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 3ehj_1_B DATA FIRST_RESID 156 DATA SEQUENCE ERERLEEKLE DANERIAELV KLEERQRXAR DLVDTLGQKL SLXGLKSDLA DATA SEQUENCE RKLIYKDPEQ AARELKSVQQ TARTSLNEVR KIVSSXKGIR LKDELINIKQ DATA SEQUENCE ILEAADIXFI YEEEKWPENI SLLNENILSX CLKEAVTNVV KHSQAKTCRV DATA SEQUENCE DIQQLWKEVV ITVSDDGTFK GEENSFXXXH GLLGXRERLE FANGSLHIDT DATA SEQUENCE ENGTKLTXAI PNNS 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 156 E HA 0.000 nan 4.350 nan 0.000 0.291 156 E C 0.000 176.600 176.600 0.000 0.000 1.382 156 E CA 0.000 56.400 56.400 0.000 0.000 0.976 156 E CB 0.000 29.700 29.700 0.000 0.000 0.812 157 R N 2.099 122.599 120.500 0.000 0.000 2.093 157 R HA 0.089 4.413 4.340 -0.027 0.000 0.224 157 R C 1.432 177.732 176.300 0.000 0.000 1.101 157 R CA 1.558 57.658 56.100 0.000 0.000 0.979 157 R CB -0.318 29.983 30.300 0.000 0.000 0.877 157 R HN 0.083 nan 8.270 nan 0.000 0.441 158 E N 1.563 121.763 120.200 0.000 0.000 2.110 158 E HA -0.300 4.033 4.350 -0.027 0.000 0.225 158 E C 2.093 178.693 176.600 -0.000 0.000 1.063 158 E CA 2.599 58.999 56.400 -0.000 0.000 0.906 158 E CB -0.395 29.305 29.700 -0.000 0.000 0.795 158 E HN 0.444 nan 8.360 nan 0.000 0.479 159 R N 0.694 121.194 120.500 0.000 0.000 2.235 159 R HA -0.103 4.221 4.340 -0.027 0.000 0.213 159 R C 1.880 178.180 176.300 0.000 0.000 1.059 159 R CA 0.926 57.026 56.100 0.000 0.000 0.997 159 R CB -0.110 30.190 30.300 0.000 0.000 0.884 159 R HN 0.152 nan 8.270 nan 0.000 0.462 160 L N 1.481 122.704 121.223 0.000 0.000 2.049 160 L HA -0.039 4.285 4.340 -0.027 0.000 0.203 160 L C 2.520 179.390 176.870 0.000 0.000 1.074 160 L CA 1.969 56.810 54.840 0.000 0.000 0.749 160 L CB -0.739 41.320 42.059 0.001 0.000 0.907 160 L HN 0.191 nan 8.230 nan 0.000 0.439 161 E N -0.324 119.877 120.200 0.000 0.000 2.208 161 E HA -0.287 4.047 4.350 -0.027 0.000 0.202 161 E C 2.086 178.686 176.600 -0.000 0.000 1.014 161 E CA 1.389 57.789 56.400 0.000 0.000 0.819 161 E CB -0.057 29.643 29.700 -0.000 0.000 0.735 161 E HN 0.316 nan 8.360 nan 0.000 0.469 162 E N 0.583 120.783 120.200 -0.000 0.000 2.038 162 E HA -0.211 4.123 4.350 -0.027 0.000 0.195 162 E C 1.855 178.456 176.600 -0.000 0.000 1.000 162 E CA 1.466 57.865 56.400 -0.000 0.000 0.803 162 E CB -0.042 29.657 29.700 -0.000 0.000 0.750 162 E HN 0.379 nan 8.360 nan 0.000 0.448 163 K N 0.333 120.733 120.400 0.000 0.000 2.148 163 K HA -0.145 4.159 4.320 -0.027 0.000 0.204 163 K C 2.244 178.844 176.600 0.001 0.000 1.050 163 K CA 0.548 56.836 56.287 0.000 0.000 0.942 163 K CB -0.232 32.268 32.500 0.001 0.000 0.724 163 K HN 0.051 nan 8.250 nan 0.000 0.446 164 L N 2.056 123.279 121.223 0.001 0.000 2.079 164 L HA -0.182 4.142 4.340 -0.027 0.000 0.210 164 L C 1.927 178.797 176.870 0.000 0.000 1.081 164 L CA 1.901 56.741 54.840 0.001 0.000 0.752 164 L CB -0.304 41.756 42.059 0.000 0.000 0.896 164 L HN 0.083 nan 8.230 nan 0.000 0.433 165 E N -0.445 119.755 120.200 0.000 0.000 2.076 165 E HA -0.131 4.203 4.350 -0.027 0.000 0.190 165 E C 1.910 178.510 176.600 -0.000 0.000 0.979 165 E CA 1.104 57.503 56.400 -0.000 0.000 0.807 165 E CB -0.530 29.170 29.700 -0.001 0.000 0.761 165 E HN 0.498 nan 8.360 nan 0.000 0.454 166 D N 1.372 121.772 120.400 0.000 0.000 2.123 166 D HA -0.146 4.478 4.640 -0.027 0.000 0.196 166 D C 1.822 178.122 176.300 0.001 0.000 0.992 166 D CA 1.770 55.770 54.000 0.000 0.000 0.833 166 D CB -0.370 40.430 40.800 0.000 0.000 0.954 166 D HN 0.202 nan 8.370 nan 0.000 0.455 167 A N 0.996 123.816 122.820 0.001 0.000 1.858 167 A HA -0.211 4.093 4.320 -0.027 0.000 0.216 167 A C 2.018 179.603 177.584 0.001 0.000 1.190 167 A CA 1.532 53.569 52.037 0.001 0.000 0.617 167 A CB -0.564 18.436 19.000 0.001 0.000 0.827 167 A HN 0.104 nan 8.150 nan 0.000 0.443 168 N N -0.143 118.557 118.700 0.001 0.000 2.166 168 N HA -0.142 4.581 4.740 -0.027 0.000 0.186 168 N C 1.645 177.155 175.510 0.000 0.000 1.019 168 N CA 1.538 54.589 53.050 0.001 0.000 0.856 168 N CB -0.404 38.083 38.487 0.000 0.000 0.993 168 N HN 0.682 nan 8.380 nan 0.000 0.426 169 E N 0.275 120.475 120.200 0.000 0.000 2.110 169 E HA -0.078 4.256 4.350 -0.027 0.000 0.193 169 E C 2.043 178.644 176.600 0.001 0.000 0.988 169 E CA 0.708 57.108 56.400 -0.000 0.000 0.804 169 E CB 0.101 29.800 29.700 -0.000 0.000 0.745 169 E HN 0.229 nan 8.360 nan 0.000 0.458 170 R N 0.226 120.727 120.500 0.001 0.000 2.093 170 R HA 0.006 4.330 4.340 -0.027 0.000 0.224 170 R C 2.277 178.579 176.300 0.003 0.000 1.101 170 R CA 0.535 56.636 56.100 0.002 0.000 0.979 170 R CB -0.023 30.278 30.300 0.002 0.000 0.877 170 R HN 0.155 nan 8.270 nan 0.000 0.441 171 I N 0.728 121.300 120.570 0.003 0.000 2.194 171 I HA -0.338 3.816 4.170 -0.027 0.000 0.246 171 I C 2.482 178.601 176.117 0.004 0.000 1.093 171 I CA 1.445 62.747 61.300 0.004 0.000 1.355 171 I CB -0.419 37.583 38.000 0.003 0.000 1.046 171 I HN 0.271 nan 8.210 nan 0.000 0.413 172 A N 0.589 123.410 122.820 0.002 0.000 1.865 172 A HA -0.260 4.044 4.320 -0.027 0.000 0.217 172 A C 2.199 179.785 177.584 0.003 0.000 1.191 172 A CA 1.984 54.022 52.037 0.002 0.000 0.623 172 A CB -0.725 18.275 19.000 0.000 0.000 0.826 172 A HN 0.431 nan 8.150 nan 0.000 0.444 173 E N -0.258 119.944 120.200 0.003 0.000 2.097 173 E HA -0.191 4.142 4.350 -0.027 0.000 0.196 173 E C 1.955 178.558 176.600 0.005 0.000 1.000 173 E CA 1.381 57.783 56.400 0.003 0.000 0.804 173 E CB -0.331 29.371 29.700 0.003 0.000 0.740 173 E HN 0.615 nan 8.360 nan 0.000 0.454 174 L N 0.219 121.446 121.223 0.005 0.000 2.083 174 L HA -0.185 4.138 4.340 -0.027 0.000 0.209 174 L C 2.407 179.282 176.870 0.008 0.000 1.083 174 L CA 0.600 55.444 54.840 0.006 0.000 0.752 174 L CB -0.311 41.752 42.059 0.006 0.000 0.899 174 L HN 0.069 nan 8.230 nan 0.000 0.433 175 V N -0.019 119.900 119.914 0.008 0.000 2.469 175 V HA -0.327 3.777 4.120 -0.027 0.000 0.251 175 V C 2.476 178.576 176.094 0.011 0.000 1.064 175 V CA 1.754 64.060 62.300 0.010 0.000 1.066 175 V CB -0.496 31.333 31.823 0.009 0.000 0.667 175 V HN 0.439 nan 8.190 nan 0.000 0.461 176 K N -0.517 119.888 120.400 0.009 0.000 2.063 176 K HA -0.216 4.088 4.320 -0.027 0.000 0.208 176 K C 2.069 178.676 176.600 0.012 0.000 1.048 176 K CA 1.596 57.889 56.287 0.011 0.000 0.928 176 K CB -0.389 32.116 32.500 0.008 0.000 0.713 176 K HN 0.315 nan 8.250 nan 0.000 0.442 177 L N 1.771 123.000 121.223 0.011 0.000 2.131 177 L HA -0.168 4.156 4.340 -0.027 0.000 0.210 177 L C 2.170 179.047 176.870 0.013 0.000 1.092 177 L CA 1.752 56.599 54.840 0.011 0.000 0.759 177 L CB -0.297 41.767 42.059 0.010 0.000 0.903 177 L HN 0.188 nan 8.230 nan 0.000 0.435 178 E N -0.572 119.637 120.200 0.014 0.000 2.072 178 E HA -0.240 4.094 4.350 -0.027 0.000 0.191 