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 2w2q_1_A DATA FIRST_RESID 153 DATA SEQUENCE SIPWNLERIT PPRXXXXXXX XXXXXSLVEV YLLDTSIQSD HREIEGRVMV DATA SEQUENCE TDFENVPEED XXXXXXXXSK cDSHGTHLAG VVSGRDAGVA KGASMRSLRV DATA SEQUENCE LNcQGKGTVS GTLIGLEFIR KSQLVQPVGP LVVLLPLAGG YSRVLNAACQ DATA SEQUENCE RLARAGVVLV TAAGNFRDDA cLYSPASAPE VITVGATNAQ DQPVTLGTLG DATA SEQUENCE TNFGRcVDLF APGEDIIGAS SHCSTCFVSQ SGTSQAAAHV AGIAAMMLSA DATA SEQUENCE EPELTLAELR QRLIHFSAKD VINEAWFPED QRVLTPNLVA ALPPS 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 153 S HA 0.000 nan 4.470 nan 0.000 0.327 153 S C 0.000 174.587 174.600 -0.022 0.000 1.055 153 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 153 S CB 0.000 63.202 63.200 0.003 0.000 0.593 154 I N 0.862 121.427 120.570 -0.008 0.000 2.582 154 I HA 0.759 4.928 4.170 -0.002 0.000 0.292 154 I C -2.882 173.236 176.117 0.002 0.000 1.066 154 I CA -1.973 59.315 61.300 -0.018 0.000 1.053 154 I CB 1.741 39.729 38.000 -0.020 0.000 1.241 154 I HN 0.349 nan 8.210 nan 0.000 0.421 155 P HA -0.066 nan 4.420 nan 0.000 0.263 155 P C 0.676 177.965 177.300 -0.019 0.000 1.175 155 P CA -0.051 63.038 63.100 -0.018 0.000 0.761 155 P CB 0.176 31.826 31.700 -0.084 0.000 0.794 156 W N 5.787 127.097 121.300 0.016 0.000 2.331 156 W HA -0.256 4.400 4.660 -0.008 0.000 0.291 156 W C 0.981 177.512 176.519 0.019 0.000 1.214 156 W CA 1.650 59.001 57.345 0.010 0.000 1.228 156 W CB -1.328 28.133 29.460 0.002 0.000 1.135 156 W HN 0.353 nan 8.180 nan 0.000 0.537 157 N N 1.758 119.819 118.700 -1.065 0.000 2.300 157 N HA -0.156 4.583 4.740 -0.002 0.000 0.179 157 N C 1.933 177.208 175.510 -0.392 0.000 1.016 157 N CA 1.483 53.813 53.050 -1.200 0.000 0.876 157 N CB -1.159 36.605 38.487 -1.206 0.000 0.979 157 N HN 0.324 nan 8.380 nan 0.000 0.432 158 L N 0.568 121.665 121.223 -0.211 0.000 2.131 158 L HA 0.026 4.365 4.340 -0.002 0.000 0.206 158 L C 2.664 179.501 176.870 -0.054 0.000 1.087 158 L CA 0.911 55.699 54.840 -0.088 0.000 0.767 158 L CB -0.435 41.575 42.059 -0.081 0.000 0.917 158 L HN 0.147 nan 8.230 nan 0.000 0.441 159 E N 0.468 120.645 120.200 -0.039 0.000 2.058 159 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 159 E C 2.260 178.877 176.600 0.028 0.000 0.997 159 E CA 1.175 57.583 56.400 0.012 0.000 0.801 159 E CB 0.101 29.835 29.700 0.057 0.000 0.746 159 E HN 0.102 nan 8.360 nan 0.000 0.450 160 R N 0.747 121.266 120.500 0.032 0.000 2.120 160 R HA -0.100 4.239 4.340 -0.002 0.000 0.234 160 R C 2.164 178.482 176.300 0.031 0.000 1.123 160 R CA 1.557 57.699 56.100 0.070 0.000 0.975 160 R CB -0.486 29.898 30.300 0.140 0.000 0.866 160 R HN 0.476 nan 8.270 nan 0.000 0.446 161 I N -3.094 117.473 120.570 -0.005 0.000 3.419 161 I HA 0.200 4.369 4.170 -0.002 0.000 0.286 161 I C -0.236 175.889 176.117 0.013 0.000 1.268 161 I CA 0.190 61.498 61.300 0.012 0.000 1.414 161 I CB 0.149 38.163 38.000 0.024 0.000 1.074 161 I HN -0.217 nan 8.210 nan 0.000 0.457 162 T N 5.832 120.390 114.554 0.006 0.000 2.727 162 T HA 0.358 4.707 4.350 -0.002 0.000 0.298 162 T C -2.268 172.438 174.700 0.010 0.000 0.942 162 T CA -0.975 61.124 62.100 -0.001 0.000 0.997 162 T CB 0.717 69.581 68.868 -0.007 0.000 0.917 162 T HN 0.201 nan 8.240 nan 0.000 0.487 163 P HA 0.229 nan 4.420 nan 0.000 0.271 163 P C -1.980 175.330 177.300 0.016 0.000 1.218 163 P CA -1.392 61.721 63.100 0.021 0.000 0.780 163 P CB 0.595 32.309 31.700 0.025 0.000 0.901 164 P HA -0.175 nan 4.420 nan 0.000 0.216 164 P C 1.028 178.337 177.300 0.014 0.000 1.157 164 P CA 1.971 65.082 63.100 0.018 0.000 0.880 164 P CB -0.247 31.466 31.700 0.022 0.000 0.791 179 L N 2.794 124.011 121.223 -0.011 0.000 2.492 179 L HA 0.248 4.587 4.340 -0.002 0.000 0.223 179 L C -0.021 176.846 176.870 -0.005 0.000 1.132 179 L CA 0.344 55.180 54.840 -0.007 0.000 0.850 179 L CB -0.000 42.057 42.059 -0.002 0.000 0.966 179 L HN 0.139 nan 8.230 nan 0.000 0.454 180 V N 0.455 120.364 119.914 -0.009 0.000 2.572 180 V HA 0.047 4.166 4.120 -0.002 0.000 0.291 180 V C 0.086 176.166 176.094 -0.022 0.000 1.039 180 V CA -0.116 62.181 62.300 -0.007 0.000 1.055 180 V CB 1.101 32.918 31.823 -0.009 0.000 0.969 180 V HN 0.111 nan 8.190 nan 0.000 0.482 181 E N 3.462 123.654 120.200 -0.013 0.000 2.187 181 E HA 0.587 4.936 4.350 -0.002 0.000 0.268 181 E C -1.282 175.283 176.600 -0.059 0.000 0.896 181 E CA -0.445 55.909 56.400 -0.077 0.000 0.766 181 E CB 1.978 31.623 29.700 -0.091 0.000 1.142 181 E HN 0.423 nan 8.360 nan 0.000 0.408 182 V N 5.364 125.196 119.914 -0.136 0.000 2.357 182 V HA 0.348 4.467 4.120 -0.002 0.000 0.284 182 V C -0.886 175.121 176.094 -0.145 0.000 1.018 182 V CA -0.716 61.546 62.300 -0.063 0.000 0.841 182 V CB 0.492 32.287 31.823 -0.047 0.000 0.991 182 V HN 0.629 nan 8.190 nan 0.000 0.437 183 Y N 4.737 125.039 120.300 0.003 0.000 2.323 183 Y HA 0.618 5.167 4.550 -0.001 0.000 0.331 183 Y C -0.065 175.837 175.900 0.004 0.000 1.092 183 Y CA -0.570 57.536 58.100 0.010 0.000 1.150 183 Y CB 1.702 40.170 38.460 0.014 0.000 1.200 183 Y HN 0.524 nan 8.280 nan 0.000 0.472 184 L N 5.076 126.381 121.223 0.137 0.000 2.319 184 L HA 0.552 4.891 4.340 -0.002 0.000 0.281 184 L C -1.715 175.211 176.870 0.094 0.000 1.005 184 L CA -0.703 54.190 54.840 0.088 0.000 0.828 184 L CB 0.876 42.959 42.059 0.040 0.000 1.227 184 L HN 0.495 nan 8.230 nan 0.000 0.415 185 L N 5.964 127.234 121.223 0.078 0.000 2.264 185 L HA 0.632 4.971 4.340 -0.002 0.000 0.287 185 L C -0.230 176.688 176.870 0.079 0.000 1.039 185 L CA 0.216 55.093 54.840 0.062 0.000 0.829 185 L CB 1.028 43.101 42.059 0.024 0.000 1.211 185 L HN 0.730 nan 8.230 nan 0.000 0.427 186 D N -0.436 120.019 120.400 0.091 0.000 3.557 186 D HA 0.370 5.009 4.640 -0.002 0.000 0.331 186 D C -0.222 176.139 176.300 0.102 0.000 1.442 186 D CA -0.033 54.039 54.000 0.120 0.000 0.971 186 D CB 0.935 41.827 40.800 0.153 0.000 1.423 186 D HN 0.445 nan 8.370 nan 0.000 0.604 187 T N -1.081 113.546 114.554 0.121 0.000 2.689 187 T HA 0.431 4.780 4.350 -0.002 0.000 0.308 187 T C 0.625 175.364 174.700 0.064 0.000 1.021 187 T CA -0.249 61.900 62.100 0.082 0.000 0.973 187 T CB 0.325 69.250 68.868 0.096 0.000 1.113 187 T HN 0.439 nan 8.240 nan 0.000 0.522 188 S N 0.152 115.879 115.700 0.044 0.000 2.580 188 S HA 0.427 4.896 4.470 -0.002 0.000 0.266 188 S C 0.207 174.826 174.600 0.031 0.000 1.354 188 S CA -0.790 57.428 58.200 0.031 0.000 1.008 188 S CB -0.551 62.660 63.200 0.018 0.000 0.898 188 S HN 1.045 nan 8.310 nan 0.000 0.555 189 I N -2.199 118.383 120.570 0.020 0.000 2.828 189 I HA 0.460 4.629 4.170 -0.002 0.000 0.302 189 I C -0.500 175.622 176.117 0.008 0.000 1.101 189 I CA -1.041 60.265 61.300 0.010 0.000 1.031 189 I CB 2.082 40.083 38.000 0.002 0.000 1.231 189 I HN 0.638 nan 8.210 nan 0.000 0.427 190 Q N 2.983 122.787 119.800 0.007 0.000 2.472 190 Q HA 0.177 4.516 4.340 -0.002 0.000 0.227 190 Q C 0.786 176.805 176.000 0.031 0.000 1.156 190 Q CA -0.027 55.790 55.803 0.024 0.000 0.924 190 Q CB 0.911 29.677 28.738 0.046 0.000 1.354 190 Q HN 0.980 nan 8.270 nan 0.000 0.525 191 S N 1.926 117.638 115.700 0.019 0.000 2.447 191 S HA -0.124 4.345 4.470 -0.002 0.000 0.233 191 S C 0.930 175.543 174.600 0.022 0.000 1.006 191 S CA 1.163 59.372 58.200 0.015 0.000 0.957 191 S CB 0.067 63.271 63.200 0.007 0.000 0.773 191 S HN 0.761 nan 8.310 nan 0.000 0.507 192 D N 0.124 120.538 120.400 0.024 0.000 2.325 192 D HA 0.019 4.658 4.640 -0.002 0.000 0.225 192 D C 0.294 176.599 176.300 0.009 0.000 1.096 192 D CA -0.435 53.571 54.000 0.010 0.000 0.844 192 D CB -1.086 39.711 40.800 -0.005 0.000 0.925 192 D HN 0.592 nan 8.370 nan 0.000 0.513 193 H N 1.204 120.242 119.070 -0.052 0.000 2.972 193 H HA 0.071 4.626 4.556 -0.003 0.000 0.343 193 H C 1.680 176.966 175.328 -0.070 0.000 1.054 193 H CA 0.203 56.205 56.048 -0.078 0.000 1.412 193 H CB 0.909 30.604 29.762 -0.111 0.000 1.385 193 H HN -0.159 nan 8.280 nan 0.000 0.600 194 R N 2.668 122.967 120.500 -0.336 0.000 2.139 194 R HA -0.187 4.152 4.340 -0.002 0.000 0.243 194 R C 1.438 177.768 176.300 0.050 0.000 1.145 194 R CA 1.783 57.810 56.100 -0.121 0.000 0.976 194 R CB 0.078 30.284 30.300 -0.157 0.000 0.866 194 R HN 0.747 nan 8.270 nan 0.000 0.449 195 E N 0.226 120.562 120.200 0.227 0.000 2.153 195 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 195 E C 1.802 178.446 176.600 0.073 0.000 0.988 195 E CA 1.652 58.156 56.400 0.174 0.000 0.811 195 E CB 0.102 29.887 29.700 0.141 0.000 0.746 195 E HN 0.657 nan 8.360 nan 0.000 0.466 196 I N -2.878 117.731 120.570 0.066 0.000 4.439 196 I HA 0.274 4.443 4.170 -0.002 0.000 0.331 196 I C 0.612 176.735 176.117 0.011 0.000 1.345 196 I CA -0.405 60.904 61.300 0.014 0.000 1.193 196 I CB 0.299 38.290 38.000 -0.015 0.000 1.221 196 I HN -0.258 nan 8.210 nan 0.000 0.429 197 E N 2.787 123.000 120.200 0.021 0.000 2.608 197 E HA 0.119 4.468 4.350 -0.002 0.000 0.259 197 E C 1.369 177.967 176.600 -0.002 0.000 0.951 197 E CA 1.385 57.788 56.400 0.006 0.000 0.945 197 E CB 0.248 29.946 29.700 -0.003 0.000 0.916 197 E HN 0.594 nan 8.360 nan 0.000 0.477 198 G N 4.026 112.823 108.800 -0.005 0.000 2.189 198 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.267 198 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.267 198 G C 1.002 175.893 174.900 -0.014 0.000 0.975 198 G CA 0.753 45.848 45.100 -0.009 0.000 0.644 198 G HN 0.599 nan 8.290 nan 0.000 0.537 199 R N -1.058 119.432 120.500 -0.017 0.000 2.412 199 R HA 0.428 4.767 4.340 -0.002 0.000 0.212 199 R C 0.664 176.941 176.300 -0.038 0.000 0.878 199 R CA 0.872 56.956 56.100 -0.027 0.000 1.022 199 R CB 0.722 31.007 30.300 -0.025 0.000 1.265 199 R HN 0.345 nan 8.270 nan 0.000 