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 3efr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKNLIWLKE VDSTQERLKE WNVSYGTALV ADRQTKGRGG LGRKWLSQEG DATA SEQUENCE GLYFSFLLNP KEFENLLQLP LVLGLSVSEA LEEITEIPFS LKWPNDVYFQ DATA SEQUENCE EKKVSGVLRE LSKDKLIVGI GINVNQREIP EEIKDRATTL YEITGKDWDR DATA SEQUENCE KEVLLKVLKR ISENLKKFKE KSFKEFKGKI ESKMLYLGEE VKLLGEGKIT DATA SEQUENCE GKLVGLSEKG GALILTEEGI KEILSGEFSL RRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 F N 2.403 122.316 119.950 -0.061 0.000 2.652 2 F HA 0.245 4.713 4.527 -0.099 0.000 0.352 2 F C 1.206 176.952 175.800 -0.090 0.000 1.259 2 F CA 0.076 58.011 58.000 -0.109 0.000 1.249 2 F CB -0.059 38.812 39.000 -0.215 0.000 1.628 2 F HN 0.325 nan 8.300 nan 0.000 0.654 3 K N -0.855 119.570 120.400 0.043 0.000 2.585 3 K HA 0.143 4.404 4.320 -0.099 0.000 0.210 3 K C -0.596 176.013 176.600 0.016 0.000 1.294 3 K CA -0.404 55.900 56.287 0.029 0.000 1.025 3 K CB -0.391 32.129 32.500 0.033 0.000 1.076 3 K HN 0.365 nan 8.250 nan 0.000 0.613 4 N N 0.821 119.521 118.700 0.000 0.000 2.400 4 N HA 0.565 5.246 4.740 -0.099 0.000 0.288 4 N C -1.085 174.441 175.510 0.026 0.000 1.024 4 N CA -0.915 52.143 53.050 0.012 0.000 0.894 4 N CB 1.358 39.845 38.487 0.001 0.000 1.173 4 N HN -0.147 nan 8.380 nan 0.000 0.487 5 L N 1.649 122.909 121.223 0.061 0.000 2.319 5 L HA 0.569 4.850 4.340 -0.099 0.000 0.267 5 L C -0.428 176.515 176.870 0.122 0.000 1.011 5 L CA -0.839 54.057 54.840 0.093 0.000 0.818 5 L CB 1.688 43.843 42.059 0.159 0.000 1.316 5 L HN 0.693 nan 8.230 nan 0.000 0.432 6 I N 1.136 121.788 120.570 0.137 0.000 2.495 6 I HA 0.183 4.293 4.170 -0.099 0.000 0.277 6 I C -1.339 174.905 176.117 0.211 0.000 1.045 6 I CA -0.228 61.174 61.300 0.171 0.000 1.135 6 I CB 1.018 39.124 38.000 0.178 0.000 1.241 6 I HN 0.484 nan 8.210 nan 0.000 0.469 7 W N 7.906 129.251 121.300 0.075 0.000 2.283 7 W HA 0.504 5.106 4.660 -0.097 0.000 0.317 7 W C -1.492 175.075 176.519 0.078 0.000 1.042 7 W CA -0.623 56.765 57.345 0.072 0.000 1.348 7 W CB 1.161 30.645 29.460 0.040 0.000 1.216 7 W HN 0.247 nan 8.180 nan 0.000 0.404 8 L N 4.508 125.947 121.223 0.361 0.000 2.358 8 L HA 0.335 4.615 4.340 -0.099 0.000 0.268 8 L C 1.535 178.606 176.870 0.336 0.000 1.032 8 L CA -0.191 54.831 54.840 0.303 0.000 0.805 8 L CB 1.221 43.414 42.059 0.223 0.000 1.253 8 L HN 0.336 nan 8.230 nan 0.000 0.452 9 K N -0.187 120.352 120.400 0.233 0.000 2.352 9 K HA 0.191 4.452 4.320 -0.099 0.000 0.194 9 K C -0.264 176.423 176.600 0.144 0.000 1.038 9 K CA 0.407 56.814 56.287 0.199 0.000 1.023 9 K CB 0.581 33.161 32.500 0.134 0.000 0.840 9 K HN 0.643 nan 8.250 nan 0.000 0.519 10 E N 0.098 120.368 120.200 0.117 0.000 2.537 10 E HA 0.188 4.479 4.350 -0.099 0.000 0.301 10 E C -1.724 174.909 176.600 0.055 0.000 0.990 10 E CA -0.758 55.685 56.400 0.071 0.000 0.828 10 E CB 1.606 31.338 29.700 0.054 0.000 1.243 10 E HN -0.025 nan 8.360 nan 0.000 0.414 11 V N 0.931 120.851 119.914 0.010 0.000 3.188 11 V HA 0.482 4.543 4.120 -0.099 0.000 0.305 11 V C 0.597 176.655 176.094 -0.061 0.000 1.232 11 V CA -0.105 62.184 62.300 -0.018 0.000 1.043 11 V CB 1.635 33.427 31.823 -0.051 0.000 1.068 11 V HN 0.823 nan 8.190 nan 0.000 0.439 12 D N 1.256 121.614 120.400 -0.071 0.000 2.097 12 D HA 0.018 4.599 4.640 -0.099 0.000 0.195 12 D C 0.898 177.123 176.300 -0.124 0.000 0.989 12 D CA 1.954 55.902 54.000 -0.087 0.000 0.827 12 D CB -0.006 40.748 40.800 -0.077 0.000 0.966 12 D HN 1.064 nan 8.370 nan 0.000 0.456 13 S N -1.870 113.740 115.700 -0.149 0.000 2.582 13 S HA 0.291 4.701 4.470 -0.099 0.000 0.287 13 S C 0.601 175.079 174.600 -0.202 0.000 1.146 13 S CA -0.025 58.072 58.200 -0.173 0.000 0.941 13 S CB 0.971 64.073 63.200 -0.162 0.000 1.115 13 S HN 0.212 nan 8.310 nan 0.000 0.458 14 T N 2.092 116.535 114.554 -0.186 0.000 2.849 14 T HA -0.136 4.155 4.350 -0.099 0.000 0.270 14 T C 1.544 176.111 174.700 -0.221 0.000 1.066 14 T CA 1.175 63.158 62.100 -0.194 0.000 1.130 14 T CB -0.293 68.502 68.868 -0.121 0.000 0.864 14 T HN 0.591 nan 8.240 nan 0.000 0.481 15 Q N 0.767 120.444 119.800 -0.204 0.000 2.079 15 Q HA -0.046 4.235 4.340 -0.099 0.000 0.200 15 Q C 2.377 178.254 176.000 -0.206 0.000 0.974 15 Q CA 1.700 57.386 55.803 -0.194 0.000 0.840 15 Q CB -0.357 28.278 28.738 -0.171 0.000 0.898 15 Q HN 0.606 nan 8.270 nan 0.000 0.430 16 E N 0.514 120.584 120.200 -0.216 0.000 2.106 16 E HA -0.120 4.171 4.350 -0.099 0.000 0.192 16 E C 1.932 178.331 176.600 -0.334 0.000 0.984 16 E CA 0.889 57.157 56.400 -0.220 0.000 0.806 16 E CB 0.159 29.750 29.700 -0.182 0.000 0.750 16 E HN 0.083 nan 8.360 nan 0.000 0.458 17 R N 0.063 120.264 120.500 -0.498 0.000 2.073 17 R HA -0.062 4.219 4.340 -0.099 0.000 0.234 17 R C 2.466 178.250 176.300 -0.860 0.000 1.134 17 R CA 1.062 56.566 56.100 -0.994 0.000 0.952 17 R CB -0.964 28.532 30.300 -1.340 0.000 0.850 17 R HN 0.322 nan 8.270 nan 0.000 0.433 18 L N 0.776 121.723 121.223 -0.460 0.000 2.201 18 L HA -0.069 4.212 4.340 -0.099 0.000 0.212 18 L C 2.576 179.365 176.870 -0.135 0.000 1.105 18 L CA 1.008 55.724 54.840 -0.206 0.000 0.775 18 L CB -0.371 41.619 42.059 -0.115 0.000 0.913 18 L HN 0.188 nan 8.230 nan 0.000 0.440 19 K N -0.134 120.163 120.400 -0.171 0.000 2.217 19 K HA -0.136 4.125 4.320 -0.099 0.000 0.202 19 K C 1.801 178.353 176.600 -0.079 0.000 1.051 19 K CA 0.902 57.126 56.287 -0.105 0.000 0.952 19 K CB 0.332 32.766 32.500 -0.111 0.000 0.736 19 K HN 0.265 nan 8.250 nan 0.000 0.453 20 E N -0.276 119.841 120.200 -0.138 0.000 2.065 20 E HA -0.034 4.256 4.350 -0.099 0.000 0.191 20 E C 0.360 177.048 176.600 0.147 0.000 0.960 20 E CA 0.365 56.747 56.400 -0.031 0.000 0.824 20 E CB -0.124 29.528 29.700 -0.081 0.000 0.793 20 E HN 0.183 nan 8.360 nan 0.000 0.459 21 W N 2.420 123.710 121.300 -0.015 0.000 2.150 21 W HA 0.195 4.798 4.660 -0.096 0.000 0.341 21 W C 0.432 176.934 176.519 -0.027 0.000 1.276 21 W CA -0.747 56.587 57.345 -0.018 0.000 1.238 21 W CB -0.284 29.167 29.460 -0.014 0.000 1.128 21 W HN -0.097 nan 8.180 nan 0.000 0.581 22 N N 1.763 120.581 118.700 0.198 0.000 2.801 22 N HA 0.177 4.858 4.740 -0.099 0.000 0.235 22 N C -0.478 175.057 175.510 0.041 0.000 1.069 22 N CA -0.136 52.958 53.050 0.074 0.000 0.946 22 N CB 1.289 39.793 38.487 0.028 0.000 1.212 22 N HN 0.089 nan 8.380 nan 0.000 0.509 23 V N 1.235 121.173 119.914 0.040 0.000 2.973 23 V HA 0.406 4.466 4.120 -0.099 0.000 0.314 23 V C 0.348 176.371 176.094 -0.118 0.000 1.066 23 V CA -0.583 61.724 62.300 0.013 0.000 1.021 23 V CB 1.738 33.614 31.823 0.090 0.000 1.076 23 V HN 0.656 nan 8.190 nan 0.000 0.462 24 S N 4.032 119.665 115.700 -0.111 0.000 2.562 24 S HA 0.505 4.915 4.470 -0.099 0.000 0.275 24 S C -0.730 173.784 174.600 -0.143 0.000 1.281 24 S CA -0.491 57.594 58.200 -0.192 0.000 1.045 24 S CB 0.500 63.641 63.200 -0.097 0.000 0.962 24 S HN 0.485 nan 8.310 nan 0.000 0.503 25 Y N 1.363 121.670 120.300 0.012 0.000 2.788 25 Y HA 0.345 4.836 4.550 -0.099 0.000 0.341 25 Y C 1.915 177.723 175.900 -0.153 0.000 1.258 25 Y CA 1.103 59.202 58.100 -0.003 0.000 1.503 25 Y CB -0.421 38.068 38.460 0.048 0.000 1.325 25 Y HN 1.206 nan 8.280 nan 0.000 0.614 26 G N 0.690 109.384 108.800 -0.176 0.000 2.157 26 G HA2 -0.248 3.652 3.960 -0.099 0.000 0.248 26 G HA3 -0.248 3.652 3.960 -0.099 0.000 0.248 26 G C 0.020 174.575 174.900 -0.575 0.000 0.979 26 G CA 0.112 44.688 45.100 -0.874 0.000 0.650 26 G HN 1.071 nan 8.290 nan 0.000 0.529 27 T N -1.789 112.652 114.554 -0.189 0.000 2.779 27 T HA 0.826 5.117 4.350 -0.099 0.000 0.280 27 T C -0.046 174.707 174.700 0.089 0.000 0.987 27 T CA 0.407 62.476 62.100 -0.053 0.000 0.966 27 T CB 2.166 71.031 68.868 -0.004 0.000 0.933 27 T HN 1.684 nan 8.240 nan 0.000 0.442 28 A N 3.848 126.729 122.820 0.102 0.000 2.274 28 A HA 0.667 4.928 4.320 -0.099 0.000 0.309 28 A C -0.261 177.410 177.584 0.145 0.000 1.226 28 A CA -0.867 51.297 52.037 0.210 0.000 0.853 28 A CB 0.462 19.551 19.000 0.149 0.000 1.146 28 A HN 0.961 nan 8.150 nan 0.000 0.518 29 L N 4.733 126.061 121.223 0.175 0.000 2.261 29 L HA 0.544 4.825 4.340 -0.099 0.000 0.289 29 L C -0.578 176.313 176.870 0.035 0.000 1.059 29 L CA 0.109 55.013 54.840 0.108 0.000 0.816 29 L CB 0.791 42.908 42.059 