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 2w2p_1_A DATA FIRST_RESID 153 DATA SEQUENCE SIPWNLERIT PPRXXXXXXX XXXXXXLVEV 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 SACSTCFVSQ 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 0.000 174.599 174.600 -0.001 0.000 1.055 153 S CA 0.000 58.206 58.200 0.010 0.000 1.107 153 S CB 0.000 63.216 63.200 0.027 0.000 0.593 154 I N -0.798 119.776 120.570 0.006 0.000 2.910 154 I HA 0.776 4.940 4.170 -0.011 0.000 0.310 154 I C -2.805 173.319 176.117 0.011 0.000 1.043 154 I CA -2.788 58.507 61.300 -0.009 0.000 1.053 154 I CB 0.626 38.615 38.000 -0.017 0.000 1.242 154 I HN 0.294 nan 8.210 nan 0.000 0.452 155 P HA -0.105 nan 4.420 nan 0.000 0.263 155 P C 0.605 177.899 177.300 -0.009 0.000 1.175 155 P CA -0.053 63.040 63.100 -0.011 0.000 0.761 155 P CB 0.172 31.826 31.700 -0.076 0.000 0.794 156 W N 5.729 127.040 121.300 0.019 0.000 2.325 156 W HA -0.251 4.404 4.660 -0.009 0.000 0.299 156 W C 1.092 177.622 176.519 0.018 0.000 1.215 156 W CA 1.580 58.932 57.345 0.011 0.000 1.244 156 W CB -1.439 28.023 29.460 0.002 0.000 1.140 156 W HN 0.342 nan 8.180 nan 0.000 0.523 157 N N 1.943 119.952 118.700 -1.153 0.000 2.188 157 N HA -0.204 4.529 4.740 -0.011 0.000 0.184 157 N C 1.967 177.251 175.510 -0.377 0.000 1.018 157 N CA 1.828 54.177 53.050 -1.169 0.000 0.858 157 N CB -1.255 36.579 38.487 -1.088 0.000 0.989 157 N HN 0.326 nan 8.380 nan 0.000 0.426 158 L N 0.478 121.576 121.223 -0.208 0.000 2.109 158 L HA -0.054 4.280 4.340 -0.011 0.000 0.207 158 L C 2.748 179.589 176.870 -0.049 0.000 1.086 158 L CA 1.157 55.946 54.840 -0.084 0.000 0.760 158 L CB -0.449 41.567 42.059 -0.073 0.000 0.910 158 L HN 0.181 nan 8.230 nan 0.000 0.437 159 E N 0.627 120.809 120.200 -0.029 0.000 2.058 159 E HA -0.284 4.059 4.350 -0.011 0.000 0.194 159 E C 2.235 178.854 176.600 0.032 0.000 0.997 159 E CA 1.324 57.736 56.400 0.020 0.000 0.801 159 E CB 0.014 29.755 29.700 0.069 0.000 0.746 159 E HN 0.063 nan 8.360 nan 0.000 0.450 160 R N 0.575 121.098 120.500 0.039 0.000 2.120 160 R HA -0.066 4.268 4.340 -0.011 0.000 0.234 160 R C 2.201 178.519 176.300 0.030 0.000 1.123 160 R CA 1.694 57.838 56.100 0.073 0.000 0.975 160 R CB -0.586 29.795 30.300 0.135 0.000 0.866 160 R HN 0.563 nan 8.270 nan 0.000 0.446 161 I N -2.793 117.774 120.570 -0.005 0.000 3.793 161 I HA 0.225 4.389 4.170 -0.011 0.000 0.315 161 I C -0.350 175.768 176.117 0.003 0.000 1.275 161 I CA 0.034 61.339 61.300 0.007 0.000 1.214 161 I CB 0.212 38.224 38.000 0.019 0.000 1.018 161 I HN -0.220 nan 8.210 nan 0.000 0.439 162 T N 5.330 119.884 114.554 -0.000 0.000 2.744 162 T HA 0.406 4.749 4.350 -0.011 0.000 0.291 162 T C -2.211 172.490 174.700 0.001 0.000 0.957 162 T CA -0.934 61.161 62.100 -0.009 0.000 1.002 162 T CB 1.052 69.914 68.868 -0.011 0.000 0.919 162 T HN 0.182 nan 8.240 nan 0.000 0.468 163 P HA 0.312 nan 4.420 nan 0.000 0.276 163 P C -2.017 175.286 177.300 0.005 0.000 1.244 163 P CA -1.581 61.523 63.100 0.007 0.000 0.801 163 P CB 0.387 32.090 31.700 0.005 0.000 1.006 164 P HA -0.079 nan 4.420 nan 0.000 0.216 164 P C 0.829 178.133 177.300 0.007 0.000 1.150 164 P CA 1.803 64.909 63.100 0.011 0.000 0.837 164 P CB -0.003 31.706 31.700 0.015 0.000 0.786 180 V N 1.403 121.311 119.914 -0.011 0.000 2.532 180 V HA 0.695 4.809 4.120 -0.011 0.000 0.295 180 V C -0.272 175.806 176.094 -0.025 0.000 1.041 180 V CA -0.624 61.672 62.300 -0.008 0.000 0.926 180 V CB 1.342 33.160 31.823 -0.007 0.000 0.992 180 V HN 0.613 nan 8.190 nan 0.000 0.457 181 E N 1.783 121.970 120.200 -0.022 0.000 2.212 181 E HA 0.639 4.983 4.350 -0.011 0.000 0.268 181 E C -1.585 174.972 176.600 -0.072 0.000 0.902 181 E CA -0.572 55.777 56.400 -0.085 0.000 0.779 181 E CB 2.382 31.995 29.700 -0.145 0.000 1.172 181 E HN 0.480 nan 8.360 nan 0.000 0.409 182 V N 3.995 123.829 119.914 -0.134 0.000 2.357 182 V HA 0.263 4.377 4.120 -0.011 0.000 0.284 182 V C -1.031 174.974 176.094 -0.147 0.000 1.018 182 V CA -0.734 61.526 62.300 -0.067 0.000 0.841 182 V CB 0.420 32.215 31.823 -0.047 0.000 0.991 182 V HN 0.612 nan 8.190 nan 0.000 0.437 183 Y N 4.745 125.046 120.300 0.002 0.000 2.313 183 Y HA 0.572 5.106 4.550 -0.025 0.000 0.332 183 Y C -0.032 175.868 175.900 0.000 0.000 1.071 183 Y CA -0.399 57.705 58.100 0.007 0.000 1.169 183 Y CB 1.578 40.044 38.460 0.010 0.000 1.192 183 Y HN 0.535 nan 8.280 nan 0.000 0.487 184 L N 5.258 126.559 121.223 0.130 0.000 2.319 184 L HA 0.525 4.858 4.340 -0.011 0.000 0.281 184 L C -1.678 175.240 176.870 0.080 0.000 1.005 184 L CA -0.598 54.288 54.840 0.077 0.000 0.828 184 L CB 0.804 42.882 42.059 0.032 0.000 1.227 184 L HN 0.501 nan 8.230 nan 0.000 0.415 185 L N 5.925 127.185 121.223 0.063 0.000 2.287 185 L HA 0.561 4.895 4.340 -0.011 0.000 0.280 185 L C -0.251 176.642 176.870 0.038 0.000 1.055 185 L CA 0.224 55.092 54.840 0.047 0.000 0.863 185 L CB 0.752 42.825 42.059 0.024 0.000 1.245 185 L HN 0.709 nan 8.230 nan 0.000 0.432 186 D N -0.514 119.908 120.400 0.035 0.000 3.344 186 D HA 0.458 5.092 4.640 -0.011 0.000 0.308 186 D C -0.028 176.269 176.300 -0.004 0.000 1.356 186 D CA -0.080 53.929 54.000 0.016 0.000 0.998 186 D CB 1.032 41.849 40.800 0.028 0.000 1.370 186 D HN 0.367 nan 8.370 nan 0.000 0.610 187 T N -1.052 113.485 114.554 -0.030 0.000 2.698 187 T HA 0.413 4.757 4.350 -0.011 0.000 0.295 187 T C 0.621 175.322 174.700 0.003 0.000 1.007 187 T CA -0.399 61.671 62.100 -0.049 0.000 0.980 187 T CB 0.452 69.268 68.868 -0.086 0.000 1.036 187 T HN 0.417 nan 8.240 nan 0.000 0.526 188 S N 0.124 115.827 115.700 0.005 0.000 2.580 188 S HA 0.409 4.873 4.470 -0.011 0.000 0.266 188 S C 0.180 174.798 174.600 0.031 0.000 1.354 188 S CA -0.739 57.469 58.200 0.015 0.000 1.008 188 S CB -0.526 62.679 63.200 0.009 0.000 0.898 188 S HN 1.069 nan 8.310 nan 0.000 0.555 189 I N -2.130 118.454 120.570 0.023 0.000 2.934 189 I HA 0.485 4.648 4.170 -0.011 0.000 0.306 189 I C -0.554 175.572 176.117 0.017 0.000 1.110 189 I CA -1.100 60.213 61.300 0.020 0.000 1.019 189 I CB 2.100 40.106 38.000 0.009 0.000 1.227 189 I HN 0.647 nan 8.210 nan 0.000 0.434 190 Q N 2.440 122.249 119.800 0.015 0.000 2.490 190 Q HA 0.207 4.541 4.340 -0.011 0.000 0.226 190 Q C 0.667 176.686 176.000 0.030 0.000 1.132 190 Q CA -0.071 55.748 55.803 0.026 0.000 0.928 190 Q CB 0.986 29.751 28.738 0.045 0.000 1.299 190 Q HN 0.966 nan 8.270 nan 0.000 0.528 191 S N 1.930 117.642 115.700 0.020 0.000 2.447 191 S HA -0.123 4.341 4.470 -0.011 0.000 0.233 191 S C 0.865 175.479 174.600 0.023 0.000 1.006 191 S CA 1.134 59.343 58.200 0.015 0.000 0.957 191 S CB 0.060 63.264 63.200 0.008 0.000 0.773 191 S HN 0.753 nan 8.310 nan 0.000 0.507 192 D N 0.067 120.482 120.400 0.026 0.000 2.358 192 D HA 0.049 4.683 4.640 -0.011 0.000 0.224 192 D C 0.170 176.477 176.300 0.011 0.000 1.123 192 D CA -0.478 53.529 54.000 0.011 0.000 0.833 192 D CB -1.070 39.727 40.800 -0.003 0.000 0.946 192 D HN 0.585 nan 8.370 nan 0.000 0.505 193 H N 1.045 120.083 119.070 -0.054 0.000 2.848 193 H HA 0.136 4.686 4.556 -0.011 0.000 0.341 193 H C 1.627 176.911 175.328 -0.072 0.000 1.060 193 H CA -0.076 55.923 56.048 -0.080 0.000 1.444 193 H CB 1.028 30.719 29.762 -0.118 0.000 1.446 193 H HN -0.172 nan 8.280 nan 0.000 0.583 194 R N 2.759 123.089 120.500 -0.283 0.000 2.170 194 R HA -0.171 4.162 4.340 -0.011 0.000 0.242 194 R C 1.251 177.599 176.300 0.080 0.000 1.145 194 R CA 1.513 57.560 56.100 -0.089 0.000 0.984 194 R CB 0.115 30.333 30.300 -0.136 0.000 0.869 194 R HN 0.738 nan 8.270 nan 0.000 0.455 195 E N 0.282 120.651 120.200 0.282 0.000 2.150 195 E HA -0.156 4.187 4.350 -0.011 0.000 0.193 195 E C 1.740 178.376 176.600 0.061 0.000 0.985 195 E CA 1.526 58.023 56.400 0.162 0.000 0.814 195 E CB 0.139 29.872 29.700 0.056 0.000 0.752 195 E HN 0.648 nan 8.360 nan 0.000 0.466 196 I N -2.844 117.761 120.570 0.057 0.000 4.442 196 I HA 0.284 4.447 4.170 -0.011 0.000 0.331 196 I C 0.603 176.725 176.117 0.009 0.000 1.364 196 I CA -0.410 60.895 61.300 0.008 0.000 1.207 196 I CB 0.341 38.326 38.000 -0.024 0.000 1.298 196 I HN -0.258 nan 8.210 nan 0.000 0.463 197 E N 2.691 122.903 120.200 0.020 0.000 2.465 197 E HA 0.200 4.543 4.350 -0.011 0.000 0.260 197 E C 1.362 177.961 176.600 -0.002 0.000 0.980 197 E CA 1.340 57.744 56.400 0.007 0.000 0.927 197 E CB 0.416 30.116 29.700 -0.000 0.000 0.934 197 E HN 0.563 nan 8.360 nan 0.000 0.459 198 G N 4.874 113.670 108.800 -0.005 0.000 2.234 198 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.260 198 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.260 198 G C 1.011 175.902 174.900 -0.014 0.000 0.987 198 G CA 0.447 45.542 45.100 -0.009 0.000 0.625 198 G HN 0.568 nan 8.290 nan 0.000 0.532 199 R N -0.501 119.989 120.500 -0.017 0.000 2.279 199 R HA 0.349 4.682 4.340 -0.011 0.000 0.195 199 R C 0.613 176.890 176.300 -0.038 0.000 0.905 199 R CA 0.649 56.733 56.100 -0.027 0.000 1.044 199 R CB 0.412 30.695 30.300 -0.027 0.000 1.056 199 R HN 0.418 nan 8.270 nan 0.000 0.535 200 V N 3.031 122.926 119.914 -0.032 0.000 2.347 200 V HA 0.335 4.449 4.120 -0.011 0.000 0.280 200 V C 0.214 176.291 176.094 -0.027 0.000 1.021 200 V CA -0.526 61.750 62.300 -0.038 0.000 0.847 200 V CB 1.847 33.650 31.823 -0.033 0.000 0.990 200 V HN 0.094 nan 8.190 nan 0.000 0.444 201 M N 5.717 125.296 119.600 -0.035 0.000 2.108 201 M HA 0.422 4.896 4.480 -0.011 0.000 0.354 201 M C -0.916 175.385 176.300 0.001 0.000 1.229 201 M CA -0.295 54.996 55.300 -0.014 0.000 1.081 201 M