0.620 200 V N 2.535 122.430 119.914 -0.032 0.000 2.347 200 V HA 0.384 4.503 4.120 -0.002 0.000 0.280 200 V C 0.037 176.115 176.094 -0.027 0.000 1.021 200 V CA -0.588 61.688 62.300 -0.039 0.000 0.847 200 V CB 1.453 33.254 31.823 -0.036 0.000 0.990 200 V HN 0.204 nan 8.190 nan 0.000 0.444 201 M N 5.767 125.347 119.600 -0.033 0.000 2.146 201 M HA 0.390 4.869 4.480 -0.002 0.000 0.357 201 M C -0.898 175.407 176.300 0.007 0.000 1.261 201 M CA -0.180 55.114 55.300 -0.011 0.000 1.106 201 M CB 1.307 33.900 32.600 -0.011 0.000 1.612 201 M HN 0.434 nan 8.290 nan 0.000 0.470 202 V N 5.940 125.866 119.914 0.019 0.000 2.389 202 V HA 0.138 4.257 4.120 -0.002 0.000 0.264 202 V C 0.914 177.040 176.094 0.053 0.000 1.049 202 V CA -0.381 61.937 62.300 0.031 0.000 0.932 202 V CB 0.479 32.315 31.823 0.021 0.000 1.011 202 V HN 0.978 nan 8.190 nan 0.000 0.475 203 T N 1.146 115.749 114.554 0.082 0.000 2.766 203 T HA 0.083 4.432 4.350 -0.002 0.000 0.295 203 T C 0.953 175.685 174.700 0.053 0.000 1.024 203 T CA -0.090 62.083 62.100 0.121 0.000 1.018 203 T CB 0.756 69.747 68.868 0.204 0.000 1.002 203 T HN 0.734 nan 8.240 nan 0.000 0.532 204 D N -0.598 119.835 120.400 0.056 0.000 2.363 204 D HA -0.026 4.613 4.640 -0.002 0.000 0.226 204 D C 0.326 176.553 176.300 -0.121 0.000 1.020 204 D CA -0.295 53.701 54.000 -0.008 0.000 0.892 204 D CB -0.614 40.209 40.800 0.039 0.000 0.900 204 D HN 0.527 nan 8.370 nan 0.000 0.531 205 F N 1.877 121.588 119.950 -0.399 0.000 2.541 205 F HA 0.181 4.707 4.527 -0.002 0.000 0.378 205 F C 0.263 175.910 175.800 -0.255 0.000 1.068 205 F CA 0.016 57.712 58.000 -0.507 0.000 1.199 205 F CB 0.494 38.911 39.000 -0.971 0.000 1.091 205 F HN -0.186 nan 8.300 nan 0.000 0.555 206 E N 5.710 125.430 120.200 -0.799 0.000 2.294 206 E HA 0.173 4.522 4.350 -0.002 0.000 0.272 206 E C -1.748 174.462 176.600 -0.650 0.000 0.896 206 E CA -0.692 55.420 56.400 -0.480 0.000 0.802 206 E CB 0.912 30.465 29.700 -0.245 0.000 1.267 206 E HN 0.605 nan 8.360 nan 0.000 0.406 207 N N 4.409 122.886 118.700 -0.372 0.000 2.609 207 N HA 0.249 4.988 4.740 -0.002 0.000 0.268 207 N C -1.565 173.929 175.510 -0.026 0.000 1.106 207 N CA -0.181 52.756 53.050 -0.189 0.000 0.823 207 N CB 1.603 40.028 38.487 -0.103 0.000 1.263 207 N HN 0.338 nan 8.380 nan 0.000 0.533 208 V N 1.501 121.388 119.914 -0.045 0.000 2.876 208 V HA 0.785 4.904 4.120 -0.002 0.000 0.312 208 V C -2.388 173.695 176.094 -0.017 0.000 1.085 208 V CA -1.679 60.613 62.300 -0.013 0.000 0.945 208 V CB 1.660 33.476 31.823 -0.012 0.000 1.017 208 V HN 0.331 nan 8.190 nan 0.000 0.428 209 P HA 0.296 nan 4.420 nan 0.000 0.274 209 P C -0.461 176.833 177.300 -0.010 0.000 1.246 209 P CA -0.292 62.803 63.100 -0.007 0.000 0.795 209 P CB 0.476 32.176 31.700 -0.000 0.000 1.006 210 E N 0.382 120.576 120.200 -0.010 0.000 2.415 210 E HA 0.074 4.423 4.350 -0.002 0.000 0.263 210 E C -0.584 176.013 176.600 -0.006 0.000 0.995 210 E CA -0.404 55.991 56.400 -0.009 0.000 0.915 210 E CB 0.007 29.702 29.700 -0.009 0.000 0.951 210 E HN 0.238 nan 8.360 nan 0.000 0.449 211 E N 2.658 122.854 120.200 -0.006 0.000 2.415 211 E HA 0.040 4.389 4.350 -0.002 0.000 0.263 211 E C -0.702 175.897 176.600 -0.002 0.000 0.995 211 E CA 0.427 56.825 56.400 -0.003 0.000 0.915 211 E CB 0.477 30.174 29.700 -0.004 0.000 0.951 211 E HN 0.562 nan 8.360 nan 0.000 0.449 222 K N 1.538 121.941 120.400 0.005 0.000 2.211 222 K HA 0.375 4.694 4.320 -0.002 0.000 0.201 222 K C 1.854 178.468 176.600 0.023 0.000 1.052 222 K CA 1.682 57.981 56.287 0.019 0.000 0.973 222 K CB -0.968 31.541 32.500 0.016 0.000 0.766 222 K HN 0.555 nan 8.250 nan 0.000 0.466 223 c N 1.650 120.259 118.600 0.016 0.000 2.413 223 c HA -0.098 4.471 4.570 -0.002 0.000 0.277 223 c C 1.167 175.276 174.090 0.033 0.000 1.265 223 c CA 1.304 57.644 56.329 0.019 0.000 1.752 223 c CB -0.984 41.532 42.510 0.010 0.000 1.998 223 c HN 0.594 nan 8.230 nan 0.000 0.489 224 D N 0.827 121.246 120.400 0.031 0.000 2.349 224 D HA 0.010 4.649 4.640 -0.002 0.000 0.214 224 D C 1.799 178.126 176.300 0.045 0.000 1.063 224 D CA 0.705 54.727 54.000 0.036 0.000 0.847 224 D CB -0.411 40.402 40.800 0.021 0.000 0.933 224 D HN 0.564 nan 8.370 nan 0.000 0.513 225 S N 0.105 115.838 115.700 0.055 0.000 2.353 225 S HA -0.347 4.122 4.470 -0.002 0.000 0.222 225 S C 1.942 176.587 174.600 0.076 0.000 1.035 225 S CA 1.090 59.323 58.200 0.056 0.000 1.025 225 S CB -0.833 62.399 63.200 0.053 0.000 0.902 225 S HN 0.417 nan 8.310 nan 0.000 0.440 226 H N 1.898 120.974 119.070 0.011 0.000 2.270 226 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 226 H C 2.450 177.802 175.328 0.039 0.000 1.077 226 H CA 1.949 58.008 56.048 0.018 0.000 1.294 226 H CB -0.932 28.836 29.762 0.010 0.000 1.371 226 H HN 0.530 nan 8.280 nan 0.000 0.491 227 G N -0.753 108.102 108.800 0.092 0.000 2.408 227 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 227 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 227 G C 1.778 176.661 174.900 -0.028 0.000 1.150 227 G CA 1.120 46.238 45.100 0.030 0.000 0.776 227 G HN 0.405 nan 8.290 nan 0.000 0.542 228 T N -0.229 114.309 114.554 -0.026 0.000 2.746 228 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 228 T C 2.016 176.635 174.700 -0.135 0.000 1.039 228 T CA 1.238 63.286 62.100 -0.086 0.000 1.142 228 T CB -0.383 68.428 68.868 -0.095 0.000 0.866 228 T HN 0.412 nan 8.240 nan 0.000 0.444 229 H N 0.969 119.932 119.070 -0.179 0.000 2.357 229 H HA 0.055 4.609 4.556 -0.002 0.000 0.301 229 H C 2.206 177.430 175.328 -0.174 0.000 1.082 229 H CA 1.155 57.095 56.048 -0.180 0.000 1.342 229 H CB -0.261 29.413 29.762 -0.147 0.000 1.389 229 H HN 0.301 nan 8.280 nan 0.000 0.511 230 L N 0.134 121.296 121.223 -0.102 0.000 2.093 230 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 230 L C 3.116 179.898 176.870 -0.146 0.000 1.085 230 L CA 0.852 55.613 54.840 -0.132 0.000 0.755 230 L CB -0.575 41.401 42.059 -0.138 0.000 0.904 230 L HN 0.249 nan 8.230 nan 0.000 0.435 231 A N 0.569 123.313 122.820 -0.128 0.000 1.908 231 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 231 A C 2.406 179.900 177.584 -0.151 0.000 1.181 231 A CA 1.879 53.846 52.037 -0.116 0.000 0.627 231 A CB -1.257 17.688 19.000 -0.091 0.000 0.818 231 A HN 0.445 nan 8.150 nan 0.000 0.445 232 G N -0.599 108.074 108.800 -0.211 0.000 2.421 232 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.216 232 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.216 232 G C 1.513 176.269 174.900 -0.241 0.000 1.171 232 G CA 1.238 46.199 45.100 -0.231 0.000 0.775 232 G HN 0.331 nan 8.290 nan 0.000 0.543 233 V N 0.548 120.272 119.914 -0.317 0.000 2.332 233 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 233 V C 3.022 178.941 176.094 -0.291 0.000 1.055 233 V CA 1.616 63.711 62.300 -0.342 0.000 1.038 233 V CB -0.463 31.149 31.823 -0.351 0.000 0.651 233 V HN 0.255 nan 8.190 nan 0.000 0.450 234 V N 0.692 120.480 119.914 -0.209 0.000 2.270 234 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 234 V C 2.020 178.037 176.094 -0.128 0.000 1.043 234 V CA 2.276 64.482 62.300 -0.155 0.000 1.014 234 V CB -0.281 31.478 31.823 -0.107 0.000 0.645 234 V HN 0.750 nan 8.190 nan 0.000 0.447 235 S N -1.233 114.399 115.700 -0.114 0.000 2.787 235 S HA 0.313 4.782 4.470 -0.002 0.000 0.255 235 S C 1.002 175.563 174.600 -0.065 0.000 1.051 235 S CA 0.217 58.368 58.200 -0.082 0.000 1.124 235 S CB 0.195 63.353 63.200 -0.070 0.000 1.104 235 S HN 0.539 nan 8.310 nan 0.000 0.623 236 G N 2.709 111.465 108.800 -0.073 0.000 2.321 236 G HA2 0.245 4.204 3.960 -0.002 0.000 0.237 236 G HA3 0.245 4.204 3.960 -0.002 0.000 0.237 236 G C 0.879 175.778 174.900 -0.002 0.000 1.282 236 G CA -0.406 44.678 45.100 -0.027 0.000 0.886 236 G HN 0.622 nan 8.290 nan 0.000 0.528 237 R N 1.365 121.883 120.500 0.030 0.000 2.096 237 R HA -0.043 4.296 4.340 -0.002 0.000 0.235 237 R C 0.809 177.123 176.300 0.023 0.000 1.127 237 R CA 1.598 57.712 56.100 0.023 0.000 0.968 237 R CB -0.047 30.271 30.300 0.030 0.000 0.861 237 R HN 0.416 nan 8.270 nan 0.000 0.440 238 D N 0.637 121.073 120.400 0.060 0.000 2.262 238 D HA 0.091 4.730 4.640 -0.002 0.000 0.212 238 D C 1.227 177.515 176.300 -0.019 0.000 0.964 238 D CA 1.477 55.487 54.000 0.017 0.000 0.875 238 D CB 0.277 41.084 40.800 0.012 0.000 0.996 238 D HN 0.398 nan 8.370 nan 0.000 0.497 239 A N 0.289 123.116 122.820 0.013 0.000 2.508 239 A HA 0.527 4.846 4.320 -0.002 0.000 0.257 239 A C 1.071 178.603 177.584 -0.087 0.000 1.226 239 A CA 0.039 52.055 52.037 -0.034 0.000 0.947 239 A CB 0.281 19.293 19.000 0.020 0.000 1.079 239 A HN 0.133 nan 8.150 nan 0.000 0.531 240 G N -1.069 107.682 108.800 -0.082 0.000 2.504 240 G HA2 0.425 4.384 3.960 -0.002 0.000 0.288 240 G HA3 0.425 4.384 3.960 -0.002 0.000 0.288 240 G C 0.801 175.621 174.900 -0.134 0.000 1.182 240 G CA 0.048 45.071 45.100 -0.128 0.000 0.894 240 G HN 0.049 nan 8.290 nan 0.000 0.521 241 V N 1.181 120.993 119.914 -0.171 0.000 2.346 241 V HA 0.097 4.216 4.120 -0.002 0.000 0.244 241 V C 2.065 178.106 176.094 -0.089 0.000 1.037 241 V CA 1.958 64.176 62.300 -0.136 0.000 1.029 241 V CB -0.326 31.400 31.823 -0.162 0.000 0.663 241 V HN 0.806 nan 8.190 nan 0.000 0.454 242 A N -0.386 122.382 122.820 -0.086 0.000 3.056 242 A HA 0.352 4.671 4.320 -0.002 0.000 0.328 242 A C 1.234 178.783 177.584 -0.058 0.000 1.233 242 A CA -0.414 51.585 52.037 -0.063 0.000 0.965 242 A CB -0.124 18.843 19.000 -0.056 0.000 1.123 242 A HN 0.406 nan 8.150 nan 0.000 0.502 243 K N 0.612 120.980 120.400 -0.053 0.000 2.107 243 K HA -0.228 4.091 4.320 -0.002 0.000 0.211 243 K C 2.117 178.696 176.600 -0.035 0.000 1.049 243 K CA 1.875 