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 3gig_1_A DATA FIRST_RESID 155 DATA SEQUENCE KERERLEEKL EDANERIAEL VKLEERQRIA RDLHDTLGQK LSLIGLKSDL DATA SEQUENCE ARKLIYKDPE QAARELKSVQ QTARTSLNEV RKIVSSMKGI RLKDELINIK DATA SEQUENCE QILEAADIMF IYEEEKWPEN ISLLNENILS MCLKEAVTNV VKHSQAKTCR DATA SEQUENCE VDIQQLWKEV VITVSDDGTF KGEENSFSXX 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 0.000 176.598 176.600 -0.004 0.000 0.988 155 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 155 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 156 E N 0.914 121.111 120.200 -0.004 0.000 2.085 156 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 156 E C 2.364 178.961 176.600 -0.005 0.000 0.994 156 E CA 3.056 59.453 56.400 -0.004 0.000 0.801 156 E CB -1.167 28.530 29.700 -0.005 0.000 0.743 156 E HN 0.540 nan 8.360 nan 0.000 0.453 157 R N 0.039 120.536 120.500 -0.005 0.000 2.120 157 R HA 0.080 4.420 4.340 -0.000 0.000 0.234 157 R C 2.563 178.860 176.300 -0.006 0.000 1.123 157 R CA 2.521 58.617 56.100 -0.006 0.000 0.975 157 R CB -1.609 28.687 30.300 -0.007 0.000 0.866 157 R HN 0.812 nan 8.270 nan 0.000 0.446 158 E N 0.123 120.320 120.200 -0.005 0.000 2.028 158 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 158 E C 2.594 179.191 176.600 -0.004 0.000 0.984 158 E CA 2.205 58.602 56.400 -0.005 0.000 0.800 158 E CB -1.173 28.524 29.700 -0.004 0.000 0.758 158 E HN 0.827 nan 8.360 nan 0.000 0.448 159 R N -0.189 120.308 120.500 -0.004 0.000 2.096 159 R HA 0.111 4.451 4.340 -0.000 0.000 0.240 159 R C 2.901 179.199 176.300 -0.004 0.000 1.139 159 R CA 2.949 59.047 56.100 -0.004 0.000 0.952 159 R CB -2.000 28.297 30.300 -0.004 0.000 0.854 159 R HN 1.154 nan 8.270 nan 0.000 0.436 160 L N -0.222 120.997 121.223 -0.005 0.000 2.395 160 L HA 0.344 4.684 4.340 -0.000 0.000 0.218 160 L C 2.680 179.546 176.870 -0.007 0.000 1.130 160 L CA 2.388 57.224 54.840 -0.006 0.000 0.826 160 L CB -1.809 40.246 42.059 -0.007 0.000 0.941 160 L HN 0.778 nan 8.230 nan 0.000 0.451 161 E N 0.238 120.435 120.200 -0.006 0.000 2.072 161 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 161 E C 2.239 178.836 176.600 -0.004 0.000 0.985 161 E CA 2.446 58.842 56.400 -0.006 0.000 0.801 161 E CB -1.142 28.555 29.700 -0.006 0.000 0.750 161 E HN 0.952 nan 8.360 nan 0.000 0.452 162 E N 0.585 120.783 120.200 -0.003 0.000 2.049 162 E HA -0.261 4.088 4.350 -0.000 0.000 0.198 162 E C 2.535 179.134 176.600 -0.002 0.000 1.007 162 E CA 3.320 59.719 56.400 -0.002 0.000 0.809 162 E CB -1.567 28.132 29.700 -0.002 0.000 0.749 162 E HN 0.848 nan 8.360 nan 0.000 0.450 163 K N -0.228 120.170 120.400 -0.003 0.000 2.074 163 K HA 0.127 4.446 4.320 -0.000 0.000 0.209 163 K C 2.769 179.366 176.600 -0.005 0.000 1.048 163 K CA 2.959 59.244 56.287 -0.004 0.000 0.926 163 K CB -1.857 30.640 32.500 -0.005 0.000 0.713 163 K HN 1.244 nan 8.250 nan 0.000 0.444 164 L N 1.022 122.241 121.223 -0.006 0.000 2.201 164 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 164 L C 2.382 179.248 176.870 -0.007 0.000 1.105 164 L CA 2.618 57.453 54.840 -0.010 0.000 0.775 164 L CB -1.172 40.879 42.059 -0.013 0.000 0.913 164 L HN 0.704 nan 8.230 nan 0.000 0.440 165 E N 0.274 120.473 120.200 -0.001 0.000 2.046 165 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 165 E C 2.232 178.836 176.600 0.008 0.000 0.982 165 E CA 1.152 57.556 56.400 0.006 0.000 0.800 165 E CB -0.422 29.284 29.700 0.009 0.000 0.756 165 E HN 0.826 nan 8.360 nan 0.000 0.449 166 D N 1.262 121.665 120.400 0.005 0.000 2.106 166 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 166 D C 2.030 178.332 176.300 0.004 0.000 0.997 166 D CA 1.856 55.858 54.000 0.005 0.000 0.834 166 D CB -0.631 40.171 40.800 0.002 0.000 0.956 166 D HN 0.240 nan 8.370 nan 0.000 0.448 167 A N 0.249 123.068 122.820 -0.001 0.000 2.015 167 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 167 A C 2.104 179.686 177.584 -0.004 0.000 1.163 167 A CA 1.630 53.665 52.037 -0.004 0.000 0.646 167 A CB -0.352 18.643 19.000 -0.009 0.000 0.806 167 A HN 0.438 nan 8.150 nan 0.000 0.448 168 N N -0.075 118.622 118.700 -0.005 0.000 2.043 168 N HA -0.199 4.540 4.740 -0.000 0.000 0.193 168 N C 1.993 177.512 175.510 0.016 0.000 1.037 168 N CA 2.095 55.141 53.050 -0.006 0.000 0.851 168 N CB -0.495 37.988 38.487 -0.006 0.000 1.027 168 N HN 0.702 nan 8.380 nan 0.000 0.422 169 E N 2.045 122.261 120.200 0.026 0.000 2.058 169 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 169 E C 2.004 178.620 176.600 0.026 0.000 0.997 169 E CA 1.587 58.008 56.400 0.035 0.000 0.801 169 E CB -0.776 28.941 29.700 0.028 0.000 0.746 169 E HN 0.433 nan 8.360 nan 0.000 0.450 170 R N 0.181 120.691 120.500 0.016 0.000 2.094 170 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 170 R C 2.571 178.878 176.300 0.013 0.000 1.137 170 R CA 2.135 58.242 56.100 0.012 0.000 0.943 170 R CB -0.658 29.645 30.300 0.006 0.000 0.850 170 R HN 0.569 nan 8.270 nan 0.000 0.433 171 I N 0.247 120.823 120.570 0.010 0.000 2.614 171 I HA -0.134 4.036 4.170 -0.000 0.000 0.258 171 I C 2.451 178.583 176.117 0.025 0.000 1.189 171 I CA 0.860 62.166 61.300 0.010 0.000 1.462 171 I CB -0.830 37.169 38.000 -0.002 0.000 1.092 171 I HN 0.247 nan 8.210 nan 0.000 0.442 172 A N 2.802 125.645 122.820 0.038 0.000 1.827 172 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 172 A C 2.285 179.893 177.584 0.041 0.000 1.212 172 A CA 2.179 54.251 52.037 0.058 0.000 0.624 172 A CB -1.085 17.959 19.000 0.074 0.000 0.853 172 A HN 0.595 nan 8.150 nan 0.000 0.450 173 E N 0.411 120.630 120.200 0.032 0.000 2.172 173 E HA -0.301 4.049 4.350 -0.000 0.000 0.213 173 E C 1.702 178.314 176.600 0.020 0.000 1.051 173 E CA 2.052 58.465 56.400 0.023 0.000 0.860 173 E CB -0.983 28.727 29.700 0.017 0.000 0.755 173 E HN 0.605 nan 8.360 nan 0.000 0.462 174 L N 0.904 122.139 121.223 0.019 0.000 2.083 174 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 174 L C 2.579 179.459 176.870 0.017 0.000 1.083 174 L CA 1.021 55.870 54.840 0.015 0.000 0.752 174 L CB -0.589 41.476 42.059 0.011 0.000 0.899 174 L HN 0.079 nan 8.230 nan 0.000 0.433 175 V N 0.418 120.346 119.914 0.023 0.000 2.453 175 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 175 V C 2.550 178.660 176.094 0.027 0.000 1.048 175 V CA 1.848 64.163 62.300 0.026 0.000 1.049 175 V CB -0.970 30.873 31.823 0.034 0.000 0.672 175 V HN 0.556 nan 8.190 nan 0.000 0.457 176 K N 1.529 121.948 120.400 0.030 0.000 2.074 176 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 176 K C 2.093 178.704 176.600 0.019 0.000 1.048 176 K CA 1.924 58.227 56.287 0.025 0.000 0.926 176 K CB -0.786 31.730 32.500 0.025 0.000 0.713 176 K HN 0.395 nan 8.250 nan 0.000 0.444 177 L N 1.257 122.489 121.223 0.016 0.000 1.989 177 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 177 L C 2.477 179.355 176.870 0.012 0.000 1.071 177 L CA 1.786 56.633 54.840 0.012 0.000 0.749 177 L CB -0.841 41.224 42.059 0.010 0.000 0.890 177 L HN 0.282 nan 8.230 nan 0.000 0.431 178 E N -0.029 120.178 120.200 0.013 0.000 2.160 178 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 178 E C 2.078 178.686 176.600 0.013 0.000 0.991 178 E CA 1.214 57.621 56.400 0.012 0.000 0.810 178 E CB -0.048 29.659 29.700 0.012 0.000 0.742 178 E HN 0.346 nan 8.360 nan 0.000 0.466 179 E N 1.113 121.322 120.200 0.015 0.000 2.072 179 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 179 E C 1.817 178.426 176.600 0.014 0.000 0.985 179 E CA 1.064 57.474 56.400 0.016 0.000 0.801 179 E CB 0.061 29.772 29.700 0.018 0.000 0.750 179 E HN 0.118 nan 8.360 nan 0.000 0.452 180 R N 0.028 120.536 120.500 0.013 0.000 