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 1fd0_1_A DATA FIRST_RESID 183 DATA SEQUENCE SPQLEELITK VSKAHQETFP SLCQLGKYTT NSSADHRVQL DLGLWDKFSE DATA SEQUENCE LATKCIIKIV EFAKRLPGFT GLSIADQITL LKAACLDILM LRICTRYTPE DATA SEQUENCE QDTMTFSDGL TLNRTQMHNA GFGPLTDLVF AFAGQLLPLE MDDTETGLLS DATA SEQUENCE AICLICGDRM DLEEPEKVDK LQEPLLEALR LYARRRRPSQ PYMFPRMLMK DATA SEQUENCE ITDLRGISTK GAERAITLKM EIPGPMPPLI REMLE 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 183 S HA 0.000 nan 4.470 nan 0.000 0.327 183 S C 0.000 174.605 174.600 0.008 0.000 1.055 183 S CA 0.000 58.203 58.200 0.005 0.000 1.107 183 S CB 0.000 63.202 63.200 0.003 0.000 0.593 184 P HA 0.056 nan 4.420 nan 0.000 0.216 184 P C 1.417 178.724 177.300 0.011 0.000 1.153 184 P CA 1.572 64.678 63.100 0.010 0.000 0.848 184 P CB -0.141 31.564 31.700 0.008 0.000 0.787 185 Q N -1.114 118.691 119.800 0.008 0.000 2.124 185 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 185 Q C 2.043 178.049 176.000 0.009 0.000 0.977 185 Q CA 1.049 56.857 55.803 0.008 0.000 0.850 185 Q CB -0.913 27.829 28.738 0.006 0.000 0.901 185 Q HN 0.125 nan 8.270 nan 0.000 0.429 186 L N 0.658 121.887 121.223 0.010 0.000 2.093 186 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 186 L C 1.881 178.763 176.870 0.020 0.000 1.085 186 L CA 1.717 56.564 54.840 0.012 0.000 0.755 186 L CB -0.276 41.789 42.059 0.009 0.000 0.904 186 L HN 0.149 nan 8.230 nan 0.000 0.435 187 E N -0.281 119.933 120.200 0.024 0.000 2.110 187 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 187 E C 2.060 178.677 176.600 0.029 0.000 0.988 187 E CA 1.011 57.432 56.400 0.035 0.000 0.804 187 E CB -0.192 29.528 29.700 0.034 0.000 0.745 187 E HN 0.555 nan 8.360 nan 0.000 0.458 188 E N 0.644 120.856 120.200 0.019 0.000 2.106 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 188 E C 2.223 178.829 176.600 0.010 0.000 0.984 188 E CA 0.316 56.725 56.400 0.015 0.000 0.806 188 E CB -0.245 29.462 29.700 0.012 0.000 0.750 188 E HN 0.135 nan 8.360 nan 0.000 0.458 189 L N 1.161 122.388 121.223 0.008 0.000 2.046 189 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 189 L C 2.191 179.058 176.870 -0.005 0.000 1.077 189 L CA 1.343 56.184 54.840 0.000 0.000 0.747 189 L CB -0.445 41.615 42.059 0.002 0.000 0.896 189 L HN 0.033 nan 8.230 nan 0.000 0.432 190 I N -1.081 119.488 120.570 -0.002 0.000 2.163 190 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 190 I C 2.244 178.342 176.117 -0.032 0.000 1.085 190 I CA 1.922 63.204 61.300 -0.029 0.000 1.347 190 I CB -0.691 37.308 38.000 -0.002 0.000 1.044 190 I HN 0.269 nan 8.210 nan 0.000 0.408 191 T N 0.374 114.928 114.554 -0.000 0.000 2.821 191 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 191 T C 1.897 176.606 174.700 0.015 0.000 1.046 191 T CA 1.172 63.279 62.100 0.011 0.000 1.139 191 T CB -0.068 68.815 68.868 0.025 0.000 0.871 191 T HN 0.276 nan 8.240 nan 0.000 0.454 192 K N 0.505 120.911 120.400 0.010 0.000 2.057 192 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 192 K C 2.269 178.880 176.600 0.019 0.000 1.049 192 K CA 0.983 57.276 56.287 0.010 0.000 0.931 192 K CB -0.337 32.160 32.500 -0.005 0.000 0.714 192 K HN 0.140 nan 8.250 nan 0.000 0.440 193 V N 0.638 120.559 119.914 0.013 0.000 2.358 193 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 193 V C 2.372 178.555 176.094 0.148 0.000 1.047 193 V CA 1.875 64.208 62.300 0.054 0.000 1.035 193 V CB -0.305 31.535 31.823 0.028 0.000 0.658 193 V HN 0.349 nan 8.190 nan 0.000 0.452 194 S N -0.492 115.246 115.700 0.064 0.000 2.359 194 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 194 S C 2.093 176.777 174.600 0.140 0.000 1.035 194 S CA 1.878 60.123 58.200 0.075 0.000 1.018 194 S CB -0.199 62.993 63.200 -0.014 0.000 0.876 194 S HN 0.603 nan 8.310 nan 0.000 0.448 195 K N 0.686 121.145 120.400 0.099 0.000 2.097 195 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 195 K C 2.403 179.080 176.600 0.129 0.000 1.049 195 K CA 1.087 57.430 56.287 0.093 0.000 0.933 195 K CB -0.379 32.156 32.500 0.059 0.000 0.717 195 K HN 0.426 nan 8.250 nan 0.000 0.442 196 A N 0.992 123.912 122.820 0.168 0.000 1.908 196 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 196 A C 1.972 179.797 177.584 0.403 0.000 1.181 196 A CA 1.991 54.173 52.037 0.241 0.000 0.627 196 A CB -0.791 18.303 19.000 0.158 0.000 0.818 196 A HN 0.421 nan 8.150 nan 0.000 0.445 197 H N -0.329 118.942 119.070 0.334 0.000 2.293 197 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 197 H C 2.158 177.533 175.328 0.080 0.000 1.082 197 H CA 2.271 58.355 56.048 0.060 0.000 1.308 197 H CB -0.237 29.507 29.762 -0.030 0.000 1.375 197 H HN 0.579 nan 8.280 nan 0.000 0.495 198 Q N -0.042 119.780 119.800 0.038 0.000 2.124 198 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 198 Q C 1.890 177.865 176.000 -0.042 0.000 0.977 198 Q CA 1.649 57.430 55.803 -0.036 0.000 0.850 198 Q CB 0.054 28.820 28.738 0.046 0.000 0.901 198 Q HN 0.676 nan 8.270 nan 0.000 0.429 199 E N -0.186 120.023 120.200 0.015 0.000 2.502 199 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 199 E C 1.112 177.723 176.600 0.018 0.000 1.062 199 E CA 1.122 57.531 56.400 0.016 0.000 0.867 199 E CB 0.304 30.027 29.700 0.037 0.000 0.888 199 E HN 0.372 nan 8.360 nan 0.000 0.510 200 T N -2.397 112.167 114.554 0.016 0.000 3.084 200 T HA 0.198 4.548 4.350 -0.000 0.000 0.270 200 T C -0.064 174.664 174.700 0.047 0.000 1.008 200 T CA -0.510 61.609 62.100 0.031 0.000 0.900 200 T CB -0.024 68.891 68.868 0.079 0.000 1.084 200 T HN 0.063 nan 8.240 nan 0.000 0.538 201 F N 2.019 121.812 119.950 -0.262 0.000 3.361 201 F HA 0.421 4.948 4.527 -0.000 0.000 0.390 201 F C -3.020 172.631 175.800 -0.247 0.000 1.251 201 F CA -1.959 55.855 58.000 -0.310 0.000 1.260 201 F CB 1.432 40.096 39.000 -0.561 0.000 1.847 201 F HN -0.102 nan 8.300 nan 0.000 0.673 202 P HA 0.083 nan 4.420 nan 0.000 0.267 202 P C -0.611 176.417 177.300 -0.452 0.000 1.200 202 P CA 0.153 63.039 63.100 -0.357 0.000 0.772 202 P CB 0.850 32.387 31.700 -0.271 0.000 0.855 203 S N 2.169 117.733 115.700 -0.228 0.000 2.617 203 S HA 0.135 4.605 4.470 -0.000 0.000 0.269 203 S C 1.130 175.638 174.600 -0.153 0.000 1.292 203 S CA -0.609 57.496 58.200 -0.159 0.000 1.010 203 S CB 0.314 63.484 63.200 -0.050 0.000 0.944 203 S HN 0.303 nan 8.310 nan 0.000 0.536 204 L N 2.295 123.450 121.223 -0.114 0.000 2.051 204 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 204 L C 2.672 179.503 176.870 -0.065 0.000 1.076 204 L CA 2.277 57.063 54.840 -0.089 0.000 0.758 204 L CB -1.285 40.741 42.059 -0.056 0.000 0.890 204 L HN 1.053 nan 8.230 nan 0.000 0.433 205 C N -1.709 117.563 119.300 -0.047 0.000 2.422 205 C HA -0.134 4.326 4.460 -0.000 0.000 0.279 205 C C 2.479 177.449 174.990 -0.034 0.000 1.305 205 C CA 0.809 59.807 59.018 -0.032 0.000 1.757 205 C CB -1.218 26.511 27.740 -0.019 0.000 1.962 205 C HN 0.648 nan 8.230 nan 0.000 0.499 206 Q N 0.327 120.098 119.800 -0.048 0.000 2.187 206 Q HA 0.288 4.628 4.340 -0.000 0.000 0.199 206 Q C 0.510 176.485 176.000 -0.041 0.000 0.957 206 Q CA 0.507 56.282 55.803 -0.046 0.000 0.857 206 Q CB 0.023 28.723 28.738 -0.063 0.000 0.929 206 Q HN 0.714 nan 8.270 nan 0.000 0.453 207 L N 0.350 121.543 121.223 -0.050 0.000 2.350 207 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 207 L C 0.495 177.366 176.870 0.001 0.000 1.099 207 L CA -0.769 54.052 54.840 -0.031 0.000 0.808 207 L CB 1.011 43.038 42.059 -0.053 0.000 1.149 207 L HN 0.044 nan 8.230 nan 0.000 0.442 208 G N 2.958 111.775 108.800 0.029 0.000 2.391 208 G HA2 0.242 4.202 3.960 -0.000 0.000 0.305 208 G HA3 0.242 4.202 3.960 -0.000 0.000 0.305 208 G C -0.220 174.745 174.900 0.108 0.000 1.072 208 G CA -0.543 44.590 45.100 0.055 0.000 1.016 208 G HN 0.536 nan 8.290 nan 0.000 0.418 209 K N 1.364 121.812 120.400 0.080 0.000 2.326 209 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 209 K C -0.606 176.097 176.600 0.172 0.000 1.018 209 K CA -0.015 56.319 56.287 0.078 0.000 0.962 209 K CB 0.970 33.484 32.500 0.024 0.000 0.953 209 K HN 0.718 nan 8.250 nan 0.000 0.475 210 Y N -2.044 118.279 120.300 0.040 0.000 2.615 210 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 210 Y C -0.575 175.359 175.900 0.056 0.000 1.089 210 Y CA -1.149 56.974 58.100 0.039 0.000 1.049 210 Y CB 1.332 39.810 38.460 0.030 0.000 1.296 210 Y HN 0.648 nan 8.280 nan 0.000 0.470 211 T N -1.165 113.448 114.554 0.099 0.000 2.910 211 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 211 T C -0.775 173.994 174.700 0.116 0.000 1.050 211 T CA -0.641 61.472 62.100 0.023 0.000 1.011 211 T CB 1.694 70.593 68.868 0.052 0.000 1.195 211 T HN 0.991 nan 8.240 nan 0.000 0.540 212 T N 0.126 114.721 114.554 0.069 0.000 2.906 212 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 212 T C -0.006 174.733 174.700 0.064 0.000 1.061 212 T CA -0.713 61.440 62.100 0.088 0.000 1.000 212 T CB 1.151 70.069 68.868 0.083 0.000 1.103 212 T HN 0.789 nan 8.240 nan 0.000 0.486 213 N N 1.506 120.242 118.700 0.059 0.000 2.235 213 N HA 0.150 4.890 4.740 -0.000 0.000 0.209 213 N C -0.154 175.380 175.510 0.040 0.000 1.122 213 N CA -0.425 52.653 53.050 0.046 0.000 0.845 213 N CB 0.183 38.696 38.487 0.043 0.000 1.004 213 N HN 0.266 nan 8.380 nan 0.000 0.499 214 S N 1.101 116.826 115.700 0.042 0.000 2.531 214 S HA 0.147 4.617 4.470 -0.000 0.000 0.279 214 S C 0.397 175.010 174.600 0.020 0.000 1.305 214 S CA -0.061 58.158 58.200 0.032 0.000 1.058 214 S CB 0.377 63.600 63.200 0.038 0.000 0.899 214 S HN 0.586 nan 8.310 nan 0.000 0.493 215 S N 1.139 116.838 115.700 -0.000 0.000 3.410 215 S HA -0.280 4.190 4.470 -0.000 0.000 0.369 215 S C 0.738 175.320 174.600 -0.029 0.000 0.961 215 S CA 0.344 58.518 58.200 -0.043 0.000 1.248 215 S CB -1.723 61.438 63.200 -0.065 0.000 0.914 215 S HN 1.050 nan 8.310 nan 0.000 0.497 216 A N 0.242 123.062 122.820 -0.000 0.000 2.095 216 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 216 A C 1.765 179.357 177.584 0.014 0.000 1.162 216 A CA 0.713 52.759 52.037 0.015 0.000 0.753 216 A CB 0.049 19.066 19.000 0.028 0.000 0.840 216 A HN 0.654 nan 8.150 nan 0.000 0.468 217 D N -1.638 118.777 120.400 0.025 0.000 2.449 217 D HA 0.151 4.791 4.640 -0.000 0.000 0.210 217 D C -0.017 176.339 176.300 0.092 0.000 1.094 217 D CA 0.464 54.492 54.000 0.048 0.000 0.846 217 D CB 0.307 41.143 40.800 0.060 0.000 1.003 217 D HN 0.742 nan 8.370 nan 0.000 0.504 218 H N -1.193 117.860 119.070 -0.028 0.000 2.894 218 H HA 0.502 5.058 4.556 -0.000 0.000 0.367 218 H C -0.651 174.636 175.328 -0.068 0.000 1.144 218 H CA -0.863 55.155 56.048 -0.050 0.000 1.180 218 H CB 0.934 30.675 29.762 -0.034 0.000 1.758 218 H HN -0.363 nan 8.280 nan 0.000 0.541 219 R N 2.133 122.587 120.500 -0.078 0.000 2.442 219 R HA 0.430 4.770 4.340 -0.000 0.000 0.291 219 R C -0.239 175.996 176.300 -0.109 0.000 1.069 219 R CA -0.108 55.845 56.100 -0.245 0.000 1.022 219 R CB 0.866 30.823 30.300 -0.571 0.000 0.976 219 R HN 0.571 nan 8.270 nan 0.000 0.443 220 V N -0.124 119.759 119.914 -0.052 0.000 3.074 220 V HA 0.221 4.341 4.120 -0.000 0.000 0.314 220 V C 1.086 177.263 176.094 0.138 0.000 1.117 220 V CA -0.937 61.374 62.300 0.017 0.000 1.014 220 V CB 1.942 33.710 31.823 -0.090 0.000 1.057 220 V HN 0.856 nan 8.190 nan 0.000 0.438 221 Q N 0.386 120.234 119.800 0.080 0.000 2.061 221 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 221 Q C -0.082 175.906 176.000 -0.019 0.000 0.984 221 Q CA 2.279 58.107 55.803 0.043 0.000 0.846 221 Q CB 0.080 28.820 28.738 0.003 0.000 0.902 221 Q HN 0.715 nan 8.270 nan 0.000 0.421 222 L N 0.667 121.877 121.223 -0.021 0.000 2.611 222 L HA 0.283 4.623 4.340 -0.000 0.000 0.260 222 L C -2.106 174.762 176.870 -0.003 0.000 0.924 222 L CA -0.511 54.303 54.840 -0.042 0.000 0.901 222 L CB 2.188 44.179 42.059 -0.112 0.000 1.369 222 L HN 0.026 nan 8.230 nan 0.000 0.415 223 D N 4.699 125.115 120.400 0.026 0.000 2.317 223 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 223 D C 0.819 177.179 176.300 0.101 0.000 1.112 223 D CA -0.180 53.847 54.000 0.045 0.000 0.840 223 D CB 1.277 42.098 40.800 0.035 0.000 1.078 223 D HN 0.693 nan 8.370 nan 0.000 0.486 224 L N 3.180 124.464 121.223 0.102 0.000 2.217 224 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 224 L C 2.424 179.398 176.870 0.174 0.000 1.107 224 L CA 0.847 55.792 54.840 0.176 0.000 0.783 224 L CB -0.043 42.094 42.059 0.130 0.000 0.919 224 L HN 0.500 nan 8.230 nan 0.000 0.442 225 G N 0.256 109.119 108.800 0.105 0.000 2.402 225 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 225 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 225 G C 1.619 176.560 174.900 0.069 0.000 1.162 225 G CA 0.377 45.520 45.100 0.072 0.000 0.777 225 G HN 0.197 nan 8.290 nan 0.000 0.539 226 L N -0.569 120.706 121.223 0.087 0.000 2.046 226 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 226 L C 2.667 179.618 176.870 0.135 0.000 1.077 226 L CA 1.131 56.021 54.840 0.083 0.000 0.747 226 L CB -0.430 41.675 42.059 0.077 0.000 0.896 226 L HN 0.527 nan 8.230 nan 0.000 0.432 227 W N 1.760 123.069 121.300 0.014 0.000 2.338 227 W HA -0.241 4.418 4.660 -0.000 0.000 0.304 227 W C 1.796 178.367 176.519 0.086 0.000 1.212 227 W CA 1.642 59.019 57.345 0.053 0.000 1.264 227 W CB -0.126 29.340 29.460 0.010 0.000 1.142 227 W HN 0.257 nan 8.180 nan 0.000 0.512 228 D N 0.847 121.141 120.400 -0.177 0.000 2.117 228 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 228 D C 1.915 178.042 176.300 -0.287 0.000 0.987 228 D CA 1.743 55.557 54.000 -0.309 0.000 0.829 228 D CB -0.363 40.383 40.800 -0.089 0.000 0.961 228 D HN 0.031 nan 8.370 nan 0.000 0.460 229 K N 0.147 120.454 120.400 -0.156 0.000 2.057 229 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 229 K C 1.929 178.391 176.600 -0.229 0.000 1.050 229 K CA 0.580 56.775 56.287 -0.154 0.000 0.935 229 K CB -0.815 31.633 32.500 -0.088 0.000 0.715 229 K HN 0.103 nan 8.250 nan 0.000 0.439 230 F N 1.104 120.830 119.950 -0.373 0.000 2.102 230 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 230 F C 2.144 177.694 175.800 -0.417 0.000 1.105 230 F CA 2.171 59.929 58.000 -0.403 0.000 1.239 230 F CB -0.700 38.173 39.000 -0.211 0.000 0.991 230 F HN 0.178 nan 8.300 nan 0.000 0.474 231 S N -0.551 114.765 115.700 -0.641 0.000 2.383 231 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 231 S C 2.060 176.358 174.600 -0.504 0.000 1.026 231 S CA 1.203 58.929 58.200 -0.789 0.000 0.981 231 S CB -0.928 61.464 63.200 -1.347 0.000 0.818 231 S HN 0.701 nan 8.310 nan 0.000 0.472 232 E N 1.310 121.266 120.200 -0.406 0.000 2.051 232 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 232 E C 2.058 178.521 176.600 -0.228 0.000 0.991 232 E CA 1.328 57.573 56.400 -0.258 0.000 0.799 232 E CB -0.292 29.288 29.700 -0.200 0.000 0.748 232 E HN 0.619 nan 8.360 nan 0.000 0.449 233 L N 0.440 121.497 121.223 -0.277 0.000 2.083 233 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 233 L C 2.679 179.434 176.870 -0.191 0.000 1.083 233 L CA 1.008 55.725 54.840 -0.204 0.000 0.752 233 L CB -0.436 41.471 42.059 -0.254 0.000 0.899 233 L HN 0.210 nan 8.230 nan 0.000 0.433 234 A N -0.368 122.241 122.820 -0.351 0.000 1.877 234 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 234 A C 2.387 179.873 177.584 -0.163 0.000 1.186 234 A CA 2.382 54.246 52.037 -0.288 0.000 0.620 234 A CB -0.985 17.746 19.000 -0.449 0.000 0.822 234 A HN 0.362 nan 8.150 nan 0.000 0.443 235 T N 0.106 114.560 114.554 -0.166 0.000 2.684 235 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 235 T C 1.927 176.588 174.700 -0.065 0.000 1.036 235 T CA 1.890 63.929 62.100 -0.101 0.000 1.148 235 T CB -0.254 68.554 68.868 -0.101 0.000 0.863 235 T HN 0.555 nan 8.240 nan 0.000 0.436 236 K N 0.040 120.401 120.400 -0.065 0.000 2.097 236 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 236 K C 2.642 179.239 176.600 -0.005 0.000 1.049 236 K CA 1.156 57.425 56.287 -0.029 0.000 0.933 236 K CB -0.459 32.026 32.500 -0.025 0.000 0.717 236 K HN 0.325 nan 8.250 nan 0.000 0.442 237 C N 0.922 120.221 119.300 -0.002 0.000 2.450 237 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 237 C C 2.422 177.412 174.990 0.000 0.000 1.335 237 C CA 0.067 59.100 59.018 0.025 0.000 1.749 237 C CB -0.807 26.963 27.740 0.051 0.000 1.963 237 C HN 0.363 nan 8.230 nan 0.000 0.501 238 I N 0.769 121.328 120.570 -0.018 0.000 2.163 238 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 238 I C 2.300 178.418 176.117 0.002 0.000 1.085 238 I CA 1.867 63.159 61.300 -0.013 0.000 1.347 238 I CB -0.385 37.603 38.000 -0.019 0.000 1.044 238 I HN 0.306 nan 8.210 nan 0.000 0.408 239 I N 0.385 120.957 120.570 0.002 0.000 2.226 239 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 239 I C 2.482 178.613 176.117 0.024 0.000 1.100 239 I CA 1.175 62.481 61.300 0.011 0.000 1.374 239 I CB -0.430 37.573 38.000 0.006 0.000 1.057 239 I HN 0.171 nan 8.210 nan 0.000 0.413 240 K N 0.792 121.209 120.400 0.028 0.000 2.097 240 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 