178 E C 1.966 178.577 176.600 0.019 0.000 0.985 178 E CA 1.308 57.717 56.400 0.015 0.000 0.801 178 E CB -0.029 29.680 29.700 0.015 0.000 0.750 178 E HN 0.656 nan 8.360 nan 0.000 0.452 179 E N 0.120 120.332 120.200 0.020 0.000 2.077 179 E HA -0.177 4.157 4.350 -0.027 0.000 0.193 179 E C 2.268 178.882 176.600 0.024 0.000 0.989 179 E CA 0.789 57.204 56.400 0.024 0.000 0.800 179 E CB -0.007 29.708 29.700 0.025 0.000 0.746 179 E HN 0.162 nan 8.360 nan 0.000 0.452 180 R N 0.449 120.961 120.500 0.021 0.000 2.096 180 R HA -0.188 4.135 4.340 -0.027 0.000 0.235 180 R C 2.417 178.729 176.300 0.020 0.000 1.127 180 R CA 1.430 57.542 56.100 0.020 0.000 0.968 180 R CB -0.156 30.154 30.300 0.017 0.000 0.861 180 R HN 0.078 nan 8.270 nan 0.000 0.440 181 Q N 1.090 120.901 119.800 0.019 0.000 2.079 181 Q HA -0.089 4.235 4.340 -0.027 0.000 0.200 181 Q C 0.894 176.906 176.000 0.020 0.000 0.974 181 Q CA 1.283 57.097 55.803 0.018 0.000 0.840 181 Q CB -0.012 28.736 28.738 0.016 0.000 0.898 181 Q HN 0.084 nan 8.270 nan 0.000 0.430 185 R N 1.749 122.263 120.500 0.023 0.000 2.091 185 R HA -0.120 4.204 4.340 -0.027 0.000 0.238 185 R C 1.163 177.476 176.300 0.022 0.000 1.136 185 R CA 2.472 58.584 56.100 0.020 0.000 0.959 185 R CB -0.756 29.555 30.300 0.018 0.000 0.856 185 R HN 0.555 nan 8.270 nan 0.000 0.437 186 D N 0.098 120.514 120.400 0.027 0.000 2.123 186 D HA -0.149 4.475 4.640 -0.027 0.000 0.196 186 D C 1.973 178.295 176.300 0.037 0.000 0.992 186 D CA 1.352 55.370 54.000 0.028 0.000 0.833 186 D CB -0.164 40.658 40.800 0.037 0.000 0.954 186 D HN 0.266 nan 8.370 nan 0.000 0.455 187 L N 0.382 121.633 121.223 0.048 0.000 2.046 187 L HA -0.152 4.172 4.340 -0.027 0.000 0.208 187 L C 2.582 179.481 176.870 0.048 0.000 1.077 187 L CA 0.675 55.552 54.840 0.062 0.000 0.747 187 L CB -0.495 41.598 42.059 0.058 0.000 0.896 187 L HN -0.044 nan 8.230 nan 0.000 0.432 188 V N -0.141 119.793 119.914 0.033 0.000 2.343 188 V HA -0.287 3.817 4.120 -0.027 0.000 0.247 188 V C 2.158 178.262 176.094 0.018 0.000 1.051 188 V CA 1.908 64.223 62.300 0.025 0.000 1.036 188 V CB -0.554 31.280 31.823 0.019 0.000 0.654 188 V HN 0.431 nan 8.190 nan 0.000 0.451 189 D N 0.024 120.432 120.400 0.012 0.000 2.104 189 D HA -0.139 4.484 4.640 -0.027 0.000 0.194 189 D C 2.292 178.585 176.300 -0.012 0.000 0.994 189 D CA 1.983 55.982 54.000 -0.002 0.000 0.830 189 D CB -0.480 40.314 40.800 -0.009 0.000 0.959 189 D HN 0.416 nan 8.370 nan 0.000 0.452 190 T N 1.221 115.771 114.554 -0.006 0.000 2.737 190 T HA -0.034 4.300 4.350 -0.027 0.000 0.265 190 T C 2.285 176.991 174.700 0.010 0.000 1.038 190 T CA 0.441 62.521 62.100 -0.033 0.000 1.144 190 T CB -0.310 68.547 68.868 -0.018 0.000 0.866 190 T HN 0.098 nan 8.240 nan 0.000 0.434 191 L N 0.864 122.119 121.223 0.053 0.000 2.042 191 L HA -0.079 4.245 4.340 -0.027 0.000 0.210 191 L C 3.019 179.907 176.870 0.030 0.000 1.076 191 L CA 1.462 56.338 54.840 0.059 0.000 0.749 191 L CB -1.134 40.959 42.059 0.056 0.000 0.893 191 L HN 0.372 nan 8.230 nan 0.000 0.432 192 G N -0.979 107.830 108.800 0.015 0.000 2.446 192 G HA2 -0.338 3.606 3.960 -0.027 0.000 0.217 192 G HA3 -0.338 3.606 3.960 -0.027 0.000 0.217 192 G C 1.509 176.407 174.900 -0.004 0.000 1.168 192 G CA 0.727 45.830 45.100 0.005 0.000 0.771 192 G HN 0.383 nan 8.290 nan 0.000 0.551 193 Q N 0.138 119.928 119.800 -0.017 0.000 2.119 193 Q HA -0.108 4.216 4.340 -0.027 0.000 0.201 193 Q C 2.315 178.301 176.000 -0.023 0.000 0.972 193 Q CA 1.113 56.897 55.803 -0.031 0.000 0.847 193 Q CB -0.105 28.597 28.738 -0.060 0.000 0.903 193 Q HN 0.287 nan 8.270 nan 0.000 0.433 194 K N 0.667 121.061 120.400 -0.009 0.000 2.103 194 K HA -0.063 4.241 4.320 -0.027 0.000 0.204 194 K C 2.223 178.833 176.600 0.017 0.000 1.052 194 K CA 0.375 56.670 56.287 0.013 0.000 0.945 194 K CB -0.438 32.099 32.500 0.061 0.000 0.722 194 K HN 0.267 nan 8.250 nan 0.000 0.443 195 L N 1.253 122.485 121.223 0.016 0.000 2.012 195 L HA -0.233 4.091 4.340 -0.027 0.000 0.210 195 L C 2.315 179.188 176.870 0.005 0.000 1.073 195 L CA 1.348 56.196 54.840 0.013 0.000 0.748 195 L CB -0.269 41.798 42.059 0.013 0.000 0.891 195 L HN 0.080 nan 8.230 nan 0.000 0.431 196 S N -0.390 115.309 115.700 -0.001 0.000 2.370 196 S HA -0.142 4.311 4.470 -0.027 0.000 0.226 196 S C 0.876 175.472 174.600 -0.006 0.000 1.033 196 S CA 0.707 58.904 58.200 -0.005 0.000 1.011 196 S CB -0.396 62.797 63.200 -0.011 0.000 0.852 196 S HN 0.241 nan 8.310 nan 0.000 0.457 200 L N 0.912 122.132 121.223 -0.005 0.000 2.017 200 L HA 0.007 4.331 4.340 -0.027 0.000 0.208 200 L C 2.832 179.698 176.870 -0.007 0.000 1.073 200 L CA 1.761 56.597 54.840 -0.006 0.000 0.745 200 L CB -0.558 41.495 42.059 -0.009 0.000 0.894 200 L HN 0.216 nan 8.230 nan 0.000 0.432 201 K N 0.043 120.439 120.400 -0.006 0.000 2.097 201 K HA -0.149 4.155 4.320 -0.027 0.000 0.206 201 K C 2.300 178.895 176.600 -0.008 0.000 1.049 201 K CA 1.699 57.982 56.287 -0.007 0.000 0.933 201 K CB -0.101 32.396 32.500 -0.005 0.000 0.717 201 K HN 0.350 nan 8.250 nan 0.000 0.442 202 S N 0.582 116.277 115.700 -0.007 0.000 2.423 202 S HA -0.164 4.290 4.470 -0.027 0.000 0.231 202 S C 1.645 176.238 174.600 -0.011 0.000 1.014 202 S CA 1.596 59.791 58.200 -0.010 0.000 0.965 202 S CB -0.121 63.075 63.200 -0.007 0.000 0.785 202 S HN 0.223 nan 8.310 nan 0.000 0.495 203 D N 0.810 121.205 120.400 -0.008 0.000 2.117 203 D HA -0.023 4.601 4.640 -0.027 0.000 0.198 203 D C 1.867 178.163 176.300 -0.007 0.000 0.982 203 D CA 0.884 54.881 54.000 -0.006 0.000 0.828 203 D CB -0.242 40.556 40.800 -0.003 0.000 0.967 203 D HN 0.314 nan 8.370 nan 0.000 0.464 204 L N 0.645 121.864 121.223 -0.008 0.000 2.017 204 L HA -0.029 4.295 4.340 -0.027 0.000 0.208 204 L C 2.095 178.956 176.870 -0.014 0.000 1.073 204 L CA 2.066 56.901 54.840 -0.008 0.000 0.745 204 L CB -1.157 40.897 42.059 -0.009 0.000 0.894 204 L HN 0.061 nan 8.230 nan 0.000 0.432 205 A N -0.282 122.527 122.820 -0.019 0.000 1.892 205 A HA -0.308 3.996 4.320 -0.027 0.000 0.218 205 A C 2.568 180.128 177.584 -0.041 0.000 1.188 205 A CA 2.150 54.169 52.037 -0.029 0.000 0.631 205 A CB -0.748 18.235 19.000 -0.029 0.000 0.822 205 A HN 0.530 nan 8.150 nan 0.000 0.447 206 R N -0.117 120.364 120.500 -0.032 0.000 2.083 206 R HA -0.160 4.164 4.340 -0.027 0.000 0.237 206 R C 2.007 178.293 176.300 -0.024 0.000 1.137 206 R CA 1.973 58.051 56.100 -0.036 0.000 0.951 206 R CB -0.275 30.016 30.300 -0.016 0.000 0.851 206 R HN 0.521 nan 8.270 nan 0.000 0.434 207 K N 0.033 120.431 120.400 -0.004 0.000 2.442 207 K HA -0.092 4.211 4.320 -0.027 0.000 0.198 207 K C 1.513 178.122 176.600 0.015 0.000 1.044 207 K CA 0.781 57.077 56.287 0.016 0.000 0.948 207 K CB 0.097 32.606 32.500 0.014 0.000 