58.137 56.287 -0.042 0.000 0.927 243 K CB -0.080 32.399 32.500 -0.034 0.000 0.714 243 K HN 0.670 nan 8.250 nan 0.000 0.452 244 G N 1.629 110.409 108.800 -0.034 0.000 2.480 244 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 244 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 244 G C 0.425 175.303 174.900 -0.037 0.000 1.200 244 G CA 0.634 45.715 45.100 -0.031 0.000 0.782 244 G HN 0.490 nan 8.290 nan 0.000 0.554 245 A N 0.034 122.829 122.820 -0.043 0.000 2.602 245 A HA 0.245 4.564 4.320 -0.002 0.000 0.256 245 A C 0.970 178.521 177.584 -0.054 0.000 0.956 245 A CA 1.054 53.062 52.037 -0.048 0.000 0.878 245 A CB -0.270 18.698 19.000 -0.053 0.000 0.834 245 A HN 0.888 nan 8.150 nan 0.000 0.473 246 S N 2.963 118.628 115.700 -0.059 0.000 2.548 246 S HA 0.616 5.085 4.470 -0.002 0.000 0.277 246 S C -0.003 174.534 174.600 -0.105 0.000 1.315 246 S CA -0.255 57.901 58.200 -0.073 0.000 1.050 246 S CB -0.136 63.022 63.200 -0.071 0.000 0.918 246 S HN 0.569 nan 8.310 nan 0.000 0.497 247 M N 4.111 123.643 119.600 -0.114 0.000 2.518 247 M HA 0.521 5.000 4.480 -0.002 0.000 0.300 247 M C -0.542 175.652 176.300 -0.177 0.000 1.175 247 M CA -0.618 54.593 55.300 -0.148 0.000 0.890 247 M CB 2.493 35.035 32.600 -0.097 0.000 1.710 247 M HN 0.529 nan 8.290 nan 0.000 0.453 248 R N 1.088 121.425 120.500 -0.270 0.000 2.480 248 R HA 0.543 4.882 4.340 -0.002 0.000 0.306 248 R C -0.925 175.346 176.300 -0.048 0.000 0.958 248 R CA -0.560 55.418 56.100 -0.203 0.000 0.861 248 R CB 2.256 32.311 30.300 -0.408 0.000 1.171 248 R HN 0.831 nan 8.270 nan 0.000 0.445 249 S N 3.272 118.987 115.700 0.025 0.000 2.472 249 S HA 0.612 5.081 4.470 -0.002 0.000 0.303 249 S C -0.559 174.096 174.600 0.092 0.000 1.099 249 S CA -0.807 57.429 58.200 0.061 0.000 1.077 249 S CB 1.144 64.364 63.200 0.033 0.000 1.031 249 S HN 0.293 nan 8.310 nan 0.000 0.487 250 L N 2.529 123.811 121.223 0.098 0.000 2.346 250 L HA 0.589 4.928 4.340 -0.002 0.000 0.274 250 L C 0.398 177.341 176.870 0.122 0.000 1.007 250 L CA -0.503 54.394 54.840 0.095 0.000 0.818 250 L CB 1.685 43.736 42.059 -0.013 0.000 1.284 250 L HN 0.763 nan 8.230 nan 0.000 0.424 251 R N 1.644 122.243 120.500 0.166 0.000 2.198 251 R HA 0.456 4.795 4.340 -0.002 0.000 0.339 251 R C 0.135 176.535 176.300 0.166 0.000 1.020 251 R CA -0.081 56.090 56.100 0.119 0.000 0.864 251 R CB 0.839 31.170 30.300 0.051 0.000 1.105 251 R HN 0.641 nan 8.270 nan 0.000 0.463 252 V N 2.355 122.347 119.914 0.129 0.000 3.432 252 V HA 0.347 4.466 4.120 -0.002 0.000 0.298 252 V C -0.118 176.017 176.094 0.067 0.000 1.464 252 V CA -0.198 62.177 62.300 0.126 0.000 1.046 252 V CB 0.240 32.134 31.823 0.120 0.000 0.887 252 V HN 0.433 nan 8.190 nan 0.000 0.441 253 L N 3.126 124.379 121.223 0.050 0.000 2.362 253 L HA 0.582 4.921 4.340 -0.002 0.000 0.275 253 L C 0.107 176.985 176.870 0.014 0.000 0.998 253 L CA -0.653 54.200 54.840 0.022 0.000 0.820 253 L CB 1.902 43.965 42.059 0.006 0.000 1.270 253 L HN 0.385 nan 8.230 nan 0.000 0.415 254 N N 0.610 119.312 118.700 0.003 0.000 2.332 254 N HA 0.040 4.779 4.740 -0.002 0.000 0.282 254 N C 0.819 176.328 175.510 -0.002 0.000 1.288 254 N CA -0.426 52.624 53.050 -0.001 0.000 0.949 254 N CB -0.038 38.446 38.487 -0.004 0.000 1.108 254 N HN 0.562 nan 8.380 nan 0.000 0.542 255 c N -1.464 117.135 118.600 -0.002 0.000 2.432 255 c HA -0.012 4.557 4.570 -0.002 0.000 0.282 255 c C 1.999 176.088 174.090 -0.002 0.000 1.388 255 c CA 0.512 56.842 56.329 0.001 0.000 1.777 255 c CB -1.420 41.090 42.510 0.000 0.000 1.882 255 c HN 0.658 nan 8.230 nan 0.000 0.520 256 Q N -0.035 119.760 119.800 -0.007 0.000 2.320 256 Q HA 0.252 4.591 4.340 -0.002 0.000 0.201 256 Q C 1.432 177.413 176.000 -0.031 0.000 0.910 256 Q CA 0.586 56.382 55.803 -0.012 0.000 0.946 256 Q CB 0.176 28.910 28.738 -0.006 0.000 1.062 256 Q HN 0.658 nan 8.270 nan 0.000 0.503 257 G N 1.961 110.735 108.800 -0.043 0.000 2.160 257 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.244 257 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.244 257 G C -0.151 174.707 174.900 -0.070 0.000 1.022 257 G CA 0.305 45.348 45.100 -0.095 0.000 0.741 257 G HN 0.239 nan 8.290 nan 0.000 0.508 258 K N 0.044 120.426 120.400 -0.030 0.000 2.244 258 K HA 0.670 4.989 4.320 -0.002 0.000 0.260 258 K C 0.731 177.332 176.600 0.002 0.000 0.951 258 K CA 0.047 56.329 56.287 -0.009 0.000 0.826 258 K CB 1.142 33.642 32.500 0.000 0.000 1.108 258 K HN 0.405 nan 8.250 nan 0.000 0.433 259 G N 0.605 109.411 108.800 0.011 0.000 3.105 259 G HA2 0.538 4.497 3.960 -0.002 0.000 0.277 259 G HA3 0.538 4.497 3.960 -0.002 0.000 0.277 259 G C -1.006 173.908 174.900 0.022 0.000 1.375 259 G CA -0.680 44.433 45.100 0.021 0.000 0.962 259 G HN 0.602 nan 8.290 nan 0.000 0.541 260 T N -2.972 111.598 114.554 0.026 0.000 2.924 260 T HA 0.477 4.826 4.350 -0.002 0.000 0.291 260 T C 1.044 175.757 174.700 0.021 0.000 1.045 260 T CA -0.409 61.704 62.100 0.021 0.000 1.015 260 T CB 1.608 70.486 68.868 0.018 0.000 1.103 260 T HN 0.288 nan 8.240 nan 0.000 0.496 261 V N 1.759 121.678 119.914 0.009 0.000 2.343 261 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 261 V C 3.092 179.191 176.094 0.008 0.000 1.051 261 V CA 2.630 64.930 62.300 -0.001 0.000 1.036 261 V CB -1.139 30.671 31.823 -0.022 0.000 0.654 261 V HN 1.096 nan 8.190 nan 0.000 0.451 262 S N 0.880 116.589 115.700 0.014 0.000 2.356 262 S HA -0.116 4.353 4.470 -0.002 0.000 0.223 262 S C 2.150 176.785 174.600 0.057 0.000 1.032 262 S CA 1.457 59.673 58.200 0.026 0.000 1.005 262 S CB -1.117 62.095 63.200 0.021 0.000 0.867 262 S HN 0.533 nan 8.310 nan 0.000 0.449 263 G N 1.456 110.297 108.800 0.069 0.000 2.440 263 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.218 263 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.218 263 G C 1.491 176.482 174.900 0.151 0.000 1.154 263 G CA 1.482 46.658 45.100 0.128 0.000 0.767 263 G HN 0.573 nan 8.290 nan 0.000 0.552 264 T N 1.403 116.002 114.554 0.075 0.000 2.821 264 T HA -0.010 4.339 4.350 -0.002 0.000 0.267 264 T C 2.417 177.114 174.700 -0.005 0.000 1.046 264 T CA 0.810 62.928 62.100 0.029 0.000 1.139 264 T CB -0.176 68.702 68.868 0.016 0.000 0.871 264 T HN 0.160 nan 8.240 nan 0.000 0.454 265 L N 0.319 121.548 121.223 0.010 0.000 2.046 265 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 265 L C 2.458 179.333 176.870 0.007 0.000 1.077 265 L CA 1.345 56.184 54.840 -0.001 0.000 0.747 265 L CB -0.593 41.469 42.059 0.006 0.000 0.896 265 L HN 0.273 nan 8.230 nan 0.000 0.432 266 I N -0.377 120.236 120.570 0.071 0.000 2.315 266 I HA -0.175 3.994 4.170 -0.002 0.000 0.248 266 I C 2.614 178.719 176.117 -0.020 0.000 1.117 266 I CA 1.217 62.605 61.300 0.148 0.000 1.404 266 I CB -0.821 37.361 38.000 0.303 0.000 1.071 266 I HN 0.263 nan 8.210 nan 0.000 0.419 267 G N 1.281 109.915 108.800 -0.276 0.000 2.421 267 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 267 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 267 G C 1.703 176.352 174.900 -0.419 0.000 1.171 267 G CA 0.461 45.020 45.100 -0.902 0.000 0.775 267 G HN 0.257 nan 8.290 nan 0.000 0.543 268 L N 0.082 121.178 121.223 -0.211 0.000 2.083 268 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 268 L C 2.761 179.557 176.870 -0.122 0.000 1.083 268 L CA 1.285 56.036 54.840 -0.148 0.000 0.752 268 L CB -0.338 41.663 42.059 -0.096 0.000 0.899 268 L HN 0.335 nan 8.230 nan 0.000 0.433 269 E N 0.147 120.301 120.200 -0.078 0.000 2.110 269 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 269 E C 2.149 178.730 176.600 -0.032 0.000 0.988 269 E CA 1.173 57.550 56.400 -0.038 0.000 0.804 269 E CB -0.068 29.641 29.700 0.015 0.000 0.745 269 E HN 0.412 nan 8.360 nan 0.000 0.458 270 F N 1.097 120.932 119.950 -0.192 0.000 2.171 270 F HA -0.163 4.363 4.527 -0.002 0.000 0.300 270 F C 1.920 177.598 175.800 -0.203 0.000 1.090 270 F CA 1.275 59.172 58.000 -0.171 0.000 1.293 270 F CB -0.006 38.821 39.000 -0.289 0.000 1.013 270 F HN -0.009 nan 8.300 nan 0.000 0.486 271 I N -0.225 120.239 120.570 -0.176 0.000 2.286 271 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 271 I C 2.519 178.424 176.117 -0.353 0.000 1.104 271 I CA 1.105 62.164 61.300 -0.401 0.000 1.397 271 I CB -0.430 37.268 38.000 -0.503 0.000 1.072 271 I HN 0.034 nan 8.210 nan 0.000 0.417 272 R N 1.761 122.120 120.500 -0.235 0.000 2.096 272 R HA -0.219 4.120 4.340 -0.002 0.000 0.240 272 R C 2.074 178.272 176.300 -0.170 0.000 1.139 272 R CA 1.855 57.852 56.100 -0.171 0.000 0.952 272 R CB -0.320 29.910 30.300 -0.115 0.000 0.854 272 R HN 0.176 nan 8.270 nan 0.000 0.436 273 K N -0.552 119.728 120.400 -0.200 0.000 2.057 273 K HA -0.049 4.270 4.320 -0.002 0.000 0.207 273 K C 2.154 178.619 176.600 -0.226 0.000 1.049 273 K CA 1.866 58.031 56.287 -0.203 0.000 0.931 273 K CB -0.091 32.271 32.500 -0.230 0.000 0.714 273 K HN 0.118 nan 8.250 nan 0.000 0.440 274 S N 0.931 116.441 115.700 -0.316 0.000 2.368 274 S HA -0.219 4.250 4.470 -0.002 0.000 0.225 274 S C 1.900 176.438 174.600 -0.103 0.000 1.030 274 S CA 1.086 59.154 58.200 -0.219 0.000 0.999 274 S CB -0.220 62.859 63.200 -0.202 0.000 0.844 274 S HN 0.346 nan 8.310 nan 0.000 0.459 275 Q N 0.239 119.964 119.800 -0.126 0.000 2.376 275 Q HA -0.101 4.238 4.340 -0.002 0.000 0.211 275 Q C 1.510 177.479 176.000 -0.052 0.000 0.986 275 Q CA 0.991 56.753 55.803 -0.069 0.000 0.886 275 Q CB -0.103 28.579 28.738 -0.093 0.000 0.927 275 Q HN 0.531 nan 8.270 nan 0.000 0.457 276 L N -1.909 119.272 121.223 -0.070 0.000 2.575 276 L HA 0.041 4.380 4.340 -0.002 0.000 0.228 276 L C 1.935 178.777 176.870 -0.047 0.000 1.075 276 L CA -0.120 54.688 54.840 -0.053 0.000 0.867 276 L