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 3gie_1_B DATA FIRST_RESID 155 DATA SEQUENCE KERERLEEKL EDANERIAEL VKLEERQRIA RDLEDTLGQK LSLIGLKSDL DATA SEQUENCE ARKLIYKDPE QAARELKSVQ QTARTSLNEV RKIVSSMKXI RLKDELINIK DATA SEQUENCE QILEAADIMF IYEEEKWPEN ISLLNENILS MCLKEAVTNV VKHSQAKTCR DATA SEQUENCE VDIQQLWKEV VITVSDDGTF KGEENSFSKG HGLLGMRERL EFANGSLHID DATA SEQUENCE TENGTKLTMA IP 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 155 K HA 0.000 nan 4.320 nan 0.000 0.191 155 K C 0.000 176.600 176.600 -0.000 0.000 0.988 155 K CA 0.000 56.287 56.287 0.000 0.000 0.838 155 K CB 0.000 32.500 32.500 0.000 0.000 1.064 156 E N -0.149 120.051 120.200 -0.000 0.000 2.306 156 E HA -0.033 4.315 4.350 -0.003 0.000 0.201 156 E C 1.253 177.852 176.600 -0.001 0.000 0.874 156 E CA 0.270 56.669 56.400 -0.001 0.000 0.972 156 E CB 0.358 30.058 29.700 -0.001 0.000 0.957 156 E HN 0.166 nan 8.360 nan 0.000 0.492 157 R N 2.160 122.660 120.500 -0.001 0.000 2.193 157 R HA -0.167 4.171 4.340 -0.003 0.000 0.229 157 R C 1.821 178.121 176.300 -0.001 0.000 1.110 157 R CA 1.732 57.832 56.100 -0.001 0.000 0.988 157 R CB -1.006 29.294 30.300 -0.000 0.000 0.871 157 R HN 0.339 nan 8.270 nan 0.000 0.458 158 E N 1.605 121.805 120.200 -0.000 0.000 2.216 158 E HA -0.205 4.144 4.350 -0.003 0.000 0.192 158 E C 2.013 178.613 176.600 -0.001 0.000 0.988 158 E CA 0.657 57.057 56.400 -0.000 0.000 0.834 158 E CB -0.247 29.453 29.700 -0.000 0.000 0.772 158 E HN 0.511 nan 8.360 nan 0.000 0.479 159 R N 0.990 121.489 120.500 -0.001 0.000 2.073 159 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 159 R C 2.258 178.557 176.300 -0.002 0.000 1.134 159 R CA 1.341 57.440 56.100 -0.002 0.000 0.952 159 R CB -0.669 29.631 30.300 -0.001 0.000 0.850 159 R HN 0.228 nan 8.270 nan 0.000 0.433 160 L N 1.695 122.917 121.223 -0.002 0.000 2.137 160 L HA -0.174 4.165 4.340 -0.003 0.000 0.213 160 L C 1.826 178.694 176.870 -0.003 0.000 1.085 160 L CA 1.919 56.758 54.840 -0.003 0.000 0.760 160 L CB -0.361 41.696 42.059 -0.003 0.000 0.893 160 L HN 0.373 nan 8.230 nan 0.000 0.434 161 E N -1.138 119.061 120.200 -0.003 0.000 2.158 161 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 161 E C 1.941 178.539 176.600 -0.003 0.000 0.982 161 E CA 1.007 57.406 56.400 -0.003 0.000 0.823 161 E CB 0.036 29.735 29.700 -0.002 0.000 0.766 161 E HN 0.746 nan 8.360 nan 0.000 0.468 162 E N 0.859 121.057 120.200 -0.003 0.000 2.112 162 E HA -0.124 4.224 4.350 -0.003 0.000 0.190 162 E C 1.728 178.325 176.600 -0.004 0.000 0.979 162 E CA 0.599 56.997 56.400 -0.003 0.000 0.814 162 E CB 0.056 29.755 29.700 -0.003 0.000 0.762 162 E HN -0.104 nan 8.360 nan 0.000 0.460 163 K N 0.952 121.350 120.400 -0.004 0.000 2.031 163 K HA -0.036 4.282 4.320 -0.003 0.000 0.205 163 K C 2.178 178.775 176.600 -0.005 0.000 1.049 163 K CA 0.695 56.980 56.287 -0.004 0.000 0.939 163 K CB -0.705 31.793 32.500 -0.004 0.000 0.717 163 K HN 0.178 nan 8.250 nan 0.000 0.438 164 L N 1.556 122.775 121.223 -0.006 0.000 2.131 164 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 164 L C 2.175 179.040 176.870 -0.009 0.000 1.092 164 L CA 1.733 56.568 54.840 -0.007 0.000 0.759 164 L CB -0.164 41.891 42.059 -0.007 0.000 0.903 164 L HN 0.120 nan 8.230 nan 0.000 0.435 165 E N -0.363 119.832 120.200 -0.008 0.000 2.072 165 E HA -0.221 4.127 4.350 -0.003 0.000 0.190 165 E C 1.811 178.405 176.600 -0.010 0.000 0.982 165 E CA 1.108 57.502 56.400 -0.009 0.000 0.803 165 E CB -0.117 29.579 29.700 -0.007 0.000 0.755 165 E HN 0.524 nan 8.360 nan 0.000 0.453 166 D N 0.237 120.632 120.400 -0.008 0.000 2.133 166 D HA -0.183 4.455 4.640 -0.003 0.000 0.192 166 D C 1.748 178.042 176.300 -0.010 0.000 1.001 166 D CA 2.036 56.031 54.000 -0.008 0.000 0.844 166 D CB -0.158 40.638 40.800 -0.006 0.000 0.944 166 D HN 0.199 nan 8.370 nan 0.000 0.447 167 A N -0.073 122.741 122.820 -0.010 0.000 1.933 167 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 167 A C 1.994 179.568 177.584 -0.016 0.000 1.175 167 A CA 1.382 53.412 52.037 -0.011 0.000 0.628 167 A CB -0.454 18.541 19.000 -0.009 0.000 0.814 167 A HN 0.182 nan 8.150 nan 0.000 0.444 168 N N -0.739 117.950 118.700 -0.018 0.000 2.461 168 N HA 0.007 4.745 4.740 -0.003 0.000 0.188 168 N C 1.379 176.870 175.510 -0.031 0.000 1.134 168 N CA 0.688 53.723 53.050 -0.026 0.000 0.878 168 N CB 0.044 38.517 38.487 -0.023 0.000 0.972 168 N HN 0.715 nan 8.380 nan 0.000 0.456 169 E N -0.205 119.980 120.200 -0.025 0.000 2.162 169 E HA 0.120 4.468 4.350 -0.003 0.000 0.193 169 E C 1.630 178.214 176.600 -0.026 0.000 0.953 169 E CA 0.087 56.471 56.400 -0.026 0.000 0.849 169 E CB 0.379 30.068 29.700 -0.019 0.000 0.810 169 E HN 0.195 nan 8.360 nan 0.000 0.470 170 R N 0.640 121.128 120.500 -0.020 0.000 2.083 170 R HA -0.133 4.206 4.340 -0.003 0.000 0.237 170 R C 2.366 178.654 176.300 -0.020 0.000 1.137 170 R CA 1.320 57.411 56.100 -0.016 0.000 0.951 170 R CB -0.453 29.840 30.300 -0.011 0.000 0.851 170 R HN 0.213 nan 8.270 nan 0.000 0.434 171 I N 0.963 121.517 120.570 -0.026 0.000 2.118 171 I HA -0.357 3.812 4.170 -0.003 0.000 0.241 171 I C 2.659 178.745 176.117 -0.051 0.000 1.070 171 I CA 1.569 62.849 61.300 -0.033 0.000 1.327 171 I CB -0.539 37.436 38.000 -0.041 0.000 1.034 171 I HN 0.283 nan 8.210 nan 0.000 0.405 172 A N 0.459 123.238 122.820 -0.069 0.000 1.884 172 A HA -0.296 4.022 4.320 -0.003 0.000 0.219 172 A C 2.136 179.687 177.584 -0.056 0.000 1.197 172 A CA 2.271 54.256 52.037 -0.087 0.000 0.637 172 A CB -0.808 18.145 19.000 -0.078 0.000 0.827 172 A HN 0.548 nan 8.150 nan 0.000 0.450 173 E N -0.495 119.685 120.200 -0.033 0.000 2.072 173 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 173 E C 1.652 178.249 176.600 -0.005 0.000 0.985 173 E CA 1.113 57.502 56.400 -0.017 0.000 0.801 173 E CB -0.272 29.421 29.700 -0.012 0.000 0.750 173 E HN 0.593 nan 8.360 nan 0.000 0.452 174 L N 0.776 121.997 121.223 -0.003 0.000 2.610 174 L HA -0.066 4.272 4.340 -0.003 0.000 0.232 174 L C 1.604 178.490 176.870 0.026 0.000 1.149 174 L CA 0.135 54.981 54.840 0.010 0.000 0.872 174 L CB 0.272 42.336 42.059 0.009 0.000 0.992 174 L HN 0.028 nan 8.230 nan 0.000 0.447 175 V N -2.480 117.448 119.914 0.023 0.000 3.048 175 V HA -0.010 4.108 4.120 -0.003 0.000 0.241 175 V C 2.123 178.261 176.094 0.074 0.000 1.129 175 V CA 0.234 62.577 62.300 0.071 0.000 1.128 175 V CB -0.273 31.597 31.823 0.078 0.000 0.849 175 V HN 0.275 nan 8.190 nan 0.000 0.475 176 K N 0.646 121.062 120.400 0.026 0.000 2.160 176 K HA -0.200 4.119 4.320 -0.003 0.000 0.206 176 K C 2.031 178.654 176.600 0.039 0.000 1.047 176 K CA 1.401 57.706 56.287 0.030 0.000 0.930 176 K CB -0.364 32.139 32.500 0.005 0.000 0.720 176 K HN 0.277 nan 8.250 nan 0.000 0.450 177 L N 1.690 122.933 121.223 0.034 0.000 2.217 177 L HA -0.073 4.265 4.340 -0.003 0.000 0.211 177 L C 2.222 179.115 176.870 0.039 0.000 1.107 177 L CA 1.452 56.310 54.840 0.031 0.000 0.783 177 L CB -0.307 41.766 42.059 0.023 0.000 0.919 177 L HN 0.151 nan 8.230 nan 0.000 0.442 178 E N -0.465 119.769 120.200 0.057 0.000 2.023 178 E HA -0.304 4.044 4.350 -0.003 0.000 0.196 178 E C 2.040 178.672 176.600 0.052 0.000 1.003 178 E CA 1.700 58.136 56.400 0.059 0.000 0.809 178 E CB -0.089 29.668 29.700 0.094 0.000 0.755 178 E HN 0.565 nan 8.360 nan 0.000 0.449 179 E N 0.241 120.482 120.200 0.069 0.000 2.035 179 E HA -0.297 4.051 4.350 -0.003 0.000 0.204 179 E C 2.161 178.783 176.600 0.036 0.000 1.025 179 E CA 1.654 58.088 56.400 0.057 0.000 0.835 179 E CB 0.007 29.748 29.700 