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 3kj0_1_A DATA FIRST_RESID 170 DATA SEQUENCE GSDELYRQSL EIISRYLREQ ATGAKDTKPM GRSGATSRKA LETLRRVGDG DATA SEQUENCE VQRNHETAFQ GMLRKLDIKN EDDVKSLSRV MIHVFSDGVT NWGRIVTLIS DATA SEQUENCE FGAFVAKHLK TINQESCIEP LAESITDVLV RTKRDWLVKQ RGWDGFVEFF DATA SEQUENCE HVEDLEG 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 170 G HA2 0.000 nan 3.960 nan 0.000 0.244 170 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 170 G C 0.000 174.907 174.900 0.011 0.000 0.946 170 G CA 0.000 45.106 45.100 0.010 0.000 0.502 171 S N -0.014 115.698 115.700 0.020 0.000 2.681 171 S HA 0.703 5.140 4.470 -0.054 0.000 0.299 171 S C -0.694 173.930 174.600 0.040 0.000 1.113 171 S CA -0.809 57.407 58.200 0.026 0.000 1.013 171 S CB 2.713 65.934 63.200 0.035 0.000 1.076 171 S HN 0.187 nan 8.310 nan 0.000 0.534 172 D N 0.547 120.979 120.400 0.053 0.000 2.422 172 D HA 0.199 4.807 4.640 -0.054 0.000 0.227 172 D C 0.756 177.137 176.300 0.135 0.000 1.190 172 D CA -0.171 53.880 54.000 0.085 0.000 0.905 172 D CB 0.980 41.825 40.800 0.076 0.000 1.034 172 D HN 0.703 nan 8.370 nan 0.000 0.507 173 E N 2.951 123.214 120.200 0.105 0.000 2.150 173 E HA -0.136 4.181 4.350 -0.054 0.000 0.193 173 E C 1.663 178.341 176.600 0.131 0.000 0.985 173 E CA 0.609 57.071 56.400 0.104 0.000 0.814 173 E CB -0.130 29.616 29.700 0.076 0.000 0.752 173 E HN 0.475 nan 8.360 nan 0.000 0.466 174 L N -0.223 121.090 121.223 0.149 0.000 2.056 174 L HA -0.090 4.218 4.340 -0.054 0.000 0.207 174 L C 2.113 179.113 176.870 0.216 0.000 1.078 174 L CA 1.800 56.749 54.840 0.183 0.000 0.749 174 L CB -0.942 41.211 42.059 0.157 0.000 0.901 174 L HN 0.288 nan 8.230 nan 0.000 0.433 175 Y N 0.241 120.600 120.300 0.098 0.000 2.145 175 Y HA -0.264 4.264 4.550 -0.038 0.000 0.286 175 Y C 2.910 178.859 175.900 0.081 0.000 1.145 175 Y CA 2.210 60.366 58.100 0.092 0.000 1.148 175 Y CB -0.231 38.265 38.460 0.060 0.000 0.981 175 Y HN 0.176 nan 8.280 nan 0.000 0.507 176 R N 0.349 120.950 120.500 0.169 0.000 2.083 176 R HA -0.264 4.043 4.340 -0.054 0.000 0.237 176 R C 2.450 178.726 176.300 -0.039 0.000 1.137 176 R CA 2.171 58.308 56.100 0.063 0.000 0.951 176 R CB -0.520 29.840 30.300 0.099 0.000 0.851 176 R HN 0.564 nan 8.270 nan 0.000 0.434 177 Q N -0.113 119.688 119.800 0.002 0.000 2.084 177 Q HA -0.128 4.179 4.340 -0.054 0.000 0.202 177 Q C 1.936 177.836 176.000 -0.167 0.000 0.978 177 Q CA 2.166 57.937 55.803 -0.054 0.000 0.844 177 Q CB 0.035 28.793 28.738 0.033 0.000 0.898 177 Q HN 0.305 nan 8.270 nan 0.000 0.426 178 S N 0.894 116.581 115.700 -0.021 0.000 2.368 178 S HA -0.157 4.281 4.470 -0.054 0.000 0.225 178 S C 1.783 176.275 174.600 -0.181 0.000 1.030 178 S CA 1.147 59.364 58.200 0.028 0.000 0.999 178 S CB -0.366 63.021 63.200 0.311 0.000 0.844 178 S HN 0.389 nan 8.310 nan 0.000 0.459 179 L N 2.037 123.089 121.223 -0.284 0.000 2.083 179 L HA -0.043 4.264 4.340 -0.054 0.000 0.209 179 L C 2.242 179.001 176.870 -0.186 0.000 1.083 179 L CA 1.863 56.528 54.840 -0.293 0.000 0.752 179 L CB -0.692 41.108 42.059 -0.431 0.000 0.899 179 L HN 0.329 nan 8.230 nan 0.000 0.433 180 E N -0.388 119.705 120.200 -0.179 0.000 2.051 180 E HA -0.246 4.071 4.350 -0.054 0.000 0.192 180 E C 2.220 178.713 176.600 -0.178 0.000 0.991 180 E CA 1.874 58.187 56.400 -0.145 0.000 0.799 180 E CB -0.220 29.403 29.700 -0.128 0.000 0.748 180 E HN 0.630 nan 8.360 nan 0.000 0.449 181 I N 0.611 121.001 120.570 -0.301 0.000 2.142 181 I HA -0.281 3.856 4.170 -0.054 0.000 0.240 181 I C 2.378 178.365 176.117 -0.216 0.000 1.078 181 I CA 1.072 62.148 61.300 -0.374 0.000 1.343 181 I CB -0.181 37.321 38.000 -0.830 0.000 1.046 181 I HN 0.200 nan 8.210 nan 0.000 0.405 182 I N -0.226 120.234 120.570 -0.183 0.000 2.286 182 I HA -0.226 3.911 4.170 -0.054 0.000 0.245 182 I C 2.607 178.738 176.117 0.023 0.000 1.104 182 I CA 1.043 62.328 61.300 -0.025 0.000 1.397 182 I CB -0.306 37.703 38.000 0.015 0.000 1.072 182 I HN 0.123 nan 8.210 nan 0.000 0.417 183 S N 0.587 116.270 115.700 -0.029 0.000 2.359 183 S HA -0.159 4.278 4.470 -0.054 0.000 0.224 183 S C 2.083 176.678 174.600 -0.009 0.000 1.035 183 S CA 1.253 59.443 58.200 -0.018 0.000 1.018 183 S CB -0.281 62.898 63.200 -0.036 0.000 0.876 183 S HN 0.354 nan 8.310 nan 0.000 0.448 184 R N -0.470 120.022 120.500 -0.013 0.000 2.081 184 R HA -0.115 4.193 4.340 -0.054 0.000 0.235 184 R C 2.247 178.571 176.300 0.041 0.000 1.131 184 R CA 1.571 57.672 56.100 0.000 0.000 0.960 184 R CB -0.535 29.758 30.300 -0.011 0.000 0.856 184 R HN 0.465 nan 8.270 nan 0.000 0.436 185 Y N 1.416 121.685 120.300 -0.051 0.000 2.145 185 Y HA -0.213 4.283 4.550 -0.089 0.000 0.286 185 Y C 1.980 177.877 175.900 -0.005 0.000 1.145 185 Y CA 1.333 59.420 58.100 -0.022 0.000 1.148 185 Y CB -0.349 38.102 38.460 -0.014 0.000 0.981 185 Y HN -0.101 nan 8.280 nan 0.000 0.507 186 L N 0.170 121.361 121.223 -0.054 0.000 2.046 186 L HA -0.187 4.120 4.340 -0.054 0.000 0.208 186 L C 2.592 179.375 176.870 -0.146 0.000 1.077 186 L CA 1.953 56.716 54.840 -0.129 0.000 0.747 186 L CB -0.974 41.071 42.059 -0.023 0.000 0.896 186 L HN 0.118 nan 8.230 nan 0.000 0.432 187 R N 0.279 120.724 120.500 -0.092 0.000 2.075 187 R HA -0.163 4.145 4.340 -0.054 0.000 0.232 187 R C 2.222 178.464 176.300 -0.098 0.000 1.126 187 R CA 1.685 57.737 56.100 -0.080 0.000 0.963 187 R CB -0.275 29.995 30.300 -0.050 0.000 0.858 187 R HN 0.666 nan 8.270 nan 0.000 0.435 188 E N -0.542 119.592 120.200 -0.109 0.000 2.107 188 E HA -0.196 4.121 4.350 -0.054 0.000 0.191 188 E C 1.625 178.134 176.600 -0.152 0.000 0.982 188 E CA 0.697 57.036 56.400 -0.102 0.000 0.809 188 E CB -0.225 29.441 29.700 -0.057 0.000 0.756 188 E HN 0.261 nan 8.360 nan 0.000 0.459 189 Q N 0.670 120.307 119.800 -0.272 0.000 2.084 189 Q HA -0.059 4.249 4.340 -0.054 0.000 0.202 189 Q C 2.269 178.168 176.000 -0.169 0.000 0.978 189 Q CA 1.712 57.350 55.803 -0.275 0.000 0.844 189 Q CB -0.262 28.203 28.738 -0.455 0.000 0.898 189 Q HN 0.483 nan 8.270 nan 0.000 0.426 190 A N 0.439 123.166 122.820 -0.155 0.000 2.014 190 A HA -0.094 4.194 4.320 -0.054 0.000 0.218 190 A C 2.080 179.605 177.584 -0.097 0.000 1.163 190 A CA 1.914 53.878 52.037 -0.122 0.000 0.652 190 A CB -0.246 18.687 19.000 -0.113 0.000 0.808 190 A HN 0.505 nan 8.150 nan 0.000 0.449 191 T N -6.392 108.110 114.554 -0.087 0.000 2.969 191 T HA 0.423 4.741 4.350 -0.054 0.000 0.250 191 T C 1.489 176.156 174.700 -0.055 0.000 1.021 191 T CA 1.113 63.174 62.100 -0.066 0.000 1.003 191 T CB 0.288 69.122 68.868 -0.057 0.000 1.040 191 T HN 1.629 nan 8.240 nan 0.000 0.492 192 G N 1.661 110.426 108.800 -0.058 0.000 2.179 192 G HA2 -0.025 3.902 3.960 -0.054 0.000 0.260 192 G HA3 -0.025 3.902 3.960 -0.054 0.000 0.260 192 G C 0.261 175.143 174.900 -0.031 0.000 0.977 192 G CA 0.000 45.075 45.100 -0.041 0.000 0.641 192 G HN 1.256 nan 8.290 nan 0.000 0.533 193 A N 0.007 122.806 122.820 -0.034 0.000 2.310 193 A HA 0.721 5.009 4.320 -0.054 0.000 0.299 193 A C 0.316 177.888 177.584 -0.020 0.000 1.147 193 A CA -0.253 51.769 52.037 -0.024 0.000 0.818 193 A CB 0.662 19.646 19.000 -0.025 0.000 1.096 193 A HN 0.281 nan 8.150 nan 0.000 0.495 194 K N 2.194 122.588 120.400 -0.011 0.000 2.292 194 K HA 0.139 4.426 4.320 -0.054 0.000 0.270 194 K C -0.933 175.663 176.600 -0.006 0.000 1.062 194 K CA -0.605 55.680 56.287 -0.004 0.000 0.916 194 K CB 0.880 33.383 32.500 0.004 0.000 1.166 194 K HN 0.806 nan 8.250 nan 0.000 0.458 195 D N 2.014 122.409 120.400 -0.008 0.000 2.533 195 D HA -0.081 4.527 4.640 -0.054 0.000 0.236 195 D C 0.966 177.261 176.300 -0.008 0.000 1.137 195 D CA 0.603 54.596 54.000 -0.010 0.000 0.867 195 D CB 1.052 41.844 40.800 -0.013 0.000 1.170 195 D HN 0.631 nan 8.370 nan 0.000 0.474 196 T N 0.740 115.289 114.554 -0.008 0.000 3.107 196 T HA 0.029 4.346 4.350 -0.054 0.000 0.249 196 T C 0.976 175.672 174.700 -0.007 0.000 1.096 196 T CA -0.267 61.829 62.100 -0.006 0.000 1.012 196 T CB 0.089 68.953 68.868 -0.005 0.000 0.977 196 T HN 0.325 nan 8.240 nan 0.000 0.527 197 K N 2.720 123.115 120.400 -0.009 0.000 2.448 197 K HA 0.197 4.485 4.320 -0.054 0.000 0.278 197 K C -2.496 174.097 176.600 -0.011 0.000 1.009 197 K CA -1.411 54.870 56.287 -0.010 0.000 0.995 197 K CB 0.146 32.639 32.500 -0.012 0.000 0.917 197 K HN 0.092 nan 8.250 nan 0.000 0.481 198 P HA -0.020 nan 4.420 nan 0.000 0.271 198 P C 0.619 177.910 177.300 -0.014 0.000 1.218 198 P CA -0.317 62.777 63.100 -0.009 0.000 0.780 198 P CB 0.565 32.262 31.700 -0.006 0.000 0.901 199 M N 1.002 120.592 119.600 -0.017 0.000 2.077 199 M HA 0.070 4.518 4.480 -0.054 0.000 0.261 199 M C 1.363 177.650 176.300 -0.022 0.000 1.070 199 M CA 1.926 57.210 55.300 -0.027 0.000 1.125 199 M CB -1.899 30.683 32.600 -0.031 0.000 1.339 199 M HN 0.723 nan 8.290 nan 0.000 0.409 200 G N 0.161 108.953 108.800 -0.012 0.000 2.482 200 G HA2 -0.219 3.709 3.960 -0.054 0.000 0.214 200 G HA3 -0.219 3.709 3.960 -0.054 0.000 0.214 200 G C -0.213 174.686 174.900 -0.003 0.000 1.271 200 G CA -0.154 44.942 45.100 -0.006 0.000 0.944 200 G HN 0.520 nan 8.290 nan 0.000 0.568 201 R N 0.422 120.924 120.500 0.003 0.000 2.585 201 R HA 0.363 4.671 4.340 -0.054 0.000 0.275 201 R C 1.083 177.389 176.300 0.010 0.000 1.018 201 R CA 1.257 57.363 56.100 0.010 0.000 1.072 201 R CB -0.352 29.959 30.300 0.017 0.000 0.953 201 R HN 1.542 nan 8.270 nan 0.000 0.419 202 S N 1.759 117.468 115.700 0.016 0.000 3.445 202 S HA -0.188 4.249 4.470 -0.054 0.000 0.319 202 S C 1.177 175.779 174.600 0.005 0.000 1.209 202 S CA 0.771 58.984 58.200 0.021 0.000 0.934 202 S CB -1.333 61.889 63.200 0.037 0.000 0.999 202 S HN 1.021 nan 8.310 nan 0.000 0.582 203 G N 0.985 109.784 108.800 -0.002 0.000 2.450 203 G HA2 -0.027 3.901 3.960 -0.054 0.000 0.220 203 G HA3 -0.027 3.901 3.960 -0.054 0.000 0.220 203 G C 1.488 176.383 174.900 -0.008 0.000 1.130 203 G CA 1.158 46.250 45.100 -0.013 0.000 0.760 203 G HN 0.950 nan 8.290 nan 0.000 0.557 204 A N 0.365 123.188 122.820 0.005 0.000 1.858 204 A HA -0.045 4.242 4.320 -0.054 0.000 0.216 204 A C 2.548 180.144 177.584 0.020 0.000 1.190 204 A CA 2.533 54.577 52.037 0.012 0.000 0.617 204 A CB -1.078 17.932 19.000 0.016 0.000 0.827 204 A HN 0.292 nan 8.150 nan 0.000 0.443 205 T N 0.147 114.720 114.554 0.032 0.000 2.708 205 T HA -0.113 4.205 4.350 -0.054 0.000 0.266 205 T C 2.270 176.986 174.700 0.027 0.000 1.037 205 T CA 1.727 63.863 62.100 0.059 0.000 1.146 205 T CB -0.365 68.562 68.868 0.097 0.000 0.865 205 T HN 0.482 nan 8.240 nan 0.000 0.435 206 S N 0.815 116.495 115.700 -0.033 0.000 2.370 206 S HA -0.118 4.319 4.470 -0.054 0.000 0.226 206 S C 2.070 176.614 174.600 -0.094 0.000 1.033 206 S CA 1.127 59.250 58.200 -0.129 0.000 1.011 206 S CB -0.267 62.849 63.200 -0.141 0.000 0.852 206 S HN 0.454 nan 8.310 nan 0.000 0.457 207 R N 1.491 121.967 120.500 -0.041 0.000 2.073 207 R HA -0.081 4.227 4.340 -0.054 0.000 0.234 207 R C 2.034 178.338 176.300 0.005 0.000 1.134 207 R CA 1.520 57.609 56.100 -0.019 0.000 0.952 207 R CB -0.167 30.130 30.300 -0.005 0.000 0.850 207 R HN 0.285 nan 8.270 nan 0.000 0.433 208 K N -0.107 120.310 120.400 0.028 0.000 2.147 208 K HA -0.078 4.210 4.320 -0.054 0.000 0.205 208 K C 2.100 178.762 176.600 0.103 0.000 1.049 208 K CA 