0.762 207 K HN 0.299 nan 8.250 nan 0.000 0.472 208 L N 0.192 121.407 121.223 -0.014 0.000 2.693 208 L HA 0.149 4.473 4.340 -0.027 0.000 0.235 208 L C 1.566 178.399 176.870 -0.061 0.000 1.127 208 L CA -0.085 54.745 54.840 -0.017 0.000 0.914 208 L CB 0.098 42.145 42.059 -0.019 0.000 1.193 208 L HN 0.122 nan 8.230 nan 0.000 0.502 209 I N -0.545 119.936 120.570 -0.147 0.000 2.315 209 I HA -0.343 3.811 4.170 -0.027 0.000 0.251 209 I C 1.884 177.748 176.117 -0.421 0.000 1.125 209 I CA 1.998 63.099 61.300 -0.331 0.000 1.392 209 I CB -0.113 37.567 38.000 -0.533 0.000 1.065 209 I HN 0.285 nan 8.210 nan 0.000 0.424 210 Y N -0.356 119.943 120.300 -0.001 0.000 2.506 210 Y HA 0.089 4.623 4.550 -0.027 0.000 0.287 210 Y C 2.382 178.281 175.900 -0.001 0.000 1.147 210 Y CA 0.044 58.143 58.100 -0.001 0.000 1.241 210 Y CB -0.606 37.853 38.460 -0.001 0.000 1.279 210 Y HN -0.204 nan 8.280 nan 0.000 0.527 211 K N -0.118 120.372 120.400 0.151 0.000 2.059 211 K HA -0.193 4.110 4.320 -0.027 0.000 0.212 211 K C -0.083 176.545 176.600 0.047 0.000 1.050 211 K CA 2.055 58.391 56.287 0.081 0.000 0.927 211 K CB -0.003 32.532 32.500 0.058 0.000 0.714 211 K HN 0.056 nan 8.250 nan 0.000 0.447 212 D N -2.129 118.286 120.400 0.025 0.000 2.934 212 D HA 0.094 4.718 4.640 -0.027 0.000 0.249 212 D C -2.288 174.003 176.300 -0.014 0.000 1.293 212 D CA -1.359 52.645 54.000 0.007 0.000 0.812 212 D CB 0.898 41.701 40.800 0.004 0.000 1.439 212 D HN -0.159 nan 8.370 nan 0.000 0.555 213 P HA -0.149 nan 4.420 nan 0.000 0.216 213 P C 1.176 178.457 177.300 -0.032 0.000 1.150 213 P CA 1.033 64.107 63.100 -0.044 0.000 0.837 213 P CB 0.744 32.420 31.700 -0.039 0.000 0.786 214 E N -0.386 119.803 120.200 -0.019 0.000 2.077 214 E HA -0.227 4.106 4.350 -0.027 0.000 0.193 214 E C 2.318 178.909 176.600 -0.016 0.000 0.989 214 E CA 1.081 57.471 56.400 -0.015 0.000 0.800 214 E CB -0.349 29.346 29.700 -0.009 0.000 0.746 214 E HN 0.125 nan 8.360 nan 0.000 0.452 215 Q N 0.489 120.280 119.800 -0.015 0.000 2.119 215 Q HA -0.088 4.236 4.340 -0.027 0.000 0.201 215 Q C 1.868 177.856 176.000 -0.020 0.000 0.972 215 Q CA 1.614 57.408 55.803 -0.015 0.000 0.847 215 Q CB -0.275 28.457 28.738 -0.011 0.000 0.903 215 Q HN 0.265 nan 8.270 nan 0.000 0.433 216 A N 0.127 122.929 122.820 -0.029 0.000 1.902 216 A HA -0.068 4.236 4.320 -0.027 0.000 0.217 216 A C 2.262 179.826 177.584 -0.033 0.000 1.181 216 A CA 1.844 53.858 52.037 -0.038 0.000 0.623 216 A CB -1.098 17.865 19.000 -0.061 0.000 0.818 216 A HN 0.493 nan 8.150 nan 0.000 0.443 217 A N -0.398 122.404 122.820 -0.031 0.000 1.930 217 A HA -0.126 4.178 4.320 -0.027 0.000 0.217 217 A C 2.243 179.816 177.584 -0.018 0.000 1.175 217 A CA 1.415 53.438 52.037 -0.025 0.000 0.627 217 A CB -0.430 18.557 19.000 -0.023 0.000 0.815 217 A HN 0.545 nan 8.150 nan 0.000 0.443 218 R N -0.448 120.043 120.500 -0.016 0.000 2.073 218 R HA -0.114 4.210 4.340 -0.027 0.000 0.234 218 R C 2.066 178.359 176.300 -0.011 0.000 1.134 218 R CA 1.397 57.489 56.100 -0.012 0.000 0.952 218 R CB -0.311 29.983 30.300 -0.011 0.000 0.850 218 R HN 0.454 nan 8.270 nan 0.000 0.433 219 E N 0.927 121.119 120.200 -0.013 0.000 2.118 219 E HA -0.190 4.144 4.350 -0.027 0.000 0.195 219 E C 2.106 178.700 176.600 -0.010 0.000 0.992 219 E CA 1.104 57.497 56.400 -0.012 0.000 0.804 219 E CB -0.226 29.465 29.700 -0.014 0.000 0.741 219 E HN 0.377 nan 8.360 nan 0.000 0.458 220 L N 0.400 121.615 121.223 -0.014 0.000 2.093 220 L HA -0.117 4.207 4.340 -0.027 0.000 0.208 220 L C 2.593 179.459 176.870 -0.007 0.000 1.085 220 L CA 0.989 55.822 54.840 -0.012 0.000 0.755 220 L CB -0.307 41.741 42.059 -0.017 0.000 0.904 220 L HN 0.063 nan 8.230 nan 0.000 0.435 221 K N -0.483 119.912 120.400 -0.008 0.000 2.147 221 K HA -0.178 4.126 4.320 -0.027 0.000 0.205 221 K C 2.420 179.020 176.600 -0.000 0.000 1.049 221 K CA 1.429 57.714 56.287 -0.004 0.000 0.936 221 K CB -0.000 32.497 32.500 -0.005 0.000 0.722 221 K HN 0.103 nan 8.250 nan 0.000 0.446 222 S N 0.053 115.753 115.700 -0.001 0.000 2.383 222 S HA -0.087 4.367 4.470 -0.027 0.000 0.227 222 S C 1.876 176.480 174.600 0.008 0.000 1.026 222 S CA 1.014 59.216 58.200 0.004 0.000 0.981 222 S CB -0.079 63.121 63.200 0.001 0.000 0.818 222 S HN 0.122 nan 8.310 nan 0.000 0.472 223 V N 1.917 121.834 119.914 0.004 0.000 2.332 223 V HA -0.171 3.932 4.120 -0.027 0.000 0.248 223 V C 2.762 178.862 176.094 0.010 0.000 1.055 223 V CA 2.263 64.567 62.300 0.007 0.000 1.038 223 V CB -0.955 30.869 31.823 0.002 0.000 0.651 223 V HN 0.510 nan 8.190 nan 0.000 0.450 224 Q N 0.149 119.952 119.800 0.006 0.000 2.050 224 Q HA -0.249 4.075 4.340 -0.027 0.000 0.202 224 Q C 2.183 178.190 176.000 0.011 0.000 0.980 224 Q CA 2.036 57.843 55.803 0.007 0.000 0.840 224 Q CB -0.495 28.245 28.738 0.003 0.000 0.898 224 Q HN 0.591 nan 8.270 nan 0.000 0.424 225 Q N -0.738 119.070 119.800 0.012 0.000 2.084 225 Q HA -0.089 4.235 4.340 -0.027 0.000 0.202 225 Q C 2.042 178.059 176.000 0.029 0.000 0.978 225 Q CA 2.185 57.998 55.803 0.016 0.000 0.844 225 Q CB -0.602 28.146 28.738 0.016 0.000 0.898 225 Q HN 0.475 nan 8.270 nan 0.000 0.426 226 T N -0.010 114.567 114.554 0.038 0.000 2.746 226 T HA -0.160 4.173 4.350 -0.027 0.000 0.267 226 T C 1.670 176.408 174.700 0.063 0.000 1.039 226 T CA 1.275 63.412 62.100 0.062 0.000 1.142 226 T CB -0.436 68.464 68.868 0.053 0.000 0.866 226 T HN 0.437 nan 8.240 nan 0.000 0.444 227 A N 1.590 124.434 122.820 0.039 0.000 1.877 227 A HA -0.031 4.273 4.320 -0.027 0.000 0.216 227 A C 2.628 180.223 177.584 0.018 0.000 1.186 227 A CA 2.315 54.371 52.037 0.031 0.000 0.620 227 A CB -1.116 17.896 19.000 0.020 0.000 0.822 227 A HN 0.522 nan 8.150 nan 0.000 0.443 228 R N -0.541 119.964 120.500 0.009 0.000 2.070 228 R HA -0.141 4.183 4.340 -0.027 0.000 0.233 228 R C 2.582 178.867 176.300 -0.026 0.000 1.137 228 R CA 2.759 58.855 56.100 -0.007 0.000 0.945 228 R CB -2.235 28.061 30.300 -0.006 0.000 0.845 228 R HN 0.897 nan 8.270 nan 0.000 0.430 229 T N -1.703 112.839 114.554 -0.020 0.000 2.951 229 T HA -0.074 4.260 4.350 -0.027 0.000 0.268 229 T C 2.145 176.748 174.700 -0.162 0.000 1.073 229 T CA 1.729 63.786 62.100 -0.071 0.000 1.134 229 T CB -0.294 68.553 68.868 -0.034 0.000 0.884 229 T HN 0.409 nan 8.240 nan 0.000 0.479 230 S N 1.688 117.365 115.700 -0.038 0.000 2.348 230 S HA 0.061 4.515 4.470 -0.027 0.000 0.221 230 S C 1.929 176.475 174.600 -0.090 0.000 1.033 230 S CA 1.507 59.697 58.200 -0.016 0.000 1.010 230 S CB -0.575 62.719 63.200 0.157 0.000 0.891 230 S HN 0.486 nan 8.310 nan 0.000 0.442 231 L N 1.817 123.015 121.223 -0.043 0.000 2.046 231 L HA -0.138 4.186 4.340 -0.027 0.000 0.208 231 L C 2.184 179.007 176.870 -0.079 0.000 1.077 231 L CA 0.890 