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 3gif_1_A DATA FIRST_RESID 155 DATA SEQUENCE KERERLEEKL EDANERIAEL VKLEERQRIA RDLEDTLGQK LSLIGLKSDL DATA SEQUENCE ARKLIYKDPE QAARELKSVQ QTARTSLNEV RKIVSSMKGI RLKDELINIK DATA SEQUENCE QILEAADIMF IYEEEKWPEN ISLLNENILS MCLKEAVTNV VKHSQAKTCR DATA SEQUENCE VDIQQLWKEV VITVSDDGTF KGEXXXXXXX HGLLGMRERL EFANGSLHID DATA SEQUENCE TENGTKLTMA IPNN 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 0.000 176.599 176.600 -0.001 0.000 0.988 155 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 155 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 156 E N -0.123 120.077 120.200 -0.001 0.000 2.431 156 E HA 0.189 4.539 4.350 -0.001 0.000 0.200 156 E C 1.928 178.528 176.600 -0.001 0.000 0.995 156 E CA 1.414 57.814 56.400 -0.001 0.000 0.915 156 E CB -0.582 29.118 29.700 -0.000 0.000 0.930 156 E HN 0.754 nan 8.360 nan 0.000 0.496 157 R N 1.623 122.122 120.500 -0.001 0.000 2.204 157 R HA -0.261 4.078 4.340 -0.001 0.000 0.253 157 R C 2.049 178.348 176.300 -0.002 0.000 1.172 157 R CA 2.036 58.136 56.100 -0.001 0.000 0.994 157 R CB -1.182 29.118 30.300 -0.000 0.000 0.874 157 R HN 0.749 nan 8.270 nan 0.000 0.462 158 E N -0.455 119.744 120.200 -0.003 0.000 2.005 158 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 158 E C 2.805 179.403 176.600 -0.004 0.000 0.987 158 E CA 1.271 57.668 56.400 -0.004 0.000 0.814 158 E CB -0.568 29.129 29.700 -0.004 0.000 0.772 158 E HN 0.619 nan 8.360 nan 0.000 0.453 159 R N 1.284 121.783 120.500 -0.003 0.000 2.140 159 R HA -0.205 4.134 4.340 -0.001 0.000 0.250 159 R C 2.301 178.599 176.300 -0.002 0.000 1.150 159 R CA 2.006 58.105 56.100 -0.002 0.000 0.966 159 R CB -1.720 28.579 30.300 -0.002 0.000 0.869 159 R HN 0.130 nan 8.270 nan 0.000 0.445 160 L N 1.338 122.561 121.223 -0.001 0.000 2.005 160 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 160 L C 2.827 179.696 176.870 -0.001 0.000 1.072 160 L CA 2.724 57.563 54.840 -0.000 0.000 0.744 160 L CB -0.623 41.437 42.059 0.001 0.000 0.895 160 L HN 0.739 nan 8.230 nan 0.000 0.433 161 E N -1.130 119.069 120.200 -0.002 0.000 2.219 161 E HA -0.267 4.083 4.350 -0.001 0.000 0.198 161 E C 1.663 178.260 176.600 -0.005 0.000 0.998 161 E CA 1.857 58.255 56.400 -0.004 0.000 0.818 161 E CB -0.423 29.273 29.700 -0.006 0.000 0.741 161 E HN 0.633 nan 8.360 nan 0.000 0.477 162 E N 0.553 120.749 120.200 -0.005 0.000 2.340 162 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 162 E C 1.682 178.280 176.600 -0.004 0.000 0.996 162 E CA 0.270 56.666 56.400 -0.006 0.000 0.869 162 E CB 0.191 29.887 29.700 -0.007 0.000 0.835 162 E HN 0.257 nan 8.360 nan 0.000 0.493 163 K N 0.613 121.012 120.400 -0.002 0.000 2.155 163 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 163 K C 2.029 178.630 176.600 0.002 0.000 1.052 163 K CA 0.625 56.912 56.287 0.000 0.000 0.948 163 K CB 0.097 32.598 32.500 0.001 0.000 0.728 163 K HN 0.097 nan 8.250 nan 0.000 0.448 164 L N 1.135 122.359 121.223 0.002 0.000 2.093 164 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 164 L C 3.017 179.889 176.870 0.003 0.000 1.085 164 L CA 1.772 56.615 54.840 0.004 0.000 0.755 164 L CB -0.775 41.286 42.059 0.004 0.000 0.904 164 L HN 0.388 nan 8.230 nan 0.000 0.435 165 E N 0.351 120.549 120.200 -0.002 0.000 2.047 165 E HA -0.321 4.029 4.350 -0.001 0.000 0.191 165 E C 1.674 178.273 176.600 -0.002 0.000 0.987 165 E CA 1.614 58.010 56.400 -0.007 0.000 0.799 165 E CB -0.929 28.763 29.700 -0.014 0.000 0.752 165 E HN 0.604 nan 8.360 nan 0.000 0.449 166 D N -0.253 120.146 120.400 -0.001 0.000 2.106 166 D HA -0.085 4.555 4.640 -0.001 0.000 0.191 166 D C 2.120 178.423 176.300 0.005 0.000 0.997 166 D CA 2.380 56.381 54.000 0.001 0.000 0.834 166 D CB -0.220 40.580 40.800 0.000 0.000 0.956 166 D HN 0.436 nan 8.370 nan 0.000 0.448 167 A N 0.064 122.889 122.820 0.007 0.000 1.898 167 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 167 A C 2.142 179.736 177.584 0.016 0.000 1.181 167 A CA 1.358 53.401 52.037 0.011 0.000 0.620 167 A CB -0.706 18.300 19.000 0.011 0.000 0.819 167 A HN 0.255 nan 8.150 nan 0.000 0.442 168 N N -0.159 118.552 118.700 0.019 0.000 2.137 168 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 168 N C 1.863 177.391 175.510 0.030 0.000 1.017 168 N CA 2.000 55.068 53.050 0.030 0.000 0.859 168 N CB -0.342 38.163 38.487 0.029 0.000 1.002 168 N HN 0.730 nan 8.380 nan 0.000 0.428 169 E N 1.289 121.500 120.200 0.018 0.000 2.107 169 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 169 E C 2.103 178.715 176.600 0.020 0.000 0.982 169 E CA 1.024 57.434 56.400 0.017 0.000 0.809 169 E CB -0.484 29.219 29.700 0.005 0.000 0.756 169 E HN 0.460 nan 8.360 nan 0.000 0.459 170 R N -0.328 120.182 120.500 0.016 0.000 2.075 170 R HA 0.129 4.469 4.340 -0.001 0.000 0.232 170 R C 2.604 178.915 176.300 0.018 0.000 1.126 170 R CA 1.331 57.440 56.100 0.015 0.000 0.963 170 R CB -0.418 29.889 30.300 0.011 0.000 0.858 170 R HN 0.415 nan 8.270 nan 0.000 0.435 171 I N 0.970 121.553 120.570 0.021 0.000 2.151 171 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 171 I C 2.623 178.757 176.117 0.028 0.000 1.080 171 I CA 1.314 62.628 61.300 0.023 0.000 1.339 171 I CB -0.684 37.332 38.000 0.027 0.000 1.039 171 I HN 0.235 nan 8.210 nan 0.000 0.409 172 A N 1.850 124.693 122.820 0.038 0.000 1.863 172 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 172 A C 2.230 179.834 177.584 0.034 0.000 1.233 172 A CA 2.632 54.698 52.037 0.048 0.000 0.655 172 A CB -1.138 17.895 19.000 0.055 0.000 0.839 172 A HN 0.673 nan 8.150 nan 0.000 0.454 173 E N 0.089 120.304 120.200 0.026 0.000 2.204 173 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 173 E C 1.919 178.528 176.600 0.016 0.000 0.990 173 E CA 1.329 57.741 56.400 0.019 0.000 0.821 173 E CB -0.546 29.163 29.700 0.015 0.000 0.750 173 E HN 0.637 nan 8.360 nan 0.000 0.477 174 L N 1.468 122.700 121.223 0.015 0.000 2.005 174 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 174 L C 2.885 179.761 176.870 0.011 0.000 1.072 174 L CA 1.354 56.201 54.840 0.012 0.000 0.744 174 L CB -0.788 41.278 42.059 0.010 0.000 0.895 174 L HN 0.157 nan 8.230 nan 0.000 0.433 175 V N -0.629 119.293 119.914 0.013 0.000 2.343 175 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 175 V C 2.561 178.661 176.094 0.010 0.000 1.051 175 V CA 2.002 64.308 62.300 0.010 0.000 1.036 175 V CB -0.481 31.347 31.823 0.008 0.000 0.654 175 V HN 0.465 nan 8.190 nan 0.000 0.451 176 K N -0.320 120.090 120.400 0.016 0.000 2.020 176 K HA -0.185 4.135 4.320 -0.001 0.000 0.212 176 K C 2.198 178.806 176.600 0.012 0.000 1.050 176 K CA 2.551 58.848 56.287 0.017 0.000 0.929 176 K CB -0.390 32.124 32.500 0.023 0.000 0.714 176 K HN 0.608 nan 8.250 nan 0.000 0.443 177 L N 0.287 121.516 121.223 0.011 0.000 2.141 177 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 177 L C 2.510 179.384 176.870 0.006 0.000 1.094 177 L CA 1.153 55.998 54.840 0.008 0.000 0.763 177 L CB -0.344 41.719 42.059 0.008 0.000 0.908 177 L HN 0.376 nan 8.230 nan 0.000 0.437 178 E N 0.314 120.517 120.200 0.005 0.000 2.106 178 E HA -0.272 4.078 4.350 -0.001 0.000 0.192 178 E C 2.020 178.621 176.600 0.002 0.000 0.984 178 E CA 1.083 57.485 56.400 0.003 0.000 0.806 178 E CB 0.224 29.925 29.700 0.002 0.000 0.750 178 E HN 0.283 nan 8.360 nan 0.000 0.458 179 E N 0.819 121.020 120.200 0.002 0.000 2.072 179 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 