0.097 0.000 1.191 29 L HN 0.406 nan 8.230 nan 0.000 0.431 30 V N 4.345 124.183 119.914 -0.127 0.000 2.612 30 V HA 0.901 4.962 4.120 -0.099 0.000 0.301 30 V C 0.232 176.119 176.094 -0.346 0.000 1.046 30 V CA -0.291 61.768 62.300 -0.403 0.000 0.946 30 V CB 1.287 32.407 31.823 -1.172 0.000 1.003 30 V HN 0.958 nan 8.190 nan 0.000 0.459 31 A N 1.700 124.386 122.820 -0.224 0.000 2.402 31 A HA 0.568 4.829 4.320 -0.099 0.000 0.291 31 A C 0.186 177.844 177.584 0.124 0.000 1.051 31 A CA -0.488 51.542 52.037 -0.013 0.000 0.716 31 A CB 1.167 20.180 19.000 0.021 0.000 1.223 31 A HN 0.737 nan 8.150 nan 0.000 0.425 32 D N 0.526 121.070 120.400 0.240 0.000 2.178 32 D HA -0.038 4.543 4.640 -0.099 0.000 0.201 32 D C 0.652 177.108 176.300 0.261 0.000 0.980 32 D CA 1.594 55.768 54.000 0.290 0.000 0.842 32 D CB 0.222 41.203 40.800 0.301 0.000 0.948 32 D HN 0.486 nan 8.370 nan 0.000 0.472 33 R N -0.332 120.267 120.500 0.165 0.000 2.673 33 R HA 0.356 4.637 4.340 -0.099 0.000 0.281 33 R C -1.386 174.885 176.300 -0.048 0.000 0.991 33 R CA -0.435 55.703 56.100 0.064 0.000 0.896 33 R CB 1.683 32.015 30.300 0.052 0.000 1.201 33 R HN -0.198 nan 8.270 nan 0.000 0.457 34 Q N 1.182 120.869 119.800 -0.189 0.000 2.303 34 Q HA 0.207 4.487 4.340 -0.099 0.000 0.267 34 Q C 0.094 175.988 176.000 -0.177 0.000 1.011 34 Q CA -0.340 55.329 55.803 -0.223 0.000 0.740 34 Q CB 2.177 30.681 28.738 -0.391 0.000 1.250 34 Q HN 0.898 nan 8.270 nan 0.000 0.458 35 T N -1.022 113.466 114.554 -0.109 0.000 2.985 35 T HA 0.017 4.308 4.350 -0.099 0.000 0.266 35 T C 0.830 175.481 174.700 -0.081 0.000 1.076 35 T CA 0.688 62.741 62.100 -0.078 0.000 1.135 35 T CB 0.133 68.973 68.868 -0.046 0.000 0.890 35 T HN 0.195 nan 8.240 nan 0.000 0.480 36 K N 1.391 121.731 120.400 -0.099 0.000 2.972 36 K HA 0.478 4.739 4.320 -0.099 0.000 0.209 36 K C 0.577 177.107 176.600 -0.117 0.000 1.128 36 K CA -0.316 55.917 56.287 -0.090 0.000 1.024 36 K CB 0.722 33.178 32.500 -0.074 0.000 0.754 36 K HN 0.398 nan 8.250 nan 0.000 0.454 37 G N 1.522 110.226 108.800 -0.161 0.000 2.559 37 G HA2 0.146 4.047 3.960 -0.099 0.000 0.235 37 G HA3 0.146 4.047 3.960 -0.099 0.000 0.235 37 G C -0.295 174.531 174.900 -0.123 0.000 1.266 37 G CA -0.306 44.677 45.100 -0.194 0.000 0.847 37 G HN 0.420 nan 8.290 nan 0.000 0.583 38 R N 0.346 120.778 120.500 -0.114 0.000 2.651 38 R HA 0.774 5.054 4.340 -0.099 0.000 0.278 38 R C -0.108 176.162 176.300 -0.050 0.000 1.010 38 R CA -0.365 55.695 56.100 -0.067 0.000 0.896 38 R CB 1.674 31.932 30.300 -0.071 0.000 1.211 38 R HN 1.903 nan 8.270 nan 0.000 0.456 39 G N 0.266 109.060 108.800 -0.010 0.000 2.515 39 G HA2 0.355 4.255 3.960 -0.099 0.000 0.686 39 G HA3 0.355 4.255 3.960 -0.099 0.000 0.686 39 G C 0.391 175.337 174.900 0.075 0.000 1.274 39 G CA -0.221 44.883 45.100 0.006 0.000 0.874 39 G HN 1.504 nan 8.290 nan 0.000 0.631 40 G N -0.580 108.262 108.800 0.069 0.000 2.651 40 G HA2 -0.190 3.711 3.960 -0.099 0.000 0.315 40 G HA3 -0.190 3.711 3.960 -0.099 0.000 0.315 40 G C 1.289 176.252 174.900 0.104 0.000 1.258 40 G CA 1.112 46.278 45.100 0.110 0.000 1.002 40 G HN 1.714 nan 8.290 nan 0.000 0.551 41 L N 2.858 124.167 121.223 0.143 0.000 2.675 41 L HA 0.462 4.743 4.340 -0.099 0.000 0.239 41 L C 1.514 178.346 176.870 -0.062 0.000 1.151 41 L CA 0.667 55.400 54.840 -0.178 0.000 0.905 41 L CB -1.287 40.229 42.059 -0.905 0.000 1.057 41 L HN 1.734 nan 8.230 nan 0.000 0.435 42 G N 0.236 109.166 108.800 0.216 0.000 2.541 42 G HA2 -0.198 3.703 3.960 -0.099 0.000 0.686 42 G HA3 -0.198 3.703 3.960 -0.099 0.000 0.686 42 G C 0.109 175.174 174.900 0.276 0.000 1.286 42 G CA -0.077 45.139 45.100 0.194 0.000 0.894 42 G HN 0.148 nan 8.290 nan 0.000 0.575 43 R N 0.211 120.786 120.500 0.126 0.000 2.093 43 R HA 0.131 4.412 4.340 -0.099 0.000 0.224 43 R C 2.448 178.776 176.300 0.048 0.000 1.101 43 R CA 1.503 57.627 56.100 0.041 0.000 0.979 43 R CB -0.343 29.957 30.300 -0.001 0.000 0.877 43 R HN 0.526 nan 8.270 nan 0.000 0.441 44 K N 0.301 120.767 120.400 0.110 0.000 2.032 44 K HA -0.171 4.089 4.320 -0.099 0.000 0.209 44 K C 1.869 178.562 176.600 0.156 0.000 1.048 44 K CA 1.772 58.122 56.287 0.105 0.000 0.927 44 K CB -0.301 32.263 32.500 0.107 0.000 0.712 44 K HN 0.491 nan 8.250 nan 0.000 0.441 45 W N 0.933 122.216 121.300 -0.028 0.000 3.003 45 W HA 0.044 4.644 4.660 -0.100 0.000 0.257 45 W C 0.757 177.265 176.519 -0.019 0.000 1.308 45 W CA 0.136 57.481 57.345 0.000 0.000 1.529 45 W CB -0.587 28.886 29.460 0.023 0.000 1.115 45 W HN -0.080 nan 8.180 nan 0.000 0.659 46 L N 2.506 123.417 121.223 -0.520 0.000 2.610 46 L HA -0.046 4.235 4.340 -0.099 0.000 0.232 46 L C 2.025 178.437 176.870 -0.764 0.000 1.149 46 L CA 1.249 55.564 54.840 -0.876 0.000 0.872 46 L CB -0.411 41.263 42.059 -0.640 0.000 0.992 46 L HN 0.036 nan 8.230 nan 0.000 0.447 47 S N -2.953 112.538 115.700 -0.349 0.000 2.554 47 S HA 0.138 4.549 4.470 -0.099 0.000 0.226 47 S C 0.676 175.235 174.600 -0.068 0.000 0.980 47 S CA -0.521 57.554 58.200 -0.208 0.000 0.939 47 S CB 0.168 63.303 63.200 -0.109 0.000 0.832 47 S HN 0.281 nan 8.310 nan 0.000 0.486 48 Q N 1.530 121.315 119.800 -0.025 0.000 2.340 48 Q HA 0.246 4.526 4.340 -0.099 0.000 0.249 48 Q C -0.744 175.340 176.000 0.141 0.000 0.957 48 Q CA 0.058 55.908 55.803 0.079 0.000 0.882 48 Q CB 0.715 29.523 28.738 0.117 0.000 1.235 48 Q HN 0.443 nan 8.270 nan 0.000 0.439 49 E N -0.232 120.028 120.200 0.100 0.000 2.331 49 E HA 0.391 4.682 4.350 -0.099 0.000 0.272 49 E C 0.705 177.340 176.600 0.058 0.000 1.036 49 E CA 0.535 56.990 56.400 0.091 0.000 0.864 49 E CB 0.841 30.577 29.700 0.060 0.000 1.035 49 E HN 0.847 nan 8.360 nan 0.000 0.408 50 G N 1.485 110.304 108.800 0.032 0.000 2.278 50 G HA2 -0.180 3.721 3.960 -0.099 0.000 0.210 50 G HA3 -0.180 3.721 3.960 -0.099 0.000 0.210 50 G C 0.621 175.471 174.900 -0.084 0.000 1.000 50 G CA -0.372 44.725 45.100 -0.005 0.000 0.635 50 G HN 0.846 nan 8.290 nan 0.000 0.495 51 G N -0.269 108.406 108.800 -0.208 0.000 2.507 51 G HA2 0.607 4.507 3.960 -0.099 0.000 0.271 51 G HA3 0.607 4.507 3.960 -0.099 0.000 0.271 51 G C -0.492 173.854 174.900 -0.924 0.000 1.189 51 G CA -0.267 44.468 45.100 -0.609 0.000 0.859 51 G HN 0.906 nan 8.290 nan 0.000 0.542 52 L N 1.768 122.510 121.223 -0.801 0.000 2.283 52 L HA 0.488 4.769 4.340 -0.099 0.000 0.281 52 L C -1.249 175.334 176.870 -0.479 0.000 1.033 52 L CA -1.168 53.373 54.840 -0.499 0.000 0.848 52 L CB -0.095 41.870 42.059 -0.157 0.000 1.226 52 L HN 0.457 nan 8.230 nan 0.000 0.429 53 Y N 6.253 126.529 120.300 -0.040 0.000 2.328 53 Y HA 0.644 5.135 4.550 -0.099 0.000 0.337 53 Y C -0.234 175.656 175.900 -0.018 0.000 0.966 53 Y CA -0.929 57.110 58.100 -0.103 0.000 1.136 53 Y CB 0.929 39.287 38.460 -0.170 0.000 1.170 53 Y HN 0.532 nan 8.280 nan 0.000 0.470 54 F N -0.889 119.028 119.950 -0.055 0.000 2.668 54 F HA 0.896 5.366 4.527 -0.096 0.000 0.309 54 F C -1.097 174.686 175.800 -0.029 0.000 1.117 54 F CA -1.073 56.880 58.000 -0.079 0.000 0.951 54 F CB 1.594 40.527 39.000 -0.112 0.000 1.323 54 F HN 0.242 nan 8.300 nan 0.000 0.451 55 S N 0.884 116.645 115.700 0.101 0.000 2.627 55 S HA 0.881 5.292 4.470 -0.099 0.000 0.283 55 S C -1.539 173.193 174.600 0.221 0.000 1.127 55 S CA -0.749 57.423 58.200 -0.047 0.000 0.863 55 S CB 2.217 65.325 63.200 -0.153 0.000 1.121 55 S HN 0.941 nan 8.310 nan 0.000 0.479 56 F N -0.515 119.492 119.950 0.096 0.000 2.678 56 F HA 0.652 5.121 4.527 -0.096 0.000 0.308 56 F C -1.862 174.019 175.800 0.136 0.000 1.118 56 F CA -1.345 56.743 58.000 0.146 0.000 0.959 56 F CB 0.666 39.825 39.000 0.265 0.000 1.305 56 F HN 0.278 nan 8.300 nan 0.000 0.443 57 L N 3.823 125.267 121.223 0.369 0.000 2.292 57 L HA 0.550 4.831 4.340 -0.099 0.000 0.284 57 L C -0.334 176.877 176.870 0.568 0.000 1.065 57 L CA -0.431 54.635 54.840 0.376 0.000 0.806 57 L CB 1.330 43.593 42.059 0.341 0.000 1.175 57 L HN 0.723 nan 8.230 nan 0.000 0.431 58 L N 2.704 124.143 121.223 0.361 0.000 2.303 58 L HA 0.422 4.703 4.340 -0.099 0.000 0.266 58 L C 0.228 176.997 176.870 -0.167 0.000 1.011 58 L CA -0.757 54.187 54.840 0.172 0.000 0.818 58 L CB 2.150 44.309 42.059 0.167 0.000 1.326 58 L HN 0.561 nan 8.230 nan 0.000 0.435 59 N N 1.154 119.596 