CB 1.331 33.922 32.600 -0.015 0.000 1.606 201 M HN 0.433 nan 8.290 nan 0.000 0.467 202 V N 5.817 125.739 119.914 0.015 0.000 2.427 202 V HA 0.133 4.246 4.120 -0.011 0.000 0.268 202 V C 0.862 176.985 176.094 0.050 0.000 1.046 202 V CA -0.315 62.001 62.300 0.026 0.000 0.970 202 V CB 0.654 32.488 31.823 0.018 0.000 1.001 202 V HN 0.980 nan 8.190 nan 0.000 0.476 203 T N 1.239 115.837 114.554 0.074 0.000 2.766 203 T HA 0.105 4.449 4.350 -0.011 0.000 0.295 203 T C 0.752 175.487 174.700 0.058 0.000 1.024 203 T CA -0.155 62.014 62.100 0.115 0.000 1.018 203 T CB 0.723 69.691 68.868 0.168 0.000 1.002 203 T HN 0.757 nan 8.240 nan 0.000 0.532 204 D N -0.768 119.676 120.400 0.072 0.000 2.325 204 D HA 0.049 4.683 4.640 -0.011 0.000 0.225 204 D C -0.016 176.246 176.300 -0.064 0.000 1.096 204 D CA -0.586 53.427 54.000 0.022 0.000 0.844 204 D CB -0.632 40.207 40.800 0.064 0.000 0.925 204 D HN 0.471 nan 8.370 nan 0.000 0.513 205 F N 1.784 121.531 119.950 -0.339 0.000 2.456 205 F HA 0.341 4.863 4.527 -0.009 0.000 0.358 205 F C 0.059 175.712 175.800 -0.245 0.000 1.095 205 F CA -0.350 57.374 58.000 -0.459 0.000 1.216 205 F CB 0.798 39.241 39.000 -0.929 0.000 1.125 205 F HN -0.104 nan 8.300 nan 0.000 0.549 206 E N 5.299 124.923 120.200 -0.960 0.000 2.307 206 E HA 0.189 4.533 4.350 -0.011 0.000 0.280 206 E C -1.959 174.200 176.600 -0.735 0.000 0.900 206 E CA -0.679 55.358 56.400 -0.606 0.000 0.790 206 E CB 0.882 30.402 29.700 -0.301 0.000 1.261 206 E HN 0.627 nan 8.360 nan 0.000 0.405 207 N N 4.392 122.798 118.700 -0.490 0.000 2.653 207 N HA 0.245 4.978 4.740 -0.011 0.000 0.261 207 N C -1.729 173.722 175.510 -0.100 0.000 1.216 207 N CA -0.150 52.731 53.050 -0.281 0.000 0.784 207 N CB 1.615 39.965 38.487 -0.228 0.000 1.327 207 N HN 0.343 nan 8.380 nan 0.000 0.539 208 V N 1.275 121.134 119.914 -0.093 0.000 2.789 208 V HA 0.783 4.897 4.120 -0.011 0.000 0.311 208 V C -2.394 173.675 176.094 -0.043 0.000 1.073 208 V CA -1.663 60.605 62.300 -0.053 0.000 0.921 208 V CB 1.673 33.463 31.823 -0.055 0.000 1.009 208 V HN 0.304 nan 8.190 nan 0.000 0.426 209 P HA 0.354 nan 4.420 nan 0.000 0.274 209 P C -0.254 177.033 177.300 -0.021 0.000 1.237 209 P CA -0.277 62.810 63.100 -0.021 0.000 0.793 209 P CB 0.742 32.435 31.700 -0.012 0.000 0.977 210 E N 0.581 120.771 120.200 -0.018 0.000 2.418 210 E HA 0.024 4.367 4.350 -0.011 0.000 0.261 210 E C -0.110 176.484 176.600 -0.010 0.000 1.070 210 E CA -0.034 56.356 56.400 -0.015 0.000 0.931 210 E CB 0.397 30.090 29.700 -0.012 0.000 0.954 210 E HN 0.406 nan 8.360 nan 0.000 0.439 211 E N 1.870 122.065 120.200 -0.008 0.000 2.398 211 E HA 0.016 4.360 4.350 -0.011 0.000 0.263 211 E C -0.436 176.166 176.600 0.002 0.000 1.046 211 E CA 0.477 56.876 56.400 -0.002 0.000 0.908 211 E CB 0.563 30.264 29.700 0.001 0.000 0.963 211 E HN 0.352 nan 8.360 nan 0.000 0.431 222 K N 1.317 121.728 120.400 0.019 0.000 2.262 222 K HA 0.340 4.654 4.320 -0.011 0.000 0.200 222 K C 1.779 178.432 176.600 0.090 0.000 1.049 222 K CA 1.683 57.981 56.287 0.019 0.000 0.979 222 K CB -0.691 31.823 32.500 0.022 0.000 0.773 222 K HN 0.498 nan 8.250 nan 0.000 0.474 223 c N 1.926 120.585 118.600 0.098 0.000 2.411 223 c HA -0.096 4.467 4.570 -0.011 0.000 0.279 223 c C 1.124 175.326 174.090 0.186 0.000 1.288 223 c CA 1.359 57.767 56.329 0.132 0.000 1.764 223 c CB -0.854 41.691 42.510 0.060 0.000 1.974 223 c HN 0.649 nan 8.230 nan 0.000 0.498 224 D N -0.026 120.455 120.400 0.135 0.000 2.395 224 D HA 0.027 4.661 4.640 -0.011 0.000 0.213 224 D C 1.683 178.055 176.300 0.119 0.000 1.110 224 D CA 0.745 54.822 54.000 0.128 0.000 0.835 224 D CB -0.629 40.206 40.800 0.059 0.000 0.965 224 D HN 0.502 nan 8.370 nan 0.000 0.505 225 S N 0.787 116.512 115.700 0.041 0.000 2.368 225 S HA -0.264 4.200 4.470 -0.011 0.000 0.225 225 S C 1.609 176.157 174.600 -0.087 0.000 1.030 225 S CA 1.035 59.168 58.200 -0.112 0.000 0.999 225 S CB -0.538 62.509 63.200 -0.256 0.000 0.844 225 S HN 0.341 nan 8.310 nan 0.000 0.459 226 H N 1.496 120.564 119.070 -0.003 0.000 2.267 226 H HA 0.147 4.697 4.556 -0.011 0.000 0.297 226 H C 2.616 177.962 175.328 0.031 0.000 1.080 226 H CA 1.467 57.518 56.048 0.005 0.000 1.278 226 H CB -1.319 28.443 29.762 0.000 0.000 1.365 226 H HN 0.508 nan 8.280 nan 0.000 0.489 227 G N -0.307 108.609 108.800 0.195 0.000 2.408 227 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.217 227 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.217 227 G C 1.687 176.614 174.900 0.044 0.000 1.150 227 G CA 1.357 46.513 45.100 0.093 0.000 0.776 227 G HN 0.444 nan 8.290 nan 0.000 0.542 228 T N -0.095 114.476 114.554 0.028 0.000 2.708 228 T HA -0.150 4.194 4.350 -0.011 0.000 0.266 228 T C 2.005 176.651 174.700 -0.090 0.000 1.037 228 T CA 1.271 63.339 62.100 -0.053 0.000 1.146 228 T CB -0.474 68.346 68.868 -0.081 0.000 0.865 228 T HN 0.413 nan 8.240 nan 0.000 0.435 229 H N 1.080 120.076 119.070 -0.123 0.000 2.319 229 H HA -0.044 4.506 4.556 -0.011 0.000 0.297 229 H C 2.219 177.492 175.328 -0.093 0.000 1.097 229 H CA 1.502 57.477 56.048 -0.121 0.000 1.285 229 H CB -0.304 29.412 29.762 -0.077 0.000 1.368 229 H HN 0.299 nan 8.280 nan 0.000 0.495 230 L N 0.058 121.299 121.223 0.030 0.000 2.109 230 L HA -0.096 4.238 4.340 -0.011 0.000 0.207 230 L C 3.160 179.978 176.870 -0.086 0.000 1.086 230 L CA 0.839 55.671 54.840 -0.015 0.000 0.760 230 L CB -0.539 41.548 42.059 0.048 0.000 0.910 230 L HN 0.243 nan 8.230 nan 0.000 0.437 231 A N 0.604 123.378 122.820 -0.077 0.000 1.940 231 A HA -0.168 4.146 4.320 -0.011 0.000 0.219 231 A C 2.413 179.915 177.584 -0.135 0.000 1.176 231 A CA 1.883 53.866 52.037 -0.090 0.000 0.631 231 A CB -1.298 17.658 19.000 -0.074 0.000 0.814 231 A HN 0.450 nan 8.150 nan 0.000 0.446 232 G N -0.530 108.151 108.800 -0.198 0.000 2.421 232 G HA2 -0.127 3.826 3.960 -0.011 0.000 0.216 232 G HA3 -0.127 3.826 3.960 -0.011 0.000 0.216 232 G C 1.521 176.282 174.900 -0.233 0.000 1.171 232 G CA 1.321 46.277 45.100 -0.240 0.000 0.775 232 G HN 0.343 nan 8.290 nan 0.000 0.543 233 V N 0.597 120.338 119.914 -0.289 0.000 2.295 233 V HA -0.183 3.931 4.120 -0.011 0.000 0.246 233 V C 3.042 178.975 176.094 -0.269 0.000 1.049 233 V CA 1.597 63.709 62.300 -0.314 0.000 1.024 233 V CB -0.618 31.009 31.823 -0.327 0.000 0.648 233 V HN 0.244 nan 8.190 nan 0.000 0.447 234 V N 0.891 120.690 119.914 -0.192 0.000 2.295 234 V HA -0.177 3.937 4.120 -0.011 0.000 0.246 234 V C 2.150 178.172 176.094 -0.120 0.000 1.049 234 V CA 2.416 64.630 62.300 -0.143 0.000 1.024 234 V CB -0.412 31.354 31.823 -0.094 0.000 0.648 234 V HN 0.769 nan 8.190 nan 0.000 0.447 235 S N -1.515 114.119 115.700 -0.110 0.000 2.728 235 S HA 0.293 4.756 4.470 -0.011 0.000 0.257 235 S C 1.141 175.702 174.600 -0.065 0.000 1.060 235 S CA 0.291 58.443 58.200 -0.080 0.000 1.126 235 S CB 0.095 63.254 63.200 -0.068 0.000 1.099 235 S HN 0.584 nan 8.310 nan 0.000 0.617 236 G N 2.830 111.586 108.800 -0.075 0.000 2.257 236 G HA2 0.185 4.138 3.960 -0.011 0.000 0.235 236 G HA3 0.185 4.138 3.960 -0.011 0.000 0.235 236 G C 0.835 175.734 174.900 -0.002 0.000 1.225 236 G CA -0.053 45.027 45.100 -0.033 0.000 0.878 236 G HN 0.687 nan 8.290 nan 0.000 0.505 237 R N 0.797 121.315 120.500 0.030 0.000 2.115 237 R HA -0.010 4.324 4.340 -0.011 0.000 0.230 237 R C 0.814 177.134 176.300 0.033 0.000 1.111 237 R CA 1.705 57.822 56.100 0.027 0.000 0.976 237 R CB 0.070 30.390 30.300 0.033 0.000 0.870 237 R HN 0.449 nan 8.270 nan 0.000 0.445 238 D N 0.467 120.911 120.400 0.073 0.000 2.431 238 D HA 0.125 4.759 4.640 -0.011 0.000 0.235 238 D C 1.144 177.455 176.300 0.018 0.000 0.980 238 D CA 1.298 55.325 54.000 0.046 0.000 0.912 238 D CB 0.350 41.188 40.800 0.063 0.000 1.056 238 D HN 0.367 nan 8.370 nan 0.000 0.494 239 A N 0.724 123.577 122.820 0.055 0.000 2.503 239 A HA 0.505 4.819 4.320 -0.011 0.000 0.263 239 A C 1.049 178.596 177.584 -0.062 0.000 1.258 239 A CA -0.013 52.028 52.037 0.007 0.000 0.936 239 A CB 0.202 19.252 19.000 0.082 0.000 1.070 239 A HN 0.118 nan 8.150 nan 0.000 0.522 240 G N -1.109 107.653 108.800 -0.064 0.000 2.507 240 G HA2 0.415 4.369 3.960 -0.011 0.000 0.271 240 G HA3 0.415 4.369 3.960 -0.011 0.000 0.271 240 G C 0.833 175.661 174.900 -0.120 0.000 1.189 240 G CA 0.011 45.043 45.100 -0.113 0.000 0.859 240 G HN 0.040 nan 8.290 nan 0.000 0.542 241 V N 1.343 121.161 119.914 -0.159 0.000 2.302 241 V HA 0.103 4.216 4.120 -0.011 0.000 0.243 241 V C 1.931 177.975 176.094 -0.083 0.000 1.036 241 V CA 1.980 64.203 62.300 -0.128 0.000 1.020 241 V CB -0.481 31.247 31.823 -0.158 0.000 0.657 241 V HN 0.816 nan 8.190 nan 0.000 0.453 242 A N -0.393 122.379 122.820 -0.081 0.000 2.540 242 A HA 0.417 4.730 4.320 -0.011 0.000 0.340 242 A C 0.978 178.529 177.584 -0.055 0.000 1.424 242 A CA -0.433 51.568 52.037 -0.059 0.000 0.940 242 A CB 0.326 19.294 19.000 -0.053 0.000 1.149 242 A HN 0.384 nan 8.150 nan 0.000 0.505 243 K N 1.497 121.869 120.400 -0.047 0.000 2.097 243 K HA -0.098 4.215 4.320 -0.011 0.000 0.206 243 K C 2.042 178.623 176.600 -0.032 0.000 1.049 243 K CA 1.701 57.965 56.287 -0.038 0.000 0.933 243 K CB 0.094 32.576 32.500 -0.030 0.000 0.717 243 K HN 0.695 nan 8.250 nan 0.000 0.442 244 G N 1.289 110.070 108.800 -0.031 0.000 2.403 244 G HA2 -0.074 3.879 3.960 -0.011 0.000 0.216 244 G HA3 -0.074 3.879 3.960 -0.011 0.000 0.216 244 G C 0.411 175.290 174.900 -0.033 0.000 1.154 244 G CA 0.357 45.440 45.100 -0.028 0.000 0.784 244 G HN 0.393 nan 8.290 nan 0.000 0.538 245 A N 0.383 