CB 0.301 42.326 42.059 -0.058 0.000 1.097 276 L HN -0.018 nan 8.230 nan 0.000 0.485 277 V N 0.139 120.017 119.914 -0.061 0.000 2.302 277 V HA -0.123 3.996 4.120 -0.002 0.000 0.243 277 V C 1.204 177.282 176.094 -0.026 0.000 1.036 277 V CA 1.214 63.484 62.300 -0.050 0.000 1.020 277 V CB -0.236 31.543 31.823 -0.074 0.000 0.657 277 V HN 0.517 nan 8.190 nan 0.000 0.453 278 Q N 1.419 121.209 119.800 -0.016 0.000 2.706 278 Q HA 0.394 4.733 4.340 -0.002 0.000 0.250 278 Q C -2.842 173.163 176.000 0.009 0.000 1.120 278 Q CA -1.660 54.144 55.803 0.002 0.000 0.972 278 Q CB 0.877 29.623 28.738 0.013 0.000 1.173 278 Q HN 0.383 nan 8.270 nan 0.000 0.522 279 P HA 0.310 nan 4.420 nan 0.000 0.285 279 P C 0.507 177.809 177.300 0.004 0.000 1.285 279 P CA -0.536 62.566 63.100 0.004 0.000 0.854 279 P CB 1.683 33.380 31.700 -0.005 0.000 1.180 280 V N -2.687 117.230 119.914 0.005 0.000 4.825 280 V HA 0.809 4.928 4.120 -0.002 0.000 0.171 280 V C 0.761 176.865 176.094 0.016 0.000 1.220 280 V CA 0.256 62.560 62.300 0.008 0.000 1.426 280 V CB -1.528 30.297 31.823 0.004 0.000 1.936 280 V HN 0.983 nan 8.190 nan 0.000 0.388 281 G N 0.279 109.087 108.800 0.013 0.000 2.692 281 G HA2 0.002 3.961 3.960 -0.002 0.000 0.686 281 G HA3 0.002 3.961 3.960 -0.002 0.000 0.686 281 G C -2.955 171.960 174.900 0.024 0.000 1.243 281 G CA -0.449 44.661 45.100 0.016 0.000 0.782 281 G HN 0.809 nan 8.290 nan 0.000 0.625 282 P HA 0.481 nan 4.420 nan 0.000 0.268 282 P C -0.290 177.039 177.300 0.049 0.000 1.205 282 P CA -0.290 62.827 63.100 0.028 0.000 0.771 282 P CB 0.844 32.556 31.700 0.019 0.000 0.858 283 L N 3.961 125.220 121.223 0.059 0.000 2.349 283 L HA 0.390 4.729 4.340 -0.002 0.000 0.278 283 L C -0.931 175.993 176.870 0.090 0.000 0.996 283 L CA -0.510 54.393 54.840 0.105 0.000 0.825 283 L CB 1.830 43.946 42.059 0.095 0.000 1.243 283 L HN 0.068 nan 8.230 nan 0.000 0.412 284 V N 5.183 125.165 119.914 0.115 0.000 2.459 284 V HA 0.532 4.651 4.120 -0.002 0.000 0.295 284 V C -0.492 175.683 176.094 0.136 0.000 1.029 284 V CA -0.730 61.624 62.300 0.089 0.000 0.874 284 V CB 1.976 33.831 31.823 0.053 0.000 0.985 284 V HN 0.384 nan 8.190 nan 0.000 0.438 285 V N 6.011 125.981 119.914 0.093 0.000 2.378 285 V HA 0.404 4.523 4.120 -0.002 0.000 0.288 285 V C -0.437 175.695 176.094 0.064 0.000 1.016 285 V CA -0.541 61.816 62.300 0.095 0.000 0.840 285 V CB 1.596 33.438 31.823 0.032 0.000 0.994 285 V HN 0.669 nan 8.190 nan 0.000 0.431 286 L N 7.139 128.405 121.223 0.071 0.000 2.264 286 L HA 0.571 4.910 4.340 -0.002 0.000 0.289 286 L C -0.552 176.350 176.870 0.053 0.000 1.044 286 L CA 0.243 55.113 54.840 0.050 0.000 0.807 286 L CB 0.942 43.024 42.059 0.038 0.000 1.192 286 L HN 0.584 nan 8.230 nan 0.000 0.425 287 L N 8.400 129.651 121.223 0.046 0.000 2.506 287 L HA 0.427 4.766 4.340 -0.002 0.000 0.247 287 L C -1.919 174.989 176.870 0.063 0.000 1.141 287 L CA -1.074 53.795 54.840 0.049 0.000 0.973 287 L CB 1.078 43.157 42.059 0.033 0.000 1.319 287 L HN 0.523 nan 8.230 nan 0.000 0.455 288 P HA 0.181 nan 4.420 nan 0.000 0.214 288 P C -1.019 176.366 177.300 0.142 0.000 1.807 288 P CA -0.117 63.055 63.100 0.120 0.000 0.921 288 P CB -0.096 31.691 31.700 0.146 0.000 1.835 289 L N -2.840 118.438 121.223 0.091 0.000 2.403 289 L HA 1.038 5.377 4.340 -0.002 0.000 0.253 289 L C -1.171 175.748 176.870 0.083 0.000 1.045 289 L CA -1.493 53.391 54.840 0.073 0.000 0.845 289 L CB 1.244 43.337 42.059 0.056 0.000 1.447 289 L HN -0.103 nan 8.230 nan 0.000 0.411 290 A N -0.823 122.062 122.820 0.108 0.000 2.547 290 A HA 0.946 5.265 4.320 -0.002 0.000 0.297 290 A C -0.544 177.142 177.584 0.170 0.000 1.056 290 A CA 0.114 52.244 52.037 0.154 0.000 0.688 290 A CB 1.319 20.442 19.000 0.204 0.000 1.282 290 A HN 1.346 nan 8.150 nan 0.000 0.400 291 G N -0.202 108.686 108.800 0.146 0.000 3.140 291 G HA2 0.712 4.671 3.960 -0.002 0.000 0.271 291 G HA3 0.712 4.671 3.960 -0.002 0.000 0.271 291 G C 0.305 175.270 174.900 0.108 0.000 1.370 291 G CA -0.125 45.041 45.100 0.110 0.000 1.014 291 G HN 1.406 nan 8.290 nan 0.000 0.541 292 G N -1.740 107.053 108.800 -0.012 0.000 2.636 292 G HA2 0.379 4.338 3.960 -0.002 0.000 0.246 292 G HA3 0.379 4.338 3.960 -0.002 0.000 0.246 292 G C -0.214 174.647 174.900 -0.066 0.000 1.216 292 G CA -0.309 44.712 45.100 -0.132 0.000 0.854 292 G HN 0.746 nan 8.290 nan 0.000 0.572 293 Y N 0.633 120.823 120.300 -0.183 0.000 2.944 293 Y HA 0.212 4.761 4.550 -0.002 0.000 0.340 293 Y C 0.590 176.452 175.900 -0.063 0.000 1.275 293 Y CA 0.852 58.890 58.100 -0.103 0.000 1.590 293 Y CB 0.455 38.845 38.460 -0.116 0.000 1.218 293 Y HN 0.394 nan 8.280 nan 0.000 0.576 294 S N 6.933 122.135 115.700 -0.829 0.000 2.707 294 S HA 0.305 4.774 4.470 -0.002 0.000 0.303 294 S C 0.774 174.896 174.600 -0.797 0.000 1.132 294 S CA -0.836 56.982 58.200 -0.637 0.000 1.046 294 S CB 0.889 63.919 63.200 -0.283 0.000 1.004 294 S HN 0.975 nan 8.310 nan 0.000 0.483 295 R N 3.507 123.618 120.500 -0.650 0.000 2.091 295 R HA -0.055 4.284 4.340 -0.002 0.000 0.238 295 R C 1.816 178.010 176.300 -0.177 0.000 1.136 295 R CA 2.054 57.965 56.100 -0.316 0.000 0.959 295 R CB -0.478 29.793 30.300 -0.049 0.000 0.856 295 R HN 0.586 nan 8.270 nan 0.000 0.437 296 V N 0.781 120.607 119.914 -0.145 0.000 2.379 296 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 296 V C 2.100 178.140 176.094 -0.089 0.000 1.044 296 V CA 1.492 63.739 62.300 -0.088 0.000 1.036 296 V CB -0.197 31.589 31.823 -0.061 0.000 0.664 296 V HN 0.373 nan 8.190 nan 0.000 0.453 297 L N 1.068 122.221 121.223 -0.117 0.000 2.046 297 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 297 L C 2.162 178.982 176.870 -0.084 0.000 1.077 297 L CA 2.191 56.976 54.840 -0.091 0.000 0.747 297 L CB -1.175 40.829 42.059 -0.092 0.000 0.896 297 L HN 0.371 nan 8.230 nan 0.000 0.432 298 N N 0.080 118.709 118.700 -0.119 0.000 2.104 298 N HA -0.146 4.593 4.740 -0.002 0.000 0.190 298 N C 1.823 177.309 175.510 -0.040 0.000 1.024 298 N CA 1.641 54.647 53.050 -0.072 0.000 0.853 298 N CB -0.540 37.900 38.487 -0.078 0.000 1.008 298 N HN 0.515 nan 8.380 nan 0.000 0.424 299 A N 0.500 123.293 122.820 -0.046 0.000 1.930 299 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 299 A C 2.286 179.854 177.584 -0.026 0.000 1.175 299 A CA 1.716 53.737 52.037 -0.026 0.000 0.627 299 A CB -0.864 18.122 19.000 -0.024 0.000 0.815 299 A HN 0.303 nan 8.150 nan 0.000 0.443 300 A N -1.009 121.790 122.820 -0.035 0.000 1.933 300 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 300 A C 2.290 179.854 177.584 -0.034 0.000 1.175 300 A CA 1.683 53.700 52.037 -0.034 0.000 0.628 300 A CB -1.201 17.777 19.000 -0.038 0.000 0.814 300 A HN 0.584 nan 8.150 nan 0.000 0.444 301 C N -0.980 118.301 119.300 -0.031 0.000 2.446 301 C HA -0.090 4.369 4.460 -0.002 0.000 0.277 301 C C 2.907 177.887 174.990 -0.018 0.000 1.275 301 C CA 1.215 60.218 59.018 -0.025 0.000 1.727 301 C CB -1.178 26.551 27.740 -0.018 0.000 2.010 301 C HN 0.830 nan 8.230 nan 0.000 0.486 302 Q N 1.341 121.133 119.800 -0.013 0.000 2.096 302 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 302 Q C 2.249 178.243 176.000 -0.011 0.000 0.982 302 Q CA 2.237 58.036 55.803 -0.006 0.000 0.850 302 Q CB -0.276 28.462 28.738 -0.001 0.000 0.901 302 Q HN 0.613 nan 8.270 nan 0.000 0.422 303 R N 0.150 120.640 120.500 -0.016 0.000 2.073 303 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 303 R C 2.075 178.360 176.300 -0.024 0.000 1.134 303 R CA 1.562 57.650 56.100 -0.019 0.000 0.952 303 R CB -0.860 29.427 30.300 -0.021 0.000 0.850 303 R HN 0.421 nan 8.270 nan 0.000 0.433 304 L N 0.447 121.652 121.223 -0.031 0.000 2.046 304 L HA 0.093 4.432 4.340 -0.002 0.000 0.208 304 L C 2.257 179.110 176.870 -0.029 0.000 1.077 304 L CA 2.129 56.945 54.840 -0.039 0.000 0.747 304 L CB -1.009 41.019 42.059 -0.052 0.000 0.896 304 L HN 0.372 nan 8.230 nan 0.000 0.432 305 A N -0.820 121.988 122.820 -0.019 0.000 1.933 305 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 305 A C 2.393 179.973 177.584 -0.008 0.000 1.175 305 A CA 1.564 53.595 52.037 -0.010 0.000 0.628 305 A CB -0.518 18.480 19.000 -0.004 0.000 0.814 305 A HN 0.456 nan 8.150 nan 0.000 0.444 306 R N -0.710 119.784 120.500 -0.010 0.000 2.237 306 R HA 0.031 4.370 4.340 -0.002 0.000 0.219 306 R C 1.718 178.012 176.300 -0.011 0.000 1.080 306 R CA 0.787 56.882 56.100 -0.008 0.000 0.995 306 R CB -0.241 30.054 30.300 -0.008 0.000 0.875 306 R HN 0.470 nan 8.270 nan 0.000 0.462 307 A N -0.130 122.680 122.820 -0.016 0.000 2.337 307 A HA 0.289 4.608 4.320 -0.002 0.000 0.227 307 A C 1.230 178.805 177.584 -0.015 0.000 1.259 307 A CA 0.615 52.641 52.037 -0.019 0.000 0.870 307 A CB 0.083 19.065 19.000 -0.029 0.000 0.927 307 A HN 0.402 nan 8.150 nan 0.000 0.497 308 G N -1.620 107.174 108.800 -0.010 0.000 2.176 308 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.232 308 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.232 308 G C 0.220 175.119 174.900 -0.000 0.000 0.986 308 G CA 0.021 45.119 45.100 -0.003 0.000 0.643 308 G HN 0.747 nan 8.290 nan 0.000 0.522 309 V N 1.144 121.054 119.914 -0.007 0.000 2.715 309 V HA 0.425 4.544 4.120 -0.002 0.000 0.299 309 V C 1.043 177.140 176.094 0.006 0.000 1.054 309 V CA -0.332 61.966 62.300 -0.004 0.000 1.077 309 V CB 1.804 33.612 31.823 -0.025 0.000 0.972 309 V HN 0.255 nan 8.190 nan 0.000 0.484 310 V N 6.545 126.470 119.914 0.017 0.000 2.334 310 V HA 0.304 4.423 4.120 -0.002 0.000 0.267 310 V C -0.132 175.975 176.094 0.023 0.000 1.040 310 V CA -0.275 62.038 62.300 0.021 0.000 0.866 310 V CB 0.763 32.602 31.823 0.027 0.000 1.019 310 V HN 0.566 nan 8.190 nan 0.000 0.468 311 