2.105 180 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 180 R C 2.488 178.796 176.300 0.013 0.000 1.135 180 R CA 1.762 57.869 56.100 0.012 0.000 0.967 180 R CB -0.315 29.991 30.300 0.011 0.000 0.861 180 R HN 0.385 nan 8.270 nan 0.000 0.442 181 Q N -0.108 119.699 119.800 0.012 0.000 2.020 181 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 181 Q C 2.601 178.610 176.000 0.016 0.000 0.982 181 Q CA 2.205 58.015 55.803 0.013 0.000 0.838 181 Q CB -0.443 28.300 28.738 0.009 0.000 0.899 181 Q HN 0.414 nan 8.270 nan 0.000 0.423 182 R N 1.675 122.184 120.500 0.015 0.000 2.133 182 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 182 R C 2.017 178.329 176.300 0.020 0.000 1.151 182 R CA 2.010 58.120 56.100 0.016 0.000 0.971 182 R CB -1.784 28.525 30.300 0.015 0.000 0.866 182 R HN 0.678 nan 8.270 nan 0.000 0.447 183 I N -2.355 118.227 120.570 0.020 0.000 2.252 183 I HA 0.034 4.203 4.170 -0.000 0.000 0.245 183 I C 2.578 178.713 176.117 0.031 0.000 1.102 183 I CA 1.586 62.899 61.300 0.022 0.000 1.385 183 I CB -0.759 37.252 38.000 0.018 0.000 1.064 183 I HN 0.295 nan 8.210 nan 0.000 0.414 184 A N 1.715 124.553 122.820 0.030 0.000 1.948 184 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 184 A C 2.513 180.136 177.584 0.064 0.000 1.177 184 A CA 1.791 53.852 52.037 0.040 0.000 0.636 184 A CB -0.696 18.319 19.000 0.024 0.000 0.815 184 A HN 0.514 nan 8.150 nan 0.000 0.449 185 R N -0.839 119.693 120.500 0.053 0.000 2.055 185 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 185 R C 1.903 178.245 176.300 0.071 0.000 1.143 185 R CA 1.354 57.497 56.100 0.072 0.000 0.945 185 R CB -0.543 29.786 30.300 0.048 0.000 0.841 185 R HN 0.480 nan 8.270 nan 0.000 0.429 186 D N 0.830 121.255 120.400 0.042 0.000 2.106 186 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 186 D C 2.077 178.389 176.300 0.020 0.000 0.997 186 D CA 1.033 55.049 54.000 0.026 0.000 0.834 186 D CB -0.194 40.615 40.800 0.015 0.000 0.956 186 D HN 0.037 nan 8.370 nan 0.000 0.448 187 L N 0.347 121.588 121.223 0.030 0.000 1.957 187 L HA -0.306 4.034 4.340 -0.000 0.000 0.228 187 L C 2.489 179.376 176.870 0.028 0.000 1.086 187 L CA 2.146 57.002 54.840 0.027 0.000 0.796 187 L CB -1.617 40.466 42.059 0.040 0.000 0.900 187 L HN 0.301 nan 8.230 nan 0.000 0.439 188 H N 0.277 119.348 119.070 0.002 0.000 2.260 188 H HA -0.252 4.304 4.556 -0.000 0.000 0.288 188 H C 1.919 177.248 175.328 0.002 0.000 1.094 188 H CA 2.414 58.463 56.048 0.002 0.000 1.197 188 H CB -0.356 29.407 29.762 0.002 0.000 1.346 188 H HN 0.338 nan 8.280 nan 0.000 0.486 189 D N -0.719 119.543 120.400 -0.229 0.000 2.321 189 D HA -0.256 4.383 4.640 -0.000 0.000 0.194 189 D C 2.348 178.505 176.300 -0.239 0.000 1.013 189 D CA 2.933 56.765 54.000 -0.280 0.000 0.863 189 D CB -1.140 39.608 40.800 -0.086 0.000 1.011 189 D HN 0.699 nan 8.370 nan 0.000 0.457 190 T N -0.549 113.931 114.554 -0.123 0.000 2.571 190 T HA -0.121 4.229 4.350 -0.000 0.000 0.255 190 T C 2.417 177.063 174.700 -0.089 0.000 1.100 190 T CA 2.796 64.844 62.100 -0.086 0.000 1.199 190 T CB -1.150 67.690 68.868 -0.047 0.000 0.870 190 T HN 0.168 nan 8.240 nan 0.000 0.399 191 L N 1.129 122.315 121.223 -0.062 0.000 2.549 191 L HA 0.467 4.807 4.340 -0.000 0.000 0.230 191 L C 2.883 179.725 176.870 -0.047 0.000 1.162 191 L CA 1.968 56.784 54.840 -0.040 0.000 0.834 191 L CB -2.104 39.945 42.059 -0.017 0.000 0.947 191 L HN 0.754 nan 8.230 nan 0.000 0.452 192 G N -2.000 106.740 108.800 -0.099 0.000 2.447 192 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.211 192 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.211 192 G C 1.527 176.370 174.900 -0.094 0.000 1.184 192 G CA 0.786 45.829 45.100 -0.096 0.000 0.813 192 G HN 0.577 nan 8.290 nan 0.000 0.540 193 Q N 0.348 120.058 119.800 -0.149 0.000 2.014 193 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 193 Q C 3.087 179.058 176.000 -0.048 0.000 0.993 193 Q CA 2.715 58.468 55.803 -0.084 0.000 0.850 193 Q CB -0.311 28.375 28.738 -0.086 0.000 0.916 193 Q HN 0.463 nan 8.270 nan 0.000 0.417 194 K N 0.784 121.155 120.400 -0.049 0.000 2.034 194 K HA -0.189 4.130 4.320 -0.000 0.000 0.214 194 K C 1.778 178.367 176.600 -0.019 0.000 1.051 194 K CA 1.887 58.157 56.287 -0.029 0.000 0.931 194 K CB -1.307 31.177 32.500 -0.027 0.000 0.715 194 K HN 0.291 nan 8.250 nan 0.000 0.446 195 L N 0.354 121.567 121.223 -0.016 0.000 2.275 195 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 195 L C 2.757 179.628 176.870 0.001 0.000 1.119 195 L CA 1.003 55.840 54.840 -0.005 0.000 0.790 195 L CB 0.044 42.104 42.059 0.001 0.000 0.919 195 L HN 0.438 nan 8.230 nan 0.000 0.443 196 S N -0.460 115.241 115.700 0.001 0.000 2.357 196 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 196 S C 1.841 176.443 174.600 0.003 0.000 1.031 196 S CA 0.971 59.176 58.200 0.008 0.000 0.982 196 S CB -0.163 63.046 63.200 0.015 0.000 0.853 196 S HN 0.338 nan 8.310 nan 0.000 0.458 197 L N 1.648 122.870 121.223 -0.003 0.000 2.081 197 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 197 L C 1.976 178.844 176.870 -0.003 0.000 1.080 197 L CA 1.416 56.254 54.840 -0.004 0.000 0.754 197 L CB -0.308 41.746 42.059 -0.008 0.000 0.893 197 L HN 0.355 nan 8.230 nan 0.000 0.433 198 I N -1.010 119.558 120.570 -0.003 0.000 2.179 198 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 198 I C 2.506 178.624 176.117 0.001 0.000 1.088 198 I CA 1.327 62.626 61.300 -0.002 0.000 1.357 198 I CB -1.263 36.736 38.000 -0.002 0.000 1.051 198 I HN 0.436 nan 8.210 nan 0.000 0.409 199 G N 1.588 110.390 108.800 0.003 0.000 2.586 199 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 199 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 199 G C 1.668 176.570 174.900 0.004 0.000 1.216 199 G CA 0.770 45.873 45.100 0.005 0.000 0.786 199 G HN 0.269 nan 8.290 nan 0.000 0.583 200 L N 0.282 121.507 121.223 0.004 0.000 1.990 200 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 200 L C 3.094 179.965 176.870 0.002 0.000 1.072 200 L CA 1.716 56.558 54.840 0.004 0.000 0.755 200 L CB -0.442 41.619 42.059 0.004 0.000 0.889 200 L HN 0.193 nan 8.230 nan 0.000 0.432 201 K N -0.275 120.125 120.400 0.000 0.000 2.097 201 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 201 K C 2.219 178.817 176.600 -0.003 0.000 1.049 201 K CA 1.204 57.490 56.287 -0.002 0.000 0.933 201 K CB -0.472 32.026 32.500 -0.004 0.000 0.717 201 K HN 0.202 nan 8.250 nan 0.000 0.442 202 S N 1.778 117.477 115.700 -0.002 0.000 2.359 202 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 202 S C 1.733 176.333 174.600 0.001 0.000 1.038 202 S CA 1.935 60.134 58.200 -0.001 0.000 1.051 202 S CB -0.386 62.815 63.200 0.001 0.000 0.944 202 S HN 0.354 nan 8.310 nan 0.000 0.433 203 D N 0.768 121.171 120.400 0.004 0.000 2.077 203 D HA -0.090 4.550 4.640 -0.000 0.000 0.193 203 D C 1.973 178.278 176.300 0.009 0.000 0.989 203 D CA 0.885 54.890 54.000 0.008 0.000 0.831 203 D CB -0.483 40.322 40.800 0.009 0.000 0.979 203 D HN 0.169 nan 8.370 nan 0.000 0.449 204 L N 0.585 121.812 121.223 0.007 0.000 2.064 204 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 204 L C 2.121 178.993 176.870 0.003 0.000 1.077 204 L CA 2.485 57.329 54.840 0.006 0.000 0.766 204 L CB -0.976 41.085 42.059 0.004 0.000 0.890 204 L HN 0.109 nan 8.230 nan 0.000 0.435 205 A N -0.712 122.106 122.820 -0.004 0.000 1.883 205 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 205 A C 2.549 180.124 177.584 -0.014 0.000 1.186 205 A CA 1.956 53.985 52.037 -0.013 0.000 0.624 205 A CB -0.688 18.301 19.000 -0.017 0.000 0.822 205 A HN 0.522 nan 8.150 nan 0.000 0.444 206 R N -0.489 120.010 