123.180 122.820 -0.039 0.000 2.615 245 A HA 0.314 4.627 4.320 -0.011 0.000 0.240 245 A C 0.940 178.493 177.584 -0.051 0.000 1.003 245 A CA 0.948 52.958 52.037 -0.045 0.000 0.778 245 A CB -0.118 18.852 19.000 -0.050 0.000 0.907 245 A HN 0.717 nan 8.150 nan 0.000 0.507 246 S N 3.061 118.726 115.700 -0.057 0.000 2.537 246 S HA 0.686 5.150 4.470 -0.011 0.000 0.275 246 S C -0.075 174.464 174.600 -0.102 0.000 1.272 246 S CA -0.464 57.694 58.200 -0.070 0.000 1.050 246 S CB 0.032 63.192 63.200 -0.066 0.000 0.961 246 S HN 0.589 nan 8.310 nan 0.000 0.496 247 M N 3.482 123.015 119.600 -0.111 0.000 2.619 247 M HA 0.544 5.017 4.480 -0.011 0.000 0.297 247 M C -0.704 175.489 176.300 -0.179 0.000 1.229 247 M CA -0.667 54.546 55.300 -0.145 0.000 0.860 247 M CB 2.617 35.159 32.600 -0.096 0.000 1.741 247 M HN 0.598 nan 8.290 nan 0.000 0.462 248 R N 0.753 121.103 120.500 -0.250 0.000 2.514 248 R HA 0.461 4.795 4.340 -0.011 0.000 0.296 248 R C -1.183 175.079 176.300 -0.064 0.000 1.012 248 R CA -0.499 55.475 56.100 -0.211 0.000 0.897 248 R CB 2.324 32.343 30.300 -0.468 0.000 1.184 248 R HN 0.828 nan 8.270 nan 0.000 0.440 249 S N 3.217 118.924 115.700 0.012 0.000 2.472 249 S HA 0.631 5.094 4.470 -0.011 0.000 0.303 249 S C -0.537 174.110 174.600 0.079 0.000 1.099 249 S CA -0.833 57.396 58.200 0.049 0.000 1.077 249 S CB 1.284 64.499 63.200 0.025 0.000 1.031 249 S HN 0.257 nan 8.310 nan 0.000 0.487 250 L N 2.379 123.656 121.223 0.091 0.000 2.334 250 L HA 0.588 4.921 4.340 -0.011 0.000 0.273 250 L C 0.467 177.408 176.870 0.119 0.000 1.013 250 L CA -0.491 54.407 54.840 0.098 0.000 0.816 250 L CB 1.531 43.591 42.059 0.001 0.000 1.278 250 L HN 0.750 nan 8.230 nan 0.000 0.431 251 R N 1.739 122.333 120.500 0.156 0.000 2.239 251 R HA 0.431 4.764 4.340 -0.011 0.000 0.332 251 R C 0.020 176.379 176.300 0.100 0.000 0.988 251 R CA -0.083 56.063 56.100 0.076 0.000 0.859 251 R CB 0.815 31.116 30.300 0.002 0.000 1.148 251 R HN 0.635 nan 8.270 nan 0.000 0.482 252 V N 2.315 122.283 119.914 0.090 0.000 3.432 252 V HA 0.366 4.479 4.120 -0.011 0.000 0.298 252 V C -0.115 175.992 176.094 0.021 0.000 1.464 252 V CA -0.169 62.184 62.300 0.088 0.000 1.046 252 V CB 0.199 32.094 31.823 0.121 0.000 0.887 252 V HN 0.410 nan 8.190 nan 0.000 0.441 253 L N 2.928 124.142 121.223 -0.014 0.000 2.365 253 L HA 0.592 4.925 4.340 -0.011 0.000 0.273 253 L C 0.010 176.832 176.870 -0.079 0.000 1.000 253 L CA -0.673 54.133 54.840 -0.056 0.000 0.819 253 L CB 1.954 43.956 42.059 -0.096 0.000 1.284 253 L HN 0.382 nan 8.230 nan 0.000 0.418 254 N N 0.409 119.064 118.700 -0.076 0.000 2.374 254 N HA 0.077 4.811 4.740 -0.011 0.000 0.284 254 N C 0.770 176.227 175.510 -0.089 0.000 1.280 254 N CA -0.561 52.449 53.050 -0.066 0.000 0.963 254 N CB 0.059 38.521 38.487 -0.041 0.000 1.141 254 N HN 0.575 nan 8.380 nan 0.000 0.565 255 c N -1.472 117.104 118.600 -0.039 0.000 2.419 255 c HA -0.019 4.545 4.570 -0.011 0.000 0.283 255 c C 1.893 175.998 174.090 0.025 0.000 1.373 255 c CA 0.480 56.812 56.329 0.004 0.000 1.781 255 c CB -1.457 41.072 42.510 0.031 0.000 1.886 255 c HN 0.668 nan 8.230 nan 0.000 0.520 256 Q N 0.088 119.885 119.800 -0.005 0.000 2.280 256 Q HA 0.267 4.601 4.340 -0.011 0.000 0.202 256 Q C 1.539 177.524 176.000 -0.026 0.000 0.903 256 Q CA 0.566 56.384 55.803 0.025 0.000 0.948 256 Q CB 0.123 28.875 28.738 0.024 0.000 1.058 256 Q HN 0.667 nan 8.270 nan 0.000 0.493 257 G N 1.668 110.358 108.800 -0.184 0.000 2.153 257 G HA2 -0.338 3.616 3.960 -0.011 0.000 0.252 257 G HA3 -0.338 3.616 3.960 -0.011 0.000 0.252 257 G C -0.010 174.829 174.900 -0.101 0.000 0.994 257 G CA 0.340 45.281 45.100 -0.264 0.000 0.698 257 G HN 0.266 nan 8.290 nan 0.000 0.521 258 K N 0.179 120.542 120.400 -0.061 0.000 2.156 258 K HA 0.640 4.954 4.320 -0.011 0.000 0.271 258 K C 0.716 177.303 176.600 -0.021 0.000 0.995 258 K CA 0.164 56.440 56.287 -0.018 0.000 0.890 258 K CB 0.983 33.482 32.500 -0.001 0.000 1.073 258 K HN 0.392 nan 8.250 nan 0.000 0.454 259 G N 0.472 109.271 108.800 -0.002 0.000 2.866 259 G HA2 0.486 4.440 3.960 -0.011 0.000 0.289 259 G HA3 0.486 4.440 3.960 -0.011 0.000 0.289 259 G C -1.109 173.797 174.900 0.011 0.000 1.396 259 G CA -0.677 44.424 45.100 0.002 0.000 0.848 259 G HN 0.592 nan 8.290 nan 0.000 0.515 260 T N -2.683 111.879 114.554 0.014 0.000 2.932 260 T HA 0.498 4.841 4.350 -0.011 0.000 0.289 260 T C 1.014 175.723 174.700 0.016 0.000 1.039 260 T CA -0.439 61.668 62.100 0.013 0.000 1.024 260 T CB 1.663 70.536 68.868 0.009 0.000 1.090 260 T HN 0.321 nan 8.240 nan 0.000 0.496 261 V N 1.855 121.773 119.914 0.006 0.000 2.343 261 V HA -0.176 3.937 4.120 -0.011 0.000 0.247 261 V C 3.086 179.184 176.094 0.006 0.000 1.051 261 V CA 2.554 64.853 62.300 -0.002 0.000 1.036 261 V CB -1.106 30.704 31.823 -0.021 0.000 0.654 261 V HN 1.103 nan 8.190 nan 0.000 0.451 262 S N 1.008 116.714 115.700 0.010 0.000 2.370 262 S HA -0.158 4.306 4.470 -0.011 0.000 0.226 262 S C 2.122 176.752 174.600 0.050 0.000 1.033 262 S CA 1.603 59.816 58.200 0.021 0.000 1.011 262 S CB -1.153 62.057 63.200 0.017 0.000 0.852 262 S HN 0.549 nan 8.310 nan 0.000 0.457 263 G N 1.308 110.143 108.800 0.059 0.000 2.422 263 G HA2 -0.104 3.849 3.960 -0.011 0.000 0.218 263 G HA3 -0.104 3.849 3.960 -0.011 0.000 0.218 263 G C 1.471 176.460 174.900 0.148 0.000 1.146 263 G CA 1.369 46.536 45.100 0.111 0.000 0.769 263 G HN 0.576 nan 8.290 nan 0.000 0.547 264 T N 1.529 116.128 114.554 0.075 0.000 2.737 264 T HA -0.021 4.323 4.350 -0.011 0.000 0.265 264 T C 2.427 177.131 174.700 0.006 0.000 1.038 264 T CA 0.852 62.975 62.100 0.039 0.000 1.144 264 T CB -0.234 68.644 68.868 0.016 0.000 0.866 264 T HN 0.152 nan 8.240 nan 0.000 0.434 265 L N 0.412 121.641 121.223 0.011 0.000 2.013 265 L HA -0.100 4.234 4.340 -0.011 0.000 0.212 265 L C 2.518 179.390 176.870 0.003 0.000 1.073 265 L CA 1.436 56.274 54.840 -0.004 0.000 0.753 265 L CB -0.662 41.398 42.059 0.001 0.000 0.890 265 L HN 0.268 nan 8.230 nan 0.000 0.432 266 I N -0.341 120.270 120.570 0.068 0.000 2.361 266 I HA -0.192 3.972 4.170 -0.011 0.000 0.251 266 I C 2.592 178.690 176.117 -0.033 0.000 1.133 266 I CA 1.271 62.650 61.300 0.131 0.000 1.413 266 I CB -0.796 37.367 38.000 0.272 0.000 1.073 266 I HN 0.283 nan 8.210 nan 0.000 0.424 267 G N 1.084 109.766 108.800 -0.197 0.000 2.402 267 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.216 267 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.216 267 G C 1.695 176.364 174.900 -0.386 0.000 1.162 267 G CA 0.371 45.018 45.100 -0.756 0.000 0.777 267 G HN 0.266 nan 8.290 nan 0.000 0.539 268 L N 0.071 121.180 121.223 -0.191 0.000 2.201 268 L HA 0.009 4.343 4.340 -0.011 0.000 0.212 268 L C 2.697 179.490 176.870 -0.129 0.000 1.105 268 L CA 1.088 55.842 54.840 -0.143 0.000 0.775 268 L CB -0.242 41.762 42.059 -0.092 0.000 0.913 268 L HN 0.327 nan 8.230 nan 0.000 0.440 269 E N 0.211 120.354 120.200 -0.094 0.000 2.072 269 E HA -0.259 4.085 4.350 -0.011 0.000 0.191 269 E C 2.154 178.709 176.600 -0.075 0.000 0.985 269 E CA 1.075 57.437 56.400 -0.064 0.000 0.801 269 E CB -0.068 29.625 29.700 -0.012 0.000 0.750 269 E HN 0.394 nan 8.360 nan 0.000 0.452 270 F N 1.292 121.087 119.950 -0.258 0.000 2.126 270 F HA -0.211 4.322 4.527 0.010 0.000 0.299 270 F C 1.968 177.610 175.800 -0.264 0.000 1.096 270 F CA 1.540 59.383 58.000 -0.261 0.000 1.255 270 F CB -0.094 38.619 39.000 -0.478 0.000 0.997 270 F HN 0.003 nan 8.300 nan 0.000 0.479 271 I N -0.024 120.432 120.570 -0.189 0.000 2.179 271 I HA -0.310 3.853 4.170 -0.011 0.000 0.242 271 I C 2.533 178.439 176.117 -0.352 0.000 1.088 271 I CA 1.558 62.609 61.300 -0.416 0.000 1.357 271 I CB -0.452 37.236 38.000 -0.521 0.000 1.051 271 I HN 0.058 nan 8.210 nan 0.000 0.409 272 R N 1.612 121.968 120.500 -0.240 0.000 2.105 272 R HA -0.169 4.164 4.340 -0.011 0.000 0.239 272 R C 2.058 178.252 176.300 -0.175 0.000 1.135 272 R CA 1.639 57.633 56.100 -0.177 0.000 0.967 272 R CB -0.212 30.014 30.300 -0.123 0.000 0.861 272 R HN 0.266 nan 8.270 nan 0.000 0.442 273 K N -0.650 119.620 120.400 -0.216 0.000 2.097 273 K HA 0.008 4.321 4.320 -0.011 0.000 0.205 273 K C 2.106 178.560 176.600 -0.243 0.000 1.050 273 K CA 1.537 57.695 56.287 -0.216 0.000 0.938 273 K CB 0.015 32.369 32.500 -0.243 0.000 0.718 273 K HN 0.091 nan 8.250 nan 0.000 0.442 274 S N 1.399 116.898 115.700 -0.335 0.000 2.382 274 S HA -0.192 4.272 4.470 -0.011 0.000 0.228 274 S C 1.971 176.495 174.600 -0.127 0.000 1.027 274 S CA 1.045 59.096 58.200 -0.249 0.000 0.991 274 S CB -0.132 62.916 63.200 -0.252 0.000 0.823 274 S HN 0.329 nan 8.310 nan 0.000 0.469 275 Q N 0.300 120.016 119.800 -0.140 0.000 2.170 275 Q HA -0.056 4.277 4.340 -0.011 0.000 0.203 275 Q C 1.803 177.765 176.000 -0.063 0.000 0.976 275 Q CA 1.026 56.780 55.803 -0.081 0.000 0.858 275 Q CB -0.067 28.613 28.738 -0.096 0.000 0.907 275 Q HN 0.506 nan 8.270 nan 0.000 0.433 276 L N -1.323 119.851 121.223 -0.081 0.000 2.253 276 L HA -0.020 4.313 4.340 -0.011 0.000 0.205 276 L C 2.093 178.929 176.870 -0.055 0.000 1.078 276 L CA 0.103 54.906 54.840 -0.062 0.000 0.805 276 L CB 0.134 42.154 42.059 -0.066 0.000 0.963 276 L HN 0.024 nan 8.230 nan 0.000 0.459 277 V N -1.182 118.689 119.914 -0.071 0.000 2.374 277 V HA -0.057 4.057 4.120 -0.011 0.000 0.241 277 V C 1.099 177.168 176.094 -0.041 0.000 1.034 277 V CA 0.976 63.241 62.300 -0.059 0.000 1.037 277 V CB -0.009 31.768 31.823 -0.078 0.000 0.682 277 V HN 0.338 nan 8.190 nan 0.000 0.463 278 Q N 