240 K C 2.008 178.644 176.600 0.061 0.000 1.049 240 K CA 1.435 57.749 56.287 0.045 0.000 0.933 240 K CB -0.400 32.132 32.500 0.052 0.000 0.717 240 K HN 0.384 nan 8.250 nan 0.000 0.442 241 I N 0.625 121.216 120.570 0.036 0.000 2.315 241 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 241 I C 2.183 178.346 176.117 0.078 0.000 1.117 241 I CA 0.618 61.954 61.300 0.061 0.000 1.404 241 I CB -0.206 37.796 38.000 0.003 0.000 1.071 241 I HN -0.179 nan 8.210 nan 0.000 0.419 242 V N 0.724 120.657 119.914 0.031 0.000 2.343 242 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 242 V C 2.327 178.415 176.094 -0.010 0.000 1.051 242 V CA 1.925 64.227 62.300 0.002 0.000 1.036 242 V CB -0.700 31.139 31.823 0.026 0.000 0.654 242 V HN 0.436 nan 8.190 nan 0.000 0.451 243 E N -0.493 119.725 120.200 0.030 0.000 2.085 243 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 243 E C 2.013 178.636 176.600 0.038 0.000 0.994 243 E CA 1.713 58.133 56.400 0.033 0.000 0.801 243 E CB -0.285 29.445 29.700 0.049 0.000 0.743 243 E HN 0.669 nan 8.360 nan 0.000 0.453 244 F N 1.461 121.364 119.950 -0.078 0.000 2.095 244 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 244 F C 2.256 177.952 175.800 -0.173 0.000 1.104 244 F CA 1.559 59.507 58.000 -0.088 0.000 1.232 244 F CB -0.224 38.737 39.000 -0.065 0.000 0.987 244 F HN -0.029 nan 8.300 nan 0.000 0.475 245 A N 0.551 123.130 122.820 -0.402 0.000 1.908 245 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 245 A C 2.193 179.301 177.584 -0.794 0.000 1.181 245 A CA 1.982 53.496 52.037 -0.872 0.000 0.627 245 A CB -0.784 17.580 19.000 -1.060 0.000 0.818 245 A HN 0.494 nan 8.150 nan 0.000 0.445 246 K N -0.785 119.399 120.400 -0.360 0.000 2.442 246 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 246 K C 1.764 178.321 176.600 -0.072 0.000 1.042 246 K CA 0.725 56.971 56.287 -0.069 0.000 0.958 246 K CB -0.072 32.445 32.500 0.028 0.000 0.766 246 K HN 0.417 nan 8.250 nan 0.000 0.474 247 R N 0.482 120.879 120.500 -0.172 0.000 2.297 247 R HA 0.144 4.484 4.340 -0.000 0.000 0.197 247 R C 0.282 176.470 176.300 -0.185 0.000 0.943 247 R CA -0.001 56.016 56.100 -0.138 0.000 1.038 247 R CB 0.094 30.327 30.300 -0.111 0.000 0.957 247 R HN 0.057 nan 8.270 nan 0.000 0.484 248 L N 2.877 123.929 121.223 -0.284 0.000 2.360 248 L HA 0.210 4.550 4.340 -0.000 0.000 0.276 248 L C -2.103 174.732 176.870 -0.059 0.000 1.121 248 L CA -2.061 52.640 54.840 -0.232 0.000 0.845 248 L CB 0.407 42.262 42.059 -0.340 0.000 1.143 248 L HN -0.308 nan 8.230 nan 0.000 0.452 249 P HA -0.051 nan 4.420 nan 0.000 0.260 249 P C 0.852 178.169 177.300 0.029 0.000 1.172 249 P CA 1.056 64.155 63.100 -0.001 0.000 0.760 249 P CB 0.614 32.310 31.700 -0.007 0.000 0.773 250 G N 2.793 111.615 108.800 0.036 0.000 2.225 250 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.254 250 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.254 250 G C 0.866 175.795 174.900 0.049 0.000 0.988 250 G CA 0.244 45.363 45.100 0.031 0.000 0.625 250 G HN 0.508 nan 8.290 nan 0.000 0.527 251 F N 2.701 122.618 119.950 -0.055 0.000 2.134 251 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 251 F C 2.838 178.614 175.800 -0.039 0.000 1.097 251 F CA 2.903 60.871 58.000 -0.053 0.000 1.264 251 F CB -0.300 38.652 39.000 -0.080 0.000 1.001 251 F HN 0.319 nan 8.300 nan 0.000 0.479 252 T N -2.651 111.949 114.554 0.077 0.000 3.160 252 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 252 T C 1.970 176.627 174.700 -0.071 0.000 1.147 252 T CA 0.608 62.700 62.100 -0.013 0.000 1.064 252 T CB -0.755 68.150 68.868 0.063 0.000 0.949 252 T HN 0.302 nan 8.240 nan 0.000 0.526 253 G N 0.965 109.720 108.800 -0.074 0.000 2.712 253 G HA2 0.311 4.271 3.960 -0.000 0.000 0.212 253 G HA3 0.311 4.271 3.960 -0.000 0.000 0.212 253 G C 0.498 175.331 174.900 -0.111 0.000 1.142 253 G CA -0.385 44.671 45.100 -0.072 0.000 0.789 253 G HN 0.488 nan 8.290 nan 0.000 0.535 254 L N 1.735 122.843 121.223 -0.192 0.000 2.464 254 L HA 0.244 4.584 4.340 -0.000 0.000 0.264 254 L C 1.259 178.017 176.870 -0.186 0.000 1.199 254 L CA -0.581 54.130 54.840 -0.215 0.000 0.818 254 L CB 0.733 42.583 42.059 -0.348 0.000 1.102 254 L HN 0.186 nan 8.230 nan 0.000 0.473 255 S N 0.589 116.204 115.700 -0.141 0.000 2.573 255 S HA 0.105 4.575 4.470 -0.000 0.000 0.277 255 S C 1.082 175.606 174.600 -0.128 0.000 1.346 255 S CA -0.523 57.612 58.200 -0.108 0.000 1.034 255 S CB 0.544 63.699 63.200 -0.076 0.000 0.879 255 S HN 0.492 nan 8.310 nan 0.000 0.528 256 I N 1.930 122.447 120.570 -0.088 0.000 2.264 256 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 256 I C 2.800 178.881 176.117 -0.060 0.000 1.111 256 I CA 1.542 62.798 61.300 -0.072 0.000 1.382 256 I CB -0.884 37.094 38.000 -0.036 0.000 1.060 256 I HN 0.884 nan 8.210 nan 0.000 0.418 257 A N 0.594 123.384 122.820 -0.051 0.000 1.883 257 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 257 A C 1.974 179.530 177.584 -0.047 0.000 1.186 257 A CA 2.275 54.290 52.037 -0.037 0.000 0.624 257 A CB -0.644 18.338 19.000 -0.030 0.000 0.822 257 A HN 0.330 nan 8.150 nan 0.000 0.444 258 D N -0.565 119.788 120.400 -0.078 0.000 2.144 258 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 258 D C 2.245 178.473 176.300 -0.120 0.000 0.984 258 D CA 1.362 55.307 54.000 -0.091 0.000 0.834 258 D CB -0.407 40.325 40.800 -0.113 0.000 0.955 258 D HN 0.629 nan 8.370 nan 0.000 0.465 259 Q N -0.013 119.659 119.800 -0.214 0.000 2.061 259 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 259 Q C 2.424 178.473 176.000 0.082 0.000 0.984 259 Q CA 1.015 56.676 55.803 -0.236 0.000 0.846 259 Q CB -0.110 28.457 28.738 -0.284 0.000 0.902 259 Q HN 0.361 nan 8.270 nan 0.000 0.421 260 I N 0.132 120.726 120.570 0.040 0.000 2.252 260 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 260 I C 2.248 178.399 176.117 0.057 0.000 1.102 260 I CA 1.150 62.488 61.300 0.062 0.000 1.385 260 I CB -0.398 37.623 38.000 0.033 0.000 1.064 260 I HN 0.212 nan 8.210 nan 0.000 0.414 261 T N 1.457 116.029 114.554 0.031 0.000 2.720 261 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 261 T C 1.957 176.688 174.700 0.052 0.000 1.037 261 T CA 1.335 63.453 62.100 0.030 0.000 1.144 261 T CB -0.329 68.545 68.868 0.010 0.000 0.864 261 T HN 0.233 nan 8.240 nan 0.000 0.444 262 L N 0.189 121.458 121.223 0.078 0.000 2.046 262 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 262 L C 2.504 179.451 176.870 0.128 0.000 1.077 262 L CA 1.118 56.029 54.840 0.119 0.000 0.747 262 L CB -0.586 41.594 42.059 0.202 0.000 0.896 262 L HN 0.245 nan 8.230 nan 0.000 0.432 263 L N -0.336 120.982 121.223 0.159 0.000 2.017 263 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 263 L C 2.642 179.551 176.870 0.066 0.000 1.073 263 L CA 1.447 56.354 54.840 0.112 0.000 0.745 263 L CB -0.408 41.729 42.059 0.129 0.000 0.894 263 L HN 0.180 nan 8.230 nan 0.000 0.432 264 K N -0.168 120.267 120.400 0.058 0.000 2.097 264 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 264 K C 2.131 178.749 176.600 0.030 0.000 1.049 264 K CA 1.377 57.687 56.287 0.037 0.000 0.933 264 K CB -0.246 32.273 32.500 0.031 0.000 0.717 264 K HN 0.306 nan 8.250 nan 0.000 0.442 265 A N 0.696 123.537 122.820 0.035 0.000 2.016 265 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 265 A C 2.063 179.659 177.584 0.020 0.000 1.162 265 A CA 1.522 53.573 52.037 0.025 0.000 0.662 265 A CB -0.142 18.874 19.000 0.027 0.000 0.812 265 A HN 0.300 nan 8.150 nan 0.000 0.450 266 A N -2.373 120.463 122.820 0.027 0.000 2.324 266 A HA 0.228 4.548 4.320 -0.000 0.000 0.220 266 A C 1.842 179.429 177.584 0.004 0.000 1.209 266 A CA 0.706 52.753 52.037 0.016 0.000 0.918 266 A CB -0.760 18.260 19.000 0.032 0.000 0.959 266 A HN 0.447 nan 8.150 nan 0.000 0.507 267 C N -0.932 118.374 119.300 0.009 0.000 2.425 267 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 267 C C 2.441 177.420 174.990 -0.018 0.000 1.280 267 C CA 1.452 60.468 59.018 -0.003 0.000 1.744 267 C CB -1.057 26.686 27.740 0.004 0.000 1.989 267 C HN 0.649 nan 8.230 nan 0.000 0.491 268 L N 1.191 122.407 121.223 -0.012 0.000 2.141 268 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 268 L C 1.853 178.702 176.870 -0.035 0.000 1.094 268 L CA 2.013 56.845 54.840 -0.013 0.000 0.763 268 L CB -0.916 41.142 42.059 -0.003 0.000 0.908 268 L HN 0.284 nan 8.230 nan 0.000 0.437 269 D N -0.239 120.134 120.400 -0.046 0.000 2.104 269 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 269 D C 2.273 178.520 