1.220 57.544 56.287 0.061 0.000 0.936 208 K CB -0.093 32.449 32.500 0.069 0.000 0.722 208 K HN 0.261 nan 8.250 nan 0.000 0.446 209 A N 1.465 124.352 122.820 0.112 0.000 1.873 209 A HA -0.152 4.136 4.320 -0.054 0.000 0.215 209 A C 2.091 179.740 177.584 0.109 0.000 1.186 209 A CA 1.092 53.260 52.037 0.220 0.000 0.616 209 A CB -0.492 18.522 19.000 0.022 0.000 0.823 209 A HN 0.208 nan 8.150 nan 0.000 0.442 210 L N 0.345 121.543 121.223 -0.041 0.000 2.046 210 L HA -0.149 4.158 4.340 -0.054 0.000 0.208 210 L C 2.191 179.067 176.870 0.011 0.000 1.077 210 L CA 2.395 57.204 54.840 -0.051 0.000 0.747 210 L CB -0.793 41.236 42.059 -0.050 0.000 0.896 210 L HN 0.542 nan 8.230 nan 0.000 0.432 211 E N -1.289 118.930 120.200 0.032 0.000 2.085 211 E HA -0.209 4.109 4.350 -0.054 0.000 0.194 211 E C 1.923 178.541 176.600 0.030 0.000 0.994 211 E CA 1.783 58.205 56.400 0.037 0.000 0.801 211 E CB -0.302 29.420 29.700 0.036 0.000 0.743 211 E HN 0.530 nan 8.360 nan 0.000 0.453 212 T N 1.649 116.235 114.554 0.053 0.000 2.708 212 T HA -0.147 4.171 4.350 -0.054 0.000 0.266 212 T C 1.812 176.487 174.700 -0.042 0.000 1.037 212 T CA 0.782 62.883 62.100 0.002 0.000 1.146 212 T CB -0.243 68.618 68.868 -0.012 0.000 0.865 212 T HN 0.011 nan 8.240 nan 0.000 0.435 213 L N 1.239 122.488 121.223 0.044 0.000 2.083 213 L HA -0.010 4.297 4.340 -0.054 0.000 0.209 213 L C 2.442 179.127 176.870 -0.307 0.000 1.083 213 L CA 1.609 56.346 54.840 -0.171 0.000 0.752 213 L CB -0.518 41.317 42.059 -0.373 0.000 0.899 213 L HN 0.112 nan 8.230 nan 0.000 0.433 214 R N -1.077 119.367 120.500 -0.095 0.000 2.073 214 R HA -0.188 4.120 4.340 -0.054 0.000 0.234 214 R C 2.428 178.770 176.300 0.070 0.000 1.134 214 R CA 1.778 57.943 56.100 0.107 0.000 0.952 214 R CB -0.392 29.984 30.300 0.126 0.000 0.850 214 R HN 0.360 nan 8.270 nan 0.000 0.433 215 R N 0.858 121.360 120.500 0.003 0.000 2.062 215 R HA -0.117 4.190 4.340 -0.054 0.000 0.231 215 R C 2.279 178.559 176.300 -0.034 0.000 1.136 215 R CA 1.964 58.058 56.100 -0.011 0.000 0.948 215 R CB -0.215 30.066 30.300 -0.033 0.000 0.845 215 R HN 0.244 nan 8.270 nan 0.000 0.430 216 V N -1.738 118.104 119.914 -0.120 0.000 2.488 216 V HA 0.137 4.225 4.120 -0.054 0.000 0.246 216 V C 2.180 178.242 176.094 -0.054 0.000 1.046 216 V CA 1.668 63.868 62.300 -0.167 0.000 1.053 216 V CB -1.234 30.291 31.823 -0.496 0.000 0.679 216 V HN 0.430 nan 8.190 nan 0.000 0.458 217 G N 0.365 109.150 108.800 -0.025 0.000 2.422 217 G HA2 -0.228 3.699 3.960 -0.054 0.000 0.218 217 G HA3 -0.228 3.699 3.960 -0.054 0.000 0.218 217 G C 1.074 176.119 174.900 0.242 0.000 1.146 217 G CA 1.119 46.298 45.100 0.132 0.000 0.769 217 G HN 0.564 nan 8.290 nan 0.000 0.547 218 D N 0.348 120.873 120.400 0.209 0.000 2.178 218 D HA 0.015 4.623 4.640 -0.054 0.000 0.202 218 D C 2.598 178.972 176.300 0.124 0.000 0.974 218 D CA 1.141 55.251 54.000 0.184 0.000 0.841 218 D CB -0.414 40.474 40.800 0.146 0.000 0.953 218 D HN 0.298 nan 8.370 nan 0.000 0.478 219 G N 0.283 109.135 108.800 0.086 0.000 2.402 219 G HA2 -0.187 3.740 3.960 -0.054 0.000 0.216 219 G HA3 -0.187 3.740 3.960 -0.054 0.000 0.216 219 G C 1.767 176.710 174.900 0.072 0.000 1.162 219 G CA 0.543 45.677 45.100 0.057 0.000 0.777 219 G HN 0.210 nan 8.290 nan 0.000 0.539 220 V N 0.684 120.669 119.914 0.118 0.000 2.295 220 V HA -0.263 3.824 4.120 -0.054 0.000 0.246 220 V C 2.917 179.050 176.094 0.065 0.000 1.049 220 V CA 2.267 64.662 62.300 0.159 0.000 1.024 220 V CB -0.671 31.274 31.823 0.204 0.000 0.648 220 V HN 0.431 nan 8.190 nan 0.000 0.447 221 Q N -0.477 119.407 119.800 0.139 0.000 2.084 221 Q HA -0.194 4.113 4.340 -0.054 0.000 0.202 221 Q C 2.507 178.514 176.000 0.013 0.000 0.978 221 Q CA 1.553 57.433 55.803 0.129 0.000 0.844 221 Q CB -0.218 28.737 28.738 0.361 0.000 0.898 221 Q HN 0.592 nan 8.270 nan 0.000 0.426 222 R N 0.351 120.873 120.500 0.037 0.000 2.062 222 R HA -0.043 4.265 4.340 -0.054 0.000 0.229 222 R C 1.916 178.157 176.300 -0.099 0.000 1.128 222 R CA 1.115 57.216 56.100 0.001 0.000 0.960 222 R CB -0.213 30.098 30.300 0.019 0.000 0.855 222 R HN 0.242 nan 8.270 nan 0.000 0.432 223 N N 0.462 119.074 118.700 -0.147 0.000 2.205 223 N HA -0.127 4.580 4.740 -0.054 0.000 0.186 223 N C 0.368 175.514 175.510 -0.607 0.000 1.015 223 N CA 1.345 54.189 53.050 -0.343 0.000 0.862 223 N CB -0.086 38.184 38.487 -0.362 0.000 0.986 223 N HN 0.403 nan 8.380 nan 0.000 0.429 224 H N -1.129 117.747 119.070 -0.324 0.000 2.549 224 H HA 0.220 4.742 4.556 -0.055 0.000 0.253 224 H C 0.915 175.903 175.328 -0.567 0.000 1.170 224 H CA -0.282 55.479 56.048 -0.478 0.000 0.943 224 H CB 0.528 29.873 29.762 -0.695 0.000 1.849 224 H HN 0.193 nan 8.280 nan 0.000 0.603 225 E N 0.491 120.546 120.200 -0.241 0.000 2.085 225 E HA -0.168 4.150 4.350 -0.054 0.000 0.194 225 E C 1.161 177.736 176.600 -0.042 0.000 0.994 225 E CA 1.763 58.101 56.400 -0.105 0.000 0.801 225 E CB 0.308 30.038 29.700 0.049 0.000 0.743 225 E HN 0.381 nan 8.360 nan 0.000 0.453 226 T N 0.544 115.080 114.554 -0.030 0.000 2.746 226 T HA -0.111 4.206 4.350 -0.054 0.000 0.267 226 T C 1.826 176.544 174.700 0.029 0.000 1.039 226 T CA 1.258 63.369 62.100 0.019 0.000 1.142 226 T CB -0.289 68.582 68.868 0.005 0.000 0.866 226 T HN 0.340 nan 8.240 nan 0.000 0.444 227 A N 1.418 124.240 122.820 0.003 0.000 1.865 227 A HA -0.052 4.236 4.320 -0.054 0.000 0.217 227 A C 1.982 179.658 177.584 0.155 0.000 1.191 227 A CA 1.399 53.468 52.037 0.054 0.000 0.623 227 A CB -0.964 18.065 19.000 0.048 0.000 0.826 227 A HN 0.407 nan 8.150 nan 0.000 0.444 228 F N -0.098 119.736 119.950 -0.193 0.000 2.134 228 F HA -0.154 