55.705 54.840 -0.041 0.000 0.747 231 L CB -0.795 41.253 42.059 -0.019 0.000 0.896 231 L HN 0.237 nan 8.230 nan 0.000 0.432 232 N N -0.107 118.530 118.700 -0.105 0.000 2.149 232 N HA -0.176 4.548 4.740 -0.027 0.000 0.188 232 N C 1.773 177.184 175.510 -0.165 0.000 1.019 232 N CA 1.155 54.136 53.050 -0.116 0.000 0.857 232 N CB -0.174 38.250 38.487 -0.106 0.000 0.997 232 N HN 0.372 nan 8.380 nan 0.000 0.426 233 E N 0.246 120.267 120.200 -0.297 0.000 2.158 233 E HA 0.020 4.354 4.350 -0.027 0.000 0.191 233 E C 2.147 178.647 176.600 -0.167 0.000 0.982 233 E CA 0.236 56.438 56.400 -0.331 0.000 0.823 233 E CB -0.223 29.008 29.700 -0.782 0.000 0.766 233 E HN 0.138 nan 8.360 nan 0.000 0.468 234 V N 1.346 121.190 119.914 -0.117 0.000 2.379 234 V HA -0.173 3.931 4.120 -0.027 0.000 0.245 234 V C 2.558 178.639 176.094 -0.022 0.000 1.044 234 V CA 1.419 63.704 62.300 -0.026 0.000 1.036 234 V CB -0.483 31.345 31.823 0.009 0.000 0.664 234 V HN 0.169 nan 8.190 nan 0.000 0.453 235 R N 0.751 121.230 120.500 -0.035 0.000 2.140 235 R HA -0.258 4.066 4.340 -0.027 0.000 0.250 235 R C 2.263 178.552 176.300 -0.019 0.000 1.150 235 R CA 2.114 58.199 56.100 -0.025 0.000 0.966 235 R CB -0.171 30.110 30.300 -0.032 0.000 0.869 235 R HN 0.572 nan 8.270 nan 0.000 0.445 236 K N -0.730 119.655 120.400 -0.026 0.000 2.288 236 K HA -0.060 4.244 4.320 -0.027 0.000 0.201 236 K C 1.901 178.498 176.600 -0.005 0.000 1.048 236 K CA 1.050 57.327 56.287 -0.016 0.000 0.956 236 K CB 0.136 32.623 32.500 -0.021 0.000 0.746 236 K HN 0.318 nan 8.250 nan 0.000 0.461 237 I N 0.512 121.081 120.570 -0.001 0.000 3.339 237 I HA -0.119 4.035 4.170 -0.027 0.000 0.285 237 I C 2.049 178.174 176.117 0.012 0.000 1.201 237 I CA 0.142 61.449 61.300 0.011 0.000 1.434 237 I CB 0.175 38.188 38.000 0.022 0.000 1.152 237 I HN -0.207 nan 8.210 nan 0.000 0.443 238 V N 0.797 120.716 119.914 0.010 0.000 2.380 238 V HA -0.291 3.813 4.120 -0.027 0.000 0.251 238 V C 2.497 178.597 176.094 0.010 0.000 1.063 238 V CA 2.362 64.670 62.300 0.012 0.000 1.055 238 V CB -0.694 31.135 31.823 0.010 0.000 0.657 238 V HN 0.407 nan 8.190 nan 0.000 0.455 239 S N 0.218 115.922 115.700 0.007 0.000 2.345 239 S HA -0.082 4.372 4.470 -0.027 0.000 0.220 239 S C 1.315 175.920 174.600 0.008 0.000 1.031 239 S CA 1.099 59.303 58.200 0.007 0.000 0.996 239 S CB -0.249 62.953 63.200 0.004 0.000 0.882 239 S HN 0.772 nan 8.310 nan 0.000 0.445 243 G N 2.127 110.946 108.800 0.031 0.000 3.175 243 G HA2 0.622 4.565 3.960 -0.027 0.000 0.255 243 G HA3 0.622 4.565 3.960 -0.027 0.000 0.255 243 G C -0.938 173.982 174.900 0.034 0.000 1.352 243 G CA -0.944 44.176 45.100 0.034 0.000 1.037 243 G HN 0.455 nan 8.290 nan 0.000 0.556 244 I N 1.581 122.175 120.570 0.039 0.000 2.342 244 I HA 0.294 4.448 4.170 -0.027 0.000 0.291 244 I C 0.190 176.341 176.117 0.057 0.000 1.010 244 I CA -0.842 60.482 61.300 0.040 0.000 1.308 244 I CB 1.124 39.146 38.000 0.038 0.000 1.400 244 I HN 0.122 nan 8.210 nan 0.000 0.488 245 R N 4.656 125.191 120.500 0.058 0.000 2.594 245 R HA 0.092 4.416 4.340 -0.027 0.000 0.272 245 R C 0.801 177.172 176.300 0.119 0.000 1.074 245 R CA -0.599 55.553 56.100 0.087 0.000 1.105 245 R CB 0.410 30.752 30.300 0.070 0.000 1.008 245 R HN 0.547 nan 8.270 nan 0.000 0.472 246 L N 2.917 124.255 121.223 0.193 0.000 2.109 246 L HA -0.080 4.244 4.340 -0.027 0.000 0.207 246 L C 1.838 178.898 176.870 0.317 0.000 1.086 246 L CA 1.837 56.836 54.840 0.265 0.000 0.760 246 L CB -0.296 41.951 42.059 0.313 0.000 0.910 246 L HN 0.556 nan 8.230 nan 0.000 0.437 247 K N -0.445 120.106 120.400 0.252 0.000 2.032 247 K HA -0.187 4.117 4.320 -0.027 0.000 0.209 247 K C 1.707 178.297 176.600 -0.017 0.000 1.048 247 K CA 1.753 58.029 56.287 -0.019 0.000 0.927 247 K CB -0.261 32.107 32.500 -0.221 0.000 0.712 247 K HN 0.409 nan 8.250 nan 0.000 0.441 248 D N 0.390 120.793 120.400 0.006 0.000 2.144 248 D HA -0.140 4.484 4.640 -0.027 0.000 0.200 248 D C 1.853 178.148 176.300 -0.008 0.000 0.978 248 D CA 1.010 55.002 54.000 -0.014 0.000 0.833 248 D CB 0.019 40.816 40.800 -0.005 0.000 0.961 248 D HN 0.164 nan 8.370 nan 0.000 0.470 249 E N 0.639 120.856 120.200 0.027 0.000 2.152 249 E HA -0.092 4.242 4.350 -0.027 0.000 0.192 249 E C 1.951 178.544 176.600 -0.011 0.000 0.983 249 E CA 0.172 56.581 56.400 0.016 0.000 0.818 249 E CB -0.218 29.509 29.700 0.046 0.000 0.758 249 E HN 0.166 nan 8.360 nan 0.000 0.467 250 L N 0.137 121.367 121.223 0.012 0.000 2.027 250 L HA -0.044 4.280 4.340 -0.027 0.000 0.206 250 L C 2.060 178.837 176.870 -0.155 0.000 1.074 250 L CA 1.553 56.375 54.840 -0.029 0.000 0.745 250 L CB -0.430 41.653 42.059 0.040 0.000 0.898 250 L HN 0.193 nan 8.230 nan 0.000 0.433 251 I N 0.179 120.670 120.570 -0.132 0.000 2.194 251 I HA -0.367 3.787 4.170 -0.027 0.000 0.246 251 I C 2.315 178.328 176.117 -0.173 0.000 1.093 251 I CA 1.866 63.073 61.300 -0.156 0.000 1.355 251 I CB -0.531 37.406 38.000 -0.106 0.000 1.046 251 I HN 0.478 nan 8.210 nan 0.000 0.413 252 N N 1.336 119.960 118.700 -0.126 0.000 2.106 252 N HA -0.193 4.531 4.740 -0.027 0.000 0.188 252 N C 1.785 177.209 175.510 -0.144 0.000 1.029 252 N CA 1.651 54.636 53.050 -0.109 0.000 0.848 252 N CB -0.267 38.181 38.487 -0.065 0.000 1.007 252 N HN 0.429 nan 8.380 nan 0.000 0.423 253 I N -0.731 119.741 120.570 -0.164 0.000 2.614 253 I HA -0.071 4.083 4.170 -0.027 0.000 0.258 253 I C 2.024 177.909 176.117 -0.387 0.000 1.189 253 I CA 1.315 62.497 61.300 -0.197 0.000 1.462 253 I CB -0.465 37.466 38.000 -0.115 0.000 1.092 253 I HN 0.105 nan 8.210 nan 0.000 0.442 254 K N 0.920 120.973 120.400 -0.578 0.000 2.001 254 K HA -0.201 4.103 4.320 -0.027 0.000 0.208 254 K C 2.199 178.571 176.600 -0.381 0.000 1.048 254 K CA 1.824 57.614 56.287 -0.828 0.000 0.932 254 K CB -0.242 31.811 32.500 -0.745 0.000 0.715 254 K HN 0.525 nan 8.250 nan 0.000 0.437 255 Q N 0.368 120.021 119.800 -0.245 0.000 2.135 255 Q HA -0.156 4.168 4.340 -0.027 0.000 0.204 255 Q C 2.187 178.120 176.000 -0.113 0.000 0.981 255 Q CA 1.783 57.502 55.803 -0.141 0.000 0.856 255 Q CB -0.157 28.518 28.738 -0.105 0.000 0.902 255 Q HN 0.408 nan 8.270 nan 0.000 0.425 256 I N 0.379 120.877 120.570 -0.120 0.000 2.226 256 I HA -0.286 3.867 4.170 -0.027 0.000 0.245 256 I C 2.064 178.142 176.117 -0.066 0.000 1.100 256 I CA 1.025 62.277 61.300 -0.079 0.000 1.374 256 I CB -0.139 37.820 38.000 -0.068 0.000 1.057 256 I HN 0.195 nan 8.210 nan 0.000 0.413 257 L N 0.133 121.302 121.223 -0.090 0.000 2.056 257 L HA -0.184 4.140 4.340 -0.027 0.000 0.207 257 L C 2.501 179.365 176.870 -0.010 0.000 1.078 257 L CA 1.351 56.172 54.840 -0.032 0.000 0.749 257 L CB -0.565 41.491 42.059 -0.006 0.000 0.901 257 L HN 0.229 nan 8.230 nan 0.000 0.433 258 