179 E C 2.027 178.629 176.600 0.003 0.000 0.982 179 E CA 1.224 57.624 56.400 0.001 0.000 0.803 179 E CB -0.143 29.557 29.700 0.001 0.000 0.755 179 E HN 0.161 nan 8.360 nan 0.000 0.453 180 R N -0.027 120.476 120.500 0.005 0.000 2.091 180 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 180 R C 2.305 178.607 176.300 0.004 0.000 1.136 180 R CA 1.938 58.041 56.100 0.005 0.000 0.959 180 R CB -0.124 30.180 30.300 0.007 0.000 0.856 180 R HN 0.258 nan 8.270 nan 0.000 0.437 181 Q N -0.248 119.554 119.800 0.003 0.000 2.050 181 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 181 Q C 2.248 178.249 176.000 0.002 0.000 0.980 181 Q CA 1.789 57.593 55.803 0.002 0.000 0.840 181 Q CB -0.225 28.515 28.738 0.002 0.000 0.898 181 Q HN 0.298 nan 8.270 nan 0.000 0.424 182 R N 0.789 121.289 120.500 0.001 0.000 2.091 182 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 182 R C 2.024 178.324 176.300 0.000 0.000 1.136 182 R CA 1.390 57.490 56.100 0.000 0.000 0.959 182 R CB -0.199 30.101 30.300 -0.001 0.000 0.856 182 R HN 0.283 nan 8.270 nan 0.000 0.437 183 I N 0.480 121.051 120.570 0.001 0.000 2.439 183 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 183 I C 2.472 178.590 176.117 0.001 0.000 1.139 183 I CA 0.934 62.234 61.300 0.001 0.000 1.438 183 I CB -0.322 37.679 38.000 0.002 0.000 1.085 183 I HN 0.280 nan 8.210 nan 0.000 0.427 184 A N 1.195 124.016 122.820 0.002 0.000 1.930 184 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 184 A C 2.703 180.287 177.584 0.001 0.000 1.175 184 A CA 2.033 54.072 52.037 0.002 0.000 0.627 184 A CB -0.816 18.185 19.000 0.002 0.000 0.815 184 A HN 0.407 nan 8.150 nan 0.000 0.443 185 R N 0.183 120.684 120.500 0.001 0.000 2.066 185 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 185 R C 1.768 178.068 176.300 0.000 0.000 1.131 185 R CA 1.929 58.030 56.100 0.001 0.000 0.955 185 R CB -1.671 28.630 30.300 0.000 0.000 0.851 185 R HN 0.566 nan 8.270 nan 0.000 0.432 186 D N 0.745 121.145 120.400 0.000 0.000 2.149 186 D HA -0.095 4.544 4.640 -0.001 0.000 0.198 186 D C 1.929 178.229 176.300 0.000 0.000 0.990 186 D CA 1.235 55.235 54.000 -0.000 0.000 0.839 186 D CB -0.038 40.762 40.800 -0.000 0.000 0.948 186 D HN 0.427 nan 8.370 nan 0.000 0.460 187 L N 0.520 121.743 121.223 0.001 0.000 2.068 187 L HA -0.092 4.248 4.340 -0.001 0.000 0.204 187 L C 2.377 179.247 176.870 0.001 0.000 1.076 187 L CA 0.792 55.632 54.840 0.001 0.000 0.753 187 L CB -0.340 41.720 42.059 0.002 0.000 0.910 187 L HN -0.056 nan 8.230 nan 0.000 0.439 188 E N 0.612 120.813 120.200 0.001 0.000 2.068 188 E HA -0.285 4.065 4.350 -0.001 0.000 0.207 188 E C 1.743 178.343 176.600 0.000 0.000 1.032 188 E CA 1.855 58.255 56.400 0.001 0.000 0.839 188 E CB -0.470 29.231 29.700 0.001 0.000 0.758 188 E HN 0.461 nan 8.360 nan 0.000 0.457 189 D N -0.733 119.667 120.400 0.000 0.000 2.218 189 D HA -0.091 4.548 4.640 -0.001 0.000 0.204 189 D C 1.945 178.245 176.300 -0.000 0.000 0.976 189 D CA 1.921 55.921 54.000 -0.000 0.000 0.853 189 D CB -0.087 40.713 40.800 -0.000 0.000 0.939 189 D HN 0.393 nan 8.370 nan 0.000 0.481 190 T N -2.169 112.385 114.554 -0.000 0.000 3.480 190 T HA 0.136 4.486 4.350 -0.001 0.000 0.229 190 T C 2.155 176.855 174.700 -0.000 0.000 0.944 190 T CA -0.341 61.758 62.100 -0.000 0.000 1.388 190 T CB -0.646 68.222 68.868 -0.001 0.000 1.180 190 T HN -0.027 nan 8.240 nan 0.000 0.414 191 L N 1.537 122.760 121.223 0.000 0.000 2.127 191 L HA 0.028 4.368 4.340 -0.001 0.000 0.211 191 L C 2.983 179.853 176.870 0.000 0.000 1.089 191 L CA 1.623 56.463 54.840 0.000 0.000 0.757 191 L CB -0.948 41.111 42.059 0.001 0.000 0.899 191 L HN 0.637 nan 8.230 nan 0.000 0.434 192 G N -1.216 107.584 108.800 0.001 0.000 2.394 192 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 192 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 192 G C 1.480 176.380 174.900 0.001 0.000 1.165 192 G CA 0.069 45.169 45.100 0.001 0.000 0.784 192 G HN 0.341 nan 8.290 nan 0.000 0.535 193 Q N 0.404 120.204 119.800 0.000 0.000 2.020 193 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 193 Q C 2.609 178.609 176.000 -0.000 0.000 0.982 193 Q CA 1.165 56.968 55.803 0.000 0.000 0.838 193 Q CB -0.241 28.497 28.738 -0.000 0.000 0.899 193 Q HN 0.428 nan 8.270 nan 0.000 0.423 194 K N 0.771 121.170 120.400 -0.000 0.000 2.020 194 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 194 K C 2.312 178.911 176.600 -0.000 0.000 1.050 194 K CA 1.271 57.558 56.287 -0.000 0.000 0.929 194 K CB -0.440 32.060 32.500 -0.001 0.000 0.714 194 K HN 0.143 nan 8.250 nan 0.000 0.443 195 L N 0.904 122.127 121.223 0.000 0.000 1.997 195 L HA -0.285 4.055 4.340 -0.001 0.000 0.216 195 L C 2.600 179.470 176.870 0.000 0.000 1.074 195 L CA 1.369 56.209 54.840 0.000 0.000 0.763 195 L CB -0.729 41.330 42.059 0.001 0.000 0.890 195 L HN 0.128 nan 8.230 nan 0.000 0.434 196 S N -0.083 115.617 115.700 0.000 0.000 2.365 196 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 196 S C 1.869 176.469 174.600 0.000 0.000 1.039 196 S CA 1.607 59.807 58.200 0.001 0.000 1.033 196 S CB -0.425 62.776 63.200 0.001 0.000 0.887 196 S HN 0.270 nan 8.310 nan 0.000 0.447 197 L N 1.648 122.871 121.223 0.000 0.000 2.042 197 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 197 L C 1.883 178.752 176.870 -0.001 0.000 1.076 197 L CA 1.551 56.391 54.840 -0.000 0.000 0.749 197 L CB -0.641 41.417 42.059 -0.001 0.000 0.893 197 L HN 0.308 nan 8.230 nan 0.000 0.432 198 I N -0.800 119.769 120.570 -0.001 0.000 2.252 198 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 198 I C 2.425 178.541 176.117 -0.001 0.000 1.102 198 I CA 1.311 62.611 61.300 -0.001 0.000 1.385 198 I CB -0.850 37.150 38.000 -0.002 0.000 1.064 198 I HN 0.405 nan 8.210 nan 0.000 0.414 199 G N 0.699 109.499 108.800 -0.000 0.000 2.442 199 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 199 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 199 G C 1.684 176.584 174.900 0.000 0.000 1.141 199 G CA 0.598 45.699 45.100 0.000 0.000 0.763 199 G HN 0.256 nan 8.290 nan 0.000 0.554 200 L N -0.091 121.133 121.223 0.000 0.000 1.976 200 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 200 L C 3.030 179.900 176.870 0.000 0.000 1.071 200 L CA 1.535 56.376 54.840 0.001 0.000 0.746 200 L CB -0.333 41.727 42.059 0.001 0.000 0.890 200 L HN 0.143 nan 8.230 nan 0.000 0.432 201 K N -0.126 120.273 120.400 -0.001 0.000 2.026 201 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 201 K C 2.327 178.925 176.600 -0.003 0.000 1.048 201 K CA 1.804 58.089 56.287 -0.002 0.000 0.929 201 K CB -0.310 32.188 32.500 -0.003 0.000 0.713 201 K HN 0.399 nan 8.250 nan 0.000 0.439 202 S N 1.227 116.925 115.700 -0.004 0.000 2.399 202 S HA -0.204 4.265 4.470 -0.001 0.000 0.231 202 S C 1.801 176.399 174.600 -0.003 0.000 1.022 202 S CA 1.666 59.863 58.200 -0.005 0.000 0.983 202 S CB -0.219 62.978 63.200 -0.004 0.000 0.803 202 S HN 0.196 nan 8.310 nan 0.000 0.480 203 D N 1.267 121.667 120.400 -0.000 0.000 2.117 203 D HA -0.048 4.591 4.640 -0.001 0.000 0.198 203 D C 1.873 178.175 176.300 0.003 0.000 0.982 203 D CA 0.941 54.942 54.000 0.003 0.000 0.828 203 D CB -0.508 40.294 40.800 0.004 0.000 0.967 203 D HN 0.358 nan 8.370 nan 0.000 0.464 204 L N 0.958 122.182 121.223 0.002 0.000 1.990 204 L HA -0.134 4.206 4.340 -0.001 0.000 0.213 204 L C 2.257 179.127 176.870 -0.000 0.000 1.072 204 L CA 2.484 57.325 54.840 0.002 0.000 0.755 204 L CB -1.178 