120.500 -0.002 0.000 2.096 206 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 206 R C 1.977 178.296 176.300 0.031 0.000 1.127 206 R CA 1.441 57.545 56.100 0.007 0.000 0.968 206 R CB -0.101 30.210 30.300 0.019 0.000 0.861 206 R HN 0.375 nan 8.270 nan 0.000 0.440 207 K N 0.594 121.013 120.400 0.033 0.000 2.002 207 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 207 K C 2.000 178.637 176.600 0.060 0.000 1.048 207 K CA 1.152 57.470 56.287 0.052 0.000 0.930 207 K CB -0.363 32.159 32.500 0.036 0.000 0.714 207 K HN 0.298 nan 8.250 nan 0.000 0.438 208 L N 1.177 122.417 121.223 0.027 0.000 2.551 208 L HA 0.018 4.358 4.340 -0.000 0.000 0.228 208 L C 2.242 179.100 176.870 -0.020 0.000 1.153 208 L CA 0.104 54.956 54.840 0.019 0.000 0.851 208 L CB -0.612 41.448 42.059 0.002 0.000 0.959 208 L HN 0.090 nan 8.230 nan 0.000 0.451 209 I N -0.113 120.411 120.570 -0.076 0.000 2.121 209 I HA -0.425 3.745 4.170 -0.000 0.000 0.243 209 I C 2.393 178.283 176.117 -0.378 0.000 1.047 209 I CA 2.247 63.383 61.300 -0.273 0.000 1.308 209 I CB -0.335 37.385 38.000 -0.467 0.000 1.015 209 I HN 0.241 nan 8.210 nan 0.000 0.410 210 Y N -0.052 120.249 120.300 0.001 0.000 2.239 210 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 210 Y C 2.794 178.694 175.900 0.001 0.000 1.126 210 Y CA 1.205 59.306 58.100 0.001 0.000 1.128 210 Y CB -1.218 37.242 38.460 0.001 0.000 1.066 210 Y HN -0.023 nan 8.280 nan 0.000 0.516 211 K N 0.240 120.757 120.400 0.195 0.000 2.144 211 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 211 K C 0.365 177.001 176.600 0.060 0.000 1.047 211 K CA 2.260 58.607 56.287 0.100 0.000 0.927 211 K CB -0.725 31.819 32.500 0.073 0.000 0.716 211 K HN 0.422 nan 8.250 nan 0.000 0.454 212 D N -2.484 117.939 120.400 0.039 0.000 2.474 212 D HA 0.242 4.882 4.640 -0.000 0.000 0.234 212 D C -2.732 173.561 176.300 -0.012 0.000 1.323 212 D CA -1.652 52.357 54.000 0.014 0.000 0.915 212 D CB 1.466 42.274 40.800 0.012 0.000 1.487 212 D HN -0.061 nan 8.370 nan 0.000 0.524 213 P HA -0.056 nan 4.420 nan 0.000 0.222 213 P C 1.209 178.484 177.300 -0.041 0.000 1.147 213 P CA 0.613 63.676 63.100 -0.061 0.000 0.790 213 P CB 0.578 32.234 31.700 -0.075 0.000 0.780 214 E N -0.083 120.103 120.200 -0.023 0.000 2.007 214 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 214 E C 2.063 178.653 176.600 -0.018 0.000 0.999 214 E CA 1.326 57.715 56.400 -0.018 0.000 0.811 214 E CB -0.869 28.825 29.700 -0.010 0.000 0.762 214 E HN 0.162 nan 8.360 nan 0.000 0.450 215 Q N 0.717 120.509 119.800 -0.013 0.000 2.135 215 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 215 Q C 1.880 177.870 176.000 -0.016 0.000 0.981 215 Q CA 1.791 57.587 55.803 -0.011 0.000 0.856 215 Q CB -0.486 28.248 28.738 -0.006 0.000 0.902 215 Q HN 0.273 nan 8.270 nan 0.000 0.425 216 A N 0.581 123.386 122.820 -0.024 0.000 1.852 216 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 216 A C 2.310 179.874 177.584 -0.032 0.000 1.215 216 A CA 2.766 54.783 52.037 -0.033 0.000 0.641 216 A CB -1.692 17.274 19.000 -0.057 0.000 0.838 216 A HN 0.569 nan 8.150 nan 0.000 0.450 217 A N -0.184 122.614 122.820 -0.036 0.000 1.893 217 A HA -0.345 3.975 4.320 -0.000 0.000 0.222 217 A C 2.204 179.776 177.584 -0.021 0.000 1.309 217 A CA 2.517 54.537 52.037 -0.029 0.000 0.681 217 A CB -0.847 18.136 19.000 -0.027 0.000 0.842 217 A HN 0.641 nan 8.150 nan 0.000 0.468 218 R N -1.095 119.395 120.500 -0.017 0.000 2.103 218 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 218 R C 2.144 178.437 176.300 -0.012 0.000 1.142 218 R CA 1.620 57.712 56.100 -0.013 0.000 0.960 218 R CB -0.473 29.821 30.300 -0.010 0.000 0.858 218 R HN 0.588 nan 8.270 nan 0.000 0.439 219 E N 0.992 121.185 120.200 -0.012 0.000 2.049 219 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 219 E C 1.983 178.576 176.600 -0.012 0.000 1.007 219 E CA 1.102 57.495 56.400 -0.011 0.000 0.809 219 E CB -0.231 29.462 29.700 -0.011 0.000 0.749 219 E HN 0.221 nan 8.360 nan 0.000 0.450 220 L N 0.383 121.597 121.223 -0.015 0.000 2.191 220 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 220 L C 2.418 179.281 176.870 -0.013 0.000 1.103 220 L CA 1.213 56.044 54.840 -0.015 0.000 0.769 220 L CB -0.561 41.486 42.059 -0.019 0.000 0.908 220 L HN 0.190 nan 8.230 nan 0.000 0.438 221 K N -0.068 120.325 120.400 -0.013 0.000 2.002 221 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 221 K C 2.401 178.996 176.600 -0.009 0.000 1.048 221 K CA 1.720 58.001 56.287 -0.011 0.000 0.930 221 K CB -0.009 32.485 32.500 -0.010 0.000 0.714 221 K HN 0.050 nan 8.250 nan 0.000 0.438 222 S N 0.191 115.885 115.700 -0.009 0.000 2.370 222 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 222 S C 1.944 176.539 174.600 -0.008 0.000 1.033 222 S CA 1.328 59.523 58.200 -0.008 0.000 1.011 222 S CB -0.234 62.962 63.200 -0.007 0.000 0.852 222 S HN 0.193 nan 8.310 nan 0.000 0.457 223 V N 1.647 121.557 119.914 -0.008 0.000 2.219 223 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 223 V C 2.606 178.695 176.094 -0.007 0.000 1.053 223 V CA 2.473 64.769 62.300 -0.007 0.000 1.009 223 V CB -1.022 30.797 31.823 -0.008 0.000 0.636 223 V HN 0.556 nan 8.190 nan 0.000 0.445 224 Q N -0.753 119.042 119.800 -0.008 0.000 2.096 224 Q HA -0.331 4.009 4.340 -0.000 0.000 0.208 224 Q C 2.561 178.557 176.000 -0.007 0.000 0.993 224 Q CA 2.858 58.657 55.803 -0.007 0.000 0.862 224 Q CB -0.574 28.160 28.738 -0.008 0.000 0.915 224 Q HN 0.837 nan 8.270 nan 0.000 0.416 225 Q N 0.383 120.179 119.800 -0.007 0.000 1.967 225 Q HA -0.301 4.039 4.340 -0.000 0.000 0.210 225 Q C 2.147 178.143 176.000 -0.007 0.000 1.005 225 Q CA 2.749 58.548 55.803 -0.007 0.000 0.862 225 Q CB -2.190 26.544 28.738 -0.007 0.000 0.939 225 Q HN 0.726 nan 8.270 nan 0.000 0.417 226 T N -1.555 112.994 114.554 -0.008 0.000 2.684 226 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 226 T C 2.047 176.743 174.700 -0.008 0.000 1.036 226 T CA 3.086 65.181 62.100 -0.008 0.000 1.148 226 T CB -0.869 67.993 68.868 -0.010 0.000 0.863 226 T HN 1.189 nan 8.240 nan 0.000 0.436 227 A N 3.268 126.084 122.820 -0.006 0.000 1.877 227 A HA -0.307 4.012 4.320 -0.000 0.000 0.218 227 A C 2.473 180.054 177.584 -0.005 0.000 1.301 227 A CA 2.960 54.993 52.037 -0.005 0.000 0.699 227 A CB -1.215 17.782 19.000 -0.004 0.000 0.844 227 A HN 0.750 nan 8.150 nan 0.000 0.464 228 R N -0.765 119.732 120.500 -0.005 0.000 2.136 228 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 228 R C 2.429 178.726 176.300 -0.005 0.000 1.131 228 R CA 2.509 58.606 56.100 -0.005 0.000 0.937 228 R CB -1.590 28.707 30.300 -0.005 0.000 0.863 228 R HN 0.804 nan 8.270 nan 0.000 0.435 229 T N -1.194 113.357 114.554 -0.006 0.000 2.833 229 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 229 T C 2.065 176.761 174.700 -0.007 0.000 1.054 229 T CA 1.557 63.653 62.100 -0.007 0.000 1.135 229 T CB -0.297 68.566 68.868 -0.008 0.000 0.869 229 T HN 0.174 nan 8.240 nan 0.000 0.466 230 S N 2.794 118.489 115.700 -0.008 0.000 2.351 230 S HA -0.063 4.407 4.470 -0.000 0.000 0.220 230 S C 1.864 176.461 174.600 -0.005 0.000 1.035 230 S CA 1.669 59.865 58.200 -0.008 0.000 1.031 230 S CB -0.704 62.491 63.200 -0.008 0.000 0.928 230 S HN 0.526 nan 8.310 nan 0.000 0.433 231 L N 2.165 123.386 121.223 -0.004 0.000 2.351 231 L HA -0.067 4.273 4.340 -0.000 0.000 0.220 231 L C 1.669 178.538 176.870 -0.003 0.000 1.127 231 L CA 1.198 56.037 54.840 -0.002 0.000 0.786 231 L CB -1.389 40.669 42.059 -0.002 0.000 0.914 231 L HN 0.132 nan 8.230 nan 0.000 0.443 232 N N -0.266 118.432 118.700 -0.004 0.000 2.250 232 N HA -0.090 4.649 4.740 -0.000 0.000 0.181 232 N