4.339 4.527 -0.057 0.000 0.299 228 F C 2.570 178.258 175.800 -0.186 0.000 1.097 228 F CA 1.536 59.332 58.000 -0.340 0.000 1.264 228 F CB -1.187 37.188 39.000 -1.040 0.000 1.001 228 F HN 0.359 nan 8.300 nan 0.000 0.479 229 Q N 0.415 120.286 119.800 0.120 0.000 2.084 229 Q HA -0.068 4.240 4.340 -0.054 0.000 0.202 229 Q C 2.469 178.599 176.000 0.218 0.000 0.978 229 Q CA 2.029 58.036 55.803 0.339 0.000 0.844 229 Q CB -1.040 27.880 28.738 0.303 0.000 0.898 229 Q HN 0.339 nan 8.270 nan 0.000 0.426 230 G N 0.168 109.053 108.800 0.141 0.000 2.440 230 G HA2 -0.260 3.668 3.960 -0.054 0.000 0.218 230 G HA3 -0.260 3.668 3.960 -0.054 0.000 0.218 230 G C 1.407 176.362 174.900 0.092 0.000 1.154 230 G CA 1.102 46.258 45.100 0.094 0.000 0.767 230 G HN 0.369 nan 8.290 nan 0.000 0.552 231 M N -0.466 119.198 119.600 0.107 0.000 2.067 231 M HA -0.002 4.445 4.480 -0.054 0.000 0.260 231 M C 2.509 178.914 176.300 0.176 0.000 1.069 231 M CA 1.120 56.475 55.300 0.092 0.000 1.117 231 M CB -0.486 32.098 32.600 -0.026 0.000 1.334 231 M HN 0.270 nan 8.290 nan 0.000 0.407 232 L N 0.667 122.057 121.223 0.278 0.000 2.013 232 L HA -0.229 4.079 4.340 -0.054 0.000 0.212 232 L C 2.579 179.468 176.870 0.032 0.000 1.073 232 L CA 1.927 56.869 54.840 0.170 0.000 0.753 232 L CB -0.732 41.456 42.059 0.215 0.000 0.890 232 L HN 0.225 nan 8.230 nan 0.000 0.432 233 R N -0.711 119.827 120.500 0.064 0.000 2.096 233 R HA -0.193 4.115 4.340 -0.054 0.000 0.240 233 R C 1.864 178.177 176.300 0.022 0.000 1.139 233 R CA 1.691 57.810 56.100 0.031 0.000 0.952 233 R CB -0.076 30.259 30.300 0.057 0.000 0.854 233 R HN 0.253 nan 8.270 nan 0.000 0.436 234 K N 0.404 120.824 120.400 0.034 0.000 2.314 234 K HA 0.054 4.341 4.320 -0.054 0.000 0.198 234 K C 1.994 178.609 176.600 0.024 0.000 1.045 234 K CA 0.444 56.746 56.287 0.025 0.000 0.988 234 K CB 0.019 32.531 32.500 0.021 0.000 0.783 234 K HN 0.279 nan 8.250 nan 0.000 0.484 235 L N 0.826 122.070 121.223 0.035 0.000 2.275 235 L HA -0.127 4.181 4.340 -0.054 0.000 0.215 235 L C 0.043 176.929 176.870 0.027 0.000 1.119 235 L CA 0.454 55.318 54.840 0.040 0.000 0.790 235 L CB -0.584 41.521 42.059 0.077 0.000 0.919 235 L HN 0.265 nan 8.230 nan 0.000 0.443 236 D N 0.874 121.279 120.400 0.009 0.000 2.802 236 D HA -0.227 4.380 4.640 -0.054 0.000 0.229 236 D C -0.167 176.158 176.300 0.043 0.000 1.203 236 D CA 0.350 54.361 54.000 0.018 0.000 0.712 236 D CB -0.788 40.029 40.800 0.028 0.000 0.973 236 D HN 0.215 nan 8.370 nan 0.000 0.407 237 I N 1.234 121.831 120.570 0.045 0.000 2.452 237 I HA 0.087 4.225 4.170 -0.054 0.000 0.287 237 I C 1.666 177.888 176.117 0.175 0.000 1.079 237 I CA 0.042 61.401 61.300 0.098 0.000 1.387 237 I CB 1.087 39.144 38.000 0.095 0.000 1.404 237 I HN 0.134 nan 8.210 nan 0.000 0.522 238 K N 3.962 124.423 120.400 0.101 0.000 2.474 238 K HA 0.164 4.451 4.320 -0.054 0.000 0.202 238 K C -0.139 176.482 176.600 0.035 0.000 1.248 238 K CA 0.022 56.354 56.287 0.074 0.000 0.946 238 K CB 0.453 32.986 32.500 0.054 0.000 1.102 238 K HN 0.786 nan 8.250 nan 0.000 0.541 239 N N -1.116 117.604 118.700 0.034 0.000 3.364 239 N HA -0.027 4.680 4.740 -0.054 0.000 0.294 239 N C 0.116 175.640 175.510 0.023 0.000 1.562 239 N CA -0.733 52.328 53.050 0.018 0.000 0.862 239 N CB 0.510 39.004 38.487 0.013 0.000 1.691 239 N HN -0.154 nan 8.380 nan 0.000 0.572 240 E N -0.868 119.342 120.200 0.016 0.000 2.204 240 E HA -0.166 4.152 4.350 -0.054 0.000 0.195 240 E C 0.078 176.693 176.600 0.025 0.000 0.990 240 E CA 1.298 57.710 56.400 0.019 0.000 0.821 240 E CB -0.130 29.579 29.700 0.015 0.000 0.750 240 E HN 0.475 nan 8.360 nan 0.000 0.477 241 D N 0.933 121.347 120.400 0.024 0.000 2.178 241 D HA -0.158 4.449 4.640 -0.054 0.000 0.201 241 D C 1.313 177.632 176.300 0.032 0.000 0.980 241 D CA 0.974 54.990 54.000 0.026 0.000 0.842 241 D CB -0.135 40.678 40.800 0.022 0.000 0.948 241 D HN 0.292 nan 8.370 nan 0.000 0.472 242 D N 0.189 120.611 120.400 0.036 0.000 2.162 242 D HA -0.061 4.546 4.640 -0.054 0.000 0.203 242 D C 2.378 178.707 176.300 0.048 0.000 0.967 242 D CA 0.232 54.258 54.000 0.043 0.000 0.840 242 D CB -0.111 40.718 40.800 0.049 0.000 0.972 242 D HN 0.071 nan 8.370 nan 0.000 0.482 243 V N 1.816 121.757 119.914 0.045 0.000 2.255 243 V HA -0.229 3.859 4.120 -0.054 0.000 0.247 243 V C 2.443 178.568 176.094 0.051 0.000 1.051 243 V CA 1.425 63.753 62.300 0.047 0.000 1.018 243 V CB -0.357 31.489 31.823 0.038 0.000 0.641 243 V HN 0.095 nan 8.190 nan 0.000 0.445 244 K N 0.355 120.782 120.400 0.045 0.000 2.127 244 K HA -0.165 4.123 4.320 -0.054 0.000 0.208 244 K C 2.319 178.948 176.600 0.049 0.000 1.047 244 K CA 1.873 58.187 56.287 0.045 0.000 0.927 244 K CB -0.693 31.828 32.500 0.036 0.000 0.716 244 K HN 0.510 nan 8.250 nan 0.000 0.450 245 S N 1.301 117.031 115.700 0.049 0.000 2.453 245 S HA 0.009 4.447 4.470 -0.054 0.000 0.231 245 S C 1.917 176.555 174.600 0.064 0.000 1.005 245 S CA 0.504 58.735 58.200 0.052 0.000 0.949 245 S CB -0.081 63.146 63.200 0.046 0.000 0.774 245 S HN 0.218 nan 8.310 nan 0.000 0.510 246 L N 2.025 123.292 121.223 0.073 0.000 2.362 246 L HA -0.078 4.229 4.340 -0.054 0.000 0.219 246 L C 2.579 179.505 176.870 0.093 0.000 1.134 246 L CA 1.001 55.896 54.840 0.092 0.000 0.807 246 L CB -0.728 41.396 42.059 0.108 0.000 0.927 246 L HN 0.420 nan 8.230 nan 0.000 0.447 247 S N -0.548 115.201 115.700 0.082 0.000 2.399 247 S HA -0.169 4.269 4.470 -0.054 0.000 0.231 247 S C 2.121 176.770 174.600 0.082 0.000 1.022 247 S CA 0.483 58.732 58.200 0.082 0.000 0.983 247 S CB -0.251 62.989 63.200 0.067 0.000 0.803 247 S HN 0.342 nan 8.310 nan 0.000 0.480 