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 3h32_1_E DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPFF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.574 176.870 -0.494 0.000 1.165 151 L CA 0.000 54.441 54.840 -0.665 0.000 0.813 151 L CB 0.000 41.755 42.059 -0.507 0.000 0.961 152 Y N 1.498 121.798 120.300 -0.001 0.000 2.665 152 Y HA -0.017 4.533 4.550 -0.000 0.000 0.320 152 Y C 2.199 178.099 175.900 -0.001 0.000 1.204 152 Y CA -0.105 57.995 58.100 -0.001 0.000 1.315 152 Y CB -0.647 37.813 38.460 -0.001 0.000 1.033 152 Y HN 0.487 nan 8.280 nan 0.000 0.509 153 I N -0.794 119.806 120.570 0.050 0.000 2.874 153 I HA -0.317 3.853 4.170 -0.000 0.000 0.271 153 I C 1.659 177.798 176.117 0.037 0.000 1.263 153 I CA 1.619 62.942 61.300 0.039 0.000 1.443 153 I CB -0.629 37.372 38.000 0.001 0.000 1.100 153 I HN 0.347 nan 8.210 nan 0.000 0.480 154 D N 2.525 122.951 120.400 0.043 0.000 2.133 154 D HA -0.270 4.370 4.640 -0.000 0.000 0.195 154 D C 2.053 178.370 176.300 0.030 0.000 0.997 154 D CA 2.045 56.064 54.000 0.033 0.000 0.840 154 D CB -0.034 40.787 40.800 0.035 0.000 0.947 154 D HN 0.684 nan 8.370 nan 0.000 0.452 155 E N 0.602 120.824 120.200 0.036 0.000 2.233 155 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 155 E C 1.729 178.340 176.600 0.019 0.000 1.004 155 E CA 1.812 58.228 56.400 0.027 0.000 0.819 155 E CB -1.302 28.415 29.700 0.028 0.000 0.738 155 E HN 0.401 nan 8.360 nan 0.000 0.478 156 T N -1.148 113.418 114.554 0.020 0.000 3.007 156 T HA 0.003 4.353 4.350 -0.000 0.000 0.270 156 T C 2.071 176.778 174.700 0.011 0.000 1.107 156 T CA 0.937 63.045 62.100 0.014 0.000 1.118 156 T CB -0.363 68.514 68.868 0.014 0.000 0.889 156 T HN 0.053 nan 8.240 nan 0.000 0.506 157 V N 2.564 122.485 119.914 0.011 0.000 2.295 157 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 157 V C 2.724 178.823 176.094 0.007 0.000 1.049 157 V CA 1.993 64.298 62.300 0.008 0.000 1.024 157 V CB -0.831 30.997 31.823 0.009 0.000 0.648 157 V HN 0.646 nan 8.190 nan 0.000 0.447 158 N N 0.079 118.783 118.700 0.008 0.000 2.396 158 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 158 N C 1.896 177.409 175.510 0.005 0.000 1.028 158 N CA 1.347 54.401 53.050 0.006 0.000 0.893 158 N CB 0.151 38.642 38.487 0.006 0.000 0.967 158 N HN 0.640 nan 8.380 nan 0.000 0.440 159 S N -0.120 115.583 115.700 0.006 0.000 2.387 159 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 159 S C 1.486 176.088 174.600 0.004 0.000 1.041 159 S CA 0.489 58.692 58.200 0.005 0.000 0.959 159 S CB -0.425 62.779 63.200 0.006 0.000 0.843 159 S HN 0.383 nan 8.310 nan 0.000 0.488 160 N N 1.750 120.452 118.700 0.005 0.000 2.182 160 N HA 0.225 4.965 4.740 -0.000 0.000 0.186 160 N C 1.784 177.296 175.510 0.003 0.000 1.036 160 N CA 1.098 54.151 53.050 0.004 0.000 0.850 160 N CB -0.309 38.181 38.487 0.004 0.000 1.010 160 N HN 0.209 nan 8.380 nan 0.000 0.432 161 I N 1.382 121.954 120.570 0.003 0.000 2.151 161 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 161 I C -0.832 175.286 176.117 0.002 0.000 1.080 161 I CA 1.446 62.748 61.300 0.003 0.000 1.339 161 I CB -1.301 36.701 38.000 0.003 0.000 1.039 161 I HN 0.091 nan 8.210 nan 0.000 0.409 162 P HA -0.169 nan 4.420 nan 0.000 0.214 162 P C 1.693 178.993 177.300 0.001 0.000 1.163 162 P CA 2.254 65.355 63.100 0.001 0.000 0.883 162 P CB -0.280 31.421 31.700 0.001 0.000 0.788 163 T N -2.615 111.940 114.554 0.001 0.000 2.737 163 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 163 T C 1.611 176.310 174.700 -0.000 0.000 1.040 163 T CA 1.786 63.886 62.100 -0.000 0.000 1.142 163 T CB -1.457 67.412 68.868 0.000 0.000 0.861 163 T HN 0.248 nan 8.240 nan 0.000 0.456 164 N N 1.042 119.743 118.700 0.000 0.000 2.142 164 N HA 0.082 4.822 4.740 -0.000 0.000 0.186 164 N C 1.939 177.449 175.510 -0.000 0.000 1.023 164 N CA 0.866 53.916 53.050 0.000 0.000 0.852 164 N CB -0.303 38.184 38.487 0.001 0.000 0.998 164 N HN 0.266 nan 8.380 nan 0.000 0.424 165 L N 1.346 122.569 121.223 0.000 0.000 2.081 165 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 165 L C 2.444 179.313 176.870 -0.001 0.000 1.080 165 L CA 1.322 56.162 54.840 -0.000 0.000 0.754 165 L CB -0.232 41.827 42.059 0.000 0.000 0.893 165 L HN 0.181 nan 8.230 nan 0.000 0.433 166 R N -1.113 119.386 120.500 -0.001 0.000 2.075 166 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 166 R C 2.139 178.437 176.300 -0.003 0.000 1.126 166 R CA 1.334 57.432 56.100 -0.002 0.000 0.963 166 R CB -0.494 29.805 30.300 -0.002 0.000 0.858 166 R HN 0.213 nan 8.270 nan 0.000 0.435 167 V N 1.624 121.536 119.914 -0.003 0.000 2.270 167 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 167 V C 2.388 178.480 176.094 -0.004 0.000 1.043 167 V CA 1.653 63.951 62.300 -0.004 0.000 1.014 167 V CB -0.571 31.250 31.823 -0.003 0.000 0.645 167 V HN 0.260 nan 8.190 nan 0.000 0.447 168 L N -0.088 121.134 121.223 -0.003 0.000 2.043 168 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 168 L C 2.786 179.654 176.870 -0.003 0.000 1.075 168 L CA 2.200 57.039 54.840 -0.002 0.000 0.752 168 L CB -0.624 41.435 42.059 -0.001 0.000 0.891 168 L HN 0.339 nan 8.230 nan 0.000 0.432 169 R N -0.014 120.484 120.500 -0.003 0.000 2.083 169 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 169 R C 2.559 178.856 176.300 -0.005 0.000 1.137 169 R CA 2.011 58.109 56.100 -0.003 0.000 0.951 169 R CB -0.593 29.705 30.300 -0.003 0.000 0.851 169 R HN 0.216 nan 8.270 nan 0.000 0.434 170 S N -0.258 115.439 115.700 -0.005 0.000 2.353 170 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 170 S C 1.967 176.562 174.600 -0.008 0.000 1.035 170 S CA 1.678 59.873 58.200 -0.007 0.000 1.025 170 S CB -0.318 62.877 63.200 -0.008 0.000 0.902 170 S HN 0.423 nan 8.310 nan 0.000 0.440 171 I N 0.869 121.434 120.570 -0.008 0.000 2.179 171 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 171 I C 2.374 178.486 176.117 -0.009 0.000 1.088 171 I CA 1.137 62.431 61.300 -0.009 0.000 1.357 171 I CB -0.334 37.661 38.000 -0.009 0.000 1.051 171 I HN 0.311 nan 8.210 nan 0.000 0.409 172 L N 0.157 121.376 121.223 -0.006 0.000 2.027 172 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 172 L C 2.596 179.462 176.870 -0.006 0.000 1.074 172 L CA 1.295 56.132 54.840 -0.005 0.000 0.745 172 L CB -0.386 41.671 42.059 -0.004 0.000 0.898 172 L HN 0.161 nan 8.230 nan 0.000 0.433 173 E N 0.167 120.364 120.200 -0.006 0.000 2.106 173 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 173 E C 1.940 178.536 176.600 -0.007 0.000 0.984 173 E CA 0.996 57.393 56.400 -0.006 0.000 0.806 173 E CB -0.208 29.489 29.700 -0.006 0.000 0.750 173 E HN 0.272 nan 8.360 nan 0.000 0.458 174 N N 0.082 118.777 118.700 -0.009 0.000 2.205 174 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 174 N C 1.782 177.286 175.510 -0.011 0.000 1.015 174 N CA 0.980 54.024 53.050 -0.011 0.000 0.862 174 N CB -0.088 38.391 38.487 -0.013 0.000 0.986 174 N HN 0.256 nan 8.380 nan 0.000 0.429 175 L N 0.537 121.754 121.223 -0.010 0.000 2.044 175 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 175 L C 2.845 179.711 176.870 -0.008 0.000 1.075 175 L CA 0.620 55.454 54.840 -0.010 0.000 0.747 175 L CB -0.462 41.592 42.059 -0.009 0.000 0.903 175 L HN 0.153 nan 8.230 nan 0.000 0.435 176 R N 0.359 120.855 120.500 -0.006 0.000 2.094 176 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 176 R C 2.560 178.857 176.300 -0.006 0.000 1.137 176 R CA 2.327 58.424 56.100 -0.005 0.000 0.943 176 R CB -0.332 29.965 30.300 -0.005 0.000 0.850 176 R HN 0.505 nan 8.270 nan 0.000 0.433 177 S N 0.423 116.120 115.700 -0.006 0.000 2.368 177 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 177 S C 1.923 176.519 174.600 -0.007 0.000 1.029 177 S CA 0.679 58.875 58.200 -0.006 0.000 0.988 177 S CB -0.187 63.009 63.200 -0.007 0.000 0.838 177 S HN 0.157 nan 8.310 nan 0.000 0.462 178 K N 1.474 121.869 120.400 -0.008 0.000 2.074 178 K HA 0.028 4.348 4.320 -0.000 0.000 0.209 178 K C 2.055 178.651 176.600 -0.006 0.000 1.048 178 K CA 1.540 57.822 56.287 -0.009 0.000 0.926 178 K CB -0.742 31.751 32.500 -0.012 0.000 0.713 178 K HN 0.555 nan 8.250 nan 0.000 0.444 179 I N 1.146 121.712 120.570 -0.006 0.000 2.233 179 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 179 I C 2.510 178.625 176.117 -0.003 0.000 1.093 179 I CA 1.241 62.538 61.300 -0.004 0.000 1.380 179 I CB -0.468 37.530 38.000 -0.004 0.000 1.067 179 I HN 0.193 nan 8.210 nan 0.000 0.413 180 Q N 1.291 121.089 119.800 -0.004 0.000 2.297 180 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 180 Q C 2.041 178.039 176.000 -0.003 0.000 0.981 180 Q CA 1.456 57.257 55.803 -0.004 0.000 0.876 180 Q CB -0.380 28.356 28.738 -0.004 0.000 0.921 180 Q HN 0.252 nan 8.270 nan 0.000 0.446 181 K N 1.155 121.553 120.400 -0.003 0.000 2.057 181 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 181 K C 1.872 178.473 176.600 0.002 0.000 1.050 181 K CA 1.306 57.593 56.287 -0.001 0.000 0.935 181 K CB -0.178 32.321 32.500 -0.003 0.000 0.715 181 K HN 0.455 nan 8.250 nan 0.000 0.439 182 L N 0.318 121.543 121.223 0.003 0.000 2.109 182 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 182 L C 2.302 179.175 176.870 0.005 0.000 1.086 182 L CA 1.079 55.923 54.840 0.007 0.000 0.760 182 L CB -0.589 41.474 42.059 0.006 0.000 0.910 182 L HN 0.180 nan 8.230 nan 0.000 0.437 183 E N 0.826 121.027 120.200 0.001 0.000 2.070 183 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 183 E C 2.310 178.906 176.600 -0.005 0.000 1.004 183 E CA 1.867 58.266 56.400 -0.002 0.000 0.805 183 E CB -0.110 29.587 29.700 -0.004 0.000 0.744 183 E HN 0.524 nan 8.360 nan 0.000 0.451 184 S N 1.370 117.067 115.700 -0.005 0.000 2.383 184 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 184 S C 1.417 176.013 174.600 -0.007 0.000 1.030 184 S CA 1.492 59.686 58.200 -0.009 0.000 1.002 184 S CB -0.300 62.897 63.200 -0.005 0.000 0.829 184 S HN 0.172 nan 8.310 nan 0.000 0.467 185 D N 1.714 122.118 120.400 0.007 0.000 2.084 185 D HA -0.028 4.612 4.640 -0.000 0.000 0.196 185 D C 2.208 178.519 176.300 0.019 0.000 0.985 185 D CA 1.075 55.089 54.000 0.023 0.000 0.826 185 D CB -0.772 40.048 40.800 0.035 0.000 0.978 185 D HN 0.292 nan 8.370 nan 0.000 0.456 186 V N 0.592 120.514 119.914 0.014 0.000 2.324 186 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 186 V C 2.505 178.595 176.094 -0.006 0.000 1.060 186 V CA 1.995 64.302 62.300 0.011 0.000 1.042 186 V CB -0.868 30.959 31.823 0.008 0.000 0.650 186 V HN 0.177 nan 8.190 nan 0.000 0.450 187 S N -0.182 115.505 115.700 -0.021 0.000 2.356 187 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 187 S C 2.133 176.684 174.600 -0.082 0.000 1.032 187 S CA 1.671 59.845 58.200 -0.042 0.000 1.005 187 S CB -0.387 62.788 63.200 -0.041 0.000 0.867 187 S HN 0.651 nan 8.310 nan 0.000 0.449 188 A N 0.677 123.441 122.820 -0.095 0.000 1.873 188 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 188 A C 2.127 179.549 177.584 -0.269 0.000 1.186 188 A CA 1.950 53.864 52.037 -0.206 0.000 0.616 188 A CB -1.008 17.911 19.000 -0.134 0.000 0.823 188 A HN 0.571 nan 8.150 nan 0.000 0.442 189 Q N -0.498 119.290 119.800 -0.021 0.000 2.170 189 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 189 Q C 1.977 178.030 176.000 0.087 0.000 0.976 189 Q CA 1.975 57.872 55.803 0.157 0.000 0.858 189 Q CB -0.467 28.357 28.738 0.144 0.000 0.907 189 Q HN 0.681 nan 8.270 nan 0.000 0.433 190 M N -0.279 119.323 119.600 0.004 0.000 2.080 190 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 190 M C 1.969 178.258 176.300 -0.019 0.000 1.068 190 M CA 2.199 57.499 55.300 -0.001 0.000 1.109 190 M CB -0.221 32.367 32.600 -0.019 0.000 1.342 190 M HN 0.348 nan 8.290 nan 0.000 0.405 191 E N -0.746 119.389 120.200 -0.108 0.000 2.160 191 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 191 E C 1.650 178.218 176.600 -0.053 0.000 0.991 191 E CA 1.620 57.938 56.400 -0.138 0.000 0.810 191 E CB -0.132 29.405 29.700 -0.271 0.000 0.742 191 E HN 0.622 nan 8.360 nan 0.000 0.466 192 Y N -0.472 119.831 120.300 0.005 0.000 2.242 192 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 192 Y C 2.305 178.206 175.900 0.002 0.000 1.137 192 Y CA 0.517 58.620 58.100 0.005 0.000 1.181 192 Y CB -0.628 37.836 38.460 0.007 0.000 0.989 192 Y HN 0.177 nan 8.280 nan 0.000 0.527 193 C N 1.430 120.825 119.300 0.158 0.000 2.536 193 C HA -0.001 4.459 4.460 -0.000 0.000 0.285 193 C C 2.344 177.368 174.990 0.056 0.000 1.371 193 C CA 0.239 59.308 59.018 0.085 0.000 1.675 193 C CB -1.931 25.845 27.740 0.060 0.000 1.689 193 C HN 0.509 nan 8.230 nan 0.000 0.589 194 R N -0.720 119.816 120.500 0.059 0.000 2.310 194 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 194 R C -0.099 176.225 176.300 0.040 0.000 0.933 194 R CA 0.749 56.871 56.100 0.037 0.000 1.054 194 R CB -0.217 30.098 30.300 0.025 0.000 0.985 194 R HN 0.348 nan 8.270 nan 0.000 0.489 195 T N 3.524 118.111 114.554 0.056 0.000 3.089 195 T HA 0.300 4.650 4.350 -0.000 0.000 0.340 195 T C -2.524 172.198 174.700 0.037 0.000 1.008 195 T CA -1.272 60.855 62.100 0.045 0.000 1.096 195 T CB 2.010 70.912 68.868 0.057 0.000 1.024 195 T HN 0.135 nan 8.240 nan 0.000 0.477 196 P HA 0.286 nan 4.420 nan 0.000 0.272 196 P C 0.052 177.354 177.300 0.003 0.000 1.254 196 P CA -0.472 62.635 63.100 0.012 0.000 0.795 196 P CB 0.445 32.149 31.700 0.007 0.000 1.022 197 C N -1.613 117.683 119.300 -0.006 0.000 2.539 197 C HA 0.608 5.068 4.460 -0.000 0.000 0.392 197 C C 0.527 175.509 174.990 -0.013 0.000 1.269 197 C CA -0.444 58.565 59.018 -0.015 0.000 2.250 197 C CB -0.175 27.551 27.740 -0.023 0.000 2.584 197 C HN 0.509 nan 8.230 nan 0.000 0.589 198 T N 1.868 116.413 114.554 -0.015 0.000 2.823 198 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 198 T C -0.434 174.254 174.700 -0.019 0.000 0.998 198 T CA -0.277 61.815 62.100 -0.014 0.000 0.994 198 T CB 1.373 70.235 68.868 -0.010 0.000 0.960 198 T HN 0.720 nan 8.240 nan 0.000 0.448 199 V N 2.298 122.200 119.914 -0.020 0.000 2.888 199 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 199 V C -0.767 175.314 176.094 -0.022 0.000 1.114 199 V CA -0.948 61.337 62.300 -0.026 0.000 0.940 199 V CB 2.604 34.408 31.823 -0.032 0.000 1.021 199 V HN 0.958 nan 8.190 nan 0.000 0.426 200 S N 2.102 117.788 115.700 -0.023 0.000 2.659 200 S HA 0.511 4.981 4.470 -0.000 0.000 0.312 200 S C -0.728 173.862 174.600 -0.017 0.000 1.114 200 S CA -0.509 57.681 58.200 -0.015 0.000 1.063 200 S CB 1.261 64.456 63.200 -0.008 0.000 0.996 200 S HN 0.750 nan 8.310 nan 0.000 0.478 201 c N 3.816 122.408 118.600 -0.013 0.000 2.335 201 c HA 0.396 4.966 4.570 -0.000 0.000 0.318 201 c C 0.236 174.330 174.090 0.007 0.000 1.150 201 c CA -1.408 54.915 56.329 -0.010 0.000 1.466 201 c CB -0.573 41.921 42.510 -0.027 0.000 2.024 201 c HN 0.777 nan 8.230 nan 0.000 0.429 202 N N 2.805 121.522 118.700 0.028 0.000 2.429 202 N HA 0.106 4.846 4.740 -0.000 0.000 0.271 202 N C -0.169 175.360 175.510 0.031 0.000 1.272 202 N CA 0.138 53.207 53.050 0.032 0.000 0.921 202 N CB 0.587 39.102 38.487 0.046 0.000 1.128 202 N HN 0.541 nan 8.380 nan 0.000 0.481 203 I N 4.272 124.855 120.570 0.022 0.000 2.587 203 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 203 I C -1.617 174.526 176.117 0.044 0.000 1.134 203 I CA -1.151 60.165 61.300 0.028 0.000 1.410 203 I CB -0.470 37.543 38.000 0.021 0.000 1.392 203 I HN 0.278 nan 8.210 nan 0.000 0.545 204 P HA 0.064 nan 4.420 nan 0.000 0.269 204 P C 0.927 178.267 177.300 0.067 0.000 1.209 204 P CA -0.327 62.834 63.100 0.102 0.000 0.776 204 P CB 0.689 32.544 31.700 0.258 0.000 0.876 205 V N 2.122 122.055 119.914 0.031 0.000 2.358 205 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 205 V C 1.397 177.480 176.094 -0.018 0.000 1.047 205 V CA 1.053 63.355 62.300 0.002 0.000 1.035 205 V CB -0.446 31.372 31.823 -0.009 0.000 0.658 205 V HN 0.462 nan 8.190 nan 0.000 0.452 206 V N 0.658 120.554 119.914 -0.031 0.000 2.673 206 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 206 V C 0.054 176.073 176.094 -0.127 0.000 1.046 206 V CA 1.057 63.301 62.300 -0.094 0.000 1.126 206 V CB 1.162 32.900 31.823 -0.143 0.000 0.934 206 V HN 0.467 nan 8.190 nan 0.000 0.487 207 S N 3.324 118.942 115.700 -0.137 0.000 2.656 207 S HA 0.968 5.438 4.470 -0.000 0.000 0.273 207 S C -0.316 174.201 174.600 -0.139 0.000 1.168 207 S CA 0.136 58.252 58.200 -0.140 0.000 0.817 207 S CB 1.550 64.698 63.200 -0.086 0.000 1.146 207 S HN 1.778 nan 8.310 nan 0.000 0.475 208 G N 0.962 109.682 108.800 -0.133 0.000 2.450 208 G HA2 0.304 4.264 3.960 -0.000 0.000 0.273 208 G HA3 0.304 4.264 3.960 -0.000 0.000 0.273 208 G C -0.617 174.216 174.900 -0.112 0.000 1.221 208 G CA -0.301 44.731 45.100 -0.113 0.000 0.900 208 G HN 0.607 nan 8.290 nan 0.000 0.483 209 K N 0.103 120.446 120.400 -0.094 0.000 2.121 209 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 209 K C 0.757 177.298 176.600 -0.099 0.000 1.041 209 K CA 0.962 57.195 56.287 -0.090 0.000 0.969 209 K CB 0.255 32.719 32.500 -0.058 0.000 0.799 209 K HN 0.567 nan 8.250 nan 0.000 0.456 210 E N -0.840 119.313 120.200 -0.079 0.000 2.475 210 E HA 0.212 4.562 4.350 -0.000 0.000 0.221 210 E C 0.644 177.210 176.600 -0.056 0.000 0.793 210 E CA -0.831 55.536 56.400 -0.055 0.000 0.922 210 E CB 0.728 30.403 29.700 -0.041 0.000 1.778 210 E HN -0.039 nan 8.360 nan 0.000 0.392 211 c N 0.245 118.833 118.600 -0.021 0.000 2.512 211 c HA 0.006 4.576 4.570 -0.000 0.000 0.276 211 c C 2.396 176.451 174.090 -0.058 0.000 1.368 211 c CA 0.340 56.658 56.329 -0.018 0.000 1.755 211 c CB -0.573 41.977 42.510 0.066 0.000 2.008 211 c HN 0.806 nan 8.230 nan 0.000 0.511 212 E N 1.933 122.094 120.200 -0.064 0.000 2.058 212 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 212 E C 1.919 178.489 176.600 -0.051 0.000 0.997 212 E CA 1.629 57.990 56.400 -0.064 0.000 0.801 212 E CB -0.256 29.414 29.700 -0.050 0.000 0.746 212 E HN 0.601 nan 8.360 nan 0.000 0.450 213 E N -0.159 120.009 120.200 -0.054 0.000 2.051 213 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 213 E C 2.217 178.755 176.600 -0.105 0.000 0.991 213 E CA 1.332 57.696 56.400 -0.060 0.000 0.799 213 E CB -0.177 29.486 29.700 -0.061 0.000 0.748 213 E HN 0.369 nan 8.360 nan 0.000 0.449 214 I N 0.812 121.286 120.570 -0.160 0.000 2.118 214 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 214 I C 2.627 178.621 176.117 -0.205 0.000 1.070 214 I CA 1.017 62.163 61.300 -0.257 0.000 1.327 214 I CB -0.258 37.456 38.000 -0.477 0.000 1.034 214 I HN 0.194 nan 8.210 nan 0.000 0.405 215 I N 0.907 121.391 120.570 -0.144 0.000 2.208 215 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 215 I C 2.281 178.353 176.117 -0.074 0.000 1.097 215 I CA 1.654 62.901 61.300 -0.087 0.000 1.363 215 I CB -0.142 37.829 38.000 -0.048 0.000 1.051 215 I HN 0.101 nan 8.210 nan 0.000 0.413 216 R N 0.594 121.051 120.500 -0.071 0.000 2.328 216 R HA 0.030 4.370 4.340 -0.000 0.000 0.206 216 R C 0.636 176.896 176.300 -0.067 0.000 0.990 216 R CA 0.300 56.364 56.100 -0.060 0.000 1.085 216 R CB -0.098 30.173 30.300 -0.049 0.000 0.998 216 R HN 0.356 nan 8.270 nan 0.000 0.484 217 K N -0.380 119.969 120.400 -0.086 0.000 2.592 217 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 217 K C 0.177 176.721 176.600 -0.094 0.000 1.070 217 K CA 0.218 56.450 56.287 -0.091 0.000 1.062 217 K CB 1.750 34.184 32.500 -0.111 0.000 0.814 217 K HN 0.251 nan 8.250 nan 0.000 0.502 218 G N 1.076 109.828 108.800 -0.080 0.000 2.165 218 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 218 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 218 G C 0.148 175.005 174.900 -0.072 0.000 1.035 218 G CA -0.177 44.884 45.100 -0.065 0.000 0.744 218 G HN 0.383 nan 8.290 nan 0.000 0.501 219 G N -0.403 108.341 108.800 -0.093 0.000 3.288 219 G HA2 0.598 4.558 3.960 -0.000 0.000 0.337 219 G HA3 0.598 4.558 3.960 -0.000 0.000 0.337 219 G C 0.591 175.502 174.900 0.018 0.000 1.142 219 G CA 0.304 45.356 45.100 -0.079 0.000 1.304 219 G HN 0.484 nan 8.290 nan 0.000 0.475 220 E N 0.830 121.050 120.200 0.034 0.000 2.060 220 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 220 E C 1.590 178.231 176.600 0.069 0.000 0.974 220 E CA 0.736 57.160 56.400 0.040 0.000 0.808 220 E CB -0.028 29.682 29.700 0.016 0.000 0.768 220 E HN 0.553 nan 8.360 nan 0.000 0.453 221 T N 0.505 115.103 114.554 0.074 0.000 2.926 221 T HA 0.110 4.460 4.350 -0.000 0.000 0.307 221 T C 0.480 175.233 174.700 0.088 0.000 1.059 221 T CA -0.497 61.641 62.100 0.064 0.000 1.122 221 T CB 1.211 70.080 68.868 0.002 0.000 0.972 221 T HN 0.023 nan 8.240 nan 0.000 0.545 222 S N 1.449 117.178 115.700 0.048 0.000 3.158 222 S HA 0.393 4.863 4.470 -0.000 0.000 0.215 222 S C -0.125 174.352 174.600 -0.205 0.000 1.359 222 S CA -0.995 57.192 58.200 -0.023 0.000 0.974 222 S CB -0.567 62.668 63.200 0.057 0.000 1.336 222 S HN 0.934 nan 8.310 nan 0.000 0.488 223 E N 1.912 121.856 120.200 -0.426 0.000 2.412 223 E HA 0.670 5.020 4.350 -0.000 0.000 0.255 223 E C -0.261 175.763 176.600 -0.960 0.000 0.933 223 E CA -1.545 54.532 56.400 -0.538 0.000 0.823 223 E CB 0.714 30.325 29.700 -0.149 0.000 1.352 223 E HN 0.519 nan 8.360 nan 0.000 0.406 224 M N 0.498 119.695 119.600 -0.672 0.000 2.217 224 M HA 0.382 4.862 4.480 -0.000 0.000 0.354 224 M C -1.558 174.439 176.300 -0.505 0.000 1.225 224 M CA 0.054 55.043 55.300 -0.517 0.000 1.137 224 M CB 0.369 32.848 32.600 -0.202 0.000 1.576 224 M HN 0.491 nan 8.290 nan 0.000 0.461 225 Y N 2.380 122.617 120.300 -0.105 0.000 2.730 225 Y HA 0.786 5.335 4.550 -0.000 0.000 0.325 225 Y C -1.043 174.806 175.900 -0.086 0.000 1.132 225 Y CA -1.371 56.678 58.100 -0.084 0.000 1.206 225 Y CB 1.184 39.590 38.460 -0.089 0.000 1.390 225 Y HN 0.724 nan 8.280 nan 0.000 0.555 226 L N 3.009 124.306 121.223 0.122 0.000 2.343 226 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 226 L C -0.801 176.009 176.870 -0.100 0.000 0.996 226 L CA -0.563 54.268 54.840 -0.015 0.000 0.831 226 L CB 0.507 42.563 42.059 -0.004 0.000 1.232 226 L HN 0.542 nan 8.230 nan 0.000 0.413 227 I N 1.228 121.654 120.570 -0.240 0.000 3.170 227 I HA 0.711 4.881 4.170 -0.000 