L N 6.289 127.521 121.223 0.015 0.000 2.264 311 L HA 0.560 4.899 4.340 -0.002 0.000 0.289 311 L C -0.198 176.683 176.870 0.018 0.000 1.044 311 L CA -0.065 54.784 54.840 0.015 0.000 0.807 311 L CB 1.683 43.745 42.059 0.004 0.000 1.192 311 L HN 0.350 nan 8.230 nan 0.000 0.425 312 V N 2.028 121.956 119.914 0.023 0.000 2.448 312 V HA 0.657 4.776 4.120 -0.002 0.000 0.295 312 V C 0.085 176.194 176.094 0.024 0.000 1.025 312 V CA -0.427 61.886 62.300 0.022 0.000 0.859 312 V CB 1.706 33.544 31.823 0.026 0.000 0.988 312 V HN 0.787 nan 8.190 nan 0.000 0.431 313 T N 2.772 117.337 114.554 0.018 0.000 2.907 313 T HA 0.766 5.115 4.350 -0.002 0.000 0.290 313 T C -0.248 174.461 174.700 0.016 0.000 1.066 313 T CA -0.019 62.095 62.100 0.024 0.000 1.012 313 T CB 1.757 70.641 68.868 0.026 0.000 1.184 313 T HN 1.020 nan 8.240 nan 0.000 0.522 314 A N 1.193 124.029 122.820 0.027 0.000 2.388 314 A HA 0.655 4.974 4.320 -0.002 0.000 0.257 314 A C 1.425 179.008 177.584 -0.003 0.000 1.095 314 A CA 0.199 52.245 52.037 0.015 0.000 0.791 314 A CB 0.087 19.108 19.000 0.036 0.000 1.029 314 A HN 1.095 nan 8.150 nan 0.000 0.489 315 A N 1.875 124.672 122.820 -0.040 0.000 2.014 315 A HA 0.466 4.785 4.320 -0.002 0.000 0.218 315 A C 1.392 178.936 177.584 -0.067 0.000 1.163 315 A CA 1.445 53.447 52.037 -0.058 0.000 0.652 315 A CB -0.766 18.166 19.000 -0.115 0.000 0.808 315 A HN 2.794 nan 8.150 nan 0.000 0.449 316 G N -1.390 107.368 108.800 -0.070 0.000 2.576 316 G HA2 0.030 3.989 3.960 -0.002 0.000 0.686 316 G HA3 0.030 3.989 3.960 -0.002 0.000 0.686 316 G C -0.875 173.911 174.900 -0.191 0.000 1.242 316 G CA -0.314 44.718 45.100 -0.112 0.000 0.819 316 G HN 0.195 nan 8.290 nan 0.000 0.655 317 N N 0.300 118.707 118.700 -0.489 0.000 2.546 317 N HA 0.364 5.103 4.740 -0.002 0.000 0.286 317 N C 0.213 175.348 175.510 -0.625 0.000 1.259 317 N CA -0.202 52.562 53.050 -0.476 0.000 0.939 317 N CB -0.048 38.173 38.487 -0.444 0.000 1.243 317 N HN 0.393 nan 8.380 nan 0.000 0.511 318 F N -0.248 119.628 119.950 -0.124 0.000 2.688 318 F HA 0.322 4.848 4.527 -0.001 0.000 0.310 318 F C 1.035 176.839 175.800 0.007 0.000 1.098 318 F CA -0.580 57.374 58.000 -0.076 0.000 1.228 318 F CB 0.324 39.224 39.000 -0.167 0.000 1.042 318 F HN -0.063 nan 8.300 nan 0.000 0.557 319 R N 2.128 122.735 120.500 0.177 0.000 3.158 319 R HA -0.236 4.103 4.340 -0.002 0.000 0.244 319 R C -1.164 175.212 176.300 0.127 0.000 0.900 319 R CA 0.571 56.839 56.100 0.279 0.000 0.618 319 R CB -1.352 29.131 30.300 0.305 0.000 1.061 319 R HN 0.339 nan 8.270 nan 0.000 0.471 320 D N -0.927 119.253 120.400 -0.366 0.000 2.610 320 D HA 0.162 4.801 4.640 -0.002 0.000 0.271 320 D C -1.376 174.420 176.300 -0.841 0.000 1.174 320 D CA -0.645 53.144 54.000 -0.352 0.000 0.949 320 D CB 1.289 42.169 40.800 0.133 0.000 1.430 320 D HN 0.149 nan 8.370 nan 0.000 0.467 321 D N 0.275 120.518 120.400 -0.262 0.000 2.401 321 D HA 0.229 4.868 4.640 -0.002 0.000 0.254 321 D C 0.613 176.947 176.300 0.057 0.000 1.192 321 D CA 0.034 53.988 54.000 -0.077 0.000 0.885 321 D CB 1.287 42.143 40.800 0.094 0.000 1.147 321 D HN 0.379 nan 8.370 nan 0.000 0.478 322 A N 3.480 126.312 122.820 0.020 0.000 2.121 322 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 322 A C 2.243 179.939 177.584 0.186 0.000 1.154 322 A CA 0.549 52.662 52.037 0.128 0.000 0.679 322 A CB -0.365 18.650 19.000 0.024 0.000 0.795 322 A HN 0.762 nan 8.150 nan 0.000 0.458 323 c N -0.775 117.890 118.600 0.107 0.000 2.491 323 c HA 0.126 4.695 4.570 -0.002 0.000 0.277 323 c C 1.992 176.098 174.090 0.027 0.000 1.455 323 c CA 0.330 56.699 56.329 0.067 0.000 1.758 323 c CB -1.532 40.990 42.510 0.019 0.000 1.745 323 c HN 0.608 nan 8.230 nan 0.000 0.558 324 L N -1.391 119.817 121.223 -0.023 0.000 2.592 324 L HA 0.182 4.521 4.340 -0.002 0.000 0.227 324 L C -0.203 176.367 176.870 -0.501 0.000 1.127 324 L CA 0.418 55.086 54.840 -0.287 0.000 0.884 324 L CB -0.243 41.541 42.059 -0.459 0.000 1.065 324 L HN 0.358 nan 8.230 nan 0.000 0.457 325 Y N -1.650 118.675 120.300 0.041 0.000 2.536 325 Y HA 0.496 5.046 4.550 -0.001 0.000 0.347 325 Y C 0.215 176.143 175.900 0.046 0.000 1.000 325 Y CA -0.791 57.321 58.100 0.020 0.000 1.051 325 Y CB 1.979 40.441 38.460 0.002 0.000 1.259 325 Y HN -0.277 nan 8.280 nan 0.000 0.468 326 S N 2.304 118.092 115.700 0.147 0.000 2.536 326 S HA 0.350 4.819 4.470 -0.002 0.000 0.298 326 S C -2.342 172.299 174.600 0.067 0.000 1.083 326 S CA -1.404 56.831 58.200 0.058 0.000 0.995 326 S CB 1.853 65.010 63.200 -0.071 0.000 1.058 326 S HN 0.458 nan 8.310 nan 0.000 0.488 327 P HA 0.156 nan 4.420 nan 0.000 0.253 327 P C 0.904 178.233 177.300 0.049 0.000 1.281 327 P CA 0.112 63.228 63.100 0.026 0.000 0.792 327 P CB -0.260 31.448 31.700 0.012 0.000 1.193 328 A N 1.678 124.547 122.820 0.081 0.000 1.927 328 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 328 A C 2.316 179.947 177.584 0.079 0.000 1.185 328 A CA 2.576 54.660 52.037 0.078 0.000 0.639 328 A CB -1.559 17.505 19.000 0.107 0.000 0.820 328 A HN 0.415 nan 8.150 nan 0.000 0.451 329 S N -0.417 115.351 115.700 0.115 0.000 2.555 329 S HA 0.413 4.882 4.470 -0.002 0.000 0.230 329 S C 0.903 175.565 174.600 0.103 0.000 0.978 329 S CA 0.351 58.627 58.200 0.127 0.000 0.934 329 S CB -0.663 62.668 63.200 0.219 0.000 0.766 329 S HN 0.983 nan 8.310 nan 0.000 0.533 330 A N 3.525 126.388 122.820 0.071 0.000 2.444 330 A HA 0.476 4.795 4.320 -0.002 0.000 0.273 330 A C -0.840 176.767 177.584 0.038 0.000 1.136 330 A CA -1.566 50.501 52.037 0.050 0.000 0.799 330 A CB 0.276 19.291 19.000 0.025 0.000 1.081 330 A HN 0.311 nan 8.150 nan 0.000 0.509 331 P HA -0.086 nan 4.420 nan 0.000 0.226 331 P C 0.395 177.707 177.300 0.021 0.000 1.153 331 P CA 1.052 64.169 63.100 0.028 0.000 0.777 331 P CB 0.338 32.056 31.700 0.028 0.000 0.794 332 E N -0.785 119.426 120.200 0.018 0.000 2.478 332 E HA 0.061 4.410 4.350 -0.002 0.000 0.194 332 E C 0.472 177.079 176.600 0.011 0.000 1.045 332 E CA 0.172 56.580 56.400 0.013 0.000 0.868 332 E CB -0.167 29.538 29.700 0.009 0.000 0.885 332 E HN 0.092 nan 8.360 nan 0.000 0.505 333 V N 1.645 121.567 119.914 0.013 0.000 2.532 333 V HA 0.261 4.380 4.120 -0.002 0.000 0.295 333 V C 0.199 176.299 176.094 0.011 0.000 1.041 333 V CA -0.815 61.492 62.300 0.011 0.000 0.926 333 V CB 1.652 33.482 31.823 0.012 0.000 0.992 333 V HN 0.089 nan 8.190 nan 0.000 0.457 334 I N 3.660 124.236 120.570 0.010 0.000 2.406 334 I HA 0.150 4.319 4.170 -0.002 0.000 0.293 334 I C 0.376 176.490 176.117 -0.006 0.000 1.101 334 I CA 0.431 61.734 61.300 0.006 0.000 1.334 334 I CB 0.326 38.334 38.000 0.014 0.000 1.421 334 I HN 0.574 nan 8.210 nan 0.000 0.513 335 T N 6.353 120.893 114.554 -0.022 0.000 2.744 335 T HA 0.403 4.752 4.350 -0.002 0.000 0.291 335 T C -0.006 174.633 174.700 -0.102 0.000 0.957 335 T CA -0.452 61.621 62.100 -0.045 0.000 1.002 335 T CB 1.279 70.124 68.868 -0.038 0.000 0.919 335 T HN 0.206 nan 8.240 nan 0.000 0.468 336 V N 3.166 123.018 119.914 -0.103 0.000 2.378 336 V HA 0.673 4.793 4.120 -0.002 0.000 0.288 336 V C 0.854 176.822 176.094 -0.210 0.000 1.016 336 V CA -0.943 61.267 62.300 -0.150 0.000 0.840 336 V CB 1.445 33.236 31.823 -0.053 0.000 0.994 336 V HN 0.988 nan 8.190 nan 0.000 0.431 337 G N 2.910 111.426 108.800 -0.473 0.000 2.528 337 G HA2 0.647 4.606 3.960 -0.002 0.000 0.289 337 G HA3 0.647 4.606 3.960 -0.002 0.000 0.289 337 G C -0.272 174.643 174.900 0.024 0.000 1.192 337 G CA -0.192 44.664 45.100 -0.408 0.000 0.921 337 G HN 1.104 nan 8.290 nan 0.000 0.512 338 A N 0.368 123.335 122.820 0.245 0.000 2.304 338 A HA 0.786 5.105 4.320 -0.002 0.000 0.323 338 A C 0.434 178.166 177.584 0.246 0.000 1.195 338 A CA -0.270 51.898 52.037 0.219 0.000 0.826 338 A CB 0.848 19.921 19.000 0.122 0.000 1.184 338 A HN 1.186 nan 8.150 nan 0.000 0.496 339 T N 0.115 114.778 114.554 0.182 0.000 2.932 339 T HA 0.642 4.991 4.350 -0.002 0.000 0.289 339 T C -0.010 174.752 174.700 0.103 0.000 1.039 339 T CA -0.859 61.273 62.100 0.052 0.000 1.024 339 T CB 1.298 70.183 68.868 0.028 0.000 1.090 339 T HN 0.764 nan 8.240 nan 0.000 0.496 340 N N 0.485 119.160 118.700 -0.041 0.000 2.566 340 N HA 0.538 5.277 4.740 -0.002 0.000 0.299 340 N C 1.401 176.628 175.510 -0.472 0.000 1.277 340 N CA -0.534 52.427 53.050 -0.149 0.000 0.965 340 N CB -0.144 38.214 38.487 -0.216 0.000 1.142 340 N HN 0.719 nan 8.380 nan 0.000 0.596 341 A N -1.488 120.701 122.820 -1.052 0.000 2.121 341 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 341 A C 1.287 178.573 177.584 -0.496 0.000 1.154 341 A CA 1.105 52.384 52.037 -1.264 0.000 0.679 341 A CB -0.687 17.500 19.000 -1.356 0.000 0.795 341 A HN 0.643 nan 8.150 nan 0.000 0.458 342 Q N -0.275 119.314 119.800 -0.351 0.000 2.320 342 Q HA 0.120 4.459 4.340 -0.002 0.000 0.201 342 Q C -0.282 175.618 176.000 -0.166 0.000 0.910 342 Q CA 0.372 56.046 55.803 -0.215 0.000 0.946 342 Q CB 0.206 28.829 28.738 -0.192 0.000 1.062 342 Q HN 0.521 nan 8.270 nan 0.000 0.503 343 D N -0.162 120.148 120.400 -0.150 0.000 3.012 343 D HA -0.151 4.489 4.640 -0.002 0.000 0.222 343 D C -0.571 175.615 176.300 -0.190 0.000 1.167 343 D CA 0.837 54.776 54.000 -0.103 0.000 0.854 343 D CB -0.376 40.388 40.800 -0.060 0.000 1.107 343 D HN 0.263 nan 8.370 nan 0.000 0.421 344 Q N -0.557 119.091 119.800 -0.253 0.000 2.257 344 Q HA 0.505 4.844 4.340 -0.002 0.000 0.262 344 Q C -2.350 173.340 176.000 -0.517 0.000 0.997 344 Q CA -1.897 53.672 55.803 -0.391 0.000 0.873 344 Q CB 0.775 29.303 28.738 -0.350 0.000 1.312 344 Q HN -0.011 nan 8.270 nan 0.000 0.450 345 P HA 0.003 nan 4.420 nan 0.000 0.267 345 P C -0.386 176.419 177.300 -0.825 0.000 1.205 