.270 nan 0.000 0.438 128 N N 0.494 119.106 118.700 -0.147 0.000 2.188 128 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 128 N C 1.288 176.740 175.510 -0.098 0.000 1.018 128 N CA 0.908 53.893 53.050 -0.107 0.000 0.858 128 N CB -0.266 38.178 38.487 -0.073 0.000 0.989 128 N HN 0.219 nan 8.380 nan 0.000 0.426 129 N N 1.057 119.708 118.700 -0.081 0.000 2.142 129 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 129 N C 1.698 177.168 175.510 -0.067 0.000 1.023 129 N CA 0.365 53.386 53.050 -0.047 0.000 0.852 129 N CB -0.215 38.266 38.487 -0.011 0.000 0.998 129 N HN 0.176 nan 8.380 nan 0.000 0.424 130 I N 1.548 122.062 120.570 -0.094 0.000 2.208 130 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 130 I C 2.129 178.183 176.117 -0.104 0.000 1.097 130 I CA 1.122 62.373 61.300 -0.083 0.000 1.363 130 I CB -0.633 37.295 38.000 -0.120 0.000 1.051 130 I HN 0.186 nan 8.210 nan 0.000 0.413 131 R N 0.003 120.424 120.500 -0.132 0.000 2.081 131 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 131 R C 2.248 178.432 176.300 -0.193 0.000 1.131 131 R CA 1.080 57.097 56.100 -0.138 0.000 0.960 131 R CB -0.447 29.776 30.300 -0.129 0.000 0.856 131 R HN 0.199 nan 8.270 nan 0.000 0.436 132 L N 0.878 121.962 121.223 -0.232 0.000 2.017 132 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 132 L C 2.266 178.800 176.870 -0.560 0.000 1.073 132 L CA 1.552 56.123 54.840 -0.449 0.000 0.745 132 L CB -0.514 41.380 42.059 -0.275 0.000 0.894 132 L HN 0.157 nan 8.230 nan 0.000 0.432 133 L N -1.052 120.032 121.223 -0.232 0.000 2.042 133 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 133 L C 2.535 179.317 176.870 -0.146 0.000 1.076 133 L CA 1.425 56.181 54.840 -0.140 0.000 0.749 133 L CB -0.518 41.472 42.059 -0.114 0.000 0.893 133 L HN 0.267 nan 8.230 nan 0.000 0.432 134 K N -0.171 120.145 120.400 -0.140 0.000 2.002 134 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 134 K C 1.731 178.270 176.600 -0.102 0.000 1.048 134 K CA 1.675 57.907 56.287 -0.092 0.000 0.930 134 K CB -0.320 32.137 32.500 -0.072 0.000 0.714 134 K HN 0.214 nan 8.250 nan 0.000 0.438 135 D N 0.186 120.468 120.400 -0.198 0.000 2.172 135 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 135 D C 1.375 177.651 176.300 -0.039 0.000 0.999 135 D CA 1.464 55.349 54.000 -0.193 0.000 0.856 135 D CB -0.218 40.367 40.800 -0.357 0.000 0.934 135 D HN 0.298 nan 8.370 nan 0.000 0.453 136 Y N -0.899 119.433 120.300 0.053 0.000 2.461 136 Y HA 0.393 4.943 4.550 -0.000 0.000 0.277 136 Y C 1.842 177.811 175.900 0.114 0.000 1.182 136 Y CA -0.018 58.155 58.100 0.122 0.000 1.276 136 Y CB 0.153 38.769 38.460 0.260 0.000 1.087 136 Y HN 0.033 nan 8.280 nan 0.000 0.519 137 G N -0.240 108.652 108.800 0.153 0.000 2.131 137 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 137 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 137 G C -0.211 174.709 174.900 0.034 0.000 0.990 137 G CA 0.022 45.175 45.100 0.088 0.000 0.671 137 G HN 0.109 nan 8.290 nan 0.000 0.521 138 V N 1.527 121.417 119.914 -0.041 0.000 2.555 138 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 138 V C 1.032 177.095 176.094 -0.052 0.000 1.044 138 V CA 0.189 62.419 62.300 -0.115 0.000 1.026 138 V