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 1ixv_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYPLHQACME NEFFKVQELL HSKPSLLLQK DQDGRIPLHW SVSFQAHEIT DATA SEQUENCE SFLLSKMENV NLDDYPDDSG WTPFHIACSV GNLEVVKSLY DRPLKPDLNK DATA SEQUENCE ITNQGVTCLH LAVGKKWFEV SQFLIENGAS VRIKDKFNQI PLHRAASVGS DATA SEQUENCE LKLIELLCGL GKSAVNWQDK QGWTPLFHAL AEGHGDAAVL LVEKYGAEYD DATA SEQUENCE LVDNKGAKAE DVALNEQVKK FFLNNVVDA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.175 175.510 -0.559 0.000 1.280 3 N CA 0.000 52.858 53.050 -0.321 0.000 0.885 3 N CB 0.000 38.368 38.487 -0.199 0.000 1.341 4 Y N 1.297 121.580 120.300 -0.029 0.000 2.658 4 Y HA 0.524 5.074 4.550 0.000 0.000 0.362 4 Y C -1.919 174.026 175.900 0.076 0.000 1.017 4 Y CA -1.583 56.521 58.100 0.006 0.000 1.134 4 Y CB 2.003 40.356 38.460 -0.178 0.000 1.144 4 Y HN 0.100 nan 8.280 nan 0.000 0.655 5 P HA -0.241 nan 4.420 nan 0.000 0.215 5 P C 1.812 179.189 177.300 0.129 0.000 1.157 5 P CA 1.131 64.290 63.100 0.098 0.000 0.874 5 P CB 0.478 32.212 31.700 0.057 0.000 0.790 6 L N -1.119 120.215 121.223 0.185 0.000 2.017 6 L HA -0.175 4.165 4.340 0.000 0.000 0.208 6 L C 2.187 179.118 176.870 0.103 0.000 1.073 6 L CA 2.076 56.990 54.840 0.123 0.000 0.745 6 L CB -1.607 40.501 42.059 0.081 0.000 0.894 6 L HN 0.025 nan 8.230 nan 0.000 0.432 7 H N -1.002 118.139 119.070 0.118 0.000 2.352 7 H HA -0.195 4.361 4.556 0.000 0.000 0.299 7 H C 2.192 177.450 175.328 -0.116 0.000 1.097 7 H CA 1.895 57.987 56.048 0.074 0.000 1.311 7 H CB -0.305 29.481 29.762 0.041 0.000 1.377 7 H HN 0.510 nan 8.280 nan 0.000 0.504 8 Q N 0.443 120.255 119.800 0.019 0.000 2.050 8 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 8 Q C 2.443 178.386 176.000 -0.094 0.000 0.980 8 Q CA 1.428 57.162 55.803 -0.114 0.000 0.840 8 Q CB -0.195 28.506 28.738 -0.062 0.000 0.898 8 Q HN 0.495 nan 8.270 nan 0.000 0.424 9 A N 0.084 122.897 122.820 -0.013 0.000 1.940 9 A HA -0.226 4.094 4.320 0.000 0.000 0.219 9 A C 2.329 179.917 177.584 0.006 0.000 1.176 9 A CA 1.573 53.613 52.037 0.005 0.000 0.631 9 A CB -1.067 17.960 19.000 0.044 0.000 0.814 9 A HN 0.661 nan 8.150 nan 0.000 0.446 10 C N -1.029 118.288 119.300 0.028 0.000 2.446 10 C HA -0.083 4.377 4.460 0.000 0.000 0.277 10 C C 2.882 177.864 174.990 -0.014 0.000 1.275 10 C CA 1.303 60.364 59.018 0.072 0.000 1.727 10 C CB -1.248 26.591 27.740 0.166 0.000 2.010 10 C HN 0.653 nan 8.230 nan 0.000 0.486 11 M N 0.472 119.959 119.600 -0.188 0.000 2.175 11 M HA -0.117 4.363 4.480 0.000 0.000 0.264 11 M C 2.013 177.951 176.300 -0.604 0.000 1.063 11 M CA 1.502 56.415 55.300 -0.645 0.000 1.119 11 M CB -0.524 31.593 32.600 -0.805 0.000 1.377 11 M HN 0.370 nan 8.290 nan 0.000 0.415 12 E N 0.007 120.026 120.200 -0.302 0.000 2.427 12 E HA -0.086 4.264 4.350 0.000 0.000 0.196 12 E C 0.225 176.775 176.600 -0.082 0.000 1.028 12 E CA 0.340 56.633 56.400 -0.179 0.000 0.864 12 E CB -0.522 29.116 29.700 -0.105 0.000 0.813 12 E HN 0.473 nan 8.360 nan 0.000 0.514 13 N N 1.748 120.419 118.700 -0.049 0.000 2.783 13 N HA -0.182 4.559 4.740 0.000 0.000 0.247 13 N C -1.239 174.305 175.510 0.057 0.000 1.089 13 N CA 0.539 53.599 53.050 0.018 0.000 0.690 13 N CB -1.254 37.243 38.487 0.016 0.000 0.991 13 N HN 0.194 nan 8.380 nan 0.000 0.552 14 E N 0.517 120.761 120.200 0.074 0.000 2.136 14 E HA 0.072 4.422 4.350 0.000 0.000 0.246 14 E C 0.520 177.234 176.600 0.189 0.000 1.017 14 E CA -0.607 55.862 56.400 0.116 0.000 0.883 14 E CB 0.005 29.752 29.700 0.079 0.000 1.199 14 E HN 0.298 nan 8.360 nan 0.000 0.447 15 F N 1.838 121.797 119.950 0.016 0.000 2.154 15 F HA -0.245 4.283 4.527 0.000 0.000 0.301 15 F C 1.484 177.250 175.800 -0.057 0.000 1.087 15 F CA 1.169 59.147 58.000 -0.037 0.000 1.274 15 F CB -0.227 38.747 39.000 -0.044 0.000 1.009 15 F HN 0.411 nan 8.300 nan 0.000 0.485 16 F N 1.197 121.065 119.950 -0.137 0.000 2.102 16 F HA -0.181 4.346 4.527 0.000 0.000 0.298 16 F C 2.314 178.011 175.800 -0.172 0.000 1.105 16 F CA 2.011 59.864 58.000 -0.246 0.000 1.239 16 F CB -0.509 38.411 39.000 -0.134 0.000 0.991 16 F HN -0.142 nan 8.300 nan 0.000 0.474 17 K N -0.248 120.161 120.400 0.016 0.000 2.097 17 K HA -0.110 4.210 4.320 0.000 0.000 0.205 17 K C 2.059 178.604 176.600 -0.092 0.000 1.050 17 K CA 1.423 57.687 56.287 -0.038 0.000 0.938 17 K CB -0.583 31.958 32.500 0.068 0.000 0.718 17 K HN 0.189 nan 8.250 nan 0.000 0.442 18 V N 2.003 121.892 119.914 -0.041 0.000 2.287 18 V HA -0.295 3.825 4.120 0.000 0.000 0.248 18 V C 2.303 178.363 176.094 -0.057 0.000 1.053 18 V CA 1.771 64.083 62.300 0.020 0.000 1.027 18 V CB -0.455 31.460 31.823 0.154 0.000 0.646 18 V HN 0.371 nan 8.190 nan 0.000 0.447 19 Q N -0.647 118.962 119.800 -0.318 0.000 2.050 19 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 19 Q C 2.314 178.176 176.000 -0.230 0.000 0.980 19 Q CA 2.003 57.571 55.803 -0.392 0.000 0.840 19 Q CB -0.170 28.111 28.738 -0.761 0.000 0.898 19 Q HN 0.669 nan 8.270 nan 0.000 0.424 20 E N 0.796 120.795 120.200 -0.335 0.000 2.038 20 E HA -0.188 4.162 4.350 0.000 0.000 0.195 20 E C 1.850 178.421 176.600 -0.049 0.000 1.000 20 E CA 1.118 57.387 56.400 -0.218 0.000 0.803 20 E CB -0.171 29.360 29.700 -0.282 0.000 0.750 20 E HN 0.253 nan 8.360 nan 0.000 0.448 21 L N -0.246 120.957 121.223 -0.034 0.000 2.012 21 L HA -0.188 4.152 4.340 0.000 0.000 0.210 21 L C 2.303 179.206 176.870 0.055 0.000 1.073 21 L CA 0.528 55.379 54.840 0.017 0.000 0.748 21 L CB -0.415 41.663 42.059 0.032 0.000 0.891 21 L HN 0.256 nan 8.230 nan 0.000 0.431 22 L N -0.812 120.464 121.223 0.089 0.000 2.265 22 L HA -0.226 4.114 4.340 0.000 0.000 0.215 22 L C 2.407 179.365 176.870 0.146 0.000 1.117 22 L CA 1.683 56.596 54.840 0.122 0.000 0.782 22 L CB -1.058 41.117 42.059 0.194 0.000 0.914 22 L HN 0.334 nan 8.230 nan 0.000 0.441 23 H N -1.710 117.363 119.070 0.005 0.000 2.403 23 H HA -0.072 4.484 4.556 0.000 0.000 0.298 23 H C 2.155 177.476 175.328 -0.011 0.000 1.059 23 H CA 1.104 57.147 56.048 -0.009 0.000 1.363 23 H CB 0.645 30.381 29.762 -0.043 0.000 1.410 23 H HN 0.432 nan 8.280 nan 0.000 0.528 24 S N -0.223 115.462 115.700 -0.025 0.000 2.458 24 S HA 0.063 4.533 4.470 0.000 0.000 0.223 24 S C 0.761 175.341 174.600 -0.034 0.000 1.019 24 S CA 0.037 58.181 58.200 -0.094 0.000 0.937 24 S CB 0.303 63.455 63.200 -0.079 0.000 0.788 24 S HN 0.215 nan 8.310 nan 0.000 0.511 25 K N 1.524 121.929 120.400 0.009 0.000 2.920 25 K HA 0.352 4.672 4.320 0.000 0.000 0.175 25 K C -2.682 173.943 176.600 0.042 0.000 1.099 25 K CA -1.778 54.523 56.287 0.022 0.000 0.939 25 K CB 1.734 34.250 32.500 0.025 0.000 1.148 25 K HN 0.046 nan 8.250 nan 0.000 0.613 26 P HA -0.234 nan 4.420 nan 0.000 0.217 26 P C 1.152 178.474 177.300 0.038 0.000 1.148 26 P CA 1.255 64.381 63.100 0.043 0.000 0.828 26 P CB 0.192 31.915 31.700 0.038 0.000 0.783 27 S N -1.851 113.874 115.700 0.041 0.000 2.603 27 S HA -0.026 4.444 4.470 0.000 0.000 0.229 27 S C 1.542 176.183 174.600 0.068 0.000 0.972 27 S CA 0.436 58.665 58.200 0.049 0.000 0.935 27 S CB -1.049 62.179 63.200 0.048 0.000 0.769 27 S HN -0.052 nan 8.310 nan 0.000 0.536 28 L N 0.518 121.784 121.223 0.071 0.000 2.446 28 L HA 0.392 4.732 4.340 0.000 0.000 0.219 28 L C 1.923 178.835 176.870 0.071 0.000 1.116 28 L CA 0.507 55.408 54.840 0.102 0.000 0.844 28 L CB -0.795 41.327 42.059 0.105 0.000 0.970 28 L HN 0.384 nan 8.230 nan 0.000 0.457 29 L N -0.587 120.656 121.223 0.033 0.000 2.081 29 L HA -0.164 4.176 4.340 0.000 0.000 0.212 29 L C 1.325 178.170 176.870 -0.041 0.000 1.080 29 L CA 1.984 56.817 54.840 -0.012 0.000 0.754 29 L CB -0.149 41.892 42.059 -0.029 0.000 0.893 29 L HN 0.208 nan 8.230 nan 0.000 0.433 30 L N -0.534 120.686 121.223 -0.005 0.000 3.202 30 L HA 0.285 4.625 4.340 0.000 0.000 0.278 30 L C 0.215 177.153 176.870 0.115 0.000 1.268 30 L CA -0.257 54.569 54.840 -0.023 0.000 1.034 30 L CB 0.092 42.125 42.059 -0.042 0.000 1.407 30 L HN 0.266 nan 8.230 nan 0.000 0.581 31 Q N 2.126 122.031 119.800 0.174 0.000 2.286 31 Q HA 0.237 4.578 4.340 0.000 0.000 0.257 