248 R N 1.057 121.610 120.500 0.089 0.000 2.081 248 R HA 0.051 4.358 4.340 -0.054 0.000 0.235 248 R C 2.416 178.835 176.300 0.197 0.000 1.131 248 R CA 1.305 57.481 56.100 0.128 0.000 0.960 248 R CB -1.511 28.866 30.300 0.129 0.000 0.856 248 R HN 0.472 nan 8.270 nan 0.000 0.436 249 V N 1.635 121.627 119.914 0.130 0.000 2.343 249 V HA -0.256 3.832 4.120 -0.054 0.000 0.247 249 V C 2.507 178.646 176.094 0.075 0.000 1.051 249 V CA 1.765 64.120 62.300 0.091 0.000 1.036 249 V CB -0.459 31.377 31.823 0.022 0.000 0.654 249 V HN 0.265 nan 8.190 nan 0.000 0.451 250 M N -0.781 118.867 119.600 0.081 0.000 2.108 250 M HA -0.163 4.284 4.480 -0.054 0.000 0.261 250 M C 2.211 178.589 176.300 0.130 0.000 1.066 250 M CA 1.751 57.108 55.300 0.095 0.000 1.107 250 M CB -0.557 32.127 32.600 0.141 0.000 1.356 250 M HN 0.236 nan 8.290 nan 0.000 0.406 251 I N -0.190 120.433 120.570 0.089 0.000 2.208 251 I HA -0.297 3.841 4.170 -0.054 0.000 0.245 251 I C 2.410 178.506 176.117 -0.035 0.000 1.097 251 I CA 1.806 63.120 61.300 0.023 0.000 1.363 251 I CB -1.764 36.171 38.000 -0.109 0.000 1.051 251 I HN 0.377 nan 8.210 nan 0.000 0.413 252 H N 0.034 119.106 119.070 0.003 0.000 2.524 252 H HA 0.040 4.564 4.556 -0.055 0.000 0.282 252 H C 2.369 177.626 175.328 -0.118 0.000 1.016 252 H CA 0.765 56.788 56.048 -0.042 0.000 1.270 252 H CB 0.232 29.964 29.762 -0.050 0.000 1.394 252 H HN 0.142 nan 8.280 nan 0.000 0.568 253 V N 0.383 120.225 119.914 -0.119 0.000 2.594 253 V HA -0.207 3.880 4.120 -0.054 0.000 0.253 253 V C 1.230 176.982 176.094 -0.569 0.000 1.069 253 V CA 1.481 63.533 62.300 -0.414 0.000 1.082 253 V CB -0.522 30.905 31.823 -0.660 0.000 0.680 253 V HN 0.226 nan 8.190 nan 0.000 0.469 254 F N -0.689 119.212 119.950 -0.082 0.000 2.661 254 F HA 0.172 4.665 4.527 -0.057 0.000 0.306 254 F C 2.163 177.898 175.800 -0.108 0.000 1.094 254 F CA 0.475 58.400 58.000 -0.125 0.000 1.254 254 F CB -0.200 38.704 39.000 -0.159 0.000 1.040 254 F HN 0.122 nan 8.300 nan 0.000 0.562 255 S N -0.316 115.407 115.700 0.038 0.000 2.515 255 S HA -0.156 4.281 4.470 -0.054 0.000 0.231 255 S C 1.598 176.203 174.600 0.008 0.000 0.987 255 S CA 1.170 59.375 58.200 0.007 0.000 0.936 255 S CB -0.462 62.738 63.200 0.001 0.000 0.766 255 S HN 0.470 nan 8.310 nan 0.000 0.528 256 D N 0.342 120.743 120.400 0.001 0.000 2.355 256 D HA 0.176 4.783 4.640 -0.054 0.000 0.218 256 D C 1.541 177.834 176.300 -0.011 0.000 1.004 256 D CA 0.884 54.879 54.000 -0.009 0.000 0.880 256 D CB -0.628 40.157 40.800 -0.024 0.000 0.911 256 D HN 0.632 nan 8.370 nan 0.000 0.528 257 G N -0.478 108.317 108.800 -0.008 0.000 2.232 257 G HA2 -0.241 3.687 3.960 -0.054 0.000 0.226 257 G HA3 -0.241 3.687 3.960 -0.054 0.000 0.226 257 G C 0.151 175.025 174.900 -0.043 0.000 0.996 257 G CA 0.082 45.170 45.100 -0.021 0.000 0.626 257 G HN 0.360 nan 8.290 nan 0.000 0.509 258 V N 2.178 122.067 119.914 -0.041 0.000 2.530 258 V HA 0.601 4.688 4.120 -0.054 0.000 0.282 258 V C 0.506 176.528 176.094 -0.120 0.000 1.048 258 V CA 0.702 62.953 62.300 -0.082 0.000 0.997 258 V CB 1.433 33.214 31.823 -0.069 0.000 0.987 258 V HN 0.349 nan 8.190 nan 0.000 0.477 259 T N 5.298 119.631 114.554 -0.369 0.000 2.848 259 T HA 0.657 4.974 4.350 -0.054 0.000 0.285 259 T C -0.601 173.527 174.700 -0.954 0.000 0.995 259 T CA -0.785 60.861 62.100 -0.758 0.000 0.970 259 T CB 1.527 69.504 68.868 -1.485 0.000 0.976 259 T HN 0.933 nan 8.240 nan 0.000 0.441 260 N N -0.098 118.141 118.700 -0.768 0.000 2.825 260 N HA 0.312 5.020 4.740 -0.054 0.000 0.253 260 N C -0.281 174.988 175.510 -0.403 0.000 1.426 260 N CA -1.243 51.468 53.050 -0.566 0.000 0.851 260 N CB 0.365 38.743 38.487 -0.181 0.000 1.470 260 N HN 0.599 nan 8.380 nan 0.000 0.517 261 W N -0.387 120.796 121.300 -0.195 0.000 2.402 261 W HA 0.162 4.793 4.660 -0.049 0.000 0.286 261 W C 2.163 178.811 176.519 0.216 0.000 1.221 261 W CA 0.753 58.082 57.345 -0.027 0.000 1.257 261 W CB -0.102 29.108 29.460 -0.416 0.000 1.120 261 W HN 0.828 nan 8.180 nan 0.000 0.551 262 G N 0.729 109.742 108.800 0.356 0.000 2.446 262 G HA2 -0.259 3.669 3.960 -0.054 0.000 0.217 262 G HA3 -0.259 3.669 3.960 -0.054 0.000 0.217 262 G C 1.515 176.569 174.900 0.258 0.000 1.168 262 G CA 0.894 46.227 45.100 0.390 0.000 0.771 262 G HN 0.184 nan 8.290 nan 0.000 0.551 263 R N -0.193 120.385 120.500 0.130 0.000 2.081 263 R HA 0.065 4.373 4.340 -0.054 0.000 0.235 263 R C 2.615 179.012 176.300 0.162 0.000 1.131 263 R CA 1.040 57.163 56.100 0.037 0.000 0.960 263 R CB -0.388 29.841 30.300 -0.117 0.000 0.856 263 R HN 0.387 nan 8.270 nan 0.000 0.436 264 I N 0.205 120.942 120.570 0.279 0.000 2.179 264 I HA -0.260 3.878 4.170 -0.054 0.000 0.242 264 I C 2.247 178.590 176.117 0.376 0.000 1.088 264 I CA 1.172 62.685 61.300 0.355 0.000 1.357 264 I CB -0.233 37.973 38.000 0.343 0.000 1.051 264 I HN -0.025 nan 8.210 nan 0.000 0.409 265 V N 0.397 120.585 119.914 0.457 0.000 2.407 265 V HA -0.266 3.821 4.120 -0.054 0.000 0.248 265 V C 2.482 178.754 176.094 0.296 0.000 1.055 265 V CA 2.352 64.883 62.300 0.387 0.000 1.049 265 V CB -0.868 31.175 31.823 0.366 0.000 0.662 265 V HN 0.471 nan 8.190 nan 0.000 0.455 266 T N 0.501 115.214 114.554 0.265 0.000 2.746 266 T HA -0.179 4.139 4.350 -0.054 0.000 0.267 266 T C 1.886 176.725 174.700 0.233 0.000 1.039 266 T CA 1.812 64.060 62.100 0.246 0.000 1.142 266 T CB -0.315 68.637 68.868 0.141 0.000 0.866 266 T HN 0.317 nan 8.240 nan 0.000 0.444 267 L N 1.054 122.386 121.223 0.182 0.000 2.046 267 L HA 0.070 4.378 4.340 -0.054 0.000 0.208 267 L C 2.108 179.115 176.870 0.229 0.000 1.077 267 L CA 1.541 56.485 54.840 0.172 0.000 