C 1.794 177.302 175.510 -0.004 0.000 1.017 232 N CA 0.696 53.744 53.050 -0.004 0.000 0.866 232 N CB -0.049 38.435 38.487 -0.004 0.000 0.985 232 N HN 0.386 nan 8.380 nan 0.000 0.429 233 E N 0.375 120.572 120.200 -0.005 0.000 2.077 233 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 233 E C 1.883 178.482 176.600 -0.003 0.000 0.989 233 E CA 0.797 57.194 56.400 -0.005 0.000 0.800 233 E CB -0.204 29.491 29.700 -0.007 0.000 0.746 233 E HN 0.175 nan 8.360 nan 0.000 0.452 234 V N 1.134 121.047 119.914 -0.002 0.000 2.719 234 V HA -0.184 3.935 4.120 -0.000 0.000 0.252 234 V C 2.771 178.865 176.094 0.001 0.000 1.065 234 V CA 1.784 64.085 62.300 0.000 0.000 1.086 234 V CB -1.201 30.623 31.823 0.001 0.000 0.700 234 V HN 0.238 nan 8.190 nan 0.000 0.467 235 R N 0.954 121.454 120.500 -0.000 0.000 2.119 235 R HA -0.222 4.118 4.340 -0.000 0.000 0.246 235 R C 2.221 178.521 176.300 0.000 0.000 1.146 235 R CA 2.332 58.432 56.100 0.000 0.000 0.962 235 R CB -1.054 29.246 30.300 -0.001 0.000 0.863 235 R HN 0.573 nan 8.270 nan 0.000 0.442 236 K N -1.111 119.289 120.400 -0.000 0.000 2.525 236 K HA 0.226 4.546 4.320 -0.000 0.000 0.192 236 K C 1.414 178.014 176.600 0.001 0.000 1.029 236 K CA 0.693 56.980 56.287 -0.000 0.000 1.029 236 K CB -0.074 32.425 32.500 -0.002 0.000 0.814 236 K HN 0.512 nan 8.250 nan 0.000 0.503 237 I N -0.871 119.699 120.570 0.001 0.000 3.345 237 I HA -0.068 4.101 4.170 -0.000 0.000 0.258 237 I C 0.142 176.261 176.117 0.003 0.000 1.134 237 I CA 0.061 61.362 61.300 0.002 0.000 1.457 237 I CB 0.834 38.836 38.000 0.002 0.000 1.425 237 I HN -0.279 nan 8.210 nan 0.000 0.461 238 V N 2.395 122.311 119.914 0.004 0.000 1.959 238 V HA 0.011 4.131 4.120 -0.000 0.000 0.242 238 V C 1.041 177.137 176.094 0.004 0.000 1.613 238 V CA 1.001 63.304 62.300 0.004 0.000 1.566 238 V CB -1.325 30.501 31.823 0.004 0.000 1.547 238 V HN 0.563 nan 8.190 nan 0.000 0.503 239 S N -0.402 115.300 115.700 0.004 0.000 2.648 239 S HA 0.143 4.612 4.470 -0.000 0.000 0.270 239 S C 0.669 175.272 174.600 0.004 0.000 1.082 239 S CA -0.115 58.087 58.200 0.004 0.000 1.116 239 S CB 0.498 63.700 63.200 0.003 0.000 1.040 239 S HN 0.437 nan 8.310 nan 0.000 0.572 240 S N 2.586 118.288 115.700 0.004 0.000 2.411 240 S HA 0.599 5.069 4.470 -0.000 0.000 0.294 240 S C -0.031 174.572 174.600 0.005 0.000 1.115 240 S CA -0.248 57.955 58.200 0.004 0.000 1.071 240 S CB 0.829 64.032 63.200 0.004 0.000 0.967 240 S HN 0.417 nan 8.310 nan 0.000 0.488 241 M N 1.420 121.023 119.600 0.005 0.000 2.990 241 M HA -0.181 4.299 4.480 -0.000 0.000 0.206 241 M C 1.219 177.521 176.300 0.003 0.000 0.594 241 M CA 0.919 56.221 55.300 0.003 0.000 0.787 241 M CB -1.595 31.006 32.600 0.003 0.000 2.812 241 M HN 0.610 nan 8.290 nan 0.000 0.300 242 K N 0.323 120.726 120.400 0.005 0.000 2.097 242 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 242 K C 1.048 177.653 176.600 0.007 0.000 1.049 242 K CA 1.467 57.758 56.287 0.006 0.000 0.933 242 K CB -0.156 32.349 32.500 0.007 0.000 0.717 242 K HN 0.763 nan 8.250 nan 0.000 0.442 243 G N 0.733 109.538 108.800 0.008 0.000 2.690 243 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 243 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 243 G C -0.515 174.395 174.900 0.016 0.000 1.277 243 G CA -0.404 44.702 45.100 0.010 0.000 0.799 243 G HN 0.134 nan 8.290 nan 0.000 0.613 244 I N -0.044 120.537 120.570 0.019 0.000 2.396 244 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 244 I C 0.900 177.043 176.117 0.043 0.000 0.999 244 I CA -0.792 60.524 61.300 0.027 0.000 1.310 244 I CB 1.216 39.230 38.000 0.023 0.000 1.404 244 I HN 0.869 nan 8.210 nan 0.000 0.496 245 R N 3.907 124.443 120.500 0.061 0.000 2.428 245 R HA 0.442 4.782 4.340 -0.000 0.000 0.294 245 R C 0.336 176.724 176.300 0.146 0.000 1.000 245 R CA -0.838 55.322 56.100 0.101 0.000 0.960 245 R CB 1.319 31.690 30.300 0.119 0.000 1.076 245 R HN 0.358 nan 8.270 nan 0.000 0.475 246 L N 2.430 123.770 121.223 0.195 0.000 2.085 246 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 246 L C 2.082 179.157 176.870 0.342 0.000 1.080 246 L CA 2.017 57.019 54.840 0.270 0.000 0.776 246 L CB -0.498 41.732 42.059 0.286 0.000 0.891 246 L HN 0.788 nan 8.230 nan 0.000 0.437 247 K N -0.459 120.168 120.400 0.378 0.000 2.052 247 K HA -0.254 4.066 4.320 -0.000 0.000 0.215 247 K C 1.732 178.364 176.600 0.054 0.000 1.053 247 K CA 2.057 58.407 56.287 0.105 0.000 0.934 247 K CB -0.674 31.816 32.500 -0.017 0.000 0.717 247 K HN 0.474 nan 8.250 nan 0.000 0.450 248 D N 0.625 121.062 120.400 0.061 0.000 2.084 248 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 248 D C 1.916 178.232 176.300 0.025 0.000 0.990 248 D CA 1.014 55.029 54.000 0.026 0.000 0.826 248 D CB -0.426 40.387 40.800 0.021 0.000 0.971 248 D HN 0.153 nan 8.370 nan 0.000 0.453 249 E N 0.517 120.747 120.200 0.050 0.000 2.171 249 E HA -0.126 4.223 4.350 -0.000 0.000 0.197 249 E C 2.178 178.776 176.600 -0.003 0.000 0.997 249 E CA 0.476 56.892 56.400 0.026 0.000 0.810 249 E CB -0.364 29.357 29.700 0.036 0.000 0.738 249 E HN 0.281 nan 8.360 nan 0.000 0.467 250 L N -0.529 120.706 121.223 0.020 0.000 2.023 250 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 250 L C 2.321 179.129 176.870 -0.103 0.000 1.073 250 L CA 0.999 55.817 54.840 -0.036 0.000 0.745 250 L CB -0.324 41.745 42.059 0.018 0.000 0.900 250 L HN 0.175 nan 8.230 nan 0.000 0.435 251 I N -0.273 120.258 120.570 -0.064 0.000 2.118 251 I HA -0.365 3.804 4.170 -0.000 0.000 0.241 251 I C 2.308 178.377 176.117 -0.080 0.000 1.070 251 I CA 1.340 62.598 61.300 -0.070 0.000 1.327 251 I CB -0.666 37.304 38.000 -0.050 0.000 1.034 251 I HN 0.352 nan 8.210 nan 0.000 0.405 252 N N 1.300 119.963 118.700 -0.063 0.000 2.060 252 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 252 N C 1.918 177.372 175.510 -0.095 0.000 1.028 252 N CA 2.154 55.167 53.050 -0.061 0.000 0.861 252 N CB -0.365 38.097 38.487 -0.042 0.000 1.029 252 N HN 0.581 nan 8.380 nan 0.000 0.428 253 I N -0.992 119.495 120.570 -0.139 0.000 2.546 253 I HA -0.115 4.055 4.170 -0.000 0.000 0.255 253 I C 2.238 178.180 176.117 -0.291 0.000 1.163 253 I CA 1.246 62.424 61.300 -0.203 0.000 1.457 253 I CB -0.301 37.550 38.000 -0.247 0.000 1.092 253 I HN -0.023 nan 8.210 nan 0.000 0.434 254 K N 1.325 121.534 120.400 -0.319 0.000 2.057 254 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 254 K C 2.493 179.039 176.600 -0.089 0.000 1.050 254 K CA 2.101 58.237 56.287 -0.252 0.000 0.935 254 K CB -0.210 32.261 32.500 -0.049 0.000 0.715 254 K HN 0.567 nan 8.250 nan 0.000 0.439 255 Q N 1.040 120.795 119.800 -0.075 0.000 2.050 255 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 255 Q C 2.022 177.995 176.000 -0.044 0.000 0.980 255 Q CA 1.993 57.771 55.803 -0.041 0.000 0.840 255 Q CB -0.919 27.797 28.738 -0.036 0.000 0.898 255 Q HN 0.529 nan 8.270 nan 0.000 0.424 256 I N 0.591 121.122 120.570 -0.066 0.000 2.454 256 I HA -0.154 4.015 4.170 -0.000 0.000 0.254 256 I C 2.906 178.993 176.117 -0.050 0.000 1.156 256 I CA 1.223 62.489 61.300 -0.056 0.000 1.433 256 I CB -0.334 37.627 38.000 -0.065 0.000 1.082 256 I HN 0.475 nan 8.210 nan 0.000 0.432 257 L N 0.257 121.442 121.223 -0.063 0.000 2.127 257 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 257 L C 2.881 179.757 176.870 0.009 0.000 1.080 257 L CA 1.965 56.785 54.840 -0.033 0.000 0.768 257 L CB -1.934 40.091 42.059 -0.057 0.000 0.924 257 L HN 0.333 nan 8.230 nan 0.000 0.444 258 E N 0.301 120.511 120.200 0.017 0.000 2.033 258 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 258 E C 2.434 179.042 176.600 0.014 0.000 1.011 258 E CA 2.202 58.620 