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 2w2o_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 SYCSTCFVSQ SGTSQAAAHV AGIAAMMLSA DATA SEQUENCE EPELTLAELR QRLIHFSAKD VINEAWFPED QRVLTPNLVA ALPP 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 0.000 174.592 174.600 -0.013 0.000 1.055 153 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 153 S CB 0.000 63.205 63.200 0.008 0.000 0.593 154 I N -1.041 119.528 120.570 -0.002 0.000 2.934 154 I HA 0.870 5.038 4.170 -0.003 0.000 0.306 154 I C -3.146 172.977 176.117 0.010 0.000 1.110 154 I CA -2.363 58.930 61.300 -0.012 0.000 1.019 154 I CB 0.830 38.819 38.000 -0.019 0.000 1.227 154 I HN 0.463 nan 8.210 nan 0.000 0.434 155 P HA 0.006 nan 4.420 nan 0.000 0.266 155 P C 0.622 177.922 177.300 -0.000 0.000 1.195 155 P CA -0.294 62.809 63.100 0.005 0.000 0.768 155 P CB 0.212 31.879 31.700 -0.055 0.000 0.838 156 W N 5.291 126.599 121.300 0.015 0.000 2.321 156 W HA -0.253 4.401 4.660 -0.009 0.000 0.306 156 W C 1.097 177.622 176.519 0.009 0.000 1.217 156 W CA 1.616 58.964 57.345 0.006 0.000 1.257 156 W CB -1.497 27.962 29.460 -0.003 0.000 1.145 156 W HN 0.348 nan 8.180 nan 0.000 0.509 157 N N 2.046 120.054 118.700 -1.154 0.000 2.120 157 N HA -0.223 4.516 4.740 -0.003 0.000 0.188 157 N C 1.962 177.236 175.510 -0.394 0.000 1.024 157 N CA 2.061 54.406 53.050 -1.174 0.000 0.852 157 N CB -1.286 36.540 38.487 -1.101 0.000 1.003 157 N HN 0.333 nan 8.380 nan 0.000 0.424 158 L N 0.399 121.497 121.223 -0.208 0.000 2.156 158 L HA -0.040 4.299 4.340 -0.003 0.000 0.208 158 L C 2.730 179.570 176.870 -0.050 0.000 1.095 158 L CA 1.131 55.923 54.840 -0.080 0.000 0.770 158 L CB -0.445 41.577 42.059 -0.063 0.000 0.914 158 L HN 0.183 nan 8.230 nan 0.000 0.439 159 E N 0.660 120.840 120.200 -0.033 0.000 2.077 159 E HA -0.263 4.086 4.350 -0.003 0.000 0.193 159 E C 2.236 178.852 176.600 0.027 0.000 0.989 159 E CA 1.116 57.526 56.400 0.017 0.000 0.800 159 E CB 0.037 29.775 29.700 0.064 0.000 0.746 159 E HN 0.079 nan 8.360 nan 0.000 0.452 160 R N 0.647 121.162 120.500 0.024 0.000 2.115 160 R HA -0.028 4.310 4.340 -0.003 0.000 0.230 160 R C 2.171 178.482 176.300 0.018 0.000 1.111 160 R CA 1.589 57.724 56.100 0.058 0.000 0.976 160 R CB -0.576 29.789 30.300 0.109 0.000 0.870 160 R HN 0.548 nan 8.270 nan 0.000 0.445 161 I N -2.714 117.846 120.570 -0.017 0.000 3.684 161 I HA 0.214 4.383 4.170 -0.003 0.000 0.304 161 I C -0.319 175.800 176.117 0.004 0.000 1.278 161 I CA 0.081 61.382 61.300 0.000 0.000 1.272 161 I CB 0.113 38.118 38.000 0.008 0.000 1.029 161 I HN -0.215 nan 8.210 nan 0.000 0.458 162 T N 5.809 120.364 114.554 0.001 0.000 2.729 162 T HA 0.343 4.691 4.350 -0.003 0.000 0.296 162 T C -2.145 172.559 174.700 0.006 0.000 0.928 162 T CA -0.870 61.228 62.100 -0.004 0.000 1.045 162 T CB 0.720 69.585 68.868 -0.006 0.000 0.902 162 T HN 0.226 nan 8.240 nan 