0.068 0.000 0.764 179 E HN 0.152 nan 8.360 nan 0.000 0.457 180 R N 0.128 120.648 120.500 0.033 0.000 2.171 180 R HA -0.259 4.079 4.340 -0.003 0.000 0.232 180 R C 2.683 178.994 176.300 0.019 0.000 1.116 180 R CA 2.383 58.496 56.100 0.023 0.000 0.901 180 R CB -0.652 29.660 30.300 0.020 0.000 0.850 180 R HN 0.336 nan 8.270 nan 0.000 0.431 181 Q N -0.167 119.644 119.800 0.019 0.000 2.112 181 Q HA -0.211 4.128 4.340 -0.003 0.000 0.206 181 Q C 2.311 178.319 176.000 0.014 0.000 0.987 181 Q CA 1.588 57.401 55.803 0.015 0.000 0.858 181 Q CB -0.171 28.577 28.738 0.015 0.000 0.905 181 Q HN 0.277 nan 8.270 nan 0.000 0.420 182 R N 0.626 121.135 120.500 0.015 0.000 2.092 182 R HA -0.130 4.209 4.340 -0.003 0.000 0.231 182 R C 1.975 178.282 176.300 0.010 0.000 1.119 182 R CA 1.117 57.224 56.100 0.011 0.000 0.970 182 R CB -0.151 30.155 30.300 0.010 0.000 0.864 182 R HN 0.289 nan 8.270 nan 0.000 0.440 183 I N 0.821 121.398 120.570 0.013 0.000 2.202 183 I HA -0.180 3.989 4.170 -0.003 0.000 0.242 183 I C 2.540 178.663 176.117 0.010 0.000 1.091 183 I CA 1.211 62.519 61.300 0.012 0.000 1.368 183 I CB -0.421 37.588 38.000 0.015 0.000 1.058 183 I HN 0.250 nan 8.210 nan 0.000 0.410 184 A N 0.506 123.332 122.820 0.010 0.000 2.019 184 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 184 A C 2.274 179.862 177.584 0.007 0.000 1.164 184 A CA 1.456 53.498 52.037 0.009 0.000 0.644 184 A CB -0.443 18.563 19.000 0.009 0.000 0.805 184 A HN 0.245 nan 8.150 nan 0.000 0.449 185 R N 0.653 121.158 120.500 0.007 0.000 2.062 185 R HA -0.098 4.241 4.340 -0.003 0.000 0.231 185 R C 1.433 177.736 176.300 0.005 0.000 1.136 185 R CA 2.013 58.116 56.100 0.006 0.000 0.948 185 R CB -0.692 29.612 30.300 0.006 0.000 0.845 185 R HN 0.477 nan 8.270 nan 0.000 0.430 186 D N 0.277 120.680 120.400 0.005 0.000 2.103 186 D HA -0.187 4.451 4.640 -0.003 0.000 0.190 186 D C 1.987 178.290 176.300 0.004 0.000 0.997 186 D CA 1.528 55.531 54.000 0.005 0.000 0.833 186 D CB -0.465 40.338 40.800 0.005 0.000 0.961 186 D HN 0.179 nan 8.370 nan 0.000 0.447 187 L N 0.727 121.953 121.223 0.005 0.000 1.941 187 L HA -0.252 4.086 4.340 -0.003 0.000 0.224 187 L C 2.489 179.361 176.870 0.004 0.000 1.081 187 L CA 1.665 56.508 54.840 0.005 0.000 0.784 187 L CB -0.585 41.477 42.059 0.006 0.000 0.894 187 L HN 0.061 nan 8.230 nan 0.000 0.436 188 E N -0.377 119.826 120.200 0.004 0.000 2.196 188 E HA -0.328 4.020 4.350 -0.003 0.000 0.222 188 E C 1.588 178.190 176.600 0.003 0.000 1.072 188 E CA 2.269 58.671 56.400 0.004 0.000 0.902 188 E CB 0.012 29.714 29.700 0.004 0.000 0.780 188 E HN 0.477 nan 8.360 nan 0.000 0.467 189 D N -1.340 119.062 120.400 0.003 0.000 2.119 189 D HA -0.044 4.594 4.640 -0.003 0.000 0.231 189 D C 2.001 178.302 176.300 0.002 0.000 0.999 189 D CA 1.645 55.647 54.000 0.003 0.000 0.915 189 D CB -0.910 39.892 40.800 0.003 0.000 1.017 189 D HN 0.085 nan 8.370 nan 0.000 0.437 190 T N 1.556 116.111 114.554 0.002 0.000 2.570 190 T HA -0.212 4.136 4.350 -0.003 0.000 0.266 190 T C 2.112 176.813 174.700 0.002 0.000 1.071 190 T CA 1.272 63.373 62.100 0.002 0.000 1.172 190 T CB -0.742 68.127 68.868 0.002 0.000 0.864 190 T HN 0.004 nan 8.240 nan 0.000 0.421 191 L N 0.700 121.924 121.223 0.002 0.000 1.976 191 L HA 0.058 4.397 4.340 -0.003 0.000 0.209 191 L C 2.829 179.700 176.870 0.002 0.000 1.071 191 L CA 2.044 56.886 54.840 0.002 0.000 0.746 191 L CB -1.037 41.024 42.059 0.003 0.000 0.890 191 L HN 0.398 nan 8.230 nan 0.000 0.432 192 G N -1.514 107.287 108.800 0.002 0.000 2.442 192 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.219 192 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.219 192 G C 1.457 176.358 174.900 0.002 0.000 1.141 192 G CA 0.848 45.949 45.100 0.002 0.000 0.763 192 G HN 0.556 nan 8.290 nan 0.000 0.554 193 Q N 0.430 120.230 119.800 0.001 0.000 2.119 193 Q HA -0.082 4.256 4.340 -0.003 0.000 0.201 193 Q C 2.340 178.340 176.000 0.000 0.000 0.972 193 Q CA 1.384 57.188 55.803 0.001 0.000 0.847 193 Q CB -0.253 28.486 28.738 0.001 0.000 0.903 193 Q HN 0.438 nan 8.270 nan 0.000 0.433 194 K N 0.298 120.699 120.400 0.000 0.000 2.057 194 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 194 K C 2.247 178.847 176.600 -0.000 0.000 1.049 194 K CA 1.440 57.727 56.287 -0.000 0.000 0.931 194 K CB -0.108 32.392 32.500 -0.000 0.000 0.714 194 K HN 0.252 nan 8.250 nan 0.000 0.440 195 L N 0.605 121.828 121.223 0.000 0.000 2.141 195 L HA -0.153 4.186 4.340 -0.003 0.000 0.209 195 L C 2.348 179.218 176.870 0.000 0.000 1.094 195 L CA 0.889 55.728 54.840 0.000 0.000 0.763 195 L CB -0.335 41.724 42.059 0.001 0.000 0.908 195 L HN 0.098 nan 8.230 nan 0.000 0.437 196 S N 0.319 116.020 115.700 0.000 0.000 2.356 196 S HA -0.192 4.276 4.470 -0.003 0.000 0.223 196 S C 1.887 176.487 174.600 -0.000 0.000 1.032 196 S CA 1.223 59.423 58.200 0.000 0.000 1.005 196 S CB -0.468 62.733 63.200 0.001 0.000 0.867 196 S HN 0.235 nan 8.310 nan 0.000 0.449 197 L N 1.947 123.170 121.223 -0.001 0.000 2.043 197 L HA -0.088 4.250 4.340 -0.003 0.000 0.212 197 L C 1.963 178.832 176.870 -0.002 0.000 1.075 197 L CA 1.550 56.389 54.840 -0.001 0.000 0.752 197 L CB -0.706 41.352 42.059 -0.001 0.000 0.891 197 L HN 0.292 nan 8.230 nan 0.000 0.432 198 I N -0.858 119.710 120.570 -0.002 0.000 2.179 198 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 198 I C 2.466 178.581 176.117 -0.003 0.000 1.088 198 I CA 1.425 62.723 61.300 -0.003 0.000 1.357 198 I CB -0.967 37.032 38.000 -0.003 0.000 1.051 198 I HN 0.420 nan 8.210 nan 0.000 0.409 199 G N 0.839 109.638 108.800 -0.002 0.000 2.446 199 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.217 199 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.217 199 G C 1.674 176.573 174.900 -0.001 0.000 1.168 199 G CA 0.714 45.813 45.100 -0.001 0.000 0.771 199 G HN 0.286 nan 8.290 nan 0.000 0.551 200 L N -0.262 120.961 121.223 -0.001 0.000 2.056 200 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 200 L C 2.928 179.797 176.870 -0.002 0.000 1.078 200 L CA 1.202 56.041 54.840 -0.001 0.000 0.749 200 L CB -0.315 41.744 42.059 -0.000 0.000 0.901 200 L HN 0.154 nan 8.230 nan 0.000 0.433 201 K N -0.079 120.319 120.400 -0.004 0.000 2.148 201 K HA -0.102 4.216 4.320 -0.003 0.000 0.204 201 K C 2.316 178.911 176.600 -0.009 0.000 1.050 201 K CA 1.549 57.832 56.287 -0.006 0.000 0.942 201 K CB -0.024 32.472 32.500 -0.006 0.000 0.724 201 K HN 0.376 nan 8.250 nan 0.000 0.446 202 S N 0.525 116.220 115.700 -0.008 0.000 2.446 202 S HA -0.109 4.360 4.470 -0.003 0.000 0.225 202 S C 1.649 176.242 174.600 -0.010 0.000 1.016 202 S CA 1.068 59.261 58.200 -0.012 0.000 0.943 202 S CB -0.003 63.191 63.200 -0.010 0.000 0.786 202 S HN 0.172 nan 8.310 nan 0.000 0.508 203 D N 1.449 121.846 120.400 -0.005 0.000 2.144 203 D HA -0.044 4.594 4.640 -0.003 0.000 0.200 203 D C 1.789 178.088 176.300 -0.002 0.000 0.978 203 D CA 0.816 54.815 54.000 -0.001 0.000 0.833 203 D CB -0.378 40.423 40.800 0.002 0.000 0.961 203 D HN 0.350 nan 8.370 nan 0.000 0.470 204 L N 0.550 121.771 121.223 -0.004 0.000 2.005 204 L HA 0.039 4.377 4.340 -0.003 0.000 0.207 204 L C 2.215 179.078 176.870 -0.011 0.000 1.072 204 L CA 2.221 57.059 54.840 -0.004 0.000 0.744 204 L CB -1.060 40.996 42.059 -0.004 0.000 0.895 204 L HN 0.036 nan 8.230 nan 0.000 0.433 205 A N -0.550 122.259 122.820 -0.019 0.000 1.940 205 A HA -0.255 4.063 4.320 -0.003 0.000 0.219 205 A C 2.530 180.084 177.584 -0.049 0.000 1.176 205 A CA 1.846 53.864 52.037 -0.033 0.000 0.631 205 A CB -0.710 18.270 