31 Q C -0.496 175.728 176.000 0.374 0.000 0.941 31 Q CA -0.235 55.735 55.803 0.278 0.000 0.912 31 Q CB 1.097 30.041 28.738 0.342 0.000 1.192 31 Q HN 0.207 nan 8.270 nan 0.000 0.410 32 K N 3.032 123.598 120.400 0.278 0.000 2.174 32 K HA 0.155 4.475 4.320 0.000 0.000 0.275 32 K C -0.515 176.077 176.600 -0.012 0.000 1.015 32 K CA -0.721 55.686 56.287 0.199 0.000 0.933 32 K CB 0.810 33.402 32.500 0.153 0.000 1.025 32 K HN 0.616 nan 8.250 nan 0.000 0.463 33 D N 1.309 121.599 120.400 -0.184 0.000 2.380 33 D HA -0.009 4.632 4.640 0.000 0.000 0.254 33 D C 1.095 177.165 176.300 -0.384 0.000 1.288 33 D CA 0.235 53.879 54.000 -0.595 0.000 1.008 33 D CB 0.712 41.369 40.800 -0.239 0.000 1.099 33 D HN 0.384 nan 8.370 nan 0.000 0.537 34 Q N -0.219 119.345 119.800 -0.392 0.000 2.472 34 Q HA -0.031 4.309 4.340 0.000 0.000 0.208 34 Q C -0.035 175.919 176.000 -0.077 0.000 0.958 34 Q CA 0.668 56.394 55.803 -0.129 0.000 0.932 34 Q CB 0.409 29.116 28.738 -0.052 0.000 1.007 34 Q HN 0.332 nan 8.270 nan 0.000 0.508 35 D N -0.526 119.821 120.400 -0.089 0.000 2.398 35 D HA 0.113 4.753 4.640 0.000 0.000 0.210 35 D C 0.823 177.067 176.300 -0.094 0.000 1.094 35 D CA 0.449 54.411 54.000 -0.063 0.000 0.839 35 D CB 0.981 41.769 40.800 -0.020 0.000 0.963 35 D HN 0.321 nan 8.370 nan 0.000 0.506 36 G N 1.907 110.660 108.800 -0.077 0.000 2.147 36 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 36 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 36 G C 0.246 175.101 174.900 -0.075 0.000 1.005 36 G CA -0.183 44.892 45.100 -0.042 0.000 0.713 36 G HN 0.256 nan 8.290 nan 0.000 0.515 37 R N -0.121 120.313 120.500 -0.110 0.000 2.474 37 R HA 0.683 5.023 4.340 0.000 0.000 0.295 37 R C 1.156 177.613 176.300 0.261 0.000 0.980 37 R CA -0.520 55.459 56.100 -0.201 0.000 0.934 37 R CB 1.225 31.277 30.300 -0.414 0.000 1.101 37 R HN 0.535 nan 8.270 nan 0.000 0.469 38 I N -0.568 120.263 120.570 0.436 0.000 2.918 38 I HA 0.412 4.582 4.170 0.000 0.000 0.316 38 I C -1.908 174.338 176.117 0.215 0.000 1.001 38 I CA -2.914 58.582 61.300 0.328 0.000 1.142 38 I CB 1.153 39.226 38.000 0.120 0.000 1.356 38 I HN 0.271 nan 8.210 nan 0.000 0.524 39 P HA -0.198 nan 4.420 nan 0.000 0.217 39 P C 1.708 179.074 177.300 0.110 0.000 1.148 39 P CA 1.101 64.156 63.100 -0.075 0.000 0.834 39 P CB 0.057 31.651 31.700 -0.176 0.000 0.783 40 L N -1.218 120.026 121.223 0.034 0.000 2.083 40 L HA -0.193 4.147 4.340 0.000 0.000 0.209 40 L C 2.321 179.202 176.870 0.020 0.000 1.083 40 L CA 1.946 56.789 54.840 0.005 0.000 0.752 40 L CB -1.363 40.638 42.059 -0.096 0.000 0.899 40 L HN 0.116 nan 8.230 nan 0.000 0.433 41 H N -1.641 117.416 119.070 -0.022 0.000 2.289 41 H HA -0.243 4.314 4.556 0.000 0.000 0.296 41 H C 2.057 177.308 175.328 -0.128 0.000 1.091 41 H CA 2.631 58.596 56.048 -0.138 0.000 1.274 41 H CB -0.582 28.969 29.762 -0.351 0.000 1.364 41 H HN 0.506 nan 8.280 nan 0.000 0.490 42 W N 1.134 122.612 121.300 0.296 0.000 2.381 42 W HA -0.178 4.483 4.660 0.000 0.000 0.301 42 W C 3.100 179.795 176.519 0.292 0.000 1.205 42 W CA 1.188 58.717 57.345 0.305 0.000 1.285 42 W CB -0.237 29.369 29.460 0.242 0.000 1.133 42 W HN 0.196 nan 8.180 nan 0.000 0.521 43 S N -0.062 115.867 115.700 0.383 0.000 2.368 43 S HA -0.180 4.290 4.470 0.000 0.000 0.225 43 S C 1.741 176.487 174.600 0.244 0.000 1.030 43 S CA 1.489 59.853 58.200 0.274 0.000 0.999 43 S CB -1.083 62.221 63.200 0.175 0.000 0.844 43 S HN 0.077 nan 8.310 nan 0.000 0.459 44 V N 1.684 121.706 119.914 0.179 0.000 2.307 44 V HA -0.115 4.006 4.120 0.000 0.000 0.245 44 V C 2.995 179.169 176.094 0.133 0.000 1.045 44 V CA 1.889 64.260 62.300 0.117 0.000 1.024 44 V CB -1.173 30.680 31.823 0.050 0.000 0.651 44 V HN 0.662 nan 8.190 nan 0.000 0.449 45 S N -0.420 115.377 115.700 0.163 0.000 2.374 45 S HA -0.194 4.276 4.470 0.000 0.000 0.227 45 S C 1.476 176.084 174.600 0.013 0.000 1.037 45 S CA 1.905 60.159 58.200 0.090 0.000 1.024 45 S CB -0.352 62.919 63.200 0.119 0.000 0.861 45 S HN 0.567 nan 8.310 nan 0.000 0.456 46 F N 1.438 121.496 119.950 0.181 0.000 2.660 46 F HA 0.369 4.896 4.527 0.000 0.000 0.302 46 F C 0.974 176.829 175.800 0.093 0.000 1.103 46 F CA -0.134 57.951 58.000 0.143 0.000 1.340 46 F CB -0.135 38.961 39.000 0.159 0.000 1.048 46 F HN 0.176 nan 8.300 nan 0.000 0.551 47 Q N -0.126 119.803 119.800 0.214 0.000 2.457 47 Q HA -0.233 4.107 4.340 0.000 0.000 0.283 47 Q C 0.333 176.438 176.000 0.175 0.000 1.234 47 Q CA 0.354 56.282 55.803 0.207 0.000 0.877 47 Q CB -1.588 27.227 28.738 0.129 0.000 1.250 47 Q HN 0.417 nan 8.270 nan 0.000 0.481 48 A N -0.019 122.913 122.820 0.187 0.000 2.915 48 A HA 0.195 4.515 4.320 0.000 0.000 0.292 48 A C 0.710 178.368 177.584 0.123 0.000 1.632 48 A CA -0.081 52.012 52.037 0.093 0.000 1.337 48 A CB -0.260 18.799 19.000 0.098 0.000 1.111 48 A HN 0.507 nan 8.150 nan 0.000 0.569 49 H N 0.333 119.381 119.070 -0.036 0.000 2.321 49 H HA -0.225 4.331 4.556 0.000 0.000 0.295 49 H C 1.978 177.239 175.328 -0.110 0.000 1.102 49 H CA 1.776 57.787 56.048 -0.062 0.000 1.266 49 H CB 0.304 30.031 29.762 -0.058 0.000 1.363 49 H HN 0.738 nan 8.280 nan 0.000 0.492 50 E N 1.155 121.319 120.200 -0.060 0.000 2.072 50 E HA -0.089 4.262 4.350 0.000 0.000 0.191 50 E C 2.157 178.491 176.600 -0.443 0.000 0.985 50 E CA 0.693 56.919 56.400 -0.289 0.000 0.801 50 E CB -0.150 29.275 29.700 -0.459 0.000 0.750 50 E HN 0.437 nan 8.360 nan 0.000 0.452 51 I N 0.036 120.384 120.570 -0.370 0.000 2.315 51 I HA -0.248 3.922 4.170 0.000 0.000 0.248 51 I C 2.089 178.232 176.117 0.044 0.000 1.117 51 I CA 1.390 62.586 61.300 -0.174 0.000 1.404 51 I CB -0.432 37.565 38.000 -0.005 0.000 1.071 51 I HN 0.149 nan 8.210 nan 0.000 0.419 52 T N 0.214 114.786 114.554 0.030 0.000 2.684 52 T HA -0.165 4.185 4.350 0.000 0.000 0.267 52 T C 2.102 176.823 174.700 0.036 0.000 1.036 52 T CA 1.901 64.028 62.100 0.046 0.000 1.148 52 T CB -0.169 68.721 68.868 0.037 0.000 0.863 52 T HN 0.294 nan 8.240 nan 0.000 0.436 53 S N 0.845 116.558 115.700 0.022 0.000 2.382 53 S HA -0.035 4.435 4.470 0.000 0.000 0.228 53 S C 1.617 176.270 174.600 0.087 0.000 1.027 53 S CA 0.768 58.986 58.200 0.030 0.000 0.991 53 S CB -0.442 62.769 63.200 0.018 0.000 0.823 53 S HN 0.503 nan 8.310 nan 0.000 0.469 54 F N 2.317 122.260 119.950 -0.012 0.000 2.113 54 F HA 0.016 4.543 4.527 0.000 0.000 0.297 54 F C 1.775 177.608 175.800 0.056 0.000 1.103 54 F CA 1.081 59.127 58.000 0.077 0.000 1.248 54 F CB -0.441 38.703 39.000 0.239 0.000 0.999 54 F HN 0.079 nan 8.300 nan 0.000 0.475 55 L N -0.270 120.983 121.223 0.051 0.000 2.046 55 L HA -0.248 4.093 4.340 0.000 0.000 0.208 55 L C 2.523 179.314 176.870 -0.131 0.000 1.077 55 L CA 1.241 56.036 54.840 -0.076 0.000 0.747 55 L CB -0.847 41.224 42.059 0.020 0.000 0.896 55 L HN 0.205 nan 8.230 nan 0.000 0.432 56 L N -0.249 120.928 121.223 -0.076 0.000 2.079 56 L HA -0.209 4.131 4.340 0.000 0.000 0.210 56 L C 2.822 179.631 176.870 -0.101 0.000 1.081 56 L CA 1.508 56.302 54.840 -0.078 0.000 0.752 56 L CB -0.574 41.458 42.059 -0.045 0.000 0.896 56 L HN 0.420 nan 8.230 nan 0.000 0.433 57 S N -0.604 115.021 115.700 -0.125 0.000 2.469 57 S HA -0.168 4.302 4.470 0.000 0.000 0.238 57 S C 1.589 176.087 174.600 -0.170 0.000 0.998 57 S CA 0.876 58.997 58.200 -0.131 0.000 0.957 57 S CB -0.208 62.916 63.200 -0.127 0.000 0.764 57 S HN 0.455 nan 8.310 nan 0.000 0.514 58 K N -0.079 120.191 120.400 -0.217 0.000 2.387 58 K HA 0.383 4.703 4.320 0.000 0.000 0.203 58 K C 0.238 176.760 176.600 -0.129 0.000 1.030 58 K CA 0.022 56.194 56.287 -0.192 0.000 1.099 58 K CB 0.256 32.596 32.500 -0.266 0.000 0.863 58 K HN 0.430 nan 8.250 nan 0.000 0.529 59 M N 0.699 120.231 119.600 -0.113 0.000 2.785 59 M HA 0.140 4.620 4.480 0.000 0.000 0.374 59 M C 0.361 176.621 176.300 -0.066 0.000 1.221 59 M CA -0.082 55.164 55.300 -0.089 0.000 0.912 59 M CB 0.902 33.439 32.600 -0.106 0.000 1.355 59 M HN -0.037 nan 8.290 nan 0.000 0.513 60 E N 1.386 121.548 120.200 -0.062 0.000 2.130 60 E HA -0.149 4.202 4.350 0.000 0.000 0.196 60 E C 0.708 