118.700 -0.430 0.000 2.411 59 N HA 0.141 4.821 4.740 -0.099 0.000 0.259 59 N C -1.895 173.596 175.510 -0.032 0.000 1.103 59 N CA -1.282 51.489 53.050 -0.464 0.000 0.954 59 N CB 1.349 39.536 38.487 -0.500 0.000 1.085 59 N HN 0.287 nan 8.380 nan 0.000 0.485 60 P HA -0.178 nan 4.420 nan 0.000 0.216 60 P C 0.268 177.586 177.300 0.030 0.000 1.150 60 P CA 1.419 64.556 63.100 0.062 0.000 0.837 60 P CB 0.220 31.957 31.700 0.062 0.000 0.786 61 K N -0.727 119.669 120.400 -0.007 0.000 2.515 61 K HA -0.118 4.142 4.320 -0.099 0.000 0.196 61 K C 1.759 178.303 176.600 -0.093 0.000 1.038 61 K CA 0.838 57.105 56.287 -0.034 0.000 0.967 61 K CB -0.051 32.434 32.500 -0.026 0.000 0.780 61 K HN 0.251 nan 8.250 nan 0.000 0.483 62 E N -0.694 119.421 120.200 -0.141 0.000 2.453 62 E HA 0.102 4.393 4.350 -0.099 0.000 0.211 62 E C -0.657 175.588 176.600 -0.593 0.000 0.897 62 E CA -0.105 56.080 56.400 -0.359 0.000 1.063 62 E CB 0.602 30.045 29.700 -0.428 0.000 1.080 62 E HN 0.045 nan 8.360 nan 0.000 0.512 63 F N 1.192 121.132 119.950 -0.018 0.000 2.564 63 F HA 0.307 4.774 4.527 -0.099 0.000 0.361 63 F C 0.887 176.705 175.800 0.031 0.000 1.161 63 F CA -0.646 57.372 58.000 0.029 0.000 1.198 63 F CB 1.311 40.369 39.000 0.096 0.000 1.424 63 F HN -0.110 nan 8.300 nan 0.000 0.517 64 E N 0.562 120.828 120.200 0.109 0.000 2.112 64 E HA -0.104 4.186 4.350 -0.099 0.000 0.190 64 E C 0.543 177.198 176.600 0.091 0.000 0.979 64 E CA 0.565 57.008 56.400 0.072 0.000 0.814 64 E CB 0.062 29.771 29.700 0.016 0.000 0.762 64 E HN 0.433 nan 8.360 nan 0.000 0.460 65 N N 1.350 120.127 118.700 0.128 0.000 2.406 65 N HA 0.005 4.686 4.740 -0.099 0.000 0.251 65 N C -0.428 175.140 175.510 0.096 0.000 1.069 65 N CA -0.136 52.977 53.050 0.103 0.000 0.947 65 N CB 0.506 39.057 38.487 0.108 0.000 1.111 65 N HN -0.092 nan 8.380 nan 0.000 0.497 66 L N 4.739 125.985 121.223 0.039 0.000 2.805 66 L HA 0.128 4.409 4.340 -0.099 0.000 0.237 66 L C 1.030 177.865 176.870 -0.057 0.000 1.252 66 L CA 0.309 55.146 54.840 -0.004 0.000 1.064 66 L CB -0.341 41.712 42.059 -0.010 0.000 1.361 66 L HN 0.620 nan 8.230 nan 0.000 0.474 67 L N -1.865 119.317 121.223 -0.069 0.000 2.663 67 L HA 0.167 4.448 4.340 -0.099 0.000 0.218 67 L C 1.981 178.732 176.870 -0.198 0.000 1.043 67 L CA 1.098 55.861 54.840 -0.129 0.000 0.876 67 L CB 0.053 42.071 42.059 -0.069 0.000 1.263 67 L HN 0.231 nan 8.230 nan 0.000 0.486 68 Q N -0.324 119.342 119.800 -0.223 0.000 2.137 68 Q HA -0.095 4.186 4.340 -0.099 0.000 0.198 68 Q C 2.039 177.856 176.000 -0.305 0.000 0.960 68 Q CA 1.548 57.112 55.803 -0.399 0.000 0.847 68 Q CB -0.232 28.204 28.738 -0.503 0.000 0.915 68 Q HN 0.425 nan 8.270 nan 0.000 0.448 69 L N 1.692 122.806 121.223 -0.183 0.000 1.990 69 L HA -0.143 4.138 4.340 -0.099 0.000 0.213 69 L C -0.966 175.760 176.870 -0.241 0.000 1.072 69 L CA 2.157 56.875 54.840 -0.204 0.000 0.755 69 L CB -1.202 40.836 42.059 -0.035 0.000 0.889 69 L HN 0.064 nan 8.230 nan 0.000 0.432 70 P HA -0.143 nan 4.420 nan 0.000 0.218 70 P C 2.143 179.329 177.300 -0.190 0.000 1.149 70 P CA 1.448 64.430 63.100 -0.197 0.000 0.817 70 P CB -0.028 31.544 31.700 -0.213 0.000 0.785 71 L N -1.409 119.705 121.223 -0.181 0.000 2.056 71 L HA -0.116 4.165 4.340 -0.099 0.000 0.207 71 L C 2.338 179.129 176.870 -0.132 0.000 1.078 71 L CA 1.171 55.955 54.840 -0.094 0.000 0.749 71 L CB -0.949 41.142 42.059 0.053 0.000 0.901 71 L HN -0.147 nan 8.230 nan 0.000 0.433 72 V N 0.029 119.780 119.914 -0.272 0.000 2.358 72 V HA -0.263 3.798 4.120 -0.099 0.000 0.246 72 V C 2.354 178.235 176.094 -0.356 0.000 1.047 72 V CA 1.478 63.484 62.300 -0.490 0.000 1.035 72 V CB -0.336 30.956 31.823 -0.884 0.000 0.658 72 V HN 0.335 nan 8.190 nan 0.000 0.452 73 L N 0.367 121.426 121.223 -0.274 0.000 2.056 73 L HA -0.062 4.219 4.340 -0.099 0.000 0.207 73 L C 2.689 179.479 176.870 -0.133 0.000 1.078 73 L CA 1.766 56.497 54.840 -0.182 0.000 0.749 73 L CB -1.218 40.762 42.059 -0.132 0.000 0.901 73 L HN 0.464 nan 8.230 nan 0.000 0.433 74 G N 0.113 108.840 108.800 -0.122 0.000 2.418 74 G HA2 -0.247 3.654 3.960 -0.099 0.000 0.217 74 G HA3 -0.247 3.654 3.960 -0.099 0.000 0.217 74 G C 1.580 176.439 174.900 -0.068 0.000 1.158 74 G CA 0.381 45.432 45.100 -0.081 0.000 0.771 74 G HN 0.225 nan 8.290 nan 0.000 0.545 75 L N 1.049 122.224 121.223 -0.081 0.000 2.083 75 L HA -0.041 4.239 4.340 -0.099 0.000 0.209 75 L C 2.602 179.436 176.870 -0.060 0.000 1.083 75 L CA 2.163 56.973 54.840 -0.051 0.000 0.752 75 L CB -0.753 41.273 42.059 -0.054 0.000 0.899 75 L HN 0.221 nan 8.230 nan 0.000 0.433 76 S N -0.475 115.162 115.700 -0.105 0.000 2.368 76 S HA -0.119 4.292 4.470 -0.099 0.000 0.224 76 S C 2.026 176.573 174.600 -0.089 0.000 1.029 76 S CA 1.190 59.331 58.200 -0.100 0.000 0.988 76 S CB -0.205 62.907 63.200 -0.147 0.000 0.838 76 S HN 0.348 nan 8.310 nan 0.000 0.462 77 V N 2.525 122.385 119.914 -0.088 0.000 2.343 77 V HA -0.172 3.889 4.120 -0.099 0.000 0.247 77 V C 2.752 178.753 176.094 -0.156 0.000 1.051 77 V CA 1.981 64.222 62.300 -0.098 0.000 1.036 77 V CB -1.048 30.726 31.823 -0.083 0.000 0.654 77 V HN 0.699 nan 8.190 nan 0.000 0.451 78 S N -0.155 115.466 115.700 -0.133 0.000 2.368 78 S HA -0.236 4.174 4.470 -0.099 0.000 0.224 78 S C 1.831 176.381 174.600 -0.084 0.000 1.029 78 S CA 1.602 59.711 58.200 -0.152 0.000 0.988 78 S CB -0.521 62.671 63.200 -0.013 0.000 0.838 78 S HN 0.686 nan 8.310 nan 0.000 0.462 79 E N 1.702 121.879 120.200 -0.039 0.000 2.085 79 E HA -0.096 4.195 4.350 -0.099 0.000 0.194 79 E C 2.431 179.010 176.600 -0.035 0.000 0.994 79 E CA 1.147 57.541 56.400 -0.009 0.000 0.801 79 E CB -0.439 29.260 29.700 -0.001 0.000 0.743 79 E HN 0.737 nan 8.360 nan 0.000 0.453 80 A N 1.005 123.779 122.820 -0.077 0.000 1.898 80 A HA -0.137 4.124 4.320 -0.099 0.000 0.216 80 A C 2.174 179.681 177.584 -0.128 0.000 1.181 80 A CA 0.968 52.950 52.037 -0.091 0.000 0.620 80 A CB -0.557 18.381 19.000 -0.103 0.000 0.819 80 A HN 0.126 nan 8.150 nan 0.000 0.442 81 L N -0.766 120.329 121.223 -0.213 0.000 2.093 81 L HA -0.184 4.097 4.340 -0.099 0.000 0.208 81 L C 2.534 179.358 176.870 -0.077 0.000 1.085 81 L CA 1.519 56.175 54.840 -0.308 0.000 0.755 81 L CB -0.619 41.003 42.059 -0.728 0.000 0.904 81 L HN 0.472 nan 8.230 nan 0.000 0.435 82 E N -0.014 120.219 120.200 0.056 0.000 2.072 82 E HA -0.253 4.038 4.350 -0.099 0.000 0.191 82 E C 2.054 178.696 176.600 0.070 0.000 0.985 82 E CA 1.009 57.519 56.400 0.184 0.000 0.801 82 E CB -0.009 29.811 29.700 0.200 0.000 0.750 82 E HN 0.446 nan 8.360 nan 0.000 0.452 83 E N 0.859 121.073 120.200 0.023 0.000 2.110 83 E HA -0.197 4.094 4.350 -0.099 0.000 0.193 83 E C 1.978 178.583 176.600 0.007 0.000 0.988 83 E CA 0.876 57.285 56.400 0.015 0.000 0.804 83 E CB 0.061 29.763 29.700 0.002 0.000 0.745 83 E HN 0.236 nan 8.360 nan 0.000 0.458 84 I N 0.456 121.000 120.570 -0.043 0.000 2.206 84 I HA -0.185 3.925 4.170 -0.099 0.000 0.239 84 I C 2.751 178.817 176.117 -0.085 0.000 1.078 84 I CA 1.620 62.878 61.300 -0.070 0.000 1.367 84 I CB -0.348 37.535 38.000 -0.195 0.000 1.078 84 I HN 0.246 nan 8.210 nan 0.000 0.413 85 T N -2.718 111.705 114.554 -0.220 0.000 3.067 85 T HA 0.041 4.331 4.350 -0.099 0.000 0.257 85 T C 0.747 175.476 174.700 0.049 0.000 1.105 85 T CA 0.185 62.181 62.100 -0.174 0.000 1.104 85 T CB -0.129 68.553 68.868 -0.311 0.000 0.925 85 T HN 0.425 nan 8.240 nan 0.000 0.498 86 E N 0.874 121.104 120.200 0.050 0.000 2.637 86 E HA -0.126 4.164 4.350 -0.099 0.000 0.265 86 E C -0.650 175.970 176.600 0.033 0.000 1.073 86 E CA 0.216 56.651 56.400 0.059 0.000 0.778 86 E CB -1.448 28.293 29.700 0.068 0.000 1.362 86 E HN 0.541 nan 8.360 nan 0.000 0.413 87 I N 0.508 121.083 120.570 0.008 0.000 2.412 87 I HA 0.320 4.431 4.170 -0.099 0.000 0.296 87 I C -2.164 173.827 176.117 -0.210 0.000 0.987 87 I CA -2.505 58.708 61.300 -0.144 0.000 1.180 87 I CB 0.956 38.729 38.000 -0.378 0.000 1.340 87 I HN -0.251 nan 8.210 nan 0.000 0.455 88 P HA 0.304 nan 4.420 nan 0.000 0.276 88 P C -1.064 176.106 177.300 -0.216 0.000 1.235 88 P CA 0.231 63.287 63.100 -0.073 0.000 0.772 88 P CB 0.294 31.981 31.700 -0.023 0.000 0.871 89 F N 0.330 120.363 119.950 0.138 0.000 2.561 89 F HA 0.500 4.967 4.527 -0.100 