1.373 121.149 119.800 -0.040 0.000 2.644 278 Q HA 0.286 4.620 4.340 -0.011 0.000 0.245 278 Q C -2.819 173.180 176.000 -0.003 0.000 1.064 278 Q CA -1.787 54.006 55.803 -0.016 0.000 0.860 278 Q CB 1.528 30.262 28.738 -0.006 0.000 1.145 278 Q HN 0.340 nan 8.270 nan 0.000 0.515 279 P HA 0.218 nan 4.420 nan 0.000 0.284 279 P C -0.152 177.153 177.300 0.008 0.000 1.253 279 P CA -0.320 62.781 63.100 0.002 0.000 0.800 279 P CB 1.824 33.519 31.700 -0.007 0.000 0.961 280 V N 1.086 121.010 119.914 0.017 0.000 5.082 280 V HA 0.658 4.772 4.120 -0.011 0.000 0.154 280 V C 0.895 176.996 176.094 0.012 0.000 0.918 280 V CA 0.746 63.054 62.300 0.014 0.000 1.435 280 V CB -0.438 31.395 31.823 0.017 0.000 2.319 280 V HN 0.694 nan 8.190 nan 0.000 0.393 281 G N 0.239 109.049 108.800 0.017 0.000 3.310 281 G HA2 0.505 4.458 3.960 -0.011 0.000 0.174 281 G HA3 0.505 4.458 3.960 -0.011 0.000 0.174 281 G C -2.717 172.198 174.900 0.024 0.000 1.097 281 G CA -0.357 44.752 45.100 0.015 0.000 0.795 281 G HN 0.471 nan 8.290 nan 0.000 0.670 282 P HA 0.430 nan 4.420 nan 0.000 0.271 282 P C -1.327 176.001 177.300 0.046 0.000 1.216 282 P CA 0.023 63.139 63.100 0.028 0.000 0.771 282 P CB 1.682 33.395 31.700 0.021 0.000 0.864 283 L N 3.629 124.888 121.223 0.059 0.000 2.341 283 L HA 0.369 4.703 4.340 -0.011 0.000 0.278 283 L C -0.260 176.664 176.870 0.090 0.000 1.005 283 L CA -0.653 54.250 54.840 0.104 0.000 0.818 283 L CB 2.162 44.291 42.059 0.118 0.000 1.259 283 L HN 0.139 nan 8.230 nan 0.000 0.418 284 V N 4.410 124.390 119.914 0.109 0.000 2.459 284 V HA 0.557 4.670 4.120 -0.011 0.000 0.295 284 V C -0.520 175.655 176.094 0.134 0.000 1.029 284 V CA -0.760 61.592 62.300 0.085 0.000 0.874 284 V CB 2.009 33.862 31.823 0.050 0.000 0.985 284 V HN 0.386 nan 8.190 nan 0.000 0.438 285 V N 5.955 125.927 119.914 0.098 0.000 2.378 285 V HA 0.422 4.536 4.120 -0.011 0.000 0.288 285 V C -0.444 175.689 176.094 0.065 0.000 1.016 285 V CA -0.548 61.816 62.300 0.107 0.000 0.840 285 V CB 1.622 33.473 31.823 0.047 0.000 0.994 285 V HN 0.671 nan 8.190 nan 0.000 0.431 286 L N 6.888 128.152 121.223 0.069 0.000 2.275 286 L HA 0.596 4.930 4.340 -0.011 0.000 0.288 286 L C -0.635 176.259 176.870 0.040 0.000 1.046 286 L CA 0.181 55.047 54.840 0.044 0.000 0.805 286 L CB 1.056 43.136 42.059 0.034 0.000 1.193 286 L HN 0.587 nan 8.230 nan 0.000 0.426 287 L N 8.208 129.449 121.223 0.030 0.000 2.408 287 L HA 0.452 4.785 4.340 -0.011 0.000 0.257 287 L C -2.021 174.866 176.870 0.028 0.000 1.053 287 L CA -1.078 53.778 54.840 0.027 0.000 0.922 287 L CB 1.317 43.388 42.059 0.019 0.000 1.261 287 L HN 0.523 nan 8.230 nan 0.000 0.458 288 P HA 0.250 nan 4.420 nan 0.000 0.208 288 P C -1.152 176.169 177.300 0.034 0.000 1.837 288 P CA -0.236 62.885 63.100 0.034 0.000 0.953 288 P CB 0.032 31.757 31.700 0.042 0.000 1.870 289 L N -2.862 118.383 121.223 0.037 0.000 2.491 289 L HA 1.040 5.373 4.340 -0.011 0.000 0.254 289 L C -1.302 175.610 176.870 0.071 0.000 1.048 289 L CA -1.515 53.353 54.840 0.048 0.000 0.855 289 L CB 1.288 43.370 42.059 0.039 0.000 1.466 289 L HN -0.092 nan 8.230 nan 0.000 0.409 290 A N -0.693 122.193 122.820 0.110 0.000 2.547 290 A HA 0.963 5.277 4.320 -0.011 0.000 0.297 290 A C -0.544 177.152 177.584 0.187 0.000 1.056 290 A CA 0.128 52.263 52.037 0.163 0.000 0.688 290 A CB 1.359 20.489 19.000 0.217 0.000 1.282 290 A HN 1.408 nan 8.150 nan 0.000 0.400 291 G N -0.213 108.685 108.800 0.164 0.000 3.105 291 G HA2 0.715 4.669 3.960 -0.011 0.000 0.277 291 G HA3 0.715 4.669 3.960 -0.011 0.000 0.277 291 G C 0.289 175.255 174.900 0.110 0.000 1.375 291 G CA -0.097 45.073 45.100 0.117 0.000 0.962 291 G HN 1.431 nan 8.290 nan 0.000 0.541 292 G N -1.624 107.166 108.800 -0.016 0.000 2.664 292 G HA2 0.361 4.315 3.960 -0.011 0.000 0.242 292 G HA3 0.361 4.315 3.960 -0.011 0.000 0.242 292 G C -0.139 174.726 174.900 -0.059 0.000 1.225 292 G CA -0.225 44.797 45.100 -0.130 0.000 0.849 292 G HN 0.795 nan 8.290 nan 0.000 0.581 293 Y N 0.866 121.058 120.300 -0.179 0.000 2.881 293 Y HA 0.241 4.785 4.550 -0.010 0.000 0.335 293 Y C 0.597 176.459 175.900 -0.063 0.000 1.263 293 Y CA 0.731 58.772 58.100 -0.099 0.000 1.572 293 Y CB 0.453 38.845 38.460 -0.112 0.000 1.237 293 Y HN 0.405 nan 8.280 nan 0.000 0.568 294 S N 6.895 122.140 115.700 -0.757 0.000 2.659 294 S HA 0.315 4.779 4.470 -0.011 0.000 0.312 294 S C 0.786 174.916 174.600 -0.784 0.000 1.114 294 S CA -0.865 56.978 58.200 -0.595 0.000 1.063 294 S CB 1.002 64.040 63.200 -0.270 0.000 0.996 294 S HN 0.986 nan 8.310 nan 0.000 0.478 295 R N 3.532 123.660 120.500 -0.620 0.000 2.073 295 R HA -0.047 4.287 4.340 -0.011 0.000 0.234 295 R C 1.891 178.077 176.300 -0.189 0.000 1.134 295 R CA 1.988 57.888 56.100 -0.332 0.000 0.952 295 R CB -0.531 29.733 30.300 -0.060 0.000 0.850 295 R HN 0.598 nan 8.270 nan 0.000 0.433 296 V N 0.882 120.707 119.914 -0.148 0.000 2.358 296 V HA -0.181 3.932 4.120 -0.011 0.000 0.246 296 V C 2.089 178.126 176.094 -0.094 0.000 1.047 296 V CA 1.640 63.886 62.300 -0.091 0.000 1.035 296 V CB -0.237 31.547 31.823 -0.064 0.000 0.658 296 V HN 0.384 nan 8.190 nan 0.000 0.452 297 L N 1.011 122.160 121.223 -0.123 0.000 2.056 297 L HA -0.094 4.240 4.340 -0.011 0.000 0.207 297 L C 2.160 178.975 176.870 -0.092 0.000 1.078 297 L CA 2.154 56.936 54.840 -0.097 0.000 0.749 297 L CB -1.240 40.760 42.059 -0.098 0.000 0.901 297 L HN 0.370 nan 8.230 nan 0.000 0.433 298 N N 0.271 118.892 118.700 -0.132 0.000 2.104 298 N HA -0.159 4.575 4.740 -0.011 0.000 0.190 298 N C 1.869 177.349 175.510 -0.050 0.000 1.024 298 N CA 1.693 54.692 53.050 -0.086 0.000 0.853 298 N CB -0.636 37.791 38.487 -0.100 0.000 1.008 298 N HN 0.509 nan 8.380 nan 0.000 0.424 299 A N 0.772 123.559 122.820 -0.055 0.000 1.883 299 A HA -0.052 4.262 4.320 -0.011 0.000 0.217 299 A C 2.335 179.899 177.584 -0.032 0.000 1.186 299 A CA 2.193 54.210 52.037 -0.033 0.000 0.624 299 A CB -1.132 17.849 19.000 -0.032 0.000 0.822 299 A HN 0.331 nan 8.150 nan 0.000 0.444 300 A N -1.055 121.740 122.820 -0.041 0.000 1.902 300 A HA -0.185 4.128 4.320 -0.011 0.000 0.217 300 A C 2.331 179.892 177.584 -0.038 0.000 1.181 300 A CA 1.767 53.781 52.037 -0.039 0.000 0.623 300 A CB -1.311 17.663 19.000 -0.043 0.000 0.818 300 A HN 0.626 nan 8.150 nan 0.000 0.443 301 C N -1.054 118.225 119.300 -0.036 0.000 2.429 301 C HA -0.108 4.346 4.460 -0.011 0.000 0.277 301 C C 2.849 177.826 174.990 -0.022 0.000 1.262 301 C CA 1.208 60.208 59.018 -0.029 0.000 1.733 301 C CB -1.260 26.466 27.740 -0.022 0.000 2.010 301 C HN 0.786 nan 8.230 nan 0.000 0.483 302 Q N 0.931 120.720 119.800 -0.018 0.000 2.050 302 Q HA -0.268 4.065 4.340 -0.011 0.000 0.202 302 Q C 2.382 178.374 176.000 -0.014 0.000 0.980 302 Q CA 1.862 57.659 55.803 -0.011 0.000 0.840 302 Q CB -0.219 28.516 28.738 -0.005 0.000 0.898 302 Q HN 0.530 nan 8.270 nan 0.000 0.424 303 R N 0.103 120.591 120.500 -0.019 0.000 2.096 303 R HA -0.126 4.208 4.340 -0.011 0.000 0.235 303 R C 2.042 178.325 176.300 -0.027 0.000 1.127 303 R CA 1.109 57.196 56.100 -0.022 0.000 0.968 303 R CB -0.629 29.656 30.300 -0.024 0.000 0.861 303 R HN 0.375 nan 8.270 nan 0.000 0.440 304 L N -0.060 121.143 121.223 -0.033 0.000 2.156 304 L HA 0.179 4.512 4.340 -0.011 0.000 0.208 304 L C 1.999 178.851 176.870 -0.030 0.000 1.095 304 L CA 1.847 56.663 54.840 -0.041 0.000 0.770 304 L CB -0.752 41.275 42.059 -0.053 0.000 0.914 304 L HN 0.291 nan 8.230 nan 0.000 0.439 305 A N -0.730 122.078 122.820 -0.020 0.000 1.897 305 A HA -0.153 4.161 4.320 -0.011 0.000 0.215 305 A C 2.363 179.941 177.584 -0.009 0.000 1.181 305 A CA 1.174 53.205 52.037 -0.011 0.000 0.620 305 A CB -0.426 18.570 19.000 -0.005 0.000 0.821 305 A HN 0.402 nan 8.150 nan 0.000 0.443 306 R N -0.406 120.088 120.500 -0.011 0.000 2.193 306 R HA -0.051 4.283 4.340 -0.011 0.000 0.229 306 R C 1.977 178.270 176.300 -0.012 0.000 1.110 306 R CA 0.953 57.048 56.100 -0.009 0.000 0.988 306 R CB -0.358 29.937 30.300 -0.009 0.000 0.871 306 R HN 0.490 nan 8.270 nan 0.000 0.458 307 A N -0.042 122.768 122.820 -0.018 0.000 2.235 307 A HA 0.191 4.505 4.320 -0.011 0.000 0.208 307 A C 1.443 179.017 177.584 -0.016 0.000 1.172 307 A CA 0.927 52.952 52.037 -0.021 0.000 0.786 307 A CB 0.009 18.990 19.000 -0.032 0.000 0.804 307 A HN 0.453 nan 8.150 nan 0.000 0.479 308 G N -1.962 106.831 108.800 -0.011 0.000 2.195 308 G HA2 -0.196 3.757 3.960 -0.011 0.000 0.224 308 G HA3 -0.196 3.757 3.960 -0.011 0.000 0.224 308 G C 0.208 175.108 174.900 -0.000 0.000 0.990 308 G CA -0.033 45.065 45.100 -0.004 0.000 0.639 308 G HN 0.727 nan 8.290 nan 0.000 0.514 309 V N 1.681 121.590 119.914 -0.007 0.000 2.585 309 V HA 0.369 4.482 4.120 -0.011 0.000 0.296 309 V C 1.092 177.189 176.094 0.005 0.000 1.035 309 V CA -0.178 62.120 62.300 -0.003 0.000 1.084 309 V CB 1.641 33.449 31.823 -0.025 0.000 0.953 309 V HN 0.274 nan 8.190 nan 0.000 0.483 310 V N 7.197 127.122 119.914 0.018 0.000 2.368 310 V HA 0.281 4.394 4.120 -0.011 0.000 0.266 310 V C -0.039 176.068 176.094 0.023 0.000 1.045 310 V CA -0.274 62.039 62.300 0.021 0.000 0.899 310 V CB 0.916 32.755 31.823 0.028 0.000 1.006 310 V HN 0.563 nan 8.190 nan 0.000 0.470 311 L N 6.308 127.541 121.223 0.015 0.000 2.287 311 L HA 0.555 4.889 4.340 -0.011 0.000 0.287 311 L C -0.230 176.650 176.870 0.017 0.000 1.022 311 L CA -0.017 54.832 54.840 0.014 0.000 0.814 311 L CB 1.839 43.900 42.059 0.004 0.000 1.217 311 L HN 0.369 nan 8.230 nan 0.000 0.420 312 V N 2.291 122.217 119.914 0.021 