E N 0.304 120.483 120.200 -0.035 0.000 2.038 258 E HA -0.257 4.077 4.350 -0.027 0.000 0.195 258 E C 2.317 178.910 176.600 -0.011 0.000 1.000 258 E CA 1.292 57.685 56.400 -0.011 0.000 0.803 258 E CB -0.253 29.433 29.700 -0.024 0.000 0.750 258 E HN 0.504 nan 8.360 nan 0.000 0.448 259 A N 1.407 124.212 122.820 -0.025 0.000 1.940 259 A HA -0.116 4.188 4.320 -0.027 0.000 0.219 259 A C 2.316 179.892 177.584 -0.014 0.000 1.176 259 A CA 1.678 53.702 52.037 -0.021 0.000 0.631 259 A CB -0.511 18.473 19.000 -0.028 0.000 0.814 259 A HN 0.288 nan 8.150 nan 0.000 0.446 260 A N -1.462 121.351 122.820 -0.013 0.000 2.206 260 A HA 0.221 4.525 4.320 -0.027 0.000 0.211 260 A C 0.855 178.442 177.584 0.005 0.000 1.158 260 A CA 1.157 53.190 52.037 -0.007 0.000 0.761 260 A CB -0.457 18.540 19.000 -0.005 0.000 0.801 260 A HN 0.575 nan 8.150 nan 0.000 0.473 261 D N -1.369 119.037 120.400 0.011 0.000 2.708 261 D HA -0.145 4.479 4.640 -0.027 0.000 0.236 261 D C -0.130 176.191 176.300 0.034 0.000 1.146 261 D CA 0.884 54.897 54.000 0.022 0.000 0.662 261 D CB -1.425 39.384 40.800 0.015 0.000 1.059 261 D HN 0.540 nan 8.370 nan 0.000 0.428 265 I N 6.927 127.285 120.570 -0.354 0.000 2.339 265 I HA 0.385 4.539 4.170 -0.027 0.000 0.290 265 I C -1.542 174.279 176.117 -0.493 0.000 0.994 265 I CA -0.982 60.118 61.300 -0.332 0.000 1.191 265 I CB 1.720 39.644 38.000 -0.127 0.000 1.343 265 I HN 0.610 nan 8.210 nan 0.000 0.458 266 Y N 5.914 125.854 120.300 -0.600 0.000 2.330 266 Y HA 0.344 4.880 4.550 -0.024 0.000 0.324 266 Y C -1.084 174.703 175.900 -0.189 0.000 1.093 266 Y CA -0.733 57.104 58.100 -0.437 0.000 1.103 266 Y CB 1.426 39.503 38.460 -0.638 0.000 1.183 266 Y HN 0.520 nan 8.280 nan 0.000 0.433 267 E N 5.154 125.005 120.200 -0.582 0.000 2.081 267 E HA 0.127 4.461 4.350 -0.027 0.000 0.276 267 E C -0.805 175.400 176.600 -0.657 0.000 0.950 267 E CA -0.650 55.472 56.400 -0.463 0.000 0.776 267 E CB 1.246 30.798 29.700 -0.247 0.000 1.094 267 E HN 0.620 nan 8.360 nan 0.000 0.402 268 E N 4.352 124.246 120.200 -0.509 0.000 2.360 268 E HA 0.005 4.339 4.350 -0.027 0.000 0.269 268 E C -0.493 176.045 176.600 -0.103 0.000 1.022 268 E CA 0.193 56.419 56.400 -0.290 0.000 0.887 268 E CB 0.618 30.361 29.700 0.070 0.000 0.990 268 E HN 0.571 nan 8.360 nan 0.000 0.426 269 E N 3.139 123.335 120.200 -0.007 0.000 2.446 269 E HA 0.270 4.604 4.350 -0.027 0.000 0.269 269 E C -1.073 175.589 176.600 0.104 0.000 0.977 269 E CA -1.210 55.200 56.400 0.017 0.000 0.854 269 E CB 0.469 30.148 29.700 -0.036 0.000 1.545 269 E HN 0.275 nan 8.360 nan 0.000 0.448 270 K N 1.158 121.601 120.400 0.073 0.000 2.477 270 K HA -0.111 4.193 4.320 -0.027 0.000 0.275 270 K C -0.757 175.936 176.600 0.155 0.000 1.054 270 K CA -0.110 56.241 56.287 0.107 0.000 1.135 270 K CB 0.354 32.884 32.500 0.050 0.000 0.854 270 K HN 0.489 nan 8.250 nan 0.000 0.484 271 W N 7.059 128.384 121.300 0.041 0.000 2.253 271 W HA 0.128 4.770 4.660 -0.030 0.000 0.322 271 W C -2.150 174.396 176.519 0.045 0.000 1.342 271 W CA -2.315 55.064 57.345 0.056 0.000 1.218 271 W CB 0.604 30.101 29.460 0.061 0.000 1.205 271 W HN 0.521 nan 8.180 nan 0.000 0.551 272 P HA -0.106 nan 4.420 nan 0.000 0.258 272 P C 0.255 177.523 177.300 -0.053 0.000 1.172 272 P CA 0.976 63.922 63.100 -0.257 0.000 0.762 272 P CB 0.484 31.939 31.700 -0.407 0.000 0.764 273 E N 1.853 122.069 120.200 0.027 0.000 2.140 273 E HA -0.023 4.311 4.350 -0.027 0.000 0.191 273 E C 0.073 176.719 176.600 0.078 0.000 0.973 273 E CA 0.681 57.136 56.400 0.092 0.000 0.829 273 E CB 0.139 29.887 29.700 0.081 0.000 0.781 273 E HN 0.372 nan 8.360 nan 0.000 0.466 274 N N 0.598 119.325 118.700 0.045 0.000 2.813 274 N HA 0.268 4.992 4.740 -0.027 0.000 0.282 274 N C -1.401 174.127 175.510 0.030 0.000 1.748 274 N CA -0.079 52.996 53.050 0.043 0.000 0.860 274 N CB 0.906 39.416 38.487 0.039 0.000 1.204 274 N HN 0.042 nan 8.380 nan 0.000 0.490 275 I N 0.964 121.554 120.570 0.034 0.000 2.377 275 I HA 0.394 4.548 4.170 -0.027 0.000 0.293 275 I C 0.261 176.400 176.117 0.038 0.000 0.987 275 I CA -0.643 60.671 61.300 0.023 0.000 1.185 275 I CB 0.955 38.959 38.000 0.007 0.000 1.341 275 I HN 0.323 nan 8.210 nan 0.000 0.455 276 S N 6.810 122.527 115.700 0.028 0.000 2.560 276 S HA 0.132 4.586 4.470 -0.027 0.000 0.284 276 S C 1.217 175.844 174.600 0.046 0.000 1.327 276 S CA -0.534 57.686 58.200 0.034 0.000 1.055 276 S CB 1.036 64.250 63.200 0.023 0.000 0.868 276 S HN 0.726 nan 8.310 nan 0.000 0.506 277 L N 1.711 122.964 121.223 0.050 0.000 2.043 277 L HA -0.143 4.180 4.340 -0.027 0.000 0.212 277 L C 2.525 179.431 176.870 0.060 0.000 1.075 277 L CA 1.227 56.101 54.840 0.057 0.000 0.752 277 L CB -0.817 41.272 42.059 0.051 0.000 0.891 277 L HN 0.711 nan 8.230 nan 0.000 0.432 278 L N 0.296 121.555 121.223 0.061 0.000 1.989 278 L HA -0.257 4.066 4.340 -0.027 0.000 0.211 278 L C 2.041 178.960 176.870 0.083 0.000 1.071 278 L CA 2.066 56.954 54.840 0.080 0.000 0.749 278 L CB -0.800 41.313 42.059 0.091 0.000 0.890 278 L HN 0.259 nan 8.230 nan 0.000 0.431 279 N N -1.149 117.588 118.700 0.062 0.000 2.244 279 N HA -0.178 4.545 4.740 -0.027 0.000 0.183 279 N C 1.667 177.210 175.510 0.054 0.000 1.016 279 N CA 0.991 54.073 53.050 0.054 0.000 0.866 279 N CB -0.052 38.450 38.487 0.025 0.000 0.980 279 N HN 0.497 nan 8.380 nan 0.000 0.430 280 E N 0.954 121.188 120.200 0.056 0.000 2.085 280 E HA -0.204 4.129 4.350 -0.027 0.000 0.194 280 E C 1.712 178.354 176.600 0.070 0.000 0.994 280 E CA 0.712 57.151 56.400 0.066 0.000 0.801 280 E CB -0.107 29.644 29.700 0.084 0.000 0.743 280 E HN 0.373 nan 8.360 nan 0.000 0.453 281 N N 0.926 119.667 118.700 0.069 0.000 2.120 281 N HA -0.165 4.558 4.740 -0.027 0.000 0.188 281 N C 2.019 177.568 175.510 0.065 0.000 1.024 281 N CA 0.874 53.962 53.050 0.064 0.000 0.852 281 N CB -0.041 38.481 38.487 0.060 0.000 1.003 281 N HN 0.128 nan 8.380 nan 0.000 0.424 282 I N 1.186 121.802 120.570 0.077 0.000 2.163 282 I HA -0.275 3.879 4.170 -0.027 0.000 0.243 282 I C 2.297 178.456 176.117 0.070 0.000 1.085 282 I CA 0.920 62.270 61.300 0.083 0.000 1.347 282 I CB -0.183 37.885 38.000 0.113 0.000 1.044 282 I HN 0.203 nan 8.210 nan 0.000 0.408 283 L N -0.252 121.009 121.223 0.063 0.000 2.109 283 L HA -0.086 4.238 4.340 -0.027 0.000 0.207 283 L C 1.640 178.546 176.870 0.060 0.000 1.086 283 L CA 0.384 55.257 54.840 0.055 0.000 0.760 283 L CB -0.357 41.725 42.059 0.039 0.000 0.910 283 L HN 0.180 nan 8.230 nan 0.000 0.437 287 L N 2.723 123.985 121.223 0.065 0.000 2.027 287 L HA 0.077 4.401 4.340 -0.027 0.000 0.206 287 L C 2.336 179.242 176.870 0.060 0.000 1.074 287 L CA 2.468 57.351 54.840 0.071 0.000 0.745 287 L CB -0.711 41.395 42.059 0.077 0.000 0.898 287 L HN 0.364 