0.000 0.321 89 F C 0.737 176.585 175.800 0.079 0.000 1.065 89 F CA -0.384 57.707 58.000 0.153 0.000 0.934 89 F CB 1.785 40.856 39.000 0.119 0.000 1.215 89 F HN 0.105 nan 8.300 nan 0.000 0.471 90 S N 1.634 117.494 115.700 0.267 0.000 2.621 90 S HA 0.700 5.110 4.470 -0.099 0.000 0.302 90 S C -0.906 173.781 174.600 0.145 0.000 1.093 90 S CA -0.768 57.510 58.200 0.129 0.000 1.017 90 S CB 1.405 64.613 63.200 0.014 0.000 1.077 90 S HN 0.367 nan 8.310 nan 0.000 0.517 91 L N 2.148 123.415 121.223 0.074 0.000 2.296 91 L HA 0.503 4.784 4.340 -0.099 0.000 0.286 91 L C 0.113 176.991 176.870 0.013 0.000 1.023 91 L CA -0.447 54.437 54.840 0.074 0.000 0.812 91 L CB 1.094 43.195 42.059 0.070 0.000 1.223 91 L HN 0.430 nan 8.230 nan 0.000 0.421 92 K N 3.357 123.765 120.400 0.014 0.000 2.264 92 K HA 0.127 4.388 4.320 -0.099 0.000 0.277 92 K C -0.700 175.952 176.600 0.086 0.000 1.067 92 K CA -0.722 55.518 56.287 -0.078 0.000 0.900 92 K CB 0.814 33.101 32.500 -0.355 0.000 1.124 92 K HN 0.456 nan 8.250 nan 0.000 0.469 93 W N 7.358 128.637 121.300 -0.035 0.000 2.391 93 W HA -0.032 4.560 4.660 -0.113 0.000 0.339 93 W C -1.903 174.634 176.519 0.029 0.000 1.252 93 W CA -0.789 56.561 57.345 0.008 0.000 1.304 93 W CB 0.810 30.278 29.460 0.013 0.000 1.179 93 W HN 0.527 nan 8.180 nan 0.000 0.567 94 P HA 0.094 nan 4.420 nan 0.000 0.282 94 P C -0.207 176.820 177.300 -0.455 0.000 1.373 94 P CA 0.474 62.925 63.100 -1.082 0.000 1.001 94 P CB 0.603 31.262 31.700 -1.735 0.000 1.489 95 N N -2.538 116.028 118.700 -0.223 0.000 2.121 95 N HA 0.023 4.704 4.740 -0.099 0.000 0.254 95 N C -0.200 175.292 175.510 -0.030 0.000 1.140 95 N CA 0.236 53.205 53.050 -0.135 0.000 0.785 95 N CB -0.532 37.864 38.487 -0.151 0.000 1.564 95 N HN -0.214 nan 8.380 nan 0.000 0.536 96 D N 1.634 122.064 120.400 0.051 0.000 2.414 96 D HA 0.196 4.776 4.640 -0.099 0.000 0.242 96 D C -0.209 176.215 176.300 0.206 0.000 1.129 96 D CA 0.066 54.163 54.000 0.161 0.000 0.885 96 D CB 2.012 43.033 40.800 0.367 0.000 1.198 96 D HN -0.078 nan 8.370 nan 0.000 0.437 97 V N 2.920 122.925 119.914 0.152 0.000 2.394 97 V HA 0.213 4.274 4.120 -0.099 0.000 0.282 97 V C -0.653 175.570 176.094 0.215 0.000 1.031 97 V CA -0.493 61.900 62.300 0.154 0.000 0.881 97 V CB 0.448 32.270 31.823 -0.001 0.000 0.982 97 V HN 0.370 nan 8.190 nan 0.000 0.451 98 Y N 3.790 124.169 120.300 0.132 0.000 2.485 98 Y HA 0.551 5.041 4.550 -0.101 0.000 0.345 98 Y C -0.460 175.637 175.900 0.328 0.000 0.998 98 Y CA -1.163 57.039 58.100 0.170 0.000 1.059 98 Y CB 2.059 40.540 38.460 0.034 0.000 1.234 98 Y HN 0.604 nan 8.280 nan 0.000 0.461 99 F N 4.619 124.733 119.950 0.273 0.000 2.325 99 F HA 0.374 4.841 4.527 -0.099 0.000 0.369 99 F C 0.255 176.118 175.800 0.106 0.000 1.095 99 F CA -0.518 57.569 58.000 0.145 0.000 1.082 99 F CB -0.179 38.863 39.000 0.070 0.000 1.289 99 F HN 0.841 nan 8.300 nan 0.000 0.462 100 Q N 2.084 121.643 119.800 -0.402 0.000 1.748 100 Q HA -0.315 3.965 4.340 -0.099 0.000 0.350 100 Q C 1.260 177.261 176.000 0.001 0.000 0.773 100 Q CA 1.806 57.426 55.803 -0.305 0.000 0.909 100 Q CB -0.925 27.530 28.738 -0.472 0.000 3.006 100 Q HN 0.763 nan 8.270 nan 0.000 0.690 101 E N 1.806 122.047 120.200 0.068 0.000 2.385 101 E HA 0.093 4.384 4.350 -0.099 0.000 0.194 101 E C -0.092 176.721 176.600 0.356 0.000 1.013 101 E CA 0.809 57.331 56.400 0.204 0.000 0.866 101 E CB 0.300 30.085 29.700 0.142 0.000 0.832 101 E HN 0.314 nan 8.360 nan 0.000 0.500 102 K N 1.354 121.913 120.400 0.266 0.000 2.203 102 K HA 0.352 4.612 4.320 -0.099 0.000 0.251 102 K C -0.321 176.116 176.600 -0.272 0.000 0.944 102 K CA -0.791 55.554 56.287 0.096 0.000 0.829 102 K CB 2.417 34.967 32.500 0.084 0.000 1.125 102 K HN -0.136 nan 8.250 nan 0.000 0.430 103 K N 1.156 121.113 120.400 -0.738 0.000 2.185 103 K HA 0.142 4.403 4.320 -0.099 0.000 0.271 103 K C 0.166 176.590 176.600 -0.292 0.000 1.013 103 K CA -0.229 55.437 56.287 -1.036 0.000 0.943 103 K CB 0.906 32.850 32.500 -0.927 0.000 0.998 103 K HN 0.365 nan 8.250 nan 0.000 0.468 104 V N 1.035 120.859 119.914 -0.149 0.000 3.484 104 V HA 0.125 4.186 4.120 -0.099 0.000 0.252 104 V C 0.117 176.222 176.094 0.019 0.000 1.282 104 V CA 0.086 62.396 62.300 0.018 0.000 1.104 104 V CB 0.983 32.850 31.823 0.074 0.000 0.868 104 V HN 0.782 nan 8.190 nan 0.000 0.457 105 S N -0.889 114.802 115.700 -0.014 0.000 2.570 105 S HA 0.763 5.174 4.470 -0.099 0.000 0.270 105 S C -0.802 173.809 174.600 0.018 0.000 1.149 105 S CA 0.127 58.328 58.200 0.001 0.000 0.837 105 S CB 1.933 65.096 63.200 -0.062 0.000 1.124 105 S HN 0.504 nan 8.310 nan 0.000 0.465 106 G N 1.121 109.931 108.800 0.017 0.000 2.682 106 G HA2 0.605 4.506 3.960 -0.099 0.000 0.300 106 G HA3 0.605 4.506 3.960 -0.099 0.000 0.300 106 G C -1.729 173.136 174.900 -0.059 0.000 1.391 106 G CA -0.418 44.687 45.100 0.009 0.000 0.990 106 G HN 0.786 nan 8.290 nan 0.000 0.501 107 V N 2.519 122.385 119.914 -0.080 0.000 2.370 107 V HA 0.521 4.581 4.120 -0.099 0.000 0.283 107 V C -0.376 175.632 176.094 -0.143 0.000 1.023 107 V CA -0.697 61.523 62.300 -0.134 0.000 0.857 107 V CB 1.144 32.887 31.823 -0.135 0.000 0.985 107 V HN 0.690 nan 8.190 nan 0.000 0.443 108 L N 6.921 128.038 121.223 -0.176 0.000 2.334 108 L HA 0.837 5.118 4.340 -0.099 0.000 0.276 108 L C -0.246 176.506 176.870 -0.198 0.000 1.014 108 L CA -0.302 54.440 54.840 -0.164 0.000 0.815 108 L CB 1.719 43.688 42.059 -0.149 0.000 1.268 108 L HN 0.794 nan 8.230 nan 0.000 0.428 109 R N 2.824 123.226 120.500 -0.163 0.000 2.515 109 R HA 0.706 4.987 4.340 -0.099 0.000 0.291 109 R C -1.286 174.943 176.300 -0.118 0.000 1.046 109 R CA -0.724 55.279 56.100 -0.162 0.000 0.914 109 R CB 1.462 31.672 30.300 -0.151 0.000 1.191 109 R HN 0.588 nan 8.270 nan 0.000 0.435 110 E N 2.819 122.951 120.200 -0.113 0.000 2.281 110 E HA 0.557 4.848 4.350 -0.099 0.000 0.262 110 E C -0.936 175.630 176.600 -0.056 0.000 0.933 110 E CA -1.236 55.116 56.400 -0.080 0.000 0.809 110 E CB 2.039 31.688 29.700 -0.085 0.000 1.242 110 E HN 0.274 nan 8.360 nan 0.000 0.418 111 L N 0.847 122.048 121.223 -0.036 0.000 2.381 111 L HA 0.587 4.867 4.340 -0.099 0.000 0.268 111 L C -0.818 176.045 176.870 -0.012 0.000 0.997 111 L CA -0.522 54.309 54.840 -0.014 0.000 0.818 111 L CB 2.049 44.106 42.059 -0.003 0.000 1.310 111 L HN 0.622 nan 8.230 nan 0.000 0.416 112 S N 0.829 116.530 115.700 0.001 0.000 2.626 112 S HA 0.650 5.061 4.470 -0.099 0.000 0.275 112 S C -0.313 174.297 174.600 0.016 0.000 1.175 112 S CA -0.972 57.228 58.200 0.001 0.000 0.982 112 S CB 2.085 65.278 63.200 -0.012 0.000 1.093 112 S HN 0.579 nan 8.310 nan 0.000 0.472 113 K N 1.731 122.141 120.400 0.016 0.000 1.902 113 K HA -0.239 4.022 4.320 -0.099 0.000 0.144 113 K C -0.230 176.392 176.600 0.038 0.000 0.912 113 K CA 2.482 58.784 56.287 0.025 0.000 0.315 113 K CB -1.785 30.730 32.500 0.026 0.000 0.723 113 K HN 1.028 nan 8.250 nan 0.000 0.785 114 D N 1.820 122.252 120.400 0.054 0.000 3.008 114 D HA 0.344 4.925 4.640 -0.099 0.000 0.312 114 D C -0.499 175.873 176.300 0.120 0.000 1.361 114 D CA -0.268 53.780 54.000 0.080 0.000 0.858 114 D CB 0.238 41.090 40.800 0.086 0.000 1.098 114 D HN 0.181 nan 8.370 nan 0.000 0.482 115 K N 0.306 120.763 120.400 0.096 0.000 2.371 115 K HA 0.534 4.794 4.320 -0.099 0.000 0.251 115 K C -1.432 175.218 176.600 0.083 0.000 0.934 115 K CA -1.222 55.136 56.287 0.119 0.000 0.798 115 K CB 2.509 35.053 32.500 0.073 0.000 1.204 115 K HN -0.010 nan 8.250 nan 0.000 0.427 116 L N 4.683 125.967 121.223 0.102 0.000 2.384 116 L HA 0.357 4.637 4.340 -0.099 0.000 0.261 116 L C -1.210 175.647 176.870 -0.021 0.000 1.024 116 L CA -0.555 54.307 54.840 0.037 0.000 0.899 116 L CB 0.695 42.787 42.059 0.055 0.000 1.243 116 L HN 0.512 nan 8.230 nan 0.000 0.449 117 I N 5.186 125.713 120.570 -0.071 0.000 2.363 117 I HA 0.204 4.314 4.170 -0.099 0.000 0.292 117 I C 0.070 176.028 176.117 -0.263 0.000 1.075 117 I CA -0.288 60.924 61.300 -0.147 0.000 1.333 117 I CB 0.812 38.736 38.000 -0.128 0.000 1.415 117 I HN 0.118 nan 8.210 nan 0.000 0.502 118 V N 6.170 125.801 119.914 -0.471 0.000 2.350 118 V HA 0.608 4.669 4.120 -0.099 0.000 0.276 118 V C 0.772 176.476 176.094 -0.649 0.000 1.028 118 V CA -0.456 