0.000 2.409 312 V HA 0.637 4.750 4.120 -0.011 0.000 0.291 312 V C 0.062 176.167 176.094 0.018 0.000 1.020 312 V CA -0.394 61.917 62.300 0.019 0.000 0.848 312 V CB 1.757 33.594 31.823 0.024 0.000 0.990 312 V HN 0.796 nan 8.190 nan 0.000 0.430 313 T N 3.263 117.824 114.554 0.011 0.000 2.916 313 T HA 0.781 5.125 4.350 -0.011 0.000 0.292 313 T C -0.273 174.429 174.700 0.004 0.000 1.064 313 T CA -0.039 62.069 62.100 0.012 0.000 1.011 313 T CB 1.751 70.628 68.868 0.014 0.000 1.152 313 T HN 0.963 nan 8.240 nan 0.000 0.510 314 A N 1.301 124.126 122.820 0.009 0.000 2.354 314 A HA 0.677 4.990 4.320 -0.011 0.000 0.269 314 A C 1.413 178.987 177.584 -0.017 0.000 1.109 314 A CA 0.139 52.174 52.037 -0.004 0.000 0.800 314 A CB 0.171 19.174 19.000 0.005 0.000 1.045 314 A HN 1.125 nan 8.150 nan 0.000 0.489 315 A N 1.814 124.604 122.820 -0.051 0.000 2.014 315 A HA 0.466 4.780 4.320 -0.011 0.000 0.218 315 A C 1.397 178.929 177.584 -0.087 0.000 1.163 315 A CA 1.407 53.401 52.037 -0.072 0.000 0.652 315 A CB -0.804 18.122 19.000 -0.123 0.000 0.808 315 A HN 2.805 nan 8.150 nan 0.000 0.449 316 G N -1.237 107.509 108.800 -0.090 0.000 2.674 316 G HA2 -0.024 3.929 3.960 -0.011 0.000 0.686 316 G HA3 -0.024 3.929 3.960 -0.011 0.000 0.686 316 G C -0.753 174.006 174.900 -0.236 0.000 1.195 316 G CA -0.294 44.725 45.100 -0.135 0.000 0.776 316 G HN 0.208 nan 8.290 nan 0.000 0.654 317 N N 0.329 118.704 118.700 -0.541 0.000 2.558 317 N HA 0.327 5.061 4.740 -0.011 0.000 0.281 317 N C 0.267 175.399 175.510 -0.629 0.000 1.219 317 N CA -0.094 52.653 53.050 -0.505 0.000 0.942 317 N CB -0.105 38.114 38.487 -0.447 0.000 1.241 317 N HN 0.404 nan 8.380 nan 0.000 0.511 318 F N -0.250 119.624 119.950 -0.127 0.000 2.654 318 F HA 0.324 4.844 4.527 -0.012 0.000 0.303 318 F C 1.153 176.957 175.800 0.006 0.000 1.099 318 F CA -0.606 57.348 58.000 -0.075 0.000 1.270 318 F CB 0.259 39.160 39.000 -0.165 0.000 1.024 318 F HN -0.051 nan 8.300 nan 0.000 0.548 319 R N 1.910 122.517 120.500 0.178 0.000 3.266 319 R HA -0.247 4.087 4.340 -0.011 0.000 0.245 319 R C -0.887 175.513 176.300 0.168 0.000 0.941 319 R CA 0.592 56.876 56.100 0.307 0.000 0.638 319 R CB -1.318 29.185 30.300 0.338 0.000 1.019 319 R HN 0.354 nan 8.270 nan 0.000 0.462 320 D N -0.995 119.258 120.400 -0.245 0.000 2.585 320 D HA 0.181 4.815 4.640 -0.011 0.000 0.254 320 D C -1.200 174.614 176.300 -0.811 0.000 1.067 320 D CA -0.659 53.193 54.000 -0.247 0.000 1.090 320 D CB 1.220 42.130 40.800 0.184 0.000 1.408 320 D HN 0.150 nan 8.370 nan 0.000 0.554 321 D N -0.044 120.214 120.400 -0.237 0.000 2.371 321 D HA 0.254 4.887 4.640 -0.011 0.000 0.256 321 D C 0.609 176.941 176.300 0.053 0.000 1.193 321 D CA -0.084 53.856 54.000 -0.100 0.000 0.881 321 D CB 1.324 42.191 40.800 0.112 0.000 1.143 321 D HN 0.371 nan 8.370 nan 0.000 0.473 322 A N 3.502 126.316 122.820 -0.010 0.000 2.076 322 A HA -0.173 4.141 4.320 -0.011 0.000 0.220 322 A C 2.299 179.999 177.584 0.193 0.000 1.160 322 A CA 0.882 52.980 52.037 0.101 0.000 0.653 322 A CB -0.527 18.474 19.000 0.003 0.000 0.801 322 A HN 0.776 nan 8.150 nan 0.000 0.455 323 c N -0.793 117.879 118.600 0.120 0.000 2.449 323 c HA 0.078 4.641 4.570 -0.011 0.000 0.283 323 c C 1.973 176.098 174.090 0.058 0.000 1.453 323 c CA 0.468 56.849 56.329 0.087 0.000 1.779 323 c CB -1.507 41.025 42.510 0.037 0.000 1.779 323 c HN 0.601 nan 8.230 nan 0.000 0.546 324 L N -1.378 119.859 121.223 0.022 0.000 2.611 324 L HA 0.199 4.532 4.340 -0.011 0.000 0.229 324 L C -0.261 176.321 176.870 -0.480 0.000 1.137 324 L CA 0.355 55.052 54.840 -0.239 0.000 0.901 324 L CB -0.384 41.441 42.059 -0.390 0.000 1.098 324 L HN 0.369 nan 8.230 nan 0.000 0.456 325 Y N -1.772 118.561 120.300 0.055 0.000 2.576 325 Y HA 0.534 5.077 4.550 -0.011 0.000 0.346 325 Y C 0.164 176.095 175.900 0.051 0.000 1.018 325 Y CA -0.840 57.281 58.100 0.034 0.000 1.050 325 Y CB 2.061 40.532 38.460 0.019 0.000 1.280 325 Y HN -0.272 nan 8.280 nan 0.000 0.474 326 S N 1.776 117.571 115.700 0.159 0.000 2.548 326 S HA 0.335 4.799 4.470 -0.011 0.000 0.286 326 S C -2.356 172.283 174.600 0.064 0.000 1.098 326 S CA -1.338 56.897 58.200 0.058 0.000 0.930 326 S CB 2.031 65.186 63.200 -0.076 0.000 1.070 326 S HN 0.462 nan 8.310 nan 0.000 0.480 327 P HA 0.098 nan 4.420 nan 0.000 0.242 327 P C 1.047 178.373 177.300 0.043 0.000 1.197 327 P CA 0.279 63.391 63.100 0.020 0.000 0.765 327 P CB -0.203 31.501 31.700 0.006 0.000 0.936 328 A N 1.840 124.704 122.820 0.073 0.000 1.915 328 A HA -0.267 4.047 4.320 -0.011 0.000 0.220 328 A C 2.392 180.019 177.584 0.072 0.000 1.198 328 A CA 2.879 54.957 52.037 0.068 0.000 0.647 328 A CB -1.655 17.399 19.000 0.092 0.000 0.825 328 A HN 0.428 nan 8.150 nan 0.000 0.456 329 S N -0.343 115.425 115.700 0.112 0.000 2.515 329 S HA 0.411 4.875 4.470 -0.011 0.000 0.231 329 S C 0.956 175.618 174.600 0.103 0.000 0.987 329 S CA 0.425 58.701 58.200 0.126 0.000 0.936 329 S CB -0.779 62.550 63.200 0.215 0.000 0.766 329 S HN 1.091 nan 8.310 nan 0.000 0.528 330 A N 3.102 125.963 122.820 0.068 0.000 2.491 330 A HA 0.463 4.777 4.320 -0.011 0.000 0.261 330 A C -1.081 176.525 177.584 0.037 0.000 1.101 330 A CA -1.267 50.797 52.037 0.045 0.000 0.772 330 A CB 0.168 19.177 19.000 0.016 0.000 1.043 330 A HN 0.323 nan 8.150 nan 0.000 0.501 331 P HA -0.009 nan 4.420 nan 0.000 0.224 331 P C 0.421 177.732 177.300 0.019 0.000 1.157 331 P CA 0.968 64.085 63.100 0.028 0.000 0.799 331 P CB 0.253 31.971 31.700 0.029 0.000 0.809 332 E N -0.869 119.341 120.200 0.016 0.000 2.476 332 E HA 0.082 4.426 4.350 -0.011 0.000 0.191 332 E C 0.003 176.608 176.600 0.009 0.000 1.064 332 E CA 0.111 56.517 56.400 0.011 0.000 0.866 332 E CB -0.230 29.474 29.700 0.007 0.000 0.952 332 E HN 0.062 nan 8.360 nan 0.000 0.492 333 V N 1.547 121.467 119.914 0.010 0.000 2.459 333 V HA 0.278 4.392 4.120 -0.011 0.000 0.295 333 V C 0.175 176.274 176.094 0.008 0.000 1.029 333 V CA -0.878 61.427 62.300 0.009 0.000 0.874 333 V CB 1.657 33.485 31.823 0.008 0.000 0.985 333 V HN 0.116 nan 8.190 nan 0.000 0.438 334 I N 4.002 124.577 120.570 0.008 0.000 2.483 334 I HA 0.105 4.269 4.170 -0.011 0.000 0.291 334 I C 0.460 176.573 176.117 -0.006 0.000 1.112 334 I CA 0.702 62.005 61.300 0.005 0.000 1.350 334 I CB 0.265 38.273 38.000 0.014 0.000 1.419 334 I HN 0.581 nan 8.210 nan 0.000 0.523 335 T N 6.429 120.969 114.554 -0.023 0.000 2.743 335 T HA 0.412 4.756 4.350 -0.011 0.000 0.292 335 T C -0.049 174.592 174.700 -0.097 0.000 0.972 335 T CA -0.445 61.628 62.100 -0.045 0.000 0.967 335 T CB 1.168 70.013 68.868 -0.039 0.000 0.926 335 T HN 0.169 nan 8.240 nan 0.000 0.459 336 V N 3.183 123.039 119.914 -0.096 0.000 2.417 336 V HA 0.738 4.851 4.120 -0.011 0.000 0.291 336 V C 0.820 176.799 176.094 -0.191 0.000 1.024 336 V CA -0.789 61.431 62.300 -0.133 0.000 0.861 336 V CB 1.632 33.430 31.823 -0.041 0.000 0.985 336 V HN 0.973 nan 8.190 nan 0.000 0.436 337 G N 2.643 111.201 108.800 -0.402 0.000 2.511 337 G HA2 0.733 4.686 3.960 -0.011 0.000 0.316 337 G HA3 0.733 4.686 3.960 -0.011 0.000 0.316 337 G C -0.615 174.313 174.900 0.047 0.000 1.210 337 G CA -0.342 44.549 45.100 -0.347 0.000 0.969 337 G HN 1.097 nan 8.290 nan 0.000 0.492 338 A N 0.113 123.083 122.820 0.250 0.000 2.331 338 A HA 0.824 5.137 4.320 -0.011 0.000 0.320 338 A C 0.303 178.020 177.584 0.221 0.000 1.138 338 A CA -0.297 51.869 52.037 0.215 0.000 0.790 338 A CB 1.186 20.254 19.000 0.113 0.000 1.206 338 A HN 1.232 nan 8.150 nan 0.000 0.470 339 T N -0.099 114.553 114.554 0.164 0.000 2.942 339 T HA 0.669 5.012 4.350 -0.011 0.000 0.289 339 T C 0.050 174.812 174.700 0.104 0.000 1.044 339 T CA -0.770 61.356 62.100 0.042 0.000 1.023 339 T CB 1.240 70.117 68.868 0.014 0.000 1.123 339 T HN 0.776 nan 8.240 nan 0.000 0.512 340 N N 0.098 118.776 118.700 -0.036 0.000 2.681 340 N HA 0.549 5.282 4.740 -0.011 0.000 0.311 340 N C 1.334 176.543 175.510 -0.502 0.000 1.303 340 N CA -0.560 52.401 53.050 -0.148 0.000 0.926 340 N CB -0.160 38.195 38.487 -0.220 0.000 1.136 340 N HN 0.725 nan 8.380 nan 0.000 0.592 341 A N -1.517 120.648 122.820 -1.093 0.000 2.178 341 A HA -0.109 4.204 4.320 -0.011 0.000 0.218 341 A C 1.236 178.517 177.584 -0.506 0.000 1.157 341 A CA 1.126 52.395 52.037 -1.281 0.000 0.689 341 A CB -0.691 17.518 19.000 -1.317 0.000 0.787 341 A HN 0.635 nan 8.150 nan 0.000 0.465 342 Q N -0.527 119.061 119.800 -0.353 0.000 2.319 342 Q HA 0.133 4.467 4.340 -0.011 0.000 0.202 342 Q C -0.317 175.584 176.000 -0.164 0.000 0.896 342 Q CA 0.363 56.037 55.803 -0.215 0.000 0.942 342 Q CB 0.365 28.989 28.738 -0.190 0.000 1.083 342 Q HN 0.514 nan 8.270 nan 0.000 0.510 343 D N -0.250 120.060 120.400 -0.150 0.000 3.041 343 D HA -0.145 4.489 4.640 -0.011 0.000 0.220 343 D C -0.556 175.628 176.300 -0.194 0.000 1.157 343 D CA 0.796 54.733 54.000 -0.106 0.000 0.876 343 D CB -0.448 40.312 40.800 -0.066 0.000 1.107 343 D HN 0.240 nan 8.370 nan 0.000 0.422 344 Q N -0.574 119.075 119.800 -0.252 0.000 2.215 344 Q HA 0.522 4.855 4.340 -0.011 0.000 0.256 344 Q C -2.325 173.373 176.000 -0.505 0.000 0.972 344 Q CA -1.860 53.711 55.803 -0.388 0.000 0.889 344 Q CB 0.720 29.250 28.738 -0.347 0.000 1.281 344 Q HN -0.011 nan 8.270 nan 0.000 0.456 345 P HA 0.002 nan 4.420 nan 0.000 0.268 345 P C -0.458 176.392 177.300 -0.750 0.000 1.204 345 P CA -0.073 62.461 63.100 -0.943 0.000 0.768 345 P CB 0.426 31.005 31.700 -1.868 0.000 0.842 346 V N 4.295 124.016 119.914 -0.320 0.000 2.529 346 V HA 0.021 4.135 4.120 -0.011 