0.000 0.312 227 I C -0.988 174.893 176.117 -0.394 0.000 1.085 227 I CA -0.785 60.336 61.300 -0.298 0.000 0.999 227 I CB 2.162 39.969 38.000 -0.322 0.000 1.233 227 I HN 0.746 nan 8.210 nan 0.000 0.467 228 Q N 2.606 122.242 119.800 -0.273 0.000 3.402 228 Q HA 0.318 4.658 4.340 -0.000 0.000 0.196 228 Q C -2.482 173.457 176.000 -0.101 0.000 0.825 228 Q CA -1.247 54.447 55.803 -0.182 0.000 0.814 228 Q CB 1.812 30.490 28.738 -0.100 0.000 1.454 228 Q HN 0.566 nan 8.270 nan 0.000 0.460 229 P HA 0.072 nan 4.420 nan 0.000 0.242 229 P C -0.567 176.733 177.300 -0.000 0.000 1.197 229 P CA 0.724 63.809 63.100 -0.026 0.000 0.765 229 P CB 0.367 32.071 31.700 0.006 0.000 0.936 230 D N -2.337 118.067 120.400 0.007 0.000 2.769 230 D HA 0.113 4.753 4.640 -0.000 0.000 0.219 230 D C 0.608 176.917 176.300 0.015 0.000 1.245 230 D CA -0.414 53.596 54.000 0.015 0.000 0.801 230 D CB 1.167 41.986 40.800 0.032 0.000 1.598 230 D HN -0.402 nan 8.370 nan 0.000 0.485 231 S N 0.396 116.102 115.700 0.010 0.000 2.423 231 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 231 S C 0.928 175.538 174.600 0.017 0.000 1.014 231 S CA 0.932 59.137 58.200 0.009 0.000 0.965 231 S CB 0.040 63.243 63.200 0.005 0.000 0.785 231 S HN 0.333 nan 8.310 nan 0.000 0.495 232 S N 0.860 116.573 115.700 0.022 0.000 2.582 232 S HA 0.461 4.931 4.470 -0.000 0.000 0.249 232 S C -0.506 174.116 174.600 0.037 0.000 1.072 232 S CA -0.221 57.994 58.200 0.026 0.000 1.115 232 S CB 0.412 63.625 63.200 0.023 0.000 0.790 232 S HN 0.352 nan 8.310 nan 0.000 0.459 233 V N 1.218 121.161 119.914 0.048 0.000 3.000 233 V HA 0.387 4.507 4.120 -0.000 0.000 0.300 233 V C -1.024 175.122 176.094 0.087 0.000 1.251 233 V CA -1.146 61.197 62.300 0.072 0.000 0.972 233 V CB 2.005 33.889 31.823 0.101 0.000 1.065 233 V HN 0.263 nan 8.190 nan 0.000 0.431 234 K N 6.329 126.788 120.400 0.098 0.000 2.416 234 K HA 0.325 4.645 4.320 -0.000 0.000 0.283 234 K C -2.429 174.275 176.600 0.173 0.000 1.037 234 K CA -0.995 55.354 56.287 0.103 0.000 0.995 234 K CB 0.921 33.472 32.500 0.086 0.000 0.938 234 K HN 0.472 nan 8.250 nan 0.000 0.475 235 P HA 0.000 nan 4.420 nan 0.000 0.268 235 P C -1.384 175.981 177.300 0.108 0.000 1.205 235 P CA 0.295 63.398 63.100 0.005 0.000 0.771 235 P CB 0.195 31.871 31.700 -0.041 0.000 0.858 236 Y N -0.254 120.040 120.300 -0.010 0.000 2.634 236 Y HA 0.671 5.221 4.550 -0.000 0.000 0.340 236 Y C 0.443 176.331 175.900 -0.020 0.000 1.058 236 Y CA -1.668 56.421 58.100 -0.019 0.000 1.081 236 Y CB 0.872 39.316 38.460 -0.027 0.000 1.295 236 Y HN 0.202 nan 8.280 nan 0.000 0.487 237 R N 0.785 121.382 120.500 0.161 0.000 2.580 237 R HA 0.801 5.141 4.340 -0.000 0.000 0.267 237 R C -0.970 175.380 176.300 0.083 0.000 1.125 237 R CA -0.825 55.306 56.100 0.051 0.000 1.188 237 R CB 1.141 31.438 30.300 -0.004 0.000 1.155 237 R HN 0.678 nan 8.270 nan 0.000 0.586 238 V N -0.492 119.427 119.914 0.007 0.000 3.312 238 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 238 V C -2.198 173.926 176.094 0.050 0.000 1.716 238 V CA -0.844 61.477 62.300 0.035 0.000 1.040 238 V CB 2.124 34.026 31.823 0.133 0.000 1.214 238 V HN 0.732 nan 8.190 nan 0.000 0.479 239 Y N 2.208 122.535 120.300 0.044 0.000 2.332 239 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 239 Y C -0.246 175.736 175.900 0.137 0.000 0.978 239 Y CA -0.634 57.501 58.100 0.058 0.000 1.205 239 Y CB 1.324 39.850 38.460 0.110 0.000 1.131 239 Y HN 0.805 nan 8.280 nan 0.000 0.462 240 c N 5.084 123.609 118.600 -0.126 0.000 2.285 240 c HA 0.242 4.812 4.570 -0.000 0.000 0.335 240 c C -0.035 174.090 174.090 0.059 0.000 1.267 240 c CA -0.568 55.824 56.329 0.105 0.000 1.762 240 c CB -0.310 42.385 42.510 0.307 0.000 2.365 240 c HN 0.805 nan 8.230 nan 0.000 0.527 241 D N 3.747 124.299 120.400 0.253 0.000 2.380 241 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 241 D C -0.033 176.415 176.300 0.246 0.000 1.154 241 D CA 0.071 54.233 54.000 0.271 0.000 0.859 241 D CB 0.470 41.449 40.800 0.298 0.000 1.045 241 D HN 0.353 nan 8.370 nan 0.000 0.495 242 M N 3.937 123.645 119.600 0.180 0.000 2.986 242 M HA 0.271 4.751 4.480 -0.000 0.000 0.241 242 M C -0.185 176.198 176.300 0.138 0.000 1.191 242 M CA -0.199 55.196 55.300 0.159 0.000 1.143 242 M CB 0.213 32.895 32.600 0.137 0.000 1.242 242 M HN 0.403 nan 8.290 nan 0.000 0.543 243 N N -0.265 118.533 118.700 0.164 0.000 2.529 243 N HA 0.024 4.764 4.740 -0.000 0.000 0.328 243 N C -0.409 175.185 175.510 0.140 0.000 0.606 243 N CA 0.476 53.601 53.050 0.125 0.000 1.182 243 N CB 0.532 39.079 38.487 0.101 0.000 1.946 243 N HN 0.230 nan 8.380 nan 0.000 1.584 244 T N 2.368 117.007 114.554 0.143 0.000 2.738 244 T HA 0.056 4.406 4.350 -0.000 0.000 0.277 244 T C -0.538 174.288 174.700 0.209 0.000 0.981 244 T CA 0.783 62.945 62.100 0.104 0.000 1.211 244 T CB -0.353 68.514 68.868 -0.002 0.000 0.932 244 T HN 0.294 nan 8.240 nan 0.000 0.522 245 E N 3.645 123.942 120.200 0.162 0.000 4.395 245 E HA -0.352 3.998 4.350 -0.000 0.000 0.190 245 E C 0.966 177.749 176.600 0.305 0.000 1.926 245 E CA 0.484 57.016 56.400 0.219 0.000 1.001 245 E CB -0.699 29.155 29.700 0.257 0.000 1.026 245 E HN 0.882 nan 8.360 nan 0.000 0.337 246 N N 1.004 119.801 118.700 0.162 0.000 1.904 246 N HA -0.284 4.456 4.740 -0.000 0.000 0.217 246 N C 0.328 175.898 175.510 0.100 0.000 1.020 246 N CA 2.765 55.878 53.050 0.104 0.000 3.606 246 N CB -1.237 37.295 38.487 0.074 0.000 0.733 246 N HN 1.496 nan 8.380 nan 0.000 0.351 247 G N -1.363 107.548 108.800 0.186 0.000 2.895 247 G HA2 0.446 4.406 3.960 -0.000 0.000 0.686 247 G HA3 0.446 4.406 3.960 -0.000 0.000 0.686 247 G C 0.525 175.460 174.900 0.058 0.000 1.108 247 G CA 0.738 45.940 45.100 0.170 0.000 0.761 247 G HN 1.468 nan 8.290 nan 0.000 0.611 248 G N -0.542 108.318 108.800 0.101 0.000 2.151 248 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.140 248 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.140 248 G C 0.274 175.161 174.900 -0.022 0.000 1.020 248 G CA 0.359 45.459 45.100 -0.001 0.000 0.688 248 G HN 1.410 nan 8.290 nan 0.000 0.500 249 W N 1.378 122.723 121.300 0.075 0.000 2.238 249 W HA 0.561 5.221 4.660 -0.000 0.000 0.321 249 W C 0.649 177.227 176.519 0.097 0.000 1.293 249 W CA 0.055 57.446 57.345 0.077 0.000 1.204 249 W CB 0.966 30.468 29.460 0.071 0.000 1.167 249 W HN 0.020 nan 8.180 nan 0.000 0.553 250 T N 3.281 118.037 114.554 0.336 0.000 2.727 250 T HA 0.266 4.616 4.350 -0.000 0.000 0.298 250 T C -0.059 174.805 174.700 0.273 0.000 0.942 250 T CA -0.655 61.599 62.100 0.257 0.000 0.997 250 T CB 0.270 69.243 68.868 0.174 0.000 0.917 250 T HN 0.079 nan 8.240 nan 0.000 0.487 251 V N 4.896 124.985 119.914 0.292 0.000 2.572 251 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 251 V C 1.108 177.316 176.094 0.191 0.000 1.039 251 V CA -0.007 62.431 62.300 0.231 0.000 1.055 251 V CB 0.820 32.821 31.823 0.296 0.000 0.969 251 V HN 0.818 nan 8.190 nan 0.000 0.482 252 I N 2.500 123.085 120.570 0.024 0.000 4.032 252 I HA 0.252 4.422 4.170 -0.000 0.000 0.313 252 I C 0.501 176.397 176.117 -0.368 0.000 1.272 252 I CA 1.003 62.239 61.300 -0.105 0.000 1.307 252 I CB 0.321 38.269 38.000 -0.086 0.000 1.155 252 I HN 0.717 nan 8.210 nan 0.000 0.431 253 Q N 0.968 120.576 119.800 -0.320 0.000 2.472 253 Q HA 0.322 4.662 4.340 -0.000 0.000 0.281 253 Q C -1.922 173.910 176.000 -0.281 0.000 0.997 253 Q CA -0.606 55.016 55.803 -0.301 0.000 0.828 253 Q CB 1.950 30.810 28.738 0.204 0.000 1.443 253 Q HN 0.268 nan 8.270 nan 0.000 0.390 254 N N 0.839 119.380 118.700 -0.266 0.000 2.636 254 N HA 0.492 5.232 4.740 -0.000 0.000 0.261 254 N C -1.914 173.522 175.510 -0.124 0.000 1.195 254 N CA -0.367 52.564 53.050 -0.197 0.000 0.902 254 N CB 1.426 39.770 38.487 -0.238 0.000 1.627 254 N HN 0.573 nan 8.380 nan 0.000 0.491 255 R N 1.299 121.708 120.500 -0.151 0.000 2.808 255 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 255 R C -0.457 175.737 176.300 -0.175 0.000 0.995 255 R CA -0.487 55.514 56.100 -0.164 0.000 0.917 255 R CB 1.758 31.946 30.300 -0.187 0.000 1.217 255 R HN 0.925 nan 8.270 nan 0.000 0.471 256 Q N -1.107 118.511 119.800 -0.304 0.000 1.370 256 Q HA 0.020 4.360 4.340 -0.000 0.000 0.143 256 Q C -0.455 175.215 176.000 -0.551 0.000 0.648 256 Q CA 0.337 55.955 55.803 -0.309 0.000 0.641 256 Q CB 0.241 28.846 28.738 -0.221 0.000 1.126 256 Q HN 0.594 nan 8.270 nan 0.000 0.340 257 D N -0.486 119.385 120.400 -0.882 0.000 2.475 257 D HA 0.167 4.807 4.640 -0.000 0.000 0.306 257 D C 1.144 176.836 176.300 -1.014 0.000 1.304 257 D CA 0.576 54.016 54.000 -0.933 0.000 0.862 257 D CB 0.109 40.652 40.800 -0.429 0.000 1.306 257 D HN 0.437 nan 8.370 nan 0.000 0.494 258 G N 1.158 109.362 108.800 -0.993 0.000 2.166 258 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 258 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 258 G C 1.268 176.054 174.900 -0.190 0.000 0.986 258 G CA 1.304 46.149 45.100 -0.426 0.000 0.683 258 G HN 0.905 nan 8.290 nan 0.000 0.527 259 S N -1.589 113.989 115.700 -0.203 0.000 2.420 259 S HA 0.100 4.570 4.470 -0.000 0.000 0.237 259 S C 1.069 175.643 174.600 -0.043 0.000 1.023 259 S CA 1.649 59.782 58.200 -0.112 0.000 0.991 259 S CB -0.357 62.778 63.200 -0.108 0.000 0.792 259 S HN 1.938 nan 8.310 nan 0.000 0.488 260 V N -0.695 119.224 119.914 0.009 0.000 2.577 260 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 260 V C -1.018 175.115 176.094 0.065 0.000 1.042 260 V CA -1.303 61.000 62.300 0.005 0.000 0.872 260 V CB 1.448 33.247 31.823 -0.041 0.000 0.998 260 V HN 0.074 nan 8.190 nan 0.000 0.423 261 D N 2.735 123.143 120.400 0.014 0.000 2.390 261 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 261 D C 0.112 176.421 176.300 0.014 0.000 1.144 261 D CA 0.061 54.099 54.000 0.064 0.000 0.880 261 D CB 0.847 41.636 40.800 -0.020 0.000 1.182 261 D HN 0.491 nan 8.370 nan 0.000 0.451 262 F N 1.558 121.555 119.950 0.078 0.000 2.660 262 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 262 F C 1.923 177.778 175.800 0.092 0.000 1.103 262 F CA -0.326 57.788 58.000 0.190 0.000 1.340 262 F CB 0.569 39.713 39.000 0.239 0.000 1.048 262 F HN 0.477 nan 8.300 nan 0.000 0.551 263 G N 1.338 110.175 108.800 0.061 0.000 3.741 263 G HA2 0.190 4.150 3.960 -0.000 0.000 0.263 263 G HA3 0.190 4.150 3.960 -0.000 0.000 0.263 263 G C 0.549 175.326 174.900 -0.204 0.000 1.175 263 G CA -0.446 44.605 45.100 -0.083 0.000 1.642 263 G HN 0.094 nan 8.290 nan 0.000 0.644 264 R N 0.098 120.520 120.500 -0.131 0.000 2.553 264 R HA 0.398 4.738 4.340 -0.000 0.000 0.263 264 R C 0.310 176.782 176.300 0.287 0.000 1.066 264 R CA -0.645 55.372 56.100 -0.138 0.000 1.135 264 R CB 1.348 31.223 30.300 -0.709 0.000 1.148 264 R HN 0.164 nan 8.270 nan 0.000 0.558 265 K N 0.414 121.030 120.400 0.360 0.000 2.202 265 K HA -0.063 4.257 4.320 -0.000 0.000 0.238 265 K C 1.157 178.057 176.600 0.501 0.000 1.070 265 K CA -0.280 56.296 56.287 0.482 0.000 0.859 265 K CB 0.294 32.958 32.500 0.274 0.000 1.140 265 K HN 0.575 nan 8.250 nan 0.000 0.515 266 W N 1.679 123.151 121.300 0.287 0.000 2.379 266 W HA -0.208 4.452 4.660 -0.000 0.000 0.307 266 W C 1.375 178.074 176.519 0.300 0.000 1.200 266 W CA 2.090 59.631 57.345 0.327 0.000 1.297 266 W CB -0.463 29.143 29.460 0.243 0.000 1.140 266 W HN 0.747 nan 8.180 nan 0.000 0.507 267 D N 0.097 120.779 120.400 0.469 0.000 2.092 267 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 267 D C -0.659 175.718 176.300 0.129 0.000 0.994 267 D CA 2.377 56.544 54.000 0.278 0.000 0.828 267 D CB -1.161 39.790 40.800 0.251 0.000 0.963 267 D HN -0.003 nan 8.370 nan 0.000 0.450 268 P HA -0.184 nan 4.420 nan 0.000 0.216 268 P C 0.818 178.214 177.300 0.160 0.000 1.154 268 P CA 1.295 64.412 63.100 0.029 0.000 0.865 268 P CB -0.159 31.401 31.700 -0.233 0.000 0.789 269 Y N -0.368 120.006 120.300 0.124 0.000 2.352 269 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 269 Y C 2.500 178.343 175.900 -0.095 0.000 1.136 269 Y CA 1.352 59.501 58.100 0.082 0.000 1.227 269 Y CB -0.455 37.911 38.460 -0.157 0.000 0.991 269 Y HN -0.086 nan 8.280 nan 0.000 0.545 270 K N -0.283 120.054 120.400 -0.105 0.000 2.021 270 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 270 K C 1.997 178.566 176.600 -0.052 0.000 1.047 270 K CA 1.135 57.319 56.287 -0.172 0.000 0.943 270 K CB 0.019 32.477 32.500 -0.068 0.000 0.725 270 K HN 0.183 nan 8.250 nan 0.000 0.439 271 Q N -0.085 119.726 119.800 0.019 0.000 2.016 271 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 271 Q C 0.552 176.547 176.000 -0.009 0.000 0.978 271 Q CA 1.538 57.347 55.803 0.010 0.000 0.833 271 Q CB -0.043 28.720 28.738 0.041 0.000 0.895 271 Q HN 0.550 nan 8.270 nan 0.000 0.427 272 G N 0.387 109.241 108.800 0.089 0.000 2.627 272 G HA2 0.134 4.094 3.960 -0.000 0.000 0.680 272 G HA3 0.134 4.094 3.960 -0.000 0.000 0.680 272 G C -1.016 173.979 174.900 0.158 0.000 1.341 272 G CA -0.387 44.759 45.100 0.077 0.000 0.835 272 G HN 0.222 nan 8.290 nan 0.000 0.643 273 F N 0.022 119.955 119.950 -0.028 0.000 2.685 273 F HA 0.960 5.487 4.527 -0.000 0.000 0.315 273 F C 0.611 176.369 175.800 -0.071 0.000 1.126 273 F CA -0.298 57.641 58.000 -0.102 0.000 0.950 273 F CB 1.481 40.350 39.000 -0.218 0.000 1.360 273 F HN 2.411 nan 8.300 nan 0.000 0.469 274 G N 1.307 110.159 108.800 0.086 0.000 2.498 274 G HA2 0.015 3.975 3.960 -0.000 0.000 0.651 274 G HA3 0.015 3.975 3.960 -0.000 0.000 0.651 274 G C -2.198 172.708 174.900 0.010 0.000 1.284 274 G CA -1.026 44.078 45.100 0.008 0.000 0.950 274 G HN 0.938 nan 8.290 nan 0.000 0.511 275 N N 1.031 119.740 118.700 0.016 0.000 2.469 275 N HA 0.350 5.090 4.740 -0.000 0.000 0.253 275 N C 1.824 177.256 175.510 -0.130 0.000 0.970 275 N CA 0.175 53.197 53.050 -0.046 0.000 0.940 275 N CB 1.751 40.222 38.487 -0.027 0.000 1.128 275 N HN 0.821 nan 8.380 nan 0.000 0.503 276 V N 0.405 120.133 119.914 -0.310 0.000 2.380 276 V HA -0.056 4.064 4.120 -0.000 0.000 0.251 276 V C 0.975 176.948 176.094 -0.200 0.000 1.063 276 V CA 1.471 63.432 62.300 -0.564 0.000 1.055 276 V CB -0.994 30.592 31.823 -0.396 0.000 0.657 276 V HN 0.739 nan 8.190 nan 0.000 0.455 277 A N -0.635 122.140 122.820 -0.075 0.000 2.590 277 A HA 0.637 4.957 4.320 -0.000 0.000 0.294 277 A C -0.312 177.261 177.584 -0.020 0.000 1.046 277 A CA 0.041 52.093 52.037 0.024 0.000 0.684 277 A CB 0.859 19.942 19.000 0.138 0.000 1.279 277 A HN 0.540 nan 8.150 nan 0.000 0.415 278 T N -0.420 114.120 114.554 -0.023 0.000 2.940 278 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 278 T C 0.258 174.912 174.700 -0.076 0.000 1.045 278 T CA -0.766 61.305 62.100 -0.048 0.000 1.018 278 T CB 0.712 69.550 68.868 -0.050 0.000 1.151 278 T HN 0.606 nan 8.240 nan 0.000 0.529 279 N N 0.522 119.171 118.700 -0.086 0.000 2.231 279 N HA 0.248 4.988 4.740 -0.000 0.000 0.223 279 N C 0.096 175.514 175.510 -0.154 0.000 1.329 279 N CA 0.090 53.066 53.050 -0.124 0.000 0.889 279 N CB 0.124 38.559 38.487 -0.087 0.000 1.125 279 N HN 0.774 nan 8.380 nan 0.000 0.447 280 T N -0.077 114.349 114.554 -0.213 0.000 3.350 280 T HA 0.209 4.559 4.350 -0.000 0.000 0.246 280 T C -1.172 173.460 174.700 -0.115 0.000 1.284 280 T CA -0.535 61.444 62.100 -0.202 0.000 1.329 280 T CB -0.490 68.154 68.868 -0.373 0.000 1.033 280 T HN 0.418 nan 8.240 nan 0.000 0.632 281 D N 1.614 121.969 120.400 -0.075 0.000 2.737 281 D HA -0.152 4.488 4.640 -0.000 0.000 0.238 281 D C 1.351 177.633 176.300 -0.029 0.000 1.157 281 D CA 1.960 55.935 54.000 -0.041 0.000 0.694 281 D CB -1.468 39.316 40.800 -0.027 0.000 1.021 281 D HN 0.895 nan 8.370 nan 0.000 0.420 282 G N -0.582 108.199 108.800 -0.032 0.000 2.475 282 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.209 282 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.209 282 G C 0.265 175.163 174.900 -0.003 0.000 1.127 282 G CA 0.004 45.097 45.100 -0.012 0.000 0.681 282 G HN 0.461 nan 8.290 nan 0.000 0.517 283 K N 2.191 122.589 120.400 -0.003 0.000 2.453 283 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 283 K C 1.501 178.118 176.600 0.028 0.000 1.045 283 K CA 0.373 56.691 56.287 0.051 0.000 1.059 283 K CB 0.491 33.049 32.500 0.096 0.000 0.901 283 K HN 0.671 nan 8.250 nan 0.000 0.475 284 N N 2.695 121.453 118.700 0.096 0.000 2.111 284 N HA -0.301 4.439 4.740 -0.000 0.000 0.197 284 N C 0.510 176.076 175.510 0.093 0.000 1.011 284 N CA 1.692 54.792 53.050 0.084 0.000 0.880 284 N CB -0.736 37.809 38.487 0.095 0.000 1.031 284 N HN 0.637 nan 8.380 nan 0.000 0.444 285 Y N -0.661 119.623 120.300 -0.026 0.000 2.298 285 Y HA 0.537 5.087 4.550 -0.000 0.000 0.329 285 Y C -0.397 175.476 175.900 -0.044 0.000 1.293 285 Y CA -2.688 55.386 58.100 -0.043 0.000 1.388 285 Y CB 0.363 38.790 38.460 -0.055 0.000 1.309 285 Y HN 0.016 nan 8.280 nan 0.000 0.544 286 c N 3.107 121.572 118.600 -0.225 0.000 2.203 286 c HA 0.523 5.093 4.570 -0.000 0.000 0.325 286 c C 1.345 175.281 174.090 -0.256 0.000 1.156 286 c CA 0.097 56.268 56.329 -0.263 0.000 1.597 286 c CB -0.140 42.306 42.510 -0.106 0.000 2.148 286 c HN 1.116 nan 8.230 nan 0.000 0.472 287 G N 2.325 110.905 108.800 -0.366 0.000 2.850 287 G HA2 0.224 4.184 3.960 -0.000 0.000 0.211 287 G HA3 0.224 4.184 3.960 -0.000 0.000 0.211 287 G C 0.392 175.357 174.900 0.109 0.000 1.124 287 G CA 0.059 45.079 45.100 -0.133 0.000 0.769 287 G HN 0.604 nan 8.290 nan 0.000 0.535 288 L N 1.965 123.218 121.223 0.050 0.000 2.395 288 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 288 L C -1.131 175.795 176.870 0.093 0.000 1.133 288 L CA -1.902 52.980 54.840 0.070 0.000 0.812 288 L CB 1.921 43.961 42.059 -0.031 0.000 1.125 288 L HN 0.006 nan 8.230 nan 0.000 0.452 289 P HA 0.142 nan 4.420 nan 0.000 0.331 289 P C 0.263 177.469 177.300 -0.156 0.000 1.426 289 P CA 0.360 63.194 63.100 -0.444 0.000 0.880 289 P CB 0.599 31.956 31.700 -0.572 0.000 2.175 290 G N -2.789 105.941 108.800 -0.117 0.000 3.268 290 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.220 290 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.220 290 G C -0.695 174.217 174.900 0.020 0.000 0.942 290 G CA -0.075 44.996 45.100 -0.048 0.000 0.918 290 G HN 0.512 nan 8.290 nan 0.000 0.658 291 E N -1.772 118.464 120.200 0.060 0.000 7.594 291 E HA -0.057 4.293 4.350 -0.000 0.000 0.456 291 E C -0.266 176.478 176.600 0.240 0.000 0.371 291 E CA 1.232 57.711 56.400 0.130 0.000 0.673 291 E CB -0.833 28.952 29.700 0.141 0.000 0.967 291 E HN 1.713 nan 8.360 nan 0.000 0.264 292 Y N -0.552 119.802 120.300 0.090 0.000 2.982 292 Y HA 0.648 5.198 4.550 -0.000 0.000 0.355 292 Y C -1.962 173.922 175.900 -0.027 0.000 1.408 292 Y CA -1.171 56.851 58.100 -0.131 0.000 1.107 292 Y CB 1.075 39.456 38.460 -0.132 0.000 2.117 292 Y HN 0.603 nan 8.280 nan 0.000 0.411 293 W N 3.547 124.621 121.300 -0.378 0.000 3.028 293 W HA 0.463 5.123 4.660 -0.000 0.000 0.315 293 W C -2.111 174.315 176.519 -0.156 0.000 1.062 293 W CA -0.769 56.352 57.345 -0.373 0.000 1.226 293 W CB 1.444 30.542 29.460 -0.604 0.000 1.100 293 W HN 0.887 nan 8.180 nan 0.000 0.364 294 L N 4.578 125.641 121.223 -0.267 0.000 2.492 294 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 294 L C 1.286 177.876 176.870 -0.467 0.000 1.240 294 L CA 1.284 55.993 54.840 -0.218 0.000 0.831 294 L CB 0.498 42.504 42.059 -0.088 0.000 1.100 294 L HN 0.519 nan 8.230 nan 0.000 0.505 295 G N 3.062 111.665 108.800 -0.327 0.000 2.224 295 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.239 295 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.239 295 G C 0.680 175.365 174.900 -0.357 0.000 1.240 295 G CA 0.416 45.348 45.100 -0.280 0.000 0.896 295 G HN 0.987 nan 8.290 nan 0.000 0.496 296 N N 1.533 120.022 118.700 -0.351 0.000 2.018 296 N HA -0.176 4.564 4.740 -0.000 0.000 0.196 296 N C 1.547 176.824 175.510 -0.389 0.000 1.043 296 N CA 1.386 54.093 53.050 -0.572 0.000 0.856 296 N CB -0.040 37.693 38.487 -1.258 0.000 1.042 296 N HN 0.558 nan 8.380 nan 0.000 0.423 297 D N 0.829 121.109 120.400 -0.200 0.000 2.191 297 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 297 D C 1.686 177.944 176.300 -0.070 0.000 1.003 297 D CA 1.363 55.357 54.000 -0.009 0.000 0.867 297 D CB -0.115 40.709 40.800 0.039 0.000 0.926 297 D HN 0.385 nan 8.370 nan 0.000 0.450 298 K N 0.206 120.507 120.400 -0.165 0.000 2.007 298 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 298 K C 2.419 178.958 176.600 -0.101 0.000 1.047 298 K CA 0.636 56.837 56.287 -0.144 0.000 0.937 298 K CB -0.112 32.190 32.500 -0.330 0.000 0.718 298 K HN 0.150 nan 8.250 nan 0.000 0.438 299 I N 1.667 122.127 120.570 -0.184 0.000 2.194 299 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 299 I C 2.674 178.709 176.117 -0.136 0.000 1.093 299 I CA 1.627 62.825 61.300 -0.170 0.000 1.355 299 I CB -0.833 37.011 38.000 -0.261 0.000 1.046 299 I HN 0.243 nan 8.210 nan 0.000 0.413 300 S N 0.589 116.228 115.700 -0.101 0.000 2.338 300 S HA -0.287 4.183 4.470 -0.000 0.000 0.218 300 S C 2.072 176.646 174.600 -0.043 0.000 1.032 300 S CA 1.179 59.354 58.200 -0.042 0.000 0.999 300 S CB -0.746 62.509 63.200 0.091 0.000 0.905 300 S HN 0.501 nan 8.310 nan 0.000 0.439 301 Q N 0.350 120.142 119.800 -0.013 0.000 2.197 301 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 301 Q C 2.112 178.106 176.000 -0.011 0.000 0.984 301 Q CA 1.395 57.198 55.803 0.000 0.000 0.869 301 Q CB -0.323 28.428 28.738 0.022 0.000 0.906 301 Q HN 0.534 nan 8.270 nan 0.000 0.426 302 L N 0.199 121.410 121.223 -0.019 0.000 1.961 302 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 302 L C 2.830 179.667 176.870 -0.054 0.000 1.072 302 L CA 2.520 57.351 54.840 -0.016 0.000 0.749 302 L CB -1.312 40.746 42.059 -0.002 0.000 0.889 302 L HN 0.415 nan 8.230 nan 0.000 0.432 303 T N -2.446 112.043 114.554 -0.108 0.000 2.684 303 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 303 T C 1.793 176.430 174.700 -0.105 0.000 1.036 303 T CA 1.021 63.033 62.100 -0.147 0.000 1.148 303 T CB -0.607 68.078 68.868 -0.305 0.000 0.863 303 T HN 0.218 nan 8.240 nan 0.000 0.436 304 R N 1.238 121.687 120.500 -0.086 0.000 2.514 304 R HA 0.214 4.554 4.340 -0.000 0.000 0.216 304 R C 0.350 176.627 176.300 -0.038 0.000 1.295 304 R CA 0.348 56.416 56.100 -0.054 0.000 1.246 304 R CB -0.580 29.701 30.300 -0.031 0.000 1.057 304 R HN 0.541 nan 8.270 nan 0.000 0.490 305 M N -0.119 119.454 119.600 -0.044 0.000 3.731 305 M HA 0.252 4.732 4.480 -0.000 0.000 0.442 305 M C -0.314 175.956 176.300 -0.049 0.000 1.776 305 M CA -0.372 54.907 55.300 -0.035 0.000 0.646 305 M CB 2.016 34.601 32.600 -0.024 0.000 1.439 305 M HN 0.253 nan 8.290 nan 0.000 0.523 306 G N 1.737 110.503 108.800 -0.057 0.000 2.335 306 G HA2 0.062 4.022 3.960 -0.000 0.000 0.592 306 G HA3 0.062 4.022 3.960 -0.000 0.000 0.592 306 G C -3.500 171.349 174.900 -0.084 0.000 1.442 306 G CA -1.122 43.931 45.100 -0.078 0.000 0.976 306 G HN 0.097 nan 8.290 nan 0.000 0.652 307 P HA 0.462 nan 4.420 nan 0.000 0.271 307 P C -0.223 177.059 177.300 -0.031 0.000 1.216 307 P CA 0.378 63.439 63.100 -0.065 0.000 0.776 307 P CB 1.209 32.878 31.700 -0.052 0.000 0.881 308 T N 1.085 115.650 114.554 0.019 0.000 2.864 308 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 308 T C -0.471 174.362 174.700 0.222 0.000 1.166 308 T CA -0.769 61.388 62.100 0.095 0.000 1.007 308 T CB 2.082 70.988 68.868 0.064 0.000 1.219 308 T HN 0.549 nan 8.240 nan 0.000 0.506 309 E N 0.339 120.712 120.200 0.287 0.000 2.433 309 E HA 0.818 5.168 4.350 -0.000 0.000 0.273 309 E C -1.709 175.116 176.600 0.375 0.000 0.950 309 E CA -1.158 55.464 56.400 0.370 0.000 0.796 309 E CB 2.097 32.065 29.700 0.446 0.000 1.330 309 E HN 0.360 nan 8.360 nan 0.000 0.455 310 L N 1.105 122.459 121.223 0.219 0.000 2.388 310 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 310 L C -2.021 174.660 176.870 -0.315 0.000 0.998 310 L CA -0.952 53.883 54.840 -0.009 0.000 0.817 310 L CB 2.141 43.981 42.059 -0.364 0.000 1.338 310 L HN 0.662 nan 8.230 nan 0.000 0.414 311 L N 5.525 126.472 121.223 -0.461 0.000 2.372 311 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 311 L C -1.467 175.158 176.870 -0.408 0.000 0.989 311 L CA -0.019 54.424 54.840 -0.661 0.000 0.841 311 L CB 1.204 42.543 42.059 -1.199 0.000 1.225 311 L HN 0.547 nan 8.230 nan 0.000 0.414 312 I N 5.552 125.937 120.570 -0.309 0.000 2.523 312 I HA 0.251 4.421 4.170 -0.000 0.000 0.281 312 I C 0.278 176.191 176.117 -0.341 0.000 1.126 312 I CA -0.484 60.661 61.300 -0.258 0.000 1.187 312 I CB 0.436 38.334 38.000 -0.171 0.000 1.478 312 I HN 0.686 nan 8.210 nan 0.000 0.522 313 E N 6.832 126.841 120.200 -0.317 0.000 2.369 313 E HA 0.683 5.033 4.350 -0.000 0.000 0.255 313 E C -0.236 176.182 176.600 -0.304 0.000 1.172 313 E CA -0.640 55.563 56.400 -0.328 0.000 0.932 313 E CB 1.365 30.897 29.700 -0.280 0.000 1.040 313 E HN 0.538 nan 8.360 nan 0.000 0.454 314 M N -1.382 118.024 119.600 -0.323 0.000 3.015 314 M HA 0.407 4.887 4.480 -0.000 0.000 0.272 314 M C -2.132 174.011 176.300 -0.262 0.000 1.085 314 M CA -0.943 54.210 55.300 -0.245 0.000 0.795 314 M CB 1.991 34.467 32.600 -0.206 0.000 1.632 314 M HN 0.745 nan 8.290 nan 0.000 0.535 315 E N -0.365 119.771 120.200 -0.107 0.000 2.380 315 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 315 E C -1.949 174.768 176.600 0.195 0.000 0.999 315 E CA -0.948 55.451 56.400 -0.002 0.000 0.800 315 E CB 1.753 31.417 29.700 -0.060 0.000 1.228 315 E HN 0.700 nan 8.360 nan 0.000 0.436 316 D N 1.061 121.749 120.400 0.480 0.000 2.403 316 D HA 0.048 4.688 4.640 -0.000 0.000 0.278 316 D C -0.164 176.278 176.300 0.237 0.000 1.230 316 D CA -0.481 53.832 54.000 0.522 0.000 1.062 316 D CB 0.164 41.301 40.800 0.562 0.000 1.119 316 D HN 0.643 nan 8.370 nan 0.000 0.557 317 W N -1.065 120.436 121.300 0.334 0.000 3.305 317 W HA 0.347 5.007 4.660 -0.000 0.000 0.392 317 W C 1.649 178.284 176.519 0.193 0.000 1.121 317 W CA -0.545 56.932 57.345 0.220 0.000 1.909 317 W CB 0.090 29.658 29.460 0.180 0.000 1.065 317 W HN 0.349 nan 8.180 nan 0.000 0.714 318 K N -0.251 120.360 120.400 0.353 0.000 2.402 318 K HA 0.276 4.596 4.320 -0.000 0.000 0.203 318 K C 1.660 178.372 176.600 0.187 0.000 1.077 318 K CA 0.891 57.323 56.287 0.242 0.000 1.051 318 K CB 0.442 33.063 32.500 0.202 0.000 0.907 318 K HN 0.156 nan 8.250 nan 0.000 0.554 319 G N 1.070 109.978 108.800 0.180 0.000 2.527 319 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 319 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 319 G C -0.318 174.655 174.900 0.122 0.000 1.177 319 G CA 0.087 45.257 45.100 0.117 0.000 0.695 319 G HN 0.438 nan 8.290 nan 0.000 0.517 320 D N 2.381 122.894 120.400 0.189 0.000 2.752 320 D HA 0.184 4.824 4.640 -0.000 0.000 0.225 320 D C 0.575 176.928 176.300 0.089 0.000 1.104 320 D CA 1.150 55.277 54.000 0.211 0.000 0.832 320 D CB 0.454 41.499 40.800 0.408 0.000 1.161 320 D HN 0.451 nan 8.370 nan 0.000 0.505 321 K N 0.802 121.132 120.400 -0.116 0.000 2.281 321 K HA 0.666 4.986 4.320 -0.000 0.000 0.242 321 K C -0.235 176.050 176.600 -0.524 0.000 0.971 321 K CA -0.901 55.188 56.287 -0.329 0.000 0.834 321 K CB 2.186 34.561 32.500 -0.209 0.000 1.181 321 K HN 0.287 nan 8.250 nan 0.000 0.435 322 V N -1.676 117.832 119.914 -0.677 0.000 3.156 322 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 322 V C -1.924 173.838 176.094 -0.555 0.000 1.468 322 V CA -1.163 60.737 62.300 -0.667 0.000 1.047 322 V CB 1.846 33.036 31.823 -1.054 0.000 1.078 322 V HN 0.898 nan 8.190 nan 0.000 0.468 323 K N -0.251 119.865 120.400 -0.474 0.000 2.809 323 K HA 0.940 5.260 4.320 -0.000 0.000 0.293 323 K C -0.987 175.437 176.600 -0.294 0.000 1.061 323 K CA 0.118 56.156 56.287 -0.415 0.000 0.837 323 K CB 0.972 33.279 32.500 -0.320 0.000 1.524 323 K HN 2.153 nan 8.250 nan 0.000 0.370 324 A N 0.307 122.998 122.820 -0.215 0.000 2.386 324 A HA 0.801 5.121 4.320 -0.000 0.000 0.308 324 A C -1.406 176.210 177.584 0.053 0.000 1.128 324 A CA -0.561 51.487 52.037 0.018 0.000 0.789 324 A CB 1.227 20.444 19.000 0.361 0.000 1.325 324 A HN 0.674 nan 8.150 nan 0.000 0.437 325 H N 0.218 119.281 119.070 -0.012 0.000 3.017 325 H HA 0.419 4.975 4.556 -0.000 0.000 0.340 325 H C -2.139 173.250 175.328 0.101 0.000 1.014 325 H CA -0.049 56.032 56.048 0.054 0.000 1.341 325 H CB 1.248 30.956 29.762 -0.090 0.000 1.739 325 H HN 0.574 nan 8.280 nan 0.000 0.506 326 Y N 1.846 122.173 120.300 0.044 0.000 2.426 326 Y HA 0.233 4.783 4.550 -0.000 0.000 0.325 326 Y C 1.234 177.266 175.900 0.219 0.000 0.989 326 Y CA -0.854 57.327 58.100 0.136 0.000 1.284 326 Y CB 1.850 40.355 38.460 0.075 0.000 1.104 326 Y HN 0.842 nan 8.280 nan 0.000 0.481 327 G N 1.615 110.660 108.800 0.408 0.000 3.262 327 G HA2 0.350 4.310 3.960 -0.000 0.000 0.222 327 G HA3 0.350 4.310 3.960 -0.000 0.000 0.222 327 G C 0.472 175.499 174.900 0.211 0.000 1.269 327 G CA 0.409 45.812 45.100 0.505 0.000 1.032 327 G HN 0.834 nan 8.290 nan 0.000 0.502 328 G N -0.361 108.581 108.800 0.237 0.000 2.460 328 G HA2 0.429 4.389 3.960 -0.000 0.000 0.299 328 G HA3 0.429 4.389 3.960 -0.000 0.000 0.299 328 G C -1.360 173.703 174.900 0.272 0.000 1.592 328 G CA -0.705 44.475 45.100 0.134 0.000 1.008 328 G HN 0.154 nan 8.290 nan 0.000 0.513 329 F N 2.592 122.568 119.950 0.042 0.000 2.532 329 F HA 0.841 5.368 4.527 -0.000 0.000 0.321 329 F C -0.329 175.454 175.800 -0.030 0.000 1.089 329 F CA -0.767 57.229 58.000 -0.006 0.000 0.926 329 F CB 2.825 41.822 39.000 -0.004 0.000 1.168 329 F HN 0.431 nan 8.300 nan 0.000 0.459 330 T N 5.305 119.606 114.554 -0.423 0.000 3.933 330 T HA 0.440 4.790 4.350 -0.000 0.000 0.357 330 T C -1.859 172.598 174.700 -0.406 0.000 1.077 330 T CA -0.632 61.199 62.100 -0.448 0.000 1.082 330 T CB 0.423 69.193 68.868 -0.163 0.000 1.158 330 T HN 0.645 nan 8.240 nan 0.000 0.472 331 V N 3.080 122.744 119.914 -0.416 0.000 2.435 331 V HA 0.725 4.845 4.120 -0.000 0.000 0.290 331 V C 0.219 176.326 176.094 0.022 0.000 1.030 331 V CA -0.997 61.233 62.300 -0.117 0.000 0.881 331 V CB 1.576 33.399 31.823 -0.000 0.000 0.983 331 V HN 0.851 nan 8.190 nan 0.000 0.445 332 Q N 3.018 122.897 119.800 0.132 0.000 2.396 332 Q HA 0.270 4.610 4.340 -0.000 0.000 0.221 332 Q C 0.324 176.443 176.000 0.199 0.000 1.025 332 Q CA -0.232 55.647 55.803 0.127 0.000 0.946 332 Q CB 0.686 29.492 28.738 0.114 0.000 1.224 332 Q HN 1.012 nan 8.270 nan 0.000 0.539 333 N N 0.087 118.854 118.700 0.112 0.000 2.381 333 N HA -0.118 4.622 4.740 -0.000 0.000 0.241 333 N C 0.660 176.140 175.510 -0.050 0.000 1.279 333 N CA -0.015 53.099 53.050 0.107 0.000 0.896 333 N CB 0.799 39.318 38.487 0.053 0.000 1.118 333 N HN 0.633 nan 8.380 nan 0.000 0.438 334 E N 0.834 120.970 120.200 -0.107 0.000 2.233 334 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 334 E C 1.425 177.861 176.600 -0.274 0.000 1.004 334 E CA 1.531 57.625 56.400 -0.509 0.000 0.819 334 E CB -0.209 29.439 29.700 -0.086 0.000 0.738 334 E HN 0.751 nan 8.360 nan 0.000 0.478 335 A N 0.745 123.489 122.820 -0.126 0.000 2.121 335 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 335 A C 0.983 178.487 177.584 -0.133 0.000 1.154 335 A CA 0.787 52.764 52.037 -0.099 0.000 0.679 335 A CB 0.016 18.986 19.000 -0.050 0.000 0.795 335 A HN 0.164 nan 8.150 nan 0.000 0.458 336 N N 0.115 118.725 118.700 -0.150 0.000 2.735 336 N HA 0.186 4.926 4.740 -0.000 0.000 0.312 336 N C -0.793 174.582 175.510 -0.226 0.000 1.843 336 N CA -0.184 52.767 53.050 -0.164 0.000 0.945 336 N CB 0.626 39.085 38.487 -0.047 0.000 1.299 336 N HN 0.340 nan 8.380 nan 0.000 0.489 337 K N 0.355 120.576 120.400 -0.297 0.000 2.945 337 K HA -0.249 4.071 4.320 -0.000 0.000 0.248 337 K C -0.844 175.859 176.600 0.172 0.000 0.911 337 K CA 0.507 56.699 56.287 -0.160 0.000 0.672 337 K CB -1.540 30.660 32.500 -0.501 0.000 1.291 337 K HN 0.373 nan 8.250 nan 0.000 0.483 338 Y N -1.481 118.970 120.300 0.252 0.000 2.988 338 Y HA -0.311 4.239 4.550 -0.000 0.000 0.193 338 Y C 1.026 177.226 175.900 0.501 0.000 1.388 338 Y CA 0.997 59.282 58.100 0.309 0.000 0.904 338 Y CB -2.076 36.526 38.460 0.237 0.000 1.297 338 Y HN 0.425 nan 8.280 nan 0.000 0.432 339 Q N 0.745 120.846 119.800 0.501 0.000 2.841 339 Q HA 0.537 4.877 4.340 -0.000 0.000 0.198 339 Q C 0.227 176.372 176.000 0.242 0.000 1.135 339 Q CA -0.016 56.081 55.803 0.489 0.000 1.167 339 Q CB 0.635 29.603 28.738 0.384 0.000 1.288 339 Q HN 0.598 nan 8.270 nan 0.000 0.670 340 I N 0.567 121.140 120.570 0.006 0.000 2.608 340 I HA 0.167 4.337 4.170 -0.000 0.000 0.280 340 I C -1.589 174.446 176.117 -0.136 0.000 1.186 340 I CA -0.165 60.973 61.300 -0.271 0.000 1.081 340 I CB 1.335 38.725 38.000 -1.017 0.000 1.272 340 I HN 0.385 nan 8.210 nan 0.000 0.460 341 S N 7.162 122.836 115.700 -0.044 0.000 2.466 341 S HA 0.440 4.910 4.470 -0.000 0.000 0.313 341 S C -0.228 174.420 174.600 0.080 0.000 1.078 341 S CA -0.592 57.617 58.200 0.015 0.000 1.115 341 S CB 0.895 64.108 63.200 0.021 0.000 1.006 341 S HN 0.512 nan 8.310 nan 0.000 0.487 342 V N 2.032 122.006 119.914 0.100 0.000 2.459 342 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 342 V C -0.560 175.708 176.094 0.291 0.000 1.029 342 V CA -0.724 61.699 62.300 0.205 0.000 0.874 342 V CB 1.598 33.449 31.823 0.047 0.000 0.985 342 V HN 0.795 nan 8.190 nan 0.000 0.438 343 N N 2.571 121.466 118.700 0.326 0.000 3.278 343 N HA 0.447 