176.300 -0.088 0.000 0.994 269 D CA 1.996 55.951 54.000 -0.076 0.000 0.830 269 D CB -0.209 40.555 40.800 -0.060 0.000 0.959 269 D HN 0.410 nan 8.370 nan 0.000 0.452 270 I N 0.108 120.633 120.570 -0.076 0.000 2.353 270 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 270 I C 2.280 178.312 176.117 -0.141 0.000 1.119 270 I CA 0.405 61.637 61.300 -0.113 0.000 1.417 270 I CB -0.119 37.820 38.000 -0.102 0.000 1.078 270 I HN -0.027 nan 8.210 nan 0.000 0.421 271 L N -0.214 120.954 121.223 -0.092 0.000 2.013 271 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 271 L C 2.747 179.596 176.870 -0.036 0.000 1.073 271 L CA 1.397 56.201 54.840 -0.060 0.000 0.753 271 L CB -0.490 41.563 42.059 -0.010 0.000 0.890 271 L HN 0.277 nan 8.230 nan 0.000 0.432 272 M N -0.978 118.601 119.600 -0.034 0.000 2.086 272 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 272 M C 2.405 178.667 176.300 -0.064 0.000 1.067 272 M CA 1.714 56.987 55.300 -0.044 0.000 1.116 272 M CB -1.083 31.436 32.600 -0.135 0.000 1.348 272 M HN 0.251 nan 8.290 nan 0.000 0.407 273 L N 0.408 121.579 121.223 -0.085 0.000 2.017 273 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 273 L C 2.489 179.324 176.870 -0.058 0.000 1.073 273 L CA 1.879 56.711 54.840 -0.013 0.000 0.745 273 L CB -0.625 41.403 42.059 -0.053 0.000 0.894 273 L HN 0.191 nan 8.230 nan 0.000 0.432 274 R N -0.873 119.509 120.500 -0.197 0.000 2.080 274 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 274 R C 2.232 178.528 176.300 -0.006 0.000 1.137 274 R CA 1.880 57.763 56.100 -0.362 0.000 0.943 274 R CB -0.680 29.169 30.300 -0.751 0.000 0.846 274 R HN 0.357 nan 8.270 nan 0.000 0.431 275 I N 0.400 120.968 120.570 -0.002 0.000 2.315 275 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 275 I C 1.779 177.863 176.117 -0.054 0.000 1.117 275 I CA 1.224 62.506 61.300 -0.030 0.000 1.404 275 I CB -0.137 37.833 38.000 -0.051 0.000 1.071 275 I HN 0.210 nan 8.210 nan 0.000 0.419 276 C N -0.146 119.142 119.300 -0.021 0.000 2.448 276 C HA -0.056 4.404 4.460 -0.000 0.000 0.280 276 C C 2.515 177.526 174.990 0.035 0.000 1.398 276 C CA 1.234 60.237 59.018 -0.026 0.000 1.774 276 C CB -1.554 26.258 27.740 0.120 0.000 1.888 276 C HN 0.491 nan 8.230 nan 0.000 0.519 277 T N 0.300 114.901 114.554 0.079 0.000 3.072 277 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 277 T C 1.574 176.342 174.700 0.113 0.000 1.127 277 T CA 0.905 63.073 62.100 0.114 0.000 1.107 277 T CB -0.217 68.757 68.868 0.176 0.000 0.910 277 T HN 0.512 nan 8.240 nan 0.000 0.513 278 R N 0.637 121.185 120.500 0.081 0.000 2.515 278 R HA 0.185 4.525 4.340 -0.000 0.000 0.294 278 R C -0.560 175.742 176.300 0.003 0.000 1.021 278 R CA -0.300 55.807 56.100 0.012 0.000 1.081 278 R CB -0.097 30.172 30.300 -0.051 0.000 1.263 278 R HN 0.369 nan 8.270 nan 0.000 0.557 279 Y N 1.329 121.555 120.300 -0.124 0.000 2.359 279 Y HA 0.113 4.663 4.550 -0.000 0.000 0.334 279 Y C -0.243 175.610 175.900 -0.078 0.000 1.058 279 Y CA -0.168 57.843 58.100 -0.148 0.000 1.244 279 Y CB 1.063 39.409 38.460 -0.190 0.000 1.187 279 Y HN -0.169 nan 8.280 nan 0.000 0.510 280 T N 10.116 124.381 114.554 -0.482 0.000 2.853 280 T HA 0.195 4.545 4.350 -0.000 0.000 0.317 280 T C -1.891 172.371 174.700 -0.730 0.000 1.059 280 T CA -1.247 60.575 62.100 -0.463 0.000 0.954 280 T CB 1.083 69.826 68.868 -0.208 0.000 0.994 280 T HN 0.530 nan 8.240 nan 0.000 0.479 281 P HA -0.074 nan 4.420 nan 0.000 0.219 281 P C 0.971 178.137 177.300 -0.224 0.000 1.150 281 P CA 1.030 63.760 63.100 -0.618 0.000 0.814 281 P CB 0.447 31.963 31.700 -0.307 0.000 0.787 282 E N 0.059 120.159 120.200 -0.168 0.000 2.153 282 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 282 E C 1.881 178.448 176.600 -0.055 0.000 0.988 282 E CA 1.243 57.594 56.400 -0.081 0.000 0.811 282 E CB -0.661 29.000 29.700 -0.065 0.000 0.746 282 E HN 0.323 nan 8.360 nan 0.000 0.466 283 Q N -0.336 119.422 119.800 -0.069 0.000 2.247 283 Q HA 0.103 4.443 4.340 -0.000 0.000 0.211 283 Q C -0.475 175.543 176.000 0.031 0.000 0.861 283 Q CA 0.187 55.979 55.803 -0.018 0.000 0.949 283 Q CB 0.773 29.501 28.738 -0.017 0.000 1.115 283 Q HN 0.068 nan 8.270 nan 0.000 0.507 284 D N 0.605 121.031 120.400 0.043 0.000 2.699 284 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 284 D C -0.935 175.604 176.300 0.398 0.000 1.136 284 D CA 1.350 55.514 54.000 0.273 0.000 0.668 284 D CB -0.816 40.101 40.800 0.195 0.000 1.060 284 D HN 0.382 nan 8.370 nan 0.000 0.429 285 T N -2.615 112.098 114.554 0.265 0.000 2.924 285 T HA 0.795 5.145 4.350 -0.000 0.000 0.291 285 T C 0.342 175.160 174.700 0.197 0.000 1.045 285 T CA -1.071 61.177 62.100 0.247 0.000 1.015 285 T CB 1.866 70.795 68.868 0.101 0.000 1.103 285 T HN 0.108 nan 8.240 nan 0.000 0.496 286 M N 1.347 121.020 119.600 0.122 0.000 2.535 286 M HA 0.493 4.973 4.480 -0.000 0.000 0.314 286 M C -0.853 175.374 176.300 -0.122 0.000 1.153 286 M CA -0.685 54.577 55.300 -0.064 0.000 0.924 286 M CB 2.834 35.300 32.600 -0.225 0.000 1.710 286 M HN 0.690 nan 8.290 nan 0.000 0.451 287 T N 2.028 116.459 114.554 -0.205 0.000 2.812 287 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 287 T C -0.728 173.810 174.700 -0.269 0.000 0.990 287 T CA -0.391 61.620 62.100 -0.148 0.000 0.960 287 T CB 0.671 69.490 68.868 -0.082 0.000 0.948 287 T HN 0.249 nan 8.240 nan 0.000 0.438 288 F N 0.662 120.608 119.950 -0.006 0.000 2.362 288 F HA 0.325 4.851 4.527 -0.000 0.000 0.311 288 F C 2.013 177.786 175.800 -0.044 0.000 1.161 288 F CA -0.657 57.348 58.000 0.008 0.000 1.085 288 F CB 0.584 39.599 39.000 0.026 0.000 1.311 288 F HN 0.453 nan 8.300 nan 0.000 0.524 289 S N -0.298 115.494 115.700 0.153 0.000 2.515 289 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 289 S C 1.138 175.760 174.600 0.037 0.000 0.987 289 S CA 0.895 59.094 58.200 -0.002 0.000 0.936 289 S CB -0.467 62.727 63.200 -0.010 0.000 0.766 289 S HN 0.679 nan 8.310 nan 0.000 0.528 290 D N 0.049 120.520 120.400 0.117 0.000 2.328 290 D HA 0.199 4.839 4.640 -0.000 0.000 0.221 290 D C 1.245 177.693 176.300 0.246 0.000 1.072 290 D CA 0.660 54.752 54.000 0.153 0.000 0.850 290 D CB -0.368 40.540 40.800 0.180 0.000 0.922 290 D HN 0.330 nan 8.370 nan 0.000 0.516 291 G N 0.471 109.366 108.800 0.157 0.000 2.199 291 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 291 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 291 G C 0.090 174.941 174.900 -0.083 0.000 0.982 291 G CA 0.138 45.309 45.100 0.120 0.000 0.632 291 G HN 0.495 nan 8.290 nan 0.000 0.529 292 L N 2.643 123.739 121.223 -0.211 0.000 2.584 292 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 292 L C 0.199 177.013 176.870 -0.094 0.000 1.195 292 L CA 1.092 55.569 54.840 -0.605 0.000 0.920 292 L CB 0.527 42.408 42.059 -0.297 0.000 1.173 292 L HN 0.132 nan 8.230 nan 0.000 0.489 293 T N 7.214 121.658 114.554 -0.184 0.000 2.809 293 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 293 T C -0.219 174.518 174.700 0.063 0.000 1.015 293 T CA -0.361 61.739 62.100 0.000 0.000 0.954 293 T CB 0.377 69.223 68.868 -0.037 0.000 0.950 293 T HN 0.432 nan 8.240 nan 0.000 0.450 294 L N 4.184 125.520 121.223 0.189 0.000 2.317 294 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 294 L C 0.690 177.684 176.870 0.208 0.000 1.024 294 L CA -1.237 53.728 54.840 0.209 0.000 0.810 294 L CB 1.232 43.488 42.059 0.330 0.000 1.240 294 L HN 0.619 nan 8.230 nan 0.000 0.427 295 N N 2.158 120.950 118.700 0.153 0.000 2.327 295 N HA 0.087 4.827 4.740 -0.000 0.000 0.257 295 N C 0.749 176.347 175.510 0.146 0.000 1.281 295 N CA -0.403 52.735 53.050 0.147 0.000 0.942 295 N CB 0.536 39.069 38.487 0.076 0.000 1.199 295 N HN 0.526 nan 8.380 nan 0.000 0.532 296 R N -0.931 119.573 120.500 0.006 0.000 2.081 296 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 296 R C 1.183 177.393 176.300 -0.149 0.000 1.131 296 R CA 1.900 57.806 56.100 -0.324 0.000 0.960 296 R CB -0.675 29.170 30.300 -0.759 0.000 0.856 296 R HN 0.748 nan 8.270 nan 0.000 0.436 297 T N 0.966 115.471 114.554 -0.083 0.000 2.788 297 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 297 T C 1.732 176.463 174.700 0.052 0.000 1.044 297 T CA 1.477 63.553 62.100 -0.041 0.000 1.139 297 T CB -0.086 68.749 68.868 -0.055 0.000 0.867 297 T HN 0.435 nan 8.240 nan 0.000 0.454 298 Q N -0.007 119.836 119.800 0.072 0.000 2.119 298 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 298 Q C 2.429 178.523 176.000 0.157 0.000 0.972 298 Q CA 0.948 56.814 55.803 0.105 0.000 0.847 298 