40.882 42.059 0.001 0.000 0.889 204 L HN 0.050 nan 8.230 nan 0.000 0.432 205 A N -0.480 122.336 122.820 -0.006 0.000 1.892 205 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 205 A C 2.563 180.135 177.584 -0.020 0.000 1.188 205 A CA 2.123 54.151 52.037 -0.015 0.000 0.631 205 A CB -0.754 18.235 19.000 -0.018 0.000 0.822 205 A HN 0.551 nan 8.150 nan 0.000 0.447 206 R N -0.546 119.947 120.500 -0.012 0.000 2.081 206 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 206 R C 1.971 178.273 176.300 0.003 0.000 1.131 206 R CA 1.594 57.687 56.100 -0.012 0.000 0.960 206 R CB -0.162 30.138 30.300 0.001 0.000 0.856 206 R HN 0.295 nan 8.270 nan 0.000 0.436 207 K N 0.606 121.015 120.400 0.015 0.000 2.113 207 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 207 K C 1.887 178.509 176.600 0.037 0.000 1.047 207 K CA 1.257 57.563 56.287 0.032 0.000 0.928 207 K CB -0.235 32.279 32.500 0.024 0.000 0.716 207 K HN 0.342 nan 8.250 nan 0.000 0.446 208 L N 0.671 121.901 121.223 0.011 0.000 2.591 208 L HA 0.102 4.441 4.340 -0.001 0.000 0.228 208 L C 1.976 178.828 176.870 -0.029 0.000 1.133 208 L CA -0.214 54.630 54.840 0.006 0.000 0.880 208 L CB -0.294 41.763 42.059 -0.003 0.000 1.033 208 L HN 0.031 nan 8.230 nan 0.000 0.450 209 I N -0.325 120.196 120.570 -0.082 0.000 2.068 209 I HA -0.391 3.779 4.170 -0.001 0.000 0.238 209 I C 2.324 178.247 176.117 -0.324 0.000 1.046 209 I CA 2.128 63.281 61.300 -0.246 0.000 1.306 209 I CB -0.330 37.432 38.000 -0.396 0.000 1.023 209 I HN 0.215 nan 8.210 nan 0.000 0.399 210 Y N 0.521 120.821 120.300 0.000 0.000 2.206 210 Y HA -0.147 4.403 4.550 -0.001 0.000 0.292 210 Y C 2.799 178.699 175.900 0.000 0.000 1.123 210 Y CA 1.537 59.637 58.100 0.000 0.000 1.142 210 Y CB -1.172 37.288 38.460 0.000 0.000 1.006 210 Y HN 0.061 nan 8.280 nan 0.000 0.518 211 K N 0.012 120.507 120.400 0.158 0.000 1.991 211 K HA -0.135 4.185 4.320 -0.001 0.000 0.212 211 K C 0.661 177.290 176.600 0.049 0.000 1.049 211 K CA 2.146 58.487 56.287 0.090 0.000 0.932 211 K CB -0.661 31.879 32.500 0.068 0.000 0.717 211 K HN 0.281 nan 8.250 nan 0.000 0.441 212 D N -1.319 119.097 120.400 0.026 0.000 2.517 212 D HA 0.321 4.961 4.640 -0.001 0.000 0.263 212 D C -2.400 173.894 176.300 -0.010 0.000 1.233 212 D CA -2.190 51.816 54.000 0.009 0.000 0.849 212 D CB 1.347 42.152 40.800 0.009 0.000 1.261 212 D HN -0.070 nan 8.370 nan 0.000 0.516 213 P HA -0.193 nan 4.420 nan 0.000 0.218 213 P C 1.067 178.350 177.300 -0.030 0.000 1.154 213 P CA 1.341 64.415 63.100 -0.042 0.000 0.872 213 P CB 0.482 32.159 31.700 -0.039 0.000 0.790 214 E N -1.157 119.033 120.200 -0.017 0.000 2.072 214 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 214 E C 2.165 178.757 176.600 -0.013 0.000 0.985 214 E CA 0.865 57.256 56.400 -0.014 0.000 0.801 214 E CB -0.338 29.357 29.700 -0.008 0.000 0.750 214 E HN 0.120 nan 8.360 nan 0.000 0.452 215 Q N 0.592 120.386 119.800 -0.010 0.000 2.170 215 Q HA -0.105 4.235 4.340 -0.001 0.000 0.203 215 Q C 1.797 177.789 176.000 -0.013 0.000 0.976 215 Q CA 1.661 57.458 55.803 -0.009 0.000 0.858 215 Q CB -0.275 28.460 28.738 -0.004 0.000 0.907 215 Q HN 0.271 nan 8.270 nan 0.000 0.433 216 A N -0.083 122.725 122.820 -0.020 0.000 1.872 216 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 216 A C 2.263 179.832 177.584 -0.026 0.000 1.187 216 A CA 1.665 53.686 52.037 -0.027 0.000 0.614 216 A CB -1.081 17.893 19.000 -0.044 0.000 0.826 216 A HN 0.443 nan 8.150 nan 0.000 0.442 217 A N -0.183 122.621 122.820 -0.027 0.000 1.908 217 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 217 A C 2.249 179.823 177.584 -0.017 0.000 1.181 217 A CA 1.706 53.729 52.037 -0.023 0.000 0.627 217 A CB -0.495 18.491 19.000 -0.022 0.000 0.818 217 A HN 0.548 nan 8.150 nan 0.000 0.445 218 R N -0.610 119.882 120.500 -0.014 0.000 2.080 218 R HA -0.131 4.208 4.340 -0.001 0.000 0.236 218 R C 2.174 178.468 176.300 -0.010 0.000 1.137 218 R CA 1.457 57.551 56.100 -0.010 0.000 0.943 218 R CB -0.341 29.954 30.300 -0.008 0.000 0.846 218 R HN 0.503 nan 8.270 nan 0.000 0.431 219 E N 0.883 121.077 120.200 -0.010 0.000 2.114 219 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 219 E C 2.083 178.677 176.600 -0.010 0.000 1.008 219 E CA 1.264 57.659 56.400 -0.009 0.000 0.810 219 E CB -0.317 29.377 29.700 -0.010 0.000 0.739 219 E HN 0.393 nan 8.360 nan 0.000 0.456 220 L N 0.239 121.454 121.223 -0.013 0.000 2.201 220 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 220 L C 2.401 179.264 176.870 -0.011 0.000 1.105 220 L CA 0.946 55.778 54.840 -0.013 0.000 0.775 220 L CB -0.225 41.824 42.059 -0.017 0.000 0.913 220 L HN 0.045 nan 8.230 nan 0.000 0.440 221 K N -0.569 119.825 120.400 -0.010 0.000 2.057 221 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 221 K C 2.437 179.033 176.600 -0.007 0.000 1.050 221 K CA 1.236 57.518 56.287 -0.009 0.000 0.935 221 K CB -0.187 32.308 32.500 -0.008 0.000 0.715 221 K HN 0.002 nan 8.250 nan 0.000 0.439 222 S N 0.165 115.861 115.700 -0.007 0.000 2.365 222 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 222 S C 1.917 176.514 174.600 -0.005 0.000 1.039 222 S CA 1.345 59.542 58.200 -0.005 0.000 1.033 222 S CB -0.253 62.944 63.200 -0.005 0.000 0.887 222 S HN 0.095 nan 8.310 nan 0.000 0.447 223 V N 1.355 121.265 119.914 -0.006 0.000 2.332 223 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 223 V C 2.566 178.657 176.094 -0.005 0.000 1.055 223 V CA 2.046 64.343 62.300 -0.005 0.000 1.038 223 V CB -0.705 31.114 31.823 -0.006 0.000 0.651 223 V HN 0.529 nan 8.190 nan 0.000 0.450 224 Q N -0.768 119.028 119.800 -0.006 0.000 2.084 224 Q HA -0.268 4.072 4.340 -0.001 0.000 0.202 224 Q C 2.578 178.575 176.000 -0.005 0.000 0.978 224 Q CA 2.321 58.121 55.803 -0.005 0.000 0.844 224 Q CB -0.308 28.427 28.738 -0.006 0.000 0.898 224 Q HN 0.840 nan 8.270 nan 0.000 0.426 225 Q N 0.065 119.862 119.800 -0.005 0.000 2.079 225 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 225 Q C 1.946 177.944 176.000 -0.003 0.000 0.974 225 Q CA 1.969 57.770 55.803 -0.004 0.000 0.840 225 Q CB -1.456 27.279 28.738 -0.004 0.000 0.898 225 Q HN 0.611 nan 8.270 nan 0.000 0.430 226 T N -2.072 112.480 114.554 -0.003 0.000 2.951 226 T HA 0.238 4.588 4.350 -0.001 0.000 0.268 226 T C 2.079 176.777 174.700 -0.002 0.000 1.073 226 T CA 1.750 63.848 62.100 -0.003 0.000 1.134 226 T CB -0.359 68.508 68.868 -0.002 0.000 0.884 226 T HN 0.666 nan 8.240 nan 0.000 0.479 227 A N 1.651 124.469 122.820 -0.003 0.000 1.873 227 A HA 0.075 4.394 4.320 -0.001 0.000 0.215 227 A C 2.516 180.099 177.584 -0.002 0.000 1.186 227 A CA 1.490 53.525 52.037 -0.002 0.000 0.616 227 A CB -0.840 18.158 19.000 -0.003 0.000 0.823 227 A HN 0.541 nan 8.150 nan 0.000 0.442 228 R N -0.547 119.951 120.500 -0.003 0.000 2.122 228 R HA -0.201 4.139 4.340 -0.001 0.000 0.236 228 R C 2.565 178.863 176.300 -0.002 0.000 1.129 228 R CA 2.757 58.855 56.100 -0.003 0.000 0.925 228 R CB -0.795 29.503 30.300 -0.003 0.000 0.850 228 R HN 0.721 nan 8.270 nan 0.000 0.431 229 T N -2.207 112.345 114.554 -0.002 0.000 2.849 229 T HA -0.074 4.276 4.350 -0.001 0.000 0.270 229 T C 1.938 176.636 174.700 -0.002 0.000 1.066 229 T CA 1.783 63.881 62.100 -0.002 0.000 1.130 229 T CB -0.162 68.705 68.868 -0.002 0.000 0.864 229 T HN 0.138 nan 8.240 nan 0.000 0.481 230 S N 1.184 116.883 115.700 -0.002 0.000 2.371 230 S HA 0.110 4.579 4.470 -0.001 0.000 0.224 230 S C 1.803 176.402 174.600 -0.001 0.000 