nan 8.230 nan 0.000 0.433 288 K N -0.645 119.783 120.400 0.046 0.000 2.074 288 K HA -0.290 4.013 4.320 -0.027 0.000 0.209 288 K C 2.123 178.746 176.600 0.039 0.000 1.048 288 K CA 1.927 58.234 56.287 0.032 0.000 0.926 288 K CB -0.101 32.414 32.500 0.024 0.000 0.713 288 K HN 0.385 nan 8.250 nan 0.000 0.444 289 E N 0.325 120.553 120.200 0.048 0.000 2.072 289 E HA -0.106 4.228 4.350 -0.027 0.000 0.191 289 E C 1.597 178.238 176.600 0.069 0.000 0.985 289 E CA 1.509 57.941 56.400 0.054 0.000 0.801 289 E CB -0.205 29.529 29.700 0.056 0.000 0.750 289 E HN 0.375 nan 8.360 nan 0.000 0.452 290 A N 0.029 122.893 122.820 0.074 0.000 1.898 290 A HA -0.099 4.205 4.320 -0.027 0.000 0.216 290 A C 2.496 180.134 177.584 0.090 0.000 1.181 290 A CA 1.582 53.672 52.037 0.088 0.000 0.620 290 A CB -0.729 18.325 19.000 0.090 0.000 0.819 290 A HN 0.197 nan 8.150 nan 0.000 0.442 291 V N -0.288 119.672 119.914 0.077 0.000 2.307 291 V HA -0.216 3.888 4.120 -0.027 0.000 0.245 291 V C 2.723 178.847 176.094 0.051 0.000 1.045 291 V CA 2.406 64.747 62.300 0.068 0.000 1.024 291 V CB -1.318 30.535 31.823 0.050 0.000 0.651 291 V HN 0.600 nan 8.190 nan 0.000 0.449 292 T N 0.696 115.272 114.554 0.037 0.000 2.649 292 T HA -0.268 4.065 4.350 -0.027 0.000 0.268 292 T C 1.819 176.544 174.700 0.041 0.000 1.036 292 T CA 2.063 64.176 62.100 0.022 0.000 1.157 292 T CB -0.470 68.412 68.868 0.022 0.000 0.861 292 T HN 0.415 nan 8.240 nan 0.000 0.445 293 N N 0.600 119.362 118.700 0.102 0.000 2.166 293 N HA -0.056 4.668 4.740 -0.027 0.000 0.186 293 N C 1.921 177.535 175.510 0.174 0.000 1.019 293 N CA 0.621 53.801 53.050 0.216 0.000 0.856 293 N CB -0.755 37.864 38.487 0.222 0.000 0.993 293 N HN 0.226 nan 8.380 nan 0.000 0.426 294 V N 0.493 120.477 119.914 0.117 0.000 2.295 294 V HA -0.168 3.936 4.120 -0.027 0.000 0.246 294 V C 2.341 178.468 176.094 0.055 0.000 1.049 294 V CA 1.206 63.567 62.300 0.101 0.000 1.024 294 V CB -0.461 31.419 31.823 0.095 0.000 0.648 294 V HN 0.080 nan 8.190 nan 0.000 0.447 295 V N -0.416 119.509 119.914 0.018 0.000 2.515 295 V HA -0.214 3.890 4.120 -0.027 0.000 0.250 295 V C 2.347 178.389 176.094 -0.087 0.000 1.058 295 V CA 1.839 64.126 62.300 -0.022 0.000 1.064 295 V CB -0.619 31.186 31.823 -0.030 0.000 0.675 295 V HN 0.558 nan 8.190 nan 0.000 0.461 296 K N -1.256 119.034 120.400 -0.184 0.000 2.128 296 K HA 0.036 4.339 4.320 -0.027 0.000 0.202 296 K C 1.918 178.261 176.600 -0.428 0.000 1.050 296 K CA 0.960 57.000 56.287 -0.411 0.000 0.966 296 K CB -0.042 32.006 32.500 -0.752 0.000 0.759 296 K HN 0.558 nan 8.250 nan 0.000 0.454 297 H N -0.738 118.321 119.070 -0.018 0.000 2.788 297 H HA 0.119 4.667 4.556 -0.014 0.000 0.262 297 H C 2.210 177.529 175.328 -0.016 0.000 0.968 297 H CA 0.906 56.933 56.048 -0.035 0.000 1.218 297 H CB 0.557 30.280 29.762 -0.063 0.000 1.443 297 H HN 0.134 nan 8.280 nan 0.000 0.478 298 S N 0.907 116.680 115.700 0.123 0.000 2.371 298 S HA -0.141 4.313 4.470 -0.027 0.000 0.224 298 S C 0.986 175.626 174.600 0.068 0.000 1.029 298 S CA 0.603 58.866 58.200 0.106 0.000 0.978 298 S CB -0.060 63.207 63.200 0.112 0.000 0.833 298 S HN 0.388 nan 8.310 nan 0.000 0.466 299 Q N 0.334 120.161 119.800 0.046 0.000 2.487 299 Q HA -0.136 4.188 4.340 -0.027 0.000 0.279 299 Q C 0.130 176.154 176.000 0.041 0.000 1.228 299 Q CA 0.264 56.087 55.803 0.033 0.000 0.873 299 Q CB -2.419 26.335 28.738 0.027 0.000 1.260 299 Q HN 0.820 nan 8.270 nan 0.000 0.471 300 A N 0.880 123.730 122.820 0.051 0.000 2.332 300 A HA 0.362 4.666 4.320 -0.027 0.000 0.258 300 A C 1.151 178.763 177.584 0.048 0.000 1.087 300 A CA 0.293 52.363 52.037 0.055 0.000 0.802 300 A CB 0.478 19.519 19.000 0.068 0.000 1.042 300 A HN 0.391 nan 8.150 nan 0.000 0.489 301 K N -0.212 120.216 120.400 0.047 0.000 2.308 301 K HA 0.096 4.400 4.320 -0.027 0.000 0.197 301 K C 0.254 176.886 176.600 0.053 0.000 1.049 301 K CA 1.076 57.389 56.287 0.044 0.000 0.991 301 K CB -0.042 32.480 32.500 0.036 0.000 0.836 301 K HN 0.698 nan 8.250 nan 0.000 0.500 302 T N -1.417 113.171 114.554 0.058 0.000 2.907 302 T HA 0.487 4.821 4.350 -0.027 0.000 0.292 302 T C -0.965 173.785 174.700 0.083 0.000 1.043 302 T CA -0.912 61.229 62.100 0.067 0.000 1.003 302 T CB 1.811 70.708 68.868 0.047 0.000 1.084 302 T HN 0.224 nan 8.240 nan 0.000 0.483 303 C N 3.099 122.466 119.300 0.112 0.000 2.381 303 C HA 0.756 5.200 4.460 -0.027 0.000 0.328 303 C C -0.184 174.884 174.990 0.131 0.000 1.190 303 C CA -0.651 58.448 59.018 0.135 0.000 1.369 303 C CB 0.169 28.019 27.740 0.183 0.000 2.029 303 C HN 1.141 nan 8.230 nan 0.000 0.448 304 R N 4.854 125.406 120.500 0.088 0.000 2.338 304 R HA 0.757 5.080 4.340 -0.027 0.000 0.317 304 R C -1.492 174.865 176.300 0.095 0.000 0.968 304 R CA -0.330 55.794 56.100 0.039 0.000 0.849 304 R CB 1.313 31.620 30.300 0.013 0.000 1.128 304 R HN 0.636 nan 8.270 nan 0.000 0.448 305 V N 4.654 124.643 119.914 0.124 0.000 2.384 305 V HA 0.307 4.411 4.120 -0.027 0.000 0.287 305 V C -0.652 175.563 176.094 0.201 0.000 1.020 305 V CA -0.702 61.727 62.300 0.214 0.000 0.850 305 V CB 1.674 33.724 31.823 0.379 0.000 0.987 305 V HN 0.792 nan 8.190 nan 0.000 0.436 306 D N 4.964 125.441 120.400 0.128 0.000 2.391 306 D HA 0.565 5.189 4.640 -0.027 0.000 0.245 306 D C -0.601 175.749 176.300 0.084 0.000 1.069 306 D CA -0.130 53.911 54.000 0.068 0.000 0.831 306 D CB 2.785 43.590 40.800 0.009 0.000 1.204 306 D HN 0.341 nan 8.370 nan 0.000 0.503 307 I N 2.268 122.888 120.570 0.084 0.000 2.382 307 I HA 0.187 4.340 4.170 -0.027 0.000 0.286 307 I C -0.279 175.802 176.117 -0.060 0.000 1.002 307 I CA -0.498 60.807 61.300 0.009 0.000 1.135 307 I CB 1.253 39.255 38.000 0.003 0.000 1.288 307 I HN 0.002 nan 8.210 nan 0.000 0.448 308 Q N 5.110 124.865 119.800 -0.075 0.000 2.337 308 Q HA 0.385 4.709 4.340 -0.027 0.000 0.270 308 Q C -0.883 175.067 176.000 -0.083 0.000 1.043 308 Q CA -0.987 54.774 55.803 -0.070 0.000 0.794 308 Q CB 2.827 31.540 28.738 -0.041 0.000 1.281 308 Q HN 0.362 nan 8.270 nan 0.000 0.446 309 Q N 3.376 123.126 119.800 -0.083 0.000 2.441 309 Q HA 0.271 4.594 4.340 -0.027 0.000 0.234 309 Q C -1.212 174.774 176.000 -0.024 0.000 1.078 309 Q CA 0.183 55.947 55.803 -0.063 0.000 0.907 309 Q CB 0.071 28.769 28.738 -0.067 0.000 1.269 309 Q HN 0.671 nan 8.270 nan 0.000 0.502 310 L N 2.164 123.390 121.223 0.005 0.000 2.822 310 L HA 0.305 4.629 4.340 -0.027 0.000 0.153 310 L C 1.179 178.125 176.870 0.127 0.000 1.695 310 L CA -0.840 54.027 54.840 0.045 0.000 2.336 310 L CB -0.301 41.791 42.059 0.055 0.000 2.854 310 L HN 0.617 nan 8.230 nan 0.000 0.610 311 W N 0.925 122.205 121.300 -0.033 0.000 2.476 311 W HA -0.017 4.626 4.660 -0.028 0.000 0.319 311 W C 1.837 178.339 176.519 -0.028 