56.400 0.031 0.000 0.815 258 E CB -1.174 28.545 29.700 0.032 0.000 0.755 258 E HN 1.326 nan 8.360 nan 0.000 0.451 259 A N 0.083 122.903 122.820 0.000 0.000 2.209 259 A HA 0.465 4.785 4.320 -0.000 0.000 0.212 259 A C 2.495 180.075 177.584 -0.007 0.000 1.158 259 A CA 1.539 53.574 52.037 -0.004 0.000 0.742 259 A CB -0.316 18.678 19.000 -0.010 0.000 0.790 259 A HN 0.948 nan 8.150 nan 0.000 0.472 260 A N -1.560 121.256 122.820 -0.007 0.000 2.178 260 A HA 0.379 4.698 4.320 -0.000 0.000 0.211 260 A C 1.106 178.689 177.584 -0.001 0.000 1.157 260 A CA 1.585 53.616 52.037 -0.010 0.000 0.780 260 A CB -0.857 18.133 19.000 -0.017 0.000 0.828 260 A HN 1.648 nan 8.150 nan 0.000 0.476 261 D N -1.232 119.173 120.400 0.008 0.000 2.846 261 D HA -0.090 4.550 4.640 -0.000 0.000 0.231 261 D C -0.202 176.111 176.300 0.023 0.000 1.102 261 D CA 1.068 55.077 54.000 0.014 0.000 0.744 261 D CB -2.549 38.257 40.800 0.009 0.000 1.092 261 D HN 0.627 nan 8.370 nan 0.000 0.437 262 I N -1.459 119.131 120.570 0.033 0.000 2.619 262 I HA 0.779 4.949 4.170 -0.000 0.000 0.292 262 I C 0.980 177.145 176.117 0.081 0.000 1.100 262 I CA -0.922 60.408 61.300 0.049 0.000 1.043 262 I CB 1.844 39.870 38.000 0.044 0.000 1.239 262 I HN 0.598 nan 8.210 nan 0.000 0.420 263 M N 5.246 124.899 119.600 0.087 0.000 2.188 263 M HA 0.392 4.871 4.480 -0.000 0.000 0.354 263 M C -1.030 175.386 176.300 0.192 0.000 1.342 263 M CA 0.206 55.571 55.300 0.109 0.000 1.117 263 M CB -0.093 32.549 32.600 0.069 0.000 1.670 263 M HN 0.482 nan 8.290 nan 0.000 0.466 264 F N 6.593 126.564 119.950 0.035 0.000 2.350 264 F HA 0.687 5.214 4.527 0.000 0.000 0.365 264 F C -0.486 175.362 175.800 0.079 0.000 1.122 264 F CA -2.248 55.783 58.000 0.052 0.000 1.139 264 F CB 0.146 39.169 39.000 0.038 0.000 1.220 264 F HN 0.559 nan 8.300 nan 0.000 0.499 265 I N 7.823 128.396 120.570 0.005 0.000 2.352 265 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 265 I C -1.000 174.959 176.117 -0.264 0.000 1.036 265 I CA -0.525 60.673 61.300 -0.171 0.000 1.336 265 I CB 0.763 38.760 38.000 -0.004 0.000 1.407 265 I HN 0.665 nan 8.210 nan 0.000 0.497 266 Y N 4.706 124.694 120.300 -0.520 0.000 2.641 266 Y HA 0.588 5.137 4.550 -0.000 0.000 0.333 266 Y C -0.899 174.885 175.900 -0.194 0.000 1.174 266 Y CA -0.526 57.369 58.100 -0.342 0.000 1.057 266 Y CB 1.682 39.799 38.460 -0.570 0.000 1.322 266 Y HN 0.568 nan 8.280 nan 0.000 0.457 267 E N 2.879 122.758 120.200 -0.535 0.000 2.397 267 E HA 0.257 4.607 4.350 -0.000 0.000 0.293 267 E C -1.591 174.707 176.600 -0.503 0.000 0.930 267 E CA -0.719 55.550 56.400 -0.219 0.000 0.793 267 E CB 1.593 31.218 29.700 -0.126 0.000 1.259 267 E HN 0.695 nan 8.360 nan 0.000 0.406 268 E N 1.230 121.423 120.200 -0.012 0.000 2.463 268 E HA 0.194 4.544 4.350 -0.000 0.000 0.248 268 E C -0.600 176.009 176.600 0.016 0.000 1.106 268 E CA 0.338 56.794 56.400 0.094 0.000 0.946 268 E CB 0.473 30.329 29.700 0.259 0.000 0.971 268 E HN 0.440 nan 8.360 nan 0.000 0.478 269 E N 3.249 123.441 120.200 -0.013 0.000 2.185 269 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 269 E C -0.737 175.904 176.600 0.070 0.000 0.879 269 E CA -0.041 56.359 56.400 -0.001 0.000 0.756 269 E CB 0.964 30.620 29.700 -0.073 0.000 1.152 269 E HN 0.442 nan 8.360 nan 0.000 0.416 270 K N 4.469 124.917 120.400 0.080 0.000 3.540 270 K HA -0.185 4.135 4.320 -0.000 0.000 0.274 270 K C -0.300 176.389 176.600 0.149 0.000 0.890 270 K CA 1.126 57.468 56.287 0.091 0.000 0.701 270 K CB -2.165 30.357 32.500 0.038 0.000 1.523 270 K HN 0.572 nan 8.250 nan 0.000 0.450 271 W N 1.370 122.683 121.300 0.021 0.000 2.170 271 W HA 0.449 5.108 4.660 -0.000 0.000 0.336 271 W C -2.223 174.318 176.519 0.037 0.000 1.283 271 W CA -1.695 55.675 57.345 0.041 0.000 1.224 271 W CB 0.430 29.932 29.460 0.070 0.000 1.132 271 W HN 0.325 nan 8.180 nan 0.000 0.571 272 P HA -0.045 nan 4.420 nan 0.000 0.264 272 P C -1.484 175.856 177.300 0.066 0.000 1.183 272 P CA 1.043 63.976 63.100 -0.278 0.000 0.763 272 P CB 0.479 31.772 31.700 -0.679 0.000 0.807 273 E N 0.590 120.819 120.200 0.048 0.000 2.308 273 E HA 0.514 4.863 4.350 -0.000 0.000 0.275 273 E C 0.200 176.825 176.600 0.041 0.000 0.890 273 E CA -0.287 56.162 56.400 0.083 0.000 0.754 273 E CB 0.425 30.180 29.700 0.091 0.000 1.207 273 E HN 0.419 nan 8.360 nan 0.000 0.426 274 N N 2.110 120.837 118.700 0.044 0.000 2.738 274 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 274 N C -0.245 175.269 175.510 0.008 0.000 1.047 274 N CA 0.969 54.035 53.050 0.027 0.000 0.707 274 N CB -1.764 36.739 38.487 0.027 0.000 0.937 274 N HN 0.550 nan 8.380 nan 0.000 0.545 275 I N 0.313 120.881 120.570 -0.003 0.000 2.353 275 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 275 I C 0.901 177.008 176.117 -0.017 0.000 0.992 275 I CA -0.085 61.200 61.300 -0.025 0.000 1.268 275 I CB 1.324 39.288 38.000 -0.060 0.000 1.387 275 I HN 0.654 nan 8.210 nan 0.000 0.478 276 S N 5.483 121.169 115.700 -0.024 0.000 2.573 276 S HA -0.013 4.457 4.470 -0.000 0.000 0.297 276 S C 1.516 176.103 174.600 -0.022 0.000 1.280 276 S CA 0.135 58.321 58.200 -0.023 0.000 1.061 276 S CB 0.833 64.012 63.200 -0.034 0.000 0.812 276 S HN 0.815 nan 8.310 nan 0.000 0.500 277 L N 2.568 123.784 121.223 -0.012 0.000 2.131 277 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 277 L C 2.477 179.338 176.870 -0.015 0.000 1.092 277 L CA 2.147 56.985 54.840 -0.004 0.000 0.759 277 L CB -1.873 40.187 42.059 0.002 0.000 0.903 277 L HN 0.874 nan 8.230 nan 0.000 0.435 278 L N 0.144 121.350 121.223 -0.029 0.000 1.994 278 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 278 L C 2.274 179.115 176.870 -0.048 0.000 1.071 278 L CA 2.605 57.420 54.840 -0.042 0.000 0.745 278 L CB -1.388 40.635 42.059 -0.061 0.000 0.892 278 L HN 0.608 nan 8.230 nan 0.000 0.431 279 N N -0.603 118.064 118.700 -0.055 0.000 2.094 279 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 279 N C 1.780 177.261 175.510 -0.048 0.000 1.023 279 N CA 1.374 54.389 53.050 -0.058 0.000 0.857 279 N CB -0.196 38.254 38.487 -0.063 0.000 1.013 279 N HN 0.511 nan 8.380 nan 0.000 0.426 280 E N 0.747 120.924 120.200 -0.039 0.000 2.097 280 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 280 E C 1.288 177.882 176.600 -0.011 0.000 1.000 280 E CA 1.123 57.508 56.400 -0.026 0.000 0.804 280 E CB 0.119 29.819 29.700 0.000 0.000 0.740 280 E HN 0.372 nan 8.360 nan 0.000 0.454 281 N N 0.314 119.008 118.700 -0.011 0.000 2.142 281 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 281 N C 1.941 177.446 175.510 -0.008 0.000 1.023 281 N CA 1.005 54.052 53.050 -0.005 0.000 0.852 281 N CB -0.228 38.254 38.487 -0.008 0.000 0.998 281 N HN 0.278 nan 8.380 nan 0.000 0.424 282 I N 0.877 121.435 120.570 -0.019 0.000 2.133 282 I HA -0.227 3.943 4.170 -0.000 0.000 0.238 282 I C 2.206 178.319 176.117 -0.008 0.000 1.074 282 I CA 0.787 62.078 61.300 -0.015 0.000 1.342 282 I CB -0.509 37.475 38.000 -0.027 0.000 1.053 282 I HN 0.039 nan 8.210 nan 0.000 0.404 283 L N 0.401 121.613 121.223 -0.019 0.000 2.034 283 L HA -0.334 4.006 4.340 -0.000 0.000 0.217 283 L C 2.805 179.671 176.870 -0.006 0.000 1.077 283 L CA 1.648 56.476 54.840 -0.020 0.000 0.769 283 L CB -0.492 41.539 42.059 -0.047 0.000 0.890 283 L HN 0.231 nan 8.230 nan 0.000 0.435 284 S N -0.944 114.756 115.700 -0.000 0.000 2.365 284 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 284 S C 1.868 176.474 174.600 0.011 0.000 1.039 284 S CA 1.645 59.853 58.200 0.013 0.000 1.033 284 S CB -0.170 63.041 63.200 0.020 0.000 0.887 284 S HN 0.281 nan 8.310 nan 0.000 0.447 285 M N 0.369 119.974 119.600 0.009 0.000 2.091 285 