Q CB -0.177 28.625 28.738 0.106 0.000 0.903 298 Q HN 0.393 nan 8.270 nan 0.000 0.433 299 M N 0.052 119.780 119.600 0.214 0.000 2.108 299 M HA -0.206 4.273 4.480 -0.000 0.000 0.261 299 M C 2.179 178.643 176.300 0.274 0.000 1.066 299 M CA 1.589 57.063 55.300 0.290 0.000 1.107 299 M CB -1.306 31.491 32.600 0.327 0.000 1.356 299 M HN 0.365 nan 8.290 nan 0.000 0.406 300 H N 0.960 120.089 119.070 0.098 0.000 2.319 300 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 300 H C 1.382 176.735 175.328 0.042 0.000 1.097 300 H CA 1.962 58.055 56.048 0.076 0.000 1.285 300 H CB -0.049 29.714 29.762 0.001 0.000 1.368 300 H HN 0.328 nan 8.280 nan 0.000 0.495 301 N N 0.528 119.349 118.700 0.202 0.000 2.459 301 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 301 N C 1.788 177.313 175.510 0.025 0.000 1.046 301 N CA 0.906 54.028 53.050 0.120 0.000 0.904 301 N CB -0.304 38.242 38.487 0.098 0.000 0.964 301 N HN 0.425 nan 8.380 nan 0.000 0.444 302 A N -0.538 122.276 122.820 -0.010 0.000 2.119 302 A HA 0.388 4.708 4.320 -0.000 0.000 0.216 302 A C 1.623 179.084 177.584 -0.205 0.000 1.152 302 A CA 1.382 53.364 52.037 -0.092 0.000 0.708 302 A CB -0.006 18.863 19.000 -0.218 0.000 0.805 302 A HN 0.343 nan 8.150 nan 0.000 0.460 303 G N -2.747 105.894 108.800 -0.266 0.000 3.246 303 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 303 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 303 G C 0.704 175.397 174.900 -0.345 0.000 0.978 303 G CA 0.204 45.121 45.100 -0.305 0.000 0.825 303 G HN 0.226 nan 8.290 nan 0.000 0.546 304 F N 1.926 121.719 119.950 -0.261 0.000 2.234 304 F HA 0.269 4.796 4.527 -0.000 0.000 0.299 304 F C 2.469 178.136 175.800 -0.223 0.000 1.087 304 F CA 2.248 60.161 58.000 -0.144 0.000 1.340 304 F CB -0.226 38.751 39.000 -0.039 0.000 1.031 304 F HN 0.584 nan 8.300 nan 0.000 0.500 305 G N 0.861 109.456 108.800 -0.342 0.000 2.614 305 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.303 305 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.303 305 G C -1.650 173.129 174.900 -0.201 0.000 1.270 305 G CA 0.231 44.950 45.100 -0.636 0.000 0.988 305 G HN 0.196 nan 8.290 nan 0.000 0.551 306 P HA 0.092 nan 4.420 nan 0.000 0.236 306 P C 1.680 179.029 177.300 0.083 0.000 1.172 306 P CA 0.774 63.915 63.100 0.069 0.000 0.759 306 P CB -0.022 31.704 31.700 0.043 0.000 0.843 307 L N -1.427 119.857 121.223 0.102 0.000 2.509 307 L HA 0.090 4.430 4.340 -0.000 0.000 0.222 307 L C 1.757 178.732 176.870 0.173 0.000 1.123 307 L CA 1.516 56.445 54.840 0.148 0.000 0.856 307 L CB -1.355 40.823 42.059 0.198 0.000 0.985 307 L HN -0.132 nan 8.230 nan 0.000 0.456 308 T N -0.294 114.365 114.554 0.175 0.000 2.635 308 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 308 T C 1.367 176.132 174.700 0.109 0.000 1.040 308 T CA 1.964 64.140 62.100 0.125 0.000 1.156 308 T CB -0.261 68.687 68.868 0.134 0.000 0.863 308 T HN 0.406 nan 8.240 nan 0.000 0.430 309 D N 0.974 121.413 120.400 0.064 0.000 2.178 309 D HA 0.026 4.666 4.640 -0.000 0.000 0.202 309 D C 2.190 178.543 176.300 0.089 0.000 0.974 309 D CA 0.603 54.629 54.000 0.043 0.000 0.841 309 D CB -0.200 40.604 40.800 0.007 0.000 0.953 309 D HN 0.332 nan 8.370 nan 0.000 0.478 310 L N 0.609 121.884 121.223 0.086 0.000 2.093 310 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 310 L C 2.570 179.498 176.870 0.096 0.000 1.085 310 L CA 0.570 55.461 54.840 0.084 0.000 0.755 310 L CB -0.305 41.798 42.059 0.073 0.000 0.904 310 L HN -0.076 nan 8.230 nan 0.000 0.435 311 V N -0.705 119.258 119.914 0.082 0.000 2.358 311 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 311 V C 2.260 178.332 176.094 -0.037 0.000 1.047 311 V CA 1.718 64.025 62.300 0.013 0.000 1.035 311 V CB -0.569 31.181 31.823 -0.121 0.000 0.658 311 V HN 0.198 nan 8.190 nan 0.000 0.452 312 F N 0.870 120.702 119.950 -0.195 0.000 2.171 312 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 312 F C 2.401 178.043 175.800 -0.264 0.000 1.090 312 F CA 1.301 59.114 58.000 -0.312 0.000 1.293 312 F CB -0.879 37.968 39.000 -0.255 0.000 1.013 312 F HN 0.094 nan 8.300 nan 0.000 0.486 313 A N -0.562 122.290 122.820 0.052 0.000 1.930 313 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 313 A C 2.101 179.680 177.584 -0.010 0.000 1.175 313 A CA 1.310 53.358 52.037 0.018 0.000 0.627 313 A CB -1.357 17.674 19.000 0.050 0.000 0.815 313 A HN 0.396 nan 8.150 nan 0.000 0.443 314 F N 1.117 121.010 119.950 -0.094 0.000 2.095 314 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 314 F C 2.500 178.215 175.800 -0.141 0.000 1.104 314 F CA 1.355 59.297 58.000 -0.095 0.000 1.232 314 F CB -0.428 38.522 39.000 -0.083 0.000 0.987 314 F HN 0.248 nan 8.300 nan 0.000 0.475 315 A N 0.378 123.077 122.820 -0.202 0.000 1.908 315 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 315 A C 2.490 179.891 177.584 -0.305 0.000 1.181 315 A CA 1.749 53.572 52.037 -0.357 0.000 0.627 315 A CB -1.860 16.742 19.000 -0.663 0.000 0.818 315 A HN 0.531 nan 8.150 nan 0.000 0.445 316 G N -1.506 107.125 108.800 -0.283 0.000 2.422 316 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 316 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 316 G C 1.461 176.312 174.900 -0.081 0.000 1.146 316 G CA 0.979 46.044 45.100 -0.058 0.000 0.769 316 G HN 0.446 nan 8.290 nan 0.000 0.547 317 Q N -0.274 119.419 119.800 -0.179 0.000 2.451 317 Q HA 0.275 4.615 4.340 -0.000 0.000 0.206 317 Q C 2.510 178.352 176.000 -0.263 0.000 0.947 317 Q CA 0.097 55.790 55.803 -0.183 0.000 0.937 317 Q CB 0.166 28.809 28.738 -0.158 0.000 1.025 317 Q HN 0.483 nan 8.270 nan 0.000 0.511 318 L N -0.464 120.538 121.223 -0.368 0.000 2.179 318 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 318 L C 2.066 178.857 176.870 -0.132 0.000 1.096 318 L CA 0.471 55.122 54.840 -0.315 0.000 0.779 318 L CB -0.283 41.563 42.059 -0.355 0.000 0.922 318 L HN 0.210 nan 8.230 nan 0.000 0.443 319 L N 0.238 121.418 121.223 -0.072 0.000 2.013 319 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 319 L C -0.284 176.576 176.870 -0.016 0.000 1.073 319 L CA 1.573 56.406 54.840 -0.012 0.000 0.753 319 L CB -1.839 40.241 42.059 0.034 0.000 0.890 319 L HN 0.254 nan 8.230 nan 0.000 0.432 320 P HA -0.127 nan 4.420 nan 0.000 0.225 320 P C 1.695 178.990 177.300 -0.009 0.000 1.148 320 P CA 1.131 64.224 63.100 -0.013 0.000 0.779 320 P CB 0.021 31.712 31.700 -0.015 0.000 0.780 321 L N -0.820 120.392 121.223 -0.020 0.000 2.395 321 L HA -0.010 4.330 4.340 -0.000 0.000 0.218 321 L C 0.665 177.542 176.870 0.013 0.000 1.130 321 L CA 0.539 55.378 54.840 -0.002 0.000 0.826 321 L CB -1.083 40.968 42.059 -0.013 0.000 0.941 321 L HN 0.017 nan 8.230 nan 0.000 0.451 322 E N 0.536 120.741 120.200 0.009 0.000 2.269 322 E HA -0.234 4.116 4.350 -0.000 0.000 0.223 322 E C 0.080 176.701 176.600 0.036 0.000 1.244 322 E CA 0.094 56.505 56.400 0.019 0.000 0.713 322 E CB -0.989 28.721 29.700 0.018 0.000 1.178 322 E HN 0.452 nan 8.360 nan 0.000 0.370 323 M N 1.164 120.785 119.600 0.035 0.000 2.248 323 M HA 0.023 4.503 4.480 -0.000 0.000 0.337 323 M C 0.833 177.172 176.300 0.064 0.000 1.121 323 M CA 0.326 55.658 55.300 0.054 0.000 1.155 323 M CB 0.300 32.920 32.600 0.033 0.000 1.514 323 M HN 0.126 nan 8.290 nan 0.000 0.452 324 D N 0.942 121.398 120.400 0.094 0.000 2.529 324 D HA 0.162 4.802 4.640 -0.000 0.000 0.273 324 D C 0.047 176.388 176.300 0.067 0.000 1.197 324 D CA -0.504 53.555 54.000 0.098 0.000 1.070 324 D CB 0.420 41.308 40.800 0.146 0.000 1.134 324 D HN 0.438 nan 8.370 nan 0.000 0.590 325 D N -0.631 119.820 120.400 0.085 0.000 2.144 325 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 325 D C 1.820 178.109 176.300 -0.017 0.000 0.978 325 D CA 1.460 55.523 54.000 0.106 0.000 0.833 325 D CB -0.515 40.401 40.800 0.194 0.000 0.961 325 D HN 0.468 nan 8.370 nan 0.000 0.470 326 T N 1.264 115.778 114.554 -0.067 0.000 2.684 326 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 326 T C 1.830 176.363 174.700 -0.278 0.000 1.036 326 T CA 1.266 63.214 62.100 -0.254 0.000 1.148 326 T CB -0.181 68.318 68.868 -0.615 0.000 0.863 326 T HN 0.285 nan 8.240 nan 0.000 0.436 327 E N 0.444 120.544 120.200 -0.165 0.000 2.077 327 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 327 E C 2.481 179.016 176.600 -0.110 0.000 0.989 327 E CA 1.389 57.752 56.400 -0.062 0.000 0.800 327 E CB -0.228 29.521 29.700 0.081 0.000 0.746 327 E HN 0.374 nan 8.360 nan 0.000 0.452 328 T N 0.192 114.640 114.554 -0.176 0.000 2.746 328 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 