0.000 1.132 311 W CA 1.006 58.335 57.345 -0.028 0.000 1.325 311 W CB -0.254 29.191 29.460 -0.025 0.000 1.215 311 W HN 0.186 nan 8.180 nan 0.000 0.460 312 K N 0.457 120.984 120.400 0.211 0.000 2.410 312 K HA 0.063 4.366 4.320 -0.027 0.000 0.200 312 K C -0.306 176.316 176.600 0.035 0.000 1.023 312 K CA 0.130 56.460 56.287 0.071 0.000 1.149 312 K CB 0.136 32.586 32.500 -0.084 0.000 0.859 312 K HN 0.241 nan 8.250 nan 0.000 0.514 313 E N -0.943 119.288 120.200 0.051 0.000 2.317 313 E HA 0.422 4.756 4.350 -0.027 0.000 0.270 313 E C -1.044 175.559 176.600 0.005 0.000 0.885 313 E CA -1.180 55.229 56.400 0.015 0.000 0.760 313 E CB 1.937 31.642 29.700 0.008 0.000 1.227 313 E HN -0.271 nan 8.360 nan 0.000 0.434 314 V N 2.065 121.966 119.914 -0.021 0.000 2.427 314 V HA 0.330 4.434 4.120 -0.027 0.000 0.286 314 V C -0.540 175.534 176.094 -0.033 0.000 1.034 314 V CA -0.739 61.531 62.300 -0.049 0.000 0.893 314 V CB 1.526 33.297 31.823 -0.087 0.000 0.982 314 V HN 0.565 nan 8.190 nan 0.000 0.452 315 V N 6.598 126.493 119.914 -0.032 0.000 2.409 315 V HA 0.507 4.611 4.120 -0.027 0.000 0.291 315 V C -0.219 175.868 176.094 -0.012 0.000 1.020 315 V CA -0.368 61.924 62.300 -0.013 0.000 0.848 315 V CB 1.726 33.545 31.823 -0.007 0.000 0.990 315 V HN 0.657 nan 8.190 nan 0.000 0.430 316 I N 3.954 124.530 120.570 0.009 0.000 2.378 316 I HA 0.468 4.621 4.170 -0.027 0.000 0.291 316 I C -0.005 176.143 176.117 0.051 0.000 0.992 316 I CA -0.195 61.124 61.300 0.032 0.000 1.154 316 I CB 2.146 40.172 38.000 0.043 0.000 1.315 316 I HN 0.500 nan 8.210 nan 0.000 0.448 317 T N 5.571 120.160 114.554 0.059 0.000 2.779 317 T HA 0.469 4.803 4.350 -0.027 0.000 0.280 317 T C -0.267 174.484 174.700 0.085 0.000 0.987 317 T CA -0.501 61.637 62.100 0.065 0.000 0.966 317 T CB 1.960 70.856 68.868 0.046 0.000 0.933 317 T HN 0.191 nan 8.240 nan 0.000 0.442 318 V N 3.349 123.317 119.914 0.090 0.000 2.378 318 V HA 0.524 4.628 4.120 -0.027 0.000 0.288 318 V C -0.225 175.922 176.094 0.088 0.000 1.016 318 V CA -0.664 61.699 62.300 0.104 0.000 0.840 318 V CB 1.491 33.380 31.823 0.110 0.000 0.994 318 V HN 0.981 nan 8.190 nan 0.000 0.431 319 S N 3.621 119.372 115.700 0.084 0.000 2.519 319 S HA 0.625 5.079 4.470 -0.027 0.000 0.309 319 S C -0.759 173.886 174.600 0.076 0.000 1.100 319 S CA -0.883 57.359 58.200 0.071 0.000 1.059 319 S CB 1.579 64.811 63.200 0.053 0.000 1.008 319 S HN 0.999 nan 8.310 nan 0.000 0.478 320 D N -0.153 120.294 120.400 0.079 0.000 2.350 320 D HA 0.522 5.146 4.640 -0.027 0.000 0.238 320 D C -0.493 175.850 176.300 0.071 0.000 0.989 320 D CA -0.804 53.245 54.000 0.081 0.000 0.921 320 D CB 0.834 41.691 40.800 0.096 0.000 1.297 320 D HN 0.343 nan 8.370 nan 0.000 0.490 321 D N -0.001 120.438 120.400 0.065 0.000 2.559 321 D HA 0.245 4.869 4.640 -0.027 0.000 0.234 321 D C 0.862 177.197 176.300 0.060 0.000 1.226 321 D CA -0.660 53.374 54.000 0.057 0.000 0.830 321 D CB 0.092 40.920 40.800 0.045 0.000 1.028 321 D HN 0.442 nan 8.370 nan 0.000 0.492 322 G N 0.275 109.118 108.800 0.072 0.000 2.624 322 G HA2 0.497 4.441 3.960 -0.027 0.000 0.217 322 G HA3 0.497 4.441 3.960 -0.027 0.000 0.217 322 G C -0.110 174.841 174.900 0.085 0.000 1.506 322 G CA -0.055 45.089 45.100 0.073 0.000 1.072 322 G HN 0.312 nan 8.290 nan 0.000 0.568 323 T N -2.930 111.679 114.554 0.093 0.000 2.876 323 T HA 0.529 4.863 4.350 -0.027 0.000 0.289 323 T C -1.020 173.771 174.700 0.152 0.000 1.014 323 T CA -0.658 61.510 62.100 0.112 0.000 0.986 323 T CB 1.820 70.732 68.868 0.074 0.000 1.021 323 T HN 0.297 nan 8.240 nan 0.000 0.458 324 F N 3.048 123.009 119.950 0.018 0.000 2.504 324 F HA 0.376 4.887 4.527 -0.027 0.000 0.369 324 F C 1.157 176.955 175.800 -0.003 0.000 1.082 324 F CA -0.748 57.255 58.000 0.005 0.000 1.216 324 F CB 0.858 39.858 39.000 0.002 0.000 1.108 324 F HN 0.522 nan 8.300 nan 0.000 0.554 325 K N 4.585 124.611 120.400 -0.623 0.000 2.372 325 K HA 0.246 4.549 4.320 -0.027 0.000 0.200 325 K C 0.677 176.884 176.600 -0.655 0.000 1.022 325 K CA 0.139 56.143 56.287 -0.471 0.000 1.125 325 K CB 0.406 32.730 32.500 -0.293 0.000 0.855 325 K HN 0.717 nan 8.250 nan 0.000 0.524 326 G N 0.876 108.910 108.800 -1.278 0.000 2.502 326 G HA2 0.249 4.193 3.960 -0.027 0.000 0.305 326 G HA3 0.249 4.193 3.960 -0.027 0.000 0.305 326 G C 0.028 174.819 174.900 -0.182 0.000 1.190 326 G CA -0.382 44.271 45.100 -0.744 0.000 0.933 326 G HN -0.101 nan 8.290 nan 0.000 0.503 327 E N -0.270 119.912 120.200 -0.030 0.000 2.620 327 E HA 0.299 4.633 4.350 -0.027 0.000 0.255 327 E C 1.809 178.508 176.600 0.165 0.000 1.346 327 E CA 0.329 56.765 56.400 0.060 0.000 1.013 327 E CB 0.111 29.834 29.700 0.037 0.000 1.131 327 E HN 0.620 nan 8.360 nan 0.000 0.608 328 E N 0.509 120.785 120.200 0.127 0.000 2.204 328 E HA -0.187 4.147 4.350 -0.027 0.000 0.195 328 E C 1.048 177.742 176.600 0.156 0.000 0.990 328 E CA 1.735 58.214 56.400 0.131 0.000 0.821 328 E CB -0.934 nan 29.700 nan 0.000 0.750 328 E HN 0.584 nan 8.360 nan 0.000 0.477 329 N N -0.831 117.961 118.700 0.152 0.000 2.535 329 N HA 0.185 4.909 4.740 -0.027 0.000 0.294 329 N C -0.286 175.356 175.510 0.220 0.000 1.408 329 N CA -0.121 53.037 53.050 0.181 0.000 0.927 329 N CB 0.993 39.550 38.487 0.118 0.000 1.276 329 N HN -0.015 nan 8.380 nan 0.000 0.505 330 S N 0.995 116.838 115.700 0.238 0.000 3.613 330 S HA 0.153 4.606 4.470 -0.027 0.000 0.220 330 S C -1.044 173.444 174.600 -0.187 0.000 1.261 330 S CA 0.227 58.494 58.200 0.111 0.000 1.143 330 S CB -0.833 62.430 63.200 0.104 0.000 1.315 330 S HN 0.409 nan 8.310 nan 0.000 0.450 336 G N 2.596 111.459 108.800 0.104 0.000 2.440 336 G HA2 -0.238 3.706 3.960 -0.027 0.000 0.218 336 G HA3 -0.238 3.706 3.960 -0.027 0.000 0.218 336 G C 1.386 176.337 174.900 0.085 0.000 1.154 336 G CA 0.901 46.049 45.100 0.079 0.000 0.767 336 G HN 0.498 nan 8.290 nan 0.000 0.552 337 L N -0.425 120.853 121.223 0.091 0.000 2.017 337 L HA 0.025 4.348 4.340 -0.027 0.000 0.208 337 L C 2.854 179.729 176.870 0.008 0.000 1.073 337 L CA 0.579 55.404 54.840 -0.025 0.000 0.745 337 L CB -0.383 41.486 42.059 -0.317 0.000 0.894 337 L HN 0.175 nan 8.230 nan 0.000 0.432 338 L N -0.407 120.786 121.223 -0.050 0.000 2.046 338 L HA -0.064 4.260 4.340 -0.027 0.000 0.208 338 L C 1.711 178.619 176.870 0.063 0.000 1.077 338 L CA 0.685 55.541 54.840 0.026 0.000 0.747 338 L CB -0.694 41.308 42.059 -0.095 0.000 0.896 338 L HN 0.294 nan 8.230 nan 0.000 0.432 342 E N 1.451 121.702 120.200 0.084 0.000 2.028 342 E HA -0.152 4.182 4.350 -0.027 0.000 0.191 342 E C 1.606 178.268 176.600 0.103 0.000 0.988 342 E CA 1.655 58.100 56.400 0.075 0.000 0.799 342 E CB 0.030 29.756 29.700 0.043 0.000 0.755 342 E HN 0.337 nan 8.360 nan 0.000 0.447 343 R N 0.738 