0.000 0.292 346 V C 0.750 176.848 176.094 0.008 0.000 1.028 346 V CA 0.823 63.051 62.300 -0.120 0.000 1.074 346 V CB -0.070 31.749 31.823 -0.006 0.000 0.958 346 V HN 0.530 nan 8.190 nan 0.000 0.481 347 T N 7.380 121.987 114.554 0.088 0.000 2.832 347 T HA 0.396 4.739 4.350 -0.011 0.000 0.313 347 T C 0.930 175.706 174.700 0.126 0.000 1.035 347 T CA -0.267 61.972 62.100 0.232 0.000 0.950 347 T CB 0.615 69.650 68.868 0.278 0.000 0.984 347 T HN 0.440 nan 8.240 nan 0.000 0.486 348 L N 2.151 123.443 121.223 0.115 0.000 2.509 348 L HA 0.357 4.690 4.340 -0.011 0.000 0.222 348 L C 1.723 178.621 176.870 0.047 0.000 1.123 348 L CA 0.312 55.185 54.840 0.055 0.000 0.856 348 L CB -0.010 42.061 42.059 0.019 0.000 0.985 348 L HN 0.867 nan 8.230 nan 0.000 0.456 349 G N -1.011 107.830 108.800 0.067 0.000 2.445 349 G HA2 -0.112 3.841 3.960 -0.011 0.000 0.104 349 G HA3 -0.112 3.841 3.960 -0.011 0.000 0.104 349 G C 0.593 175.530 174.900 0.062 0.000 0.958 349 G CA 0.337 45.468 45.100 0.053 0.000 1.324 349 G HN -0.022 nan 8.290 nan 0.000 0.549 350 T N 0.635 115.224 114.554 0.058 0.000 3.107 350 T HA 0.592 4.935 4.350 -0.011 0.000 0.249 350 T C 1.112 175.861 174.700 0.082 0.000 1.096 350 T CA 0.456 62.590 62.100 0.058 0.000 1.012 350 T CB -0.015 68.883 68.868 0.051 0.000 0.977 350 T HN 0.308 nan 8.240 nan 0.000 0.527 351 L N -0.394 120.886 121.223 0.096 0.000 2.535 351 L HA 0.897 5.231 4.340 -0.011 0.000 0.259 351 L C 0.842 177.818 176.870 0.177 0.000 1.263 351 L CA -0.962 53.951 54.840 0.121 0.000 1.282 351 L CB 0.809 42.907 42.059 0.066 0.000 1.901 351 L HN 0.335 nan 8.230 nan 0.000 0.572 352 G N -0.919 107.981 108.800 0.166 0.000 2.350 352 G HA2 0.086 4.040 3.960 -0.011 0.000 0.282 352 G HA3 0.086 4.040 3.960 -0.011 0.000 0.282 352 G C -1.056 173.988 174.900 0.240 0.000 1.314 352 G CA -0.322 44.918 45.100 0.233 0.000 0.915 352 G HN 0.499 nan 8.290 nan 0.000 0.499 353 T N 0.623 115.337 114.554 0.266 0.000 2.946 353 T HA 0.339 4.683 4.350 -0.011 0.000 0.311 353 T C 0.848 175.752 174.700 0.340 0.000 1.063 353 T CA 0.221 62.465 62.100 0.240 0.000 1.139 353 T CB -0.247 68.781 68.868 0.267 0.000 0.994 353 T HN 0.546 nan 8.240 nan 0.000 0.547 354 N N 2.228 120.988 118.700 0.100 0.000 2.354 354 N HA 0.529 5.262 4.740 -0.011 0.000 0.246 354 N C -0.315 175.233 175.510 0.063 0.000 1.285 354 N CA -0.230 52.745 53.050 -0.124 0.000 0.925 354 N CB 0.303 38.657 38.487 -0.221 0.000 1.174 354 N HN 0.646 nan 8.380 nan 0.000 0.478 355 F N -3.024 117.051 119.950 0.209 0.000 2.894 355 F HA 0.870 5.390 4.527 -0.010 0.000 0.332 355 F C 0.582 176.390 175.800 0.013 0.000 1.192 355 F CA -0.810 57.252 58.000 0.104 0.000 0.980 355 F CB 0.611 39.674 39.000 0.104 0.000 1.448 355 F HN 0.643 nan 8.300 nan 0.000 0.514 356 G N 0.420 109.373 108.800 0.254 0.000 2.525 356 G HA2 -0.038 3.916 3.960 -0.011 0.000 0.685 356 G HA3 -0.038 3.916 3.960 -0.011 0.000 0.685 356 G C 0.050 174.988 174.900 0.063 0.000 1.290 356 G CA -0.371 44.833 45.100 0.173 0.000 0.915 356 G HN 1.242 nan 8.290 nan 0.000 0.548 357 R N -1.293 119.241 120.500 0.057 0.000 2.193 357 R HA 0.005 4.339 4.340 -0.011 0.000 0.229 357 R C 2.130 178.444 176.300 0.024 0.000 1.110 357 R CA 2.070 58.191 56.100 0.034 0.000 0.988 357 R CB -0.742 29.578 30.300 0.034 0.000 0.871 357 R HN 0.440 nan 8.270 nan 0.000 0.458 358 c N 1.022 119.638 118.600 0.027 0.000 2.481 358 c HA 0.196 4.759 4.570 -0.011 0.000 0.275 358 c C 0.937 175.019 174.090 -0.013 0.000 1.419 358 c CA -0.434 55.907 56.329 0.019 0.000 1.773 358 c CB -0.382 42.153 42.510 0.041 0.000 1.862 358 c HN 0.210 nan 8.230 nan 0.000 0.530 359 V N 2.074 121.962 119.914 -0.043 0.000 2.530 359 V HA 0.099 4.213 4.120 -0.011 0.000 0.282 359 V C 0.707 176.744 176.094 -0.095 0.000 1.048 359 V CA 0.599 62.824 62.300 -0.126 0.000 0.997 359 V CB 1.084 32.758 31.823 -0.248 0.000 0.987 359 V HN 0.419 nan 8.190 nan 0.000 0.477 360 D N 3.158 123.498 120.400 -0.100 0.000 2.269 360 D HA 0.212 4.846 4.640 -0.011 0.000 0.220 360 D C 0.333 176.618 176.300 -0.025 0.000 0.962 360 D CA 0.897 54.873 54.000 -0.040 0.000 0.884 360 D CB 0.874 41.662 40.800 -0.020 0.000 1.023 360 D HN 0.538 nan 8.370 nan 0.000 0.484 361 L N -3.486 117.688 121.223 -0.083 0.000 2.765 361 L HA 0.545 4.879 4.340 -0.011 0.000 0.263 361 L C -1.562 175.225 176.870 -0.138 0.000 1.068 361 L CA -0.989 53.853 54.840 0.003 0.000 0.903 361 L CB 1.550 43.652 42.059 0.072 0.000 1.512 361 L HN -0.315 nan 8.230 nan 0.000 0.404 362 F N 0.406 120.386 119.950 0.051 0.000 2.541 362 F HA 0.950 5.471 4.527 -0.010 0.000 0.331 362 F C 0.496 176.310 175.800 0.023 0.000 1.057 362 F CA -0.112 57.915 58.000 0.045 0.000 0.975 362 F CB 2.174 41.209 39.000 0.059 0.000 1.246 362 F HN 0.849 nan 8.300 nan 0.000 0.484 363 A N 1.237 124.170 122.820 0.189 0.000 2.612 363 A HA 0.707 5.020 4.320 -0.011 0.000 0.293 363 A C -3.044 174.508 177.584 -0.053 0.000 1.075 363 A CA -1.890 50.170 52.037 0.038 0.000 0.680 363 A CB 1.195 20.198 19.000 0.005 0.000 1.279 363 A HN 0.378 nan 8.150 nan 0.000 0.411 364 P HA 0.227 nan 4.420 nan 0.000 0.260 364 P C 0.687 177.849 177.300 -0.229 0.000 1.172 364 P CA 1.312 64.233 63.100 -0.297 0.000 0.760 364 P CB 0.509 31.665 31.700 -0.907 0.000 0.773 365 G N 2.127 110.977 108.800 0.084 0.000 5.432 365 G HA2 0.105 4.059 3.960 -0.011 0.000 0.221 365 G HA3 0.105 4.059 3.960 -0.011 0.000 0.221 365 G C -0.520 174.484 174.900 0.173 0.000 0.809 365 G CA -0.028 45.144 45.100 0.119 0.000 0.700 365 G HN 0.472 nan 8.290 nan 0.000 0.367 366 E N 1.063 121.442 120.200 0.298 0.000 2.292 366 E HA 0.392 4.736 4.350 -0.011 0.000 0.272 366 E C -0.875 175.966 176.600 0.402 0.000 0.881 366 E CA -0.672 55.879 56.400 0.252 0.000 0.754 366 E CB 1.387 31.170 29.700 0.139 0.000 1.201 366 E HN 0.043 nan 8.360 nan 0.000 0.425 367 D N 2.581 123.143 120.400 0.269 0.000 2.697 367 D HA -0.169 4.465 4.640 -0.011 0.000 0.238 367 D C -0.365 176.167 176.300 0.387 0.000 1.152 367 D CA 0.774 54.957 54.000 0.305 0.000 0.666 367 D CB -0.865 40.101 40.800 0.277 0.000 1.037 367 D HN 0.315 nan 8.370 nan 0.000 0.423 368 I N 1.127 121.865 120.570 0.280 0.000 2.301 368 I HA 0.223 4.386 4.170 -0.011 0.000 0.292 368 I C 1.305 177.591 176.117 0.283 0.000 1.046 368 I CA -0.723 60.712 61.300 0.225 0.000 1.282 368 I CB 0.346 38.505 38.000 0.265 0.000 1.409 368 I HN 0.006 nan 8.210 nan 0.000 0.484 369 I N 6.023 126.699 120.570 0.177 0.000 2.452 369 I HA 0.442 4.606 4.170 -0.011 0.000 0.287 369 I C 0.902 177.094 176.117 0.125 0.000 1.079 369 I CA 0.351 61.773 61.300 0.204 0.000 1.387 369 I CB 0.785 38.862 38.000 0.127 0.000 1.404 369 I HN 0.706 nan 8.210 nan 0.000 0.522 370 G N 3.887 112.764 108.800 0.128 0.000 2.684 370 G HA2 0.647 4.601 3.960 -0.011 0.000 0.290 370 G HA3 0.647 4.601 3.960 -0.011 0.000 0.290 370 G C -1.130 173.669 174.900 -0.169 0.000 1.425 370 G CA -0.776 44.164 45.100 -0.266 0.000 0.822 370 G HN 0.768 nan 8.290 nan 0.000 0.482 371 A N 0.213 122.756 122.820 -0.460 0.000 2.567 371 A HA 0.484 4.798 4.320 -0.011 0.000 0.240 371 A C 0.873 178.163 177.584 -0.491 0.000 1.053 371 A CA 1.060 52.583 52.037 -0.856 0.000 0.755 371 A CB 0.120 18.382 19.000 -1.231 0.000 0.978 371 A HN 1.541 nan 8.150 nan 0.000 0.507 372 S N 1.121 116.590 115.700 -0.386 0.000 2.489 372 S HA 0.404 4.868 4.470 -0.011 0.000 0.291 372 S C 1.158 175.719 174.600 -0.065 0.000 1.151 372 S CA -0.052 58.078 58.200 -0.117 0.000 1.082 372 S CB 0.871 64.067 63.200 -0.006 0.000 1.019 372 S HN 1.414 nan 8.310 nan 0.000 0.492 373 S N 3.719 119.395 115.700 -0.039 0.000 2.701 373 S HA 0.168 4.631 4.470 -0.011 0.000 0.220 373 S C 1.497 176.113 174.600 0.028 0.000 0.954 373 S CA 0.198 58.406 58.200 0.012 0.000 0.936 373 S CB -0.218 62.980 63.200 -0.004 0.000 0.777 373 S HN 0.785 nan 8.310 nan 0.000 0.518 374 A N 0.965 123.800 122.820 0.026 0.000 1.897 374 A HA 0.261 4.575 4.320 -0.011 0.000 0.215 374 A C 1.374 178.972 177.584 0.024 0.000 1.181 374 A CA 0.865 52.915 52.037 0.022 0.000 0.620 374 A CB -0.903 18.110 19.000 0.022 0.000 0.821 374 A HN 1.133 nan 8.150 nan 0.000 0.443 375 C N -3.331 115.988 119.300 0.031 0.000 3.291 375 C HA 0.701 5.155 4.460 -0.011 0.000 0.316 375 C C 1.764 176.715 174.990 -0.064 0.000 1.391 375 C CA 0.078 59.093 59.018 -0.005 0.000 1.394 375 C CB 0.897 28.633 27.740 -0.007 0.000 1.744 375 C HN 0.714 nan 8.230 nan 0.000 0.461 376 S N 0.228 115.836 115.700 -0.153 0.000 2.419 376 S HA -0.102 4.362 4.470 -0.011 0.000 0.233 376 S C 0.987 175.128 174.600 -0.765 0.000 1.016 376 S CA 1.869 59.841 58.200 -0.380 0.000 0.974 376 S CB -0.980 62.085 63.200 -0.225 0.000 0.786 376 S HN 1.621 nan 8.310 nan 0.000 0.492 377 T N -1.548 112.789 114.554 -0.362 0.000 3.293 377 T HA 0.505 4.849 4.350 -0.011 0.000 0.276 377 T C 0.070 174.784 174.700 0.023 0.000 1.003 377 T CA -0.649 61.331 62.100 -0.199 0.000 0.916 377 T CB -0.989 67.865 68.868 -0.023 0.000 1.134 377 T HN 0.302 nan 8.240 nan 0.000 0.530 378 C N 1.460 120.752 119.300 -0.013 0.000 2.365 378 C HA 0.801 5.255 4.460 -0.011 0.000 0.351 378 C C -0.406 174.552 174.990 -0.053 0.000 1.240 378 C CA -0.727 58.356 59.018 0.107 0.000 2.062 378 C CB -0.260 27.530 27.740 0.085 0.000 2.387 378 C HN 0.632 nan 8.230 nan 0.000 0.537 379 F N 1.463 121.484 119.950 0.117 0.000 2.577 379 F HA 0.771 5.292 4.527 -0.011 0.000 0.318 379 F C 0.158 176.005 175.800 0.080 0.000 1.065 379 F CA -0.588 57.468 58.000 0.092 0.000 0.929 379 F CB 1.572 40.616 39.000 0.073 0.000 1.237 379 F