19.000 -0.034 0.000 0.814 205 A HN 0.502 nan 8.150 nan 0.000 0.446 206 R N -0.203 120.274 120.500 -0.038 0.000 2.096 206 R HA -0.113 4.226 4.340 -0.003 0.000 0.235 206 R C 1.929 178.212 176.300 -0.027 0.000 1.127 206 R CA 1.647 57.721 56.100 -0.044 0.000 0.968 206 R CB -0.187 30.104 30.300 -0.016 0.000 0.861 206 R HN 0.560 nan 8.270 nan 0.000 0.440 207 K N 0.034 120.434 120.400 -0.000 0.000 2.211 207 K HA -0.075 4.243 4.320 -0.003 0.000 0.203 207 K C 2.011 178.627 176.600 0.027 0.000 1.050 207 K CA 0.905 57.210 56.287 0.031 0.000 0.945 207 K CB 0.058 32.574 32.500 0.027 0.000 0.732 207 K HN 0.197 nan 8.250 nan 0.000 0.451 208 L N 0.591 121.806 121.223 -0.013 0.000 2.209 208 L HA -0.038 4.300 4.340 -0.003 0.000 0.207 208 L C 2.118 178.952 176.870 -0.059 0.000 1.094 208 L CA 0.343 55.172 54.840 -0.017 0.000 0.790 208 L CB -0.337 41.709 42.059 -0.023 0.000 0.932 208 L HN 0.103 nan 8.230 nan 0.000 0.447 209 I N -0.334 120.141 120.570 -0.158 0.000 2.322 209 I HA -0.480 3.689 4.170 -0.003 0.000 0.235 209 I C 2.482 178.442 176.117 -0.262 0.000 0.967 209 I CA 2.193 63.307 61.300 -0.310 0.000 1.260 209 I CB -0.449 37.175 38.000 -0.626 0.000 0.968 209 I HN 0.192 nan 8.210 nan 0.000 0.398 210 Y N 0.480 120.780 120.300 -0.000 0.000 2.184 210 Y HA -0.151 4.400 4.550 0.000 0.000 0.290 210 Y C 2.520 178.420 175.900 -0.000 0.000 1.129 210 Y CA 1.241 59.341 58.100 -0.000 0.000 1.144 210 Y CB -0.429 38.031 38.460 -0.000 0.000 0.995 210 Y HN 0.161 nan 8.280 nan 0.000 0.513 211 K N -1.076 119.408 120.400 0.140 0.000 2.099 211 K HA -0.014 4.304 4.320 -0.003 0.000 0.203 211 K C -0.031 176.593 176.600 0.041 0.000 1.047 211 K CA 1.039 57.375 56.287 0.082 0.000 0.963 211 K CB 0.061 32.604 32.500 0.071 0.000 0.759 211 K HN 0.021 nan 8.250 nan 0.000 0.451 212 D N 1.367 121.781 120.400 0.023 0.000 2.460 212 D HA 0.178 4.816 4.640 -0.003 0.000 0.268 212 D C -2.172 174.121 176.300 -0.011 0.000 1.153 212 D CA -2.371 51.633 54.000 0.007 0.000 0.929 212 D CB 1.399 42.202 40.800 0.006 0.000 1.015 212 D HN -0.123 nan 8.370 nan 0.000 0.502 213 P HA -0.008 nan 4.420 nan 0.000 0.221 213 P C 1.239 178.523 177.300 -0.027 0.000 1.155 213 P CA 0.408 63.487 63.100 -0.035 0.000 0.812 213 P CB 0.572 32.254 31.700 -0.030 0.000 0.801 214 E N -0.057 120.134 120.200 -0.015 0.000 2.209 214 E HA -0.264 4.085 4.350 -0.003 0.000 0.196 214 E C 2.029 178.620 176.600 -0.014 0.000 0.993 214 E CA 0.995 57.387 56.400 -0.013 0.000 0.819 214 E CB -0.012 29.683 29.700 -0.007 0.000 0.745 214 E HN 0.067 nan 8.360 nan 0.000 0.477 215 Q N -0.554 119.238 119.800 -0.015 0.000 2.373 215 Q HA 0.152 4.490 4.340 -0.003 0.000 0.210 215 Q C 1.698 177.687 176.000 -0.020 0.000 0.913 215 Q CA 0.962 56.757 55.803 -0.014 0.000 0.911 215 Q CB 0.012 28.745 28.738 -0.009 0.000 1.040 215 Q HN 0.255 nan 8.270 nan 0.000 0.521 216 A N 0.704 123.506 122.820 -0.029 0.000 1.908 216 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 216 A C 2.253 179.816 177.584 -0.035 0.000 1.181 216 A CA 1.775 53.789 52.037 -0.039 0.000 0.627 216 A CB -1.127 17.835 19.000 -0.063 0.000 0.818 216 A HN 0.517 nan 8.150 nan 0.000 0.445 217 A N -0.830 121.971 122.820 -0.032 0.000 2.067 217 A HA -0.096 4.223 4.320 -0.003 0.000 0.219 217 A C 2.227 179.799 177.584 -0.020 0.000 1.158 217 A CA 1.341 53.362 52.037 -0.027 0.000 0.661 217 A CB -0.370 18.616 19.000 -0.024 0.000 0.801 217 A HN 0.555 nan 8.150 nan 0.000 0.452 218 R N -0.647 119.842 120.500 -0.017 0.000 2.062 218 R HA -0.048 4.290 4.340 -0.003 0.000 0.226 218 R C 1.923 178.216 176.300 -0.013 0.000 1.125 218 R CA 1.055 57.147 56.100 -0.013 0.000 0.966 218 R CB -0.238 30.055 30.300 -0.011 0.000 0.861 218 R HN 0.409 nan 8.270 nan 0.000 0.433 219 E N 0.912 121.103 120.200 -0.014 0.000 2.147 219 E HA -0.215 4.134 4.350 -0.003 0.000 0.199 219 E C 1.908 178.499 176.600 -0.014 0.000 1.005 219 E CA 1.140 57.532 56.400 -0.013 0.000 0.810 219 E CB -0.167 29.524 29.700 -0.015 0.000 0.736 219 E HN 0.137 nan 8.360 nan 0.000 0.460 220 L N 0.980 122.193 121.223 -0.018 0.000 2.179 220 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 220 L C 2.263 179.125 176.870 -0.014 0.000 1.096 220 L CA 1.327 56.156 54.840 -0.018 0.000 0.779 220 L CB -0.556 41.489 42.059 -0.023 0.000 0.922 220 L HN 0.025 nan 8.230 nan 0.000 0.443 221 K N -1.244 119.148 120.400 -0.013 0.000 2.103 221 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 221 K C 2.408 179.002 176.600 -0.009 0.000 1.048 221 K CA 1.552 57.832 56.287 -0.011 0.000 0.930 221 K CB -0.063 32.431 32.500 -0.010 0.000 0.716 221 K HN 0.221 nan 8.250 nan 0.000 0.444 222 S N -0.032 115.663 115.700 -0.009 0.000 2.368 222 S HA -0.096 4.372 4.470 -0.003 0.000 0.224 222 S C 1.869 176.465 174.600 -0.007 0.000 1.029 222 S CA 1.184 59.380 58.200 -0.008 0.000 0.988 222 S CB -0.102 63.094 63.200 -0.007 0.000 0.838 222 S HN 0.171 nan 8.310 nan 0.000 0.462 223 V N 1.546 121.455 119.914 -0.008 0.000 2.343 223 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 223 V C 2.596 178.686 176.094 -0.007 0.000 1.051 223 V CA 2.219 64.514 62.300 -0.008 0.000 1.036 223 V CB -0.866 30.951 31.823 -0.010 0.000 0.654 223 V HN 0.530 nan 8.190 nan 0.000 0.451 224 Q N -0.358 119.437 119.800 -0.008 0.000 2.030 224 Q HA -0.264 4.074 4.340 -0.003 0.000 0.204 224 Q C 2.438 178.435 176.000 -0.006 0.000 0.986 224 Q CA 2.139 57.938 55.803 -0.007 0.000 0.843 224 Q CB -0.133 28.601 28.738 -0.008 0.000 0.904 224 Q HN 0.693 nan 8.270 nan 0.000 0.420 225 Q N -1.086 118.711 119.800 -0.006 0.000 2.224 225 Q HA -0.110 4.228 4.340 -0.003 0.000 0.203 225 Q C 1.891 177.889 176.000 -0.004 0.000 0.970 225 Q CA 1.585 57.385 55.803 -0.005 0.000 0.865 225 Q CB 0.015 28.750 28.738 -0.005 0.000 0.922 225 Q HN 0.371 nan 8.270 nan 0.000 0.445 226 T N 0.958 115.509 114.554 -0.004 0.000 2.985 226 T HA 0.029 4.377 4.350 -0.003 0.000 0.266 226 T C 1.936 176.635 174.700 -0.003 0.000 1.076 226 T CA 0.885 62.983 62.100 -0.003 0.000 1.135 226 T CB -0.032 68.834 68.868 -0.003 0.000 0.890 226 T HN 0.368 nan 8.240 nan 0.000 0.480 227 A N 1.962 124.780 122.820 -0.003 0.000 1.898 227 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 227 A C 2.375 179.958 177.584 -0.002 0.000 1.181 227 A CA 0.881 52.916 52.037 -0.003 0.000 0.620 227 A CB -0.355 18.643 19.000 -0.003 0.000 0.819 227 A HN 0.150 nan 8.150 nan 0.000 0.442 228 R N 0.047 120.545 120.500 -0.003 0.000 2.127 228 R HA -0.164 4.174 4.340 -0.003 0.000 0.228 228 R C 2.572 178.871 176.300 -0.002 0.000 1.125 228 R CA 2.480 58.579 56.100 -0.002 0.000 0.904 228 R CB -1.627 28.671 30.300 -0.003 0.000 0.831 228 R HN 0.709 nan 8.270 nan 0.000 0.431 229 T N -0.958 113.595 114.554 -0.002 0.000 2.714 229 T HA -0.166 4.182 4.350 -0.003 0.000 0.268 229 T C 2.150 176.850 174.700 -0.001 0.000 1.036 229 T CA 2.137 64.236 62.100 -0.001 0.000 1.148 229 T CB -0.434 68.433 68.868 -0.002 0.000 0.856 229 T HN 0.156 nan 8.240 nan 0.000 0.462 230 S N 1.438 117.138 115.700 -0.001 0.000 2.368 230 S HA 0.073 4.541 4.470 -0.003 0.000 0.224 230 S C 1.836 176.436 174.600 0.000 0.000 1.029 230 S CA 0.950 59.150 58.200 0.000 0.000 0.988 230 S CB -0.542 62.657 63.200 -0.000 0.000 0.838 230 S HN 0.361 nan 8.310 nan 0.000 0.462 231 L N 2.682 123.905 121.223 -0.000 0.000 2.093 231 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 231 L C 1.585 178.455 176.870 0.001 0.000 1.085 231 L CA 1.524 56.364 54.840 0.000 0.000 0.755 231 L CB -0.704 41.354 42.059 -0.000 0.000 0.904 231 L HN 0.155 nan 8.230 nan 0.000 0.435 232 