CB 1.568 33.212 31.823 -0.299 0.000 0.981 138 V HN 0.411 nan 8.190 nan 0.000 0.480 139 S N 6.063 121.747 115.700 -0.027 0.000 2.505 139 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 139 S C -0.230 174.444 174.600 0.123 0.000 1.274 139 S CA -0.386 57.836 58.200 0.037 0.000 1.053 139 S CB 0.278 63.440 63.200 -0.062 0.000 0.919 139 S HN 0.435 nan 8.310 nan 0.000 0.490 140 I N 3.568 124.231 120.570 0.155 0.000 2.355 140 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 140 I C -0.079 176.009 176.117 -0.048 0.000 0.999 140 I CA -0.948 60.379 61.300 0.045 0.000 1.163 140 I CB 0.439 38.473 38.000 0.057 0.000 1.316 140 I HN 0.665 nan 8.210 nan 0.000 0.454 141 Y N 9.347 129.275 120.300 -0.621 0.000 2.717 141 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 141 Y C -1.478 174.156 175.900 -0.443 0.000 1.217 141 Y CA -0.761 56.688 58.100 -1.086 0.000 1.506 141 Y CB 0.684 38.437 38.460 -1.178 0.000 1.268 141 Y HN 0.381 nan 8.280 nan 0.000 0.561 142 P HA 0.133 nan 4.420 nan 0.000 0.244 142 P C -0.985 176.081 177.300 -0.390 0.000 1.769 142 P CA 0.008 62.830 63.100 -0.464 0.000 1.102 142 P CB -0.309 31.150 31.700 -0.402 0.000 1.937 143 A N 4.262 126.989 122.820 -0.155 0.000 2.511 143 A HA 0.126 4.446 4.320 -0.000 0.000 0.242 143 A C 0.632 178.161 177.584 -0.091 0.000 1.069 143 A CA -0.414 51.600 52.037 -0.037 0.000 0.763 143 A CB -0.287 18.555 19.000 -0.264 0.000 1.001 143 A HN 0.514 nan 8.150 nan 0.000 0.498 144 N N 2.349 121.044 118.700 -0.008 0.000 2.434 144 N HA 0.121 4.861 4.740 -0.000 0.000 0.268 144 N C -0.596 174.869 175.510 -0.075 0.000 1.256 144 N CA 0.249 53.286 53.050 -0.022 0.000 0.914 144 N CB -0.036 38.463 38.487 0.020 0.000 1.088 144 N HN 0.506 nan 8.380 nan 0.000 0.478 145 I N 1.289 121.827 120.570 -0.053 0.000 2.452 145 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 145 I C 0.459 176.570 176.117 -0.011 0.000 1.079 145 I CA -0.187 61.089 61.300 -0.040 0.000 1.387 145 I CB 0.217 38.225 38.000 0.014 0.000 1.404 145 I HN 0.660 nan 8.210 nan 0.000 0.522 146 S N 4.792 120.486 115.700 -0.009 0.000 2.569 146 S HA 0.524 4.994 4.470 -0.000 0.000 0.280 146 S C -0.943 173.678 174.600 0.035 0.000 1.111 146 S CA -0.930 57.278 58.200 0.014 0.000 0.887 146 S CB 2.421 65.629 63.200 0.013 0.000 1.095 146 S HN 0.647 nan 8.310 nan 0.000 0.476 147 E N 1.157 121.390 120.200 0.055 0.000 2.165 147 E HA 0.609 4.959 4.350 -0.000 0.000 0.266 147 E C -0.895 175.811 176.600 0.176 0.000 0.889 147 E CA -0.520 55.939 56.400 0.099 0.000 0.756 147 E CB 1.323 31.056 29.700 0.055 0.000 1.131 147 E HN 0.834 nan 8.360 nan 0.000 0.411 148 S N 3.048 118.899 115.700 0.252 0.000 2.627 148 S HA 0.335 4.805 4.470 -0.000 0.000 0.283 148 S C -1.074 173.729 174.600 0.338 0.000 1.127 148 S CA -0.887 57.501 58.200 0.313 0.000 0.863 148 S CB 0.769 64.061 63.200 0.155 0.000 1.121 148 S HN 0.538 nan 8.310 nan 0.000 0.479 149 Y N 1.452 121.767 120.300 0.025 0.000 2.335 149 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 149 Y C 0.338 176.102 175.900 -0.227 0.000 1.094 149 Y CA -0.098 57.703 58.100 -0.498 0.000 1.253 149 Y CB 0.696 38.774 38.460 -0.637 0.000 1.203 149 Y HN 0.874 nan 8.280 nan 0.000 0.508 150 E N 6.895 126.666 