177.284 176.600 -0.040 0.000 0.998 60 E CA 1.197 57.566 56.400 -0.051 0.000 0.806 60 E CB -0.037 29.635 29.700 -0.047 0.000 0.738 60 E HN 0.566 nan 8.360 nan 0.000 0.459 61 N N 0.387 119.070 118.700 -0.029 0.000 2.251 61 N HA 0.065 4.805 4.740 0.000 0.000 0.217 61 N C -0.483 175.030 175.510 0.005 0.000 1.124 61 N CA 0.058 53.099 53.050 -0.015 0.000 0.843 61 N CB 1.349 39.830 38.487 -0.009 0.000 1.024 61 N HN -0.103 nan 8.380 nan 0.000 0.501 62 V N 1.536 121.453 119.914 0.006 0.000 2.427 62 V HA 0.205 4.325 4.120 0.000 0.000 0.286 62 V C 0.354 176.477 176.094 0.047 0.000 1.034 62 V CA -1.008 61.325 62.300 0.055 0.000 0.893 62 V CB 1.795 33.637 31.823 0.033 0.000 0.982 62 V HN 0.136 nan 8.190 nan 0.000 0.452 63 N N 3.841 122.589 118.700 0.079 0.000 2.434 63 N HA 0.296 5.037 4.740 0.000 0.000 0.272 63 N C 0.831 176.403 175.510 0.103 0.000 1.040 63 N CA -0.265 52.807 53.050 0.037 0.000 0.956 63 N CB 1.565 40.058 38.487 0.010 0.000 1.108 63 N HN 0.625 nan 8.380 nan 0.000 0.481 64 L N 1.947 123.199 121.223 0.049 0.000 2.191 64 L HA -0.133 4.207 4.340 0.000 0.000 0.212 64 L C 1.069 178.005 176.870 0.110 0.000 1.103 64 L CA 0.827 55.719 54.840 0.087 0.000 0.769 64 L CB -0.171 41.890 42.059 0.004 0.000 0.908 64 L HN 0.477 nan 8.230 nan 0.000 0.438 65 D N 0.103 120.526 120.400 0.039 0.000 2.218 65 D HA -0.167 4.473 4.640 0.000 0.000 0.204 65 D C 1.537 177.856 176.300 0.031 0.000 0.976 65 D CA 1.015 55.035 54.000 0.033 0.000 0.853 65 D CB -0.166 40.630 40.800 -0.006 0.000 0.939 65 D HN 0.315 nan 8.370 nan 0.000 0.481 66 D N -0.742 119.658 120.400 -0.001 0.000 2.363 66 D HA -0.090 4.550 4.640 0.000 0.000 0.220 66 D C -0.019 176.031 176.300 -0.416 0.000 0.994 66 D CA 0.399 54.286 54.000 -0.189 0.000 0.890 66 D CB 0.066 40.709 40.800 -0.261 0.000 0.906 66 D HN 0.345 nan 8.370 nan 0.000 0.530 67 Y N 0.180 120.533 120.300 0.088 0.000 2.726 67 Y HA 0.300 4.851 4.550 0.000 0.000 0.367 67 Y C -2.305 173.748 175.900 0.255 0.000 1.038 67 Y CA -2.218 55.973 58.100 0.150 0.000 1.174 67 Y CB 1.135 39.673 38.460 0.131 0.000 1.265 67 Y HN -0.162 nan 8.280 nan 0.000 0.622 68 P HA 0.118 nan 4.420 nan 0.000 0.277 68 P C -0.034 177.399 177.300 0.221 0.000 1.240 68 P CA -0.307 62.964 63.100 0.284 0.000 0.798 68 P CB 1.203 33.007 31.700 0.173 0.000 0.979 69 D N 0.195 120.703 120.400 0.179 0.000 2.314 69 D HA 0.008 4.648 4.640 0.000 0.000 0.252 69 D C 0.823 177.121 176.300 -0.003 0.000 1.295 69 D CA 0.321 54.293 54.000 -0.046 0.000 0.995 69 D CB 0.138 40.888 40.800 -0.083 0.000 1.125 69 D HN 0.297 nan 8.370 nan 0.000 0.537 70 D N -1.147 119.219 120.400 -0.057 0.000 2.336 70 D HA 0.053 4.693 4.640 0.000 0.000 0.229 70 D C 0.536 176.822 176.300 -0.022 0.000 1.061 70 D CA 0.429 54.411 54.000 -0.029 0.000 0.875 70 D CB 0.204 40.978 40.800 -0.043 0.000 0.904 70 D HN 0.022 nan 8.370 nan 0.000 0.525 71 S N -1.399 114.290 115.700 -0.018 0.000 2.578 71 S HA 0.323 4.793 4.470 0.000 0.000 0.228 71 S C 1.494 176.202 174.600 0.180 0.000 1.022 71 S CA 0.252 58.461 58.200 0.016 0.000 0.967 71 S CB 1.614 64.719 63.200 -0.159 0.000 0.914 71 S HN 0.332 nan 8.310 nan 0.000 0.515 72 G N 0.803 109.713 108.800 0.183 0.000 2.159 72 G HA2 -0.207 3.753 3.960 0.000 0.000 0.227 72 G HA3 -0.207 3.753 3.960 0.000 0.000 0.227 72 G C -0.408 174.652 174.900 0.268 0.000 0.986 72 G CA -0.532 44.681 45.100 0.187 0.000 0.651 72 G HN 0.355 nan 8.290 nan 0.000 0.523 73 W N 2.139 123.444 121.300 0.010 0.000 2.338 73 W HA 0.630 5.290 4.660 0.001 0.000 0.307 73 W C 1.092 177.853 176.519 0.403 0.000 1.167 73 W CA -0.007 57.417 57.345 0.131 0.000 1.208 73 W CB 0.836 30.335 29.460 0.065 0.000 1.228 73 W HN 0.400 nan 8.180 nan 0.000 0.499 74 T N 0.603 115.611 114.554 0.757 0.000 2.862 74 T HA 0.358 4.708 4.350 0.000 0.000 0.276 74 T C -1.885 172.967 174.700 0.255 0.000 0.974 74 T CA -1.930 60.439 62.100 0.447 0.000 0.966 74 T CB 1.759 70.774 68.868 0.244 0.000 1.072 74 T HN 0.061 nan 8.240 nan 0.000 0.538 75 P HA 0.036 nan 4.420 nan 0.000 0.222 75 P C 0.933 178.274 177.300 0.069 0.000 1.147 75 P CA 0.446 63.463 63.100 -0.137 0.000 0.790 75 P CB -0.100 31.444 31.700 -0.260 0.000 0.780 76 F N -0.605 119.298 119.950 -0.078 0.000 2.206 76 F HA -0.140 4.387 4.527 0.000 0.000 0.298 76 F C 2.347 178.087 175.800 -0.101 0.000 1.090 76 F CA 1.445 59.383 58.000 -0.104 0.000 1.323 76 F CB -0.540 38.367 39.000 -0.155 0.000 1.028 76 F HN 0.029 nan 8.300 nan 0.000 0.492 77 H N 0.078 119.159 119.070 0.018 0.000 2.321 77 H HA -0.119 4.437 4.556 0.000 0.000 0.300 77 H C 2.537 177.803 175.328 -0.104 0.000 1.087 77 H CA 2.096 58.037 56.048 -0.177 0.000 1.319 77 H CB -0.623 28.961 29.762 -0.297 0.000 1.379 77 H HN 0.285 nan 8.280 nan 0.000 0.501 78 I N 0.617 121.352 120.570 0.275 0.000 2.163 78 I HA -0.255 3.915 4.170 0.000 0.000 0.243 78 I C 2.874 179.033 176.117 0.070 0.000 1.085 78 I CA 0.989 62.466 61.300 0.295 0.000 1.347 78 I CB -0.462 37.686 38.000 0.246 0.000 1.044 78 I HN 0.145 nan 8.210 nan 0.000 0.408 79 A N 0.236 123.017 122.820 -0.064 0.000 1.883 79 A HA -0.264 4.056 4.320 0.000 0.000 0.217 79 A C 2.446 179.876 177.584 -0.257 0.000 1.186 79 A CA 2.140 54.070 52.037 -0.179 0.000 0.624 79 A CB -1.302 17.549 19.000 -0.247 0.000 0.822 79 A HN 0.565 nan 8.150 nan 0.000 0.444 80 C N -1.282 117.813 119.300 -0.340 0.000 2.435 80 C HA -0.003 4.457 4.460 0.000 0.000 0.279 80 C C 3.279 178.244 174.990 -0.042 0.000 1.321 80 C CA 1.232 60.090 59.018 -0.267 0.000 1.752 80 C CB -1.121 26.424 27.740 -0.325 0.000 1.959 80 C HN 0.685 nan 8.230 nan 0.000 0.500 81 S N 0.368 116.091 115.700 0.038 0.000 2.387 81 S HA -0.090 4.380 4.470 0.000 0.000 0.226 81 S C 1.804 176.586 174.600 0.303 0.000 1.026 81 S CA 1.425 59.761 58.200 0.228 0.000 0.972 81 S CB -0.090 63.305 63.200 0.326 0.000 0.814 81 S HN 0.415 nan 8.310 nan 0.000 0.477 82 V N 0.849 120.810 119.914 0.079 0.000 2.626 82 V HA 0.116 4.236 4.120 0.000 0.000 0.252 82 V C 2.073 177.881 176.094 -0.477 0.000 1.067 82 V CA 1.186 63.469 62.300 -0.028 0.000 1.081 82 V CB -1.249 30.530 31.823 -0.073 0.000 0.686 82 V HN 0.735 nan 8.190 nan 0.000 0.468 83 G N 0.817 109.141 108.800 -0.793 0.000 2.176 83 G HA2 -0.342 3.618 3.960 0.000 0.000 0.253 83 G HA3 -0.342 3.618 3.960 0.000 0.000 0.253 83 G C 0.159 174.485 174.900 -0.956 0.000 0.979 83 G CA 0.329 44.469 45.100 -1.601 0.000 0.641 83 G HN 0.625 nan 8.290 nan 0.000 0.530 84 N N 0.346 118.704 118.700 -0.569 0.000 2.402 84 N HA 0.439 5.179 4.740 0.000 0.000 0.252 84 N C 1.568 176.872 175.510 -0.345 0.000 1.118 84 N CA -0.477 52.349 53.050 -0.373 0.000 0.945 84 N CB 0.376 38.733 38.487 -0.217 0.000 1.147 84 N HN 0.174 nan 8.380 nan 0.000 0.495 85 L N 3.621 124.654 121.223 -0.318 0.000 2.191 85 L HA -0.106 4.234 4.340 0.000 0.000 0.212 85 L C 1.992 178.664 176.870 -0.331 0.000 1.103 85 L CA 1.716 56.360 54.840 -0.327 0.000 0.769 85 L CB -0.463 41.445 42.059 -0.252 0.000 0.908 85 L HN 0.709 nan 8.230 nan 0.000 0.438 86 E N -0.979 119.054 120.200 -0.280 0.000 2.051 86 E HA -0.188 4.162 4.350 0.000 0.000 0.192 86 E C 2.059 178.479 176.600 -0.300 0.000 0.991 86 E CA 1.713 57.949 56.400 -0.275 0.000 0.799 86 E CB 0.011 29.538 29.700 -0.289 0.000 0.748 86 E HN 0.416 nan 8.360 nan 0.000 0.449 87 V N 0.567 120.276 119.914 -0.342 0.000 2.427 87 V HA -0.214 3.906 4.120 0.000 0.000 0.248 87 V C 2.435 178.423 176.094 -0.176 0.000 1.051 87 V CA 1.183 63.324 62.300 -0.265 0.000 1.048 87 V CB -0.233 31.445 31.823 -0.241 0.000 0.666 87 V HN 0.178 nan 8.190 nan 0.000 0.456 88 V N -0.122 119.647 119.914 -0.242 0.000 2.287 88 V HA -0.297 3.823 4.120 0.000 0.000 0.248 88 V C 2.471 178.492 176.094 -0.123 0.000 1.053 88 V CA 2.126 64.300 62.300 -0.210 0.000 1.027 88 V CB -0.674 30.910 31.823 -0.398 0.000 0.646 88 V HN 0.531 nan 8.190 nan 0.000 0.447 89 K N -0.309 119.893 120.400 -0.329 0.000 2.097 89 K HA -0.160 4.160 4.320 0.000 0.000 0.206 89 K C 2.478 179.082 176.600 0.006 0.000 1.049 89 K CA 1.542 57.697 56.287 -0.219 0.000 0.933 89 K CB -0.345 31.997 32.500 -0.264 0.000 