N N -0.489 118.212 118.700 0.000 0.000 2.244 232 N HA -0.181 4.557 4.740 -0.003 0.000 0.183 232 N C 1.770 177.281 175.510 0.001 0.000 1.016 232 N CA 0.963 54.013 53.050 0.000 0.000 0.866 232 N CB -0.147 38.340 38.487 -0.000 0.000 0.980 232 N HN 0.347 nan 8.380 nan 0.000 0.430 233 E N 0.999 121.200 120.200 0.001 0.000 2.072 233 E HA -0.021 4.327 4.350 -0.003 0.000 0.191 233 E C 1.895 178.497 176.600 0.003 0.000 0.985 233 E CA 0.404 56.805 56.400 0.002 0.000 0.801 233 E CB -0.226 29.475 29.700 0.002 0.000 0.750 233 E HN 0.020 nan 8.360 nan 0.000 0.452 234 V N 1.480 121.395 119.914 0.003 0.000 2.295 234 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 234 V C 2.322 178.418 176.094 0.004 0.000 1.049 234 V CA 2.092 64.394 62.300 0.003 0.000 1.024 234 V CB -0.491 31.333 31.823 0.003 0.000 0.648 234 V HN 0.248 nan 8.190 nan 0.000 0.447 235 R N 0.268 120.770 120.500 0.003 0.000 2.148 235 R HA -0.089 4.249 4.340 -0.003 0.000 0.227 235 R C 2.185 178.487 176.300 0.004 0.000 1.103 235 R CA 0.743 56.844 56.100 0.003 0.000 0.983 235 R CB -0.608 29.694 30.300 0.002 0.000 0.874 235 R HN 0.396 nan 8.270 nan 0.000 0.451 236 K N 1.832 122.234 120.400 0.003 0.000 2.025 236 K HA -0.035 4.283 4.320 -0.003 0.000 0.207 236 K C 2.005 178.608 176.600 0.005 0.000 1.049 236 K CA 1.018 57.307 56.287 0.004 0.000 0.933 236 K CB -0.264 32.238 32.500 0.003 0.000 0.714 236 K HN 0.112 nan 8.250 nan 0.000 0.438 237 I N 0.869 121.443 120.570 0.005 0.000 2.058 237 I HA -0.313 3.855 4.170 -0.003 0.000 0.235 237 I C 2.426 178.548 176.117 0.008 0.000 1.053 237 I CA 1.284 62.588 61.300 0.007 0.000 1.313 237 I CB -0.609 37.395 38.000 0.007 0.000 1.039 237 I HN -0.079 nan 8.210 nan 0.000 0.396 238 V N 0.903 120.822 119.914 0.008 0.000 2.257 238 V HA -0.422 3.696 4.120 -0.003 0.000 0.257 238 V C 2.585 178.685 176.094 0.010 0.000 1.077 238 V CA 2.631 64.937 62.300 0.009 0.000 1.063 238 V CB -0.818 31.009 31.823 0.007 0.000 0.664 238 V HN 0.442 nan 8.190 nan 0.000 0.450 239 S N -0.756 114.949 115.700 0.009 0.000 2.356 239 S HA -0.184 4.284 4.470 -0.003 0.000 0.223 239 S C 1.908 176.515 174.600 0.011 0.000 1.032 239 S CA 1.575 59.780 58.200 0.009 0.000 1.005 239 S CB -0.376 62.828 63.200 0.007 0.000 0.867 239 S HN 0.590 nan 8.310 nan 0.000 0.449 240 S N 0.702 116.407 115.700 0.010 0.000 2.626 240 S HA 0.120 4.589 4.470 -0.003 0.000 0.245 240 S C 1.118 175.727 174.600 0.016 0.000 0.973 240 S CA 0.719 58.925 58.200 0.011 0.000 0.959 240 S CB -0.301 62.904 63.200 0.008 0.000 0.762 240 S HN 0.424 nan 8.310 nan 0.000 0.539 241 M N -0.834 118.776 119.600 0.017 0.000 2.289 241 M HA 0.236 4.714 4.480 -0.003 0.000 0.335 241 M C 0.068 176.380 176.300 0.021 0.000 0.961 241 M CA 0.240 55.553 55.300 0.020 0.000 1.018 241 M CB 0.760 33.371 32.600 0.018 0.000 1.678 241 M HN -0.022 nan 8.290 nan 0.000 0.589 245 R N 1.074 121.601 120.500 0.044 0.000 2.623 245 R HA 0.144 4.482 4.340 -0.003 0.000 0.271 245 R C 0.560 176.911 176.300 0.084 0.000 1.043 245 R CA 0.121 56.261 56.100 0.067 0.000 1.083 245 R CB -0.054 30.280 30.300 0.058 0.000 0.974 245 R HN 0.487 nan 8.270 nan 0.000 0.436 246 L N 4.306 125.609 121.223 0.132 0.000 2.034 246 L HA -0.030 4.308 4.340 -0.003 0.000 0.203 246 L C 1.860 178.868 176.870 0.231 0.000 1.074 246 L CA 1.891 56.824 54.840 0.155 0.000 0.748 246 L CB -0.666 41.482 42.059 0.149 0.000 0.905 246 L HN 0.803 nan 8.230 nan 0.000 0.439 247 K N -1.137 119.479 120.400 0.360 0.000 2.442 247 K HA -0.195 4.124 4.320 -0.003 0.000 0.199 247 K C 1.064 177.720 176.600 0.094 0.000 1.044 247 K CA 1.757 58.202 56.287 0.262 0.000 0.941 247 K CB -0.239 32.304 32.500 0.073 0.000 0.759 247 K HN 0.341 nan 8.250 nan 0.000 0.472 248 D N 1.155 121.601 120.400 0.077 0.000 2.149 248 D HA -0.106 4.532 4.640 -0.003 0.000 0.206 248 D C 1.773 178.077 176.300 0.008 0.000 0.967 248 D CA 0.817 54.834 54.000 0.027 0.000 0.848 248 D CB -0.146 40.670 40.800 0.026 0.000 0.998 248 D HN 0.220 nan 8.370 nan 0.000 0.474 249 E N 0.886 121.099 120.200 0.021 0.000 2.130 249 E HA -0.137 4.211 4.350 -0.003 0.000 0.196 249 E C 2.131 178.711 176.600 -0.034 0.000 0.998 249 E CA 0.633 57.031 56.400 -0.003 0.000 0.806 249 E CB -0.446 29.260 29.700 0.010 0.000 0.738 249 E HN 0.236 nan 8.360 nan 0.000 0.459 250 L N 0.055 121.269 121.223 -0.016 0.000 2.013 250 L HA -0.246 4.093 4.340 -0.003 0.000 0.212 250 L C 2.475 179.250 176.870 -0.158 0.000 1.073 250 L CA 1.649 56.441 54.840 -0.080 0.000 0.753 250 L CB -0.520 41.509 42.059 -0.049 0.000 0.890 250 L HN 0.263 nan 8.230 nan 0.000 0.432 251 I N -0.701 119.807 120.570 -0.103 0.000 2.252 251 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 251 I C 2.269 178.304 176.117 -0.137 0.000 1.102 251 I CA 1.005 62.234 61.300 -0.118 0.000 1.385 251 I CB -0.528 37.432 38.000 -0.066 0.000 1.064 251 I HN 0.349 nan 8.210 nan 0.000 0.414 252 N N 1.552 120.192 118.700 -0.099 0.000 2.120 252 N HA -0.165 4.574 4.740 -0.003 0.000 0.188 252 N C 2.011 177.451 175.510 -0.118 0.000 1.024 252 N CA 1.880 54.878 53.050 -0.087 0.000 0.852 252 N CB -0.229 38.227 38.487 -0.052 0.000 1.003 252 N HN 0.534 nan 8.380 nan 0.000 0.424 253 I N -1.103 119.379 120.570 -0.148 0.000 2.439 253 I HA -0.091 4.077 4.170 -0.003 0.000 0.251 253 I C 2.211 178.129 176.117 -0.331 0.000 1.139 253 I CA 1.131 62.325 61.300 -0.178 0.000 1.438 253 I CB -0.206 37.710 38.000 -0.140 0.000 1.085 253 I HN -0.102 nan 8.210 nan 0.000 0.427 254 K N 0.779 120.885 120.400 -0.490 0.000 2.074 254 K HA -0.264 4.054 4.320 -0.003 0.000 0.209 254 K C 2.255 178.648 176.600 -0.345 0.000 1.048 254 K CA 2.271 58.140 56.287 -0.696 0.000 0.926 254 K CB -0.098 32.077 32.500 -0.541 0.000 0.713 254 K HN 0.387 nan 8.250 nan 0.000 0.444 255 Q N 0.494 120.167 119.800 -0.212 0.000 2.119 255 Q HA -0.017 4.321 4.340 -0.003 0.000 0.201 255 Q C 1.945 177.890 176.000 -0.091 0.000 0.972 255 Q CA 1.111 56.843 55.803 -0.119 0.000 0.847 255 Q CB 0.002 28.690 28.738 -0.084 0.000 0.903 255 Q HN 0.333 nan 8.270 nan 0.000 0.433 256 I N -0.290 120.223 120.570 -0.096 0.000 2.163 256 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 256 I C 1.866 177.961 176.117 -0.036 0.000 1.085 256 I CA 1.225 62.493 61.300 -0.054 0.000 1.347 256 I CB -0.298 37.675 38.000 -0.044 0.000 1.044 256 I HN 0.213 nan 8.210 nan 0.000 0.408 257 L N -0.021 121.171 121.223 -0.052 0.000 2.068 257 L HA -0.140 4.198 4.340 -0.003 0.000 0.204 257 L C 2.525 179.400 176.870 0.007 0.000 1.076 257 L CA 1.104 55.944 54.840 -0.000 0.000 0.753 257 L CB -0.640 41.443 42.059 0.039 0.000 0.910 257 L HN 0.181 nan 8.230 nan 0.000 0.439 258 E N 0.247 120.433 120.200 -0.024 0.000 2.169 258 E HA -0.318 4.030 4.350 -0.003 0.000 0.202 258 E C 2.113 178.715 176.600 0.004 0.000 1.016 258 E CA 1.547 57.947 56.400 -0.001 0.000 0.817 258 E CB -0.081 29.603 29.700 -0.027 0.000 0.736 258 E HN 0.532 nan 8.360 nan 0.000 0.462 259 A N 0.563 123.378 122.820 -0.009 0.000 1.975 259 A HA 0.137 4.456 4.320 -0.003 0.000 0.215 259 A C 2.135 179.723 177.584 0.006 0.000 1.170 259 A CA 1.007 53.042 52.037 -0.004 0.000 0.656 259 A CB -0.005 18.987 19.000 -0.012 0.000 0.821 259 A HN 0.247 nan 8.150 nan 0.000 0.449 260 A N -1.108 121.719 122.820 0.012 0.000 2.252 260 A HA 0.227 4.546 4.320 -0.003 0.000 0.207 260 A C 0.545 178.146 177.584 0.027 0.000 1.194 260 A CA 0.802 52.851 52.037 0.021 0.000 0.809 260 A CB -0.342 18.675 19.000 0.029 0.000 0.814 260 A HN 0.407 nan 8.150 nan 0.000 0.482 261 D N -1.209 119.207 120.400 0.028 0.000 2.945 261 D HA -0.140 