0.747 267 L CB -0.655 41.511 42.059 0.179 0.000 0.896 267 L HN 0.268 nan 8.230 nan 0.000 0.432 268 I N -1.067 119.656 120.570 0.254 0.000 2.286 268 I HA -0.267 3.870 4.170 -0.054 0.000 0.248 268 I C 2.324 178.633 176.117 0.321 0.000 1.115 268 I CA 1.279 62.739 61.300 0.267 0.000 1.392 268 I CB -0.394 37.758 38.000 0.254 0.000 1.065 268 I HN 0.215 nan 8.210 nan 0.000 0.418 269 S N 0.566 116.479 115.700 0.356 0.000 2.383 269 S HA -0.167 4.270 4.470 -0.054 0.000 0.227 269 S C 1.854 176.682 174.600 0.380 0.000 1.026 269 S CA 1.190 59.662 58.200 0.453 0.000 0.981 269 S CB -0.391 63.109 63.200 0.499 0.000 0.818 269 S HN 0.400 nan 8.310 nan 0.000 0.472 270 F N 2.640 122.573 119.950 -0.028 0.000 2.234 270 F HA 0.064 4.559 4.527 -0.054 0.000 0.299 270 F C 2.207 177.961 175.800 -0.078 0.000 1.087 270 F CA 0.922 58.653 58.000 -0.448 0.000 1.340 270 F CB -0.944 37.622 39.000 -0.725 0.000 1.031 270 F HN 0.205 nan 8.300 nan 0.000 0.500 271 G N -0.133 108.674 108.800 0.012 0.000 2.440 271 G HA2 -0.254 3.673 3.960 -0.054 0.000 0.218 271 G HA3 -0.254 3.673 3.960 -0.054 0.000 0.218 271 G C 1.870 176.747 174.900 -0.037 0.000 1.154 271 G CA 0.849 45.934 45.100 -0.025 0.000 0.767 271 G HN 0.569 nan 8.290 nan 0.000 0.552 272 A N 0.243 123.098 122.820 0.059 0.000 1.902 272 A HA 0.053 4.341 4.320 -0.054 0.000 0.217 272 A C 2.183 179.763 177.584 -0.007 0.000 1.181 272 A CA 1.550 53.583 52.037 -0.007 0.000 0.623 272 A CB -0.561 18.431 19.000 -0.014 0.000 0.818 272 A HN 0.373 nan 8.150 nan 0.000 0.443 273 F N 0.561 120.445 119.950 -0.110 0.000 2.134 273 F HA -0.167 4.326 4.527 -0.057 0.000 0.299 273 F C 2.288 177.960 175.800 -0.213 0.000 1.097 273 F CA 1.995 59.927 58.000 -0.113 0.000 1.264 273 F CB -0.144 38.813 39.000 -0.072 0.000 1.001 273 F HN 0.041 nan 8.300 nan 0.000 0.479 274 V N 0.209 119.984 119.914 -0.233 0.000 2.358 274 V HA -0.293 3.794 4.120 -0.054 0.000 0.246 274 V C 2.684 178.716 176.094 -0.104 0.000 1.047 274 V CA 1.620 63.786 62.300 -0.224 0.000 1.035 274 V CB -1.521 30.111 31.823 -0.318 0.000 0.658 274 V HN 0.461 nan 8.190 nan 0.000 0.452 275 A N -0.022 122.731 122.820 -0.112 0.000 1.883 275 A HA -0.291 3.997 4.320 -0.054 0.000 0.217 275 A C 2.282 179.797 177.584 -0.116 0.000 1.186 275 A CA 2.243 54.224 52.037 -0.095 0.000 0.624 275 A CB -0.508 18.436 19.000 -0.094 0.000 0.822 275 A HN 0.550 nan 8.150 nan 0.000 0.444 276 K N -1.470 118.839 120.400 -0.151 0.000 2.044 276 K HA -0.258 4.030 4.320 -0.054 0.000 0.210 276 K C 2.097 178.605 176.600 -0.153 0.000 1.049 276 K CA 1.934 58.118 56.287 -0.172 0.000 0.927 276 K CB -0.406 31.949 32.500 -0.242 0.000 0.713 276 K HN 0.795 nan 8.250 nan 0.000 0.443 277 H N 0.872 119.793 119.070 -0.249 0.000 2.353 277 H HA -0.044 4.479 4.556 -0.055 0.000 0.300 277 H C 1.820 177.075 175.328 -0.122 0.000 1.090 277 H CA 1.525 57.460 56.048 -0.189 0.000 1.327 277 H CB -0.180 29.470 29.762 -0.186 0.000 1.383 277 H HN 0.056 nan 8.280 nan 0.000 0.508 278 L N -0.022 121.071 121.223 -0.217 0.000 2.083 278 L HA -0.169 4.138 4.340 -0.054 0.000 0.209 278 L C 2.590 179.332 176.870 -0.212 0.000 1.083 278 L CA 1.698 56.399 54.840 -0.232 0.000 0.752 278 L CB -0.414 41.588 42.059 -0.095 0.000 0.899 278 L HN 0.260 nan 8.230 nan 0.000 0.433 279 K N 0.479 120.779 120.400 -0.166 0.000 2.026 279 K HA -0.187 4.100 4.320 -0.054 0.000 0.208 279 K C 2.080 178.592 176.600 -0.146 0.000 1.048 279 K CA 2.206 58.413 56.287 -0.133 0.000 0.929 279 K CB -0.599 31.834 32.500 -0.112 0.000 0.713 279 K HN 0.406 nan 8.250 nan 0.000 0.439 280 T N -0.822 113.623 114.554 -0.180 0.000 2.915 280 T HA -0.133 4.184 4.350 -0.054 0.000 0.269 280 T C 1.645 176.243 174.700 -0.169 0.000 1.071 280 T CA 1.211 63.217 62.100 -0.157 0.000 1.132 280 T CB -0.693 68.091 68.868 -0.139 0.000 0.878 280 T HN 0.452 nan 8.240 nan 0.000 0.479 281 I N -1.479 118.941 120.570 -0.251 0.000 3.858 281 I HA 0.458 4.595 4.170 -0.054 0.000 0.325 281 I C 0.451 176.486 176.117 -0.135 0.000 1.403 281 I CA -0.422 60.758 61.300 -0.201 0.000 1.169 281 I CB -0.737 37.097 38.000 -0.278 0.000 1.077 281 I HN 0.076 nan 8.210 nan 0.000 0.403 282 N N 2.150 120.780 118.700 -0.117 0.000 2.747 282 N HA -0.204 4.504 4.740 -0.054 0.000 0.249 282 N C 0.028 175.493 175.510 -0.076 0.000 1.107 282 N CA 0.862 53.863 53.050 -0.082 0.000 0.707 282 N CB -0.710 37.741 38.487 -0.060 0.000 1.054 282 N HN 0.616 nan 8.380 nan 0.000 0.555 283 Q N -0.269 119.474 119.800 -0.096 0.000 2.263 283 Q HA 0.196 4.503 4.340 -0.054 0.000 0.337 283 Q C 0.535 176.495 176.000 -0.066 0.000 0.906 283 Q CA -0.147 55.612 55.803 -0.074 0.000 1.124 283 Q CB 0.431 29.122 28.738 -0.080 0.000 1.255 283 Q HN 0.485 nan 8.270 nan 0.000 0.435 284 E N 0.123 120.285 120.200 -0.063 0.000 2.209 284 E HA -0.158 4.160 4.350 -0.054 0.000 0.196 284 E C 1.730 178.308 176.600 -0.038 0.000 0.993 284 E CA 1.442 57.810 56.400 -0.054 0.000 0.819 284 E CB 0.107 29.777 29.700 -0.051 0.000 0.745 284 E HN 0.350 nan 8.360 nan 0.000 0.477 285 S N -0.745 114.937 115.700 -0.031 0.000 2.507 285 S HA -0.117 4.320 4.470 -0.054 0.000 0.235 285 S C 1.770 176.362 174.600 -0.013 0.000 0.988 285 S CA 0.662 58.850 58.200 -0.019 0.000 0.944 285 S CB -0.329 62.862 63.200 -0.015 0.000 0.762 285 S HN 0.322 nan 8.310 nan 0.000 0.526 286 C N 0.694 119.983 119.300 -0.018 0.000 2.673 286 C HA 0.439 4.866 4.460 -0.054 0.000 0.264 286 C C 2.312 177.298 174.990 -0.007 0.000 1.304 286 C CA -0.514 58.499 59.018 -0.008 0.000 1.727 286 C CB -1.320 26.416 27.740 -0.008 0.000 1.932 286 C HN 0.629 nan 8.230 nan 0.000 0.563 287 I N 1.321 121.880 120.570 -0.018 0.000 2.226 287 I