61.460 62.300 -0.640 0.000 0.860 118 V CB 1.393 32.594 31.823 -1.036 0.000 0.990 118 V HN 0.920 nan 8.190 nan 0.000 0.453 119 G N 5.289 113.822 108.800 -0.444 0.000 2.416 119 G HA2 0.756 4.657 3.960 -0.099 0.000 0.324 119 G HA3 0.756 4.657 3.960 -0.099 0.000 0.324 119 G C -0.965 173.677 174.900 -0.430 0.000 1.194 119 G CA -0.455 44.397 45.100 -0.413 0.000 0.922 119 G HN 0.601 nan 8.290 nan 0.000 0.467 120 I N 1.699 121.889 120.570 -0.633 0.000 2.466 120 I HA 0.494 4.605 4.170 -0.099 0.000 0.289 120 I C 0.371 176.205 176.117 -0.471 0.000 1.026 120 I CA -0.859 60.093 61.300 -0.580 0.000 1.078 120 I CB 2.542 40.110 38.000 -0.720 0.000 1.249 120 I HN 0.565 nan 8.210 nan 0.000 0.429 121 G N 7.241 115.920 108.800 -0.202 0.000 2.478 121 G HA2 0.768 4.669 3.960 -0.099 0.000 0.317 121 G HA3 0.768 4.669 3.960 -0.099 0.000 0.317 121 G C -0.890 173.963 174.900 -0.078 0.000 1.259 121 G CA -0.366 44.683 45.100 -0.084 0.000 0.933 121 G HN 0.458 nan 8.290 nan 0.000 0.478 122 I N 1.828 122.321 120.570 -0.128 0.000 2.465 122 I HA 0.235 4.345 4.170 -0.099 0.000 0.291 122 I C -0.861 175.181 176.117 -0.124 0.000 1.014 122 I CA -1.206 60.037 61.300 -0.094 0.000 1.093 122 I CB 2.318 40.277 38.000 -0.069 0.000 1.267 122 I HN 0.255 nan 8.210 nan 0.000 0.431 123 N N 5.263 123.952 118.700 -0.019 0.000 2.439 123 N HA 0.206 4.887 4.740 -0.099 0.000 0.243 123 N C 0.490 176.020 175.510 0.034 0.000 1.088 123 N CA -0.116 52.960 53.050 0.044 0.000 0.940 123 N CB 1.705 40.311 38.487 0.198 0.000 1.180 123 N HN 0.371 nan 8.380 nan 0.000 0.505 124 V N 1.759 121.684 119.914 0.018 0.000 2.735 124 V HA 0.133 4.193 4.120 -0.099 0.000 0.234 124 V C 0.919 177.123 176.094 0.183 0.000 1.121 124 V CA 0.607 62.954 62.300 0.079 0.000 1.160 124 V CB 0.080 31.931 31.823 0.048 0.000 0.908 124 V HN 0.495 nan 8.190 nan 0.000 0.495 125 N N -0.421 118.343 118.700 0.108 0.000 2.197 125 N HA 0.173 4.854 4.740 -0.099 0.000 0.228 125 N C 0.029 175.536 175.510 -0.005 0.000 1.212 125 N CA -0.128 52.964 53.050 0.069 0.000 0.883 125 N CB 0.431 38.935 38.487 0.029 0.000 1.107 125 N HN 0.450 nan 8.380 nan 0.000 0.519 126 Q N 0.830 120.667 119.800 0.062 0.000 2.239 126 Q HA 0.102 4.383 4.340 -0.099 0.000 0.286 126 Q C 1.185 177.228 176.000 0.071 0.000 1.102 126 Q CA 0.412 56.260 55.803 0.075 0.000 0.936 126 Q CB 0.866 29.695 28.738 0.151 0.000 1.127 126 Q HN 0.008 nan 8.270 nan 0.000 0.380 127 R N 2.029 122.524 120.500 -0.008 0.000 2.128 127 R HA 0.012 4.293 4.340 -0.099 0.000 0.211 127 R C 0.060 176.412 176.300 0.086 0.000 1.067 127 R CA 0.452 56.541 56.100 -0.019 0.000 1.010 127 R CB 0.304 30.518 30.300 -0.144 0.000 0.922 127 R HN 0.499 nan 8.270 nan 0.000 0.457 128 E N 1.607 121.853 120.200 0.076 0.000 2.136 128 E HA 0.239 4.530 4.350 -0.099 0.000 0.246 128 E C -0.623 176.045 176.600 0.113 0.000 1.017 128 E CA -0.159 56.293 56.400 0.087 0.000 0.883 128 E CB -0.067 29.673 29.700 0.066 0.000 1.199 128 E HN 0.073 nan 8.360 nan 0.000 0.447 129 I N 4.556 125.202 120.570 0.127 0.000 2.618 129 I HA 0.122 4.232 4.170 -0.099 0.000 0.284 129 I C -1.767 174.410 176.117 0.099 0.000 1.146 129 I CA -1.882 59.500 61.300 0.136 0.000 1.425 129 I CB 0.426 38.501 38.000 0.125 0.000 1.383 129 I HN 0.311 nan 8.210 nan 0.000 0.562 130 P HA -0.034 nan 4.420 nan 0.000 0.265 130 P C 0.384 177.702 177.300 0.030 0.000 1.193 130 P CA 0.083 63.222 63.100 0.065 0.000 0.765 130 P CB 0.665 32.406 31.700 0.069 0.000 0.823 131 E N 3.007 123.223 120.200 0.026 0.000 2.204 131 E HA -0.221 4.069 4.350 -0.099 0.000 0.195 131 E C 1.416 178.016 176.600 -0.001 0.000 0.990 131 E CA 1.338 57.747 56.400 0.016 0.000 0.821 131 E CB -0.176 29.535 29.700 0.019 0.000 0.750 131 E HN 0.443 nan 8.360 nan 0.000 0.477 132 E N 0.294 120.487 120.200 -0.011 0.000 2.358 132 E HA -0.114 4.176 4.350 -0.099 0.000 0.195 132 E C 1.636 178.200 176.600 -0.060 0.000 1.010 132 E CA 0.935 57.319 56.400 -0.028 0.000 0.856 132 E CB -0.181 29.504 29.700 -0.025 0.000 0.795 132 E HN 0.632 nan 8.360 nan 0.000 0.504 133 I N -2.927 117.592 120.570 -0.085 0.000 4.102 133 I HA 0.292 4.403 4.170 -0.099 0.000 0.325 133 I C 1.325 177.381 176.117 -0.102 0.000 1.471 133 I CA -0.624 60.588 61.300 -0.146 0.000 1.133 133 I CB 0.442 38.253 38.000 -0.316 0.000 1.184 133 I HN -0.282 nan 8.210 nan 0.000 0.451 134 K N 1.869 122.245 120.400 -0.041 0.000 2.152 134 K HA -0.144 4.117 4.320 -0.099 0.000 0.206 134 K C 1.096 177.696 176.600 0.001 0.000 1.048 134 K CA 1.527 57.811 56.287 -0.004 0.000 0.933 134 K CB -0.085 32.425 32.500 0.016 0.000 0.721 134 K HN 0.493 nan 8.250 nan 0.000 0.447 135 D N -0.099 120.297 120.400 -0.007 0.000 2.194 135 D HA -0.050 4.530 4.640 -0.099 0.000 0.204 135 D C 1.716 178.029 176.300 0.021 0.000 0.964 135 D CA 0.791 54.799 54.000 0.013 0.000 0.846 135 D CB 0.198 41.005 40.800 0.011 0.000 0.962 135 D HN 0.210 nan 8.370 nan 0.000 0.490 136 R N -0.155 120.334 120.500 -0.018 0.000 2.308 136 R HA 0.375 4.655 4.340 -0.099 0.000 0.202 136 R C 0.403 176.650 176.300 -0.088 0.000 0.898 136 R CA -0.008 56.086 56.100 -0.010 0.000 1.046 136 R CB 1.201 31.481 30.300 -0.032 0.000 1.026 136 R HN -0.062 nan 8.270 nan 0.000 0.512 137 A N 0.361 123.111 122.820 -0.118 0.000 2.435 137 A HA 0.649 4.909 4.320 -0.099 0.000 0.304 137 A C -0.715 176.857 177.584 -0.020 0.000 1.064 137 A CA -0.440 51.507 52.037 -0.150 0.000 0.727 137 A CB 2.151 20.944 19.000 -0.345 0.000 1.284 137 A HN -0.026 nan 8.150 nan 0.000 0.415 138 T N -0.352 114.225 114.554 0.040 0.000 2.812 138 T HA 0.806 5.097 4.350 -0.099 0.000 0.294 138 T C -0.438 174.351 174.700 0.148 0.000 1.159 138 T CA 0.346 62.512 62.100 0.110 0.000 1.008 138 T CB 1.661 70.614 68.868 0.141 0.000 1.289 138 T HN 1.570 nan 8.240 nan 0.000 0.514 139 T N 0.512 115.160 114.554 0.157 0.000 2.916 139 T HA 0.550 4.841 4.350 -0.099 0.000 0.292 139 T C 1.542 176.326 174.700 0.142 0.000 1.064 139 T CA -0.939 61.265 62.100 0.173 0.000 1.011 139 T CB 1.064 70.070 68.868 0.229 0.000 1.152 139 T HN 0.471 nan 8.240 nan 0.000 0.510 140 L N -0.022 121.283 121.223 0.137 0.000 2.042 140 L HA -0.075 4.206 4.340 -0.099 0.000 0.210 140 L C 2.418 179.457 176.870 0.283 0.000 1.076 140 L CA 1.786 56.698 54.840 0.121 0.000 0.749 140 L CB -0.635 41.416 42.059 -0.014 0.000 0.893 140 L HN 0.812 nan 8.230 nan 0.000 0.432 141 Y N 0.789 121.225 120.300 0.227 0.000 2.128 141 Y HA -0.331 4.159 4.550 -0.099 0.000 0.284 141 Y C 2.699 178.672 175.900 0.122 0.000 1.154 141 Y CA 2.139 60.359 58.100 0.199 0.000 1.149 141 Y CB -0.097 38.448 38.460 0.142 0.000 0.976 141 Y HN 0.200 nan 8.280 nan 0.000 0.505 142 E N 0.295 120.507 120.200 0.021 0.000 2.077 142 E HA -0.223 4.068 4.350 -0.099 0.000 0.193 142 E C 2.080 178.610 176.600 -0.116 0.000 0.989 142 E CA 1.849 58.194 56.400 -0.091 0.000 0.800 142 E CB -0.300 29.440 29.700 0.066 0.000 0.746 142 E HN 0.666 nan 8.360 nan 0.000 0.452 143 I N 0.755 121.270 120.570 -0.091 0.000 2.163 143 I HA -0.240 3.871 4.170 -0.099 0.000 0.240 143 I C 2.809 178.834 176.117 -0.153 0.000 1.081 143 I CA 1.784 62.958 61.300 -0.210 0.000 1.353 143 I CB -0.495 37.220 38.000 -0.474 0.000 1.054 143 I HN 0.279 nan 8.210 nan 0.000 0.407 144 T N -2.064 112.467 114.554 -0.039 0.000 3.035 144 T HA 0.212 4.503 4.350 -0.099 0.000 0.259 144 T C 1.541 176.225 174.700 -0.027 0.000 1.078 144 T CA 0.549 62.687 62.100 0.062 0.000 1.132 144 T CB 0.272 69.379 68.868 0.397 0.000 0.900 144 T HN 0.567 nan 8.240 nan 0.000 0.480 145 G N 2.006 110.703 108.800 -0.172 0.000 2.171 145 G HA2 -0.164 3.737 3.960 -0.099 0.000 0.238 145 G HA3 -0.164 3.737 3.960 -0.099 0.000 0.238 145 G C -0.211 174.543 174.900 -0.242 0.000 1.039 145 G CA 0.148 45.063 45.100 -0.308 0.000 0.759 145 G HN 1.024 nan 8.290 nan 0.000 0.501 146 K N -1.257 119.054 120.400 -0.148 0.000 2.625 146 K HA 0.574 4.834 4.320 -0.099 0.000 0.284 146 K C -1.480 175.179 176.600 0.099 0.000 0.984 146 K CA -1.277 55.001 56.287 -0.016 0.000 0.865 146 K CB 0.853 33.197 32.500 -0.261 0.000 1.468 146 K HN -0.076 nan 8.250 nan 0.000 0.407 147 D N 0.127 120.550 120.400 0.039 0.000 2.377 147 D HA 0.432 5.012 4.640 -0.099 0.000 0.245 147 D C -1.043 175.074 176.300 -0.306 0.000 1.196 147 D CA 0.348 54.354 54.000 