121.290 120.500 0.086 0.000 2.120 343 R HA -0.093 4.231 4.340 -0.027 0.000 0.234 343 R C 2.401 178.824 176.300 0.205 0.000 1.123 343 R CA 0.970 57.144 56.100 0.125 0.000 0.975 343 R CB -0.638 29.705 30.300 0.072 0.000 0.866 343 R HN 0.168 nan 8.270 nan 0.000 0.446 344 L N 1.156 122.462 121.223 0.138 0.000 2.093 344 L HA -0.088 4.236 4.340 -0.027 0.000 0.208 344 L C 2.287 179.216 176.870 0.098 0.000 1.085 344 L CA 1.364 56.271 54.840 0.111 0.000 0.755 344 L CB -0.275 41.833 42.059 0.082 0.000 0.904 344 L HN 0.239 nan 8.230 nan 0.000 0.435 345 E N -0.538 119.726 120.200 0.107 0.000 2.216 345 E HA -0.199 4.135 4.350 -0.027 0.000 0.192 345 E C 1.974 178.642 176.600 0.113 0.000 0.988 345 E CA 0.736 57.184 56.400 0.080 0.000 0.834 345 E CB -0.036 29.702 29.700 0.063 0.000 0.772 345 E HN 0.427 nan 8.360 nan 0.000 0.479 346 F N 1.370 121.325 119.950 0.008 0.000 2.161 346 F HA -0.173 4.338 4.527 -0.026 0.000 0.300 346 F C 1.926 177.728 175.800 0.004 0.000 1.089 346 F CA 1.355 59.359 58.000 0.006 0.000 1.282 346 F CB 0.096 39.102 39.000 0.010 0.000 1.010 346 F HN -0.082 nan 8.300 nan 0.000 0.485 347 A N 0.129 122.895 122.820 -0.090 0.000 2.278 347 A HA 0.126 4.430 4.320 -0.027 0.000 0.212 347 A C 0.637 178.143 177.584 -0.131 0.000 1.213 347 A CA 0.540 52.456 52.037 -0.201 0.000 0.840 347 A CB -1.074 17.906 19.000 -0.034 0.000 0.866 347 A HN 0.698 nan 8.150 nan 0.000 0.489 348 N N -2.091 116.553 118.700 -0.093 0.000 2.776 348 N HA -0.157 4.567 4.740 -0.027 0.000 0.250 348 N C 0.551 176.039 175.510 -0.037 0.000 1.112 348 N CA 0.629 53.640 53.050 -0.065 0.000 0.733 348 N CB -1.259 37.175 38.487 -0.088 0.000 1.097 348 N HN 0.667 nan 8.380 nan 0.000 0.558 349 G N -1.062 107.731 108.800 -0.012 0.000 2.890 349 G HA2 0.828 4.772 3.960 -0.027 0.000 0.189 349 G HA3 0.828 4.772 3.960 -0.027 0.000 0.189 349 G C -0.343 174.565 174.900 0.014 0.000 1.342 349 G CA 0.327 45.428 45.100 0.002 0.000 1.026 349 G HN 0.658 nan 8.290 nan 0.000 0.579 350 S N -2.127 113.589 115.700 0.027 0.000 2.595 350 S HA 0.602 5.056 4.470 -0.027 0.000 0.270 350 S C -1.882 172.751 174.600 0.055 0.000 1.145 350 S CA -0.671 57.549 58.200 0.034 0.000 0.825 350 S CB 1.721 64.934 63.200 0.021 0.000 1.107 350 S HN 1.212 nan 8.310 nan 0.000 0.461 351 L N 1.705 122.968 121.223 0.067 0.000 2.408 351 L HA 0.660 4.984 4.340 -0.027 0.000 0.268 351 L C -1.171 175.769 176.870 0.118 0.000 0.986 351 L CA -0.111 54.788 54.840 0.097 0.000 0.820 351 L CB 2.012 44.139 42.059 0.113 0.000 1.303 351 L HN 1.068 nan 8.230 nan 0.000 0.411 352 H N 4.716 123.798 119.070 0.021 0.000 2.538 352 H HA 0.614 5.154 4.556 -0.027 0.000 0.353 352 H C -1.589 173.751 175.328 0.020 0.000 1.109 352 H CA -0.670 55.380 56.048 0.002 0.000 1.192 352 H CB 1.906 31.662 29.762 -0.010 0.000 1.555 352 H HN 0.576 nan 8.280 nan 0.000 0.518 353 I N 4.398 124.725 120.570 -0.404 0.000 2.436 353 I HA 0.135 4.289 4.170 -0.027 0.000 0.289 353 I C -0.030 175.808 176.117 -0.465 0.000 1.010 353 I CA -0.416 60.712 61.300 -0.287 0.000 1.098 353 I CB 1.660 39.570 38.000 -0.149 0.000 1.266 353 I HN 0.471 nan 8.210 nan 0.000 0.434 354 D N 4.355 124.609 120.400 -0.244 0.000 2.308 354 D HA 0.324 4.948 4.640 -0.027 0.000 0.242 354 D C -0.054 176.144 176.300 -0.170 0.000 1.059 354 D CA -0.207 53.699 54.000 -0.156 0.000 0.830 354 D CB 1.785 42.598 40.800 0.022 0.000 1.161 354 D HN 0.679 nan 8.370 nan 0.000 0.494 355 T N 0.179 114.609 114.554 -0.207 0.000 3.296 355 T HA 0.199 4.533 4.350 -0.027 0.000 0.285 355 T C 0.950 175.618 174.700 -0.052 0.000 1.014 355 T CA -0.465 61.506 62.100 -0.215 0.000 0.920 355 T CB 0.537 69.063 68.868 -0.570 0.000 1.143 355 T HN 0.388 nan 8.240 nan 0.000 0.522 356 E N 2.091 122.275 120.200 -0.027 0.000 2.051 356 E HA 0.012 4.345 4.350 -0.027 0.000 0.189 356 E C 0.765 177.380 176.600 0.026 0.000 0.979 356 E CA 0.511 56.915 56.400 0.006 0.000 0.803 356 E CB 0.221 29.925 29.700 0.007 0.000 0.761 356 E HN 0.619 nan 8.360 nan 0.000 0.451 357 N N -0.300 118.416 118.700 0.027 0.000 2.607 357 N HA 0.204 4.928 4.740 -0.027 0.000 0.271 357 N C -0.546 174.989 175.510 0.042 0.000 1.142 357 N CA 0.580 53.653 53.050 0.037 0.000 0.810 357 N CB 1.145 39.650 38.487 0.030 0.000 1.306 357 N HN 0.288 nan 8.380 nan 0.000 0.536 358 G N 1.530 110.366 108.800 0.060 0.000 2.796 358 G HA2 -0.197 3.747 3.960 -0.027 0.000 0.571 358 G HA3 -0.197 3.747 3.960 -0.027 0.000 0.571 358 G C -1.067 173.872 174.900 0.065 0.000 1.370 358 G CA -0.534 44.609 45.100 0.071 0.000 0.856 358 G HN 0.532 nan 8.290 nan 0.000 0.538 359 T N 1.441 116.043 114.554 0.079 0.000 2.758 359 T HA 0.598 4.932 4.350 -0.027 0.000 0.285 359 T C 0.075 174.795 174.700 0.034 0.000 0.981 359 T CA -0.361 61.763 62.100 0.040 0.000 0.965 359 T CB 1.318 70.265 68.868 0.131 0.000 0.927 359 T HN 0.604 nan 8.240 nan 0.000 0.448 360 K N 2.924 123.327 120.400 0.004 0.000 2.339 360 K HA 0.550 4.854 4.320 -0.027 0.000 0.264 360 K C -1.196 175.428 176.600 0.039 0.000 0.986 360 K CA -0.715 55.594 56.287 0.037 0.000 0.866 360 K CB 1.104 33.636 32.500 0.053 0.000 1.103 360 K HN 0.233 nan 8.250 nan 0.000 0.441 361 L N 2.365 123.625 121.223 0.062 0.000 2.296 361 L HA 0.459 4.783 4.340 -0.027 0.000 0.286 361 L C 0.133 177.059 176.870 0.094 0.000 1.023 361 L CA -0.058 54.827 54.840 0.075 0.000 0.812 361 L CB 1.779 43.884 42.059 0.077 0.000 1.223 361 L HN 0.620 nan 8.230 nan 0.000 0.421 365 I N 2.495 123.066 120.570 0.002 0.000 2.644 365 I HA 0.506 4.660 4.170 -0.027 0.000 0.291 365 I C -2.707 173.402 176.117 -0.014 0.000 1.180 365 I CA -2.426 58.873 61.300 -0.002 0.000 1.040 365 I CB 2.988 40.993 38.000 0.009 0.000 1.255 365 I HN 0.434 nan 8.210 nan 0.000 0.422 366 P HA 0.101 nan 4.420 nan 0.000 0.266 366 P C 0.049 177.336 177.300 -0.022 0.000 1.193 366 P CA 0.069 63.151 63.100 -0.029 0.000 0.770 366 P CB 0.506 32.178 31.700 -0.046 0.000 0.836 367 N N 1.005 119.696 118.700 -0.015 0.000 2.166 367 N HA -0.116 4.608 4.740 -0.027 0.000 0.186 367 N C -0.005 175.500 175.510 -0.009 0.000 1.019 367 N CA 1.323 54.368 53.050 -0.009 0.000 0.856 367 N CB -0.031 38.458 38.487 0.003 0.000 0.993 367 N HN 0.525 nan 8.380 nan 0.000 0.426 368 N N -1.126 117.563 118.700 -0.018 0.000 2.357 368 N HA 0.163 4.887 4.740 -0.027 0.000 0.284 368 N C -0.801 174.682 175.510 -0.045 0.000 1.236 368 N CA -0.459 52.577 53.050 -0.024 0.000 0.774 368 N CB 2.329 40.807 38.487 -0.015 0.000 1.534 368 N HN 0.033 nan 8.380 nan 0.000 0.478 369 S N 0.000 115.666 115.700 -0.057 0.000 2.498 369 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 369 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 369 S CB 0.000 63.166 63.200 -0.058 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517