120.200 -0.716 0.000 2.092 150 E HA 0.179 4.529 4.350 -0.000 0.000 0.271 150 E C 0.289 176.520 176.600 -0.615 0.000 0.919 150 E CA -0.273 55.851 56.400 -0.460 0.000 0.760 150 E CB 0.700 30.230 29.700 -0.284 0.000 1.106 150 E HN 1.020 nan 8.360 nan 0.000 0.408 151 L N 3.447 124.468 121.223 -0.337 0.000 2.013 151 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 151 L C 2.397 179.159 176.870 -0.180 0.000 1.073 151 L CA 1.754 56.475 54.840 -0.199 0.000 0.753 151 L CB -0.539 41.495 42.059 -0.041 0.000 0.890 151 L HN 0.662 nan 8.230 nan 0.000 0.432 152 A N -0.128 122.607 122.820 -0.141 0.000 1.917 152 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 152 A C 2.372 179.889 177.584 -0.111 0.000 1.182 152 A CA 2.366 54.344 52.037 -0.097 0.000 0.633 152 A CB -0.573 18.387 19.000 -0.067 0.000 0.819 152 A HN 0.568 nan 8.150 nan 0.000 0.448 153 S N -1.927 113.675 115.700 -0.163 0.000 2.540 153 S HA 0.184 4.654 4.470 -0.000 0.000 0.218 153 S C 0.579 175.064 174.600 -0.192 0.000 0.977 153 S CA 0.475 58.587 58.200 -0.147 0.000 0.918 153 S CB -0.248 62.874 63.200 -0.131 0.000 0.806 153 S HN 0.507 nan 8.310 nan 0.000 0.496 154 K N 1.770 121.984 120.400 -0.310 0.000 3.071 154 K HA -0.170 4.150 4.320 -0.000 0.000 0.262 154 K C 0.081 176.473 176.600 -0.347 0.000 0.977 154 K CA 1.027 57.100 56.287 -0.357 0.000 0.721 154 K CB -2.694 29.776 32.500 -0.051 0.000 1.293 154 K HN 0.816 nan 8.250 nan 0.000 0.475 155 T N -3.493 110.755 114.554 -0.509 0.000 2.838 155 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 155 T C -0.517 173.955 174.700 -0.380 0.000 1.113 155 T CA -1.034 60.911 62.100 -0.259 0.000 1.008 155 T CB 1.172 69.992 68.868 -0.081 0.000 1.259 155 T HN 0.046 nan 8.240 nan 0.000 0.520 156 F N 1.300 121.260 119.950 0.017 0.000 2.411 156 F HA 0.603 5.130 4.527 -0.000 0.000 0.350 156 F C 0.902 176.706 175.800 0.005 0.000 1.114 156 F CA -0.446 57.581 58.000 0.044 0.000 1.135 156 F CB 1.401 40.460 39.000 0.097 0.000 1.120 156 F HN 0.408 nan 8.300 nan 0.000 0.495 157 K N 3.286 123.791 120.400 0.175 0.000 2.328 157 K HA 0.515 4.835 4.320 -0.000 0.000 0.246 157 K C -0.967 175.695 176.600 0.103 0.000 0.955 157 K CA -1.191 55.155 56.287 0.099 0.000 0.817 157 K CB 2.643 35.160 32.500 0.028 0.000 1.208 157 K HN 0.467 nan 8.250 nan 0.000 0.432 158 K N 1.795 122.240 120.400 0.074 0.000 2.206 158 K HA 0.358 4.677 4.320 -0.000 0.000 0.264 158 K C -0.930 175.692 176.600 0.038 0.000 0.967 158 K CA -0.584 55.739 56.287 0.059 0.000 0.844 158 K CB 1.286 33.821 32.500 0.060 0.000 1.099 158 K HN 0.517 nan 8.250 nan 0.000 0.441 159 N N 0.200 118.907 118.700 0.012 0.000 2.277 159 N HA 0.255 4.995 4.740 -0.000 0.000 0.286 159 N C -1.442 174.015 175.510 -0.087 0.000 1.140 159 N CA -0.864 52.170 53.050 -0.027 0.000 0.799 159 N CB 2.243 40.711 38.487 -0.031 0.000 1.596 159 N HN 0.285 nan 8.380 nan 0.000 0.473 160 V N -0.365 119.435 119.914 -0.190 0.000 2.509 160 V HA 0.774 4.894 4.120 -0.000 0.000 0.284 160 V C -0.284 175.664 176.094 -0.243 0.000 1.047 160 V CA -0.271 61.825 62.300 -0.339 0.000 0.952 160 V CB 1.052 32.387 31.823 -0.813 0.000 0.988 160 V HN 0.314 nan 8.190 nan 0.000 0.469 161 V N 3.441 123.241 119.914 -0.189 0.000 2.914 161 