0.009 0.000 0.962 147 D CB 0.442 41.229 40.800 -0.023 0.000 1.127 147 D HN 0.329 nan 8.370 nan 0.000 0.471 148 W N -0.372 120.964 121.300 0.061 0.000 3.022 148 W HA 0.202 4.804 4.660 -0.098 0.000 0.335 148 W C -0.608 175.926 176.519 0.025 0.000 1.133 148 W CA -0.922 56.447 57.345 0.041 0.000 1.219 148 W CB 0.919 30.404 29.460 0.042 0.000 1.409 148 W HN 0.143 nan 8.180 nan 0.000 0.507 149 D N 1.979 122.525 120.400 0.244 0.000 2.368 149 D HA 0.052 4.632 4.640 -0.099 0.000 0.268 149 D C 1.363 177.761 176.300 0.163 0.000 1.298 149 D CA 0.556 54.644 54.000 0.147 0.000 0.938 149 D CB 0.770 41.631 40.800 0.101 0.000 1.101 149 D HN 0.325 nan 8.370 nan 0.000 0.509 150 R N 2.956 123.550 120.500 0.157 0.000 2.159 150 R HA -0.164 4.117 4.340 -0.099 0.000 0.237 150 R C 1.860 178.300 176.300 0.234 0.000 1.131 150 R CA 1.154 57.363 56.100 0.181 0.000 0.982 150 R CB 0.077 30.508 30.300 0.219 0.000 0.868 150 R HN 0.412 nan 8.270 nan 0.000 0.453 151 K N 0.978 121.517 120.400 0.231 0.000 2.062 151 K HA -0.187 4.073 4.320 -0.099 0.000 0.205 151 K C 1.977 178.650 176.600 0.121 0.000 1.051 151 K CA 1.509 57.941 56.287 0.242 0.000 0.941 151 K CB 0.056 32.608 32.500 0.087 0.000 0.719 151 K HN 0.116 nan 8.250 nan 0.000 0.440 152 E N 0.266 120.520 120.200 0.090 0.000 2.085 152 E HA -0.171 4.119 4.350 -0.099 0.000 0.194 152 E C 1.795 178.419 176.600 0.040 0.000 0.994 152 E CA 1.388 57.828 56.400 0.066 0.000 0.801 152 E CB 0.090 29.844 29.700 0.090 0.000 0.743 152 E HN 0.148 nan 8.360 nan 0.000 0.453 153 V N 1.283 121.223 119.914 0.043 0.000 2.261 153 V HA -0.252 3.808 4.120 -0.099 0.000 0.246 153 V C 2.507 178.559 176.094 -0.071 0.000 1.047 153 V CA 1.668 63.955 62.300 -0.021 0.000 1.015 153 V CB -0.626 31.180 31.823 -0.028 0.000 0.642 153 V HN 0.376 nan 8.190 nan 0.000 0.446 154 L N -0.330 120.842 121.223 -0.086 0.000 2.079 154 L HA -0.180 4.101 4.340 -0.099 0.000 0.210 154 L C 2.158 178.906 176.870 -0.204 0.000 1.081 154 L CA 1.915 56.612 54.840 -0.237 0.000 0.752 154 L CB -0.509 41.375 42.059 -0.291 0.000 0.896 154 L HN 0.216 nan 8.230 nan 0.000 0.433 155 L N -0.805 120.365 121.223 -0.089 0.000 2.056 155 L HA -0.176 4.104 4.340 -0.099 0.000 0.207 155 L C 2.563 179.396 176.870 -0.062 0.000 1.078 155 L CA 1.374 56.179 54.840 -0.059 0.000 0.749 155 L CB -0.579 41.475 42.059 -0.008 0.000 0.901 155 L HN 0.225 nan 8.230 nan 0.000 0.433 156 K N -0.481 119.886 120.400 -0.055 0.000 2.217 156 K HA -0.063 4.197 4.320 -0.099 0.000 0.202 156 K C 2.010 178.563 176.600 -0.080 0.000 1.051 156 K CA 0.793 57.049 56.287 -0.052 0.000 0.952 156 K CB -0.010 32.467 32.500 -0.039 0.000 0.736 156 K HN 0.148 nan 8.250 nan 0.000 0.453 157 V N 1.435 121.286 119.914 -0.104 0.000 2.283 157 V HA -0.207 3.854 4.120 -0.099 0.000 0.243 157 V C 2.136 178.144 176.094 -0.144 0.000 1.039 157 V CA 1.256 63.491 62.300 -0.109 0.000 1.016 157 V CB -0.320 31.452 31.823 -0.084 0.000 0.650 157 V HN 0.154 nan 8.190 nan 0.000 0.449 158 L N 0.287 121.402 121.223 -0.180 0.000 2.079 158 L HA -0.200 4.081 4.340 -0.099 0.000 0.210 158 L C 2.377 179.129 176.870 -0.196 0.000 1.081 158 L CA 1.983 56.698 54.840 -0.207 0.000 0.752 158 L CB -1.033 40.951 42.059 -0.125 0.000 0.896 158 L HN 0.376 nan 8.230 nan 0.000 0.433 159 K N -1.173 119.160 120.400 -0.112 0.000 2.025 159 K HA -0.153 4.108 4.320 -0.099 0.000 0.207 159 K C 2.288 178.825 176.600 -0.105 0.000 1.049 159 K CA 0.896 57.139 56.287 -0.073 0.000 0.933 159 K CB 0.050 32.529 32.500 -0.035 0.000 0.714 159 K HN 0.029 nan 8.250 nan 0.000 0.438 160 R N 0.895 121.329 120.500 -0.110 0.000 2.081 160 R HA -0.063 4.218 4.340 -0.099 0.000 0.235 160 R C 2.305 178.507 176.300 -0.164 0.000 1.131 160 R CA 1.310 57.350 56.100 -0.099 0.000 0.960 160 R CB -0.779 29.474 30.300 -0.080 0.000 0.856 160 R HN 0.386 nan 8.270 nan 0.000 0.436 161 I N 0.302 120.710 120.570 -0.270 0.000 2.163 161 I HA -0.319 3.791 4.170 -0.099 0.000 0.243 161 I C 2.591 178.388 176.117 -0.532 0.000 1.085 161 I CA 1.601 62.647 61.300 -0.424 0.000 1.347 161 I CB -0.474 37.168 38.000 -0.596 0.000 1.044 161 I HN 0.177 nan 8.210 nan 0.000 0.408 162 S N 0.685 116.016 115.700 -0.615 0.000 2.351 162 S HA -0.259 4.152 4.470 -0.099 0.000 0.220 162 S C 1.923 176.475 174.600 -0.081 0.000 1.035 162 S CA 1.930 59.913 58.200 -0.361 0.000 1.031 162 S CB -0.301 62.875 63.200 -0.041 0.000 0.928 162 S HN 0.439 nan 8.310 nan 0.000 0.433 163 E N 0.620 120.792 120.200 -0.048 0.000 2.085 163 E HA -0.149 4.142 4.350 -0.099 0.000 0.194 163 E C 2.128 178.780 176.600 0.087 0.000 0.994 163 E CA 1.525 57.945 56.400 0.033 0.000 0.801 163 E CB -0.334 29.382 29.700 0.027 0.000 0.743 163 E HN 0.673 nan 8.360 nan 0.000 0.453 164 N N 0.280 119.010 118.700 0.049 0.000 2.216 164 N HA -0.066 4.614 4.740 -0.099 0.000 0.183 164 N C 1.854 177.451 175.510 0.145 0.000 1.017 164 N CA 0.375 53.502 53.050 0.128 0.000 0.861 164 N CB 0.074 38.530 38.487 -0.052 0.000 0.986 164 N HN 0.054 nan 8.380 nan 0.000 0.428 165 L N 1.048 122.308 121.223 0.062 0.000 2.201 165 L HA -0.124 4.157 4.340 -0.099 0.000 0.212 165 L C 2.426 179.527 176.870 0.385 0.000 1.105 165 L CA 0.959 55.934 54.840 0.226 0.000 0.775 165 L CB -0.236 41.867 42.059 0.073 0.000 0.913 165 L HN 0.182 nan 8.230 nan 0.000 0.440 166 K N 0.520 121.078 120.400 0.263 0.000 2.057 166 K HA -0.164 4.097 4.320 -0.099 0.000 0.206 166 K C 2.117 178.856 176.600 0.232 0.000 1.050 166 K CA 1.162 57.585 56.287 0.226 0.000 0.935 166 K CB 0.174 32.771 32.500 0.162 0.000 0.715 166 K HN 0.185 nan 8.250 nan 0.000 0.439 167 K N -0.217 120.360 120.400 0.295 0.000 2.025 167 K HA -0.130 4.131 4.320 -0.099 0.000 0.207 167 K C 1.956 178.824 176.600 0.446 0.000 1.049 167 K CA 1.209 57.687 56.287 0.318 0.000 0.933 167 K CB -0.258 32.449 32.500 0.344 0.000 0.714 167 K HN 0.093 nan 8.250 nan 0.000 0.438 168 F N 2.584 122.808 119.950 0.457 0.000 2.250 168 F HA -0.188 4.279 4.527 -0.099 0.000 0.301 168 F C 1.720 177.691 175.800 0.286 0.000 1.077 168 F CA 1.475 59.748 58.000 0.455 0.000 1.348 168 F CB 0.047 39.213 39.000 0.277 0.000 1.040 168 F HN -0.096 nan 8.300 nan 0.000 0.509 169 K N 0.035 120.518 120.400 0.138 0.000 2.020 169 K HA -0.087 4.174 4.320 -0.099 0.000 0.206 169 K C 2.021 178.587 176.600 -0.057 0.000 1.038 169 K CA 1.386 57.615 56.287 -0.096 0.000 0.947 169 K CB -0.258 32.198 32.500 -0.073 0.000 0.744 169 K HN 0.202 nan 8.250 nan 0.000 0.442 170 E N 0.958 121.173 120.200 0.026 0.000 2.097 170 E HA -0.200 4.091 4.350 -0.099 0.000 0.196 170 E C 1.310 177.919 176.600 0.016 0.000 1.000 170 E CA 1.497 57.908 56.400 0.019 0.000 0.804 170 E CB 0.125 29.852 29.700 0.045 0.000 0.740 170 E HN 0.232 nan 8.360 nan 0.000 0.454 171 K N -0.538 119.894 120.400 0.052 0.000 4.310 171 K HA 0.372 4.633 4.320 -0.099 0.000 0.185 171 K C 0.579 177.218 176.600 0.064 0.000 1.134 171 K CA -0.384 55.933 56.287 0.050 0.000 1.860 171 K CB 0.469 32.997 32.500 0.047 0.000 2.614 171 K HN -0.125 nan 8.250 nan 0.000 0.570 172 S N -1.566 114.227 115.700 0.154 0.000 2.703 172 S HA 0.213 4.624 4.470 -0.099 0.000 0.273 172 S C -0.498 174.425 174.600 0.538 0.000 1.178 172 S CA -0.752 57.590 58.200 0.236 0.000 0.838 172 S CB 0.238 63.535 63.200 0.162 0.000 1.178 172 S HN 0.425 nan 8.310 nan 0.000 0.494 173 F N 1.827 122.081 119.950 0.507 0.000 2.365 173 F HA 0.147 4.616 4.527 -0.096 0.000 0.300 173 F C 1.785 177.791 175.800 0.343 0.000 1.090 173 F CA 1.341 59.696 58.000 0.592 0.000 1.408 173 F CB 0.053 39.341 39.000 0.481 0.000 1.060 173 F HN 0.523 nan 8.300 nan 0.000 0.534 174 K N 0.672 121.197 120.400 0.207 0.000 2.218 174 K HA -0.194 4.067 4.320 -0.099 0.000 0.205 174 K C 1.827 178.345 176.600 -0.137 0.000 1.046 174 K CA 1.258 57.561 56.287 0.027 0.000 0.933 174 K CB -0.303 32.227 32.500 0.051 0.000 0.728 174 K HN 0.213 nan 8.250 nan 0.000 0.454 175 E N -1.062 119.009 120.200 -0.214 0.000 2.338 175 E HA -0.086 4.205 4.350 -0.099 0.000 0.197 175 E C 0.905 177.022 176.600 -0.804 0.000 1.007 175 E CA 0.944 57.011 56.400 -0.554 0.000 0.849 175 E CB 0.111 29.335 29.700 -0.793 0.000 0.774 175 E HN 0.383 nan 8.360 nan 0.000 0.506 176 F N -0.492 119.273 119.950 -0.309 0.000 2.784 176 F HA 0.224 4.692 4.527 -0.098 0.000 0.323 176 