0.717 89 K HN 0.390 nan 8.250 nan 0.000 0.442 90 S N 1.000 116.673 115.700 -0.045 0.000 2.382 90 S HA -0.046 4.424 4.470 0.000 0.000 0.228 90 S C 1.779 176.398 174.600 0.032 0.000 1.027 90 S CA 0.894 59.083 58.200 -0.019 0.000 0.991 90 S CB -0.037 63.123 63.200 -0.068 0.000 0.823 90 S HN 0.203 nan 8.310 nan 0.000 0.469 91 L N -0.702 120.580 121.223 0.097 0.000 2.341 91 L HA 0.084 4.424 4.340 0.000 0.000 0.214 91 L C 2.148 179.080 176.870 0.104 0.000 1.115 91 L CA 0.806 55.724 54.840 0.131 0.000 0.820 91 L CB -0.369 41.861 42.059 0.285 0.000 0.944 91 L HN 0.379 nan 8.230 nan 0.000 0.452 92 Y N 0.597 120.935 120.300 0.063 0.000 2.231 92 Y HA -0.032 4.518 4.550 -0.000 0.000 0.294 92 Y C 1.075 176.981 175.900 0.010 0.000 1.120 92 Y CA 0.651 58.760 58.100 0.015 0.000 1.141 92 Y CB 0.284 38.901 38.460 0.261 0.000 1.022 92 Y HN 0.072 nan 8.280 nan 0.000 0.523 93 D N 2.754 123.208 120.400 0.090 0.000 2.671 93 D HA 0.101 4.741 4.640 0.000 0.000 0.228 93 D C -0.296 175.962 176.300 -0.070 0.000 1.102 93 D CA 0.499 54.498 54.000 -0.003 0.000 1.044 93 D CB -0.343 40.503 40.800 0.077 0.000 1.113 93 D HN 0.386 nan 8.370 nan 0.000 0.480 94 R N 0.366 120.774 120.500 -0.155 0.000 2.867 94 R HA 0.316 4.656 4.340 0.000 0.000 0.268 94 R C -1.761 174.450 176.300 -0.148 0.000 1.014 94 R CA -1.609 54.416 56.100 -0.125 0.000 0.946 94 R CB 1.261 31.488 30.300 -0.122 0.000 1.208 94 R HN -0.164 nan 8.270 nan 0.000 0.477 95 P HA -0.084 nan 4.420 nan 0.000 0.215 95 P C -0.280 176.945 177.300 -0.126 0.000 1.157 95 P CA 1.066 64.105 63.100 -0.102 0.000 0.863 95 P CB 0.246 31.903 31.700 -0.071 0.000 0.787 96 L N 0.326 121.476 121.223 -0.121 0.000 2.282 96 L HA 0.187 4.527 4.340 0.000 0.000 0.287 96 L C 0.536 177.294 176.870 -0.187 0.000 1.075 96 L CA 0.203 54.967 54.840 -0.127 0.000 0.839 96 L CB 0.084 42.092 42.059 -0.085 0.000 1.219 96 L HN -0.169 nan 8.230 nan 0.000 0.434 97 K N 3.994 124.246 120.400 -0.247 0.000 2.118 97 K HA 0.527 4.847 4.320 0.000 0.000 0.264 97 K C -2.195 174.231 176.600 -0.290 0.000 1.000 97 K CA -1.647 54.417 56.287 -0.371 0.000 0.929 97 K CB 0.681 32.854 32.500 -0.544 0.000 1.021 97 K HN 0.244 nan 8.250 nan 0.000 0.463 98 P HA 0.050 nan 4.420 nan 0.000 0.276 98 P C -1.131 176.042 177.300 -0.211 0.000 1.244 98 P CA -0.476 62.426 63.100 -0.330 0.000 0.801 98 P CB 0.485 31.792 31.700 -0.655 0.000 1.006 99 D N 1.122 121.448 120.400 -0.123 0.000 2.336 99 D HA 0.045 4.685 4.640 0.000 0.000 0.249 99 D C 1.096 177.389 176.300 -0.011 0.000 1.213 99 D CA 0.038 54.010 54.000 -0.048 0.000 0.870 99 D CB 0.028 40.816 40.800 -0.020 0.000 1.076 99 D HN 0.212 nan 8.370 nan 0.000 0.483 100 L N 3.238 124.478 121.223 0.028 0.000 2.187 100 L HA -0.132 4.208 4.340 0.000 0.000 0.213 100 L C 1.330 178.256 176.870 0.092 0.000 1.100 100 L CA 0.686 55.582 54.840 0.093 0.000 0.765 100 L CB -0.298 41.806 42.059 0.076 0.000 0.904 100 L HN 0.465 nan 8.230 nan 0.000 0.437 101 N N -0.148 118.592 118.700 0.066 0.000 2.322 101 N HA 0.003 4.744 4.740 0.000 0.000 0.194 101 N C 0.454 176.019 175.510 0.092 0.000 1.126 101 N CA 0.190 53.286 53.050 0.076 0.000 0.845 101 N CB 0.255 38.775 38.487 0.055 0.000 0.976 101 N HN 0.280 nan 8.380 nan 0.000 0.475 102 K N 1.910 122.367 120.400 0.095 0.000 2.451 102 K HA 0.077 4.397 4.320 0.000 0.000 0.280 102 K C 0.280 177.008 176.600 0.213 0.000 1.020 102 K CA -0.003 56.358 56.287 0.124 0.000 1.008 102 K CB 0.486 33.050 32.500 0.107 0.000 0.917 102 K HN 0.150 nan 8.250 nan 0.000 0.478 103 I N 0.421 121.068 120.570 0.128 0.000 2.676 103 I HA 0.380 4.550 4.170 0.000 0.000 0.309 103 I C 0.518 176.594 176.117 -0.068 0.000 0.990 103 I CA -0.887 60.432 61.300 0.033 0.000 1.168 103 I CB 1.678 39.669 38.000 -0.014 0.000 1.343 103 I HN 0.587 nan 8.210 nan 0.000 0.482 104 T N -0.085 114.314 114.554 -0.257 0.000 2.814 104 T HA 0.229 4.579 4.350 0.000 0.000 0.284 104 T C 0.888 175.536 174.700 -0.086 0.000 0.998 104 T CA -0.471 61.477 62.100 -0.253 0.000 0.935 104 T CB 0.394 69.037 68.868 -0.375 0.000 1.167 104 T HN 0.663 nan 8.240 nan 0.000 0.545 105 N N 0.283 118.978 118.700 -0.009 0.000 2.443 105 N HA -0.056 4.684 4.740 0.000 0.000 0.184 105 N C 1.514 176.993 175.510 -0.052 0.000 1.037 105 N CA 0.785 53.828 53.050 -0.012 0.000 0.896 105 N CB -0.235 38.262 38.487 0.017 0.000 0.959 105 N HN 0.630 nan 8.380 nan 0.000 0.442 106 Q N -0.903 118.859 119.800 -0.064 0.000 2.247 106 Q HA 0.237 4.577 4.340 0.000 0.000 0.204 106 Q C 0.591 176.476 176.000 -0.191 0.000 0.872 106 Q CA 0.127 55.854 55.803 -0.126 0.000 0.951 106 Q CB 0.710 29.406 28.738 -0.069 0.000 1.099 106 Q HN 0.324 nan 8.270 nan 0.000 0.501 107 G N 1.419 110.121 108.800 -0.162 0.000 2.159 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 107 G C 0.354 175.115 174.900 -0.232 0.000 0.977 107 G CA 0.373 45.372 45.100 -0.168 0.000 0.652 107 G HN 0.391 nan 8.290 nan 0.000 0.531 108 V N -0.538 119.197 119.914 -0.297 0.000 2.785 108 V HA 0.916 5.036 4.120 0.000 0.000 0.300 108 V C 0.633 176.614 176.094 -0.188 0.000 1.062 108 V CA 0.382 62.411 62.300 -0.452 0.000 1.029 108 V CB 1.436 33.019 31.823 -0.400 0.000 1.024 108 V HN 1.145 nan 8.190 nan 0.000 0.477 109 T N 0.272 114.885 114.554 0.097 0.000 2.937 109 T HA 0.301 4.651 4.350 0.000 0.000 0.283 109 T C 1.067 175.859 174.700 0.153 0.000 1.012 109 T CA 0.126 62.344 62.100 0.196 0.000 0.997 109 T CB 1.021 70.047 68.868 0.263 0.000 1.136 109 T HN 0.825 nan 8.240 nan 0.000 0.551 110 C N 0.144 119.535 119.300 0.151 0.000 2.413 110 C HA -0.033 4.427 4.460 0.000 0.000 0.277 110 C C 2.659 177.667 174.990 0.030 0.000 1.265 110 C CA 0.519 59.569 59.018 0.053 0.000 1.752 110 C CB -1.696 26.045 27.740 0.001 0.000 1.998 110 C HN 0.854 nan 8.230 nan 0.000 0.489 111 L N -0.040 121.210 121.223 0.045 0.000 2.093 111 L HA -0.116 4.224 4.340 0.000 0.000 0.208 111 L C 2.626 179.491 176.870 -0.009 0.000 1.085 111 L CA 1.904 56.739 54.840 -0.009 0.000 0.755 111 L CB -0.990 41.035 42.059 -0.058 0.000 0.904 111 L HN 0.448 nan 8.230 nan 0.000 0.435 112 H N -0.575 118.493 119.070 -0.003 0.000 2.290 112 H HA -0.146 4.410 4.556 0.000 0.000 0.298 112 H C 2.270 177.595 175.328 -0.004 0.000 1.087 112 H CA 2.206 58.255 56.048 0.001 0.000 1.291 112 H CB -0.203 29.557 29.762 -0.003 0.000 1.369 112 H HN 0.341 nan 8.280 nan 0.000 0.492 113 L N 0.162 121.452 121.223 0.112 0.000 2.012 113 L HA -0.186 4.154 4.340 0.000 0.000 0.210 113 L C 3.011 179.942 176.870 0.101 0.000 1.073 113 L CA 1.129 56.003 54.840 0.056 0.000 0.748 113 L CB -0.603 41.417 42.059 -0.065 0.000 0.891 113 L HN 0.218 nan 8.230 nan 0.000 0.431 114 A N -0.364 122.520 122.820 0.106 0.000 1.902 114 A HA -0.130 4.190 4.320 0.000 0.000 0.217 114 A C 2.359 179.998 177.584 0.093 0.000 1.181 114 A CA 1.716 53.870 52.037 0.196 0.000 0.623 114 A CB -0.827 18.253 19.000 0.133 0.000 0.818 114 A HN 0.183 nan 8.150 nan 0.000 0.443 115 V N -0.026 119.907 119.914 0.031 0.000 2.295 115 V HA -0.186 3.934 4.120 0.000 0.000 0.246 115 V C 2.824 178.891 176.094 -0.044 0.000 1.049 115 V CA 2.022 64.316 62.300 -0.011 0.000 1.024 115 V CB -1.446 30.359 31.823 -0.030 0.000 0.648 115 V HN 0.613 nan 8.190 nan 0.000 0.447 116 G N -0.560 108.230 108.800 -0.018 0.000 2.479 116 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 116 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 116 G C 1.502 176.333 174.900 -0.116 0.000 1.115 116 G CA 0.504 45.586 45.100 -0.031 0.000 0.757 116 G HN 0.389 nan 8.290 nan 0.000 0.560 117 K N 0.093 120.364 120.400 -0.214 0.000 2.374 117 K HA 0.127 4.447 4.320 0.000 0.000 0.196 117 K C 0.571 176.685 176.600 -0.810 0.000 1.023 117 K CA -0.069 55.913 56.287 -0.509 0.000 1.103 117 K CB 0.395 32.547 32.500 -0.580 0.000 0.848 117 K HN 0.316 nan 8.250 nan 0.000 0.528 118 K N -0.136 120.002 120.400 -0.437 0.000 3.117 118 K HA -0.168 4.152 4.320 0.000 0.000 0.269 118 K C -1.093 175.390 176.600 -0.195 0.000 1.098 118 K CA 0.523 56.640 56.287 -0.283 0.000 0.785 118 K CB -1.871 30.467 32.500 -0.270 0.000 1.242 118 K HN 0.239 nan 8.250 