5.187 4.740 -0.000 0.000 0.307 343 N C -1.099 174.526 175.510 0.191 0.000 1.551 343 N CA -0.722 52.468 53.050 0.233 0.000 0.794 343 N CB 0.969 39.529 38.487 0.122 0.000 1.770 343 N HN 0.631 nan 8.380 nan 0.000 0.612 344 K N -0.321 120.133 120.400 0.090 0.000 4.361 344 K HA -0.230 4.090 4.320 -0.000 0.000 0.294 344 K C -0.967 175.588 176.600 -0.075 0.000 0.970 344 K CA 0.333 56.654 56.287 0.055 0.000 0.913 344 K CB -2.294 30.266 32.500 0.099 0.000 1.583 344 K HN 0.671 nan 8.250 nan 0.000 0.438 345 Y N 0.988 121.116 120.300 -0.287 0.000 2.281 345 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 345 Y C 1.054 176.822 175.900 -0.220 0.000 1.304 345 Y CA 0.176 57.969 58.100 -0.510 0.000 1.465 345 Y CB 0.740 38.984 38.460 -0.359 0.000 1.350 345 Y HN 0.452 nan 8.280 nan 0.000 0.575 346 R N 0.330 119.985 120.500 -1.408 0.000 3.091 346 R HA 0.436 4.776 4.340 -0.000 0.000 0.266 346 R C -0.504 175.198 176.300 -0.997 0.000 0.981 346 R CA -0.516 55.085 56.100 -0.831 0.000 0.845 346 R CB 0.351 30.449 30.300 -0.336 0.000 1.498 346 R HN 1.131 nan 8.270 nan 0.000 0.437 347 G N 0.502 109.041 108.800 -0.434 0.000 2.977 347 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.308 347 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.308 347 G C -0.418 174.372 174.900 -0.183 0.000 1.491 347 G CA 0.189 45.124 45.100 -0.274 0.000 0.971 347 G HN 0.737 nan 8.290 nan 0.000 0.557 348 T N -2.446 112.057 114.554 -0.085 0.000 2.770 348 T HA 0.892 5.242 4.350 -0.000 0.000 0.283 348 T C 0.612 175.280 174.700 -0.054 0.000 0.988 348 T CA 0.486 62.593 62.100 0.013 0.000 0.957 348 T CB 1.779 70.645 68.868 -0.002 0.000 0.930 348 T HN 2.486 nan 8.240 nan 0.000 0.443 349 A N 2.058 124.917 122.820 0.064 0.000 2.312 349 A HA 0.626 4.945 4.320 -0.000 0.000 0.189 349 A C 0.818 178.555 177.584 0.255 0.000 2.525 349 A CA 0.158 52.162 52.037 -0.055 0.000 1.466 349 A CB -0.458 18.285 19.000 -0.429 0.000 1.089 349 A HN 2.380 nan 8.150 nan 0.000 0.415 350 G N -0.131 108.912 108.800 0.405 0.000 3.239 350 G HA2 0.103 4.063 3.960 -0.000 0.000 0.666 350 G HA3 0.103 4.063 3.960 -0.000 0.000 0.666 350 G C -0.634 174.558 174.900 0.486 0.000 1.313 350 G CA 0.037 45.417 45.100 0.467 0.000 1.001 350 G HN 0.694 nan 8.290 nan 0.000 0.573 351 N N 1.008 119.688 118.700 -0.033 0.000 3.111 351 N HA 0.342 5.082 4.740 -0.000 0.000 0.302 351 N C 1.594 177.166 175.510 0.105 0.000 1.317 351 N CA 0.310 53.235 53.050 -0.209 0.000 1.151 351 N CB -0.057 37.958 38.487 -0.787 0.000 1.456 351 N HN 0.812 nan 8.380 nan 0.000 0.547 352 A N 0.867 123.838 122.820 0.252 0.000 2.268 352 A HA 0.108 4.428 4.320 -0.000 0.000 0.221 352 A C 1.114 178.795 177.584 0.161 0.000 1.287 352 A CA 0.166 52.235 52.037 0.054 0.000 0.902 352 A CB -0.105 18.720 19.000 -0.292 0.000 0.877 352 A HN 0.546 nan 8.150 nan 0.000 0.487 353 L N -1.799 119.600 121.223 0.293 0.000 2.920 353 L HA 0.300 4.640 4.340 -0.000 0.000 0.257 353 L C 1.647 178.683 176.870 0.276 0.000 1.150 353 L CA 0.400 55.441 54.840 0.336 0.000 0.959 353 L CB 0.246 42.418 42.059 0.189 0.000 1.321 353 L HN 0.691 nan 8.230 nan 0.000 0.555 354 M N -4.856 114.879 119.600 0.225 0.000 2.088 354 M HA 0.346 4.826 4.480 -0.000 0.000 0.410 354 M C -0.560 175.778 176.300 0.063 0.000 0.861 354 M CA 0.222 55.611 55.300 0.150 0.000 1.102 354 M CB 0.718 33.449 32.600 0.217 0.000 2.196 354 M HN -0.233 nan 8.290 nan 0.000 0.741 355 D N 1.735 122.155 120.400 0.033 0.000 2.469 355 D HA 0.431 5.071 4.640 -0.000 0.000 0.213 355 D C 1.073 177.359 176.300 -0.023 0.000 1.135 355 D CA 1.189 55.179 54.000 -0.016 0.000 0.834 355 D CB 1.360 42.122 40.800 -0.065 0.000 1.009 355 D HN 0.624 nan 8.370 nan 0.000 0.507 356 G N 1.277 110.068 108.800 -0.014 0.000 2.698 356 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.233 356 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.233 356 G C 0.072 174.945 174.900 -0.045 0.000 1.352 356 G CA -0.394 44.675 45.100 -0.052 0.000 0.879 356 G HN 0.459 nan 8.290 nan 0.000 0.567 357 A N -0.655 122.122 122.820 -0.072 0.000 2.302 357 A HA 0.760 5.080 4.320 -0.000 0.000 0.285 357 A C 1.599 179.159 177.584 -0.040 0.000 1.105 357 A CA 1.047 53.047 52.037 -0.062 0.000 0.816 357 A CB 0.922 19.861 19.000 -0.101 0.000 1.067 357 A HN 2.302 nan 8.150 nan 0.000 0.489 358 S N 0.497 116.189 115.700 -0.012 0.000 2.446 358 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 358 S C 0.903 175.493 174.600 -0.018 0.000 1.016 358 S CA 0.754 58.952 58.200 -0.003 0.000 0.943 358 S CB -0.268 62.952 63.200 0.032 0.000 0.786 358 S HN 0.741 nan 8.310 nan 0.000 0.508 359 Q N 1.047 120.829 119.800 -0.031 0.000 2.265 359 Q HA 0.387 4.727 4.340 -0.000 0.000 0.217 359 Q C -0.988 174.976 176.000 -0.061 0.000 0.916 359 Q CA 0.072 55.849 55.803 -0.044 0.000 0.948 359 Q CB -0.386 28.319 28.738 -0.055 0.000 1.020 359 Q HN 0.430 nan 8.270 nan 0.000 0.462 360 L N -0.456 120.732 121.223 -0.059 0.000 2.510 360 L HA 0.617 4.957 4.340 -0.000 0.000 0.252 360 L C -0.933 175.904 176.870 -0.054 0.000 1.091 360 L CA -0.936 53.864 54.840 -0.067 0.000 0.888 360 L CB 1.576 43.580 42.059 -0.091 0.000 1.507 360 L HN 0.029 nan 8.230 nan 0.000 0.407 361 M N -0.399 119.168 119.600 -0.056 0.000 2.520 361 M HA 0.746 5.226 4.480 -0.000 0.000 0.280 361 M C 0.096 176.367 176.300 -0.049 0.000 1.232 361 M CA 0.402 55.675 55.300 -0.046 0.000 0.892 361 M CB 1.671 34.249 32.600 -0.037 0.000 1.728 361 M HN 0.926 nan 8.290 nan 0.000 0.475 362 G N 3.075 111.850 108.800 -0.042 0.000 2.582 362 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.300 362 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.300 362 G C 0.472 175.341 174.900 -0.052 0.000 1.300 362 G CA 1.177 46.252 45.100 -0.042 0.000 0.959 362 G HN 1.369 nan 8.290 nan 0.000 0.548 363 E N -0.415 119.754 120.200 -0.051 0.000 2.279 363 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 363 E C 1.895 178.447 176.600 -0.079 0.000 1.028 363 E CA 1.807 58.171 56.400 -0.059 0.000 0.830 363 E CB -0.275 29.392 29.700 -0.054 0.000 0.736 363 E HN 0.449 nan 8.360 nan 0.000 0.478 364 N N 0.667 119.317 118.700 -0.083 0.000 2.171 364 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 364 N C 1.848 177.290 175.510 -0.114 0.000 1.021 364 N CA 1.283 54.270 53.050 -0.105 0.000 0.854 364 N CB -0.211 38.217 38.487 -0.099 0.000 0.994 364 N HN 0.294 nan 8.380 nan 0.000 0.426 365 R N 0.820 121.264 120.500 -0.093 0.000 2.055 365 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 365 R C 1.700 177.944 176.300 -0.092 0.000 1.135 365 R CA 1.682 57.727 56.100 -0.093 0.000 0.959 365 R CB -0.480 29.778 30.300 -0.070 0.000 0.854 365 R HN 0.203 nan 8.270 nan 0.000 0.431 366 T N -0.556 113.953 114.554 -0.076 0.000 3.219 366 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 366 T C 1.492 176.142 174.700 -0.082 0.000 1.178 366 T CA 1.045 63.103 62.100 -0.069 0.000 1.057 366 T CB -0.301 68.536 68.868 -0.052 0.000 0.919 366 T HN 0.504 nan 8.240 nan 0.000 0.545 367 M N 0.373 119.910 119.600 -0.105 0.000 2.404 367 M HA 0.340 4.820 4.480 -0.000 0.000 0.271 367 M C 0.931 177.143 176.300 -0.148 0.000 1.128 367 M CA -0.056 55.174 55.300 -0.116 0.000 0.982 367 M CB 0.355 32.879 32.600 -0.127 0.000 1.445 367 M HN 0.149 nan 8.290 nan 0.000 0.495 368 T N -1.327 113.129 114.554 -0.162 0.000 3.296 368 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 368 T C -0.054 174.472 174.700 -0.290 0.000 1.014 368 T CA -0.474 61.489 62.100 -0.228 0.000 0.920 368 T CB -0.375 68.361 68.868 -0.220 0.000 1.143 368 T HN 0.394 nan 8.240 nan 0.000 0.522 369 I N 2.805 123.252 120.570 -0.205 0.000 2.301 369 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 369 I C 1.428 177.455 176.117 -0.149 0.000 1.046 369 I CA -0.899 60.315 61.300 -0.143 0.000 1.282 369 I CB 0.802 38.768 38.000 -0.057 0.000 1.409 369 I HN 0.346 nan 8.210 nan 0.000 0.484 370 H N 3.414 122.524 119.070 0.066 0.000 2.423 370 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 370 H C 0.906 176.219 175.328 -0.025 0.000 1.075 370 H CA 0.449 56.537 56.048 0.066 0.000 1.342 370 H CB -0.053 29.777 29.762 0.113 0.000 1.395 370 H HN 0.527 nan 8.280 nan 0.000 0.530 371 N N 0.748 119.497 118.700 0.082 0.000 2.359 371 N HA -0.063 4.677 4.740 -0.000 0.000 0.261 371 N C 1.180 176.683 175.510 -0.012 0.000 1.267 371 N CA 1.299 54.360 53.050 0.018 0.000 0.864 371 N CB 0.164 38.687 38.487 0.059 0.000 1.063 371 N HN 0.579 nan 8.380 nan 0.000 0.474 372 G N 2.363 111.145 108.800 -0.030 0.000 2.162 372 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 372 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 372 G C 0.314 175.162 174.900 -0.086 0.000 0.976 372 G CA 0.577 45.658 45.100 -0.031 0.000 0.655 372 G HN 0.518 nan 8.290 nan 0.000 0.533 373 M N -0.408 119.165 119.600 -0.045 0.000 2.219 373 M HA 0.653 5.133 4.480 -0.000 0.000 0.280 373 M C 0.886 177.312 176.300 0.210 0.000 1.189 373 M CA -0.808 54.454 55.300 -0.063 0.000 1.010 373 M CB -0.142 32.504 32.600 0.076 0.000 1.422 373 M HN 0.065 nan 8.290 nan 0.000 0.504 374 F N -0.901 119.230 119.950 0.303 0.000 2.509 374 F HA 0.459 4.986 4.527 -0.000 0.000 0.334 374 F C -0.262 175.811 175.800 0.455 0.000 1.060 374 F CA -1.020 57.215 58.000 0.391 0.000 0.997 374 F CB 1.254 40.424 39.000 0.282 0.000 1.271 374 F HN 0.268 nan 8.300 nan 0.000 0.488 375 F N 1.387 121.663 119.950 0.544 0.000 2.411 375 F HA 0.418 4.945 4.527 -0.000 0.000 0.350 375 F C 0.054 176.062 175.800 0.346 0.000 1.114 375 F CA -0.021 58.086 58.000 0.178 0.000 1.135 375 F CB 1.027 40.014 39.000 -0.020 0.000 1.120 375 F HN 0.225 nan 8.300 nan 0.000 0.495 376 S N 3.490 119.010 115.700 -0.301 0.000 2.568 376 S HA 0.860 5.330 4.470 -0.000 0.000 0.293 376 S C -0.966 173.591 174.600 -0.072 0.000 1.089 376 S CA -0.360 57.877 58.200 0.061 0.000 0.945 376 S CB 1.392 64.719 63.200 0.211 0.000 1.077 376 S HN 0.765 nan 8.310 nan 0.000 0.485 377 T N 1.607 116.309 114.554 0.247 0.000 2.883 377 T HA 0.316 4.666 4.350 -0.000 0.000 0.301 377 T C 0.323 175.255 174.700 0.387 0.000 1.158 377 T CA -0.709 61.581 62.100 0.317 0.000 1.007 377 T CB 0.795 69.960 68.868 0.494 0.000 1.186 377 T HN 0.762 nan 8.240 nan 0.000 0.499 378 Y N -0.087 120.306 120.300 0.155 0.000 2.688 378 Y HA 0.106 4.656 4.550 -0.000 0.000 0.311 378 Y C 1.294 177.258 175.900 0.106 0.000 1.185 378 Y CA 0.346 58.514 58.100 0.114 0.000 1.336 378 Y CB -0.027 38.501 38.460 0.113 0.000 1.015 378 Y HN 0.623 nan 8.280 nan 0.000 0.522 379 D N 0.834 121.272 120.400 0.063 0.000 2.423 379 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 379 D C -0.139 176.165 176.300 0.005 0.000 1.068 379 D CA 0.260 54.210 54.000 -0.084 0.000 0.860 379 D CB 0.506 41.345 40.800 0.066 0.000 0.992 379 D HN 0.374 nan 8.370 nan 0.000 0.504 380 R N 0.968 121.526 120.500 0.096 0.000 2.542 380 R HA 0.123 4.463 4.340 -0.000 0.000 0.284 380 R C -1.779 174.571 176.300 0.084 0.000 1.167 380 R CA -0.652 55.448 56.100 0.001 0.000 1.000 380 R CB 1.528 31.709 30.300 -0.198 0.000 1.229 380 R HN -0.110 nan 8.270 nan 0.000 0.416 381 D N 1.596 122.020 120.400 