328 T C 1.912 176.301 174.700 -0.518 0.000 1.039 328 T CA 1.243 63.164 62.100 -0.298 0.000 1.142 328 T CB -0.600 68.098 68.868 -0.284 0.000 0.866 328 T HN 0.387 nan 8.240 nan 0.000 0.444 329 G N 1.299 109.683 108.800 -0.693 0.000 2.421 329 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 329 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 329 G C 1.516 176.378 174.900 -0.062 0.000 1.171 329 G CA 0.471 45.274 45.100 -0.495 0.000 0.775 329 G HN 0.429 nan 8.290 nan 0.000 0.543 330 L N -0.427 120.755 121.223 -0.068 0.000 2.042 330 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 330 L C 2.728 179.614 176.870 0.027 0.000 1.076 330 L CA 0.578 55.421 54.840 0.006 0.000 0.749 330 L CB -0.399 41.649 42.059 -0.018 0.000 0.893 330 L HN 0.212 nan 8.230 nan 0.000 0.432 331 L N -0.696 120.517 121.223 -0.016 0.000 2.046 331 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 331 L C 2.629 179.498 176.870 -0.002 0.000 1.077 331 L CA 1.726 56.565 54.840 -0.002 0.000 0.747 331 L CB -0.449 41.599 42.059 -0.019 0.000 0.896 331 L HN 0.116 nan 8.230 nan 0.000 0.432 332 S N -0.262 115.413 115.700 -0.041 0.000 2.370 332 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 332 S C 2.097 176.786 174.600 0.148 0.000 1.033 332 S CA 1.214 59.409 58.200 -0.008 0.000 1.011 332 S CB -0.679 62.411 63.200 -0.182 0.000 0.852 332 S HN 0.660 nan 8.310 nan 0.000 0.457 333 A N 1.226 124.183 122.820 0.228 0.000 1.933 333 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 333 A C 2.076 179.710 177.584 0.083 0.000 1.175 333 A CA 1.146 53.278 52.037 0.159 0.000 0.628 333 A CB -0.673 18.382 19.000 0.092 0.000 0.814 333 A HN 0.489 nan 8.150 nan 0.000 0.444 334 I N -0.957 119.655 120.570 0.071 0.000 2.252 334 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 334 I C 2.640 178.785 176.117 0.046 0.000 1.102 334 I CA 1.151 62.485 61.300 0.057 0.000 1.385 334 I CB -0.397 37.637 38.000 0.057 0.000 1.064 334 I HN 0.543 nan 8.210 nan 0.000 0.414 335 C N 0.630 119.954 119.300 0.039 0.000 2.422 335 C HA -0.129 4.330 4.460 -0.000 0.000 0.279 335 C C 2.697 177.711 174.990 0.040 0.000 1.305 335 C CA 0.873 59.907 59.018 0.027 0.000 1.757 335 C CB -0.820 26.925 27.740 0.009 0.000 1.962 335 C HN 0.522 nan 8.230 nan 0.000 0.499 336 L N 0.875 122.134 121.223 0.061 0.000 2.068 336 L HA 0.365 4.705 4.340 -0.000 0.000 0.204 336 L C 0.987 177.918 176.870 0.102 0.000 1.076 336 L CA 1.701 56.587 54.840 0.077 0.000 0.753 336 L CB -0.430 41.669 42.059 0.068 0.000 0.910 336 L HN 0.253 nan 8.230 nan 0.000 0.439 337 I N 1.759 122.387 120.570 0.097 0.000 2.224 337 I HA 0.141 4.311 4.170 -0.000 0.000 0.293 337 I C -0.796 175.363 176.117 0.070 0.000 1.155 337 I CA -0.547 60.819 61.300 0.110 0.000 1.297 337 I CB -0.469 37.600 38.000 0.114 0.000 1.487 337 I HN 0.307 nan 8.210 nan 0.000 0.564 338 C N 0.999 120.335 119.300 0.060 0.000 2.608 338 C HA 0.624 5.084 4.460 -0.000 0.000 0.325 338 C C 1.278 176.286 174.990 0.030 0.000 1.147 338 C CA -0.739 58.302 59.018 0.039 0.000 1.359 338 C CB 0.746 28.505 27.740 0.031 0.000 1.912 338 C HN 0.787 nan 8.230 nan 0.000 0.466 339 G N 1.417 110.230 108.800 0.022 0.000 2.848 339 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.208 339 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.208 339 G C 0.873 175.778 174.900 0.010 0.000 1.152 339 G CA 1.059 46.167 45.100 0.013 0.000 0.789 339 G HN 0.970 nan 8.290 nan 0.000 0.531 340 D N -0.028 120.379 120.400 0.011 0.000 2.340 340 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 340 D C 0.851 177.155 176.300 0.007 0.000 1.039 340 D CA -0.292 53.713 54.000 0.007 0.000 0.866 340 D CB -0.025 40.778 40.800 0.006 0.000 0.913 340 D HN -0.056 nan 8.370 nan 0.000 0.523 341 R N 0.910 121.416 120.500 0.010 0.000 2.537 341 R HA 0.156 4.496 4.340 -0.000 0.000 0.280 341 R C 0.656 176.960 176.300 0.006 0.000 1.058 341 R CA -0.343 55.763 56.100 0.011 0.000 1.057 341 R CB 0.175 30.485 30.300 0.018 0.000 0.973 341 R HN 0.327 nan 8.270 nan 0.000 0.438 342 M N 3.154 122.757 119.600 0.005 0.000 2.245 342 M HA -0.073 4.407 4.480 -0.000 0.000 0.344 342 M C -0.349 175.952 176.300 0.002 0.000 1.170 342 M CA 1.085 56.387 55.300 0.003 0.000 1.135 342 M CB 0.407 33.008 32.600 0.003 0.000 1.574 342 M HN 0.643 nan 8.290 nan 0.000 0.452 343 D N 1.685 122.085 120.400 -0.001 0.000 3.070 343 D HA -0.165 4.474 4.640 -0.000 0.000 0.210 343 D C -0.629 175.667 176.300 -0.006 0.000 1.103 343 D CA 0.647 54.645 54.000 -0.003 0.000 0.980 343 D CB -1.660 39.140 40.800 -0.001 0.000 1.100 343 D HN 0.574 nan 8.370 nan 0.000 0.423 344 L N 0.978 122.198 121.223 -0.006 0.000 2.453 344 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 344 L C 2.035 178.895 176.870 -0.016 0.000 1.182 344 L CA 0.284 55.116 54.840 -0.013 0.000 0.858 344 L CB 0.471 42.524 42.059 -0.011 0.000 1.120 344 L HN -0.050 nan 8.230 nan 0.000 0.474 345 E N 1.509 121.695 120.200 -0.023 0.000 2.072 345 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 345 E C -0.030 176.556 176.600 -0.023 0.000 0.982 345 E CA 1.071 57.457 56.400 -0.024 0.000 0.803 345 E CB 0.214 29.897 29.700 -0.030 0.000 0.755 345 E HN 0.584 nan 8.360 nan 0.000 0.453 346 E N 0.340 120.523 120.200 -0.029 0.000 3.651 346 E HA 0.082 4.432 4.350 -0.000 0.000 0.220 346 E C -2.089 174.497 176.600 -0.023 0.000 1.222 346 E CA -1.239 55.145 56.400 -0.027 0.000 1.114 346 E CB 1.211 30.890 29.700 -0.036 0.000 1.278 346 E HN 0.096 nan 8.360 nan 0.000 0.412 347 P HA -0.198 nan 4.420 nan 0.000 0.218 347 P C 0.835 178.131 177.300 -0.007 0.000 1.148 347 P CA 1.216 64.311 63.100 -0.009 0.000 0.822 347 P CB 0.421 32.117 31.700 -0.005 0.000 0.784 348 E N 0.239 120.434 120.200 -0.008 0.000 2.106 348 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 348 E C 2.212 178.808 176.600 -0.006 0.000 0.984 348 E CA 0.851 57.248 56.400 -0.005 0.000 0.806 348 E CB -0.283 29.414 29.700 -0.005 0.000 0.750 348 E HN 0.304 nan 8.360 nan 0.000 0.458 349 K N 0.747 121.139 120.400 -0.013 0.000 2.057 349 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 349 K C 2.169 178.761 176.600 -0.014 0.000 1.049 349 K CA 0.921 57.198 56.287 -0.017 0.000 0.931 349 K CB 0.045 32.527 32.500 -0.030 0.000 0.714 349 K HN -0.014 nan 8.250 nan 0.000 0.440 350 V N 1.871 121.776 119.914 -0.014 0.000 2.295 350 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 350 V C 1.694 177.797 176.094 0.014 0.000 1.049 350 V CA 1.954 64.253 62.300 -0.001 0.000 1.024 350 V CB -0.471 31.352 31.823 0.000 0.000 0.648 350 V HN 0.309 nan 8.190 nan 0.000 0.447 351 D N -0.094 120.312 120.400 0.011 0.000 2.133 351 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 351 D C 2.247 178.557 176.300 0.017 0.000 0.997 351 D CA 1.142 55.151 54.000 0.015 0.000 0.840 351 D CB -0.225 40.582 40.800 0.011 0.000 0.947 351 D HN 0.245 nan 8.370 nan 0.000 0.452 352 K N 0.264 120.670 120.400 0.011 0.000 2.155 352 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 352 K C 2.270 178.879 176.600 0.015 0.000 1.052 352 K CA 0.123 56.417 56.287 0.011 0.000 0.948 352 K CB -0.318 32.184 32.500 0.005 0.000 0.728 352 K HN 0.268 nan 8.250 nan 0.000 0.448 353 L N 0.490 121.723 121.223 0.016 0.000 2.141 353 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 353 L C 2.649 179.538 176.870 0.032 0.000 1.094 353 L CA 0.967 55.821 54.840 0.024 0.000 0.763 353 L CB -0.235 41.843 42.059 0.032 0.000 0.908 353 L HN 0.270 nan 8.230 nan 0.000 0.437 354 Q N 0.216 120.037 119.800 0.036 0.000 2.172 354 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 354 Q C 1.884 177.911 176.000 0.044 0.000 0.964 354 Q CA 1.138 56.967 55.803 0.043 0.000 0.855 354 Q CB 0.186 28.951 28.738 0.045 0.000 0.918 354 Q HN 0.520 nan 8.270 nan 0.000 0.444 355 E N 0.476 120.698 120.200 0.037 0.000 2.049 355 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 355 E C -0.917 175.705 176.600 0.036 0.000 1.007 355 E CA 1.665 58.087 56.400 0.038 0.000 0.809 355 E CB -0.666 29.051 29.700 0.027 0.000 0.749 355 E HN 0.489 nan 8.360 nan 0.000 0.450 356 P HA -0.134 nan 4.420 nan 0.000 0.221 356 P C 1.388 178.704 177.300 0.026 0.000 1.150 356 P CA 1.109 64.221 63.100 0.021 0.000 0.800 356 P CB -0.025 31.684 31.700 0.014 0.000 0.787 357 L N -1.155 120.090 121.223 0.036 0.000 2.056 357 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 357 L C 2.775 179.691 176.870 0.077 0.000 1.078 357 L CA 1.176 56.044 54.840 0.046 0.000 0.749 357 L CB -1.000 41.088 42.059 0.048 0.000 0.901 357 L HN -0.102 nan 8.230 nan 0.000 0.433 358 L N -0.429 120.854 121.223 0.099 0.000 2.017 358 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 358 L C 2.652 179.567 176.870 0.076 0.000 1.073 358 L CA 1.337 56.282 54.840 0.175 0.000 0.745 358 L CB -0.466 41.707 42.059 0.190 0.000 0.894 358 L HN 0.309 nan 8.230 nan 0.000 0.432 359 E N 0.222 120.432 120.200 0.017 0.000 2.058 359 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 359 E C 2.209 178.768 176.600 -0.068 0.000 0.997 359 E CA 1.305 57.675 56.400 -0.051 0.000 0.801 359 E CB -0.018 29.670 29.700 -0.020 0.000 0.746 359 E HN 0.470 nan 8.360 nan 0.000 0.450 360 A N 0.941 123.753 122.820 -0.012 0.000 1.877 360 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 360 A C 2.130 179.729 177.584 0.024 0.000 1.186 360 A CA 1.358 53.400 52.037 0.009 0.000 0.620 360 A CB -0.677 18.333 19.000 0.016 0.000 0.822 360 A HN 0.377 nan 8.150 nan 0.000 0.443 361 L N -0.203 121.043 121.223 0.039 0.000 2.046 361 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 361 L C 2.444 179.302 176.870 -0.020 0.000 1.077 361 L CA 2.372 57.277 54.840 0.108 0.000 0.747 361 L CB -0.646 41.570 42.059 0.263 0.000 0.896 361 L HN 0.473 nan 8.230 nan 0.000 0.432 362 R N -0.883 119.337 120.500 -0.466 0.000 2.073 362 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 362 R C 2.336 178.454 176.300 -0.303 0.000 1.134 362 R CA 1.891 57.476 56.100 -0.859 0.000 0.952 362 R CB -0.520 28.965 30.300 -1.359 0.000 0.850 362 R HN 0.418 nan 8.270 nan 0.000 0.433 363 L N 0.146 121.263 121.223 -0.177 0.000 2.012 363 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 363 L C 2.110 178.975 176.870 -0.007 0.000 1.073 363 L CA 1.913 56.710 54.840 -0.071 0.000 0.748 363 L CB -0.808 41.234 42.059 -0.028 0.000 0.891 363 L HN 0.258 nan 8.230 nan 0.000 0.431 364 Y N -0.096 120.167 120.300 -0.061 0.000 2.145 364 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 364 Y C 2.372 178.266 175.900 -0.010 0.000 1.145 364 Y CA 1.965 60.052 58.100 -0.021 0.000 1.148 364 Y CB -0.480 37.979 38.460 -0.002 0.000 0.981 364 Y HN 0.274 nan 8.280 nan 0.000 0.507 365 A N 0.486 123.378 122.820 0.120 0.000 1.898 365 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 365 A C 2.257 179.830 177.584 -0.019 0.000 1.181 365 A CA 1.706 53.795 52.037 0.087 0.000 0.620 365 A CB -0.558 18.552 19.000 0.184 0.000 0.819 365 A HN 0.528 nan 8.150 nan 0.000 0.442 366 R N -1.095 119.384 120.500 -0.035 0.000 2.092 366 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 366 R C 2.481 178.736 176.300 -0.076 0.000 1.119 366 R CA 1.393 57.469 56.100 -0.039 0.000 0.970 366 R CB -0.257 30.018 30.300 -0.043 0.000 0.864 366 R HN 0.570 nan 8.270 nan 0.000 0.440 367 R N 0.945 121.373 120.500 -0.120 0.000 2.096 367 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 367 R C 2.268 178.460 176.300 -0.180 0.000 1.127 367 R CA 1.492 57.506 56.100 -0.143 0.000 0.968 367 R CB -0.056 30.147 30.300 -0.162 0.000 0.861 367 R HN 0.042 nan 8.270 nan 0.000 0.440 368 R N -0.122 120.218 120.500 -0.267 0.000 2.090 368 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 368 R C 0.232 176.461 176.300 -0.118 0.000 1.110 368 R CA 1.058 57.010 56.100 -0.246 0.000 0.973 368 R CB 0.326 30.412 30.300 -0.357 0.000 0.869 368 R HN 0.053 nan 8.270 nan 0.000 0.440 369 R N -0.108 120.344 120.500 -0.080 0.000 2.644 369 R HA 0.206 4.546 4.340 -0.000 0.000 0.271 369 R C -2.213 174.073 176.300 -0.023 0.000 1.687 369 R CA -1.353 54.725 56.100 -0.037 0.000 1.655 369 R CB 1.704 31.997 30.300 -0.012 0.000 1.285 369 R HN 0.188 nan 8.270 nan 0.000 0.643 370 P HA -0.131 nan 4.420 nan 0.000 0.226 370 P C 1.061 178.354 177.300 -0.012 0.000 1.153 370 P CA 1.098 64.185 63.100 -0.021 0.000 0.777 370 P CB 0.351 32.034 31.700 -0.028 0.000 0.794 371 S N -1.718 113.973 115.700 -0.016 0.000 2.603 371 S HA 0.030 4.500 4.470 -0.000 0.000 0.220 371 S C 0.959 175.545 174.600 -0.023 0.000 0.967 371 S CA -0.048 58.140 58.200 -0.021 0.000 0.920 371 S CB -0.685 62.501 63.200 -0.023 0.000 0.773 371 S HN 0.176 nan 8.310 nan 0.000 0.529 372 Q N 1.490 121.287 119.800 -0.005 0.000 2.943 372 Q HA 0.277 4.617 4.340 -0.000 0.000 0.327 372 Q C -2.204 173.832 176.000 0.060 0.000 0.937 372 Q CA -1.784 54.023 55.803 0.007 0.000 0.914 372 Q CB 1.540 30.288 28.738 0.016 0.000 1.339 372 Q HN 0.373 nan 8.270 nan 0.000 0.417 373 P HA -0.151 nan 4.420 nan 0.000 0.237 373 P C 0.265 177.764 177.300 0.333 0.000 1.178 373 P CA 0.963 64.158 63.100 0.159 0.000 0.766 373 P CB 0.121 31.902 31.700 0.135 0.000 0.876 374 Y N -1.393 118.937 120.300 0.050 0.000 2.490 374 Y HA 0.089 4.639 4.550 -0.000 0.000 0.281 374 Y C 2.423 178.356 175.900 0.056 0.000 1.174 374 Y CA -0.631 57.499 58.100 0.050 0.000 1.295 374 Y CB -0.040 38.436 38.460 0.026 0.000 1.062 374 Y HN -0.109 nan 8.280 nan 0.000 0.522 375 M N 0.047 119.778 119.600 0.219 0.000 2.099 375 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 375 M C 1.834 178.237 176.300 0.172 0.000 1.067 375 M CA 1.756 57.151 55.300 0.157 0.000 1.124 375 M CB -0.812 31.870 32.600 0.138 0.000 1.353 375 M HN 0.335 nan 8.290 nan 0.000 0.410 376 F N 1.628 121.614 119.950 0.059 0.000 2.069 376 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 376 F C -0.839 174.970 175.800 0.016 0.000 1.113 376 F CA 1.719 59.742 58.000 0.040 0.000 1.214 376 F CB -1.423 37.601 39.000 0.040 0.000 0.978 376 F HN 0.184 nan 8.300 nan 0.000 0.474 377 P HA -0.164 nan 4.420 nan 0.000 0.217 377 P C 1.160 178.334 177.300 -0.211 0.000 1.150 377 P CA 1.676 64.601 63.100 -0.291 0.000 0.832 377 P CB -0.267 31.311 31.700 -0.204 0.000 0.787 378 R N -0.658 119.784 120.500 -0.098 0.000 2.081 378 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 378 R C 2.689 178.943 176.300 -0.075 0.000 1.131 378 R CA 1.643 57.707 56.100 -0.060 0.000 0.960 378 R CB -0.771 29.532 30.300 0.005 0.000 0.856 378 R HN 0.209 nan 8.270 nan 0.000 0.436 379 M N 0.435 119.989 119.600 -0.077 0.000 2.080 379 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 379 M C 2.202 178.431 176.300 -0.117 0.000 1.068 379 M CA 1.701 56.961 55.300 -0.066 0.000 1.109 379 M CB -0.319 32.272 32.600 -0.015 0.000 1.342 379 M HN 0.135 nan 8.290 nan 0.000 0.405 380 L N -0.620 120.449 121.223 -0.256 0.000 2.083 380 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 380 L C 2.502 179.293 176.870 -0.132 0.000 1.083 380 L CA 1.125 55.823 54.840 -0.237 0.000 0.752 380 L CB -0.569 41.254 42.059 -0.393 0.000 0.899 380 L HN 0.416 nan 8.230 nan 0.000 0.433 381 M N -0.678 118.850 119.600 -0.119 0.000 2.296 381 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 381 M C 2.015 178.312 176.300 -0.005 0.000 1.064 381 M CA 1.209 56.473 55.300 -0.060 0.000 1.109 381 M CB -0.200 32.363 32.600 -0.061 0.000 1.396 381 M HN 0.071 nan 8.290 nan 0.000 0.430 382 K N 0.721 121.130 120.400 0.015 0.000 2.280 382 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 382 K C 1.633 178.297 176.600 0.107 0.000 1.047 382 K CA 1.193 57.551 56.287 0.119 0.000 0.942 382 K CB -0.554 32.023 32.500 0.129 0.000 0.739 382 K HN 0.462 nan 8.250 nan 0.000 0.457 383 I N 0.944 121.531 120.570 0.028 0.000 2.286 383 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 383 I C 1.959 178.073 176.117 -0.006 0.000 1.115 383 I CA 1.300 62.602 61.300 0.004 0.000 1.392 383 I CB -0.650 37.340 38.000 -0.016 0.000 1.065 383 I HN 0.110 nan 8.210 nan 0.000 0.418 384 T N 0.067 114.620 114.554 -0.002 0.000 2.746 384 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 384 T C 1.484 176.184 174.700 -0.000 0.000 1.039 384 T CA 1.532 63.629 62.100 -0.005 0.000 1.142 384 T CB -0.322 68.544 68.868 -0.005 0.000 0.866 384 T HN 0.308 nan 8.240 nan 0.000 0.444 385 D N 1.167 121.591 120.400 0.040 0.000 2.117 385 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 385 D C 2.142 178.381 176.300 -0.102 0.000 0.987 385 D CA 0.716 54.750 54.000 0.057 0.000 0.829 385 D CB -0.462 40.504 40.800 0.277 0.000 0.961 385 D HN 0.300 nan 8.370 nan 0.000 0.460 386 L N 0.383 121.508 121.223 -0.163 0.000 2.046 386 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 386 L C 2.594 179.360 176.870 -0.172 0.000 1.077 386 L CA 1.108 55.768 54.840 -0.301 0.000 0.747 386 L CB -0.197 41.733 42.059 -0.215 0.000 0.896 386 L HN -0.042 nan 8.230 nan 0.000 0.432 387 R N -0.342 120.102 120.500 -0.092 0.000 2.096 387 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 387 R C 2.344 178.610 176.300 -0.056 0.000 1.127 387 R CA 1.219 57.283 56.100 -0.060 0.000 