4.498 4.640 -0.003 0.000 0.225 261 D C -0.262 176.065 176.300 0.045 0.000 1.158 261 D CA 0.946 54.966 54.000 0.033 0.000 0.805 261 D CB -1.176 39.640 40.800 0.026 0.000 1.098 261 D HN 0.547 nan 8.370 nan 0.000 0.426 262 I N 0.623 121.227 120.570 0.057 0.000 2.437 262 I HA 0.232 4.401 4.170 -0.003 0.000 0.298 262 I C 1.020 177.200 176.117 0.104 0.000 0.984 262 I CA -0.904 60.441 61.300 0.076 0.000 1.214 262 I CB 1.484 39.535 38.000 0.084 0.000 1.365 262 I HN -0.084 nan 8.210 nan 0.000 0.469 263 M N 6.677 126.340 119.600 0.104 0.000 2.188 263 M HA 0.176 4.655 4.480 -0.003 0.000 0.354 263 M C -1.100 175.315 176.300 0.192 0.000 1.342 263 M CA 0.328 55.700 55.300 0.122 0.000 1.117 263 M CB 0.297 32.943 32.600 0.076 0.000 1.670 263 M HN 0.376 nan 8.290 nan 0.000 0.466 264 F N 7.414 127.392 119.950 0.046 0.000 2.303 264 F HA 0.495 5.021 4.527 -0.002 0.000 0.368 264 F C -1.091 174.761 175.800 0.087 0.000 1.105 264 F CA -0.914 57.123 58.000 0.062 0.000 1.153 264 F CB 0.117 39.149 39.000 0.055 0.000 1.362 264 F HN 0.506 nan 8.300 nan 0.000 0.511 265 I N 7.082 127.459 120.570 -0.322 0.000 2.291 265 I HA 0.101 4.270 4.170 -0.003 0.000 0.292 265 I C -1.209 174.611 176.117 -0.495 0.000 1.064 265 I CA -0.518 60.600 61.300 -0.304 0.000 1.269 265 I CB 0.363 38.278 38.000 -0.141 0.000 1.418 265 I HN 0.462 nan 8.210 nan 0.000 0.485 266 Y N 6.756 126.695 120.300 -0.601 0.000 2.329 266 Y HA 0.366 4.914 4.550 -0.002 0.000 0.328 266 Y C -0.700 175.104 175.900 -0.161 0.000 0.992 266 Y CA -0.946 56.892 58.100 -0.437 0.000 1.151 266 Y CB 1.318 39.500 38.460 -0.465 0.000 1.150 266 Y HN 0.471 nan 8.280 nan 0.000 0.450 267 E N 5.520 125.378 120.200 -0.569 0.000 2.121 267 E HA 0.096 4.444 4.350 -0.003 0.000 0.255 267 E C -0.811 175.411 176.600 -0.630 0.000 0.906 267 E CA -0.634 55.491 56.400 -0.459 0.000 0.745 267 E CB 1.353 30.912 29.700 -0.236 0.000 1.155 267 E HN 0.753 nan 8.360 nan 0.000 0.424 268 E N 2.958 122.746 120.200 -0.687 0.000 2.502 268 E HA -0.110 4.238 4.350 -0.003 0.000 0.261 268 E C -0.259 176.241 176.600 -0.166 0.000 0.974 268 E CA 0.789 56.916 56.400 -0.455 0.000 0.936 268 E CB 0.716 30.362 29.700 -0.091 0.000 0.926 268 E HN 0.491 nan 8.360 nan 0.000 0.459 269 E N 2.638 122.823 120.200 -0.026 0.000 2.549 269 E HA 0.288 4.636 4.350 -0.003 0.000 0.200 269 E C -0.850 175.817 176.600 0.111 0.000 0.732 269 E CA -0.869 55.541 56.400 0.017 0.000 0.987 269 E CB 0.848 30.545 29.700 -0.006 0.000 1.810 269 E HN 0.184 nan 8.360 nan 0.000 0.377 270 K N 1.937 122.392 120.400 0.092 0.000 2.250 270 K HA 0.061 4.379 4.320 -0.003 0.000 0.285 270 K C -0.969 175.732 176.600 0.169 0.000 1.097 270 K CA -0.244 56.120 56.287 0.130 0.000 0.913 270 K CB 0.004 32.546 32.500 0.070 0.000 1.179 270 K HN 0.451 nan 8.250 nan 0.000 0.462 271 W N 6.148 127.470 121.300 0.036 0.000 2.520 271 W HA -0.022 4.636 4.660 -0.003 0.000 0.337 271 W C -1.971 174.568 176.519 0.032 0.000 1.406 271 W CA -0.916 56.458 57.345 0.048 0.000 1.318 271 W CB 0.225 29.715 29.460 0.050 0.000 1.338 271 W HN 0.380 nan 8.180 nan 0.000 0.570 272 P HA -0.023 nan 4.420 nan 0.000 0.272 272 P C 0.157 177.469 177.300 0.020 0.000 1.240 272 P CA 0.501 63.565 63.100 -0.060 0.000 0.791 272 P CB 0.781 32.393 31.700 -0.147 0.000 0.978 273 E N -0.143 120.071 120.200 0.022 0.000 2.357 273 E HA 0.040 4.388 4.350 -0.003 0.000 0.202 273 E C -0.026 176.586 176.600 0.022 0.000 0.855 273 E CA 0.142 56.566 56.400 0.041 0.000 1.048 273 E CB -0.420 29.301 29.700 0.035 0.000 1.037 273 E HN 0.353 nan 8.360 nan 0.000 0.499 274 N N 1.734 120.439 118.700 0.008 0.000 3.127 274 N HA 0.176 4.914 4.740 -0.003 0.000 0.317 274 N C -0.943 174.575 175.510 0.013 0.000 1.242 274 N CA 0.390 53.448 53.050 0.013 0.000 1.203 274 N CB -0.001 38.496 38.487 0.017 0.000 1.462 274 N HN 0.202 nan 8.380 nan 0.000 0.546 275 I N -0.160 120.416 120.570 0.011 0.000 2.692 275 I HA 0.283 4.451 4.170 -0.003 0.000 0.293 275 I C -0.071 176.057 176.117 0.018 0.000 1.200 275 I CA -0.567 60.738 61.300 0.008 0.000 1.036 275 I CB 1.296 39.285 38.000 -0.018 0.000 1.258 275 I HN 0.229 nan 8.210 nan 0.000 0.421 276 S N 6.169 121.880 115.700 0.019 0.000 2.632 276 S HA 0.306 4.775 4.470 -0.003 0.000 0.267 276 S C 0.329 174.946 174.600 0.028 0.000 1.193 276 S CA -0.550 57.663 58.200 0.022 0.000 1.003 276 S CB 1.283 64.492 63.200 0.015 0.000 1.073 276 S HN 0.678 nan 8.310 nan 0.000 0.553 277 L N -0.645 120.597 121.223 0.031 0.000 2.556 277 L HA 0.451 4.789 4.340 -0.003 0.000 0.226 277 L C 1.633 178.527 176.870 0.041 0.000 1.089 277 L CA 0.753 55.616 54.840 0.037 0.000 0.864 277 L CB -1.131 40.950 42.059 0.038 0.000 1.067 277 L HN 0.778 nan 8.230 nan 0.000 0.477 278 L N -0.050 121.196 121.223 0.039 0.000 2.027 278 L HA -0.111 4.227 4.340 -0.003 0.000 0.206 278 L C 2.049 178.965 176.870 0.076 0.000 1.074 278 L CA 1.817 56.691 54.840 0.057 0.000 0.745 278 L CB -0.590 41.494 42.059 0.042 0.000 0.898 278 L HN 0.365 nan 8.230 nan 0.000 0.433 279 N N -0.603 118.132 118.700 0.058 0.000 2.025 279 N HA -0.303 4.436 4.740 -0.003 0.000 0.194 279 N C 1.720 177.256 175.510 0.044 0.000 1.044 279 N CA 1.487 54.573 53.050 0.060 0.000 0.851 279 N CB -0.221 38.289 38.487 0.038 0.000 1.036 279 N HN 0.502 nan 8.380 nan 0.000 0.422 280 E N 1.198 121.416 120.200 0.031 0.000 2.086 280 E HA -0.272 4.076 4.350 -0.003 0.000 0.200 280 E C 1.668 178.286 176.600 0.030 0.000 1.012 280 E CA 1.482 57.895 56.400 0.022 0.000 0.812 280 E CB -0.021 29.700 29.700 0.035 0.000 0.743 280 E HN 0.220 nan 8.360 nan 0.000 0.453 281 N N 0.063 118.788 118.700 0.041 0.000 2.188 281 N HA -0.070 4.668 4.740 -0.003 0.000 0.184 281 N C 1.820 177.350 175.510 0.033 0.000 1.018 281 N CA 1.197 54.270 53.050 0.039 0.000 0.858 281 N CB -0.141 38.371 38.487 0.043 0.000 0.989 281 N HN 0.292 nan 8.380 nan 0.000 0.426 282 I N 0.647 121.246 120.570 0.047 0.000 2.127 282 I HA -0.300 3.868 4.170 -0.003 0.000 0.241 282 I C 2.140 178.263 176.117 0.010 0.000 1.075 282 I CA 0.870 62.190 61.300 0.032 0.000 1.334 282 I CB -0.344 37.700 38.000 0.073 0.000 1.040 282 I HN 0.125 nan 8.210 nan 0.000 0.405 283 L N -0.009 121.223 121.223 0.014 0.000 1.978 283 L HA -0.323 4.015 4.340 -0.003 0.000 0.218 283 L C 2.772 179.640 176.870 -0.003 0.000 1.075 283 L CA 1.719 56.558 54.840 -0.001 0.000 0.767 283 L CB -0.709 41.341 42.059 -0.015 0.000 0.890 283 L HN 0.255 nan 8.230 nan 0.000 0.434 284 S N -0.352 115.351 115.700 0.004 0.000 2.389 284 S HA -0.336 4.132 4.470 -0.003 0.000 0.229 284 S C 1.906 176.508 174.600 0.003 0.000 1.048 284 S CA 2.208 60.413 58.200 0.009 0.000 1.117 284 S CB -0.418 62.793 63.200 0.019 0.000 1.020 284 S HN 0.291 nan 8.310 nan 0.000 0.430 285 M N 0.430 120.029 119.600 -0.000 0.000 2.089 285 M HA -0.225 4.254 4.480 -0.003 0.000 0.257 285 M C 2.425 178.717 176.300 -0.013 0.000 1.071 285 M CA 1.529 56.824 55.300 -0.008 0.000 1.096 285 M CB -0.832 31.759 32.600 -0.015 0.000 1.330 285 M HN 0.427 nan 8.290 nan 0.000 0.403 286 C N -0.270 119.019 119.300 -0.019 0.000 2.419 286 C HA -0.113 4.345 4.460 -0.003 0.000 0.281 286 C C 2.578 177.563 174.990 -0.009 0.000 1.336 286 C CA 0.236 59.241 59.018 -0.021 0.000 1.770 286 C CB -1.294 26.430 27.740 -0.027 0.000 1.929 286 C HN 0.546 nan 8.230 nan 0.000 0.509 287 L N 1.637 122.859 121.223 -0.002 0.000 1.994 287 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 287 L C 2.414 179.289 176.870 0.007 0.000 1.071 287 L CA 2.024 56.868 54.840 0.008 0.000 0.745 287 L CB -1.289 40.775 42.059 0.009 0.000 0.892 287 