HA -0.177 3.960 4.170 -0.054 0.000 0.245 287 I C 2.664 178.778 176.117 -0.006 0.000 1.100 287 I CA 1.570 62.858 61.300 -0.020 0.000 1.374 287 I CB -0.344 37.635 38.000 -0.036 0.000 1.057 287 I HN 0.268 nan 8.210 nan 0.000 0.413 288 E N 1.281 121.480 120.200 -0.002 0.000 2.072 288 E HA -0.143 4.175 4.350 -0.054 0.000 0.191 288 E C -0.616 175.999 176.600 0.025 0.000 0.985 288 E CA 1.420 57.825 56.400 0.009 0.000 0.801 288 E CB -1.034 28.672 29.700 0.009 0.000 0.750 288 E HN 0.250 nan 8.360 nan 0.000 0.452 289 P HA -0.122 nan 4.420 nan 0.000 0.218 289 P C 1.395 178.722 177.300 0.045 0.000 1.149 289 P CA 0.849 63.972 63.100 0.038 0.000 0.817 289 P CB -0.040 31.678 31.700 0.030 0.000 0.785 290 L N -0.111 121.132 121.223 0.034 0.000 2.027 290 L HA -0.076 4.231 4.340 -0.054 0.000 0.206 290 L C 2.244 179.144 176.870 0.050 0.000 1.074 290 L CA 2.119 56.982 54.840 0.039 0.000 0.745 290 L CB -1.563 40.508 42.059 0.020 0.000 0.898 290 L HN -0.116 nan 8.230 nan 0.000 0.433 291 A N -0.729 122.114 122.820 0.039 0.000 1.908 291 A HA -0.245 4.043 4.320 -0.054 0.000 0.218 291 A C 2.158 179.770 177.584 0.046 0.000 1.181 291 A CA 1.937 53.998 52.037 0.039 0.000 0.627 291 A CB -0.692 18.317 19.000 0.016 0.000 0.818 291 A HN 0.639 nan 8.150 nan 0.000 0.445 292 E N -0.694 119.544 120.200 0.063 0.000 2.077 292 E HA -0.140 4.177 4.350 -0.054 0.000 0.193 292 E C 2.284 178.971 176.600 0.145 0.000 0.989 292 E CA 1.166 57.637 56.400 0.118 0.000 0.800 292 E CB -0.187 29.598 29.700 0.140 0.000 0.746 292 E HN 0.594 nan 8.360 nan 0.000 0.452 293 S N 0.560 116.325 115.700 0.108 0.000 2.368 293 S HA -0.130 4.307 4.470 -0.054 0.000 0.225 293 S C 1.998 176.667 174.600 0.115 0.000 1.030 293 S CA 0.825 59.089 58.200 0.106 0.000 0.999 293 S CB -0.166 63.085 63.200 0.085 0.000 0.844 293 S HN 0.169 nan 8.310 nan 0.000 0.459 294 I N 0.981 121.616 120.570 0.110 0.000 2.179 294 I HA -0.158 3.979 4.170 -0.054 0.000 0.242 294 I C 2.549 178.739 176.117 0.122 0.000 1.088 294 I CA 1.518 62.892 61.300 0.123 0.000 1.357 294 I CB -0.794 37.282 38.000 0.128 0.000 1.051 294 I HN 0.324 nan 8.210 nan 0.000 0.409 295 T N -0.367 114.248 114.554 0.100 0.000 2.777 295 T HA -0.197 4.121 4.350 -0.054 0.000 0.266 295 T C 1.568 176.378 174.700 0.184 0.000 1.040 295 T CA 1.552 63.694 62.100 0.071 0.000 1.141 295 T CB -0.316 68.465 68.868 -0.146 0.000 0.868 295 T HN 0.308 nan 8.240 nan 0.000 0.444 296 D N 0.977 121.538 120.400 0.268 0.000 2.103 296 D HA -0.103 4.505 4.640 -0.054 0.000 0.190 296 D C 2.176 178.559 176.300 0.138 0.000 0.997 296 D CA 0.898 55.059 54.000 0.268 0.000 0.833 296 D CB -0.505 40.407 40.800 0.186 0.000 0.961 296 D HN 0.148 nan 8.370 nan 0.000 0.447 297 V N 0.665 120.638 119.914 0.098 0.000 2.287 297 V HA -0.252 3.835 4.120 -0.054 0.000 0.248 297 V C 2.744 178.824 176.094 -0.023 0.000 1.053 297 V CA 1.409 63.736 62.300 0.044 0.000 1.027 297 V CB -0.526 31.344 31.823 0.078 0.000 0.646 297 V HN 0.274 nan 8.190 nan 0.000 0.447 298 L N -0.694 120.525 121.223 -0.006 0.000 2.005 298 L HA -0.128 4.179 4.340 -0.054 0.000 0.207 298 L C 2.460 179.295 176.870 -0.059 0.000 1.072 298 L CA 1.280 56.063 54.840 -0.095 0.000 0.744 298 L CB -0.630 41.420 42.059 -0.015 0.000 0.895 298 L HN 0.188 nan 8.230 nan 0.000 0.433 299 V N -0.388 119.559 119.914 0.055 0.000 2.323 299 V HA -0.220 3.868 4.120 -0.054 0.000 0.244 299 V C 2.605 178.737 176.094 0.064 0.000 1.041 299 V CA 1.613 63.970 62.300 0.094 0.000 1.025 299 V CB -0.549 31.410 31.823 0.227 0.000 0.656 299 V HN 0.388 nan 8.190 nan 0.000 0.451 300 R N 0.298 120.840 120.500 0.070 0.000 2.092 300 R HA -0.137 4.170 4.340 -0.054 0.000 0.231 300 R C 2.284 178.573 176.300 -0.017 0.000 1.119 300 R CA 1.948 58.063 56.100 0.026 0.000 0.970 300 R CB -0.195 30.117 30.300 0.020 0.000 0.864 300 R HN 0.679 nan 8.270 nan 0.000 0.440 301 T N -2.759 111.766 114.554 -0.049 0.000 3.022 301 T HA 0.195 4.513 4.350 -0.054 0.000 0.250 301 T C 0.999 175.618 174.700 -0.135 0.000 1.060 301 T CA -0.117 61.932 62.100 -0.085 0.000 1.013 301 T CB 0.458 69.271 68.868 -0.092 0.000 0.982 301 T HN -0.053 nan 8.240 nan 0.000 0.508 302 K N 0.876 121.181 120.400 -0.158 0.000 2.506 302 K HA 0.361 4.649 4.320 -0.054 0.000 0.204 302 K C 1.645 178.207 176.600 -0.063 0.000 1.045 302 K CA -0.257 55.920 56.287 -0.183 0.000 1.074 302 K CB 0.373 32.643 32.500 -0.383 0.000 0.842 302 K HN 0.312 nan 8.250 nan 0.000 0.514 303 R N 2.088 122.565 120.500 -0.038 0.000 2.091 303 R HA -0.171 4.137 4.340 -0.054 0.000 0.238 303 R C 1.240 177.535 176.300 -0.008 0.000 1.136 303 R CA 2.409 58.504 56.100 -0.010 0.000 0.959 303 R CB 0.105 30.407 30.300 0.003 0.000 0.856 303 R HN 0.213 nan 8.270 nan 0.000 0.437 304 D N -0.853 119.545 120.400 -0.003 0.000 2.117 304 D HA -0.229 4.379 4.640 -0.054 0.000 0.198 304 D C 1.804 178.100 176.300 -0.006 0.000 0.982 304 D CA 0.947 54.943 54.000 -0.007 0.000 0.828 304 D CB -1.053 39.745 40.800 -0.002 0.000 0.967 304 D HN 0.420 nan 8.370 nan 0.000 0.464 305 W N 1.448 122.646 121.300 -0.171 0.000 2.379 305 W HA 0.012 4.636 4.660 -0.060 0.000 0.307 305 W C 2.232 178.601 176.519 -0.250 0.000 1.200 305 W CA 1.157 58.370 57.345 -0.220 0.000 1.297 305 W CB -0.291 28.994 29.460 -0.291 0.000 1.140 305 W HN -0.114 nan 8.180 nan 0.000 0.507 306 L N -0.302 120.912 121.223 -0.015 0.000 2.012 306 L HA -0.286 4.022 4.340 -0.054 0.000 0.210 306 L C 2.261 179.006 176.870 -0.209 0.000 1.073 306 L CA 1.440 56.182 54.840 -0.163 0.000 0.748 306 L CB -1.367 40.647 42.059 -0.075 0.000 0.891 306 L HN -0.140 nan 8.230 nan 0.000 0.431 307 V N -0.217 119.616 119.914 -0.135 0.000 2.407 