1.029 230 S CA 0.571 58.770 58.200 -0.001 0.000 0.978 230 S CB -0.554 62.646 63.200 -0.001 0.000 0.833 230 S HN 0.299 nan 8.310 nan 0.000 0.466 231 L N 3.062 124.284 121.223 -0.001 0.000 1.997 231 L HA -0.216 4.124 4.340 -0.001 0.000 0.216 231 L C 1.576 178.445 176.870 -0.001 0.000 1.074 231 L CA 1.783 56.622 54.840 -0.001 0.000 0.763 231 L CB -1.664 40.394 42.059 -0.001 0.000 0.890 231 L HN 0.346 nan 8.230 nan 0.000 0.434 232 N N -0.869 117.830 118.700 -0.002 0.000 2.025 232 N HA -0.260 4.480 4.740 -0.001 0.000 0.194 232 N C 1.741 177.250 175.510 -0.001 0.000 1.044 232 N CA 1.406 54.455 53.050 -0.002 0.000 0.851 232 N CB -0.259 38.226 38.487 -0.002 0.000 1.036 232 N HN 0.446 nan 8.380 nan 0.000 0.422 233 E N 0.519 120.719 120.200 -0.001 0.000 2.147 233 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 233 E C 1.801 178.401 176.600 -0.000 0.000 1.005 233 E CA 1.152 57.551 56.400 -0.001 0.000 0.810 233 E CB 0.132 29.832 29.700 -0.001 0.000 0.736 233 E HN 0.162 nan 8.360 nan 0.000 0.460 234 V N 0.244 120.158 119.914 -0.000 0.000 2.323 234 V HA -0.192 3.928 4.120 -0.001 0.000 0.244 234 V C 2.268 178.363 176.094 0.001 0.000 1.041 234 V CA 1.639 63.939 62.300 0.001 0.000 1.025 234 V CB -0.396 31.428 31.823 0.001 0.000 0.656 234 V HN 0.129 nan 8.190 nan 0.000 0.451 235 R N 0.496 120.996 120.500 0.000 0.000 2.103 235 R HA -0.179 4.160 4.340 -0.001 0.000 0.242 235 R C 2.234 178.535 176.300 0.000 0.000 1.142 235 R CA 1.695 57.795 56.100 0.000 0.000 0.960 235 R CB -0.638 29.662 30.300 -0.001 0.000 0.858 235 R HN 0.470 nan 8.270 nan 0.000 0.439 236 K N -0.010 120.390 120.400 -0.000 0.000 2.001 236 K HA 0.013 4.332 4.320 -0.001 0.000 0.208 236 K C 1.960 178.559 176.600 -0.000 0.000 1.048 236 K CA 1.269 57.555 56.287 -0.001 0.000 0.932 236 K CB -0.146 32.353 32.500 -0.002 0.000 0.715 236 K HN 0.032 nan 8.250 nan 0.000 0.437 237 I N 0.850 121.421 120.570 0.000 0.000 2.113 237 I HA -0.336 3.834 4.170 -0.001 0.000 0.242 237 I C 2.362 178.480 176.117 0.002 0.000 1.064 237 I CA 1.760 63.061 61.300 0.001 0.000 1.320 237 I CB -0.593 37.408 38.000 0.001 0.000 1.028 237 I HN 0.191 nan 8.210 nan 0.000 0.406 238 V N -1.222 118.694 119.914 0.003 0.000 2.453 238 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 238 V C 2.553 178.650 176.094 0.006 0.000 1.048 238 V CA 2.169 64.472 62.300 0.005 0.000 1.049 238 V CB -0.303 31.523 31.823 0.006 0.000 0.672 238 V HN 0.511 nan 8.190 nan 0.000 0.457 239 S N 0.473 116.175 115.700 0.004 0.000 2.368 239 S HA -0.229 4.241 4.470 -0.001 0.000 0.224 239 S C 2.314 176.916 174.600 0.004 0.000 1.029 239 S CA 2.369 60.572 58.200 0.005 0.000 0.988 239 S CB -0.774 62.427 63.200 0.002 0.000 0.838 239 S HN 0.918 nan 8.310 nan 0.000 0.462 240 S N 0.682 116.383 115.700 0.002 0.000 2.355 240 S HA 0.002 4.471 4.470 -0.001 0.000 0.222 240 S C 2.050 176.651 174.600 0.001 0.000 1.031 240 S CA 1.377 59.577 58.200 0.000 0.000 0.993 240 S CB -0.565 62.634 63.200 -0.001 0.000 0.859 240 S HN 0.641 nan 8.310 nan 0.000 0.453 241 M N 0.503 120.104 119.600 0.003 0.000 2.460 241 M HA 0.019 4.499 4.480 -0.001 0.000 0.263 241 M C 1.982 178.286 176.300 0.006 0.000 1.071 241 M CA 1.048 56.350 55.300 0.003 0.000 1.096 241 M CB -0.091 32.511 32.600 0.004 0.000 1.408 241 M HN 0.281 nan 8.290 nan 0.000 0.463 242 K N 0.088 120.493 120.400 0.008 0.000 2.296 242 K HA 0.091 4.411 4.320 -0.001 0.000 0.200 242 K C 0.961 177.568 176.600 0.012 0.000 1.048 242 K CA 0.500 56.795 56.287 0.013 0.000 0.966 242 K CB -0.016 32.494 32.500 0.016 0.000 0.754 242 K HN 0.484 nan 8.250 nan 0.000 0.466 243 G N 1.662 110.466 108.800 0.007 0.000 2.741 243 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.222 243 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.222 243 G C -0.407 174.498 174.900 0.008 0.000 1.364 243 G CA -0.381 44.721 45.100 0.004 0.000 0.866 243 G HN 0.253 nan 8.290 nan 0.000 0.555 244 I N 0.500 121.073 120.570 0.006 0.000 2.634 244 I HA 0.496 4.666 4.170 -0.001 0.000 0.284 244 I C 0.718 176.850 176.117 0.024 0.000 1.124 244 I CA -0.501 60.804 61.300 0.010 0.000 1.417 244 I CB 0.378 38.380 38.000 0.002 0.000 1.396 244 I HN 0.550 nan 8.210 nan 0.000 0.571 245 R N 5.789 126.309 120.500 0.033 0.000 2.532 245 R HA 0.237 4.577 4.340 -0.001 0.000 0.295 245 R C 0.504 176.855 176.300 0.085 0.000 0.968 245 R CA -0.746 55.390 56.100 0.060 0.000 0.916 245 R CB 1.440 31.771 30.300 0.052 0.000 1.124 245 R HN 0.657 nan 8.270 nan 0.000 0.463 246 L N 3.343 124.651 121.223 0.141 0.000 2.017 246 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 246 L C 1.776 178.796 176.870 0.250 0.000 1.073 246 L CA 1.947 56.898 54.840 0.185 0.000 0.745 246 L CB -0.301 41.885 42.059 0.210 0.000 0.894 246 L HN 0.541 nan 8.230 nan 0.000 0.432 247 K N -0.429 120.144 120.400 0.289 0.000 2.089 247 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 247 K C 1.753 178.374 176.600 0.036 0.000 1.048 247 K CA 1.831 58.178 56.287 0.100 0.000 0.926 247 K CB -0.418 32.002 32.500 -0.134 0.000 0.714 247 K HN 0.497 nan 8.250 nan 0.000 0.448 248 D N 0.423 120.843 120.400 0.032 0.000 2.149 248 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 248 D C 1.881 178.180 176.300 -0.003 0.000 0.972 248 D CA 0.884 54.885 54.000 0.003 0.000 0.835 248 D CB 0.011 40.812 40.800 0.002 0.000 0.966 248 D HN 0.157 nan 8.370 nan 0.000 0.476 249 E N 0.978 121.187 120.200 0.015 0.000 2.153 249 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 249 E C 2.179 178.757 176.600 -0.036 0.000 0.988 249 E CA 0.279 56.673 56.400 -0.010 0.000 0.811 249 E CB -0.349 29.353 29.700 0.004 0.000 0.746 249 E HN 0.233 nan 8.360 nan 0.000 0.466 250 L N -0.215 121.001 121.223 -0.012 0.000 2.017 250 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 250 L C 2.234 179.045 176.870 -0.097 0.000 1.073 250 L CA 1.221 56.025 54.840 -0.060 0.000 0.745 250 L CB -0.290 41.750 42.059 -0.031 0.000 0.894 250 L HN 0.231 nan 8.230 nan 0.000 0.432 251 I N 0.067 120.601 120.570 -0.061 0.000 2.091 251 I HA -0.397 3.773 4.170 -0.001 0.000 0.239 251 I C 2.216 178.286 176.117 -0.078 0.000 1.061 251 I CA 1.605 62.873 61.300 -0.055 0.000 1.317 251 I CB -0.637 37.341 38.000 -0.038 0.000 1.031 251 I HN 0.364 nan 8.210 nan 0.000 0.401 252 N N 1.211 119.867 118.700 -0.074 0.000 2.049 252 N HA -0.238 4.502 4.740 -0.001 0.000 0.198 252 N C 1.808 177.244 175.510 -0.125 0.000 1.030 252 N CA 2.234 55.236 53.050 -0.081 0.000 0.870 252 N CB -0.834 37.614 38.487 -0.066 0.000 1.045 252 N HN 0.616 nan 8.380 nan 0.000 0.434 253 I N -1.138 119.326 120.570 -0.177 0.000 2.676 253 I HA -0.003 4.166 4.170 -0.001 0.000 0.259 253 I C 2.086 177.958 176.117 -0.408 0.000 1.194 253 I CA 1.125 62.264 61.300 -0.269 0.000 1.473 253 I CB -0.172 37.646 38.000 -0.303 0.000 1.096 253 I HN -0.022 nan 8.210 nan 0.000 0.443 254 K N 0.982 121.160 120.400 -0.370 0.000 2.026 254 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 254 K C 2.145 178.665 176.600 -0.133 0.000 1.048 254 K CA 1.707 57.823 56.287 -0.285 0.000 0.929 254 K CB -0.104 32.398 32.500 0.004 0.000 0.713 254 K HN 0.490 nan 8.250 nan 0.000 0.439 255 Q N 0.711 120.453 119.800 -0.098 0.000 1.927 255 Q HA -0.229 4.111 4.340 -0.001 0.000 0.210 255 Q C 2.311 178.266 176.000 -0.075 0.000 1.001 255 Q CA 2.116 57.882 55.803 -0.061 0.000 0.862 255 Q CB -0.596 28.109 28.738 -0.055 0.000 0.934 255 Q HN 0.405 nan 8.270 nan 0.000 0.420 256 I N 1.050 121.561 120.570 -0.099 0.000 2.121 256 I HA -0.369 3.801 4.170 -0.001 0.000 0.243 256 I C 2.565 178.629 176.117 -0.089 0.000 1.047 256 I CA 1.470 62.714 61.300 -0.092 0.000 1.308 256 I CB -0.582 37.353 38.000 -0.108 0.000 1.015 256 I HN 0.169 nan 8.210 nan 0.000 0.410 257 L N 0.337 121.482 121.223 -0.130 0.000 1.994 257 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 257 L C 3.234 180.090 176.870 -0.024 0.000 1.071 257 L CA 1.960 56.747 54.840 -0.089 0.000 0.745 257 L CB -1.372 40.602 42.059 -0.142 0.000 0.892 257 L HN 0.364 nan 8.230 nan 0.000 0.431 258 E N 0.585 120.780 120.200 -0.008 0.000 2.097 258 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 258 E C 2.181 178.788 176.600 0.012 0.000 1.000 258 E CA 1.839 58.256 56.400 0.029 0.000 0.804 258 E CB -0.864 28.861 29.700 0.042 0.000 0.740 258 E HN 0.602 nan 8.360 nan 0.000 0.454 259 A N -0.088 122.729 122.820 -0.006 0.000 2.067 259 A HA 0.536 4.856 4.320 -0.001 0.000 0.217 259 A C 2.451 180.029 177.584 -0.009 0.000 1.156 259 A CA 1.362 53.394 52.037 -0.008 0.000 0.683 259 A CB -0.034 18.957 19.000 -0.015 0.000 0.808 259 A HN 1.018 nan 8.150 nan 0.000 0.455 260 A N -0.743 122.068 122.820 -0.015 0.000 2.370 260 A HA 0.290 4.610 4.320 -0.001 0.000 0.238 260 A C 0.443 178.026 177.584 -0.000 0.000 1.289 260 A CA 0.405 52.435 52.037 -0.012 0.000 0.885 260 A CB -0.486 18.499 19.000 -0.024 0.000 0.961 260 A HN 0.443 nan 8.150 nan 0.000 0.499 261 D N 0.147 120.551 120.400 0.007 0.000 2.812 261 D HA -0.141 4.499 4.640 -0.001 0.000 0.237 261 D C -0.709 175.607 176.300 0.027 0.000 1.162 261 D CA 0.962 54.973 54.000 0.018 0.000 0.740 261 D CB -0.721 40.088 40.800 0.016 0.000 1.000 261 D HN 0.540 nan 8.370 nan 0.000 0.416 262 I N -0.354 120.237 120.570 0.036 0.000 2.582 262 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 262 I C 1.132 177.303 176.117 0.089 0.000 1.066 262 I CA -0.990 60.341 61.300 0.053 0.000 1.053 262 I CB 1.651 39.677 38.000 0.044 0.000 1.241 262 I HN 0.043 nan 8.210 nan 0.000 0.421 263 M N 5.500 125.155 119.600 0.092 0.000 2.227 263 M HA 0.321 4.800 4.480 -0.001 0.000 0.349 263 M C -1.105 175.307 176.300 0.186 0.000 1.443 263 M CA 0.365 55.732 55.300 0.112 0.000 1.110 263 M CB -0.412 32.231 32.600 0.071 0.000 1.773 263 M HN 0.498 nan 8.290 nan 0.000 0.463 264 F N 6.158 126.127 119.950 0.031 0.000 2.385 264 F HA 0.750 5.277 4.527 -0.001 0.000 0.360 264 F C -0.571 175.273 175.800 0.072 0.000 1.122 264 F CA -2.115 55.911 58.000 0.044 0.000 1.090 264 F CB 0.575 39.593 39.000 0.030 0.000 1.150 264 F HN 0.569 nan 8.300 nan 0.000 0.472 265 I N 7.665 128.121 120.570 -0.191 0.000 2.321 265 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 265 I C -1.493 174.428 176.117 -0.327 0.000 0.998 265 I CA -0.846 60.299 61.300 -0.259 0.000 1.227 265 I CB 1.138 39.109 38.000 -0.048 0.000 1.368 265 I HN 0.586 nan 8.210 nan 0.000 0.466 266 Y N 6.984 126.978 120.300 -0.509 0.000 2.422 266 Y HA 0.164 4.714 4.550 -0.000 0.000 0.344 266 Y C -0.244 175.557 175.900 -0.166 0.000 1.097 266 Y CA -1.025 56.862 58.100 -0.354 0.000 1.307 266 Y CB 0.793 38.922 38.460 -0.552 0.000 1.102 266 Y HN 0.602 nan 8.280 nan 0.000 0.520 267 E N 4.463 124.354 120.200 -0.514 0.000 2.265 267 E HA 0.033 4.382 4.350 -0.001 0.000 0.272 267 E C -0.677 175.512 176.600 -0.685 0.000 1.067 267 E CA -0.171 55.962 56.400 -0.446 0.000 0.900 267 E CB 1.135 30.685 29.700 -0.250 0.000 1.017 267 E HN 0.842 nan 8.360 nan 0.000 0.431 268 E N 3.623 123.558 120.200 -0.442 0.000 2.313 268 E HA 0.159 4.509 4.350 -0.001 0.000 0.276 268 E C -0.584 175.963 176.600 -0.087 0.000 1.031 268 E CA -0.167 56.089 56.400 -0.241 0.000 0.857 268 E CB 0.715 30.428 29.700 0.021 0.000 1.040 268 E HN 0.605 nan 8.360 nan 0.000 0.408 269 E N 1.884 122.095 120.200 0.018 0.000 2.433 269 E HA 0.314 4.664 4.350 -0.001 0.000 0.264 269 E C -0.876 175.801 176.600 0.127 0.000 0.960 269 E CA -0.961 55.464 56.400 0.041 0.000 0.866 269 E CB 0.437 30.132 29.700 -0.009 0.000 1.615 269 E HN 0.373 nan 8.360 nan 0.000 0.442 270 K N 1.596 122.050 120.400 0.089 0.000 1.895 270 K HA -0.095 4.225 4.320 -0.001 0.000 0.229 270 K C -0.512 176.155 176.600 0.112 0.000 1.161 270 K CA 0.367 56.718 56.287 0.106 0.000 1.288 270 K CB -1.039 31.496 32.500 0.058 0.000 0.962 270 K HN 0.393 nan 8.250 nan 0.000 0.326 271 W N 4.551 125.872 121.300 0.034 0.000 2.397 271 W HA 0.155 4.815 4.660 -0.001 0.000 0.327 271 W C -2.282 174.260 176.519 0.039 0.000 1.421 271 W CA -1.775 55.598 57.345 0.046 0.000 1.288 271 W CB 0.350 29.841 29.460 0.052 0.000 1.312 271 W HN 0.446 nan 8.180 nan 0.000 0.559 272 P HA 0.105 nan 4.420 nan 0.000 0.274 272 P C 0.053 177.346 177.300 -0.011 0.000 1.246 272 P CA 0.177 63.170 63.100 -0.177 0.000 0.795 272 P CB 1.020 32.556 31.700 -0.274 0.000 1.006 273 E N -0.485 119.734 120.200 0.032 0.000 2.441 273 E HA 0.101 4.450 4.350 -0.001 0.000 0.212 273 E C -0.134 176.507 176.600 0.068 0.000 0.840 273 E CA 0.118 56.574 56.400 0.093 0.000 1.143 273 E CB 0.353 30.101 29.700 0.079 0.000 1.153 273 E HN 0.363 nan 8.360 nan 0.000 0.539 274 N N 1.181 119.900 118.700 0.031 0.000 2.644 274 N HA 0.235 4.974 4.740 -0.001 0.000 0.313 274 N C -0.891 174.625 175.510 0.009 0.000 1.863 274 N CA 0.017 53.082 53.050 0.025 0.000 0.918 274 N CB 1.191 39.688 38.487 0.017 0.000 1.320 274 N HN 0.070 nan 8.380 nan 0.000 0.490 275 I N 1.622 122.200 120.570 0.013 0.000 2.312 275 I HA 0.064 4.233 4.170 -0.001 0.000 0.291 275 I C 1.043 177.171 176.117 0.018 0.000 1.031 275 I CA -0.460 60.839 61.300 -0.002 0.000 1.293 275 I CB 0.691 38.680 38.000 -0.019 0.000 1.403 275 I HN 0.115 nan 8.210 nan 0.000 0.484 276 S N 5.709 121.416 115.700 0.012 0.000 2.559 276 S HA 0.006 4.475 4.470 -0.001 0.000 0.282 276 S C 1.130 175.749 174.600 0.032 0.000 1.336 276 S CA -0.629 57.585 58.200 0.022 0.000 1.037 276 S CB 0.894 64.106 63.200 0.020 0.000 0.853 276 S HN 0.489 nan 8.310 nan 0.000 0.523 277 L N 1.524 122.769 121.223 0.037 0.000 2.042 277 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 277 L C 2.372 179.265 176.870 0.037 0.000 1.076 277 L CA 1.483 56.347 54.840 0.040 0.000 0.749 277 L CB -1.709 40.372 42.059 0.036 0.000 0.893 277 L HN 0.889 nan 8.230 nan 0.000 0.432 278 L N -0.339 120.909 121.223 0.040 0.000 2.012 278 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 278 L C 2.088 178.986 176.870 0.047 0.000 1.073 278 L CA 1.960 56.829 54.840 0.049 0.000 0.748 278 L CB -0.881 41.224 42.059 0.076 0.000 0.891 278 L HN 0.395 nan 8.230 nan 0.000 0.431 279 N N -0.946 117.779 118.700 0.042 0.000 2.309 279 N HA -0.209 4.531 4.740 -0.001 0.000 0.182 279 N C 1.700 177.218 175.510 0.014 0.000 1.018 279 N CA 0.976 54.044 53.050 0.029 0.000 0.876 279 N CB -0.022 38.472 38.487 0.012 0.000 0.972 279 N HN 0.568 nan 8.380 nan 0.000 0.434 280 E N 1.252 121.465 120.200 0.022 0.000 2.106 280 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 280 E C 1.312 177.928 176.600 0.026 0.000 0.984 280 E CA 1.091 57.508 56.400 0.028 0.000 0.806 280 E CB 0.158 29.893 29.700 0.058 0.000 0.750 280 E HN 0.274 nan 8.360 nan 0.000 0.458 281 N N 0.023 118.736 118.700 0.023 0.000 2.171 281 N HA -0.052 4.688 4.740 -0.001 0.000 0.184 281 N C 1.747 177.258 175.510 0.001 0.000 1.021 281 N CA 1.085 54.143 53.050 0.013 0.000 0.854 281 N CB 0.014 38.506 38.487 0.008 0.000 0.994 281 N HN 0.157 nan 8.380 nan 0.000 0.426 282 I N 0.362 120.934 120.570 0.004 0.000 2.226 282 