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 285 M C 2.514 178.822 176.300 0.014 0.000 1.076 285 M CA 1.495 56.802 55.300 0.011 0.000 1.111 285 M CB -1.059 31.549 32.600 0.013 0.000 1.291 285 M HN 0.395 nan 8.290 nan 0.000 0.417 286 C N 0.472 119.782 119.300 0.017 0.000 2.375 286 C HA -0.215 4.245 4.460 -0.000 0.000 0.274 286 C C 2.623 177.624 174.990 0.019 0.000 1.190 286 C CA 0.789 59.820 59.018 0.022 0.000 1.775 286 C CB -1.541 26.214 27.740 0.026 0.000 2.067 286 C HN 0.557 nan 8.230 nan 0.000 0.463 287 L N 2.206 123.438 121.223 0.015 0.000 1.951 287 L HA -0.151 4.189 4.340 -0.000 0.000 0.222 287 L C 2.791 179.663 176.870 0.003 0.000 1.078 287 L CA 3.385 58.233 54.840 0.013 0.000 0.778 287 L CB -1.276 40.793 42.059 0.016 0.000 0.893 287 L HN 0.385 nan 8.230 nan 0.000 0.436 288 K N -0.636 119.763 120.400 -0.001 0.000 2.144 288 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 288 K C 2.016 178.613 176.600 -0.005 0.000 1.047 288 K CA 2.055 58.336 56.287 -0.010 0.000 0.927 288 K CB -1.303 31.193 32.500 -0.007 0.000 0.716 288 K HN 0.680 nan 8.250 nan 0.000 0.454 289 E N -0.087 120.117 120.200 0.007 0.000 2.152 289 E HA 0.116 4.465 4.350 -0.000 0.000 0.192 289 E C 2.085 178.696 176.600 0.018 0.000 0.983 289 E CA 1.376 57.785 56.400 0.015 0.000 0.818 289 E CB -0.270 29.443 29.700 0.022 0.000 0.758 289 E HN 0.500 nan 8.360 nan 0.000 0.467 290 A N 0.145 122.976 122.820 0.018 0.000 1.874 290 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 290 A C 2.483 180.078 177.584 0.018 0.000 1.189 290 A CA 1.275 53.328 52.037 0.027 0.000 0.615 290 A CB -0.813 18.204 19.000 0.028 0.000 0.830 290 A HN 0.165 nan 8.150 nan 0.000 0.443 291 V N 0.190 120.103 119.914 -0.001 0.000 2.252 291 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 291 V C 2.799 178.874 176.094 -0.032 0.000 1.056 291 V CA 2.676 64.963 62.300 -0.022 0.000 1.022 291 V CB -1.308 30.486 31.823 -0.049 0.000 0.641 291 V HN 0.630 nan 8.190 nan 0.000 0.445 292 T N -0.010 114.525 114.554 -0.031 0.000 2.720 292 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 292 T C 1.805 176.449 174.700 -0.093 0.000 1.037 292 T CA 1.810 63.879 62.100 -0.051 0.000 1.144 292 T CB -0.468 68.384 68.868 -0.027 0.000 0.864 292 T HN 0.411 nan 8.240 nan 0.000 0.444 293 N N 0.723 119.404 118.700 -0.032 0.000 2.069 293 N HA -0.085 4.654 4.740 -0.000 0.000 0.191 293 N C 1.885 177.338 175.510 -0.093 0.000 1.031 293 N CA 0.814 53.864 53.050 -0.001 0.000 0.852 293 N CB -0.861 37.712 38.487 0.142 0.000 1.018 293 N HN 0.180 nan 8.380 nan 0.000 0.423 294 V N 0.228 120.130 119.914 -0.020 0.000 2.233 294 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 294 V C 1.696 177.740 176.094 -0.083 0.000 1.050 294 V CA 1.258 63.553 62.300 -0.008 0.000 1.010 294 V CB -0.503 31.331 31.823 0.019 0.000 0.637 294 V HN 0.112 nan 8.190 nan 0.000 0.444 295 V N 0.436 120.290 119.914 -0.100 0.000 3.564 295 V HA 0.082 4.202 4.120 -0.000 0.000 0.283 295 V C 1.748 177.726 176.094 -0.194 0.000 1.227 295 V CA 1.582 63.818 62.300 -0.106 0.000 1.217 295 V CB -1.272 30.506 31.823 -0.075 0.000 0.994 295 V HN 0.711 nan 8.190 nan 0.000 0.446 296 K N -1.279 118.894 120.400 -0.378 0.000 2.511 296 K HA 0.199 4.518 4.320 -0.000 0.000 0.206 296 K C 1.496 177.678 176.600 -0.697 0.000 1.333 296 K CA 0.710 56.594 56.287 -0.671 0.000 0.957 296 K CB 0.204 32.037 32.500 -1.112 0.000 1.172 296 K HN 0.625 nan 8.250 nan 0.000 0.547 297 H N -1.680 117.377 119.070 -0.021 0.000 3.051 297 H HA 0.054 4.609 4.556 -0.000 0.000 0.218 297 H C 2.232 177.550 175.328 -0.017 0.000 0.898 297 H CA 0.998 57.020 56.048 -0.043 0.000 0.989 297 H CB 0.034 29.743 29.762 -0.089 0.000 1.343 297 H HN 0.375 nan 8.280 nan 0.000 0.499 298 S N 1.331 117.088 115.700 0.096 0.000 2.370 298 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 298 S C 1.773 176.407 174.600 0.056 0.000 1.033 298 S CA 2.863 61.121 58.200 0.096 0.000 1.011 298 S CB -0.695 62.563 63.200 0.095 0.000 0.852 298 S HN 0.662 nan 8.310 nan 0.000 0.457 299 Q N -0.652 119.163 119.800 0.026 0.000 2.480 299 Q HA -0.049 4.291 4.340 -0.000 0.000 0.265 299 Q C 0.594 176.611 176.000 0.027 0.000 1.072 299 Q CA 1.761 57.575 55.803 0.018 0.000 1.018 299 Q CB -2.891 25.858 28.738 0.019 0.000 1.433 299 Q HN 1.994 nan 8.270 nan 0.000 0.513 300 A N -0.155 122.686 122.820 0.035 0.000 2.327 300 A HA 0.638 4.958 4.320 -0.000 0.000 0.255 300 A C 1.094 178.698 177.584 0.035 0.000 1.099 300 A CA 0.383 52.444 52.037 0.041 0.000 0.801 300 A CB 0.430 19.461 19.000 0.052 0.000 1.062 300 A HN 0.561 nan 8.150 nan 0.000 0.496 301 K N -0.401 120.021 120.400 0.037 0.000 2.402 301 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 301 K C -0.708 175.920 176.600 0.045 0.000 1.056 301 K CA 0.415 56.724 56.287 0.036 0.000 1.069 301 K CB 0.805 33.322 32.500 0.029 0.000 0.888 301 K HN 0.696 nan 8.250 nan 0.000 0.546 302 T N 0.072 114.658 114.554 0.054 0.000 2.889 302 T HA 0.239 4.589 4.350 -0.000 0.000 0.315 302 T C -1.656 173.093 174.700 0.082 0.000 1.291 302 T CA -0.576 61.565 62.100 0.069 0.000 1.028 302 T CB 2.280 71.181 68.868 0.056 0.000 1.235 302 T HN 0.076 nan 8.240 nan 0.000 0.491 303 C N 2.174 121.543 119.300 0.115 0.000 2.727 303 C HA 0.774 5.234 4.460 -0.000 0.000 0.369 303 C C 0.272 175.375 174.990 0.188 0.000 1.067 303 C CA -0.317 58.781 59.018 0.134 0.000 1.273 303 C CB -0.653 27.166 27.740 0.131 0.000 1.778 303 C HN 1.247 nan 8.230 nan 0.000 0.467 304 R N 3.221 123.805 120.500 0.141 0.000 2.459 304 R HA 0.898 5.238 4.340 -0.000 0.000 0.281 304 R C -1.064 175.341 176.300 0.175 0.000 1.050 304 R CA -0.176 56.006 56.100 0.137 0.000 1.055 304 R CB 1.063 31.406 30.300 0.072 0.000 1.045 304 R HN 0.913 nan 8.270 nan 0.000 0.495 305 V N 2.681 122.725 119.914 0.216 0.000 2.817 305 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 305 V C -1.335 174.849 176.094 0.150 0.000 1.151 305 V CA -0.915 61.525 62.300 0.232 0.000 0.929 305 V CB 2.363 34.416 31.823 0.384 0.000 1.030 305 V HN 1.047 nan 8.190 nan 0.000 0.427 306 D N 3.509 123.954 120.400 0.074 0.000 2.581 306 D HA 0.661 5.301 4.640 -0.000 0.000 0.232 306 D C -1.201 175.112 176.300 0.022 0.000 1.143 306 D CA -0.349 53.640 54.000 -0.019 0.000 0.881 306 D CB 3.080 43.842 40.800 -0.063 0.000 1.500 306 D HN 0.342 nan 8.370 nan 0.000 0.458 307 I N 2.004 122.578 120.570 0.006 0.000 2.531 307 I HA 0.171 4.341 4.170 -0.000 0.000 0.283 307 I C -0.708 175.389 176.117 -0.033 0.000 1.083 307 I CA -0.423 60.877 61.300 0.001 0.000 1.071 307 I CB 1.755 39.776 38.000 0.035 0.000 1.210 307 I HN 0.061 nan 8.210 nan 0.000 0.450 308 Q N 4.111 123.880 119.800 -0.052 0.000 2.413 308 Q HA 0.426 4.766 4.340 -0.000 0.000 0.276 308 Q C -0.896 175.074 176.000 -0.050 0.000 1.099 308 Q CA -1.038 54.742 55.803 -0.038 0.000 0.814 308 Q CB 3.113 31.839 28.738 -0.020 0.000 1.379 308 Q HN 0.385 nan 8.270 nan 0.000 0.436 309 Q N 2.045 121.826 119.800 -0.031 0.000 2.566 309 Q HA 0.321 4.660 4.340 -0.000 0.000 0.221 309 Q C -1.687 174.325 176.000 0.019 0.000 1.195 309 Q CA 0.056 55.848 55.803 -0.019 0.000 0.967 309 Q CB -0.168 28.565 28.738 -0.009 0.000 1.337 309 Q HN 0.440 nan 8.270 nan 0.000 0.553 310 L N 3.546 124.793 121.223 0.040 0.000 2.275 310 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 310 L C 0.134 177.142 176.870 0.230 0.000 1.046 310 L CA -0.474 54.417 54.840 0.086 0.000 0.805 310 L CB 0.518 42.618 42.059 0.068 0.000 1.193 310 L HN 0.800 nan 8.230 nan 0.000 0.426 311 W N 1.917 123.201 121.300 -0.027 0.000 2.034 311 W HA -0.476 4.184 4.660 -0.000 0.000 0.277 311 W C 1.229 177.734 176.519 -0.025 0.000 1.199 311 W CA 1.246 58.577 