345 P CA -0.102 62.417 63.100 -0.968 0.000 0.765 345 P CB 0.386 31.028 31.700 -1.764 0.000 0.828 346 V N 4.498 124.208 119.914 -0.339 0.000 2.557 346 V HA -0.033 4.086 4.120 -0.002 0.000 0.301 346 V C 0.837 176.933 176.094 0.003 0.000 1.026 346 V CA 1.048 63.272 62.300 -0.127 0.000 1.137 346 V CB -0.419 31.406 31.823 0.002 0.000 0.917 346 V HN 0.543 nan 8.190 nan 0.000 0.484 347 T N 7.411 122.026 114.554 0.102 0.000 3.029 347 T HA 0.355 4.704 4.350 -0.002 0.000 0.346 347 T C 1.048 175.844 174.700 0.161 0.000 1.211 347 T CA -0.317 61.958 62.100 0.293 0.000 1.009 347 T CB 0.374 69.453 68.868 0.352 0.000 1.084 347 T HN 0.438 nan 8.240 nan 0.000 0.536 348 L N 1.803 123.112 121.223 0.143 0.000 2.456 348 L HA 0.195 4.534 4.340 -0.002 0.000 0.224 348 L C 1.851 178.757 176.870 0.060 0.000 1.148 348 L CA 0.801 55.685 54.840 0.074 0.000 0.825 348 L CB -0.243 41.839 42.059 0.039 0.000 0.937 348 L HN 0.885 nan 8.230 nan 0.000 0.450 349 G N -1.262 107.586 108.800 0.081 0.000 1.838 349 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.067 349 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.067 349 G C 0.858 175.796 174.900 0.063 0.000 1.666 349 G CA 0.166 45.302 45.100 0.061 0.000 1.135 349 G HN 0.067 nan 8.290 nan 0.000 0.333 350 T N 0.448 115.033 114.554 0.052 0.000 2.915 350 T HA 0.388 4.737 4.350 -0.002 0.000 0.269 350 T C 1.699 176.441 174.700 0.069 0.000 1.071 350 T CA 1.670 63.801 62.100 0.052 0.000 1.132 350 T CB -0.059 68.837 68.868 0.047 0.000 0.878 350 T HN 0.410 nan 8.240 nan 0.000 0.479 351 L N -0.668 120.605 121.223 0.083 0.000 2.876 351 L HA 0.799 5.138 4.340 -0.002 0.000 0.227 351 L C 1.014 177.993 176.870 0.181 0.000 2.036 351 L CA -0.610 54.298 54.840 0.112 0.000 2.532 351 L CB 0.470 42.573 42.059 0.073 0.000 2.567 351 L HN 0.443 nan 8.230 nan 0.000 0.601 352 G N -0.906 108.005 108.800 0.185 0.000 2.350 352 G HA2 0.130 4.089 3.960 -0.002 0.000 0.276 352 G HA3 0.130 4.089 3.960 -0.002 0.000 0.276 352 G C -1.243 173.820 174.900 0.271 0.000 1.313 352 G CA -0.167 45.108 45.100 0.291 0.000 0.903 352 G HN 0.411 nan 8.290 nan 0.000 0.490 353 T N 0.659 115.423 114.554 0.350 0.000 2.930 353 T HA 0.405 4.754 4.350 -0.002 0.000 0.306 353 T C 0.744 175.671 174.700 0.379 0.000 1.045 353 T CA -0.085 62.190 62.100 0.291 0.000 1.134 353 T CB -0.162 68.885 68.868 0.299 0.000 0.961 353 T HN 0.527 nan 8.240 nan 0.000 0.545 354 N N 2.616 121.387 118.700 0.118 0.000 2.371 354 N HA 0.450 5.189 4.740 -0.002 0.000 0.243 354 N C -0.285 175.274 175.510 0.081 0.000 1.287 354 N CA -0.035 52.947 53.050 -0.113 0.000 0.911 354 N CB 0.190 38.567 38.487 -0.184 0.000 1.142 354 N HN 0.670 nan 8.380 nan 0.000 0.451 355 F N -2.937 117.147 119.950 0.223 0.000 2.894 355 F HA 0.854 5.380 4.527 -0.002 0.000 0.332 355 F C 0.646 176.457 175.800 0.018 0.000 1.192 355 F CA -0.738 57.335 58.000 0.122 0.000 0.980 355 F CB 0.525 39.598 39.000 0.121 0.000 1.448 355 F HN 0.651 nan 8.300 nan 0.000 0.514 356 G N 0.479 109.441 108.800 0.269 0.000 2.566 356 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.599 356 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.599 356 G C 0.214 175.154 174.900 0.067 0.000 1.292 356 G CA -0.276 44.930 45.100 0.176 0.000 0.922 356 G HN 1.290 nan 8.290 nan 0.000 0.514 357 R N -1.160 119.375 120.500 0.058 0.000 2.193 357 R HA -0.000 4.339 4.340 -0.002 0.000 0.229 357 R C 2.152 178.467 176.300 0.025 0.000 1.110 357 R CA 2.155 58.276 56.100 0.036 0.000 0.988 357 R CB -0.778 29.542 30.300 0.034 0.000 0.871 357 R HN 0.484 nan 8.270 nan 0.000 0.458 358 c N 1.250 119.867 118.600 0.028 0.000 2.481 358 c HA 0.209 4.778 4.570 -0.002 0.000 0.275 358 c C 0.968 175.053 174.090 -0.009 0.000 1.419 358 c CA -0.443 55.899 56.329 0.021 0.000 1.773 358 c CB -0.394 42.141 42.510 0.041 0.000 1.862 358 c HN 0.195 nan 8.230 nan 0.000 0.530 359 V N 2.249 122.141 119.914 -0.037 0.000 2.530 359 V HA 0.084 4.203 4.120 -0.002 0.000 0.282 359 V C 0.745 176.783 176.094 -0.094 0.000 1.048 359 V CA 0.636 62.863 62.300 -0.122 0.000 0.997 359 V CB 0.970 32.649 31.823 -0.241 0.000 0.987 359 V HN 0.424 nan 8.190 nan 0.000 0.477 360 D N 3.456 123.795 120.400 -0.101 0.000 2.259 360 D HA 0.200 4.839 4.640 -0.002 0.000 0.216 360 D C 0.365 176.648 176.300 -0.029 0.000 0.961 360 D CA 0.940 54.915 54.000 -0.042 0.000 0.878 360 D CB 0.827 41.613 40.800 -0.022 0.000 1.009 360 D HN 0.557 nan 8.370 nan 0.000 0.490 361 L N -3.835 117.325 121.223 -0.105 0.000 2.892 361 L HA 0.518 4.857 4.340 -0.002 0.000 0.269 361 L C -1.648 175.100 176.870 -0.204 0.000 1.058 361 L CA -1.028 53.802 54.840 -0.016 0.000 0.923 361 L CB 1.373 43.469 42.059 0.062 0.000 1.518 361 L HN -0.329 nan 8.230 nan 0.000 0.402 362 F N 0.426 120.408 119.950 0.052 0.000 2.523 362 F HA 0.945 5.471 4.527 -0.002 0.000 0.329 362 F C 0.492 176.307 175.800 0.024 0.000 1.061 362 F CA -0.183 57.845 58.000 0.046 0.000 0.967 362 F CB 2.185 41.222 39.000 0.062 0.000 1.218 362 F HN 0.839 nan 8.300 nan 0.000 0.480 363 A N 1.491 124.408 122.820 0.162 0.000 2.594 363 A HA 0.781 5.100 4.320 -0.002 0.000 0.291 363 A C -3.016 174.538 177.584 -0.049 0.000 1.105 363 A CA -2.057 49.996 52.037 0.027 0.000 0.694 363 A CB 1.335 20.327 19.000 -0.013 0.000 1.291 363 A HN 0.390 nan 8.150 nan 0.000 0.410 364 P HA 0.184 nan 4.420 nan 0.000 0.258 364 P C 0.689 177.865 177.300 -0.207 0.000 1.172 364 P CA 1.206 64.138 63.100 -0.280 0.000 0.762 364 P CB 0.517 31.662 31.700 -0.925 0.000 0.764 365 G N 2.243 111.099 108.800 0.093 0.000 4.213 365 G HA2 0.062 4.021 3.960 -0.002 0.000 0.274 365 G HA3 0.062 4.021 3.960 -0.002 0.000 0.274 365 G C -0.178 174.824 174.900 0.170 0.000 1.033 365 G CA 0.041 45.211 45.100 0.116 0.000 0.822 365 G HN 0.481 nan 8.290 nan 0.000 0.432 366 E N 1.015 121.389 120.200 0.290 0.000 2.266 366 E HA 0.404 4.753 4.350 -0.002 0.000 0.268 366 E C -0.818 176.023 176.600 0.403 0.000 0.879 366 E CA -0.665 55.885 56.400 0.251 0.000 0.762 366 E CB 1.151 30.932 29.700 0.135 0.000 1.199 366 E HN -0.031 nan 8.360 nan 0.000 0.422 367 D N 2.620 123.181 120.400 0.269 0.000 2.697 367 D HA -0.159 4.480 4.640 -0.002 0.000 0.238 367 D C -0.618 175.915 176.300 0.388 0.000 1.152 367 D CA 0.747 54.928 54.000 0.302 0.000 0.666 367 D CB -0.718 40.241 40.800 0.265 0.000 1.037 367 D HN 0.322 nan 8.370 nan 0.000 0.423 368 I N 1.283 122.016 120.570 0.272 0.000 2.301 368 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 368 I C 1.336 177.621 176.117 0.281 0.000 1.046 368 I CA -0.680 60.755 61.300 0.225 0.000 1.282 368 I CB 0.300 38.465 38.000 0.275 0.000 1.409 368 I HN 0.026 nan 8.210 nan 0.000 0.484 369 I N 5.857 126.534 120.570 0.178 0.000 2.533 369 I HA 0.399 4.568 4.170 -0.002 0.000 0.284 369 I C 0.952 177.149 176.117 0.134 0.000 1.109 369 I CA 0.495 61.910 61.300 0.191 0.000 1.412 369 I CB 0.719 38.775 38.000 0.092 0.000 1.396 369 I HN 0.735 nan 8.210 nan 0.000 0.543 370 G N 3.802 112.724 108.800 0.204 0.000 2.608 370 G HA2 0.594 4.553 3.960 -0.002 0.000 0.291 370 G HA3 0.594 4.553 3.960 -0.002 0.000 0.291 370 G C -1.269 173.615 174.900 -0.027 0.000 1.425 370 G CA -0.618 44.403 45.100 -0.132 0.000 0.787 370 G HN 0.766 nan 8.290 nan 0.000 0.484 371 A N 0.169 122.781 122.820 -0.347 0.000 2.566 371 A HA 0.492 4.811 4.320 -0.002 0.000 0.245 371 A C 0.851 178.170 177.584 -0.443 0.000 1.056 371 A CA 1.155 52.747 52.037 -0.742 0.000 0.757 371 A CB -0.008 18.387 19.000 -1.008 0.000 0.979 371 A HN 1.623 nan 8.150 nan 0.000 0.508 372 S N 1.508 116.992 115.700 -0.361 0.000 2.489 372 S HA 0.401 4.870 4.470 -0.002 0.000 0.291 372 S C 1.178 175.772 174.600 -0.010 0.000 1.151 372 S CA -0.083 58.075 58.200 -0.071 0.000 1.082 372 S CB 0.793 64.023 63.200 0.050 0.000 1.019 372 S HN 1.290 nan 8.310 nan 0.000 0.492 373 S N 3.704 119.422 115.700 0.029 0.000 2.650 373 S HA -0.004 4.465 4.470 -0.002 0.000 0.219 373 S C 1.422 176.078 174.600 0.093 0.000 0.960 373 S CA -0.004 58.236 58.200 0.067 0.000 0.925 373 S CB -0.432 62.785 63.200 0.029 0.000 0.775 373 S HN 0.879 nan 8.310 nan 0.000 0.525 374 H N 1.453 120.544 119.070 0.034 0.000 2.387 374 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 374 H C 0.920 176.265 175.328 0.028 0.000 1.090 374 H CA 1.671 57.737 56.048 0.031 0.000 1.332 374 H CB -0.038 29.744 29.762 0.034 0.000 1.386 374 H HN 0.717 nan 8.280 nan 0.000 0.516 375 C N -1.227 118.188 119.300 0.191 0.000 3.321 375 C HA 0.411 4.870 4.460 -0.002 0.000 0.329 375 C C 1.737 176.733 174.990 0.010 0.000 1.394 375 C CA -0.127 58.943 59.018 0.087 0.000 1.291 375 C CB 1.224 29.034 27.740 0.118 0.000 1.606 375 C HN 0.312 nan 8.230 nan 0.000 0.463 376 S N -0.325 115.296 115.700 -0.130 0.000 2.607 376 S HA 0.055 4.524 4.470 -0.002 0.000 0.224 376 S C 0.918 175.048 174.600 -0.784 0.000 0.969 376 S CA 1.041 58.977 58.200 -0.439 0.000 0.927 376 S CB -0.785 62.263 63.200 -0.253 0.000 0.772 376 S HN 1.405 nan 8.310 nan 0.000 0.533 377 T N -2.216 112.111 114.554 -0.377 0.000 3.200 377 T HA 0.406 4.755 4.350 -0.002 0.000 0.284 377 T C 0.196 174.872 174.700 -0.040 0.000 1.009 377 T CA -0.479 61.492 62.100 -0.214 0.000 0.907 377 T CB -0.854 67.988 68.868 -0.042 0.000 1.120 377 T HN 0.254 nan 8.240 nan 0.000 0.534 378 C N 1.703 120.964 119.300 -0.066 0.000 2.405 378 C HA 0.806 5.265 4.460 -0.002 0.000 0.365 378 C C -0.477 174.421 174.990 -0.153 0.000 1.233 378 C CA -0.638 58.414 59.018 0.055 0.000 2.230 378 C CB -0.446 27.368 27.740 0.123 0.000 2.443 378 C HN 0.584 nan 8.230 nan 0.000 0.556 379 F N 1.403 121.425 119.950 0.120 0.000 2.577 379 F HA 0.747 5.277 4.527 0.005 0.000 0.318 379 F C 0.076 175.921 175.800 0.074 0.000 1.065 379 F CA -0.637 57.420 58.000 0.095 0.000 0.929 379 F CB 1.568 40.611 39.000 0.072 0.000 1.237 379 F HN 0.302 nan 8.300 nan 0.000 0.468 380 V N 1.101 121.182 119.914 0.279 0.000 3.049 380 V HA 0.595 4.714 4.120 -0.002 0.000 0.309 380 V C -1.236 174.988 176.094 0.217 0.000 1.148 380 V CA -0.546 61.863 62.300 0.182 0.000 0.990 380 V CB 2.449 34.334 31.823 0.104 0.000 1.039 380 V HN 0.731 nan 8.190 nan 0.000 0.430 381 S N 4.685 120.463 115.700 0.130 0.000 2.429 381 S HA 0.645 5.114 4.470 -0.002 0.000 0.302 381 S C -0.644 173.959 174.600 0.006 0.000 1.115 381 S CA -0.391 57.885 58.200 0.128 0.000 1.095 381 S CB 0.686 63.959 63.200 0.122 0.000 0.987 381 S HN 0.764 nan 8.310 nan 0.000 0.474 382 Q N 2.302 122.051 119.800 -0.085 0.000 2.433 382 Q HA 0.620 4.959 4.340 -0.002 0.000 0.279 382 Q C -1.136 174.837 176.000 -0.045 0.000 1.105 382 Q CA -0.897 54.776 55.803 -0.217 0.000 0.815 382 Q CB 2.423 30.757 28.738 -0.674 0.000 1.403 382 Q HN 0.640 nan 8.270 nan 0.000 0.435 383 S N -0.488 115.199 115.700 -0.021 0.000 2.568 383 S HA 0.970 5.440 4.470 -0.002 0.000 0.293 383 S C -0.665 173.955 174.600 0.032 0.000 1.089 383 S CA -0.426 57.799 58.200 0.042 0.000 0.945 383 S CB 1.976 65.207 63.200 0.051 0.000 1.077 383 S HN 0.887 nan 8.310 nan 0.000 0.485 384 G N 0.372 109.204 108.800 0.054 0.000 2.352 384 G HA2 0.249 4.208 3.960 -0.002 0.000 0.302 384 G HA3 0.249 4.208 3.960 -0.002 0.000 0.302 384 G C 0.295 175.227 174.900 0.053 0.000 1.370 384 G CA -0.005 45.119 45.100 0.040 0.000 0.918 384 G HN 0.771 nan 8.290 nan 0.000 0.610 385 T N -1.818 112.754 114.554 0.031 0.000 3.035 385 T HA 0.047 4.396 4.350 -0.002 0.000 0.268 385 T C 2.323 177.052 174.700 0.049 0.000 1.109 385 T CA 2.181 64.300 62.100 0.032 0.000 1.119 385 T CB -0.075 68.792 68.868 -0.002 0.000 0.900 385 T HN 0.505 nan 8.240 nan 0.000 0.503 386 S N 1.892 117.634 115.700 0.071 0.000 2.359 386 S HA -0.163 4.306 4.470 -0.002 0.000 0.224 386 S C 2.221 176.861 174.600 0.067 0.000 1.035 386 S CA 1.443 59.695 58.200 0.086 0.000 1.018 386 S CB -0.418 62.870 63.200 0.146 0.000 0.876 386 S HN 0.475 nan 8.310 nan 0.000 0.448 387 Q N 0.901 120.753 119.800 0.086 0.000 2.119 387 Q HA 0.132 4.471 4.340 -0.002 0.000 0.201 387 Q C 2.285 178.423 176.000 0.231 0.000 0.972 387 Q CA 1.397 57.287 55.803 0.145 0.000 0.847 387 Q CB -0.553 28.291 28.738 0.176 0.000 0.903 387 Q HN 0.560 nan 8.270 nan 0.000 0.433 388 A N 0.286 123.192 122.820 0.144 0.000 1.898 388 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 388 A C 2.227 179.879 177.584 0.113 0.000 1.181 388 A CA 1.588 53.688 52.037 0.104 0.000 0.620 388 A CB -0.940 18.092 19.000 0.052 0.000 0.819 388 A HN 0.373 nan 8.150 nan 0.000 0.442 389 A N -0.014 122.852 122.820 0.077 0.000 1.902 389 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 389 A C 2.498 180.117 177.584 0.059 0.000 1.181 389 A CA 2.056 54.126 52.037 0.055 0.000 0.623 389 A CB -1.049 17.975 19.000 0.039 0.000 0.818 389 A HN 1.094 nan 8.150 nan 0.000 0.443 390 A N -0.755 122.097 122.820 0.055 0.000 1.948 390 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 390 A C 1.933 179.496 177.584 -0.035 0.000 1.177 390 A CA 2.144 54.176 52.037 -0.007 0.000 0.636 390 A CB -0.896 18.072 19.000 -0.053 0.000 0.815 390 A HN 0.691 nan 8.150 nan 0.000 0.449 391 H N -1.203 117.845 119.070 -0.037 0.000 2.321 391 H HA -0.050 4.504 4.556 -0.003 0.000 0.300 391 H C 2.093 177.405 175.328 -0.027 0.000 1.087 391 H CA 1.768 57.788 56.048 -0.046 0.000 1.319 391 H CB -0.122 29.607 29.762 -0.055 0.000 1.379 391 H HN 0.244 nan 8.280 nan 0.000 0.501 392 V N 0.456 120.442 119.914 0.119 0.000 2.427 392 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 392 V C 2.521 178.638 176.094 0.039 0.000 1.051 392 V CA 1.495 63.836 62.300 0.069 0.000 1.048 392 V CB -0.926 30.930 31.823 0.055 0.000 0.666 392 V HN 0.572 nan 8.190 nan 0.000 0.456 393 A N 0.609 123.444 122.820 0.026 0.000 1.902 393 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 393 A C 2.413 179.993 177.584 -0.007 0.000 1.181 393 A CA 1.959 54.002 52.037 0.010 0.000 0.623 393 A CB -1.158 17.846 19.000 0.005 0.000 0.818 393 A HN 0.520 nan 8.150 nan 0.000 0.443 394 G N -0.074 108.710 108.800 -0.028 0.000 2.418 394 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 394 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 394 G C 1.529 176.414 174.900 -0.026 0.000 1.158 394 G CA 1.086 46.156 45.100 -0.049 0.000 0.771 394 G HN 0.472 nan 8.290 nan 0.000 0.545 395 I N 1.330 121.898 120.570 -0.003 0.000 2.226 395 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 395 I C 3.286 179.407 176.117 0.007 0.000 1.100 395 I CA 0.940 62.244 61.300 0.006 0.000 1.374 395 I CB -0.169 37.850 38.000 0.032 0.000 1.057 395 I HN 0.247 nan 8.210 nan 0.000 0.413 396 A N 0.752 123.581 122.820 0.016 0.000 1.877 396 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 396 A C 2.559 180.148 177.584 0.008 0.000 1.186 396 A CA 1.895 53.943 52.037 0.019 0.000 0.620 396 A CB -0.925 18.090 19.000 0.025 0.000 0.822 396 A HN 0.427 nan 8.150 nan 0.000 0.443 397 A N -0.819 122.000 122.820 -0.001 0.000 1.908 397 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 397 A C 2.216 179.791 177.584 -0.016 0.000 1.181 397 A CA 2.104 54.135 52.037 -0.010 0.000 0.627 397 A CB -0.515 18.472 19.000 -0.021 0.000 0.818 397 A HN 0.450 nan 8.150 nan 0.000 0.445 398 M N -1.165 118.422 119.600 -0.021 0.000 2.086 398 M HA -0.098 4.381 4.480 -0.002 0.000 0.261 398 M C 2.353 178.638 176.300 -0.026 0.000 1.067 398 M CA 1.593 56.876 55.300 -0.028 0.000 1.116 398 M CB -1.114 31.465 32.600 -0.035 0.000 1.348 398 M HN 0.464 nan 8.290 nan 0.000 0.407 399 M N -0.470 119.120 119.600 -0.018 0.000 2.213 399 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 399 M C 1.914 178.211 176.300 -0.005 0.000 1.062 399 M CA 1.284 56.576 55.300 -0.013 0.000 1.105 399 M CB -0.283 32.321 32.600 0.007 0.000 1.385 399 M HN 0.203 nan 8.290 nan 0.000 0.417 400 L N -1.797 119.426 121.223 -0.001 0.000 2.477 400 L HA 0.010 4.349 4.340 -0.002 0.000 0.220 400 L C 2.401 179.269 176.870 -0.004 0.000 1.106 400 L CA 0.110 54.951 54.840 0.002 0.000 0.851 400 L CB -0.253 41.811 42.059 0.008 0.000 0.994 400 L HN 0.140 nan 8.230 nan 0.000 0.462 401 S N 0.202 115.896 115.700 -0.010 0.000 2.368 401 S HA -0.090 4.379 4.470 -0.002 0.000 0.224 401 S C 2.111 176.703 174.600 -0.013 0.000 1.029 401 S CA 1.333 59.525 58.200 -0.013 0.000 0.988 401 S CB 0.005 63.194 63.200 -0.019 0.000 0.838 401 S HN 0.480 nan 8.310 nan 0.000 0.462 402 A N 0.236 123.046 122.820 -0.016 0.000 2.067 402 A HA 0.138 4.457 4.320 -0.002 0.000 0.217 402 A C 0.723 178.301 177.584 -0.010 0.000 1.156 402 A CA 0.590 52.617 52.037 -0.017 0.000 0.683 402 A CB 0.129 19.113 19.000 -0.026 0.000 0.808 402 A HN 0.424 nan 8.150 nan 0.000 0.455 403 E N -0.921 119.276 120.200 -0.005 0.000 2.908 403 E HA 0.158 4.507 4.350 -0.002 0.000 0.291 403 E C -2.391 174.211 176.600 0.003 0.000 1.154 403 E CA -1.476 54.924 56.400 0.001 0.000 0.784 403 E CB 1.427 31.131 29.700 0.005 0.000 1.500 403 E HN 0.140 nan 8.360 nan 0.000 0.382 404 P HA -0.126 nan 4.420 nan 0.000 0.222 404 P C 0.571 177.875 177.300 0.006 0.000 1.147 404 P CA 1.042 64.144 63.100 0.004 0.000 0.790 404 P CB 0.336 32.037 31.700 0.002 0.000 0.780 405 E N -1.078 119.125 120.200 0.006 0.000 2.444 405 E HA 0.112 4.461 4.350 -0.002 0.000 0.191 405 E C 0.207 176.812 176.600 0.008 0.000 1.041 405 E CA -0.341 56.063 56.400 0.006 0.000 0.883 405 E CB -0.175 29.528 29.700 0.004 0.000 1.024 405 E HN 0.274 nan 8.360 nan 0.000 0.470 406 L N 2.252 123.481 121.223 0.011 0.000 2.490 406 L HA 0.019 4.358 4.340 -0.002 0.000 0.274 406 L C 1.056 177.935 176.870 0.014 0.000 1.201 406 L CA 0.033 54.882 54.840 0.015 0.000 0.869 406 L CB 0.395 42.466 42.059 0.020 0.000 1.123 406 L HN 0.139 nan 8.230 nan 0.000 0.484 407 T N 0.068 114.631 114.554 0.014 0.000 2.816 407 T HA 0.149 4.498 4.350 -0.002 0.000 0.282 407 T C 0.891 175.601 174.700 0.016 0.000 0.993 407 T CA -0.828 61.280 62.100 0.012 0.000 0.994 407 T CB 1.198 70.072 68.868 0.009 0.000 1.025 407 T HN 0.479 nan 8.240 nan 0.000 0.529 408 L N 1.246 122.478 121.223 0.014 0.000 2.046 408 L HA 0.139 4.478 4.340 -0.002 0.000 0.208 408 L C 2.698 179.580 176.870 0.020 0.000 1.077 408 L CA 2.267 57.117 54.840 0.017 0.000 0.747 408 L CB -1.502 40.565 42.059 0.013 0.000 0.896 408 L HN 0.910 nan 8.230 nan 0.000 0.432 409 A N -0.859 121.970 122.820 0.016 0.000 1.933 409 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 409 A C 2.178 179.774 177.584 0.020 0.000 1.175 409 A CA 1.779 53.826 52.037 0.017 0.000 0.628 409 A CB -0.560 18.447 19.000 0.012 0.000 0.814 409 A HN 0.620 nan 8.150 nan 0.000 0.444 410 E N -0.852 119.360 120.200 0.020 0.000 2.107 410 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 410 E C 1.939 178.563 176.600 0.039 0.000 0.982 410 E CA 0.974 57.387 56.400 0.022 0.000 0.809 410 E CB -0.187 29.524 29.700 0.019 0.000 0.756 410 E HN 0.540 nan 8.360 nan 0.000 0.459 411 L N 1.062 122.310 121.223 0.041 0.000 2.046 411 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 411 L C 2.416 179.325 176.870 0.065 0.000 1.077 411 L CA 1.580 56.453 54.840 0.055 0.000 0.747 411 L CB -0.093 41.992 42.059 0.043 0.000 0.896 411 L HN -0.097 nan 8.230 nan 0.000 0.432 412 R N -0.860 119.670 120.500 0.050 0.000 2.081 412 R HA -0.245 4.094 4.340 -0.002 0.000 0.235 412 R C 2.381 178.717 176.300 0.059 0.000 1.131 412 R CA 1.764 57.894 56.100 0.050 0.000 0.960 412 R CB -0.259 30.062 30.300 0.036 0.000 0.856 412 R HN 0.566 nan 8.270 nan 0.000 0.436 413 Q N 0.109 119.939 119.800 0.050 