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 282 I C 1.767 177.880 176.117 -0.007 0.000 1.100 282 I CA 0.954 62.252 61.300 -0.002 0.000 1.374 282 I CB -0.210 37.802 38.000 0.020 0.000 1.057 282 I HN 0.153 nan 8.210 nan 0.000 0.413 283 L N -0.016 121.203 121.223 -0.007 0.000 2.056 283 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 283 L C 2.671 179.535 176.870 -0.010 0.000 1.078 283 L CA 1.313 56.144 54.840 -0.016 0.000 0.749 283 L CB -0.515 41.526 42.059 -0.031 0.000 0.901 283 L HN 0.229 nan 8.230 nan 0.000 0.433 284 S N -0.577 115.123 115.700 0.000 0.000 2.399 284 S HA -0.186 4.284 4.470 -0.001 0.000 0.231 284 S C 1.914 176.506 174.600 -0.013 0.000 1.022 284 S CA 1.388 59.590 58.200 0.002 0.000 0.983 284 S CB -0.210 62.998 63.200 0.013 0.000 0.803 284 S HN 0.330 nan 8.310 nan 0.000 0.480 285 M N 0.635 120.225 119.600 -0.017 0.000 2.115 285 M HA -0.041 4.439 4.480 -0.001 0.000 0.261 285 M C 2.342 178.624 176.300 -0.029 0.000 1.079 285 M CA 1.010 56.295 55.300 -0.025 0.000 1.143 285 M CB -0.579 32.004 32.600 -0.029 0.000 1.332 285 M HN 0.334 nan 8.290 nan 0.000 0.421 286 C N 0.483 119.767 119.300 -0.027 0.000 2.398 286 C HA -0.185 4.274 4.460 -0.001 0.000 0.279 286 C C 2.660 177.632 174.990 -0.030 0.000 1.250 286 C CA 0.825 59.825 59.018 -0.029 0.000 1.786 286 C CB -1.247 26.477 27.740 -0.027 0.000 2.018 286 C HN 0.544 nan 8.230 nan 0.000 0.494 287 L N 1.204 122.411 121.223 -0.027 0.000 2.049 287 L HA 0.008 4.347 4.340 -0.001 0.000 0.203 287 L C 2.421 179.265 176.870 -0.043 0.000 1.074 287 L CA 1.925 56.748 54.840 -0.029 0.000 0.749 287 L CB -1.000 41.047 42.059 -0.020 0.000 0.907 287 L HN 0.216 nan 8.230 nan 0.000 0.439 288 K N -0.508 119.866 120.400 -0.044 0.000 2.020 288 K HA -0.303 4.016 4.320 -0.001 0.000 0.212 288 K C 2.138 178.705 176.600 -0.054 0.000 1.050 288 K CA 2.058 58.313 56.287 -0.054 0.000 0.929 288 K CB -0.153 32.319 32.500 -0.046 0.000 0.714 288 K HN 0.430 nan 8.250 nan 0.000 0.443 289 E N 0.306 120.478 120.200 -0.046 0.000 2.072 289 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 289 E C 1.626 178.200 176.600 -0.043 0.000 0.985 289 E CA 1.568 57.940 56.400 -0.046 0.000 0.801 289 E CB -0.296 29.376 29.700 -0.046 0.000 0.750 289 E HN 0.359 nan 8.360 nan 0.000 0.452 290 A N 0.260 123.057 122.820 -0.038 0.000 1.908 290 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 290 A C 2.505 180.071 177.584 -0.031 0.000 1.181 290 A CA 1.770 53.790 52.037 -0.027 0.000 0.627 290 A CB -0.795 18.191 19.000 -0.023 0.000 0.818 290 A HN 0.223 nan 8.150 nan 0.000 0.445 291 V N -0.173 119.711 119.914 -0.050 0.000 2.548 291 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 291 V C 2.675 178.725 176.094 -0.074 0.000 1.055 291 V CA 2.217 64.477 62.300 -0.066 0.000 1.065 291 V CB -1.095 30.665 31.823 -0.105 0.000 0.681 291 V HN 0.643 nan 8.190 nan 0.000 0.462 292 T N 0.548 115.057 114.554 -0.076 0.000 2.684 292 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 292 T C 1.809 176.432 174.700 -0.127 0.000 1.036 292 T CA 1.737 63.782 62.100 -0.092 0.000 1.148 292 T CB -0.372 68.448 68.868 -0.079 0.000 0.863 292 T HN 0.411 nan 8.240 nan 0.000 0.436 293 N N 0.783 119.427 118.700 -0.094 0.000 2.309 293 N HA -0.016 4.724 4.740 -0.001 0.000 0.182 293 N C 1.930 177.402 175.510 -0.064 0.000 1.018 293 N CA 0.453 53.449 53.050 -0.091 0.000 0.876 293 N CB -0.585 37.947 38.487 0.075 0.000 0.972 293 N HN 0.214 nan 8.380 nan 0.000 0.434 294 V N 0.797 120.691 119.914 -0.033 0.000 2.237 294 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 294 V C 2.290 178.367 176.094 -0.029 0.000 1.046 294 V CA 1.269 63.568 62.300 -0.002 0.000 1.007 294 V CB -0.520 31.301 31.823 -0.003 0.000 0.638 294 V HN 0.058 nan 8.190 nan 0.000 0.445 295 V N -0.518 119.356 119.914 -0.066 0.000 2.867 295 V HA -0.191 3.928 4.120 -0.001 0.000 0.260 295 V C 2.396 178.428 176.094 -0.104 0.000 1.099 295 V CA 1.879 64.137 62.300 -0.069 0.000 1.122 295 V CB -0.825 30.954 31.823 -0.074 0.000 0.708 295 V HN 0.458 nan 8.190 nan 0.000 0.490 296 K N -2.216 118.055 120.400 -0.216 0.000 2.335 296 K HA 0.149 4.469 4.320 -0.001 0.000 0.195 296 K C 1.768 178.230 176.600 -0.229 0.000 1.058 296 K CA 0.452 56.534 56.287 -0.343 0.000 0.988 296 K CB 0.053 32.152 32.500 -0.670 0.000 0.880 296 K HN 0.714 nan 8.250 nan 0.000 0.513 297 H N -1.538 117.554 119.070 0.037 0.000 3.091 297 H HA 0.251 4.806 4.556 -0.001 0.000 0.249 297 H C 2.079 177.442 175.328 0.058 0.000 0.985 297 H CA 1.212 57.289 56.048 0.047 0.000 1.177 297 H CB 0.294 30.098 29.762 0.070 0.000 1.456 297 H HN 0.351 nan 8.280 nan 0.000 0.467 298 S N 0.953 116.746 115.700 0.155 0.000 2.439 298 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 298 S C 1.023 175.676 174.600 0.089 0.000 1.029 298 S CA 0.557 58.836 58.200 0.132 0.000 0.946 298 S CB 0.042 63.310 63.200 0.113 0.000 0.797 298 S HN 0.404 nan 8.310 nan 0.000 0.504 299 Q N 0.684 120.523 119.800 0.065 0.000 2.437 299 Q HA -0.198 4.141 4.340 -0.001 0.000 0.274 299 Q C 0.313 176.342 176.000 0.048 0.000 1.165 299 Q CA 0.596 56.428 55.803 0.048 0.000 0.925 299 Q CB -2.922 25.843 28.738 0.044 0.000 1.327 299 Q HN 0.807 nan 8.270 nan 0.000 0.505 300 A N -0.045 122.807 122.820 0.053 0.000 2.406 300 A HA 0.301 4.621 4.320 -0.001 0.000 0.243 300 A C 1.008 178.619 177.584 0.045 0.000 1.082 300 A CA 0.320 52.388 52.037 0.051 0.000 0.786 300 A CB 0.906 19.940 19.000 0.056 0.000 1.029 300 A HN 0.207 nan 8.150 nan 0.000 0.495 301 K N -0.556 119.870 120.400 0.044 0.000 2.276 301 K HA 0.169 4.488 4.320 -0.001 0.000 0.198 301 K C 0.339 176.970 176.600 0.051 0.000 1.052 301 K CA 1.574 57.886 56.287 0.042 0.000 0.984 301 K CB 0.212 32.734 32.500 0.036 0.000 0.836 301 K HN 0.947 nan 8.250 nan 0.000 0.490 302 T N -1.212 113.375 114.554 0.057 0.000 2.900 302 T HA 0.516 4.866 4.350 -0.001 0.000 0.295 302 T C -1.146 173.606 174.700 0.086 0.000 1.044 302 T CA -0.662 61.482 62.100 0.073 0.000 0.995 302 T CB 1.626 70.530 68.868 0.061 0.000 1.072 302 T HN 0.232 nan 8.240 nan 0.000 0.473 303 C N 3.142 122.519 119.300 0.127 0.000 2.505 303 C HA 0.696 5.155 4.460 -0.001 0.000 0.342 303 C C -0.271 174.864 174.990 0.241 0.000 1.121 303 C CA -0.698 58.411 59.018 0.151 0.000 1.306 303 C CB 0.000 27.817 27.740 0.128 0.000 1.897 303 C HN 1.023 nan 8.230 nan 0.000 0.446 304 R N 4.911 125.518 120.500 0.179 0.000 2.346 304 R HA 0.779 5.119 4.340 -0.001 0.000 0.311 304 R C -1.478 174.959 176.300 0.229 0.000 0.983 304 R CA -0.309 55.904 56.100 0.188 0.000 0.880 304 R CB 1.403 31.756 30.300 0.088 0.000 1.100 304 R HN 0.621 nan 8.270 nan 0.000 0.453 305 V N 4.529 124.656 119.914 0.356 0.000 2.459 305 V HA 0.304 4.424 4.120 -0.001 0.000 0.295 305 V C -0.516 175.760 176.094 0.304 0.000 1.029 305 V CA -0.673 61.824 62.300 0.328 0.000 0.874 305 V CB 1.804 33.885 31.823 0.430 0.000 0.985 305 V HN 0.819 nan 8.190 nan 0.000 0.438 306 D N 4.772 125.275 120.400 0.172 0.000 2.256 306 D HA 0.557 5.196 4.640 -0.001 0.000 0.246 306 D C -0.681 175.681 176.300 0.104 0.000 1.042 306 D CA -0.185 53.876 54.000 0.100 0.000 0.841 306 D CB 2.957 43.773 40.800 0.027 0.000 1.223 306 D HN 0.335 nan 8.370 nan 0.000 0.470 307 I N 2.261 122.892 120.570 0.103 0.000 2.437 307 I HA 0.149 4.318 4.170 -0.001 0.000 0.279 307 I C -0.449 175.637 176.117 -0.052 0.000 1.028 307 I CA -0.423 60.890 61.300 0.022 0.000 1.142 307 I CB 0.986 39.005 38.000 0.032 0.000 1.266 307 I HN 0.008 nan 8.210 nan 0.000 