0.968 387 R CB -0.661 29.619 30.300 -0.034 0.000 0.861 387 R HN 0.448 nan 8.270 nan 0.000 0.440 388 G N 1.065 109.832 108.800 -0.055 0.000 2.402 388 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 388 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 388 G C 1.383 176.254 174.900 -0.048 0.000 1.162 388 G CA 0.361 45.438 45.100 -0.037 0.000 0.777 388 G HN 0.211 nan 8.290 nan 0.000 0.539 389 I N 1.492 122.004 120.570 -0.097 0.000 2.439 389 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 389 I C 3.051 179.132 176.117 -0.060 0.000 1.139 389 I CA 1.633 62.877 61.300 -0.093 0.000 1.438 389 I CB 0.031 37.913 38.000 -0.198 0.000 1.085 389 I HN 0.281 nan 8.210 nan 0.000 0.427 390 S N -1.261 114.393 115.700 -0.077 0.000 2.383 390 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 390 S C 1.985 176.574 174.600 -0.019 0.000 1.026 390 S CA 1.566 59.743 58.200 -0.040 0.000 0.981 390 S CB -1.075 62.096 63.200 -0.049 0.000 0.818 390 S HN 0.421 nan 8.310 nan 0.000 0.472 391 T N 2.591 117.133 114.554 -0.021 0.000 2.684 391 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 391 T C 1.776 176.475 174.700 -0.003 0.000 1.036 391 T CA 1.834 63.927 62.100 -0.011 0.000 1.148 391 T CB -0.358 68.503 68.868 -0.011 0.000 0.863 391 T HN 0.532 nan 8.240 nan 0.000 0.436 392 K N 0.414 120.814 120.400 0.000 0.000 2.097 392 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 392 K C 2.615 179.228 176.600 0.021 0.000 1.049 392 K CA 1.107 57.401 56.287 0.012 0.000 0.933 392 K CB -0.434 32.079 32.500 0.022 0.000 0.717 392 K HN 0.384 nan 8.250 nan 0.000 0.442 393 G N 1.123 109.939 108.800 0.026 0.000 2.422 393 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 393 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 393 G C 1.605 176.510 174.900 0.009 0.000 1.146 393 G CA 0.892 46.011 45.100 0.031 0.000 0.769 393 G HN 0.347 nan 8.290 nan 0.000 0.547 394 A N 1.007 123.830 122.820 0.005 0.000 1.930 394 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 394 A C 2.155 179.735 177.584 -0.006 0.000 1.175 394 A CA 1.844 53.882 52.037 0.001 0.000 0.627 394 A CB -0.336 18.664 19.000 0.000 0.000 0.815 394 A HN 0.469 nan 8.150 nan 0.000 0.443 395 E N -0.813 119.383 120.200 -0.005 0.000 2.110 395 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 395 E C 2.224 178.811 176.600 -0.020 0.000 0.988 395 E CA 1.228 57.622 56.400 -0.010 0.000 0.804 395 E CB -0.153 29.544 29.700 -0.005 0.000 0.745 395 E HN 0.483 nan 8.360 nan 0.000 0.458 396 R N 1.506 121.994 120.500 -0.020 0.000 2.096 396 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 396 R C 1.997 178.258 176.300 -0.066 0.000 1.127 396 R CA 1.560 57.635 56.100 -0.042 0.000 0.968 396 R CB -0.674 29.605 30.300 -0.035 0.000 0.861 396 R HN 0.147 nan 8.270 nan 0.000 0.440 397 A N 0.620 123.412 122.820 -0.046 0.000 1.908 397 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 397 A C 2.285 179.833 177.584 -0.060 0.000 1.181 397 A CA 1.715 53.724 52.037 -0.047 0.000 0.627 397 A CB -0.620 18.376 19.000 -0.007 0.000 0.818 397 A HN 0.389 nan 8.150 nan 0.000 0.445 398 I N 0.244 120.787 120.570 -0.045 0.000 2.226 398 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 398 I C 2.827 178.906 176.117 -0.063 0.000 1.100 398 I CA 1.921 63.194 61.300 -0.044 0.000 1.374 398 I CB -0.572 37.410 38.000 -0.030 0.000 1.057 398 I HN 0.564 nan 8.210 nan 0.000 0.413 399 T N -0.648 113.864 114.554 -0.070 0.000 2.942 399 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 399 T C 1.823 176.449 174.700 -0.124 0.000 1.062 399 T CA 0.518 62.569 62.100 -0.082 0.000 1.139 399 T CB -0.491 68.335 68.868 -0.069 0.000 0.883 399 T HN 0.184 nan 8.240 nan 0.000 0.468 400 L N 1.246 122.370 121.223 -0.164 0.000 2.141 400 L HA 0.139 4.479 4.340 -0.000 0.000 0.209 400 L C 2.318 179.019 176.870 -0.282 0.000 1.094 400 L CA 1.590 56.270 54.840 -0.267 0.000 0.763 400 L CB -0.610 41.255 42.059 -0.324 0.000 0.908 400 L HN 0.153 nan 8.230 nan 0.000 0.437 401 K N -0.971 119.315 120.400 -0.191 0.000 2.209 401 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 401 K C 1.840 178.362 176.600 -0.130 0.000 1.048 401 K CA 1.738 57.935 56.287 -0.150 0.000 0.940 401 K CB -0.273 32.179 32.500 -0.081 0.000 0.729 401 K HN 0.395 nan 8.250 nan 0.000 0.451 402 M N 0.192 119.721 119.600 -0.119 0.000 2.562 402 M HA -0.053 4.427 4.480 -0.000 0.000 0.257 402 M C 0.945 177.182 176.300 -0.106 0.000 1.099 402 M CA 1.252 56.497 55.300 -0.091 0.000 1.099 402 M CB 0.177 32.734 32.600 -0.071 0.000 1.427 402 M HN 0.095 nan 8.290 nan 0.000 0.489 403 E N 0.796 120.902 120.200 -0.157 0.000 2.473 403 E HA 0.194 4.544 4.350 -0.000 0.000 0.204 403 E C 0.453 176.934 176.600 -0.199 0.000 0.994 403 E CA -0.045 56.255 56.400 -0.166 0.000 0.945 403 E CB 0.496 30.079 29.700 -0.194 0.000 0.990 403 E HN 0.516 nan 8.360 nan 0.000 0.493 404 I N -1.646 118.779 120.570 -0.241 0.000 2.498 404 I HA 0.338 4.507 4.170 -0.000 0.000 0.301 404 I C -1.742 174.327 176.117 -0.080 0.000 0.984 404 I CA -2.268 58.896 61.300 -0.227 0.000 1.204 404 I CB 1.082 38.838 38.000 -0.407 0.000 1.362 404 I HN -0.255 nan 8.210 nan 0.000 0.471 405 P HA 0.114 nan 4.420 nan 0.000 0.226 405 P C 0.505 177.826 177.300 0.034 0.000 1.153 405 P CA 0.706 63.817 63.100 0.017 0.000 0.777 405 P CB 0.181 31.907 31.700 0.042 0.000 0.794 406 G N -0.037 108.800 108.800 0.060 0.000 3.021 406 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 406 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 406 G C -3.044 171.897 174.900 0.067 0.000 1.291 406 G CA -1.018 44.117 45.100 0.059 0.000 0.834 406 G HN -0.155 nan 8.290 nan 0.000 0.564 407 P HA 0.247 nan 4.420 nan 0.000 0.272 407 P C -0.088 177.292 177.300 0.134 0.000 1.230 407 P CA -0.119 63.025 63.100 0.073 0.000 0.788 407 P CB 0.793 32.525 31.700 0.053 0.000 0.949 408 M N 1.805 121.492 119.600 0.144 0.000 2.232 408 M HA 0.183 4.662 4.480 -0.000 0.000 0.321 408 M C -1.891 174.487 176.300 0.131 0.000 1.101 408 M CA -1.315 54.121 55.300 0.225 0.000 1.181 408 M CB -0.396 32.333 32.600 0.215 0.000 1.432 408 M HN 0.217 nan 8.290 nan 0.000 0.457 409 P HA -0.006 nan 4.420 nan 0.000 0.267 409 P C -2.042 175.274 177.300 0.026 0.000 1.200 409 P CA -0.743 62.373 63.100 0.027 0.000 0.772 409 P CB -0.087 31.593 31.700 -0.034 0.000 0.855 410 P HA -0.109 nan 4.420 nan 0.000 0.217 410 P C 1.332 178.639 177.300 0.011 0.000 1.150 410 P CA 1.540 64.649 63.100 0.015 0.000 0.832 410 P CB -0.022 31.684 31.700 0.010 0.000 0.787 411 L N -1.186 120.037 121.223 0.001 0.000 2.217 411 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 411 L C 2.712 179.583 176.870 0.003 0.000 1.107 411 L CA 0.921 55.761 54.840 0.000 0.000 0.783 411 L CB -0.672 41.382 42.059 -0.009 0.000 0.919 411 L HN -0.119 nan 8.230 nan 0.000 0.442 412 I N -0.267 120.305 120.570 0.004 0.000 2.252 412 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 412 I C 2.704 178.840 176.117 0.032 0.000 1.102 412 I CA 1.268 62.580 61.300 0.020 0.000 1.385 412 I CB -0.232 37.792 38.000 0.040 0.000 1.064 412 I HN 0.198 nan 8.210 nan 0.000 0.414 413 R N 0.403 120.924 120.500 0.034 0.000 2.096 413 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 413 R C 2.199 178.512 176.300 0.022 0.000 1.127 413 R CA 0.991 57.110 56.100 0.031 0.000 0.968 413 R CB -0.242 30.076 30.300 0.031 0.000 0.861 413 R HN 0.335 nan 8.270 nan 0.000 0.440 414 E N 0.775 120.986 120.200 0.019 0.000 2.085 414 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 414 E C 1.881 178.492 176.600 0.018 0.000 0.994 414 E CA 1.256 57.667 56.400 0.018 0.000 0.801 414 E CB -0.195 29.515 29.700 0.017 0.000 0.743 414 E HN 0.357 nan 8.360 nan 0.000 0.453 415 M N 0.232 119.843 119.600 0.018 0.000 2.159 415 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 415 M C 1.960 178.269 176.300 0.016 0.000 1.063 415 M CA 1.283 56.593 55.300 0.017 0.000 1.110 415 M CB 0.042 32.649 32.600 0.013 0.000 1.374 415 M HN 0.030 nan 8.290 nan 0.000 0.411 416 L N -0.333 120.901 121.223 0.018 0.000 2.313 416 L HA 0.019 4.359 4.340 -0.000 0.000 0.214 416 L C 1.411 178.289 176.870 0.012 0.000 1.119 416 L CA 0.163 55.012 54.840 0.016 0.000 0.809 416 L CB -0.451 41.619 42.059 0.019 0.000 0.933 416 L HN 0.404 nan 8.230 nan 0.000 0.449 417 E N 0.000 120.208 120.200 0.013 0.000 2.725 417 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 417 E CA 0.000 56.407 56.400 0.011 0.000 0.976 417 E CB 0.000 29.707 29.700 0.011 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440