L HN 0.154 nan 8.230 nan 0.000 0.431 288 K N 0.037 120.438 120.400 0.002 0.000 2.044 288 K HA -0.232 4.087 4.320 -0.003 0.000 0.210 288 K C 2.080 178.684 176.600 0.007 0.000 1.049 288 K CA 1.736 58.024 56.287 0.002 0.000 0.927 288 K CB -0.223 32.277 32.500 -0.001 0.000 0.713 288 K HN 0.261 nan 8.250 nan 0.000 0.443 289 E N -0.498 119.704 120.200 0.002 0.000 2.230 289 E HA 0.099 4.448 4.350 -0.003 0.000 0.192 289 E C 1.564 178.166 176.600 0.003 0.000 0.987 289 E CA 0.922 57.324 56.400 0.003 0.000 0.841 289 E CB -0.038 29.658 29.700 -0.007 0.000 0.783 289 E HN 0.255 nan 8.360 nan 0.000 0.481 290 A N -0.114 122.708 122.820 0.003 0.000 1.897 290 A HA -0.067 4.251 4.320 -0.003 0.000 0.215 290 A C 2.370 179.969 177.584 0.025 0.000 1.181 290 A CA 1.389 53.429 52.037 0.006 0.000 0.620 290 A CB -0.579 18.425 19.000 0.006 0.000 0.821 290 A HN 0.178 nan 8.150 nan 0.000 0.443 291 V N -0.903 119.031 119.914 0.034 0.000 2.548 291 V HA -0.157 3.962 4.120 -0.003 0.000 0.249 291 V C 2.686 178.812 176.094 0.052 0.000 1.055 291 V CA 2.297 64.626 62.300 0.048 0.000 1.065 291 V CB -0.746 31.098 31.823 0.036 0.000 0.681 291 V HN 0.594 nan 8.190 nan 0.000 0.462 292 T N 0.338 114.919 114.554 0.045 0.000 2.788 292 T HA -0.139 4.209 4.350 -0.003 0.000 0.268 292 T C 1.778 176.546 174.700 0.113 0.000 1.044 292 T CA 1.584 63.722 62.100 0.064 0.000 1.139 292 T CB -0.262 68.636 68.868 0.050 0.000 0.867 292 T HN 0.460 nan 8.240 nan 0.000 0.454 293 N N 0.556 119.299 118.700 0.071 0.000 2.300 293 N HA 0.017 4.756 4.740 -0.003 0.000 0.179 293 N C 1.846 177.421 175.510 0.109 0.000 1.016 293 N CA 0.517 53.575 53.050 0.013 0.000 0.876 293 N CB -0.529 37.880 38.487 -0.130 0.000 0.979 293 N HN 0.220 nan 8.380 nan 0.000 0.432 294 V N 0.769 120.741 119.914 0.097 0.000 2.244 294 V HA -0.160 3.958 4.120 -0.003 0.000 0.244 294 V C 2.410 178.588 176.094 0.140 0.000 1.042 294 V CA 1.140 63.507 62.300 0.113 0.000 1.006 294 V CB -0.575 31.300 31.823 0.087 0.000 0.641 294 V HN 0.015 nan 8.190 nan 0.000 0.446 295 V N -0.153 119.831 119.914 0.118 0.000 2.250 295 V HA -0.374 3.744 4.120 -0.003 0.000 0.250 295 V C 2.429 178.591 176.094 0.113 0.000 1.060 295 V CA 2.418 64.776 62.300 0.097 0.000 1.030 295 V CB -0.770 31.096 31.823 0.071 0.000 0.643 295 V HN 0.511 nan 8.190 nan 0.000 0.445 296 K N -1.864 118.647 120.400 0.184 0.000 2.211 296 K HA -0.095 4.223 4.320 -0.003 0.000 0.203 296 K C 1.845 178.429 176.600 -0.027 0.000 1.050 296 K CA 1.433 57.792 56.287 0.120 0.000 0.945 296 K CB -0.063 32.562 32.500 0.208 0.000 0.732 296 K HN 0.718 nan 8.250 nan 0.000 0.451 297 H N -2.434 116.664 119.070 0.046 0.000 2.089 297 H HA 0.029 4.583 4.556 -0.003 0.000 0.206 297 H C 2.202 177.566 175.328 0.060 0.000 0.872 297 H CA 0.647 56.723 56.048 0.048 0.000 0.979 297 H CB 0.057 29.855 29.762 0.060 0.000 1.266 297 H HN 0.106 nan 8.280 nan 0.000 0.389 298 S N 1.369 117.212 115.700 0.239 0.000 2.400 298 S HA -0.334 4.134 4.470 -0.003 0.000 0.234 298 S C 1.232 175.905 174.600 0.123 0.000 1.049 298 S CA 2.079 60.383 58.200 0.173 0.000 1.039 298 S CB -0.398 62.885 63.200 0.138 0.000 0.856 298 S HN 0.592 nan 8.310 nan 0.000 0.465 299 Q N -0.869 118.989 119.800 0.097 0.000 2.429 299 Q HA -0.167 4.171 4.340 -0.003 0.000 0.232 299 Q C 0.301 176.339 176.000 0.064 0.000 0.724 299 Q CA 0.319 56.163 55.803 0.068 0.000 1.287 299 Q CB -2.277 26.498 28.738 0.061 0.000 1.429 299 Q HN 0.920 nan 8.270 nan 0.000 0.721 300 A N 0.534 123.398 122.820 0.073 0.000 2.406 300 A HA 0.287 4.605 4.320 -0.003 0.000 0.243 300 A C 0.956 178.575 177.584 0.057 0.000 1.082 300 A CA 0.245 52.321 52.037 0.065 0.000 0.786 300 A CB 0.448 19.491 19.000 0.071 0.000 1.029 300 A HN 0.154 nan 8.150 nan 0.000 0.495 301 K N -0.304 120.127 120.400 0.051 0.000 2.402 301 K HA 0.191 4.509 4.320 -0.003 0.000 0.203 301 K C -0.455 176.177 176.600 0.054 0.000 1.077 301 K CA 0.612 56.928 56.287 0.049 0.000 1.051 301 K CB 0.875 33.399 32.500 0.039 0.000 0.907 301 K HN 0.706 nan 8.250 nan 0.000 0.554 302 T N -0.105 114.482 114.554 0.055 0.000 2.933 302 T HA 0.268 4.616 4.350 -0.003 0.000 0.305 302 T C -1.499 173.239 174.700 0.063 0.000 1.092 302 T CA -0.498 61.636 62.100 0.057 0.000 1.008 302 T CB 2.238 71.128 68.868 0.036 0.000 1.102 302 T HN 0.047 nan 8.240 nan 0.000 0.469 303 C N 3.528 122.878 119.300 0.082 0.000 2.431 303 C HA 0.762 5.221 4.460 -0.003 0.000 0.321 303 C C -0.539 174.473 174.990 0.036 0.000 1.202 303 C CA -0.664 58.407 59.018 0.088 0.000 1.398 303 C CB 0.493 28.327 27.740 0.156 0.000 2.047 303 C HN 0.947 nan 8.230 nan 0.000 0.465 304 R N 4.762 125.264 120.500 0.004 0.000 2.393 304 R HA 0.711 5.049 4.340 -0.003 0.000 0.315 304 R C -1.730 174.564 176.300 -0.011 0.000 0.952 304 R CA -0.334 55.732 56.100 -0.057 0.000 0.842 304 R CB 1.675 31.946 30.300 -0.048 0.000 1.163 304 R HN 0.628 nan 8.270 nan 0.000 0.450 305 V N 4.598 124.502 119.914 -0.017 0.000 2.357 305 V HA 0.209 4.328 4.120 -0.003 0.000 0.284 305 V C -0.950 175.248 176.094 0.173 0.000 1.018 305 V CA -0.652 61.714 62.300 0.110 0.000 0.841 305 V CB 1.719 33.667 31.823 0.209 0.000 0.991 305 V HN 0.766 nan 8.190 nan 0.000 0.437 306 D N 5.543 126.003 120.400 0.100 0.000 2.392 306 D HA 0.450 5.088 4.640 -0.003 0.000 0.228 306 D C -0.353 175.997 176.300 0.083 0.000 1.074 306 D CA -0.251 53.793 54.000 0.074 0.000 0.838 306 D CB 1.208 42.014 40.800 0.011 0.000 1.067 306 D HN 0.285 nan 8.370 nan 0.000 0.511 307 I N 2.678 123.328 120.570 0.133 0.000 2.315 307 I HA 0.244 4.413 4.170 -0.003 0.000 0.291 307 I C -0.089 176.021 176.117 -0.012 0.000 1.006 307 I CA -0.409 60.908 61.300 0.029 0.000 1.265 307 I CB 0.942 38.938 38.000 -0.007 0.000 1.387 307 I HN 0.269 nan 8.210 nan 0.000 0.475 308 Q N 4.461 124.234 119.800 -0.045 0.000 2.292 308 Q HA 0.248 4.587 4.340 -0.003 0.000 0.270 308 Q C -0.677 175.296 176.000 -0.046 0.000 1.024 308 Q CA -0.932 54.852 55.803 -0.031 0.000 0.768 308 Q CB 3.065 31.796 28.738 -0.012 0.000 1.250 308 Q HN 0.449 nan 8.270 nan 0.000 0.447 309 Q N 3.009 122.783 119.800 -0.042 0.000 2.255 309 Q HA 0.230 4.568 4.340 -0.003 0.000 0.280 309 Q C -1.670 174.333 176.000 0.005 0.000 1.068 309 Q CA 0.771 56.557 55.803 -0.027 0.000 0.911 309 Q CB 0.257 28.983 28.738 -0.020 0.000 1.157 309 Q HN 0.571 nan 8.270 nan 0.000 0.380 310 L N 5.820 127.065 121.223 0.037 0.000 2.446 310 L HA 0.381 4.719 4.340 -0.003 0.000 0.268 310 L C -0.736 176.260 176.870 0.210 0.000 0.975 310 L CA -0.522 54.374 54.840 0.093 0.000 0.848 310 L CB 0.666 42.774 42.059 0.083 0.000 1.225 310 L HN 1.006 nan 8.230 nan 0.000 0.410 311 W N 2.404 123.694 121.300 -0.017 0.000 1.811 311 W HA -0.469 4.189 4.660 -0.003 0.000 0.265 311 W C 1.571 178.082 176.519 -0.013 0.000 1.055 311 W CA 1.895 59.231 57.345 -0.014 0.000 1.022 311 W CB -0.174 29.277 29.460 -0.015 0.000 0.887 311 W HN 0.631 nan 8.180 nan 0.000 0.551 312 K N 0.969 121.886 120.400 0.862 0.000 2.281 312 K HA -0.064 4.254 4.320 -0.003 0.000 0.203 312 K C 0.124 176.857 176.600 0.221 0.000 1.046 312 K CA 1.997 58.591 56.287 0.511 0.000 0.938 312 K CB -0.322 32.436 32.500 0.430 0.000 0.737 312 K HN 0.357 nan 8.250 nan 0.000 0.458 313 E N 0.134 120.447 120.200 0.188 0.000 2.356 313 E HA 0.372 4.720 4.350 -0.003 0.000 0.275 313 E C -1.103 175.531 176.600 0.058 0.000 0.904 313 E CA -1.101 55.356 56.400 0.095 0.000 0.757 313 E CB 1.680 31.426 29.700 0.076 0.000 1.232 313 E HN -0.137 nan 8.360 nan 0.000 0.442 314 V N 1.409 121.331 119.914 0.014 0.000 2.715 314 V HA 0.343 4.462 4.120 -0.003 0.000 0.299 314 V C -0.206 175.881 176.094 -0.011 0.000 1.054 314 V CA -0.575 61.710 62.300 -0.025 0.000 1.077 314 V CB 1.115 32.891 31.823 -0.078 0.000 0.972 314 V HN 0.565 nan 8.190 nan 0.000 0.484 315 V N 5.820 125.723 119.914 -0.018 0.000 2.525 315 V HA 0.482 4.600 4.120 -0.003 0.000 0.299 315 V C -0.410 175.675 176.094 -0.015 0.000 1.034 315 V CA -0.300 61.996 62.300 -0.006 0.000 0.863 315 V CB 1.826 33.650 31.823 0.002 0.000 0.999 315 V HN 0.698 nan 8.190 nan 0.000 0.423 316 I N 5.008 125.574 120.570 -0.007 0.000 2.390 316 I HA 0.354 4.522 4.170 -0.003 0.000 0.283 316 I C 0.344 176.470 176.117 0.014 0.000 1.016 316 I CA -0.316 60.986 61.300 0.003 0.000 1.151 316 I CB 2.030 40.028 38.000 -0.003 0.000 1.293 316 I HN 0.664 nan 8.210 nan 0.000 0.458 317 T N 3.486 118.049 114.554 0.016 0.000 2.799 317 T HA 0.556 4.905 4.350 -0.003 0.000 0.286 317 T C -0.392 174.323 174.700 0.024 0.000 0.973 317 T CA -0.620 61.487 62.100 0.012 0.000 1.035 317 T CB 1.597 70.463 68.868 -0.003 0.000 0.932 317 T HN 0.187 nan 8.240 nan 0.000 0.469 318 V N 4.488 124.414 119.914 0.021 0.000 2.293 318 V HA 0.396 4.514 4.120 -0.003 0.000 0.275 318 V C 0.142 176.247 176.094 0.018 0.000 1.021 318 V CA -0.654 61.666 62.300 0.035 0.000 0.815 318 V CB 0.823 32.672 31.823 0.045 0.000 1.025 318 V HN 1.128 nan 8.190 nan 0.000 0.448 319 S N 4.148 119.858 115.700 0.016 0.000 2.654 319 S HA 0.786 5.255 4.470 -0.003 0.000 0.283 319 S C -0.689 173.923 174.600 0.019 0.000 1.180 319 S CA -0.817 57.386 58.200 0.004 0.000 1.021 319 S CB 1.769 64.965 63.200 -0.006 0.000 1.018 319 S HN 0.911 nan 8.310 nan 0.000 0.532 320 D N -0.378 120.032 120.400 0.016 0.000 2.654 320 D HA 0.162 4.801 4.640 -0.003 0.000 0.231 320 D C -0.765 175.552 176.300 0.029 0.000 1.239 320 D CA -0.592 53.427 54.000 0.033 0.000 0.790 320 D CB 0.979 41.810 40.800 0.051 0.000 1.480 320 D HN 0.431 nan 8.370 nan 0.000 0.442 321 D N 0.615 121.037 120.400 0.036 0.000 2.289 321 D HA 0.099 4.737 4.640 -0.003 0.000 0.207 321 D C 1.418 177.746 176.300 0.046 0.000 0.966 321 D CA 0.496 54.516 54.000 0.033 0.000 0.868 321 D CB -0.527 40.291 40.800 0.030 0.000 0.943 321 D HN 0.540 nan 8.370 nan 0.000 0.514 322 G N 0.274 109.110 108.800 0.060 0.000 2.785 322 G HA2 0.278 4.236 3.960 -0.003 0.000 0.256 322 G HA3 0.278 4.236 3.960 -0.003 0.000 0.256 322 G C 0.253 175.210 174.900 0.095 0.000 1.248 322 G CA 0.422 45.568 45.100 0.077 0.000 0.914 322 G HN 0.376 nan 8.290 nan 0.000 0.580 323 T N -2.372 112.248 114.554 0.109 0.000 2.909 323 T HA 0.512 4.860 4.350 -0.003 0.000 0.286 323 T C -0.503 174.329 174.700 0.220 0.000 1.002 323 T CA -0.725 61.456 62.100 0.135 0.000 1.074 323 T CB 1.174 70.098 68.868 0.094 0.000 0.984 323 T HN 0.289 nan 8.240 nan 0.000 0.495 324 F N 3.166 123.140 119.950 0.041 0.000 2.420 324 F HA 0.469 4.994 4.527 -0.003 0.000 0.352 324 F C 0.820 176.650 175.800 0.051 0.000 1.108 324 F CA -1.560 56.468 58.000 0.046 0.000 1.162 324 F CB 1.154 40.181 39.000 0.044 0.000 1.118 324 F HN 0.549 nan 8.300 nan 0.000 0.510 325 K N 4.423 124.613 120.400 -0.349 0.000 2.500 325 K HA 0.275 4.594 4.320 -0.003 0.000 0.206 325 K C 0.439 176.717 176.600 -0.537 0.000 1.034 325 K CA 0.006 56.108 56.287 -0.308 0.000 1.179 325 K CB -0.030 32.412 32.500 -0.096 0.000 0.884 325 K HN 0.636 nan 8.250 nan 0.000 0.493 326 G N 0.722 108.846 108.800 -1.127 0.000 2.343 326 G HA2 0.378 4.337 3.960 -0.003 0.000 0.319 326 G HA3 0.378 4.337 3.960 -0.003 0.000 0.319 326 G C -0.985 173.687 174.900 -0.379 0.000 1.126 326 G CA -0.246 44.314 45.100 -0.901 0.000 0.889 326 G HN 0.132 nan 8.290 nan 0.000 0.457 327 E N 1.084 121.110 120.200 -0.290 0.000 2.299 327 E HA 0.229 4.577 4.350 -0.003 0.000 0.265 327 E C 0.513 176.800 176.600 -0.522 0.000 0.911 327 E CA -0.687 55.562 56.400 -0.250 0.000 0.789 327 E CB 2.064 31.645 29.700 -0.199 0.000 1.246 327 E HN 0.492 nan 8.360 nan 0.000 0.427 328 E N 1.036 120.954 120.200 -0.470 0.000 2.448 328 E HA -0.260 4.088 4.350 -0.003 0.000 0.203 328 E C 1.208 177.231 176.600 -0.961 0.000 1.046 328 E CA 1.557 57.480 56.400 -0.794 0.000 0.871 328 E CB 0.004 29.586 29.700 -0.196 0.000 0.790 328 E HN 0.473 nan 8.360 nan 0.000 0.545 329 N N -0.576 117.752 118.700 -0.620 0.000 2.220 329 N HA -0.176 4.562 4.740 -0.003 0.000 0.182 329 N C 1.661 176.902 175.510 -0.449 0.000 1.023 329 N CA 1.785 54.589 53.050 -0.410 0.000 0.856 329 N CB -0.559 37.792 38.487 -0.226 0.000 0.997 329 N HN 0.040 nan 8.380 nan 0.000 0.429 330 S N 0.382 115.806 115.700 -0.461 0.000 2.426 330 S HA -0.291 4.177 4.470 -0.003 0.000 0.253 330 S C 0.469 175.063 174.600 -0.009 0.000 1.104 330 S CA 1.106 59.175 58.200 -0.218 0.000 1.158 330 S CB -1.975 61.114 63.200 -0.186 0.000 1.043 330 S HN 0.335 nan 8.310 nan 0.000 0.443 331 F N 4.331 124.284 119.950 0.004 0.000 2.327 331 F HA 0.176 4.701 4.527 -0.003 0.000 0.340 331 F C 1.044 176.844 175.800 -0.001 0.000 1.125 331 F CA -0.666 57.340 58.000 0.009 0.000 0.910 331 F CB -2.057 36.951 39.000 0.012 0.000 0.934 331 F HN 0.231 nan 8.300 nan 0.000 0.548 332 S N 2.682 118.470 115.700 0.147 0.000 2.437 332 S HA 0.203 4.671 4.470 -0.003 0.000 0.304 332 S C 0.201 174.841 174.600 0.068 0.000 1.167 332 S CA -1.221 57.023 58.200 0.072 0.000 1.106 332 S CB -0.228 63.004 63.200 0.053 0.000 1.099 332 S HN 0.634 nan 8.310 nan 0.000 0.524 333 K N 2.537 122.973 120.400 0.059 0.000 2.476 333 K HA 0.119 4.438 4.320 -0.003 0.000 0.273 333 K C 0.940 177.558 176.600 0.029 0.000 1.056 333 K CA 0.635 56.950 56.287 0.047 0.000 1.150 333 K CB -1.062 31.458 32.500 0.032 0.000 0.838 333 K HN 1.113 nan 8.250 nan 0.000 0.486 334 G N 1.533 110.346 108.800 0.021 0.000 2.386 334 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.295 334 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.295 334 G C 0.250 175.153 174.900 0.005 0.000 0.979 334 G CA 0.868 45.970 45.100 0.005 0.000 1.193 334 G HN 1.382 nan 8.290 nan 0.000 0.508 335 H N -2.152 116.924 119.070 0.010 0.000 4.258 335 H HA 0.851 5.405 4.556 -0.003 0.000 0.430 335 H C 1.995 177.326 175.328 0.004 0.000 1.305 335 H CA 1.069 57.123 56.048 0.011 0.000 0.912 335 H CB -0.353 29.424 29.762 0.024 0.000 0.937 335 H HN 0.979 nan 8.280 nan 0.000 0.783 336 G N -0.570 108.239 108.800 0.014 0.000 2.701 336 G HA2 0.108 4.066 3.960 -0.003 0.000 0.215 336 G HA3 0.108 4.066 3.960 -0.003 0.000 0.215 336 G C 2.162 177.057 174.900 -0.007 0.000 1.297 336 G CA 2.937 48.040 45.100 0.006 0.000 0.807 336 G HN 1.617 nan 8.290 nan 0.000 0.608 337 L N -0.321 120.904 121.223 0.004 0.000 2.217 337 L HA 0.471 4.810 4.340 -0.003 0.000 0.211 337 L C 2.904 179.753 176.870 -0.035 0.000 1.107 337 L CA 1.661 56.494 54.840 -0.012 0.000 0.783 337 L CB -1.155 40.913 42.059 0.015 0.000 0.919 337 L HN 0.361 nan 8.230 nan 0.000 0.442 338 L N -0.239 120.976 121.223 -0.014 0.000 2.109 338 L HA 0.007 4.345 4.340 -0.003 0.000 0.207 338 L C 2.963 179.798 176.870 -0.058 0.000 1.086 338 L CA 1.072 55.893 54.840 -0.032 0.000 0.760 338 L CB -0.798 41.265 42.059 0.006 0.000 0.910 338 L HN 0.501 nan 8.230 nan 0.000 0.437 339 G N -0.416 108.353 108.800 -0.052 0.000 2.433 339 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.216 339 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.216 339 G C 1.613 176.445 174.900 -0.113 0.000 1.186 339 G CA 0.622 45.675 45.100 -0.079 0.000 0.779 339 G HN 0.108 nan 8.290 nan 0.000 0.543 340 M N -0.003 119.543 119.600 -0.090 0.000 2.110 340 M HA -0.167 4.311 4.480 -0.003 0.000 0.257 340 M C 2.686 178.910 