0.000 2.119 413 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 413 Q C 1.903 177.945 176.000 0.070 0.000 0.972 413 Q CA 1.688 57.518 55.803 0.045 0.000 0.847 413 Q CB -0.123 28.626 28.738 0.017 0.000 0.903 413 Q HN 0.099 nan 8.270 nan 0.000 0.433 414 R N -0.314 120.246 120.500 0.100 0.000 2.075 414 R HA 0.050 4.389 4.340 -0.002 0.000 0.232 414 R C 2.135 178.610 176.300 0.291 0.000 1.126 414 R CA 1.400 57.623 56.100 0.205 0.000 0.963 414 R CB -0.425 30.008 30.300 0.221 0.000 0.858 414 R HN 0.404 nan 8.270 nan 0.000 0.435 415 L N -0.355 120.982 121.223 0.191 0.000 2.017 415 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 415 L C 2.193 179.153 176.870 0.149 0.000 1.073 415 L CA 1.407 56.350 54.840 0.172 0.000 0.745 415 L CB -0.359 41.766 42.059 0.110 0.000 0.894 415 L HN 0.214 nan 8.230 nan 0.000 0.432 416 I N -1.094 119.540 120.570 0.107 0.000 2.179 416 I HA -0.360 3.809 4.170 -0.002 0.000 0.242 416 I C 2.581 178.724 176.117 0.044 0.000 1.088 416 I CA 1.477 62.821 61.300 0.074 0.000 1.357 416 I CB -0.431 37.604 38.000 0.058 0.000 1.051 416 I HN 0.316 nan 8.210 nan 0.000 0.409 417 H N 0.698 119.719 119.070 -0.082 0.000 2.319 417 H HA -0.202 4.353 4.556 -0.002 0.000 0.299 417 H C 1.677 176.821 175.328 -0.307 0.000 1.092 417 H CA 2.058 57.951 56.048 -0.259 0.000 1.302 417 H CB -0.066 29.423 29.762 -0.454 0.000 1.373 417 H HN 0.211 nan 8.280 nan 0.000 0.497 418 F N 0.119 120.122 119.950 0.088 0.000 2.797 418 F HA 0.207 4.733 4.527 -0.001 0.000 0.302 418 F C 1.135 176.940 175.800 0.009 0.000 1.130 418 F CA 0.033 58.056 58.000 0.038 0.000 1.387 418 F CB 0.024 39.084 39.000 0.100 0.000 1.107 418 F HN -0.068 nan 8.300 nan 0.000 0.577 419 S N 0.604 116.384 115.700 0.133 0.000 2.579 419 S HA 0.462 4.931 4.470 -0.002 0.000 0.275 419 S C 0.484 175.117 174.600 0.055 0.000 1.345 419 S CA -0.626 57.633 58.200 0.097 0.000 1.031 419 S CB 0.721 63.974 63.200 0.088 0.000 0.892 419 S HN 0.224 nan 8.310 nan 0.000 0.529 420 A N 3.082 125.940 122.820 0.062 0.000 2.440 420 A HA 0.373 4.692 4.320 -0.002 0.000 0.251 420 A C 0.160 177.764 177.584 0.033 0.000 1.089 420 A CA -0.187 51.874 52.037 0.040 0.000 0.779 420 A CB 0.123 19.150 19.000 0.045 0.000 1.022 420 A HN 0.745 nan 8.150 nan 0.000 0.492 421 K N 1.488 121.896 120.400 0.014 0.000 2.203 421 K HA 0.398 4.717 4.320 -0.002 0.000 0.251 421 K C -0.999 175.607 176.600 0.011 0.000 0.944 421 K CA -0.904 55.392 56.287 0.014 0.000 0.829 421 K CB 1.257 33.754 32.500 -0.005 0.000 1.125 421 K HN 0.668 nan 8.250 nan 0.000 0.430 422 D N 1.151 121.562 120.400 0.018 0.000 2.686 422 D HA -0.144 4.495 4.640 -0.002 0.000 0.235 422 D C 0.139 176.437 176.300 -0.003 0.000 1.160 422 D CA 0.570 54.577 54.000 0.011 0.000 0.645 422 D CB -0.954 39.851 40.800 0.009 0.000 1.039 422 D HN 0.274 nan 8.370 nan 0.000 0.423 423 V N -0.340 119.568 119.914 -0.011 0.000 3.604 423 V HA 0.172 4.291 4.120 -0.002 0.000 0.277 423 V C 0.870 176.926 176.094 -0.062 0.000 1.399 423 V CA 0.032 62.315 62.300 -0.027 0.000 1.034 423 V CB 0.505 32.320 31.823 -0.014 0.000 0.824 423 V HN 0.229 nan 8.190 nan 0.000 0.439 424 I N 2.097 122.621 120.570 -0.077 0.000 2.395 424 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 424 I C -0.151 175.893 176.117 -0.121 0.000 1.023 424 I CA -0.249 60.963 61.300 -0.148 0.000 1.350 424 I CB 0.769 38.647 38.000 -0.203 0.000 1.409 424 I HN 0.134 nan 8.210 nan 0.000 0.507 425 N N 6.538 125.140 118.700 -0.164 0.000 2.421 425 N HA -0.019 4.720 4.740 -0.002 0.000 0.260 425 N C 1.181 176.586 175.510 -0.175 0.000 1.173 425 N CA -0.037 52.938 53.050 -0.126 0.000 0.960 425 N CB 0.596 39.020 38.487 -0.105 0.000 1.273 425 N HN 0.572 nan 8.380 nan 0.000 0.497 426 E N 1.451 121.605 120.200 -0.077 0.000 2.515 426 E HA -0.125 4.224 4.350 -0.002 0.000 0.201 426 E C 0.977 177.568 176.600 -0.014 0.000 1.071 426 E CA 0.290 56.691 56.400 0.003 0.000 0.880 426 E CB -0.097 29.750 29.700 0.245 0.000 0.828 426 E HN 0.441 nan 8.360 nan 0.000 0.540 427 A N 0.877 123.670 122.820 -0.045 0.000 2.024 427 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 427 A C 1.826 179.372 177.584 -0.063 0.000 1.164 427 A CA 1.108 53.125 52.037 -0.035 0.000 0.643 427 A CB -1.237 17.745 19.000 -0.030 0.000 0.806 427 A HN 0.564 nan 8.150 nan 0.000 0.451 428 W N -0.278 120.803 121.300 -0.365 0.000 2.374 428 W HA 0.029 4.689 4.660 -0.000 0.000 0.288 428 W C -0.211 176.074 176.519 -0.389 0.000 1.218 428 W CA 0.561 57.660 57.345 -0.409 0.000 1.245 428 W CB -0.078 29.044 29.460 -0.563 0.000 1.126 428 W HN 0.162 nan 8.180 nan 0.000 0.545 429 F N 1.551 121.543 119.950 0.070 0.000 2.382 429 F HA 0.308 4.834 4.527 -0.002 0.000 0.331 429 F C -1.481 174.117 175.800 -0.338 0.000 1.121 429 F CA -3.194 54.661 58.000 -0.242 0.000 1.183 429 F CB -1.052 37.856 39.000 -0.153 0.000 1.207 429 F HN -0.390 nan 8.300 nan 0.000 0.555 430 P HA 0.013 nan 4.420 nan 0.000 0.269 430 P C 0.726 177.986 177.300 -0.067 0.000 1.215 430 P CA -0.029 62.965 63.100 -0.177 0.000 0.780 430 P CB 0.583 32.174 31.700 -0.181 0.000 0.898 431 E N 1.189 121.368 120.200 -0.035 0.000 2.118 431 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 431 E C 0.918 177.522 176.600 0.007 0.000 0.992 431 E CA 1.347 57.745 56.400 -0.004 0.000 0.804 431 E CB -0.136 29.560 29.700 -0.005 0.000 0.741 431 E HN 0.403 nan 8.360 nan 0.000 0.458 432 D N 0.266 120.668 120.400 0.004 0.000 2.191 432 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 432 D C 1.713 178.030 176.300 0.028 0.000 1.007 432 D CA 1.331 55.344 54.000 0.022 0.000 0.865 432 D CB -0.039 40.784 40.800 0.038 0.000 0.929 432 D HN 0.275 nan 8.370 nan 0.000 0.447 433 Q N -0.827 118.979 119.800 0.011 0.000 2.319 433 Q HA 0.174 4.513 4.340 -0.002 0.000 0.209 433 Q C 1.947 177.940 176.000 -0.010 0.000 0.884 433 Q CA -0.060 55.749 55.803 0.010 0.000 0.938 433 Q CB 0.508 29.234 28.738 -0.019 0.000 1.098 433 Q HN 0.327 nan 8.270 nan 0.000 0.517 434 R N 0.171 120.697 120.500 0.043 0.000 2.115 434 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 434 R C 2.162 178.505 176.300 0.071 0.000 1.111 434 R CA 1.024 57.188 56.100 0.107 0.000 0.976 434 R CB -0.077 30.302 30.300 0.131 0.000 0.870 434 R HN -0.008 nan 8.270 nan 0.000 0.445 435 V N 0.872 120.813 119.914 0.046 0.000 2.488 435 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 435 V C 2.004 178.118 176.094 0.034 0.000 1.046 435 V CA 1.442 63.766 62.300 0.040 0.000 1.053 435 V CB -0.219 31.623 31.823 0.032 0.000 0.679 435 V HN 0.267 nan 8.190 nan 0.000 0.458 436 L N -0.774 120.465 121.223 0.025 0.000 2.416 436 L HA 0.102 4.441 4.340 -0.002 0.000 0.216 436 L C 0.907 177.788 176.870 0.018 0.000 1.098 436 L CA 0.273 55.128 54.840 0.025 0.000 0.840 436 L CB -0.236 41.841 42.059 0.030 0.000 0.981 436 L HN 0.245 nan 8.230 nan 0.000 0.462 437 T N 2.466 117.007 114.554 -0.022 0.000 2.799 437 T HA 0.176 4.525 4.350 -0.002 0.000 0.296 437 T C -2.279 172.450 174.700 0.047 0.000 0.947 437 T CA -0.894 61.170 62.100 -0.060 0.000 1.141 437 T CB 0.582 69.191 68.868 -0.432 0.000 0.891 437 T HN -0.077 nan 8.240 nan 0.000 0.533 438 P HA 0.168 nan 4.420 nan 0.000 0.276 438 P C 0.003 177.447 177.300 0.241 0.000 1.235 438 P CA -0.504 62.693 63.100 0.160 0.000 0.772 438 P CB 0.404 32.189 31.700 0.142 0.000 0.871 439 N N 3.942 122.738 118.700 0.160 0.000 3.188 439 N HA 0.184 4.923 4.740 -0.002 0.000 0.279 439 N C -1.228 174.355 175.510 0.121 0.000 1.213 439 N CA 0.095 53.225 53.050 0.133 0.000 1.138 439 N CB -0.591 37.951 38.487 0.092 0.000 1.417 439 N HN 0.369 nan 8.380 nan 0.000 0.526 440 L N 1.142 122.482 121.223 0.195 0.000 2.436 440 L HA 0.518 4.857 4.340 -0.002 0.000 0.268 440 L C -0.720 176.282 176.870 0.220 0.000 0.974 440 L CA -0.974 53.968 54.840 0.171 0.000 0.826 440 L CB 2.433 44.586 42.059 0.156 0.000 1.291 440 L HN -0.188 nan 8.230 nan 0.000 0.406 441 V N 2.194 122.195 119.914 0.146 0.000 2.444 441 V HA 0.535 4.654 4.120 -0.002 0.000 0.294 441 V C 0.490 176.652 176.094 0.113 0.000 1.022 441 V CA -0.738 61.650 62.300 0.146 0.000 0.850 441 V CB 1.719 33.604 31.823 0.104 0.000 0.992 441 V HN 0.879 nan 8.190 nan 0.000 0.426 442 A N 4.102 126.987 122.820 0.109 0.000 2.561 442 A HA 0.645 4.964 4.320 -0.002 0.000 0.234 442 A C 0.471 178.103 177.584 0.080 0.000 1.055 442 A CA 0.814 52.906 52.037 0.093 0.000 0.756 442 A CB 0.148 19.196 19.000 0.080 0.000 0.986 442 A HN 1.678 nan 8.150 nan 0.000 0.505 443 A N 1.992 124.869 122.820 0.096 0.000 2.572 443 A HA 0.644 4.963 4.320 -0.002 0.000 0.295 443 A C -0.485 177.139 177.584 0.067 0.000 1.072 443 A CA -0.675 51.410 52.037 0.078 0.000 0.691 443 A CB 0.688 19.742 19.000 0.090 0.000 1.291 443 A HN 0.842 nan 8.150 nan 0.000 0.404 444 L N 2.327 123.558 121.223 0.013 0.000 2.452 444 L HA 0.319 4.658 4.340 -0.002 0.000 0.267 444 L C -1.667 175.107 176.870 -0.160 0.000 1.188 444 L CA -1.499 53.308 54.840 -0.055 0.000 0.821 444 L CB 0.649 42.673 42.059 -0.058 0.000 1.102 444 L HN 0.513 nan 8.230 nan 0.000 0.470 445 P HA 0.125 nan 4.420 nan 0.000 0.269 445 P C -2.562 174.527 177.300 -0.352 0.000 1.209 445 P CA -1.008 61.641 63.100 -0.751 0.000 0.776 445 P CB -0.264 30.938 31.700 -0.830 0.000 0.876 446 P HA 0.167 nan 4.420 nan 0.000 0.273 446 P C -1.315 175.931 177.300 -0.090 0.000 1.250 446 P CA -0.167 62.872 63.100 -0.101 0.000 0.793 446 P CB 0.668 32.358 31.700 -0.017 0.000 1.011 447 S N 0.000 115.671 115.700 -0.049 0.000 2.498 447 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 447 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 447 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 447 S HN 0.000 nan 8.310 nan 0.000 0.517