307 V HA -0.270 3.818 4.120 -0.054 0.000 0.248 307 V C 2.309 178.310 176.094 -0.155 0.000 1.055 307 V CA 1.659 63.897 62.300 -0.102 0.000 1.049 307 V CB -0.553 31.236 31.823 -0.058 0.000 0.662 307 V HN 0.425 nan 8.190 nan 0.000 0.455 308 K N -0.064 120.188 120.400 -0.246 0.000 2.362 308 K HA -0.109 4.178 4.320 -0.054 0.000 0.200 308 K C 1.706 178.103 176.600 -0.338 0.000 1.046 308 K CA 0.712 56.831 56.287 -0.280 0.000 0.952 308 K CB -0.027 32.279 32.500 -0.322 0.000 0.753 308 K HN 0.445 nan 8.250 nan 0.000 0.466 309 Q N 0.085 119.636 119.800 -0.414 0.000 2.282 309 Q HA 0.138 4.446 4.340 -0.054 0.000 0.206 309 Q C -0.336 175.626 176.000 -0.063 0.000 0.878 309 Q CA 0.039 55.676 55.803 -0.277 0.000 0.944 309 Q CB 0.640 29.161 28.738 -0.361 0.000 1.100 309 Q HN 0.176 nan 8.270 nan 0.000 0.509 310 R N 0.264 120.723 120.500 -0.068 0.000 3.532 310 R HA -0.201 4.106 4.340 -0.054 0.000 0.284 310 R C 0.869 177.200 176.300 0.051 0.000 1.140 310 R CA 0.130 56.229 56.100 -0.001 0.000 0.768 310 R CB -2.266 28.042 30.300 0.013 0.000 1.252 310 R HN 0.543 nan 8.270 nan 0.000 0.454 311 G N -0.139 108.679 108.800 0.029 0.000 2.611 311 G HA2 -0.393 3.534 3.960 -0.054 0.000 0.301 311 G HA3 -0.393 3.534 3.960 -0.054 0.000 0.301 311 G C 0.518 175.469 174.900 0.084 0.000 1.233 311 G CA 0.618 45.738 45.100 0.033 0.000 0.993 311 G HN 0.398 nan 8.290 nan 0.000 0.553 312 W N 1.053 122.453 121.300 0.167 0.000 2.595 312 W HA 0.171 4.854 4.660 0.038 0.000 0.257 312 W C 2.414 178.996 176.519 0.104 0.000 1.267 312 W CA 0.735 58.147 57.345 0.112 0.000 1.300 312 W CB 0.027 29.512 29.460 0.042 0.000 1.120 312 W HN 0.437 nan 8.180 nan 0.000 0.618 313 D N -0.418 120.133 120.400 0.251 0.000 2.117 313 D HA -0.133 4.475 4.640 -0.054 0.000 0.197 313 D C 2.395 178.751 176.300 0.093 0.000 0.987 313 D CA 1.800 55.889 54.000 0.149 0.000 0.829 313 D CB -0.930 39.930 40.800 0.100 0.000 0.961 313 D HN 0.264 nan 8.370 nan 0.000 0.460 314 G N 0.229 109.090 108.800 0.102 0.000 2.422 314 G HA2 -0.272 3.656 3.960 -0.054 0.000 0.218 314 G HA3 -0.272 3.656 3.960 -0.054 0.000 0.218 314 G C 1.483 176.304 174.900 -0.132 0.000 1.146 314 G CA 0.293 45.453 45.100 0.100 0.000 0.769 314 G HN 0.239 nan 8.290 nan 0.000 0.547 315 F N 1.411 120.978 119.950 -0.638 0.000 2.102 315 F HA -0.099 4.394 4.527 -0.057 0.000 0.298 315 F C 2.659 178.284 175.800 -0.292 0.000 1.105 315 F CA 1.542 58.838 58.000 -1.173 0.000 1.239 315 F CB -0.367 38.025 39.000 -1.013 0.000 0.991 315 F HN 0.003 nan 8.300 nan 0.000 0.474 316 V N 0.724 120.610 119.914 -0.046 0.000 2.343 316 V HA -0.301 3.787 4.120 -0.054 0.000 0.247 316 V C 2.258 178.328 176.094 -0.040 0.000 1.051 316 V CA 2.385 64.670 62.300 -0.025 0.000 1.036 316 V CB -0.785 31.096 31.823 0.096 0.000 0.654 316 V HN 0.380 nan 8.190 nan 0.000 0.451 317 E N -0.668 119.507 120.200 -0.042 0.000 2.106 317 E HA -0.214 4.104 4.350 -0.054 0.000 0.192 317 E C 2.045 178.626 176.600 -0.031 0.000 0.984 317 E CA 1.359 57.744 56.400 -0.025 0.000 0.806 317 E CB -0.241 29.449 29.700 -0.018 0.000 0.750 317 E HN 0.614 nan 8.360 nan 0.000 0.458 318 F N 0.379 120.157 119.950 -0.286 0.000 2.126 318 F HA -0.185 4.307 4.527 -0.058 0.000 0.299 318 F C 1.393 176.907 175.800 -0.477 0.000 1.096 318 F CA 1.330 59.085 58.000 -0.408 0.000 1.255 318 F CB 0.041 38.660 39.000 -0.635 0.000 0.997 318 F HN -0.088 nan 8.300 nan 0.000 0.479 319 F N -1.241 118.616 119.950 -0.155 0.000 2.693 319 F HA 0.149 4.644 4.527 -0.053 0.000 0.303 319 F C 0.541 176.253 175.800 -0.147 0.000 1.097 319 F CA -0.181 57.699 58.000 -0.200 0.000 1.330 319 F CB -1.261 37.585 39.000 -0.256 0.000 1.067 319 F HN -0.122 nan 8.300 nan 0.000 0.565 320 H N 0.495 119.526 119.070 -0.065 0.000 2.848 320 H HA 0.372 4.894 4.556 -0.057 0.000 0.317 320 H C -0.704 174.589 175.328 -0.058 0.000 1.046 320 H CA -0.052 55.967 56.048 -0.049 0.000 1.470 320 H CB 0.695 30.426 29.762 -0.052 0.000 1.483 320 H HN -0.161 nan 8.280 nan 0.000 0.548 321 V N 7.444 127.027 119.914 -0.552 0.000 2.313 321 V HA 0.138 4.225 4.120 -0.054 0.000 0.278 321 V C 0.080 175.880 176.094 -0.490 0.000 1.017 321 V CA -0.851 61.224 62.300 -0.374 0.000 0.823 321 V CB 0.840 32.538 31.823 -0.208 0.000 1.010 321 V HN 0.884 nan 8.190 nan 0.000 0.443 322 E N 3.242 123.282 120.200 -0.266 0.000 2.374 322 E HA 0.164 4.482 4.350 -0.054 0.000 0.260 322 E C -0.794 175.763 176.600 -0.072 0.000 1.101 322 E CA -0.451 55.888 56.400 -0.102 0.000 0.907 322 E CB 1.721 31.453 29.700 0.052 0.000 1.014 322 E HN 0.513 nan 8.360 nan 0.000 0.427 323 D N 2.178 122.562 120.400 -0.026 0.000 2.943 323 D HA 0.257 4.864 4.640 -0.054 0.000 0.347 323 D C -0.990 175.309 176.300 -0.002 0.000 1.305 323 D CA -0.373 53.614 54.000 -0.021 0.000 0.870 323 D CB -0.544 40.243 40.800 -0.021 0.000 1.081 323 D HN 0.334 nan 8.370 nan 0.000 0.492 324 L N 0.638 121.862 121.223 0.002 0.000 2.295 324 L HA 0.526 4.833 4.340 -0.054 0.000 0.285 324 L C 1.183 178.053 176.870 0.000 0.000 1.035 324 L CA -0.865 53.979 54.840 0.007 0.000 0.806 324 L CB 1.573 43.640 42.059 0.014 0.000 1.214 324 L HN 0.091 nan 8.230 nan 0.000 0.426 325 E N 3.240 123.440 120.200 0.001 0.000 2.676 325 E HA 0.333 4.650 4.350 -0.054 0.000 0.318 325 E C 0.800 177.400 176.600 -0.000 0.000 1.514 325 E CA 0.230 56.630 56.400 -0.001 0.000 1.667 325 E CB -0.612 29.088 29.700 -0.001 0.000 1.336 325 E HN 0.815 nan 8.360 nan 0.000 0.492 326 G N 0.000 108.800 108.800 -0.000 0.000 5.446 326 G HA2 0.000 3.928 3.960 -0.054 0.000 0.244 326 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 326 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925