HN 0.318 nan 8.300 nan 0.000 0.468 380 V N 0.734 120.805 119.914 0.262 0.000 3.188 380 V HA 0.605 4.718 4.120 -0.011 0.000 0.305 380 V C -1.317 174.904 176.094 0.211 0.000 1.232 380 V CA -0.495 61.910 62.300 0.175 0.000 1.043 380 V CB 2.561 34.431 31.823 0.078 0.000 1.068 380 V HN 0.691 nan 8.190 nan 0.000 0.439 381 S N 2.794 118.567 115.700 0.121 0.000 2.437 381 S HA 0.693 5.157 4.470 -0.011 0.000 0.305 381 S C -0.807 173.783 174.600 -0.016 0.000 1.109 381 S CA -0.418 57.854 58.200 0.120 0.000 1.099 381 S CB 0.913 64.183 63.200 0.118 0.000 1.004 381 S HN 0.726 nan 8.310 nan 0.000 0.475 382 Q N 1.824 121.571 119.800 -0.089 0.000 2.423 382 Q HA 0.613 4.946 4.340 -0.011 0.000 0.278 382 Q C -1.329 174.649 176.000 -0.038 0.000 1.097 382 Q CA -0.824 54.850 55.803 -0.215 0.000 0.809 382 Q CB 2.417 30.757 28.738 -0.663 0.000 1.391 382 Q HN 0.637 nan 8.270 nan 0.000 0.428 383 S N -0.320 115.366 115.700 -0.023 0.000 2.568 383 S HA 0.989 5.453 4.470 -0.011 0.000 0.293 383 S C -0.590 174.021 174.600 0.018 0.000 1.089 383 S CA -0.522 57.702 58.200 0.040 0.000 0.945 383 S CB 1.989 65.218 63.200 0.047 0.000 1.077 383 S HN 0.904 nan 8.310 nan 0.000 0.485 384 G N 0.372 109.197 108.800 0.042 0.000 2.350 384 G HA2 0.272 4.226 3.960 -0.011 0.000 0.304 384 G HA3 0.272 4.226 3.960 -0.011 0.000 0.304 384 G C 0.304 175.225 174.900 0.035 0.000 1.421 384 G CA -0.048 45.061 45.100 0.016 0.000 0.934 384 G HN 0.808 nan 8.290 nan 0.000 0.632 385 T N -1.677 112.881 114.554 0.006 0.000 2.962 385 T HA -0.016 4.328 4.350 -0.011 0.000 0.270 385 T C 2.369 177.087 174.700 0.029 0.000 1.088 385 T CA 2.337 64.444 62.100 0.013 0.000 1.127 385 T CB -0.178 68.676 68.868 -0.023 0.000 0.883 385 T HN 0.550 nan 8.240 nan 0.000 0.493 386 S N 1.954 117.673 115.700 0.032 0.000 2.359 386 S HA -0.210 4.253 4.470 -0.011 0.000 0.222 386 S C 2.247 176.900 174.600 0.088 0.000 1.038 386 S CA 1.710 59.943 58.200 0.054 0.000 1.051 386 S CB -0.523 62.712 63.200 0.058 0.000 0.944 386 S HN 0.511 nan 8.310 nan 0.000 0.433 387 Q N 0.946 120.817 119.800 0.119 0.000 2.135 387 Q HA -0.007 4.327 4.340 -0.011 0.000 0.204 387 Q C 2.303 178.458 176.000 0.257 0.000 0.981 387 Q CA 1.584 57.500 55.803 0.188 0.000 0.856 387 Q CB -0.647 28.223 28.738 0.219 0.000 0.902 387 Q HN 0.574 nan 8.270 nan 0.000 0.425 388 A N 0.461 123.376 122.820 0.159 0.000 1.877 388 A HA -0.145 4.168 4.320 -0.011 0.000 0.216 388 A C 2.270 179.933 177.584 0.132 0.000 1.186 388 A CA 1.894 54.004 52.037 0.120 0.000 0.620 388 A CB -1.145 17.892 19.000 0.062 0.000 0.822 388 A HN 0.402 nan 8.150 nan 0.000 0.443 389 A N -0.105 122.766 122.820 0.085 0.000 1.883 389 A HA 0.109 4.422 4.320 -0.011 0.000 0.217 389 A C 2.524 180.147 177.584 0.065 0.000 1.186 389 A CA 2.327 54.400 52.037 0.058 0.000 0.624 389 A CB -1.170 17.852 19.000 0.036 0.000 0.822 389 A HN 1.218 nan 8.150 nan 0.000 0.444 390 A N -1.041 121.816 122.820 0.062 0.000 2.032 390 A HA -0.222 4.092 4.320 -0.011 0.000 0.221 390 A C 1.896 179.452 177.584 -0.047 0.000 1.165 390 A CA 2.151 54.187 52.037 -0.002 0.000 0.645 390 A CB -0.861 18.119 19.000 -0.032 0.000 0.807 390 A HN 0.718 nan 8.150 nan 0.000 0.453 391 H N -1.329 117.727 119.070 -0.023 0.000 2.326 391 H HA -0.028 4.522 4.556 -0.010 0.000 0.301 391 H C 2.074 177.390 175.328 -0.020 0.000 1.081 391 H CA 1.778 57.805 56.048 -0.035 0.000 1.334 391 H CB -0.028 29.708 29.762 -0.043 0.000 1.385 391 H HN 0.250 nan 8.280 nan 0.000 0.504 392 V N 0.421 120.406 119.914 0.118 0.000 2.548 392 V HA -0.188 3.925 4.120 -0.011 0.000 0.249 392 V C 2.481 178.598 176.094 0.039 0.000 1.055 392 V CA 1.394 63.736 62.300 0.070 0.000 1.065 392 V CB -0.849 31.010 31.823 0.059 0.000 0.681 392 V HN 0.551 nan 8.190 nan 0.000 0.462 393 A N 0.688 123.523 122.820 0.025 0.000 1.933 393 A HA -0.064 4.250 4.320 -0.011 0.000 0.218 393 A C 2.398 179.978 177.584 -0.008 0.000 1.175 393 A CA 1.844 53.887 52.037 0.010 0.000 0.628 393 A CB -1.055 17.948 19.000 0.005 0.000 0.814 393 A HN 0.510 nan 8.150 nan 0.000 0.444 394 G N 0.092 108.876 108.800 -0.028 0.000 2.404 394 G HA2 -0.162 3.791 3.960 -0.011 0.000 0.215 394 G HA3 -0.162 3.791 3.960 -0.011 0.000 0.215 394 G C 1.522 176.407 174.900 -0.025 0.000 1.174 394 G CA 1.107 46.179 45.100 -0.047 0.000 0.780 394 G HN 0.474 nan 8.290 nan 0.000 0.537 395 I N 1.416 121.984 120.570 -0.003 0.000 2.179 395 I HA -0.148 4.016 4.170 -0.011 0.000 0.242 395 I C 3.312 179.434 176.117 0.008 0.000 1.088 395 I CA 0.925 62.228 61.300 0.004 0.000 1.357 395 I CB -0.261 37.757 38.000 0.030 0.000 1.051 395 I HN 0.235 nan 8.210 nan 0.000 0.409 396 A N 0.909 123.741 122.820 0.020 0.000 1.908 396 A HA -0.223 4.090 4.320 -0.011 0.000 0.218 396 A C 2.550 180.141 177.584 0.011 0.000 1.181 396 A CA 2.114 54.165 52.037 0.023 0.000 0.627 396 A CB -0.900 18.116 19.000 0.028 0.000 0.818 396 A HN 0.447 nan 8.150 nan 0.000 0.445 397 A N -0.865 121.955 122.820 0.001 0.000 1.902 397 A HA -0.116 4.198 4.320 -0.011 0.000 0.217 397 A C 2.221 179.797 177.584 -0.013 0.000 1.181 397 A CA 1.915 53.947 52.037 -0.007 0.000 0.623 397 A CB -0.501 18.488 19.000 -0.018 0.000 0.818 397 A HN 0.453 nan 8.150 nan 0.000 0.443 398 M N -1.034 118.554 119.600 -0.020 0.000 2.080 398 M HA -0.164 4.310 4.480 -0.011 0.000 0.260 398 M C 2.387 178.673 176.300 -0.024 0.000 1.068 398 M CA 1.709 56.992 55.300 -0.028 0.000 1.109 398 M CB -1.129 31.447 32.600 -0.040 0.000 1.342 398 M HN 0.463 nan 8.290 nan 0.000 0.405 399 M N -0.235 119.355 119.600 -0.016 0.000 2.086 399 M HA -0.203 4.271 4.480 -0.011 0.000 0.261 399 M C 2.147 178.451 176.300 0.006 0.000 1.067 399 M CA 1.486 56.783 55.300 -0.004 0.000 1.116 399 M CB -0.475 32.137 32.600 0.020 0.000 1.348 399 M HN 0.205 nan 8.290 nan 0.000 0.407 400 L N -0.968 120.260 121.223 0.008 0.000 2.275 400 L HA -0.137 4.196 4.340 -0.011 0.000 0.215 400 L C 2.464 179.336 176.870 0.004 0.000 1.119 400 L CA 0.542 55.388 54.840 0.010 0.000 0.790 400 L CB -0.420 41.647 42.059 0.013 0.000 0.919 400 L HN 0.246 nan 8.230 nan 0.000 0.443 401 S N -0.078 115.620 115.700 -0.004 0.000 2.357 401 S HA -0.109 4.354 4.470 -0.011 0.000 0.221 401 S C 2.230 176.827 174.600 -0.005 0.000 1.031 401 S CA 1.151 59.346 58.200 -0.007 0.000 0.982 401 S CB -0.144 63.048 63.200 -0.013 0.000 0.853 401 S HN 0.497 nan 8.310 nan 0.000 0.458 402 A N 0.864 123.680 122.820 -0.007 0.000 1.933 402 A HA -0.045 4.269 4.320 -0.011 0.000 0.218 402 A C 0.782 178.368 177.584 0.003 0.000 1.175 402 A CA 1.101 53.135 52.037 -0.005 0.000 0.628 402 A CB -0.080 18.913 19.000 -0.011 0.000 0.814 402 A HN 0.527 nan 8.150 nan 0.000 0.444 403 E N -1.310 118.895 120.200 0.008 0.000 2.580 403 E HA 0.239 4.582 4.350 -0.011 0.000 0.248 403 E C -2.380 174.228 176.600 0.013 0.000 1.018 403 E CA -1.693 54.715 56.400 0.013 0.000 0.775 403 E CB 1.678 31.391 29.700 0.022 0.000 1.378 403 E HN 0.156 nan 8.360 nan 0.000 0.401 404 P HA -0.120 nan 4.420 nan 0.000 0.226 404 P C 0.644 177.951 177.300 0.011 0.000 1.153 404 P CA 0.821 63.927 63.100 0.010 0.000 0.777 404 P CB 0.371 32.075 31.700 0.007 0.000 0.794 405 E N -0.797 119.410 120.200 0.011 0.000 2.489 405 E HA 0.068 4.412 4.350 -0.011 0.000 0.193 405 E C 0.277 176.884 176.600 0.012 0.000 1.057 405 E CA -0.240 56.167 56.400 0.010 0.000 0.866 405 E CB -0.204 29.502 29.700 0.009 0.000 0.916 405 E HN 0.300 nan 8.360 nan 0.000 0.500 406 L N 2.205 123.438 121.223 0.017 0.000 2.499 406 L HA 0.000 4.333 4.340 -0.011 0.000 0.273 406 L C 1.106 177.986 176.870 0.017 0.000 1.195 406 L CA -0.006 54.846 54.840 0.020 0.000 0.882 406 L CB 0.437 42.513 42.059 0.028 0.000 1.133 406 L HN 0.087 nan 8.230 nan 0.000 0.483 407 T N 0.245 114.808 114.554 0.015 0.000 2.828 407 T HA 0.113 4.456 4.350 -0.011 0.000 0.290 407 T C 0.989 175.699 174.700 0.017 0.000 1.019 407 T CA -0.764 61.344 62.100 0.013 0.000 1.031 407 T CB 1.077 69.950 68.868 0.009 0.000 1.001 407 T HN 0.475 nan 8.240 nan 0.000 0.531 408 L N 1.829 123.060 121.223 0.014 0.000 2.012 408 L HA 0.067 4.401 4.340 -0.011 0.000 0.210 408 L C 2.803 179.684 176.870 0.019 0.000 1.073 408 L CA 2.478 57.328 54.840 0.017 0.000 0.748 408 L CB -1.556 40.511 42.059 0.013 0.000 0.891 408 L HN 0.945 nan 8.230 nan 0.000 0.431 409 A N -0.863 121.966 122.820 0.014 0.000 1.908 409 A HA -0.256 4.057 4.320 -0.011 0.000 0.218 409 A C 2.179 179.773 177.584 0.016 0.000 1.181 409 A CA 1.997 54.042 52.037 0.013 0.000 0.627 409 A CB -0.678 18.327 19.000 0.008 0.000 0.818 409 A HN 0.626 nan 8.150 nan 0.000 0.445 410 E N -0.798 119.411 120.200 0.016 0.000 2.047 410 E HA -0.157 4.187 4.350 -0.011 0.000 0.191 410 E C 2.005 178.626 176.600 0.036 0.000 0.987 410 E CA 1.160 57.571 56.400 0.018 0.000 0.799 410 E CB -0.265 29.444 29.700 0.016 0.000 0.752 410 E HN 0.569 nan 8.360 nan 0.000 0.449 411 L N 1.257 122.505 121.223 0.042 0.000 2.042 411 L HA -0.205 4.128 4.340 -0.011 0.000 0.210 411 L C 2.486 179.395 176.870 0.066 0.000 1.076 411 L CA 1.628 56.503 54.840 0.059 0.000 0.749 411 L CB -0.137 41.951 42.059 0.047 0.000 0.893 411 L HN -0.038 nan 8.230 nan 0.000 0.432 412 R N -0.503 120.026 120.500 0.048 0.000 2.070 412 R HA -0.248 4.086 4.340 -0.011 0.000 0.233 412 R C 2.310 178.644 176.300 0.056 0.000 1.137 412 R CA 2.003 58.132 56.100 0.048 0.000 0.945 412 R CB -0.297 30.024 30.300 0.034 0.000 0.845 412 R HN 0.694 nan 8.270 nan 0.000 0.430 413 Q N -0.502 119.324 119.800 0.042 0.000 2.291 413 Q HA -0.126 4.208 4.340 -0.011 0.000 0.205 413 Q C 1.829 177.860 