0.040 0.000 2.295 381 D HA 0.181 4.821 4.640 -0.000 0.000 0.248 381 D C -0.096 176.270 176.300 0.110 0.000 1.154 381 D CA 0.046 54.094 54.000 0.081 0.000 0.857 381 D CB 0.857 41.674 40.800 0.028 0.000 1.117 381 D HN 0.389 nan 8.370 nan 0.000 0.468 382 N N 2.840 121.659 118.700 0.198 0.000 2.307 382 N HA 0.035 4.775 4.740 -0.000 0.000 0.248 382 N C -0.774 174.925 175.510 0.315 0.000 1.322 382 N CA -0.323 52.900 53.050 0.288 0.000 0.861 382 N CB 0.559 39.273 38.487 0.378 0.000 1.303 382 N HN 0.539 nan 8.380 nan 0.000 0.498 383 D N -1.007 119.542 120.400 0.249 0.000 2.369 383 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 383 D C 1.422 177.841 176.300 0.198 0.000 1.271 383 D CA -0.233 53.916 54.000 0.249 0.000 0.942 383 D CB 0.406 41.368 40.800 0.270 0.000 1.129 383 D HN -0.015 nan 8.370 nan 0.000 0.476 384 G N -1.679 107.224 108.800 0.172 0.000 3.141 384 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 384 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 384 G C -0.574 174.435 174.900 0.182 0.000 1.170 384 G CA -0.589 44.578 45.100 0.111 0.000 0.769 384 G HN 0.436 nan 8.290 nan 0.000 0.546 385 W N 3.121 124.427 121.300 0.010 0.000 2.367 385 W HA 0.534 5.194 4.660 -0.000 0.000 0.329 385 W C -0.017 176.503 176.519 0.001 0.000 1.066 385 W CA -2.342 54.999 57.345 -0.006 0.000 1.435 385 W CB -0.024 29.425 29.460 -0.020 0.000 1.296 385 W HN 0.033 nan 8.180 nan 0.000 0.401 386 L N 5.149 126.578 121.223 0.344 0.000 2.295 386 L HA 0.710 5.050 4.340 -0.000 0.000 0.288 386 L C 0.057 176.974 176.870 0.079 0.000 1.079 386 L CA -0.152 54.773 54.840 0.141 0.000 0.830 386 L CB 0.886 43.011 42.059 0.111 0.000 1.200 386 L HN 0.241 nan 8.230 nan 0.000 0.438 387 T N 0.423 114.915 114.554 -0.103 0.000 2.830 387 T HA 0.318 4.668 4.350 -0.000 0.000 0.322 387 T C 0.685 175.278 174.700 -0.178 0.000 1.501 387 T CA 0.123 62.125 62.100 -0.163 0.000 1.036 387 T CB 1.760 70.399 68.868 -0.382 0.000 1.379 387 T HN 0.726 nan 8.240 nan 0.000 0.493 388 S N 1.496 117.120 115.700 -0.127 0.000 2.470 388 S HA 0.142 4.612 4.470 -0.000 0.000 0.222 388 S C 0.601 175.125 174.600 -0.126 0.000 1.024 388 S CA 0.342 58.480 58.200 -0.105 0.000 0.931 388 S CB -0.333 62.830 63.200 -0.062 0.000 0.791 388 S HN 0.772 nan 8.310 nan 0.000 0.513 389 D N 4.660 124.968 120.400 -0.153 0.000 2.402 389 D HA 0.130 4.770 4.640 -0.000 0.000 0.268 389 D C -0.924 175.266 176.300 -0.183 0.000 1.294 389 D CA -1.754 52.158 54.000 -0.146 0.000 0.945 389 D CB 1.017 41.730 40.800 -0.145 0.000 1.112 389 D HN 0.131 nan 8.370 nan 0.000 0.517 390 P HA -0.203 nan 4.420 nan 0.000 0.221 390 P C 1.336 178.559 177.300 -0.128 0.000 1.145 390 P CA 0.783 63.812 63.100 -0.118 0.000 0.795 390 P CB 0.280 31.937 31.700 -0.072 0.000 0.775 391 R N 0.790 121.218 120.500 -0.120 0.000 2.115 391 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 391 R C 0.765 176.930 176.300 -0.225 0.000 1.111 391 R CA 0.866 56.902 56.100 -0.106 0.000 0.976 391 R CB -0.108 30.165 30.300 -0.045 0.000 0.870 391 R HN 0.167 nan 8.270 nan 0.000 0.445 392 K N 1.964 122.147 120.400 -0.362 0.000 2.183 392 K HA 0.108 4.428 4.320 -0.000 0.000 0.272 392 K C -0.856 175.194 176.600 -0.915 0.000 1.113 392 K CA 0.269 56.119 56.287 -0.727 0.000 0.949 392 K CB 0.953 32.853 32.500 -0.999 0.000 1.365 392 K HN 0.164 nan 8.250 nan 0.000 0.420 393 Q N 1.279 120.809 119.800 -0.449 0.000 2.280 393 Q HA 0.116 4.456 4.340 -0.000 0.000 0.259 393 Q C 0.226 176.236 176.000 0.018 0.000 0.964 393 Q CA -0.651 55.039 55.803 -0.189 0.000 0.844 393 Q CB 1.528 30.197 28.738 -0.115 0.000 1.334 393 Q HN 0.555 nan 8.270 nan 0.000 0.423 394 c N 0.634 119.319 118.600 0.143 0.000 2.347 394 c HA -0.264 4.306 4.570 -0.000 0.000 0.270 394 c C 2.686 176.511 174.090 -0.441 0.000 1.145 394 c CA 2.084 58.300 56.329 -0.189 0.000 1.802 394 c CB -0.620 41.686 42.510 -0.340 0.000 2.084 394 c HN 0.968 nan 8.230 nan 0.000 0.446 395 S N -0.480 115.126 115.700 -0.158 0.000 2.399 395 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 395 S C 1.872 176.541 174.600 0.116 0.000 1.022 395 S CA 1.863 60.130 58.200 0.111 0.000 0.983 395 S CB -0.247 63.124 63.200 0.285 0.000 0.803 395 S HN 0.580 nan 8.310 nan 0.000 0.480 396 K N 1.409 121.869 120.400 0.100 0.000 2.167 396 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 396 K C 1.954 178.608 176.600 0.089 0.000 1.052 396 K CA 1.113 57.486 56.287 0.143 0.000 0.956 396 K CB -0.238 32.320 32.500 0.097 0.000 0.735 396 K HN 0.314 nan 8.250 nan 0.000 0.451 397 E N 1.163 121.341 120.200 -0.038 0.000 2.001 397 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 397 E C -0.029 176.674 176.600 0.171 0.000 1.002 397 E CA 1.204 57.606 56.400 0.003 0.000 0.819 397 E CB -0.443 29.278 29.700 0.035 0.000 0.769 397 E HN 0.393 nan 8.360 nan 0.000 0.454 398 D N 1.543 121.991 120.400 0.080 0.000 2.896 398 D HA 0.190 4.830 4.640 -0.000 0.000 0.240 398 D C 0.211 176.589 176.300 0.129 0.000 1.193 398 D CA 0.003 54.072 54.000 0.114 0.000 0.983 398 D CB -0.411 40.420 40.800 0.051 0.000 1.074 398 D HN 0.074 nan 8.370 nan 0.000 0.496 399 G N 1.301 110.170 108.800 0.115 0.000 2.930 399 G HA2 0.215 4.175 3.960 -0.000 0.000 0.322 399 G HA3 0.215 4.175 3.960 -0.000 0.000 0.322 399 G C 0.690 175.629 174.900 0.065 0.000 0.250 399 G CA 0.586 45.710 45.100 0.040 0.000 1.215 399 G HN 0.669 nan 8.290 nan 0.000 0.231 400 G N 0.735 109.585 108.800 0.084 0.000 2.312 400 G HA2 0.548 4.508 3.960 -0.000 0.000 0.347 400 G HA3 0.548 4.508 3.960 -0.000 0.000 0.347 400 G C 0.004 174.902 174.900 -0.002 0.000 1.564 400 G CA -0.046 45.136 45.100 0.137 0.000 0.981 400 G HN 1.491 nan 8.290 nan 0.000 0.678 401 G N -0.282 108.306 108.800 -0.353 0.000 2.390 401 G HA2 0.595 4.555 3.960 -0.000 0.000 0.270 401 G HA3 0.595 4.555 3.960 -0.000 0.000 0.270 401 G C -0.214 173.957 174.900 -1.215 0.000 1.211 401 G CA 0.056 44.470 45.100 -1.143 0.000 0.842 401 G HN 1.216 nan 8.290 nan 0.000 0.519 402 W N 2.583 122.613 121.300 -2.117 0.000 2.799 402 W HA 0.287 4.947 4.660 -0.000 0.000 0.416 402 W C -1.231 174.469 176.519 -1.365 0.000 1.108 402 W CA -1.146 55.244 57.345 -1.591 0.000 1.169 402 W CB 0.974 29.547 29.460 -1.478 0.000 1.471 402 W HN 0.444 nan 8.180 nan 0.000 0.586 403 W N 3.916 124.342 121.300 -1.457 0.000 2.237 403 W HA 0.148 4.808 4.660 0.000 0.000 0.420 403 W C -0.383 176.025 176.519 -0.185 0.000 0.635 403 W CA -0.480 56.494 57.345 -0.618 0.000 2.255 403 W CB -1.045 28.106 29.460 -0.516 0.000 1.432 403 W HN 0.066 nan 8.180 nan 0.000 0.643 404 Y N 1.642 122.049 120.300 0.179 0.000 2.741 404 Y HA -0.194 4.356 4.550 -0.000 0.000 0.351 404 Y C 1.364 177.383 175.900 0.197 0.000 1.274 404 Y CA 1.076 59.367 58.100 0.319 0.000 1.482 404 Y CB 0.158 38.760 38.460 0.237 0.000 1.357 404 Y HN 0.129 nan 8.280 nan 0.000 0.657 405 N N 0.857 119.762 118.700 0.342 0.000 2.820 405 N HA 0.046 4.786 4.740 -0.000 0.000 0.209 405 N C -0.836 174.694 175.510 0.034 0.000 1.406 405 N CA -0.380 52.750 53.050 0.134 0.000 0.916 405 N CB 0.073 38.576 38.487 0.027 0.000 1.532 405 N HN 0.629 nan 8.380 nan 0.000 0.559 406 R N 0.490 121.015 120.500 0.041 0.000 3.333 406 R HA -0.230 4.110 4.340 -0.000 0.000 0.256 406 R C -0.698 175.431 176.300 -0.285 0.000 1.010 406 R CA 1.252 57.248 56.100 -0.174 0.000 0.680 406 R CB -1.911 28.252 30.300 -0.228 0.000 1.102 406 R HN 0.624 nan 8.270 nan 0.000 0.440 407 c N -1.399 117.069 118.600 -0.220 0.000 3.484 407 c HA 0.289 4.859 4.570 -0.000 0.000 0.543 407 c C 0.076 174.316 174.090 0.250 0.000 1.395 407 c CA 0.486 56.800 56.329 -0.025 0.000 2.412 407 c CB 0.374 42.834 42.510 -0.083 0.000 3.532 407 c HN 0.816 nan 8.230 nan 0.000 0.584 408 H N -2.185 116.926 119.070 0.069 0.000 2.987 408 H HA 0.504 5.060 4.556 -0.000 0.000 0.316 408 H C -0.430 174.921 175.328 0.039 0.000 1.380 408 H CA 0.228 56.403 56.048 0.212 0.000 1.160 408 H CB 1.094 31.143 29.762 0.480 0.000 1.865 408 H HN -0.106 nan 8.280 nan 0.000 0.521 409 A N 0.558 123.525 122.820 0.244 0.000 2.287 409 A HA 0.704 5.024 4.320 -0.000 0.000 0.214 409 A C 0.436 178.041 177.584 0.035 0.000 1.228 409 A CA 0.544 52.608 52.037 0.045 0.000 0.939 409 A CB 0.343 19.350 19.000 0.012 0.000 0.992 409 A HN 1.186 nan 8.150 nan 0.000 0.502 410 A N 0.011 122.962 122.820 0.218 0.000 2.513 410 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 410 A C -1.105 176.253 177.584 -0.377 0.000 1.052 410 A CA -0.446 51.421 52.037 -0.285 0.000 0.714 410 A CB 0.648 19.040 19.000 -1.013 0.000 1.279 410 A HN 0.103 nan 8.150 nan 0.000 0.397 411 N N 2.189 120.577 118.700 -0.519 0.000 2.806 411 N HA 0.408 5.148 4.740 -0.000 0.000 0.315 411 N C -3.006 172.019 175.510 -0.808 0.000 1.738 411 N CA -1.799 50.735 53.050 -0.861 0.000 0.993 411 N CB 0.666 38.611 38.487 -0.904 0.000 1.324 411 N HN 0.296 nan 8.380 nan 0.000 0.493 412 P HA 0.168 nan 4.420 nan 0.000 0.269 412 P C -0.511 176.406 177.300 -0.637 0.000 1.217 412 P CA 0.265 62.955 63.100 -0.683 0.000 0.783 412 P CB 0.380 31.707 31.700 -0.622 0.000 0.898 413 N N -1.076 117.317 118.700 -0.511 0.000 2.783 413 N HA -0.120 4.620 4.740 -0.000 0.000 0.247 413 N C 0.493 175.857 175.510 -0.243 0.000 1.089 413 N CA 1.293 54.066 53.050 -0.462 0.000 0.690 413 N CB -1.866 36.544 38.487 -0.127 0.000 0.991 413 N HN 0.608 nan 8.380 nan 0.000 0.552 414 G N -0.529 108.119 108.800 -0.253 0.000 3.392 414 G HA2 0.512 4.472 3.960 -0.000 0.000 0.188 414 G HA3 0.512 4.472 3.960 -0.000 0.000 0.188 414 G C -0.237 174.636 174.900 -0.045 0.000 1.485 414 G CA -0.397 44.637 45.100 -0.110 0.000 0.943 414 G HN 0.097 nan 8.290 nan 0.000 0.627 415 R N 0.275 120.743 120.500 -0.053 0.000 2.335 415 R HA 0.191 4.531 4.340 -0.000 0.000 0.302 415 R C -1.394 174.783 176.300 -0.205 0.000 1.147 415 R CA -0.763 55.242 56.100 -0.158 0.000 1.111 415 R CB 0.408 30.529 30.300 -0.299 0.000 1.122 415 R HN 0.514 nan 8.270 nan 0.000 0.557 416 Y N 3.393 123.572 120.300 -0.202 0.000 2.828 416 Y HA -0.119 4.431 4.550 -0.000 0.000 0.364 416 Y C -0.488 175.312 175.900 -0.167 0.000 1.277 416 Y CA 0.427 58.440 58.100 -0.145 0.000 1.713 416 Y CB -0.188 38.189 38.460 -0.139 0.000 1.278 416 Y HN 0.380 nan 8.280 nan 0.000 0.502 417 Y N 4.206 124.290 120.300 -0.360 0.000 2.295 417 Y HA 0.128 4.678 4.550 -0.000 0.000 0.331 417 Y C 0.330 176.073 175.900 -0.262 0.000 1.311 417 Y CA -0.364 57.569 58.100 -0.278 0.000 1.430 417 Y CB 0.423 38.608 38.460 -0.458 0.000 1.339 417 Y HN 0.543 nan 8.280 nan 0.000 0.552 418 W N 0.014 121.259 121.300 -0.092 0.000 2.497 418 W HA 0.427 5.087 4.660 -0.000 0.000 0.359 418 W C 0.857 176.930 176.519 -0.742 0.000 1.131 418 W CA -0.405 56.742 57.345 -0.330 0.000 1.280 418 W CB 1.195 30.567 29.460 -0.148 0.000 1.319 418 W HN 0.730 nan 8.180 nan 0.000 0.626 419 G N 1.071 109.335 108.800 -0.893 0.000 3.548 419 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.224 419 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.224 419 G C 0.923 174.884 174.900 -1.565 0.000 1.351 419 G CA 1.776 46.269 45.100 -1.013 0.000 0.905 419 G HN 1.895 nan 8.290 nan 0.000 0.561 420 G N -1.044 107.112 108.800 -1.075 0.000 2.797 420 G HA2 0.148 4.108 3.960 -0.000 0.000 0.195 420 G HA3 0.148 4.108 3.960 -0.000 0.000 0.195 420 G C 0.181 174.624 174.900 -0.762 0.000 1.026 420 G CA 1.070 45.589 45.100 -0.968 0.000 0.759 420 G HN 1.464 nan 8.290 nan 0.000 0.475 421 Q N -0.018 119.625 119.800 -0.262 0.000 2.241 421 Q HA 0.750 5.090 4.340 -0.000 0.000 0.262 421 Q C -0.728 175.374 176.000 0.170 0.000 1.014 421 Q CA -0.933 54.935 55.803 0.108 0.000 0.885 421 Q CB 1.469 30.298 28.738 0.152 0.000 1.311 421 Q HN 1.166 nan 8.270 nan 0.000 0.461 422 Y N -2.618 117.596 120.300 -0.143 0.000 2.661 422 Y HA 0.477 5.027 4.550 -0.000 0.000 0.339 422 Y C -1.551 174.147 175.900 -0.338 0.000 1.186 422 Y CA -0.956 56.977 58.100 -0.279 0.000 1.137 422 Y CB 0.024 38.164 38.460 -0.532 0.000 1.354 422 Y HN 0.677 nan 8.280 nan 0.000 0.469 423 T N -0.865 113.327 114.554 -0.604 0.000 2.948 423 T HA 0.278 4.628 4.350 -0.000 0.000 0.285 423 T C 0.938 175.000 174.700 -1.064 0.000 1.019 423 T CA -0.276 61.205 62.100 -1.031 0.000 1.013 423 T CB 1.148 69.593 68.868 -0.705 0.000 1.117 423 T HN 1.177 nan 8.240 nan 0.000 0.533 424 W N 1.738 122.303 121.300 -1.226 0.000 2.325 424 W HA -0.135 4.525 4.660 -0.000 0.000 0.299 424 W C 0.269 176.689 176.519 -0.164 0.000 1.215 424 W CA 1.598 58.628 57.345 -0.526 0.000 1.244 424 W CB -1.470 27.846 29.460 -0.241 0.000 1.140 424 W HN 0.752 nan 8.180 nan 0.000 0.523 425 D N 0.071 119.584 120.400 -1.479 0.000 2.396 425 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 425 D C 1.342 177.330 176.300 -0.519 0.000 1.224 425 D CA 0.582 53.824 54.000 -1.263 0.000 0.894 425 D CB -0.542 39.302 40.800 -1.593 0.000 0.939 425 D HN 0.228 nan 8.370 nan 0.000 0.506 426 M N -0.763 118.678 119.600 -0.264 0.000 2.086 426 M HA 0.270 4.750 4.480 -0.000 0.000 0.301 426 M C 0.716 177.123 176.300 0.178 0.000 1.034 426 M CA -0.257 55.026 55.300 -0.027 0.000 1.122 426 M CB 0.682 33.288 32.600 0.009 0.000 1.969 426 M HN 0.067 nan 8.290 nan 0.000 0.670 427 A N 1.750 124.716 122.820 0.243 0.000 2.531 427 A HA 0.023 4.343 4.320 -0.000 0.000 0.236 427 A C 1.265 178.999 177.584 0.250 0.000 1.062 427 A CA 0.335 52.606 52.037 0.390 0.000 0.760 427 A CB 0.197 19.468 19.000 0.451 0.000 0.995 427 A HN 0.455 nan 8.150 nan 0.000 0.501 428 K N 0.412 120.944 120.400 0.221 0.000 2.089 428 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 428 K C 0.980 177.573 176.600 -0.011 0.000 1.048 428 K CA 2.156 58.489 56.287 0.075 0.000 0.926 428 K CB -0.158 32.375 32.500 0.054 0.000 0.714 428 K HN 0.896 nan 8.250 nan 0.000 0.448 429 H N -2.446 116.727 119.070 0.172 0.000 2.750 429 H HA 0.135 4.691 4.556 -0.000 0.000 0.263 429 H C 1.006 176.459 175.328 0.208 0.000 0.964 429 H CA 1.009 57.159 56.048 0.169 0.000 1.205 429 H CB 1.529 31.390 29.762 0.165 0.000 1.454 429 H HN 0.551 nan 8.280 nan 0.000 0.503 430 G N 1.164 110.181 108.800 0.362 0.000 2.168 430 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.197 430 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.197 430 G C 1.054 176.230 174.900 0.460 0.000 0.997 430 G CA 0.740 46.084 45.100 0.407 0.000 0.658 430 G HN 0.567 nan 8.290 nan 0.000 0.513 431 T N -1.558 113.244 114.554 0.414 0.000 4.593 431 T HA 0.496 4.846 4.350 -0.000 0.000 0.269 431 T C 0.615 175.592 174.700 0.462 0.000 0.942 431 T CA 1.359 63.675 62.100 0.358 0.000 1.517 431 T CB 0.638 69.664 68.868 0.264 0.000 2.123 431 T HN 0.649 nan 8.240 nan 0.000 0.377 432 D N 0.489 121.077 120.400 0.314 0.000 3.078 432 D HA 0.176 4.816 4.640 -0.000 0.000 0.363 432 D C -0.590 175.927 176.300 0.363 0.000 1.391 432 D CA -0.604 53.553 54.000 0.261 0.000 0.754 432 D CB -0.758 39.808 40.800 -0.389 0.000 1.238 432 D HN 0.565 nan 8.370 nan 0.000 0.500 433 D N 0.687 121.335 120.400 0.414 0.000 2.232 433 D HA 0.344 4.984 4.640 -0.000 0.000 0.242 433 D C 1.148 177.650 176.300 0.336 0.000 1.330 433 D CA 0.809 54.992 54.000 0.306 0.000 0.954 433 D CB -0.263 40.705 40.800 0.281 0.000 1.202 433 D HN 0.519 nan 8.370 nan 0.000 0.530 434 G N -2.564 106.341 108.800 0.176 0.000 2.862 434 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 434 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 434 G C -0.344 174.560 174.900 0.008 0.000 1.134 434 G CA -0.401 44.770 45.100 0.117 0.000 0.791 434 G HN 0.749 nan 8.290 nan 0.000 0.592 435 V N 2.302 122.176 119.914 -0.067 0.000 2.484 435 V HA 0.298 4.418 4.120 -0.000 0.000 0.276 435 V C 1.214 177.317 176.094 0.016 0.000 0.976 435 V CA 0.945 63.182 62.300 -0.105 0.000 1.141 435 V CB -0.258 31.494 31.823 -0.118 0.000 0.975 435 V HN 1.758 nan 8.190 nan 0.000 0.466 436 V N 2.814 122.750 119.914 0.036 0.000 2.808 436 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 436 V C 0.131 176.343 176.094 0.198 0.000 1.099 436 V CA -0.872 61.540 62.300 0.186 0.000 0.920 436 V CB 2.036 33.989 31.823 0.217 0.000 1.014 436 V HN 0.776 nan 8.190 nan 0.000 0.425 437 W N 3.817 125.211 121.300 0.156 0.000 2.704 437 W HA 0.101 4.761 4.660 -0.000 0.000 0.266 437 W C 1.584 178.207 176.519 0.172 0.000 1.266 437 W CA 1.022 58.466 57.345 0.164 0.000 1.377 437 W CB 0.640 30.235 29.460 0.224 0.000 1.082 437 W HN 0.984 nan 8.180 nan 0.000 0.608 438 M N -0.161 119.597 119.600 0.264 0.000 2.781 438 M HA -0.521 3.959 4.480 -0.000 0.000 0.138 438 M C 0.900 177.301 176.300 0.167 0.000 0.709 438 M CA 2.659 58.033 55.300 0.123 0.000 0.527 438 M CB -1.745 30.853 32.600 -0.003 0.000 1.956 438 M HN -0.049 nan 8.290 nan 0.000 0.254 439 N N -0.681 118.162 118.700 0.237 0.000 2.061 439 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 439 N C 0.751 176.503 175.510 0.404 0.000 1.030 439 N CA 2.202 55.444 53.050 0.320 0.000 0.856 439 N CB -0.403 38.337 38.487 0.422 0.000 1.023 439 N HN 0.738 nan 8.380 nan 0.000 0.424 440 W N 0.791 122.318 121.300 0.378 0.000 2.523 440 W HA 0.158 4.818 4.660 -0.000 0.000 0.278 440 W C 1.364 177.944 176.519 0.102 0.000 1.236 440 W CA 0.876 58.332 57.345 0.185 0.000 1.306 440 W CB 0.272 29.794 29.460 0.103 0.000 1.101 440 W HN -0.145 nan 8.180 nan 0.000 0.577 441 K N -0.925 119.466 120.400 -0.016 0.000 2.401 441 K HA 0.509 4.829 4.320 -0.000 0.000 0.230 441 K C 0.470 177.013 176.600 -0.096 0.000 1.183 441 K CA 1.090 57.208 56.287 -0.281 0.000 0.798 441 K CB 0.134 32.472 32.500 -0.269 0.000 1.455 441 K HN -0.071 nan 8.250 nan 0.000 0.430 442 G N 0.437 109.263 108.800 0.043 0.000 2.358 442 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.303 442 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.303 442 G C 0.191 175.088 174.900 -0.005 0.000 1.537 442 G CA 0.013 45.117 45.100 0.007 0.000 0.928 442 G HN 0.025 nan 8.290 nan 0.000 0.656 443 S N -1.409 114.168 115.700 -0.204 0.000 2.462 443 S HA -0.122 4.348 4.470 -0.000 0.000 0.243 443 S C 0.676 174.953 174.600 -0.537 0.000 1.003 443 S CA 1.477 59.416 58.200 -0.436 0.000 0.970 443 S CB -0.255 62.487 63.200 -0.763 0.000 0.762 443 S HN 0.561 nan 8.310 nan 0.000 0.510 444 W N 0.760 122.068 121.300 0.013 0.000 1.864 444 W HA 0.641 5.301 4.660 0.000 0.000 0.296 444 W C -0.651 176.028 176.519 0.265 0.000 0.794 444 W CA -1.139 56.097 57.345 -0.181 0.000 2.180 444 W CB 0.151 29.441 29.460 -0.284 0.000 2.332 444 W HN 0.206 nan 8.180 nan 0.000 0.417 445 Y N 1.263 121.897 120.300 0.556 0.000 2.237 445 Y HA 0.207 4.757 4.550 -0.000 0.000 0.316 445 Y C -0.607 175.483 175.900 0.317 0.000 1.236 445 Y CA -0.887 57.456 58.100 0.404 0.000 1.257 445 Y CB 0.648 39.238 38.460 0.217 0.000 1.272 445 Y HN -0.119 nan 8.280 nan 0.000 0.394 446 S N 6.721 122.409 115.700 -0.020 0.000 2.499 446 S HA 0.557 5.027 4.470 -0.000 0.000 0.279 446 S C 0.205 174.782 174.600 -0.038 0.000 1.219 446 S CA -0.763 57.414 58.200 -0.038 0.000 1.062 446 S CB 0.202 63.305 63.200 -0.161 0.000 0.978 446 S HN 0.585 nan 8.310 nan 0.000 0.489 447 M N 3.695 123.335 119.600 0.068 0.000 2.198 447 M HA 0.177 4.657 4.480 -0.000 0.000 0.292 447 M C 1.645 177.802 176.300 -0.238 0.000 1.150 447 M CA 0.457 55.792 55.300 0.059 0.000 1.168 447 M CB -0.291 32.374 32.600 0.109 0.000 1.388 447 M HN 0.833 nan 8.290 nan 0.000 0.447 448 R N 0.186 120.401 120.500 -0.476 0.000 2.237 448 R HA 0.157 4.497 4.340 -0.000 0.000 0.195 448 R C -0.135 176.013 176.300 -0.254 0.000 0.956 448 R CA 0.642 56.198 56.100 -0.908 0.000 1.029 448 R CB 0.705 30.158 30.300 -1.411 0.000 0.972 448 R HN 0.628 nan 8.270 nan 0.000 0.493 449 K N 0.594 120.903 120.400 -0.152 0.000 2.561 449 K HA 0.228 4.548 4.320 -0.000 0.000 0.254 449 K C -2.028 174.520 176.600 -0.086 0.000 0.942 449 K CA -0.676 55.549 56.287 -0.103 0.000 0.818 449 K CB 1.638 34.049 32.500 -0.148 0.000 1.306 449 K HN -0.045 nan 8.250 nan 0.000 0.435 450 M N 3.022 122.571 119.600 -0.086 0.000 2.267 450 M HA 0.459 4.939 4.480 -0.000 0.000 0.289 450 M C -1.769 174.462 176.300 -0.115 0.000 1.043 450 M CA -0.103 55.143 55.300 -0.089 0.000 0.928 450 M CB 2.003 34.563 32.600 -0.067 0.000 1.613 450 M HN 0.489 nan 8.290 nan 0.000 0.450 451 S N 5.195 120.823 115.700 -0.120 0.000 2.588 451 S HA 0.965 5.435 4.470 -0.000 0.000 0.275 451 S C -1.458 173.079 174.600 -0.106 0.000 1.130 451 S CA -0.718 57.408 58.200 -0.123 0.000 0.855 451 S CB 1.350 64.462 63.200 -0.147 0.000 1.116 451 S HN 0.823 nan 8.310 nan 0.000 0.472 452 M N 2.984 122.534 119.600 -0.084 0.000 2.531 452 M HA 0.593 5.073 4.480 -0.000 0.000 0.286 452 M C -1.512 174.759 176.300 -0.048 0.000 1.232 452 M CA -0.778 54.482 55.300 -0.067 0.000 0.877 452 M CB 2.631 35.253 32.600 0.036 0.000 1.726 452 M HN 0.773 nan 8.290 nan 0.000 0.463 453 K N 1.517 121.895 120.400 -0.036 0.000 2.562 453 K HA 0.702 5.022 4.320 -0.000 0.000 0.267 453 K C -1.662 175.109 176.600 0.284 0.000 0.938 453 K CA -0.737 55.621 56.287 0.119 0.000 0.840 453 K CB 2.117 34.691 32.500 0.123 0.000 1.390 453 K HN 0.668 nan 8.250 nan 0.000 0.428 454 I N -2.053 118.742 120.570 0.376 0.000 3.133 454 I HA 0.791 4.961 4.170 -0.000 0.000 0.311 454 I C -0.588 175.720 176.117 0.318 0.000 1.072 454 I CA -0.787 60.752 61.300 0.398 0.000 1.015 454 I CB 1.955 40.129 38.000 0.289 0.000 1.233 454 I HN 0.837 nan 8.210 nan 0.000 0.473 455 R N 1.081 121.651 120.500 0.117 0.000 3.329 455 R HA 0.344 4.684 4.340 -0.000 0.000 0.251 455 R C -3.005 173.218 176.300 -0.128 0.000 1.023 455 R CA -1.122 54.886 56.100 -0.155 0.000 1.009 455 R CB 1.564 31.460 30.300 -0.674 0.000 1.250 455 R HN 0.493 nan 8.270 nan 0.000 0.518 456 P HA 0.035 nan 4.420 nan 0.000 0.269 456 P C -0.346 176.884 177.300 -0.116 0.000 1.217 456 P CA 0.100 63.060 63.100 -0.234 0.000 0.783 456 P CB 0.320 31.704 31.700 -0.526 0.000 0.898 457 F N 2.463 122.284 119.950 -0.216 0.000 2.147 457 F HA 0.072 4.599 4.527 -0.000 0.000 0.291 457 F C 0.609 176.443 175.800 0.057 0.000 1.093 457 F CA 0.865 58.833 58.000 -0.053 0.000 1.263 457 F CB -0.076 38.919 39.000 -0.008 0.000 1.036 457 F HN 0.109 nan 8.300 nan 0.000 0.481 458 F N 0.000 120.031 119.950 0.135 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 58.006 58.000 0.010 0.000 1.383 458 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574