0.461 308 Q N 4.536 124.298 119.800 -0.064 0.000 2.353 308 Q HA 0.434 4.773 4.340 -0.001 0.000 0.268 308 Q C -0.723 175.237 176.000 -0.067 0.000 1.045 308 Q CA -1.037 54.733 55.803 -0.054 0.000 0.811 308 Q CB 2.590 31.313 28.738 -0.025 0.000 1.305 308 Q HN 0.370 nan 8.270 nan 0.000 0.447 309 Q N 2.871 122.636 119.800 -0.058 0.000 2.276 309 Q HA 0.169 4.509 4.340 -0.001 0.000 0.267 309 Q C -1.330 174.682 176.000 0.019 0.000 1.135 309 Q CA 0.348 56.133 55.803 -0.031 0.000 0.910 309 Q CB 0.160 28.888 28.738 -0.017 0.000 1.271 309 Q HN 0.538 nan 8.270 nan 0.000 0.417 310 L N 3.860 125.102 121.223 0.032 0.000 2.387 310 L HA 0.294 4.634 4.340 -0.001 0.000 0.266 310 L C 1.482 178.447 176.870 0.158 0.000 1.059 310 L CA -0.952 53.948 54.840 0.100 0.000 0.801 310 L CB 0.511 42.627 42.059 0.094 0.000 1.223 310 L HN 0.869 nan 8.230 nan 0.000 0.456 311 W N 1.336 122.624 121.300 -0.020 0.000 2.335 311 W HA -0.148 4.512 4.660 -0.001 0.000 0.311 311 W C 1.321 177.829 176.519 -0.019 0.000 1.213 311 W CA 1.126 58.460 57.345 -0.017 0.000 1.274 311 W CB -0.499 28.954 29.460 -0.012 0.000 1.148 311 W HN 0.531 nan 8.180 nan 0.000 0.498 312 K N 0.845 121.005 120.400 -0.400 0.000 2.296 312 K HA -0.043 4.277 4.320 -0.001 0.000 0.200 312 K C 0.131 176.617 176.600 -0.190 0.000 1.048 312 K CA 1.189 57.222 56.287 -0.423 0.000 0.966 312 K CB 0.101 32.300 32.500 -0.503 0.000 0.754 312 K HN 0.370 nan 8.250 nan 0.000 0.466 313 E N -0.930 119.205 120.200 -0.107 0.000 2.392 313 E HA 0.253 4.603 4.350 -0.001 0.000 0.279 313 E C -1.162 175.403 176.600 -0.058 0.000 0.964 313 E CA -0.945 55.405 56.400 -0.084 0.000 0.777 313 E CB 1.621 31.270 29.700 -0.086 0.000 1.249 313 E HN -0.297 nan 8.360 nan 0.000 0.449 314 V N 1.561 121.431 119.914 -0.074 0.000 2.637 314 V HA 0.235 4.355 4.120 -0.001 0.000 0.296 314 V C -0.139 175.911 176.094 -0.074 0.000 1.046 314 V CA -0.283 61.964 62.300 -0.090 0.000 1.066 314 V CB 0.860 32.609 31.823 -0.124 0.000 0.968 314 V HN 0.500 nan 8.190 nan 0.000 0.483 315 V N 5.983 125.858 119.914 -0.065 0.000 2.735 315 V HA 0.556 4.676 4.120 -0.001 0.000 0.310 315 V C -0.322 175.745 176.094 -0.044 0.000 1.061 315 V CA -0.548 61.723 62.300 -0.049 0.000 0.913 315 V CB 2.109 33.916 31.823 -0.026 0.000 1.005 315 V HN 0.658 nan 8.190 nan 0.000 0.428 316 I N 3.519 124.069 120.570 -0.034 0.000 2.418 316 I HA 0.485 4.655 4.170 -0.001 0.000 0.287 316 I C 0.190 176.310 176.117 0.005 0.000 1.008 316 I CA -0.246 61.049 61.300 -0.008 0.000 1.104 316 I CB 2.333 40.326 38.000 -0.011 0.000 1.264 316 I HN 0.817 nan 8.210 nan 0.000 0.438 317 T N 3.622 118.192 114.554 0.028 0.000 2.925 317 T HA 0.771 5.121 4.350 -0.001 0.000 0.285 317 T C -0.635 174.097 174.700 0.053 0.000 1.021 317 T CA -0.626 61.492 62.100 0.029 0.000 1.042 317 T CB 1.999 70.883 68.868 0.028 0.000 1.037 317 T HN 0.224 nan 8.240 nan 0.000 0.481 318 V N 2.799 122.737 119.914 0.039 0.000 2.524 318 V HA 0.610 4.730 4.120 -0.001 0.000 0.297 318 V C -0.430 175.685 176.094 0.035 0.000 1.035 318 V CA -0.873 61.459 62.300 0.053 0.000 0.867 318 V CB 1.672 33.514 31.823 0.033 0.000 1.004 318 V HN 1.224 nan 8.190 nan 0.000 0.426 319 S N 2.581 118.313 115.700 0.052 0.000 2.542 319 S HA 0.913 5.383 4.470 -0.001 0.000 0.293 319 S C -1.193 173.436 174.600 0.049 0.000 1.089 319 S CA -0.953 57.268 58.200 0.035 0.000 0.961 319 S CB 2.263 65.482 63.200 0.032 0.000 1.062 319 S HN 0.946 nan 8.310 nan 0.000 0.483 320 D N -1.402 119.021 120.400 0.038 0.000 2.819 320 D HA 0.396 5.036 4.640 -0.001 0.000 0.232 320 D C -1.273 175.054 176.300 0.045 0.000 1.160 320 D CA -0.736 53.293 54.000 0.049 0.000 0.858 320 D CB 0.910 41.742 40.800 0.053 0.000 1.610 320 D HN 0.376 nan 8.370 nan 0.000 0.481 321 D N 1.242 121.671 120.400 0.048 0.000 3.085 321 D HA 0.331 4.971 4.640 -0.001 0.000 0.243 321 D C 0.390 176.721 176.300 0.052 0.000 1.232 321 D CA -0.549 53.478 54.000 0.045 0.000 0.913 321 D CB 0.165 40.989 40.800 0.040 0.000 1.108 321 D HN 0.490 nan 8.370 nan 0.000 0.468 322 G N -0.809 108.029 108.800 0.064 0.000 3.251 322 G HA2 0.555 4.515 3.960 -0.001 0.000 0.248 322 G HA3 0.555 4.515 3.960 -0.001 0.000 0.248 322 G C -0.686 174.274 174.900 0.099 0.000 1.320 322 G CA -0.721 44.425 45.100 0.076 0.000 0.982 322 G HN 0.221 nan 8.290 nan 0.000 0.575 323 T N -1.644 112.978 114.554 0.113 0.000 3.029 323 T HA 0.434 4.784 4.350 -0.001 0.000 0.346 323 T C -0.274 174.533 174.700 0.179 0.000 1.211 323 T CA -0.560 61.612 62.100 0.121 0.000 1.009 323 T CB -0.269 68.643 68.868 0.073 0.000 1.084 323 T HN 0.354 nan 8.240 nan 0.000 0.536 324 F N 3.178 123.147 119.950 0.031 0.000 2.506 324 F HA 0.331 4.857 4.527 -0.001 0.000 0.387 324 F C 1.186 176.991 175.800 0.009 0.000 1.053 324 F CA 0.180 58.195 58.000 0.026 0.000 1.083 324 F CB 0.089 39.103 39.000 0.024 0.000 1.010 324 F HN 0.851 nan 8.300 nan 0.000 0.551 325 K N 5.096 125.269 120.400 -0.378 0.000 2.890 325 K HA 0.456 4.775 4.320 -0.001 0.000 0.187 325 K C 1.386 177.513 176.600 -0.789 0.000 1.103 325 K CA 0.227 56.237 56.287 -0.461 0.000 1.284 325 K CB -1.350 30.997 32.500 -0.255 0.000 1.754 325 K HN 0.841 nan 8.250 nan 0.000 0.471 326 G N -0.622 107.835 108.800 -0.572 0.000 3.597 326 G HA2 0.363 4.322 3.960 -0.001 0.000 0.243 326 G HA3 0.363 4.322 3.960 -0.001 0.000 0.243 326 G C 0.448 175.131 174.900 -0.362 0.000 1.275 326 G CA 1.594 46.444 45.100 -0.417 0.000 0.878 326 G HN 1.712 nan 8.290 nan 0.000 0.611 336 G N 0.788 109.433 108.800 -0.259 0.000 2.529 336 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 336 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 336 G C 1.123 175.848 174.900 -0.292 0.000 1.177 336 G CA 1.423 46.384 45.100 -0.232 0.000 0.773 336 G HN 0.464 nan 8.290 nan 0.000 0.573 337 L N -0.165 120.731 121.223 -0.545 0.000 2.044 337 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 337 L C 2.764 179.590 176.870 -0.073 0.000 1.075 337 L CA 0.392 55.081 54.840 -0.252 0.000 0.747 337 L CB -0.469 41.487 42.059 -0.171 0.000 0.903 337 L HN 0.161 nan 8.230 nan 0.000 0.435 338 L N 0.225 121.480 121.223 0.054 0.000 2.043 338 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 338 L C 2.351 179.273 176.870 0.087 0.000 1.075 338 L CA 2.205 57.162 54.840 0.194 0.000 0.752 338 L CB -1.049 41.231 42.059 0.368 0.000 0.891 338 L HN 0.359 nan 8.230 nan 0.000 0.432 339 G N -0.132 108.695 108.800 0.045 0.000 2.440 339 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.218 339 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.218 339 G C 1.544 176.441 174.900 -0.004 0.000 1.154 339 G CA 1.024 46.132 45.100 0.014 0.000 0.767 339 G HN 0.399 nan 8.290 nan 0.000 0.552 340 M N 0.516 120.103 119.600 -0.020 0.000 2.175 340 M HA 0.016 4.496 4.480 -0.001 0.000 0.264 340 M C 3.112 179.411 176.300 -0.002 0.000 1.063 340 M CA 1.672 56.961 55.300 -0.019 0.000 1.119 340 M CB -0.471 32.110 32.600 -0.032 0.000 1.377 340 M HN 0.329 nan 8.290 nan 0.000 0.415 341 R N 1.035 121.542 120.500 0.012 0.000 2.148 341 R HA -0.082 4.258 4.340 -0.001 0.000 0.227 341 R C 1.622 177.944 176.300 0.037 0.000 1.103 341 R CA 1.794 57.908 56.100 0.024 0.000 0.983 341 R CB -1.422 28.904 30.300 0.043 0.000 0.874 341 R HN 0.577 nan 8.270 nan 0.000 0.451 342 E N -0.383 119.842 120.200 0.041 0.000 2.076 342 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 342 E C 2.410 179.052 176.600 0.070 0.000 0.979 342 E CA 0.869 57.302 56.400 0.055 0.000 0.807 342 E CB 