176.000 0.051 0.000 0.970 413 Q CA 1.331 57.155 55.803 0.035 0.000 0.876 413 Q CB -0.169 28.571 28.738 0.003 0.000 0.935 413 Q HN 0.124 nan 8.270 nan 0.000 0.455 414 R N 0.278 120.826 120.500 0.080 0.000 2.073 414 R HA 0.139 4.472 4.340 -0.011 0.000 0.229 414 R C 1.943 178.397 176.300 0.256 0.000 1.120 414 R CA 1.105 57.300 56.100 0.158 0.000 0.967 414 R CB -0.272 30.154 30.300 0.209 0.000 0.862 414 R HN 0.354 nan 8.270 nan 0.000 0.436 415 L N -0.125 121.211 121.223 0.188 0.000 2.017 415 L HA -0.180 4.153 4.340 -0.011 0.000 0.208 415 L C 2.170 179.133 176.870 0.155 0.000 1.073 415 L CA 1.379 56.327 54.840 0.179 0.000 0.745 415 L CB -0.381 41.747 42.059 0.116 0.000 0.894 415 L HN 0.225 nan 8.230 nan 0.000 0.432 416 I N -1.024 119.614 120.570 0.112 0.000 2.226 416 I HA -0.338 3.826 4.170 -0.011 0.000 0.245 416 I C 2.582 178.740 176.117 0.068 0.000 1.100 416 I CA 1.380 62.731 61.300 0.087 0.000 1.374 416 I CB -0.464 37.577 38.000 0.069 0.000 1.057 416 I HN 0.306 nan 8.210 nan 0.000 0.413 417 H N 0.643 119.673 119.070 -0.067 0.000 2.387 417 H HA -0.150 4.400 4.556 -0.011 0.000 0.299 417 H C 1.618 176.796 175.328 -0.251 0.000 1.090 417 H CA 1.831 57.750 56.048 -0.216 0.000 1.332 417 H CB -0.002 29.524 29.762 -0.392 0.000 1.386 417 H HN 0.202 nan 8.280 nan 0.000 0.516 418 F N -0.105 119.853 119.950 0.013 0.000 2.765 418 F HA 0.231 4.751 4.527 -0.011 0.000 0.302 418 F C 1.119 176.905 175.800 -0.023 0.000 1.111 418 F CA 0.008 57.990 58.000 -0.030 0.000 1.359 418 F CB 0.020 39.043 39.000 0.040 0.000 1.097 418 F HN -0.097 nan 8.300 nan 0.000 0.577 419 S N 0.700 116.481 115.700 0.134 0.000 2.572 419 S HA 0.453 4.916 4.470 -0.011 0.000 0.279 419 S C 0.472 175.106 174.600 0.055 0.000 1.341 419 S CA -0.617 57.642 58.200 0.098 0.000 1.043 419 S CB 0.711 63.967 63.200 0.094 0.000 0.887 419 S HN 0.222 nan 8.310 nan 0.000 0.516 420 A N 3.544 126.399 122.820 0.060 0.000 2.454 420 A HA 0.319 4.633 4.320 -0.011 0.000 0.260 420 A C 0.235 177.841 177.584 0.036 0.000 1.106 420 A CA -0.186 51.874 52.037 0.039 0.000 0.780 420 A CB 0.084 19.109 19.000 0.041 0.000 1.044 420 A HN 0.737 nan 8.150 nan 0.000 0.498 421 K N 1.820 122.231 120.400 0.019 0.000 2.156 421 K HA 0.375 4.689 4.320 -0.011 0.000 0.254 421 K C -0.976 175.634 176.600 0.017 0.000 0.950 421 K CA -0.860 55.441 56.287 0.022 0.000 0.849 421 K CB 1.063 33.569 32.500 0.010 0.000 1.100 421 K HN 0.684 nan 8.250 nan 0.000 0.434 422 D N 1.255 121.670 120.400 0.024 0.000 2.737 422 D HA -0.136 4.497 4.640 -0.011 0.000 0.238 422 D C -0.011 176.289 176.300 0.001 0.000 1.157 422 D CA 0.545 54.555 54.000 0.017 0.000 0.694 422 D CB -0.958 39.853 40.800 0.017 0.000 1.021 422 D HN 0.286 nan 8.370 nan 0.000 0.420 423 V N -0.177 119.730 119.914 -0.011 0.000 3.426 423 V HA 0.174 4.288 4.120 -0.011 0.000 0.279 423 V C 0.715 176.770 176.094 -0.065 0.000 1.544 423 V CA -0.025 62.259 62.300 -0.028 0.000 1.017 423 V CB 0.635 32.449 31.823 -0.015 0.000 0.821 423 V HN 0.251 nan 8.190 nan 0.000 0.432 424 I N 2.131 122.651 120.570 -0.083 0.000 2.365 424 I HA 0.309 4.473 4.170 -0.011 0.000 0.291 424 I C -0.112 175.933 176.117 -0.120 0.000 1.004 424 I CA -0.204 61.002 61.300 -0.157 0.000 1.311 424 I CB 0.840 38.707 38.000 -0.222 0.000 1.401 424 I HN 0.152 nan 8.210 nan 0.000 0.491 425 N N 6.584 125.186 118.700 -0.164 0.000 2.402 425 N HA -0.005 4.729 4.740 -0.011 0.000 0.252 425 N C 1.098 176.514 175.510 -0.156 0.000 1.118 425 N CA -0.091 52.890 53.050 -0.116 0.000 0.945 425 N CB 0.879 39.309 38.487 -0.095 0.000 1.147 425 N HN 0.582 nan 8.380 nan 0.000 0.495 426 E N 1.739 121.921 120.200 -0.031 0.000 2.472 426 E HA -0.121 4.222 4.350 -0.011 0.000 0.200 426 E C 1.029 177.657 176.600 0.047 0.000 1.046 426 E CA 0.307 56.767 56.400 0.099 0.000 0.871 426 E CB -0.123 29.750 29.700 0.289 0.000 0.806 426 E HN 0.480 nan 8.360 nan 0.000 0.533 427 A N 0.898 123.710 122.820 -0.013 0.000 2.019 427 A HA -0.141 4.173 4.320 -0.011 0.000 0.219 427 A C 1.851 179.408 177.584 -0.046 0.000 1.164 427 A CA 1.105 53.133 52.037 -0.015 0.000 0.644 427 A CB -1.218 17.771 19.000 -0.017 0.000 0.805 427 A HN 0.546 nan 8.150 nan 0.000 0.449 428 W N -0.228 120.866 121.300 -0.343 0.000 2.402 428 W HA 0.038 4.691 4.660 -0.011 0.000 0.286 428 W C -0.153 176.140 176.519 -0.377 0.000 1.221 428 W CA 0.538 57.647 57.345 -0.394 0.000 1.257 428 W CB -0.081 29.051 29.460 -0.548 0.000 1.120 428 W HN 0.159 nan 8.180 nan 0.000 0.551 429 F N 1.528 121.551 119.950 0.121 0.000 2.406 429 F HA 0.288 4.809 4.527 -0.011 0.000 0.327 429 F C -1.467 174.130 175.800 -0.338 0.000 1.153 429 F CA -3.017 54.857 58.000 -0.210 0.000 1.218 429 F CB -1.166 37.748 39.000 -0.144 0.000 1.215 429 F HN -0.392 nan 8.300 nan 0.000 0.570 430 P HA 0.010 nan 4.420 nan 0.000 0.269 430 P C 0.749 178.005 177.300 -0.074 0.000 1.209 430 P CA 0.028 63.017 63.100 -0.185 0.000 0.776 430 P CB 0.579 32.164 31.700 -0.192 0.000 0.876 431 E N 2.304 122.480 120.200 -0.040 0.000 2.048 431 E HA -0.305 4.039 4.350 -0.011 0.000 0.202 431 E C 1.045 177.649 176.600 0.005 0.000 1.021 431 E CA 1.912 58.308 56.400 -0.007 0.000 0.825 431 E CB -0.206 29.489 29.700 -0.007 0.000 0.756 431 E HN 0.566 nan 8.360 nan 0.000 0.454 432 D N -0.488 119.914 120.400 0.003 0.000 2.392 432 D HA -0.163 4.471 4.640 -0.011 0.000 0.228 432 D C 1.209 177.524 176.300 0.024 0.000 1.003 432 D CA 0.579 54.589 54.000 0.018 0.000 0.917 432 D CB -0.040 40.775 40.800 0.024 0.000 0.890 432 D HN 0.253 nan 8.370 nan 0.000 0.532 433 Q N -0.080 119.722 119.800 0.003 0.000 2.281 433 Q HA 0.185 4.518 4.340 -0.011 0.000 0.215 433 Q C 1.848 177.831 176.000 -0.028 0.000 0.867 433 Q CA -0.177 55.625 55.803 -0.001 0.000 0.940 433 Q CB 0.574 29.285 28.738 -0.046 0.000 1.111 433 Q HN 0.353 nan 8.270 nan 0.000 0.513 434 R N 0.069 120.584 120.500 0.025 0.000 2.062 434 R HA -0.057 4.276 4.340 -0.011 0.000 0.231 434 R C 2.302 178.635 176.300 0.056 0.000 1.136 434 R CA 1.321 57.473 56.100 0.086 0.000 0.948 434 R CB -0.337 30.033 30.300 0.117 0.000 0.845 434 R HN -0.023 nan 8.270 nan 0.000 0.430 435 V N 1.497 121.436 119.914 0.043 0.000 2.380 435 V HA -0.244 3.869 4.120 -0.011 0.000 0.251 435 V C 2.110 178.223 176.094 0.031 0.000 1.063 435 V CA 1.753 64.076 62.300 0.038 0.000 1.055 435 V CB -0.365 31.477 31.823 0.031 0.000 0.657 435 V HN 0.297 nan 8.190 nan 0.000 0.455 436 L N -1.122 120.113 121.223 0.021 0.000 2.477 436 L HA 0.079 4.412 4.340 -0.011 0.000 0.220 436 L C 0.976 177.854 176.870 0.012 0.000 1.106 436 L CA 0.311 55.164 54.840 0.022 0.000 0.851 436 L CB -0.270 41.805 42.059 0.028 0.000 0.994 436 L HN 0.200 nan 8.230 nan 0.000 0.462 437 T N 3.279 117.814 114.554 -0.032 0.000 2.752 437 T HA 0.163 4.506 4.350 -0.011 0.000 0.295 437 T C -2.227 172.500 174.700 0.045 0.000 0.923 437 T CA -0.999 61.061 62.100 -0.067 0.000 1.112 437 T CB 0.479 69.084 68.868 -0.438 0.000 0.884 437 T HN -0.017 nan 8.240 nan 0.000 0.525 438 P HA 0.045 nan 4.420 nan 0.000 0.267 438 P C -0.136 177.307 177.300 0.238 0.000 1.205 438 P CA -0.306 62.886 63.100 0.154 0.000 0.765 438 P CB 0.521 32.304 31.700 0.139 0.000 0.828 439 N N 4.026 122.822 118.700 0.160 0.000 3.188 439 N HA 0.196 4.929 4.740 -0.011 0.000 0.279 439 N C -1.037 174.548 175.510 0.124 0.000 1.213 439 N CA -0.041 53.089 53.050 0.134 0.000 1.138 439 N CB -0.687 37.856 38.487 0.092 0.000 1.417 439 N HN 0.381 nan 8.380 nan 0.000 0.526 440 L N 1.262 122.606 121.223 0.201 0.000 2.436 440 L HA 0.514 4.848 4.340 -0.011 0.000 0.268 440 L C -0.714 176.290 176.870 0.223 0.000 0.974 440 L CA -0.981 53.966 54.840 0.178 0.000 0.826 440 L CB 2.353 44.511 42.059 0.164 0.000 1.291 440 L HN -0.178 nan 8.230 nan 0.000 0.406 441 V N 2.001 122.001 119.914 0.144 0.000 2.409 441 V HA 0.611 4.724 4.120 -0.011 0.000 0.291 441 V C 0.526 176.686 176.094 0.111 0.000 1.020 441 V CA -0.731 61.654 62.300 0.141 0.000 0.848 441 V CB 1.644 33.523 31.823 0.093 0.000 0.990 441 V HN 0.877 nan 8.190 nan 0.000 0.430 442 A N 3.857 126.741 122.820 0.107 0.000 2.507 442 A HA 0.728 5.042 4.320 -0.011 0.000 0.235 442 A C 0.431 178.061 177.584 0.076 0.000 1.070 442 A CA 0.644 52.737 52.037 0.092 0.000 0.768 442 A CB 0.280 19.329 19.000 0.083 0.000 1.011 442 A HN 1.849 nan 8.150 nan 0.000 0.502 443 A N 1.330 124.201 122.820 0.086 0.000 2.577 443 A HA 0.573 4.887 4.320 -0.011 0.000 0.297 443 A C -0.562 177.042 177.584 0.034 0.000 1.060 443 A CA -0.676 51.397 52.037 0.060 0.000 0.697 443 A CB 0.456 19.498 19.000 0.070 0.000 1.281 443 A HN 0.853 nan 8.150 nan 0.000 0.402 444 L N 2.733 123.941 121.223 -0.026 0.000 2.483 444 L HA 0.292 4.626 4.340 -0.011 0.000 0.275 444 L C -1.625 175.081 176.870 -0.272 0.000 1.220 444 L CA -1.253 53.519 54.840 -0.113 0.000 0.833 444 L CB 0.394 42.396 42.059 -0.094 0.000 1.102 444 L HN 0.525 nan 8.230 nan 0.000 0.490 445 P HA 0.194 nan 4.420 nan 0.000 0.272 445 P C -2.534 174.513 177.300 -0.421 0.000 1.223 445 P CA -1.295 61.224 63.100 -0.969 0.000 0.784 445 P CB -0.227 30.799 31.700 -1.124 0.000 0.923 446 P HA 0.041 nan 4.420 nan 0.000 0.269 446 P C -0.918 176.324 177.300 -0.095 0.000 1.211 446 P CA 0.247 63.280 63.100 -0.111 0.000 0.781 446 P CB 0.289 31.975 31.700 -0.022 0.000 0.877 447 S N 0.000 115.667 115.700 -0.054 0.000 2.498 447 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 447 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 447 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 447 S HN 0.000 nan 8.310 nan 0.000 0.517