nan 0.000 0.491 119 W N 1.121 122.448 121.300 0.046 0.000 2.318 119 W HA 0.245 4.905 4.660 -0.000 0.000 0.362 119 W C 1.395 177.951 176.519 0.062 0.000 0.978 119 W CA -1.316 56.057 57.345 0.046 0.000 1.509 119 W CB -0.004 29.455 29.460 -0.001 0.000 1.437 119 W HN 0.174 nan 8.180 nan 0.000 0.361 120 F N 2.274 122.347 119.950 0.205 0.000 2.075 120 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 120 F C 1.958 177.821 175.800 0.105 0.000 1.113 120 F CA 2.087 60.154 58.000 0.112 0.000 1.218 120 F CB 0.072 39.117 39.000 0.074 0.000 0.984 120 F HN 0.126 nan 8.300 nan 0.000 0.472 121 E N 0.227 120.536 120.200 0.181 0.000 2.070 121 E HA -0.202 4.148 4.350 0.000 0.000 0.197 121 E C 2.340 178.911 176.600 -0.047 0.000 1.004 121 E CA 1.791 58.215 56.400 0.040 0.000 0.805 121 E CB -0.984 28.772 29.700 0.094 0.000 0.744 121 E HN 0.312 nan 8.360 nan 0.000 0.451 122 V N 0.564 120.468 119.914 -0.016 0.000 2.295 122 V HA -0.281 3.839 4.120 0.000 0.000 0.246 122 V C 2.202 178.292 176.094 -0.008 0.000 1.049 122 V CA 2.021 64.300 62.300 -0.034 0.000 1.024 122 V CB -0.585 31.201 31.823 -0.061 0.000 0.648 122 V HN 0.235 nan 8.190 nan 0.000 0.447 123 S N -0.857 114.809 115.700 -0.056 0.000 2.359 123 S HA -0.333 4.137 4.470 0.000 0.000 0.224 123 S C 1.987 176.473 174.600 -0.190 0.000 1.035 123 S CA 2.068 60.199 58.200 -0.114 0.000 1.018 123 S CB -0.371 62.742 63.200 -0.145 0.000 0.876 123 S HN 0.687 nan 8.310 nan 0.000 0.448 124 Q N -0.168 119.428 119.800 -0.341 0.000 2.061 124 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 124 Q C 1.965 177.878 176.000 -0.144 0.000 0.984 124 Q CA 1.625 57.233 55.803 -0.324 0.000 0.846 124 Q CB -0.285 28.178 28.738 -0.458 0.000 0.902 124 Q HN 0.556 nan 8.270 nan 0.000 0.421 125 F N 0.779 120.605 119.950 -0.207 0.000 2.120 125 F HA -0.240 4.287 4.527 0.001 0.000 0.300 125 F C 1.684 177.369 175.800 -0.192 0.000 1.095 125 F CA 1.438 59.333 58.000 -0.175 0.000 1.249 125 F CB -0.130 38.773 39.000 -0.162 0.000 0.995 125 F HN 0.076 nan 8.300 nan 0.000 0.480 126 L N -0.220 120.967 121.223 -0.060 0.000 2.027 126 L HA -0.228 4.112 4.340 0.000 0.000 0.206 126 L C 2.495 179.243 176.870 -0.203 0.000 1.074 126 L CA 1.432 56.193 54.840 -0.133 0.000 0.745 126 L CB -0.669 41.379 42.059 -0.019 0.000 0.898 126 L HN 0.167 nan 8.230 nan 0.000 0.433 127 I N -0.316 120.152 120.570 -0.171 0.000 2.226 127 I HA -0.273 3.897 4.170 0.000 0.000 0.245 127 I C 2.331 178.341 176.117 -0.179 0.000 1.100 127 I CA 1.318 62.525 61.300 -0.155 0.000 1.374 127 I CB -0.291 37.625 38.000 -0.140 0.000 1.057 127 I HN 0.279 nan 8.210 nan 0.000 0.413 128 E N 0.682 120.751 120.200 -0.219 0.000 2.265 128 E HA -0.164 4.186 4.350 0.000 0.000 0.196 128 E C 1.078 177.518 176.600 -0.267 0.000 0.996 128 E CA 0.697 56.968 56.400 -0.216 0.000 0.832 128 E CB -0.003 29.569 29.700 -0.214 0.000 0.756 128 E HN 0.444 nan 8.360 nan 0.000 0.491 129 N N -0.820 117.652 118.700 -0.380 0.000 2.251 129 N HA 0.055 4.796 4.740 0.000 0.000 0.217 129 N C 0.566 175.960 175.510 -0.193 0.000 1.124 129 N CA 0.732 53.564 53.050 -0.364 0.000 0.843 129 N CB 1.619 39.670 38.487 -0.727 0.000 1.024 129 N HN 0.240 nan 8.380 nan 0.000 0.501 130 G N 0.262 108.975 108.800 -0.146 0.000 2.179 130 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 130 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 130 G C 0.278 175.143 174.900 -0.059 0.000 0.990 130 G CA -0.042 45.010 45.100 -0.081 0.000 0.646 130 G HN 0.518 nan 8.290 nan 0.000 0.517 131 A N 0.583 123.359 122.820 -0.072 0.000 2.524 131 A HA 0.619 4.939 4.320 0.000 0.000 0.250 131 A C 0.957 178.519 177.584 -0.035 0.000 1.078 131 A CA 1.270 53.285 52.037 -0.036 0.000 0.761 131 A CB 0.417 19.397 19.000 -0.034 0.000 1.012 131 A HN 1.698 nan 8.150 nan 0.000 0.500 132 S N 1.687 117.381 115.700 -0.009 0.000 2.564 132 S HA 0.255 4.726 4.470 0.000 0.000 0.278 132 S C 0.768 175.354 174.600 -0.023 0.000 1.333 132 S CA -0.411 57.784 58.200 -0.008 0.000 1.048 132 S CB 0.610 63.825 63.200 0.025 0.000 0.900 132 S HN 0.757 nan 8.310 nan 0.000 0.505 133 V N 5.613 125.498 119.914 -0.048 0.000 3.621 133 V HA 0.235 4.355 4.120 0.000 0.000 0.285 133 V C 1.342 177.398 176.094 -0.065 0.000 1.346 133 V CA 0.430 62.678 62.300 -0.086 0.000 1.104 133 V CB -0.589 31.163 31.823 -0.120 0.000 0.913 133 V HN 0.768 nan 8.190 nan 0.000 0.432 134 R N -0.017 120.489 120.500 0.009 0.000 2.586 134 R HA 0.427 4.767 4.340 0.000 0.000 0.336 134 R C -0.123 176.345 176.300 0.281 0.000 1.060 134 R CA -0.082 56.092 56.100 0.123 0.000 1.079 134 R CB 0.451 30.814 30.300 0.104 0.000 1.317 134 R HN 0.349 nan 8.270 nan 0.000 0.568 135 I N 2.058 122.746 120.570 0.196 0.000 2.325 135 I HA 0.121 4.291 4.170 0.000 0.000 0.291 135 I C 0.075 176.372 176.117 0.301 0.000 1.019 135 I CA -0.317 61.114 61.300 0.219 0.000 1.302 135 I CB 1.044 39.151 38.000 0.178 0.000 1.401 135 I HN -0.070 nan 8.210 nan 0.000 0.485 136 K N 5.117 125.653 120.400 0.226 0.000 2.174 136 K HA 0.234 4.554 4.320 0.000 0.000 0.275 136 K C -0.453 176.189 176.600 0.069 0.000 1.015 136 K CA -0.789 55.609 56.287 0.185 0.000 0.933 136 K CB 0.887 33.442 32.500 0.092 0.000 1.025 136 K HN 0.515 nan 8.250 nan 0.000 0.463 137 D N 1.140 121.538 120.400 -0.003 0.000 2.507 137 D HA -0.015 4.625 4.640 0.000 0.000 0.280 137 D C 0.868 177.056 176.300 -0.185 0.000 1.219 137 D CA -0.487 53.414 54.000 -0.166 0.000 1.085 137 D CB 0.305 40.926 40.800 -0.298 0.000 1.134 137 D HN 0.492 nan 8.370 nan 0.000 0.583 138 K N -0.867 119.326 120.400 -0.344 0.000 2.209 138 K HA -0.108 4.212 4.320 0.000 0.000 0.204 138 K C 1.046 177.351 176.600 -0.493 0.000 1.048 138 K CA 1.116 57.121 56.287 -0.470 0.000 0.940 138 K CB -0.522 31.576 32.500 -0.670 0.000 0.729 138 K HN 0.281 nan 8.250 nan 0.000 0.451 139 F N 1.184 121.083 119.950 -0.085 0.000 2.732 139 F HA 0.237 4.764 4.527 0.000 0.000 0.303 139 F C -0.059 175.679 175.800 -0.103 0.000 1.110 139 F CA -0.546 57.401 58.000 -0.089 0.000 1.355 139 F CB -0.359 38.587 39.000 -0.089 0.000 1.081 139 F HN 0.042 nan 8.300 nan 0.000 0.565 140 N N 1.137 119.842 118.700 0.009 0.000 2.747 140 N HA -0.219 4.522 4.740 0.000 0.000 0.249 140 N C -0.499 174.982 175.510 -0.049 0.000 1.107 140 N CA 0.587 53.629 53.050 -0.014 0.000 0.707 140 N CB -1.314 37.158 38.487 -0.026 0.000 1.054 140 N HN 0.454 nan 8.380 nan 0.000 0.555 141 Q N 0.008 119.786 119.800 -0.037 0.000 2.274 141 Q HA 0.688 5.028 4.340 0.000 0.000 0.260 141 Q C 0.748 176.890 176.000 0.236 0.000 0.974 141 Q CA -0.791 54.898 55.803 -0.190 0.000 0.876 141 Q CB 1.987 30.625 28.738 -0.166 0.000 1.297 141 Q HN 0.482 nan 8.270 nan 0.000 0.446 142 I N -1.853 118.938 120.570 0.369 0.000 3.205 142 I HA 0.480 4.650 4.170 0.000 0.000 0.310 142 I C -2.097 174.059 176.117 0.065 0.000 1.089 142 I CA -2.988 58.479 61.300 0.279 0.000 1.023 142 I CB 1.011 39.169 38.000 0.263 0.000 1.269 142 I HN 0.301 nan 8.210 nan 0.000 0.512 143 P HA -0.171 nan 4.420 nan 0.000 0.216 143 P C 1.752 179.008 177.300 -0.073 0.000 1.150 143 P CA 1.060 64.000 63.100 -0.267 0.000 0.843 143 P CB 0.068 31.581 31.700 -0.311 0.000 0.787 144 L N -1.372 119.817 121.223 -0.056 0.000 2.187 144 L HA -0.188 4.152 4.340 0.000 0.000 0.213 144 L C 1.979 178.819 176.870 -0.050 0.000 1.100 144 L CA 1.993 56.788 54.840 -0.075 0.000 0.765 144 L CB -1.269 40.710 42.059 -0.134 0.000 0.904 144 L HN 0.054 nan 8.230 nan 0.000 0.437 145 H N -0.925 118.137 119.070 -0.015 0.000 2.389 145 H HA -0.027 4.529 4.556 0.000 0.000 0.299 145 H C 2.338 177.597 175.328 -0.115 0.000 1.081 145 H CA 1.816 57.827 56.048 -0.061 0.000 1.345 145 H CB 0.048 29.760 29.762 -0.084 0.000 1.393 145 H HN 0.276 nan 8.280 nan 0.000 0.520 146 R N -0.040 120.499 120.500 0.064 0.000 2.073 146 R HA 0.001 4.341 4.340 0.000 0.000 0.229 146 R C 2.509 178.811 176.300 0.004 0.000 1.120 146 R CA 0.883 57.000 56.100 0.028 0.000 0.967 146 R CB -0.231 30.101 30.300 0.053 0.000 0.862 146 R HN 0.286 nan 8.270 nan 0.000 0.436 147 A N 1.469 124.282 122.820 -0.013 0.000 1.908 147 A HA -0.142 4.178 4.320 0.000 0.000 0.218 147 A C 2.371 179.940 177.584 -0.025 0.000 1.181 147 A CA 1.819 53.839 52.037 -0.029 0.000 0.627 147 A CB -0.587 18.391 19.000 -0.037 0.000 0.818 147 A HN 0.398 nan 8.150 nan 0.000 0.445 148 A N -1.102 121.721 122.820 0.004 0.000 1.930 148 A HA -0.046 4.274 4.320 0.000 0.000 0.217 148 A C 2.444 180.102 177.584 0.123 0.000 1.175 148 A CA 1.982 54.050 52.037 0.051 0.000 0.627 148 A CB -0.841 18.206 19.000 0.077 0.000 0.815 148 A HN 0.538 nan 8.150 nan 0.000 0.443 149 S N -0.277 115.502 115.700 0.130 0.000 2.382 149 S HA -0.127 4.343 4.470 0.000 0.000 0.228 149 S C 1.780 176.484 174.600 0.173 0.000 1.027 149 S CA 1.856 60.179 58.200 0.206 0.000 0.991 149 S CB -0.513 62.767 63.200 0.134 0.000 0.823 149 S HN 0.911 nan 8.310 nan 0.000 0.469 150 V N -1.527 118.393 119.914 0.009 0.000 3.649 150 V HA 0.484 4.604 4.120 0.000 0.000 0.275 150 V C 1.343 177.179 176.094 -0.431 0.000 1.281 150 V CA 0.472 62.717 62.300 -0.093 0.000 1.143 150 V CB -1.064 30.706 31.823 -0.089 0.000 0.892 150 V HN 0.594 nan 8.190 nan 0.000 0.441 151 G N 0.989 109.472 108.800 -0.527 0.000 2.273 151 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 151 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 151 G C 0.204 174.906 174.900 -0.331 0.000 1.047 151 G CA 0.623 45.304 45.100 -0.698 0.000 0.869 151 G HN 1.140 nan 8.290 nan 0.000 0.502 152 S N -0.592 114.999 115.700 -0.181 0.000 2.399 152 S HA 0.502 4.972 4.470 0.000 0.000 0.301 152 S C 1.735 176.308 174.600 -0.045 0.000 1.093 152 S CA -0.607 57.534 58.200 -0.099 0.000 1.077 152 S CB 0.518 63.683 63.200 -0.059 0.000 0.980 152 S HN 0.330 nan 8.310 nan 0.000 0.494 153 L N 6.012 127.214 121.223 -0.035 0.000 2.046 153 L HA 0.005 4.345 4.340 0.000 0.000 0.208 153 L C 2.471 179.354 176.870 0.023 0.000 1.077 153 L CA 1.778 56.623 54.840 0.008 0.000 0.747 153 L CB -0.497 41.569 42.059 0.011 0.000 0.896 153 L HN 0.634 nan 8.230 nan 0.000 0.432 154 K N -1.014 119.379 120.400 -0.011 0.000 2.032 154 K HA -0.178 4.142 4.320 0.000 0.000 0.209 154 K C 1.980 178.672 176.600 0.153 0.000 1.048 154 K CA 1.059 57.340 56.287 -0.010 0.000 0.927 154 K CB -0.325 32.046 32.500 -0.216 0.000 0.712 154 K HN 0.098 nan 8.250 nan 0.000 0.441 155 L N 1.177 122.492 121.223 0.154 0.000 2.083 155 L HA -0.121 4.219 4.340 0.000 0.000 0.209 155 L C 2.107 179.004 176.870 0.044 0.000 1.083 155 L CA 1.455 56.385 54.840 0.150 0.000 0.752 155 L CB -0.621 41.488 42.059 0.083 0.000 0.899 155 L HN 0.206 nan 8.230 nan 0.000 0.433 156 I N -0.799 119.780 120.570 0.014 0.000 2.226 156 I HA -0.270 3.900 4.170 0.000 0.000 0.245 156 I C 2.359 178.418 176.117 -0.097 0.000 1.100 156 I CA 1.020 62.294 61.300 -0.043 0.000 1.374 156 I CB -0.192 37.811 38.000 0.005 0.000 1.057 156 I HN 0.339 nan 8.210 nan 0.000 0.413 157 E N 0.434 120.648 120.200 0.024 0.000 2.072 157 E HA -0.239 4.111 4.350 0.000 0.000 0.191 157 E C 2.147 178.753 176.600 0.010 0.000 0.985 157 E CA 1.110 57.550 56.400 0.066 0.000 0.801 157 E CB -0.232 29.562 29.700 0.157 0.000 0.750 157 E HN 0.328 nan 8.360 nan 0.000 0.452 158 L N 1.131 122.397 121.223 0.072 0.000 2.017 158 L HA -0.155 4.185 4.340 0.000 0.000 0.208 158 L C 2.189 179.020 176.870 -0.065 0.000 1.073 158 L CA 1.502 56.376 54.840 0.056 0.000 0.745 158 L CB -0.447 41.679 42.059 0.112 0.000 0.894 158 L HN 0.046 nan 8.230 nan 0.000 0.432 159 L N -1.588 119.570 121.223 -0.109 0.000 2.027 159 L HA -0.230 4.110 4.340 0.000 0.000 0.206 159 L C 2.521 179.249 176.870 -0.237 0.000 1.074 159 L CA 1.383 56.126 54.840 -0.162 0.000 0.745 159 L CB -0.696 41.267 42.059 -0.159 0.000 0.898 159 L HN 0.359 nan 8.230 nan 0.000 0.433 160 C N -0.557 118.513 119.300 -0.384 0.000 2.467 160 C HA 0.069 4.529 4.460 0.000 0.000 0.279 160 C C 2.641 177.399 174.990 -0.386 0.000 1.347 160 C CA 0.363 59.033 59.018 -0.580 0.000 1.748 160 C CB -1.258 25.670 27.740 -1.352 0.000 1.977 160 C HN 0.661 nan 8.230 nan 0.000 0.501 161 G N 0.436 109.092 108.800 -0.240 0.000 2.658 161 G HA2 -0.008 3.952 3.960 0.000 0.000 0.217 161 G HA3 -0.008 3.952 3.960 0.000 0.000 0.217 161 G C 1.370 176.258 174.900 -0.021 0.000 1.319 161 G CA 0.490 45.587 45.100 -0.006 0.000 0.885 161 G HN 0.326 nan 8.290 nan 0.000 0.553 162 L N 1.549 122.761 121.223 -0.019 0.000 2.079 162 L HA 0.118 4.458 4.340 0.000 0.000 0.210 162 L C 2.669 179.504 176.870 -0.059 0.000 1.081 162 L CA 2.452 57.275 54.840 -0.028 0.000 0.752 162 L CB -0.794 41.251 42.059 -0.024 0.000 0.896 162 L HN 0.246 nan 8.230 nan 0.000 0.433 163 G N -1.826 106.921 108.800 -0.088 0.000 2.572 163 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 163 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 163 G C 0.667 175.500 174.900 -0.112 0.000 1.133 163 G CA 0.167 45.204 45.100 -0.105 0.000 0.791 163 G HN 0.328 nan 8.290 nan 0.000 0.538 164 K N 0.232 120.563 120.400 -0.114 0.000 3.016 164 K HA -0.177 4.143 4.320 0.000 0.000 0.262 164 K C 0.656 177.160 176.600 -0.160 0.000 1.043 164 K CA 0.843 57.065 56.287 -0.109 0.000 0.761 164 K CB -2.168 30.290 32.500 -0.070 0.000 1.230 164 K HN 0.476 nan 8.250 nan 0.000 0.485 165 S N -0.210 115.365 115.700 -0.209 0.000 2.563 165 S HA 0.382 4.852 4.470 0.000 0.000 0.284 165 S C 0.632 175.030 174.600 -0.336 0.000 1.331 165 S CA 0.161 58.199 58.200 -0.271 0.000 1.047 165 S CB 0.654 63.698 63.200 -0.260 0.000 0.859 165 S HN 0.417 nan 8.310 nan 0.000 0.514 166 A N 3.474 125.973 122.820 -0.535 0.000 2.386 166 A HA 0.454 4.774 4.320 0.000 0.000 0.248 166 A C 0.919 178.216 177.584 -0.479 0.000 1.082 166 A CA -0.508 51.122 52.037 -0.677 0.000 0.789 166 A CB 0.367 18.407 19.000 -1.600 0.000 1.025 166 A HN 0.943 nan 8.150 nan 0.000 0.490 167 V N 1.022 120.759 119.914 -0.294 0.000 3.484 167 V HA 0.016 4.136 4.120 0.000 0.000 0.252 167 V C 1.029 177.108 176.094 -0.025 0.000 1.282 167 V CA 1.176 63.394 62.300 -0.137 0.000 1.104 167 V CB -0.468 31.332 31.823 -0.038 0.000 0.868 167 V HN 0.889 nan 8.190 nan 0.000 0.457 168 N N -0.641 118.083 118.700 0.039 0.000 2.279 168 N HA 0.089 4.829 4.740 0.000 0.000 0.226 168 N C -0.615 175.118 175.510 0.372 0.000 1.126 168 N CA -0.310 52.852 53.050 0.186 0.000 0.846 168 N CB 0.212 38.803 38.487 0.172 0.000 1.050 168 N HN 0.349 nan 8.380 nan 0.000 0.502 169 W N 2.276 123.651 121.300 0.125 0.000 2.304 169 W HA 0.244 4.904 4.660 0.000 0.000 0.313 169 W C 0.365 177.050 176.519 0.277 0.000 1.323 169 W CA -0.991 56.460 57.345 0.177 0.000 1.223 169 W CB 0.002 29.578 29.460 0.193 0.000 1.237 169 W HN 0.060 nan 8.180 nan 0.000 0.535 170 Q N 2.448 122.482 119.800 0.390 0.000 2.241 170 Q HA 0.171 4.511 4.340 0.000 0.000 0.254 170 Q C 0.318 176.457 176.000 0.232 0.000 0.917 170 Q CA -0.793 55.203 55.803 0.321 0.000 0.919 170 Q CB 1.471 30.310 28.738 0.168 0.000 1.237 170 Q HN 0.411 nan 8.270 nan 0.000 0.434 171 D N 1.097 121.632 120.400 0.224 0.000 2.440 171 D HA 0.014 4.654 4.640 0.000 0.000 0.269 171 D C 0.424 176.742 176.300 0.031 0.000 1.249 171 D CA -0.362 53.660 54.000 0.037 0.000 1.055 171 D CB 0.609 41.383 40.800 -0.043 0.000 1.104 171 D HN 0.283 nan 8.370 nan 0.000 0.561 172 K N -1.385 119.022 120.400 0.011 0.000 2.360 172 K HA -0.142 4.178 4.320 0.000 0.000 0.201 172 K C 1.539 178.108 176.600 -0.051 0.000 1.046 172 K CA 1.061 57.344 56.287 -0.007 0.000 0.945 172 K CB -0.049 32.464 32.500 0.022 0.000 0.750 172 K HN 0.304 nan 8.250 nan 0.000 0.464 173 Q N -0.999 118.734 119.800 -0.111 0.000 2.392 173 Q HA 0.095 4.435 4.340 0.000 0.000 0.203 173 Q C 0.823 176.752 176.000 -0.119 0.000 0.917 173 Q CA 0.650 56.321 55.803 -0.221 0.000 0.939 173 Q CB 1.032 29.424 28.738 -0.577 0.000 1.063 173 Q HN 0.444 nan 8.270 nan 0.000 0.516 174 G N -1.028 107.755 108.800 -0.028 0.000 2.131 174 G HA2 -0.187 3.773 3.960 0.000 0.000 0.223 174 G HA3 -0.187 3.773 3.960 0.000 0.000 0.223 174 G C -0.849 174.019 174.900 -0.053 0.000 0.990 174 G CA -0.407 44.693 45.100 -0.000 0.000 0.671 174 G HN 0.138 nan 8.290 nan 0.000 0.521 175 W N 2.126 123.222 121.300 -0.339 0.000 2.335 175 W HA 