0.043 29.767 29.700 0.040 0.000 0.761 342 E HN 0.543 nan 8.360 nan 0.000 0.454 343 R N 0.521 121.040 120.500 0.031 0.000 2.061 343 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 343 R C 2.491 178.857 176.300 0.109 0.000 1.140 343 R CA 1.001 57.118 56.100 0.029 0.000 0.940 343 R CB -0.465 29.824 30.300 -0.018 0.000 0.839 343 R HN 0.105 nan 8.270 nan 0.000 0.429 344 L N 0.621 121.878 121.223 0.056 0.000 2.051 344 L HA -0.267 4.073 4.340 -0.001 0.000 0.214 344 L C 2.508 179.412 176.870 0.056 0.000 1.076 344 L CA 1.526 56.389 54.840 0.039 0.000 0.758 344 L CB -0.383 41.671 42.059 -0.009 0.000 0.890 344 L HN 0.251 nan 8.230 nan 0.000 0.433 345 E N -0.116 120.124 120.200 0.067 0.000 2.058 345 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 345 E C 1.964 178.617 176.600 0.088 0.000 0.997 345 E CA 1.402 57.838 56.400 0.060 0.000 0.801 345 E CB -0.246 29.495 29.700 0.068 0.000 0.746 345 E HN 0.387 nan 8.360 nan 0.000 0.450 346 F N 0.031 119.971 119.950 -0.017 0.000 2.250 346 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 346 F C 1.584 177.372 175.800 -0.021 0.000 1.077 346 F CA 1.363 59.354 58.000 -0.015 0.000 1.348 346 F CB 0.023 39.016 39.000 -0.012 0.000 1.040 346 F HN 0.070 nan 8.300 nan 0.000 0.509 347 A N -0.154 122.718 122.820 0.087 0.000 2.387 347 A HA 0.223 4.542 4.320 -0.001 0.000 0.234 347 A C 0.622 178.165 177.584 -0.068 0.000 1.253 347 A CA 0.351 52.377 52.037 -0.017 0.000 0.894 347 A CB -0.829 18.223 19.000 0.088 0.000 0.963 347 A HN 0.594 nan 8.150 nan 0.000 0.508 348 N N -1.888 116.770 118.700 -0.071 0.000 2.861 348 N HA -0.140 4.599 4.740 -0.001 0.000 0.247 348 N C 0.402 175.876 175.510 -0.060 0.000 1.117 348 N CA 0.297 53.302 53.050 -0.074 0.000 0.703 348 N CB -1.118 37.310 38.487 -0.098 0.000 1.052 348 N HN 0.681 nan 8.380 nan 0.000 0.555 349 G N -0.966 107.807 108.800 -0.046 0.000 3.262 349 G HA2 0.862 4.822 3.960 -0.001 0.000 0.229 349 G HA3 0.862 4.822 3.960 -0.001 0.000 0.229 349 G C -0.893 173.967 174.900 -0.068 0.000 1.280 349 G CA 0.222 45.287 45.100 -0.060 0.000 0.951 349 G HN 0.559 nan 8.290 nan 0.000 0.589 350 S N -1.604 114.029 115.700 -0.112 0.000 2.552 350 S HA 0.610 5.079 4.470 -0.001 0.000 0.272 350 S C -1.504 172.943 174.600 -0.255 0.000 1.150 350 S CA -0.734 57.354 58.200 -0.185 0.000 0.849 350 S CB 1.535 64.573 63.200 -0.271 0.000 1.113 350 S HN 0.745 nan 8.310 nan 0.000 0.458 351 L N 1.697 122.771 121.223 -0.248 0.000 2.346 351 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 351 L C -1.323 175.443 176.870 -0.173 0.000 1.006 351 L CA -0.555 54.180 54.840 -0.175 0.000 0.817 351 L CB 1.720 43.751 42.059 -0.047 0.000 1.272 351 L HN 0.998 nan 8.230 nan 0.000 0.421 352 H N 4.442 123.501 119.070 -0.019 0.000 2.717 352 H HA 0.519 5.075 4.556 -0.001 0.000 0.366 352 H C -0.776 174.522 175.328 -0.049 0.000 1.132 352 H CA -0.877 55.156 56.048 -0.025 0.000 1.180 352 H CB 2.493 32.243 29.762 -0.019 0.000 1.678 352 H HN 0.440 nan 8.280 nan 0.000 0.537 353 I N 0.758 121.372 120.570 0.075 0.000 2.495 353 I HA 0.252 4.422 4.170 -0.001 0.000 0.277 353 I C -1.066 175.000 176.117 -0.085 0.000 1.045 353 I CA -0.660 60.605 61.300 -0.059 0.000 1.135 353 I CB 1.182 39.131 38.000 -0.085 0.000 1.241 353 I HN 0.469 nan 8.210 nan 0.000 0.469 354 D N 4.380 124.729 120.400 -0.085 0.000 2.373 354 D HA 0.228 4.867 4.640 -0.001 0.000 0.227 354 D C 1.116 177.348 176.300 -0.113 0.000 1.091 354 D CA -0.331 53.623 54.000 -0.076 0.000 0.840 354 D CB 1.609 42.386 40.800 -0.038 0.000 1.060 354 D HN 0.640 nan 8.370 nan 0.000 0.502 355 T N -0.184 114.311 114.554 -0.098 0.000 3.163 355 T HA 0.176 4.525 4.350 -0.001 0.000 0.252 355 T C 1.612 176.318 174.700 0.011 0.000 1.056 355 T CA 0.445 62.506 62.100 -0.066 0.000 0.947 355 T CB -0.018 68.865 68.868 0.025 0.000 1.016 355 T HN 0.342 nan 8.240 nan 0.000 0.554 356 E N 2.974 123.174 120.200 0.001 0.000 2.233 356 E HA -0.168 4.181 4.350 -0.001 0.000 0.199 356 E C 0.914 177.526 176.600 0.020 0.000 1.004 356 E CA 1.409 57.817 56.400 0.013 0.000 0.819 356 E CB -0.827 28.875 29.700 0.004 0.000 0.738 356 E HN 0.954 nan 8.360 nan 0.000 0.478 357 N N -2.109 116.602 118.700 0.018 0.000 3.153 357 N HA 0.415 5.155 4.740 -0.001 0.000 0.208 357 N C 0.081 175.608 175.510 0.028 0.000 1.462 357 N CA 0.369 53.435 53.050 0.027 0.000 0.754 357 N CB -0.007 38.493 38.487 0.022 0.000 1.558 357 N HN 1.110 nan 8.380 nan 0.000 0.605 358 G N 0.550 109.376 108.800 0.042 0.000 2.712 358 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.683 358 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.683 358 G C -0.992 173.910 174.900 0.003 0.000 1.320 358 G CA -0.454 44.672 45.100 0.044 0.000 0.847 358 G HN 0.681 nan 8.290 nan 0.000 0.553 359 T N 1.157 115.706 114.554 -0.009 0.000 2.723 359 T HA 0.535 4.885 4.350 -0.001 0.000 0.297 359 T C 0.325 174.971 174.700 -0.090 0.000 0.925 359 T CA -0.020 62.009 62.100 -0.118 0.000 1.030 359 T CB 1.369 70.186 68.868 -0.085 0.000 0.905 359 T HN 0.662 nan 8.240 nan 0.000 0.502 360 K N 4.112 124.443 120.400 -0.116 0.000 2.323 360 K HA 0.530 4.849 4.320 -0.001 0.000 0.259 360 K C -1.291 175.268 176.600 -0.068 0.000 0.947 360 K CA -0.786 55.464 56.287 -0.061 0.000 0.819 360 K CB 0.999 33.478 32.500 -0.034 0.000 1.109 360 K HN 0.511 nan 8.250 nan 0.000 0.429 361 L N 3.569 124.770 121.223 -0.037 0.000 2.356 361 L HA 0.391 4.730 4.340 -0.001 0.000 0.277 361 L C -0.740 176.124 176.870 -0.009 0.000 0.996 361 L CA -0.740 54.083 54.840 -0.030 0.000 0.822 361 L CB 2.221 44.258 42.059 -0.035 0.000 1.256 361 L HN 0.694 nan 8.230 nan 0.000 0.413 362 T N 3.971 118.523 114.554 -0.004 0.000 2.912 362 T HA 0.506 4.855 4.350 -0.001 0.000 0.326 362 T C -0.055 174.599 174.700 -0.077 0.000 1.080 362 T CA -0.348 61.743 62.100 -0.013 0.000 1.000 362 T CB 0.821 69.710 68.868 0.035 0.000 1.008 362 T HN 0.398 nan 8.240 nan 0.000 0.473 363 M N 3.271 122.831 119.600 -0.066 0.000 2.055 363 M HA 0.626 5.106 4.480 -0.001 0.000 0.346 363 M C -0.011 176.240 176.300 -0.081 0.000 1.074 363 M CA -0.587 54.664 55.300 -0.082 0.000 1.009 363 M CB 1.119 33.686 32.600 -0.054 0.000 1.423 363 M HN 0.595 nan 8.290 nan 0.000 0.410 364 A N 4.514 127.269 122.820 -0.109 0.000 2.337 364 A HA 0.952 5.271 4.320 -0.001 0.000 0.329 364 A C -1.058 176.477 177.584 -0.083 0.000 1.146 364 A CA -0.685 51.298 52.037 -0.089 0.000 0.800 364 A CB 1.324 20.268 19.000 -0.093 0.000 1.220 364 A HN 0.919 nan 8.150 nan 0.000 0.472 365 I N 1.970 122.497 120.570 -0.071 0.000 2.752 365 I HA 0.459 4.629 4.170 -0.001 0.000 0.295 365 I C -2.797 173.278 176.117 -0.070 0.000 1.219 365 I CA -2.652 58.610 61.300 -0.063 0.000 1.030 365 I CB 2.880 40.854 38.000 -0.044 0.000 1.259 365 I HN 0.391 nan 8.210 nan 0.000 0.423 366 P HA 0.113 nan 4.420 nan 0.000 0.266 366 P C 0.011 177.266 177.300 -0.074 0.000 1.193 366 P CA 0.126 63.174 63.100 -0.088 0.000 0.770 366 P CB 0.456 32.103 31.700 -0.089 0.000 0.836 367 N N 2.119 120.772 118.700 -0.079 0.000 2.043 367 N HA -0.186 4.553 4.740 -0.001 0.000 0.193 367 N C 0.566 176.049 175.510 -0.045 0.000 1.037 367 N CA 0.965 53.979 53.050 -0.060 0.000 0.851 367 N CB -0.350 38.105 38.487 -0.054 0.000 1.027 367 N HN 0.576 nan 8.380 nan 0.000 0.422 368 N N 0.000 118.670 118.700 -0.049 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 368 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 368 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667