F C 2.013 177.514 175.800 -0.499 0.000 1.085 176 F CA -0.432 57.338 58.000 -0.382 0.000 1.196 176 F CB 0.156 38.911 39.000 -0.409 0.000 1.053 176 F HN -0.181 nan 8.300 nan 0.000 0.578 177 K N 1.429 121.527 120.400 -0.503 0.000 2.034 177 K HA -0.172 4.089 4.320 -0.099 0.000 0.214 177 K C 2.280 178.819 176.600 -0.101 0.000 1.051 177 K CA 1.997 58.089 56.287 -0.326 0.000 0.931 177 K CB -0.778 31.639 32.500 -0.138 0.000 0.715 177 K HN 0.366 nan 8.250 nan 0.000 0.446 178 G N 1.184 109.930 108.800 -0.090 0.000 2.421 178 G HA2 -0.251 3.650 3.960 -0.099 0.000 0.216 178 G HA3 -0.251 3.650 3.960 -0.099 0.000 0.216 178 G C 1.338 176.223 174.900 -0.025 0.000 1.171 178 G CA 1.020 46.094 45.100 -0.044 0.000 0.775 178 G HN 0.356 nan 8.290 nan 0.000 0.543 179 K N 0.025 120.406 120.400 -0.032 0.000 2.032 179 K HA -0.006 4.255 4.320 -0.099 0.000 0.209 179 K C 2.438 179.054 176.600 0.027 0.000 1.048 179 K CA 1.171 57.461 56.287 0.005 0.000 0.927 179 K CB -0.276 32.242 32.500 0.029 0.000 0.712 179 K HN 0.337 nan 8.250 nan 0.000 0.441 180 I N 1.095 121.682 120.570 0.029 0.000 2.133 180 I HA -0.250 3.860 4.170 -0.099 0.000 0.238 180 I C 2.704 178.864 176.117 0.071 0.000 1.074 180 I CA 1.266 62.603 61.300 0.062 0.000 1.342 180 I CB -0.318 37.740 38.000 0.096 0.000 1.053 180 I HN 0.265 nan 8.210 nan 0.000 0.404 181 E N 1.139 121.379 120.200 0.067 0.000 2.130 181 E HA -0.266 4.025 4.350 -0.099 0.000 0.196 181 E C 2.142 178.763 176.600 0.036 0.000 0.998 181 E CA 1.909 58.346 56.400 0.062 0.000 0.806 181 E CB 0.028 29.759 29.700 0.051 0.000 0.738 181 E HN 0.552 nan 8.360 nan 0.000 0.459 182 S N -0.280 115.435 115.700 0.025 0.000 2.481 182 S HA -0.028 4.382 4.470 -0.099 0.000 0.231 182 S C 1.448 176.058 174.600 0.017 0.000 0.996 182 S CA 0.549 58.758 58.200 0.015 0.000 0.942 182 S CB 0.044 63.250 63.200 0.010 0.000 0.768 182 S HN 0.184 nan 8.310 nan 0.000 0.520 183 K N 0.286 120.702 120.400 0.028 0.000 2.358 183 K HA 0.345 4.606 4.320 -0.099 0.000 0.200 183 K C -0.008 176.602 176.600 0.016 0.000 1.030 183 K CA -0.208 56.096 56.287 0.029 0.000 1.097 183 K CB 0.110 32.640 32.500 0.050 0.000 0.862 183 K HN 0.404 nan 8.250 nan 0.000 0.534 184 M N 1.799 121.409 119.600 0.017 0.000 2.251 184 M HA -0.021 4.400 4.480 -0.099 0.000 0.343 184 M C -0.002 176.257 176.300 -0.068 0.000 1.245 184 M CA -0.059 55.244 55.300 0.004 0.000 1.061 184 M CB 0.246 32.865 32.600 0.033 0.000 1.723 184 M HN -0.005 nan 8.290 nan 0.000 0.449 185 L N 4.565 125.687 121.223 -0.169 0.000 2.399 185 L HA 0.169 4.450 4.340 -0.099 0.000 0.266 185 L C -0.384 176.303 176.870 -0.306 0.000 1.114 185 L CA 0.494 55.096 54.840 -0.397 0.000 0.804 185 L CB 0.221 41.802 42.059 -0.797 0.000 1.146 185 L HN 0.687 nan 8.230 nan 0.000 0.451 186 Y N 0.877 121.139 120.300 -0.063 0.000 4.798 186 Y HA -0.251 4.239 4.550 -0.101 0.000 0.237 186 Y C 0.103 175.975 175.900 -0.047 0.000 1.017 186 Y CA 0.068 58.134 58.100 -0.057 0.000 2.010 186 Y CB -2.539 35.882 38.460 -0.065 0.000 1.582 186 Y HN 0.397 nan 8.280 nan 0.000 0.621 187 L N 1.144 122.406 121.223 0.064 0.000 2.499 187 L HA 0.477 4.757 4.340 -0.099 0.000 0.273 187 L C 1.410 178.293 176.870 0.023 0.000 1.195 187 L CA 1.608 56.464 54.840 0.027 0.000 0.882 187 L CB 0.721 42.782 42.059 0.003 0.000 1.133 187 L HN 0.615 nan 8.230 nan 0.000 0.483 188 G N 2.661 111.466 108.800 0.009 0.000 2.205 188 G HA2 -0.229 3.672 3.960 -0.099 0.000 0.261 188 G HA3 -0.229 3.672 3.960 -0.099 0.000 0.261 188 G C 0.332 175.233 174.900 0.002 0.000 0.980 188 G CA 0.382 45.483 45.100 0.001 0.000 0.632 188 G HN 0.622 nan 8.290 nan 0.000 0.533 189 E N 0.057 120.266 120.200 0.015 0.000 2.239 189 E HA 0.519 4.810 4.350 -0.099 0.000 0.261 189 E C -0.213 176.373 176.600 -0.024 0.000 1.016 189 E CA -0.865 55.535 56.400 0.001 0.000 0.882 189 E CB 1.100 30.812 29.700 0.020 0.000 1.190 189 E HN 0.205 nan 8.360 nan 0.000 0.415 190 E N 1.327 121.500 120.200 -0.045 0.000 2.290 190 E HA 0.178 4.468 4.350 -0.099 0.000 0.277 190 E C -0.941 175.605 176.600 -0.090 0.000 1.035 190 E CA -0.290 56.075 56.400 -0.058 0.000 0.873 190 E CB 0.610 30.277 29.700 -0.055 0.000 1.029 190 E HN 0.344 nan 8.360 nan 0.000 0.419 191 V N 1.215 121.082 119.914 -0.077 0.000 3.158 191 V HA 0.697 4.757 4.120 -0.099 0.000 0.311 191 V C -0.982 175.078 176.094 -0.058 0.000 1.181 191 V CA -1.164 61.081 62.300 -0.093 0.000 1.054 191 V CB 1.956 33.744 31.823 -0.059 0.000 1.085 191 V HN 0.646 nan 8.190 nan 0.000 0.446 192 K N 1.235 121.612 120.400 -0.039 0.000 2.541 192 K HA 0.705 4.966 4.320 -0.099 0.000 0.250 192 K C -2.129 174.505 176.600 0.057 0.000 0.950 192 K CA -0.634 55.654 56.287 0.001 0.000 0.805 192 K CB 1.801 34.297 32.500 -0.006 0.000 1.166 192 K HN 0.698 nan 8.250 nan 0.000 0.430 193 L N 4.943 126.225 121.223 0.099 0.000 2.309 193 L HA 0.557 4.838 4.340 -0.099 0.000 0.282 193 L C -1.065 175.993 176.870 0.314 0.000 1.036 193 L CA -0.398 54.582 54.840 0.234 0.000 0.806 193 L CB 1.376 43.564 42.059 0.215 0.000 1.220 193 L HN 0.556 nan 8.230 nan 0.000 0.429 194 L N 1.692 123.081 121.223 0.275 0.000 2.376 194 L HA 0.999 5.279 4.340 -0.099 0.000 0.258 194 L C 0.573 177.308 176.870 -0.226 0.000 1.013 194 L CA -0.116 54.761 54.840 0.061 0.000 0.822 194 L CB 1.943 44.013 42.059 0.019 0.000 1.388 194 L HN 0.618 nan 8.230 nan 0.000 0.413 195 G N -0.418 108.097 108.800 -0.475 0.000 2.725 195 G HA2 -0.066 3.835 3.960 -0.099 0.000 0.100 195 G HA3 -0.066 3.835 3.960 -0.099 0.000 0.100 195 G C 0.132 174.670 174.900 -0.603 0.000 2.315 195 G CA -0.360 44.363 45.100 -0.628 0.000 1.153 195 G HN 0.395 nan 8.290 nan 0.000 0.325 196 E N 1.980 121.597 120.200 -0.971 0.000 2.496 196 E HA 0.493 4.784 4.350 -0.099 0.000 0.202 196 E C 0.663 177.193 176.600 -0.116 0.000 1.021 196 E CA 0.692 56.871 56.400 -0.368 0.000 1.015 196 E CB 0.963 30.578 29.700 -0.141 0.000 1.102 196 E HN 0.988 nan 8.360 nan 0.000 0.452 197 G N 1.307 110.022 108.800 -0.141 0.000 2.327 197 G HA2 0.216 4.117 3.960 -0.099 0.000 0.291 197 G HA3 0.216 4.117 3.960 -0.099 0.000 0.291 197 G C -1.567 173.415 174.900 0.137 0.000 1.290 197 G CA -0.822 44.337 45.100 0.098 0.000 0.857 197 G HN 0.044 nan 8.290 nan 0.000 0.520 198 K N -0.175 120.319 120.400 0.158 0.000 2.705 198 K HA 0.631 4.892 4.320 -0.099 0.000 0.238 198 K C -1.365 175.301 176.600 0.109 0.000 0.996 198 K CA -0.736 55.635 56.287 0.139 0.000 1.007 198 K CB 1.160 33.700 32.500 0.065 0.000 1.206 198 K HN 0.333 nan 8.250 nan 0.000 0.488 199 I N 1.906 122.548 120.570 0.121 0.000 2.353 199 I HA 0.294 4.404 4.170 -0.099 0.000 0.293 199 I C 0.104 176.229 176.117 0.012 0.000 0.992 199 I CA -0.340 60.982 61.300 0.036 0.000 1.268 199 I CB 1.949 39.936 38.000 -0.023 0.000 1.387 199 I HN 0.646 nan 8.210 nan 0.000 0.478 200 T N 4.064 118.614 114.554 -0.006 0.000 2.841 200 T HA 0.881 5.172 4.350 -0.099 0.000 0.285 200 T C -0.329 174.352 174.700 -0.032 0.000 0.991 200 T CA -0.176 61.913 62.100 -0.019 0.000 0.966 200 T CB 0.797 69.657 68.868 -0.014 0.000 0.962 200 T HN 0.993 nan 8.240 nan 0.000 0.438 201 G N 2.913 111.688 108.800 -0.042 0.000 2.341 201 G HA2 0.371 4.272 3.960 -0.099 0.000 0.299 201 G HA3 0.371 4.272 3.960 -0.099 0.000 0.299 201 G C -1.690 173.180 174.900 -0.050 0.000 1.274 201 G CA -0.883 44.190 45.100 -0.045 0.000 0.853 201 G HN 0.762 nan 8.290 nan 0.000 0.493 202 K N 0.450 120.822 120.400 -0.047 0.000 2.285 202 K HA 0.453 4.713 4.320 -0.099 0.000 0.286 202 K C -0.225 176.344 176.600 -0.052 0.000 1.072 202 K CA -0.669 55.592 56.287 -0.043 0.000 0.913 202 K CB 0.910 33.389 32.500 -0.034 0.000 1.067 202 K HN 0.393 nan 8.250 nan 0.000 0.479 203 L N 6.966 128.160 121.223 -0.048 0.000 2.638 203 L HA -0.023 4.258 4.340 -0.099 0.000 0.273 203 L C 0.626 177.466 176.870 -0.050 0.000 1.147 203 L CA 0.461 55.263 54.840 -0.062 0.000 0.941 203 L CB 0.710 42.748 42.059 -0.036 0.000 1.251 203 L HN 0.602 nan 8.230 nan 0.000 0.479 204 V N 2.618 122.494 119.914 -0.064 0.000 3.590 204 V HA 0.747 4.808 4.120 -0.099 0.000 0.265 204 V C 0.940 177.009 176.094 -0.042 0.000 1.239 204 V CA 0.705 62.977 62.300 -0.046 0.000 1.117 204 V CB -0.815 30.981 31.823 -0.045 0.000 0.818 204 V HN 0.999 nan 8.190 nan 0.000 0.451 205 G N -0.020 108.745 108.800 -0.059 0.000 2.356 205 G HA2 0.374 4.274 3.960 -0.099 0.000 0.266 205 G HA3 0.374 4.274 3.960 -0.099 0.000 0.266 205 G C -2.109 172.756 174.900 -0.059 0.000 1.312 205 G CA -0.180 44.895 45.100 -0.041 0.000 0.922 205 G HN 0.506 nan 8.290 nan 0.000 0.480 206 L N 1.213 122.432 121.223 -0.007 0.000 2.410 206 L HA 0.751 5.032 4.340 -0.099 0.000 0.270 206 L C 0.772 177.685 176.870 0.072 0.000 0.983 206 L CA 0.045 54.904 54.840 0.031 0.000 0.822 206 L CB 1.931 44.065 42.059 0.124 0.000 1.285 206 L HN 1.253 nan 8.230 nan 0.000 0.409 207 S N 2.062 117.802 115.700 0.067 0.000 2.608 207 S HA 0.223 4.633 4.470 -0.099 0.000 0.261 207 S C 0.682 175.395 174.600 0.189 0.000 1.314 207 S CA -0.195 58.057 58.200 0.087 0.000 0.992 207 S CB 0.642 63.869 63.200 0.045 0.000 0.935 207 S HN 0.754 nan 8.310 nan 0.000 0.564 208 E N 0.207 120.512 120.200 0.176 0.000 2.478 208 E HA -0.041 4.250 4.350 -0.099 0.000 0.198 208 E C 1.308 178.104 176.600 0.326 0.000 1.046 208 E CA 0.594 57.154 56.400 0.267 0.000 0.870 208 E CB -0.095 29.709 29.700 0.174 0.000 0.818 208 E HN 0.590 nan 8.360 nan 0.000 0.527 209 K N -0.769 119.732 120.400 0.168 0.000 2.393 209 K HA 0.081 4.342 4.320 -0.099 0.000 0.193 209 K C 0.997 177.511 176.600 -0.142 0.000 1.026 209 K CA 0.476 56.787 56.287 0.040 0.000 1.064 209 K CB 0.859 33.378 32.500 0.031 0.000 0.833 209 K HN 0.198 nan 8.250 nan 0.000 0.521 210 G N 0.939 109.729 108.800 -0.016 0.000 2.159 210 G HA2 -0.202 3.699 3.960 -0.099 0.000 0.227 210 G HA3 -0.202 3.699 3.960 -0.099 0.000 0.227 210 G C 0.275 175.306 174.900 0.218 0.000 0.986 210 G CA -0.309 44.766 45.100 -0.043 0.000 0.651 210 G HN 0.439 nan 8.290 nan 0.000 0.523 211 G N 0.064 108.940 108.800 0.127 0.000 2.444 211 G HA2 0.706 4.606 3.960 -0.099 0.000 0.268 211 G HA3 0.706 4.606 3.960 -0.099 0.000 0.268 211 G C 0.416 175.216 174.900 -0.167 0.000 1.203 211 G CA 0.619 45.756 45.100 0.063 0.000 0.835 211 G HN 1.533 nan 8.290 nan 0.000 0.543 212 A N 1.977 124.431 122.820 -0.609 0.000 2.409 212 A HA 0.533 4.794 4.320 -0.099 0.000 0.267 212 A C 0.233 177.535 177.584 -0.470 0.000 1.127 212 A CA -0.348 51.176 52.037 -0.855 0.000 0.795 212 A CB 0.124 18.134 19.000 -1.651 0.000 1.061 212 A HN 0.645 nan 8.150 nan 0.000 0.502 213 L N 3.777 124.818 121.223 -0.303 0.000 2.255 213 L HA 0.354 4.635 4.340 -0.099 0.000 0.289 213 L C -0.867 175.895 176.870 -0.180 0.000 1.046 213 L CA -0.306 54.416 54.840 -0.197 0.000 0.816 213 L CB 0.639 42.627 42.059 -0.119 0.000 1.197 213 L HN 0.533 nan 8.230 nan 0.000 0.427 214 I N 4.263 124.728 120.570 -0.176 0.000 2.378 214 I HA 0.250 4.360 4.170 -0.099 0.000 0.291 214 I C -0.087 175.972 176.117 -0.098 0.000 0.992 214 I CA -0.184 61.032 61.300 -0.139 0.000 1.154 214 I CB 1.822 39.730 38.000 -0.154 0.000 1.315 214 I HN 0.448 nan 8.210 nan 0.000 0.448 215 L N 7.365 128.544 121.223 -0.075 0.000 2.312 215 L HA 0.296 4.577 4.340 -0.099 0.000 0.287 215 L C 0.569 177.409 176.870 -0.049 0.000 1.091 215 L CA -0.079 54.728 54.840 -0.056 0.000 0.846 215 L CB 0.047 42.079 42.059 -0.045 0.000 1.219 215 L HN 0.840 nan 8.230 nan 0.000 0.439 216 T N -0.440 114.086 114.554 -0.047 0.000 2.852 216 T HA 0.141 4.432 4.350 -0.099 0.000 0.281 216 T C 0.946 175.628 174.700 -0.030 0.000 0.993 216 T CA -0.405 61.672 62.100 -0.038 0.000 0.933 216 T CB 1.455 70.300 68.868 -0.038 0.000 1.187 216 T HN 0.539 nan 8.240 nan 0.000 0.559 217 E N 0.735 120.921 120.200 -0.024 0.000 2.077 217 E HA -0.106 4.185 4.350 -0.099 0.000 0.193 217 E C 0.757 177.346 176.600 -0.019 0.000 0.989 217 E CA 1.453 57.841 56.400 -0.020 0.000 0.800 217 E CB -0.228 29.462 29.700 -0.016 0.000 0.746 217 E HN 0.857 nan 8.360 nan 0.000 0.452 218 E N -0.215 119.973 120.200 -0.020 0.000 2.427 218 E HA 0.507 4.797 4.350 -0.099 0.000 0.259 218 E C 0.090 176.676 176.600 -0.023 0.000 1.267 218 E CA 0.001 56.390 56.400 -0.018 0.000 1.425 218 E CB 0.475 30.166 29.700 -0.015 0.000 1.482 218 E HN 0.286 nan 8.360 nan 0.000 0.460 219 G N 0.858 109.643 108.800 -0.025 0.000 2.663 219 G HA2 -0.179 3.722 3.960 -0.099 0.000 0.686 219 G HA3 -0.179 3.722 3.960 -0.099 0.000 0.686 219 G C -0.606 174.271 174.900 -0.039 0.000 1.288 219 G CA -0.928 44.155 45.100 -0.029 0.000 0.836 219 G HN 0.323 nan 8.290 nan 0.000 0.584 220 I N 1.265 121.810 120.570 -0.042 0.000 2.352 220 I HA 0.282 4.393 4.170 -0.099 0.000 0.290 220 I C 0.778 176.854 176.117 -0.067 0.000 1.036 220 I CA -0.300 60.967 61.300 -0.057 0.000 1.336 220 I CB 1.070 39.038 38.000 -0.053 0.000 1.407 220 I HN 0.288 nan 8.210 nan 0.000 0.497 221 K N 6.173 126.520 120.400 -0.089 0.000 2.138 221 K HA 0.390 4.650 4.320 -0.099 0.000 0.263 221 K C -0.542 175.971 176.600 -0.143 0.000 0.965 221 K CA -0.717 55.507 56.287 -0.105 0.000 0.868 221 K CB 2.115 34.548 32.500 -0.112 0.000 1.083 221 K HN 0.521 nan 8.250 nan 0.000 0.443 222 E N 3.809 123.930 120.200 -0.132 0.000 2.109 222 E HA 0.167 4.457 4.350 -0.099 0.000 0.278 222 E C -0.722 175.765 176.600 -0.188 0.000 0.954 222 E CA -0.702 55.607 56.400 -0.150 0.000 0.779 222 E CB 0.687 30.334 29.700 -0.088 0.000 1.093 222 E HN 0.352 nan 8.360 nan 0.000 0.401 223 I N 6.947 127.345 120.570 -0.286 0.000 2.297 223 I HA 0.106 4.217 4.170 -0.099 0.000 0.291 223 I C 0.763 176.826 176.117 -0.089 0.000 1.033 223 I CA -0.104 60.996 61.300 -0.332 0.000 1.253 223 I CB 0.844 38.484 38.000 -0.599 0.000 1.396 223 I HN 0.769 nan 8.210 nan 0.000 0.476 224 L N 3.127 124.357 121.223 0.012 0.000 2.575 224 L HA 0.142 4.423 4.340 -0.099 0.000 0.228 224 L C 1.323 178.314 176.870 0.202 0.000 1.075 224 L CA 0.295 55.214 54.840 0.132 0.000 0.867 224 L CB 0.059 42.155 42.059 0.061 0.000 1.097 224 L HN 0.567 nan 8.230 nan 0.000 0.485 225 S N 0.639 116.469 115.700 0.218 0.000 2.525 225 S HA 0.128 4.539 4.470 -0.099 0.000 0.285 225 S C 1.392 176.186 174.600 0.323 0.000 1.283 225 S CA 0.150 58.525 58.200 0.292 0.000 1.072 225 S CB 1.334 64.810 63.200 0.460 0.000 0.867 225 S HN 0.349 nan 8.310 nan 0.000 0.492 226 G N 3.774 112.657 108.800 0.137 0.000 2.471 226 G HA2 -0.103 3.798 3.960 -0.099 0.000 0.219 226 G HA3 -0.103 3.798 3.960 -0.099 0.000 0.219 226 G C 1.159 176.086 174.900 0.045 0.000 1.125 226 G CA 0.445 45.548 45.100 0.004 0.000 0.775 226 G HN 0.751 nan 8.290 nan 0.000 0.548 227 E N 0.034 120.298 120.200 0.107 0.000 2.097 227 E HA -0.082 4.209 4.350 -0.099 0.000 0.196 227 E C 0.377 176.992 176.600 0.026 0.000 1.000 227 E CA 0.332 56.744 56.400 0.021 0.000 0.804 227 E CB -0.270 29.398 29.700 -0.052 0.000 0.740 227 E HN 0.427 nan 8.360 nan 0.000 0.454 228 F N 0.639 120.651 119.950 0.104 0.000 2.572 228 F HA 0.017 4.549 4.527 0.009 0.000 0.370 228 F C 0.896 176.806 175.800 0.183 0.000 1.103 228 F CA 0.070 58.176 58.000 0.176 0.000 1.286 228 F CB 0.479 39.656 39.000 0.296 0.000 1.105 228 F HN -0.194 nan 8.300 nan 0.000 0.583 229 S N 4.803 120.684 115.700 0.301 0.000 2.482 229 S HA 0.638 5.049 4.470 -0.099 0.000 0.303 229 S C -1.008 173.771 174.600 0.299 0.000 1.091 229 S CA -0.996 57.349 58.200 0.242 0.000 1.057 229 S CB 1.543 64.816 63.200 0.121 0.000 1.031 229 S HN 0.695 nan 8.310 nan 0.000 0.485 230 L N 3.981 125.396 121.223 0.320 0.000 2.262 230 L HA 0.624 4.905 4.340 -0.099 0.000 0.288 230 L C -0.477 176.512 176.870 0.199 0.000 1.035 230 L CA -0.482 54.525 54.840 0.279 0.000 0.820 230 L CB 0.433 42.710 42.059 0.364 0.000 1.204 230 L HN 0.727 nan 8.230 nan 0.000 0.424 231 R N 4.223 124.788 120.500 0.108 0.000 2.892 231 R HA 0.543 4.824 4.340 -0.099 0.000 0.265 231 R C -0.543 175.673 176.300 -0.140 0.000 1.025 231 R CA -1.021 55.093 56.100 0.023 0.000 0.982 231 R CB 1.253 31.569 30.300 0.026 0.000 1.185 231 R HN 0.652 nan 8.270 nan 0.000 0.484 232 R N 0.276 120.592 120.500 -0.308 0.000 2.827 232 R HA 0.250 4.531 4.340 -0.099 0.000 0.269 232 R C 0.277 176.454 176.300 -0.205 0.000 1.048 232 R CA 0.408 56.255 56.100 -0.422 0.000 1.173 232 R CB 0.526 30.552 30.300 -0.456 0.000 1.070 232 R HN 0.617 nan 8.270 nan 0.000 0.498 233 S N 0.000 115.591 115.700 -0.182 0.000 2.498 233 S HA 0.000 4.411 4.470 -0.099 0.000 0.327 233 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 233 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517