0.637 5.297 4.660 0.000 0.000 0.307 175 W C 1.164 177.741 176.519 0.097 0.000 1.117 175 W CA -0.319 56.729 57.345 -0.495 0.000 1.228 175 W CB 0.777 30.036 29.460 -0.334 0.000 1.240 175 W HN 0.413 nan 8.180 nan 0.000 0.468 176 T N 1.025 115.769 114.554 0.317 0.000 2.824 176 T HA 0.292 4.642 4.350 0.000 0.000 0.277 176 T C -1.769 173.131 174.700 0.334 0.000 0.975 176 T CA -1.621 60.705 62.100 0.376 0.000 0.966 176 T CB 1.457 70.522 68.868 0.329 0.000 1.054 176 T HN 0.056 nan 8.240 nan 0.000 0.533 177 P HA -0.057 nan 4.420 nan 0.000 0.218 177 P C 1.661 179.055 177.300 0.157 0.000 1.148 177 P CA 0.331 63.423 63.100 -0.013 0.000 0.822 177 P CB -0.089 31.493 31.700 -0.196 0.000 0.784 178 L N -1.554 119.740 121.223 0.120 0.000 2.042 178 L HA -0.155 4.185 4.340 0.000 0.000 0.210 178 L C 2.093 178.888 176.870 -0.125 0.000 1.076 178 L CA 1.818 56.661 54.840 0.005 0.000 0.749 178 L CB -1.355 40.699 42.059 -0.009 0.000 0.893 178 L HN -0.122 nan 8.230 nan 0.000 0.432 179 F N -0.676 119.108 119.950 -0.278 0.000 2.095 179 F HA -0.286 4.241 4.527 0.000 0.000 0.298 179 F C 2.676 178.110 175.800 -0.610 0.000 1.104 179 F CA 1.914 59.502 58.000 -0.686 0.000 1.232 179 F CB -0.593 37.669 39.000 -1.230 0.000 0.987 179 F HN 0.253 nan 8.300 nan 0.000 0.475 180 H N -0.520 118.598 119.070 0.080 0.000 2.352 180 H HA -0.135 4.421 4.556 0.000 0.000 0.299 180 H C 2.322 177.710 175.328 0.099 0.000 1.097 180 H CA 1.357 57.527 56.048 0.203 0.000 1.311 180 H CB -0.679 29.267 29.762 0.307 0.000 1.377 180 H HN 0.325 nan 8.280 nan 0.000 0.504 181 A N 1.210 124.123 122.820 0.155 0.000 1.858 181 A HA -0.117 4.203 4.320 0.000 0.000 0.216 181 A C 2.743 180.316 177.584 -0.018 0.000 1.190 181 A CA 1.125 53.242 52.037 0.133 0.000 0.617 181 A CB -0.888 18.157 19.000 0.076 0.000 0.827 181 A HN 0.252 nan 8.150 nan 0.000 0.443 182 L N -0.818 120.294 121.223 -0.184 0.000 2.056 182 L HA -0.173 4.167 4.340 0.000 0.000 0.207 182 L C 3.108 179.847 176.870 -0.218 0.000 1.078 182 L CA 1.015 55.690 54.840 -0.274 0.000 0.749 182 L CB -0.574 41.201 42.059 -0.474 0.000 0.901 182 L HN 0.440 nan 8.230 nan 0.000 0.433 183 A N -0.447 122.250 122.820 -0.206 0.000 1.940 183 A HA -0.187 4.134 4.320 0.000 0.000 0.219 183 A C 2.098 179.649 177.584 -0.055 0.000 1.176 183 A CA 1.518 53.497 52.037 -0.096 0.000 0.631 183 A CB -0.289 18.719 19.000 0.014 0.000 0.814 183 A HN 0.350 nan 8.150 nan 0.000 0.446 184 E N -1.479 118.674 120.200 -0.079 0.000 2.478 184 E HA 0.172 4.522 4.350 0.000 0.000 0.194 184 E C 1.172 177.489 176.600 -0.473 0.000 1.045 184 E CA 0.702 56.985 56.400 -0.194 0.000 0.868 184 E CB -0.074 29.570 29.700 -0.093 0.000 0.885 184 E HN 0.828 nan 8.360 nan 0.000 0.505 185 G N 1.955 110.533 108.800 -0.370 0.000 2.132 185 G HA2 -0.202 3.759 3.960 0.000 0.000 0.234 185 G HA3 -0.202 3.759 3.960 0.000 0.000 0.234 185 G C -0.058 174.642 174.900 -0.333 0.000 0.989 185 G CA -0.224 44.681 45.100 -0.325 0.000 0.676 185 G HN 0.292 nan 8.290 nan 0.000 0.522 186 H N 0.698 119.747 119.070 -0.036 0.000 2.726 186 H HA 0.445 5.001 4.556 0.000 0.000 0.244 186 H C 1.777 177.104 175.328 -0.001 0.000 1.669 186 H CA 0.128 56.161 56.048 -0.025 0.000 1.293 186 H CB 0.313 30.072 29.762 -0.004 0.000 1.640 186 H HN 0.305 nan 8.280 nan 0.000 0.553 187 G N 1.611 110.459 108.800 0.080 0.000 2.446 187 G HA2 -0.259 3.702 3.960 0.000 0.000 0.217 187 G HA3 -0.259 3.702 3.960 0.000 0.000 0.217 187 G C 1.353 176.485 174.900 0.386 0.000 1.168 187 G CA 0.389 45.626 45.100 0.228 0.000 0.771 187 G HN 0.437 nan 8.290 nan 0.000 0.551 188 D N 0.904 121.457 120.400 0.255 0.000 2.144 188 D HA -0.046 4.594 4.640 0.000 0.000 0.199 188 D C 2.831 179.252 176.300 0.200 0.000 0.984 188 D CA 1.121 55.290 54.000 0.282 0.000 0.834 188 D CB -0.148 40.737 40.800 0.141 0.000 0.955 188 D HN 0.340 nan 8.370 nan 0.000 0.465 189 A N 1.363 124.276 122.820 0.155 0.000 1.898 189 A HA -0.010 4.310 4.320 0.000 0.000 0.216 189 A C 2.364 180.030 177.584 0.136 0.000 1.181 189 A CA 1.862 53.971 52.037 0.119 0.000 0.620 189 A CB -0.537 18.514 19.000 0.084 0.000 0.819 189 A HN 0.230 nan 8.150 nan 0.000 0.442 190 A N -0.489 122.415 122.820 0.139 0.000 1.877 190 A HA -0.029 4.291 4.320 0.000 0.000 0.216 190 A C 2.231 179.969 177.584 0.256 0.000 1.186 190 A CA 1.862 53.959 52.037 0.100 0.000 0.620 190 A CB -0.997 17.939 19.000 -0.106 0.000 0.822 190 A HN 0.391 nan 8.150 nan 0.000 0.443 191 V N -0.249 119.842 119.914 0.295 0.000 2.343 191 V HA -0.232 3.888 4.120 0.000 0.000 0.247 191 V C 2.504 178.676 176.094 0.130 0.000 1.051 191 V CA 1.935 64.355 62.300 0.199 0.000 1.036 191 V CB -0.807 31.077 31.823 0.102 0.000 0.654 191 V HN 0.604 nan 8.190 nan 0.000 0.451 192 L N -0.253 121.053 121.223 0.138 0.000 2.012 192 L HA -0.179 4.161 4.340 0.000 0.000 0.210 192 L C 2.225 179.191 176.870 0.160 0.000 1.073 192 L CA 1.949 56.859 54.840 0.117 0.000 0.748 192 L CB -0.537 41.610 42.059 0.146 0.000 0.891 192 L HN 0.204 nan 8.230 nan 0.000 0.431 193 L N -1.720 119.627 121.223 0.207 0.000 2.042 193 L HA -0.240 4.100 4.340 0.000 0.000 0.210 193 L C 2.381 179.374 176.870 0.205 0.000 1.076 193 L CA 1.319 56.304 54.840 0.240 0.000 0.749 193 L CB -0.679 41.480 42.059 0.166 0.000 0.893 193 L HN 0.160 nan 8.230 nan 0.000 0.432 194 V N -0.794 119.235 119.914 0.191 0.000 2.283 194 V HA -0.180 3.940 4.120 0.000 0.000 0.243 194 V C 2.497 178.646 176.094 0.091 0.000 1.039 194 V CA 1.543 63.956 62.300 0.188 0.000 1.016 194 V CB -0.410 31.567 31.823 0.257 0.000 0.650 194 V HN 0.388 nan 8.190 nan 0.000 0.449 195 E N 0.213 120.432 120.200 0.030 0.000 2.046 195 E HA -0.197 4.153 4.350 0.000 0.000 0.190 195 E C 2.152 178.687 176.600 -0.109 0.000 0.982 195 E CA 1.248 57.625 56.400 -0.038 0.000 0.800 195 E CB -0.111 29.553 29.700 -0.060 0.000 0.756 195 E HN 0.527 nan 8.360 nan 0.000 0.449 196 K N -0.579 119.700 120.400 -0.202 0.000 2.211 196 K HA -0.024 4.296 4.320 0.000 0.000 0.201 196 K C 0.699 176.900 176.600 -0.666 0.000 1.052 196 K CA 0.457 56.453 56.287 -0.484 0.000 0.973 196 K CB 0.282 32.362 32.500 -0.701 0.000 0.766 196 K HN 0.029 nan 8.250 nan 0.000 0.466 197 Y N -0.449 119.861 120.300 0.018 0.000 2.660 197 Y HA 0.307 4.857 4.550 -0.000 0.000 0.254 197 Y C 0.809 176.716 175.900 0.011 0.000 1.176 197 Y CA -0.238 57.867 58.100 0.008 0.000 1.195 197 Y CB 1.087 39.546 38.460 -0.001 0.000 1.190 197 Y HN 0.203 nan 8.280 nan 0.000 0.535 198 G N 0.800 109.656 108.800 0.093 0.000 2.203 198 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 198 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 198 G C 0.502 175.457 174.900 0.093 0.000 1.012 198 G CA 0.138 45.284 45.100 0.077 0.000 0.749 198 G HN 0.677 nan 8.290 nan 0.000 0.512 199 A N -0.387 122.512 122.820 0.131 0.000 2.498 199 A HA 0.524 4.845 4.320 0.000 0.000 0.239 199 A C 0.567 178.231 177.584 0.132 0.000 1.068 199 A CA 0.393 52.510 52.037 0.134 0.000 0.766 199 A CB 0.309 19.405 19.000 0.160 0.000 1.003 199 A HN 0.575 nan 8.150 nan 0.000 0.497 200 E N 0.538 120.795 120.200 0.094 0.000 2.249 200 E HA 0.325 4.675 4.350 0.000 0.000 0.280 200 E C -0.770 175.881 176.600 0.085 0.000 1.016 200 E CA -0.210 56.193 56.400 0.005 0.000 0.830 200 E CB 0.718 30.412 29.700 -0.011 0.000 1.081 200 E HN 0.755 nan 8.360 nan 0.000 0.395 201 Y N -0.343 120.011 120.300 0.089 0.000 2.555 201 Y HA 0.381 4.931 4.550 0.000 0.000 0.259 201 Y C 0.399 176.327 175.900 0.046 0.000 1.179 201 Y CA -0.449 57.698 58.100 0.078 0.000 1.230 201 Y CB 0.260 38.846 38.460 0.210 0.000 1.146 201 Y HN 0.374 nan 8.280 nan 0.000 0.526 202 D N 0.314 120.692 120.400 -0.037 0.000 2.363 202 D HA 0.163 4.803 4.640 0.000 0.000 0.214 202 D C -0.196 176.152 176.300 0.079 0.000 1.093 202 D CA 0.160 54.169 54.000 0.015 0.000 0.837 202 D CB 0.294 41.046 40.800 -0.080 0.000 0.948 202 D HN 0.134 nan 8.370 nan 0.000 0.507 203 L N 0.684 121.989 121.223 0.137 0.000 2.452 203 L HA 0.260 4.600 4.340 0.000 0.000 0.267 203 L C 0.280 177.325 176.870 0.291 0.000 1.188 203 L CA -0.465 54.496 54.840 0.202 0.000 0.821 