57.345 -0.024 0.000 1.148 311 W CB -0.259 29.186 29.460 -0.025 0.000 0.887 311 W HN 0.462 nan 8.180 nan 0.000 0.537 312 K N 0.961 121.654 120.400 0.487 0.000 2.593 312 K HA 0.375 4.695 4.320 -0.000 0.000 0.208 312 K C -0.478 176.134 176.600 0.019 0.000 1.051 312 K CA 0.885 57.267 56.287 0.158 0.000 1.111 312 K CB 0.818 33.300 32.500 -0.030 0.000 0.849 312 K HN 0.340 nan 8.250 nan 0.000 0.479 313 E N -0.014 120.219 120.200 0.056 0.000 2.308 313 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 313 E C -1.542 175.059 176.600 0.002 0.000 0.890 313 E CA -0.612 55.784 56.400 -0.007 0.000 0.754 313 E CB 2.221 31.897 29.700 -0.040 0.000 1.207 313 E HN -0.015 nan 8.360 nan 0.000 0.426 314 V N 2.987 122.879 119.914 -0.037 0.000 2.713 314 V HA 0.498 4.618 4.120 -0.000 0.000 0.307 314 V C -0.452 175.605 176.094 -0.061 0.000 1.052 314 V CA -0.649 61.614 62.300 -0.061 0.000 0.967 314 V CB 1.700 33.460 31.823 -0.106 0.000 1.019 314 V HN 0.548 nan 8.190 nan 0.000 0.459 315 V N 4.732 124.608 119.914 -0.064 0.000 2.567 315 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 315 V C -0.306 175.760 176.094 -0.047 0.000 1.047 315 V CA -0.377 61.892 62.300 -0.051 0.000 0.880 315 V CB 1.525 33.326 31.823 -0.037 0.000 1.009 315 V HN 0.627 nan 8.190 nan 0.000 0.429 316 I N 3.739 124.287 120.570 -0.037 0.000 2.612 316 I HA 0.672 4.842 4.170 -0.000 0.000 0.295 316 I C 0.395 176.514 176.117 0.004 0.000 1.011 316 I CA -0.126 61.169 61.300 -0.009 0.000 1.326 316 I CB 1.971 39.973 38.000 0.003 0.000 1.427 316 I HN 0.758 nan 8.210 nan 0.000 0.537 317 T N 1.159 115.727 114.554 0.024 0.000 2.991 317 T HA 0.624 4.974 4.350 -0.000 0.000 0.303 317 T C -0.845 173.889 174.700 0.057 0.000 1.015 317 T CA -0.672 61.446 62.100 0.030 0.000 1.007 317 T CB 1.673 70.552 68.868 0.018 0.000 1.034 317 T HN 0.268 nan 8.240 nan 0.000 0.446 318 V N 3.538 123.486 119.914 0.056 0.000 2.419 318 V HA 0.634 4.754 4.120 -0.000 0.000 0.287 318 V C -0.259 175.872 176.094 0.062 0.000 1.017 318 V CA -0.690 61.653 62.300 0.071 0.000 0.844 318 V CB 1.595 33.455 31.823 0.062 0.000 1.011 318 V HN 1.197 nan 8.190 nan 0.000 0.429 319 S N 2.666 118.408 115.700 0.070 0.000 2.482 319 S HA 0.878 5.348 4.470 -0.000 0.000 0.303 319 S C -1.018 173.624 174.600 0.070 0.000 1.091 319 S CA -0.933 57.303 58.200 0.060 0.000 1.057 319 S CB 2.089 65.319 63.200 0.050 0.000 1.031 319 S HN 0.879 nan 8.310 nan 0.000 0.485 320 D N -1.057 119.382 120.400 0.066 0.000 2.780 320 D HA 0.443 5.083 4.640 -0.000 0.000 0.242 320 D C -0.073 176.266 176.300 0.066 0.000 1.135 320 D CA -0.851 53.191 54.000 0.070 0.000 0.859 320 D CB 1.185 42.029 40.800 0.074 0.000 1.530 320 D HN 0.399 nan 8.370 nan 0.000 0.493 321 D N 1.436 121.872 120.400 0.060 0.000 2.312 321 D HA 0.067 4.706 4.640 -0.000 0.000 0.211 321 D C 1.377 177.712 176.300 0.058 0.000 0.964 321 D CA 0.113 54.145 54.000 0.054 0.000 0.877 321 D CB -0.123 40.705 40.800 0.046 0.000 0.924 321 D HN 0.479 nan 8.370 nan 0.000 0.515 322 G N 0.135 108.974 108.800 0.065 0.000 2.443 322 G HA2 0.303 4.263 3.960 -0.000 0.000 0.286 322 G HA3 0.303 4.263 3.960 -0.000 0.000 0.286 322 G C 0.150 175.101 174.900 0.085 0.000 1.393 322 G CA 0.344 45.484 45.100 0.067 0.000 1.080 322 G HN 0.365 nan 8.290 nan 0.000 0.566 323 T N -2.835 111.772 114.554 0.088 0.000 2.859 323 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 323 T C -0.636 174.159 174.700 0.158 0.000 1.005 323 T CA -0.761 61.403 62.100 0.107 0.000 1.025 323 T CB 1.363 70.270 68.868 0.065 0.000 0.977 323 T HN 0.341 nan 8.240 nan 0.000 0.458 324 F N 4.101 124.070 119.950 0.033 0.000 2.462 324 F HA 0.358 4.885 4.527 0.000 0.000 0.360 324 F C 1.218 177.027 175.800 0.016 0.000 1.134 324 F CA -1.091 56.927 58.000 0.031 0.000 1.148 324 F CB 0.658 39.676 39.000 0.030 0.000 1.147 324 F HN 0.563 nan 8.300 nan 0.000 0.550 325 K N 4.135 124.268 120.400 -0.446 0.000 2.486 325 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 325 K C 1.076 177.328 176.600 -0.579 0.000 1.033 325 K CA 0.412 56.473 56.287 -0.378 0.000 1.004 325 K CB -0.596 31.764 32.500 -0.234 0.000 0.798 325 K HN 0.699 nan 8.250 nan 0.000 0.495 326 G N 1.376 109.447 108.800 -1.216 0.000 2.594 326 G HA2 0.292 4.252 3.960 -0.000 0.000 0.243 326 G HA3 0.292 4.252 3.960 -0.000 0.000 0.243 326 G C 0.391 175.085 174.900 -0.343 0.000 1.229 326 G CA 0.092 44.640 45.100 -0.919 0.000 0.843 326 G HN 0.294 nan 8.290 nan 0.000 0.578 327 E N -0.456 119.655 120.200 -0.147 0.000 3.196 327 E HA 0.495 4.845 4.350 -0.000 0.000 0.268 327 E C 1.731 178.385 176.600 0.089 0.000 1.430 327 E CA 0.750 57.137 56.400 -0.022 0.000 1.176 327 E CB -0.716 28.973 29.700 -0.018 0.000 1.228 327 E HN 0.914 nan 8.360 nan 0.000 0.730 328 E N -1.580 118.668 120.200 0.080 0.000 2.152 328 E HA 0.043 4.392 4.350 -0.000 0.000 0.192 328 E C 1.323 177.996 176.600 0.121 0.000 0.983 328 E CA 1.564 58.025 56.400 0.102 0.000 0.818 328 E CB -0.595 29.141 29.700 0.060 0.000 0.758 328 E HN 1.198 nan 8.360 nan 0.000 0.467 329 N N -0.608 118.159 118.700 0.112 0.000 2.646 329 N HA 0.541 5.281 4.740 -0.000 0.000 0.303 329 N C 1.081 176.688 175.510 0.163 0.000 1.921 329 N CA 0.756 53.888 53.050 0.137 0.000 0.872 329 N CB -0.143 38.395 38.487 0.084 0.000 1.327 329 N HN 0.598 nan 8.380 nan 0.000 0.492 330 S N -0.633 115.171 115.700 0.174 0.000 2.660 330 S HA 0.218 4.688 4.470 -0.000 0.000 0.228 330 S C 0.731 175.408 174.600 0.128 0.000 0.966 330 S CA -0.032 58.226 58.200 0.096 0.000 0.940 330 S CB -0.875 62.314 63.200 -0.020 0.000 0.773 330 S HN 0.558 nan 8.310 nan 0.000 0.535 331 F N 3.918 123.911 119.950 0.072 0.000 2.521 331 F HA 0.021 4.548 4.527 -0.001 0.000 0.384 331 F C 1.265 177.116 175.800 0.084 0.000 1.148 331 F CA -0.171 57.874 58.000 0.075 0.000 1.364 331 F CB -0.611 38.422 39.000 0.054 0.000 1.748 331 F HN 0.238 nan 8.300 nan 0.000 0.660 336 G N 1.347 110.206 108.800 0.098 0.000 2.615 336 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.213 336 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.213 336 G C 1.277 176.155 174.900 -0.037 0.000 1.135 336 G CA 0.670 45.788 45.100 0.030 0.000 0.772 336 G HN 0.405 nan 8.290 nan 0.000 0.542 337 L N -0.676 120.463 121.223 -0.140 0.000 2.116 337 L HA 0.153 4.493 4.340 -0.000 0.000 0.200 337 L C 2.658 179.357 176.870 -0.285 0.000 1.084 337 L CA 0.145 54.744 54.840 -0.403 0.000 0.766 337 L CB -0.525 41.005 42.059 -0.880 0.000 0.930 337 L HN 0.066 nan 8.230 nan 0.000 0.453 338 L N 0.450 121.566 121.223 -0.178 0.000 2.127 338 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 338 L C 2.396 179.327 176.870 0.102 0.000 1.089 338 L CA 1.902 56.818 54.840 0.127 0.000 0.757 338 L CB -1.113 41.040 42.059 0.157 0.000 0.899 338 L HN 0.368 nan 8.230 nan 0.000 0.434 339 G N -0.686 108.142 108.800 0.046 0.000 2.421 339 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 339 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 339 G C 1.617 176.560 174.900 0.072 0.000 1.171 339 G CA 0.650 45.784 45.100 0.055 0.000 0.775 339 G HN 0.223 nan 8.290 nan 0.000 0.543 340 M N -0.507 119.128 119.600 0.059 0.000 2.086 340 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 340 M C 2.731 179.099 176.300 0.114 0.000 1.067 340 M CA 1.163 56.507 55.300 0.074 0.000 1.116 340 M CB -0.225 32.408 32.600 0.056 0.000 1.348 340 M HN 0.146 nan 8.290 nan 0.000 0.407 341 R N 0.822 121.422 120.500 0.167 0.000 2.082 341 R HA -0.168 4.172 4.340 -0.000 0.000 0.228 341 R C 1.735 178.123 176.300 0.146 0.000 1.140 341 R CA 2.071 58.285 56.100 0.191 0.000 0.920 341 R CB -0.925 29.549 30.300 0.290 0.000 0.828 341 R HN 0.443 nan 8.270 nan 