176.300 -0.126 0.000 1.071 340 M CA 2.193 57.433 55.300 -0.099 0.000 1.096 340 M CB -0.303 32.255 32.600 -0.070 0.000 1.300 340 M HN 0.325 nan 8.290 nan 0.000 0.411 341 R N 0.185 120.614 120.500 -0.119 0.000 2.090 341 R HA -0.167 4.171 4.340 -0.003 0.000 0.228 341 R C 1.918 178.136 176.300 -0.136 0.000 1.110 341 R CA 1.779 57.800 56.100 -0.132 0.000 0.973 341 R CB -0.364 29.852 30.300 -0.141 0.000 0.869 341 R HN 0.486 nan 8.270 nan 0.000 0.440 342 E N 0.799 120.917 120.200 -0.137 0.000 2.106 342 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 342 E C 2.113 178.570 176.600 -0.238 0.000 0.984 342 E CA 0.974 57.293 56.400 -0.136 0.000 0.806 342 E CB -0.055 29.577 29.700 -0.113 0.000 0.750 342 E HN 0.319 nan 8.360 nan 0.000 0.458 343 R N 0.248 120.539 120.500 -0.349 0.000 2.189 343 R HA -0.070 4.268 4.340 -0.003 0.000 0.223 343 R C 2.194 178.181 176.300 -0.521 0.000 1.092 343 R CA 0.724 56.412 56.100 -0.685 0.000 0.989 343 R CB -0.009 29.998 30.300 -0.489 0.000 0.876 343 R HN 0.262 nan 8.270 nan 0.000 0.457 344 L N 0.117 121.223 121.223 -0.196 0.000 2.162 344 L HA -0.003 4.335 4.340 -0.003 0.000 0.205 344 L C 2.221 179.131 176.870 0.066 0.000 1.086 344 L CA 0.563 55.386 54.840 -0.029 0.000 0.778 344 L CB -0.243 41.786 42.059 -0.051 0.000 0.928 344 L HN 0.163 nan 8.230 nan 0.000 0.446 345 E N 0.479 120.686 120.200 0.011 0.000 2.153 345 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 345 E C 2.046 178.754 176.600 0.181 0.000 0.988 345 E CA 1.414 57.845 56.400 0.052 0.000 0.811 345 E CB -0.144 29.553 29.700 -0.005 0.000 0.746 345 E HN 0.625 nan 8.360 nan 0.000 0.466 346 F N -0.291 119.642 119.950 -0.028 0.000 2.206 346 F HA 0.103 4.628 4.527 -0.003 0.000 0.298 346 F C 1.692 177.483 175.800 -0.016 0.000 1.090 346 F CA 0.577 58.565 58.000 -0.019 0.000 1.323 346 F CB -0.079 38.912 39.000 -0.015 0.000 1.028 346 F HN -0.112 nan 8.300 nan 0.000 0.492 347 A N 1.242 124.345 122.820 0.472 0.000 2.579 347 A HA 0.121 4.440 4.320 -0.003 0.000 0.273 347 A C 0.396 178.009 177.584 0.048 0.000 1.363 347 A CA -0.280 51.761 52.037 0.006 0.000 0.953 347 A CB -1.260 17.835 19.000 0.158 0.000 1.034 347 A HN 0.516 nan 8.150 nan 0.000 0.536 348 N N 0.238 118.971 118.700 0.055 0.000 2.759 348 N HA -0.167 4.571 4.740 -0.003 0.000 0.277 348 N C 0.535 176.071 175.510 0.042 0.000 0.982 348 N CA 1.157 54.230 53.050 0.038 0.000 0.833 348 N CB -0.833 37.657 38.487 0.005 0.000 0.927 348 N HN 0.729 nan 8.380 nan 0.000 0.573 349 G N -1.400 107.440 108.800 0.067 0.000 3.119 349 G HA2 0.799 4.757 3.960 -0.003 0.000 0.206 349 G HA3 0.799 4.757 3.960 -0.003 0.000 0.206 349 G C -0.812 174.105 174.900 0.028 0.000 1.313 349 G CA 0.282 45.414 45.100 0.053 0.000 1.010 349 G HN 0.651 nan 8.290 nan 0.000 0.578 350 S N -1.874 113.835 115.700 0.014 0.000 2.567 350 S HA 0.591 5.059 4.470 -0.003 0.000 0.270 350 S C -1.467 173.043 174.600 -0.149 0.000 1.152 350 S CA -0.695 57.448 58.200 -0.094 0.000 0.835 350 S CB 1.512 64.641 63.200 -0.118 0.000 1.115 350 S HN 0.887 nan 8.310 nan 0.000 0.459 351 L N 1.666 122.701 121.223 -0.314 0.000 2.329 351 L HA 0.765 5.103 4.340 -0.003 0.000 0.279 351 L C -1.625 174.954 176.870 -0.484 0.000 1.014 351 L CA -0.468 54.219 54.840 -0.255 0.000 0.814 351 L CB 1.365 43.320 42.059 -0.173 0.000 1.257 351 L HN 0.981 nan 8.230 nan 0.000 0.424 352 H N 4.710 123.735 119.070 -0.074 0.000 2.679 352 H HA 0.561 5.115 4.556 -0.003 0.000 0.360 352 H C -0.998 174.270 175.328 -0.100 0.000 1.105 352 H CA -0.453 55.545 56.048 -0.083 0.000 1.196 352 H CB 2.269 31.991 29.762 -0.067 0.000 1.636 352 H HN 0.593 nan 8.280 nan 0.000 0.531 353 I N 0.952 121.513 120.570 -0.016 0.000 2.499 353 I HA 0.437 4.605 4.170 -0.003 0.000 0.288 353 I C -1.317 174.735 176.117 -0.108 0.000 1.048 353 I CA -0.615 60.627 61.300 -0.097 0.000 1.062 353 I CB 1.766 39.652 38.000 -0.190 0.000 1.238 353 I HN 0.472 nan 8.210 nan 0.000 0.426 354 D N 4.874 125.206 120.400 -0.113 0.000 2.464 354 D HA 0.208 4.846 4.640 -0.003 0.000 0.243 354 D C 0.992 177.213 176.300 -0.133 0.000 1.104 354 D CA -0.192 53.750 54.000 -0.096 0.000 0.883 354 D CB 1.613 42.377 40.800 -0.061 0.000 1.050 354 D HN 0.716 nan 8.370 nan 0.000 0.524 355 T N -0.008 114.450 114.554 -0.160 0.000 3.160 355 T HA -0.006 4.343 4.350 -0.003 0.000 0.257 355 T C 1.330 176.000 174.700 -0.049 0.000 1.147 355 T CA 0.314 62.312 62.100 -0.169 0.000 1.064 355 T CB 0.077 68.845 68.868 -0.168 0.000 0.949 355 T HN 0.299 nan 8.240 nan 0.000 0.526 356 E N 1.962 122.140 120.200 -0.036 0.000 2.130 356 E HA -0.099 4.249 4.350 -0.003 0.000 0.196 356 E C -0.142 176.457 176.600 -0.001 0.000 0.998 356 E CA 0.924 57.319 56.400 -0.008 0.000 0.806 356 E CB -0.075 29.618 29.700 -0.011 0.000 0.738 356 E HN 0.757 nan 8.360 nan 0.000 0.459 357 N N -0.677 118.016 118.700 -0.011 0.000 2.664 357 N HA 0.301 5.039 4.740 -0.003 0.000 0.257 357 N C 0.010 175.519 175.510 -0.001 0.000 1.108 357 N CA 0.032 53.082 53.050 -0.001 0.000 0.822 357 N CB 1.870 40.354 38.487 -0.005 0.000 1.199 357 N HN 0.126 nan 8.380 nan 0.000 0.529 358 G N 1.394 110.204 108.800 0.017 0.000 2.596 358 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.304 358 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.304 358 G C -0.431 174.462 174.900 -0.012 0.000 1.189 358 G CA 0.355 45.471 45.100 0.026 0.000 0.986 358 G HN 0.494 nan 8.290 nan 0.000 0.548 359 T N 0.927 115.459 114.554 -0.036 0.000 3.031 359 T HA 0.546 4.895 4.350 -0.003 0.000 0.305 359 T C -0.579 174.066 174.700 -0.091 0.000 0.985 359 T CA -0.217 61.810 62.100 -0.122 0.000 1.008 359 T CB 1.617 70.396 68.868 -0.148 0.000 1.005 359 T HN 0.684 nan 8.240 nan 0.000 0.444 360 K N 4.418 124.755 120.400 -0.106 0.000 2.425 360 K HA 0.516 4.835 4.320 -0.003 0.000 0.259 360 K C -0.981 175.577 176.600 -0.069 0.000 0.978 360 K CA -0.779 55.468 56.287 -0.067 0.000 0.883 360 K CB 0.867 33.337 32.500 -0.051 0.000 1.110 360 K HN 0.276 nan 8.250 nan 0.000 0.436 361 L N 2.856 124.050 121.223 -0.049 0.000 2.399 361 L HA 0.530 4.869 4.340 -0.003 0.000 0.265 361 L C -0.815 176.051 176.870 -0.007 0.000 1.089 361 L CA 0.338 55.156 54.840 -0.037 0.000 0.802 361 L CB 1.714 43.754 42.059 -0.031 0.000 1.180 361 L HN 0.752 nan 8.230 nan 0.000 0.454 362 T N 3.823 118.387 114.554 0.018 0.000 3.483 362 T HA 0.484 4.832 4.350 -0.003 0.000 0.329 362 T C -0.662 174.090 174.700 0.087 0.000 1.014 362 T CA -0.479 61.648 62.100 0.046 0.000 1.056 362 T CB 0.835 69.728 68.868 0.042 0.000 1.090 362 T HN 0.437 nan 8.240 nan 0.000 0.460 363 M N 2.544 122.177 119.600 0.054 0.000 2.311 363 M HA 0.823 5.302 4.480 -0.003 0.000 0.325 363 M C -0.313 176.018 176.300 0.051 0.000 1.061 363 M CA -0.685 54.644 55.300 0.047 0.000 0.957 363 M CB 2.170 34.778 32.600 0.013 0.000 1.646 363 M HN 0.734 nan 8.290 nan 0.000 0.434 364 A N 4.003 126.864 122.820 0.069 0.000 2.371 364 A HA 0.965 5.284 4.320 -0.003 0.000 0.311 364 A C -1.197 176.416 177.584 0.049 0.000 1.068 364 A CA -0.649 51.423 52.037 0.057 0.000 0.744 364 A CB 1.314 20.359 19.000 0.075 0.000 1.239 364 A HN 0.932 nan 8.150 nan 0.000 0.435 365 I N 2.896 123.490 120.570 0.040 0.000 2.649 365 I HA 0.361 4.529 4.170 -0.003 0.000 0.289 365 I C -2.671 173.471 176.117 0.042 0.000 1.222 365 I CA -2.182 59.144 61.300 0.043 0.000 1.046 365 I CB 3.110 41.133 38.000 0.039 0.000 1.272 365 I HN 0.452 nan 8.210 nan 0.000 0.425 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 63.130 63.100 0.051 0.000 0.800 366 P CB 0.000 31.725 31.700 0.042 0.000 0.726