203 L CB 0.947 43.162 42.059 0.260 0.000 1.102 203 L HN -0.099 nan 8.230 nan 0.000 0.470 204 V N -1.841 118.215 119.914 0.238 0.000 2.815 204 V HA 0.600 4.721 4.120 0.000 0.000 0.314 204 V C -0.025 176.179 176.094 0.184 0.000 1.064 204 V CA -1.077 61.377 62.300 0.256 0.000 0.952 204 V CB 1.737 33.655 31.823 0.159 0.000 1.020 204 V HN 0.609 nan 8.190 nan 0.000 0.439 205 D N 1.500 122.019 120.400 0.198 0.000 2.372 205 D HA 0.131 4.772 4.640 0.000 0.000 0.243 205 D C 0.794 177.145 176.300 0.084 0.000 1.297 205 D CA 0.165 54.231 54.000 0.110 0.000 0.958 205 D CB 0.643 41.593 40.800 0.250 0.000 1.114 205 D HN 0.732 nan 8.370 nan 0.000 0.496 206 N N -0.178 118.558 118.700 0.060 0.000 2.515 206 N HA -0.011 4.729 4.740 0.000 0.000 0.185 206 N C 0.279 175.817 175.510 0.046 0.000 1.109 206 N CA 0.566 53.635 53.050 0.032 0.000 0.903 206 N CB 0.239 38.723 38.487 -0.005 0.000 0.969 206 N HN 0.245 nan 8.380 nan 0.000 0.450 207 K N -1.151 119.297 120.400 0.080 0.000 2.506 207 K HA 0.266 4.586 4.320 0.000 0.000 0.204 207 K C 0.476 177.134 176.600 0.096 0.000 1.045 207 K CA 0.094 56.430 56.287 0.081 0.000 1.074 207 K CB 0.957 33.511 32.500 0.090 0.000 0.842 207 K HN 0.043 nan 8.250 nan 0.000 0.514 208 G N 1.482 110.345 108.800 0.105 0.000 2.162 208 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 208 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 208 G C 0.198 175.179 174.900 0.135 0.000 0.976 208 G CA 0.311 45.475 45.100 0.107 0.000 0.655 208 G HN 0.456 nan 8.290 nan 0.000 0.533 209 A N 0.060 122.992 122.820 0.186 0.000 2.327 209 A HA 0.682 5.002 4.320 0.000 0.000 0.283 209 A C 0.708 178.461 177.584 0.282 0.000 1.127 209 A CA -0.176 51.986 52.037 0.208 0.000 0.810 209 A CB 0.696 19.841 19.000 0.242 0.000 1.066 209 A HN 0.224 nan 8.150 nan 0.000 0.492 210 K N 0.962 121.442 120.400 0.134 0.000 2.127 210 K HA 0.446 4.766 4.320 0.000 0.000 0.240 210 K C 1.424 177.797 176.600 -0.379 0.000 1.024 210 K CA 0.231 56.532 56.287 0.023 0.000 0.918 210 K CB 1.030 33.533 32.500 0.005 0.000 1.108 210 K HN 0.691 nan 8.250 nan 0.000 0.485 211 A N 1.172 123.440 122.820 -0.920 0.000 1.902 211 A HA -0.196 4.124 4.320 0.000 0.000 0.217 211 A C 1.851 178.988 177.584 -0.745 0.000 1.181 211 A CA 1.920 53.054 52.037 -1.504 0.000 0.623 211 A CB -0.586 17.626 19.000 -1.314 0.000 0.818 211 A HN 0.850 nan 8.150 nan 0.000 0.443 212 E N -0.280 119.675 120.200 -0.408 0.000 2.265 212 E HA -0.221 4.129 4.350 0.000 0.000 0.196 212 E C 0.602 177.097 176.600 -0.176 0.000 0.996 212 E CA 1.254 57.516 56.400 -0.231 0.000 0.832 212 E CB -0.445 29.245 29.700 -0.016 0.000 0.756 212 E HN 0.523 nan 8.360 nan 0.000 0.491 213 D N 1.346 121.649 120.400 -0.162 0.000 2.269 213 D HA -0.080 4.560 4.640 0.000 0.000 0.208 213 D C 1.914 178.168 176.300 -0.076 0.000 0.963 213 D CA 1.329 55.283 54.000 -0.077 0.000 0.864 213 D CB 0.577 41.369 40.800 -0.013 0.000 0.936 213 D HN 0.329 nan 8.370 nan 0.000 0.505 214 V N -2.062 117.753 119.914 -0.166 0.000 3.542 214 V HA 0.492 4.612 4.120 0.000 0.000 0.296 214 V C 0.857 176.857 176.094 -0.158 0.000 1.364 214 V CA -0.498 61.730 62.300 -0.121 0.000 1.118 214 V CB -0.534 31.184 31.823 -0.175 0.000 0.972 214 V HN -0.023 nan 8.190 nan 0.000 0.430 215 A N 0.599 123.307 122.820 -0.186 0.000 2.561 215 A HA 0.327 4.647 4.320 0.000 0.000 0.234 215 A C 1.152 178.678 177.584 -0.097 0.000 1.055 215 A CA 0.435 52.371 52.037 -0.167 0.000 0.756 215 A CB 0.260 19.174 19.000 -0.143 0.000 0.986 215 A HN 0.571 nan 8.150 nan 0.000 0.505 216 L N 2.072 123.235 121.223 -0.099 0.000 2.012 216 L HA -0.076 4.264 4.340 0.000 0.000 0.210 216 L C 0.763 177.603 176.870 -0.049 0.000 1.073 216 L CA 1.852 56.651 54.840 -0.069 0.000 0.748 216 L CB -0.371 41.631 42.059 -0.095 0.000 0.891 216 L HN 0.798 nan 8.230 nan 0.000 0.431 217 N N -1.105 117.566 118.700 -0.048 0.000 2.469 217 N HA 0.140 4.880 4.740 0.000 0.000 0.286 217 N C 0.414 175.914 175.510 -0.018 0.000 1.275 217 N CA 0.003 53.035 53.050 -0.030 0.000 0.790 217 N CB 1.157 39.626 38.487 -0.030 0.000 1.446 217 N HN 0.126 nan 8.380 nan 0.000 0.501 218 E N 0.195 120.390 120.200 -0.007 0.000 2.285 218 E HA -0.134 4.216 4.350 0.000 0.000 0.194 218 E C 0.701 177.311 176.600 0.017 0.000 0.997 218 E CA 1.270 57.672 56.400 0.003 0.000 0.845 218 E CB -0.046 29.656 29.700 0.003 0.000 0.782 218 E HN 0.529 nan 8.360 nan 0.000 0.491 219 Q N 0.805 120.612 119.800 0.012 0.000 2.083 219 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 219 Q C 2.512 178.548 176.000 0.060 0.000 0.969 219 Q CA 1.470 57.289 55.803 0.027 0.000 0.838 219 Q CB -0.029 28.710 28.738 0.001 0.000 0.900 219 Q HN 0.154 nan 8.270 nan 0.000 0.436 220 V N 1.707 121.639 119.914 0.030 0.000 2.343 220 V HA -0.268 3.852 4.120 0.000 0.000 0.247 220 V C 2.353 178.522 176.094 0.125 0.000 1.051 220 V CA 1.875 64.208 62.300 0.055 0.000 1.036 220 V CB -0.534 31.274 31.823 -0.025 0.000 0.654 220 V HN 0.328 nan 8.190 nan 0.000 0.451 221 K N 0.448 120.886 120.400 0.063 0.000 2.032 221 K HA -0.269 4.051 4.320 0.000 0.000 0.209 221 K C 2.323 178.996 176.600 0.121 0.000 1.048 221 K CA 2.057 58.391 56.287 0.078 0.000 0.927 221 K CB -0.206 32.308 32.500 0.023 0.000 0.712 221 K HN 0.362 nan 8.250 nan 0.000 0.441 222 K N -0.189 120.265 120.400 0.090 0.000 2.063 222 K HA -0.197 4.123 4.320 0.000 0.000 0.208 222 K C 2.067 178.717 176.600 0.083 0.000 1.048 222 K CA 1.594 57.919 56.287 0.065 0.000 0.928 222 K CB -0.289 32.244 32.500 0.055 0.000 0.713 222 K HN 0.155 nan 8.250 nan 0.000 0.442 223 F N 0.843 120.801 119.950 0.013 0.000 2.095 223 F HA -0.224 4.303 4.527 0.000 0.000 0.298 223 F C 1.898 177.713 175.800 0.025 0.000 1.104 223 F CA 1.540 59.547 58.000 0.013 0.000 1.232 223 F CB -0.595 38.420 39.000 0.025 0.000 0.987 223 F HN 0.084 nan 8.300 nan 0.000 0.475 224 F N 0.681 120.588 119.950 -0.072 0.000 2.046 224 F HA -0.210 4.317 4.527 0.000 0.000 0.297 224 F C 1.894 177.516 175.800 -0.297 0.000 1.123 224 F CA 1.772 59.650 58.000 -0.203 0.000 1.199 224 F CB -0.959 37.969 39.000 -0.121 0.000 0.972 224 F HN -0.044 nan 8.300 nan 0.000 0.474 225 L N 0.870 121.903 121.223 -0.317 0.000 2.079 225 L HA -0.264 4.076 4.340 0.000 0.000 0.210 225 L C 2.226 178.859 176.870 -0.395 0.000 1.081 225 L CA 1.644 56.224 54.840 -0.433 0.000 0.752 225 L CB -1.419 40.528 42.059 -0.187 0.000 0.896 225 L HN 0.242 nan 8.230 nan 0.000 0.433 226 N N -0.459 118.056 118.700 -0.309 0.000 2.396 226 N HA -0.088 4.652 4.740 0.000 0.000 0.180 226 N C 0.919 176.218 175.510 -0.352 0.000 1.028 226 N CA 0.725 53.609 53.050 -0.276 0.000 0.893 226 N CB -0.027 38.338 38.487 -0.203 0.000 0.967 226 N HN 0.467 nan 8.380 nan 0.000 0.440 227 N N 0.298 118.701 118.700 -0.496 0.000 2.204 227 N HA 0.052 4.792 4.740 0.000 0.000 0.219 227 N C -0.300 174.958 175.510 -0.419 0.000 1.151 227 N CA 0.051 52.821 53.050 -0.465 0.000 0.867 227 N CB 1.617 39.729 38.487 -0.625 0.000 1.043 227 N HN 0.007 nan 8.380 nan 0.000 0.516 228 V N -1.531 118.075 119.914 -0.513 0.000 2.555 228 V HA 0.581 4.701 4.120 0.000 0.000 0.302 228 V C 0.405 176.323 176.094 -0.293 0.000 1.038 228 V CA -0.854 61.169 62.300 -0.461 0.000 0.887 228 V CB 1.715 33.041 31.823 -0.828 0.000 0.991 228 V HN -0.295 nan 8.190 nan 0.000 0.434 229 V N 4.396 124.227 119.914 -0.137 0.000 2.834 229 V HA 0.263 4.383 4.120 0.000 0.000 0.301 229 V C 0.331 176.453 176.094 0.047 0.000 1.066 229 V CA -0.296 61.970 62.300 -0.057 0.000 1.052 229 V CB 1.299 33.097 31.823 -0.042 0.000 1.021 229 V HN 1.146 nan 8.190 nan 0.000 0.480 230 D N 2.708 123.131 120.400 0.039 0.000 2.341 230 D HA 0.493 5.133 4.640 0.000 0.000 0.245 230 D C -0.086 176.227 176.300 0.022 0.000 1.106 230 D CA -0.255 53.791 54.000 0.076 0.000 0.905 230 D CB 1.912 42.733 40.800 0.035 0.000 1.202 230 D HN 0.600 nan 8.370 nan 0.000 0.426 231 A N 0.000 122.808 122.820 -0.019 0.000 2.254 231 A HA 0.000 4.320 4.320 0.000 0.000 0.244 231 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 231 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486