0.000 0.430 342 E N -0.486 119.798 120.200 0.140 0.000 2.172 342 E HA -0.336 4.014 4.350 -0.000 0.000 0.213 342 E C 2.251 178.943 176.600 0.153 0.000 1.051 342 E CA 2.439 58.908 56.400 0.115 0.000 0.860 342 E CB -0.078 29.679 29.700 0.094 0.000 0.755 342 E HN 0.124 nan 8.360 nan 0.000 0.462 343 R N 0.003 120.591 120.500 0.145 0.000 2.092 343 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 343 R C 2.536 178.921 176.300 0.143 0.000 1.140 343 R CA 1.507 57.699 56.100 0.153 0.000 0.910 343 R CB -1.266 29.092 30.300 0.096 0.000 0.822 343 R HN 0.295 nan 8.270 nan 0.000 0.433 344 L N 0.654 121.937 121.223 0.100 0.000 2.051 344 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 344 L C 3.144 180.073 176.870 0.097 0.000 1.076 344 L CA 2.435 57.320 54.840 0.075 0.000 0.758 344 L CB -1.316 40.784 42.059 0.069 0.000 0.890 344 L HN 0.597 nan 8.230 nan 0.000 0.433 345 E N 0.371 120.646 120.200 0.125 0.000 2.077 345 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 345 E C 1.990 178.708 176.600 0.197 0.000 0.989 345 E CA 1.560 58.035 56.400 0.126 0.000 0.800 345 E CB -0.912 28.851 29.700 0.104 0.000 0.746 345 E HN 0.448 nan 8.360 nan 0.000 0.452 346 F N 1.388 121.347 119.950 0.015 0.000 2.234 346 F HA 0.242 4.769 4.527 -0.000 0.000 0.299 346 F C 2.397 178.198 175.800 0.002 0.000 1.087 346 F CA 0.816 58.821 58.000 0.008 0.000 1.340 346 F CB -0.767 38.240 39.000 0.011 0.000 1.031 346 F HN 0.252 nan 8.300 nan 0.000 0.500 347 A N 0.177 123.050 122.820 0.088 0.000 2.252 347 A HA 0.045 4.365 4.320 -0.000 0.000 0.207 347 A C 0.816 178.401 177.584 0.002 0.000 1.194 347 A CA 0.732 52.734 52.037 -0.059 0.000 0.809 347 A CB -1.207 17.749 19.000 -0.074 0.000 0.814 347 A HN 0.635 nan 8.150 nan 0.000 0.482 348 N N -2.536 116.205 118.700 0.068 0.000 2.782 348 N HA -0.165 4.574 4.740 -0.000 0.000 0.251 348 N C 0.578 176.095 175.510 0.011 0.000 1.101 348 N CA 0.595 53.671 53.050 0.043 0.000 0.764 348 N CB -1.245 37.255 38.487 0.020 0.000 1.122 348 N HN 0.669 nan 8.380 nan 0.000 0.561 349 G N -0.850 107.961 108.800 0.017 0.000 2.890 349 G HA2 0.783 4.743 3.960 -0.000 0.000 0.189 349 G HA3 0.783 4.743 3.960 -0.000 0.000 0.189 349 G C -0.461 174.458 174.900 0.032 0.000 1.342 349 G CA 0.295 45.396 45.100 0.001 0.000 1.026 349 G HN 0.501 nan 8.290 nan 0.000 0.579 350 S N -1.695 114.022 115.700 0.028 0.000 2.556 350 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 350 S C -1.246 173.416 174.600 0.104 0.000 1.135 350 S CA -0.712 57.536 58.200 0.080 0.000 0.858 350 S CB 1.758 64.985 63.200 0.046 0.000 1.114 350 S HN 1.148 nan 8.310 nan 0.000 0.468 351 L N 1.827 123.186 121.223 0.228 0.000 2.410 351 L HA 0.798 5.138 4.340 -0.000 0.000 0.270 351 L C -1.942 175.207 176.870 0.466 0.000 0.983 351 L CA -0.440 54.556 54.840 0.259 0.000 0.822 351 L CB 1.748 43.922 42.059 0.192 0.000 1.285 351 L HN 0.970 nan 8.230 nan 0.000 0.409 352 H N 4.690 123.783 119.070 0.039 0.000 2.821 352 H HA 0.686 5.242 4.556 -0.000 0.000 0.373 352 H C -1.090 174.249 175.328 0.017 0.000 1.165 352 H CA -0.557 55.502 56.048 0.019 0.000 1.154 352 H CB 2.593 32.356 29.762 0.003 0.000 1.765 352 H HN 0.590 nan 8.280 nan 0.000 0.549 353 I N 1.094 121.721 120.570 0.095 0.000 2.802 353 I HA 0.246 4.415 4.170 -0.000 0.000 0.298 353 I C -1.348 174.748 176.117 -0.035 0.000 1.176 353 I CA -0.645 60.666 61.300 0.018 0.000 1.025 353 I CB 2.454 40.446 38.000 -0.015 0.000 1.243 353 I HN 0.600 nan 8.210 nan 0.000 0.424 354 D N 3.151 123.515 120.400 -0.059 0.000 2.686 354 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 354 D C -0.007 176.237 176.300 -0.093 0.000 1.260 354 D CA -0.196 53.765 54.000 -0.064 0.000 0.910 354 D CB 1.696 42.485 40.800 -0.018 0.000 1.323 354 D HN 0.509 nan 8.370 nan 0.000 0.561 355 T N 0.810 115.298 114.554 -0.111 0.000 3.312 355 T HA 0.111 4.461 4.350 -0.000 0.000 0.251 355 T C 1.167 175.874 174.700 0.011 0.000 1.012 355 T CA -0.324 61.729 62.100 -0.078 0.000 0.925 355 T CB 0.473 69.292 68.868 -0.081 0.000 1.049 355 T HN 0.285 nan 8.240 nan 0.000 0.583 356 E N 3.489 123.691 120.200 0.003 0.000 2.001 356 E HA -0.032 4.317 4.350 -0.000 0.000 0.193 356 E C 1.152 177.770 176.600 0.031 0.000 0.994 356 E CA 1.619 58.030 56.400 0.018 0.000 0.815 356 E CB -0.575 29.132 29.700 0.012 0.000 0.770 356 E HN 0.712 nan 8.360 nan 0.000 0.453 357 N N -0.508 118.210 118.700 0.030 0.000 2.621 357 N HA 0.523 5.262 4.740 -0.000 0.000 0.237 357 N C 0.637 176.176 175.510 0.049 0.000 0.997 357 N CA 0.208 53.280 53.050 0.038 0.000 0.918 357 N CB 0.193 38.699 38.487 0.031 0.000 1.122 357 N HN 0.589 nan 8.380 nan 0.000 0.510 358 G N 0.453 109.294 108.800 0.069 0.000 2.536 358 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.277 358 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.277 358 G C 0.135 175.095 174.900 0.099 0.000 1.155 358 G CA 0.751 45.906 45.100 0.092 0.000 0.960 358 G HN 1.718 nan 8.290 nan 0.000 0.544 359 T N -0.456 114.143 114.554 0.074 0.000 3.032 359 T HA 0.830 5.180 4.350 -0.000 0.000 0.312 359 T C -0.542 174.164 174.700 0.010 0.000 1.078 359 T CA 0.571 62.684 62.100 0.021 0.000 1.028 359 T CB 1.820 70.737 68.868 0.080 0.000 1.091 359 T HN 1.693 nan 8.240 nan 0.000 0.457 360 K N 2.460 122.846 120.400 -0.024 0.000 2.545 360 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 360 K C -1.084 175.519 176.600 0.006 0.000 0.948 360 K CA -0.745 55.544 56.287 0.003 0.000 0.827 360 K CB 1.031 33.538 32.500 0.012 0.000 1.128 360 K HN 0.770 nan 8.250 nan 0.000 0.429 361 L N 2.853 124.090 121.223 0.024 0.000 2.262 361 L HA 0.405 4.744 4.340 -0.000 0.000 0.288 361 L C -0.200 176.693 176.870 0.038 0.000 1.035 361 L CA -0.777 54.085 54.840 0.037 0.000 0.820 361 L CB 1.912 43.994 42.059 0.039 0.000 1.204 361 L HN 0.762 nan 8.230 nan 0.000 0.424 362 T N 5.064 119.644 114.554 0.044 0.000 2.770 362 T HA 0.501 4.850 4.350 -0.000 0.000 0.297 362 T C -0.017 174.684 174.700 0.001 0.000 0.997 362 T CA -0.329 61.777 62.100 0.009 0.000 0.949 362 T CB 0.705 69.557 68.868 -0.026 0.000 0.941 362 T HN 0.370 nan 8.240 nan 0.000 0.457 363 M N 3.190 122.788 119.600 -0.003 0.000 2.238 363 M HA 0.700 5.180 4.480 -0.000 0.000 0.350 363 M C -0.016 176.262 176.300 -0.038 0.000 1.138 363 M CA -0.456 54.841 55.300 -0.004 0.000 1.040 363 M CB 1.593 34.199 32.600 0.010 0.000 1.639 363 M HN 0.637 nan 8.290 nan 0.000 0.451 364 A N 3.745 126.536 122.820 -0.047 0.000 2.498 364 A HA 0.995 5.315 4.320 -0.000 0.000 0.298 364 A C -1.376 176.182 177.584 -0.044 0.000 1.075 364 A CA -0.640 51.361 52.037 -0.060 0.000 0.714 364 A CB 1.535 20.478 19.000 -0.095 0.000 1.299 364 A HN 0.877 nan 8.150 nan 0.000 0.407 365 I N 0.290 120.830 120.570 -0.050 0.000 2.984 365 I HA 0.476 4.646 4.170 -0.000 0.000 0.303 365 I C -2.878 173.205 176.117 -0.056 0.000 1.381 365 I CA -2.235 59.037 61.300 -0.047 0.000 0.988 365 I CB 3.207 41.178 38.000 -0.047 0.000 1.307 365 I HN 0.403 nan 8.210 nan 0.000 0.460 366 P HA 0.336 nan 4.420 nan 0.000 0.285 366 P C -0.923 176.343 177.300 -0.056 0.000 1.259 366 P CA -0.175 62.886 63.100 -0.065 0.000 0.794 366 P CB 0.921 32.581 31.700 -0.068 0.000 0.940 367 N N 2.122 120.794 118.700 -0.047 0.000 2.784 367 N HA 0.103 4.842 4.740 -0.000 0.000 0.227 367 N C 0.297 175.796 175.510 -0.020 0.000 1.109 367 N CA 0.187 53.216 53.050 -0.035 0.000 1.184 367 N CB -0.352 38.118 38.487 -0.028 0.000 1.554 367 N HN 0.302 nan 8.380 nan 0.000 0.589 368 N N 0.000 118.703 118.700 0.005 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.065 53.050 0.026 0.000 0.885 368 N CB 0.000 38.528 38.487 0.068 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667