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 161 V C 0.689 176.702 176.094 -0.136 0.000 1.084 161 V CA -0.336 61.883 62.300 -0.135 0.000 0.963 161 V CB 1.946 33.719 31.823 -0.084 0.000 1.025 161 V HN 1.405 nan 8.190 nan 0.000 0.432 162 A N 5.324 128.060 122.820 -0.141 0.000 2.498 162 A HA 0.575 4.894 4.320 -0.000 0.000 0.239 162 A C -2.126 175.358 177.584 -0.166 0.000 1.068 162 A CA -0.535 51.392 52.037 -0.183 0.000 0.766 162 A CB -0.255 18.586 19.000 -0.266 0.000 1.003 162 A HN 0.612 nan 8.150 nan 0.000 0.497 163 P HA 0.355 nan 4.420 nan 0.000 0.281 163 P C -0.759 176.434 177.300 -0.178 0.000 1.281 163 P CA -0.607 62.327 63.100 -0.276 0.000 0.811 163 P CB 0.445 31.800 31.700 -0.576 0.000 1.154 164 E N 0.829 120.885 120.200 -0.240 0.000 2.481 164 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 164 E C -1.610 174.763 176.600 -0.378 0.000 0.992 164 E CA -0.673 55.557 56.400 -0.283 0.000 0.938 164 E CB -0.903 28.654 29.700 -0.238 0.000 0.933 164 E HN 0.326 nan 8.360 nan 0.000 0.453 165 P HA -0.258 nan 4.420 nan 0.000 0.217 165 P C 0.969 178.192 177.300 -0.127 0.000 1.151 165 P CA 1.465 64.304 63.100 -0.434 0.000 0.849 165 P CB -0.155 31.239 31.700 -0.510 0.000 0.787 166 Y N -0.508 119.726 120.300 -0.109 0.000 2.274 166 Y HA -0.074 4.476 4.550 -0.000 0.000 0.290 166 Y C 1.786 177.712 175.900 0.044 0.000 1.145 166 Y CA 1.167 59.255 58.100 -0.020 0.000 1.203 166 Y CB -1.181 37.267 38.460 -0.020 0.000 0.984 166 Y HN -0.215 nan 8.280 nan 0.000 0.533 167 K N 0.751 120.799 120.400 -0.586 0.000 2.155 167 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 167 K C 2.152 178.767 176.600 0.026 0.000 1.052 167 K CA 1.209 57.314 56.287 -0.304 0.000 0.948 167 K CB -0.476 31.800 32.500 -0.375 0.000 0.728 167 K HN 0.393 nan 8.250 nan 0.000 0.448 168 V N 2.117 121.986 119.914 -0.075 0.000 2.295 168 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 168 V C 2.490 178.738 176.094 0.257 0.000 1.049 168 V CA 1.481 63.801 62.300 0.033 0.000 1.024 168 V CB -0.505 31.181 31.823 -0.228 0.000 0.648 168 V HN 0.210 nan 8.190 nan 0.000 0.447 169 L N -0.273 121.064 121.223 0.189 0.000 2.042 169 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 169 L C 2.623 179.639 176.870 0.242 0.000 1.076 169 L CA 1.828 56.807 54.840 0.232 0.000 0.749 169 L CB -0.537 41.627 42.059 0.176 0.000 0.893 169 L HN 0.440 nan 8.230 nan 0.000 0.432 170 E N -1.106 119.243 120.200 0.250 0.000 2.274 170 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 170 E C 1.823 178.611 176.600 0.313 0.000 0.996 170 E CA 0.755 57.304 56.400 0.248 0.000 0.840 170 E CB 0.066 29.915 29.700 0.248 0.000 0.772 170 E HN 0.380 nan 8.360 nan 0.000 0.491 171 F N 1.439 121.539 119.950 0.249 0.000 2.473 171 F HA 0.141 4.668 4.527 -0.000 0.000 0.294 171 F C 1.106 177.043 175.800 0.228 0.000 1.103 171 F CA 0.050 58.210 58.000 0.267 0.000 1.442 171 F CB 0.437 39.701 39.000 0.439 0.000 1.097 171 F HN -0.166 nan 8.300 nan 0.000 0.547 172 I N 0.000 120.766 120.570 0.326 0.000 2.984 172 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 172 I CA 0.000 61.446 61.300 0.243 0.000 1.566 172 I CB 0.000 38.233 38.000 0.388 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494