0.000 0.500 163 P HA 0.224 nan 4.420 nan 0.000 0.272 163 P C -1.975 175.330 177.300 0.010 0.000 1.230 163 P CA -1.454 61.654 63.100 0.013 0.000 0.788 163 P CB 0.233 31.939 31.700 0.009 0.000 0.949 164 P HA -0.148 nan 4.420 nan 0.000 0.218 164 P C 0.739 178.044 177.300 0.008 0.000 1.147 164 P CA 2.076 65.184 63.100 0.014 0.000 0.827 164 P CB -0.029 31.682 31.700 0.017 0.000 0.778 179 L N 3.206 124.428 121.223 -0.003 0.000 2.551 179 L HA 0.219 4.557 4.340 -0.003 0.000 0.228 179 L C 0.101 176.975 176.870 0.007 0.000 1.153 179 L CA 0.316 55.158 54.840 0.002 0.000 0.851 179 L CB -0.227 41.835 42.059 0.005 0.000 0.959 179 L HN 0.268 nan 8.230 nan 0.000 0.451 180 V N -0.389 119.527 119.914 0.003 0.000 2.686 180 V HA 0.134 4.252 4.120 -0.003 0.000 0.295 180 V C 0.039 176.134 176.094 0.001 0.000 1.055 180 V CA -0.392 61.913 62.300 0.009 0.000 1.050 180 V CB 1.167 32.992 31.823 0.003 0.000 0.984 180 V HN 0.142 nan 8.190 nan 0.000 0.482 181 E N 2.319 122.530 120.200 0.018 0.000 2.263 181 E HA 0.558 4.906 4.350 -0.003 0.000 0.268 181 E C -1.722 174.882 176.600 0.007 0.000 0.884 181 E CA -0.518 55.870 56.400 -0.020 0.000 0.766 181 E CB 2.369 32.062 29.700 -0.011 0.000 1.196 181 E HN 0.519 nan 8.360 nan 0.000 0.416 182 V N 4.984 124.859 119.914 -0.066 0.000 2.347 182 V HA 0.291 4.409 4.120 -0.003 0.000 0.280 182 V C -0.904 175.143 176.094 -0.079 0.000 1.021 182 V CA -0.453 61.840 62.300 -0.012 0.000 0.847 182 V CB 0.456 32.265 31.823 -0.023 0.000 0.990 182 V HN 0.614 nan 8.190 nan 0.000 0.444 183 Y N 5.031 125.328 120.300 -0.005 0.000 2.308 183 Y HA 0.586 5.135 4.550 -0.002 0.000 0.329 183 Y C -0.027 175.868 175.900 -0.009 0.000 1.111 183 Y CA -0.502 57.598 58.100 -0.000 0.000 1.179 183 Y CB 1.664 40.128 38.460 0.005 0.000 1.201 183 Y HN 0.514 nan 8.280 nan 0.000 0.483 184 L N 5.073 126.364 121.223 0.114 0.000 2.342 184 L HA 0.543 4.881 4.340 -0.003 0.000 0.276 184 L C -1.877 175.034 176.870 0.068 0.000 0.997 184 L CA -0.628 54.249 54.840 0.062 0.000 0.838 184 L CB 0.804 42.869 42.059 0.009 0.000 1.224 184 L HN 0.479 nan 8.230 nan 0.000 0.416 185 L N 5.807 127.068 121.223 0.063 0.000 2.262 185 L HA 0.665 5.003 4.340 -0.003 0.000 0.288 185 L C -0.161 176.755 176.870 0.076 0.000 1.035 185 L CA 0.318 55.193 54.840 0.057 0.000 0.820 185 L CB 1.094 43.172 42.059 0.032 0.000 1.204 185 L HN 0.760 nan 8.230 nan 0.000 0.424 186 D N -0.567 119.886 120.400 0.089 0.000 3.650 186 D HA 0.319 4.958 4.640 -0.003 0.000 0.341 186 D C -0.310 176.058 176.300 0.113 0.000 1.479 186 D CA 0.043 54.115 54.000 0.121 0.000 0.963 186 D CB 0.857 41.721 40.800 0.108 0.000 1.449 186 D HN 0.469 nan 8.370 nan 0.000 0.601 187 T N -1.169 113.466 114.554 0.136 0.000 2.729 187 T HA 0.481 4.830 4.350 -0.003 0.000 0.298 187 T C 0.641 175.378 174.700 0.062 0.000 1.013 187 T CA -0.057 62.099 62.100 0.094 0.000 0.957 187 T CB 0.401 69.335 68.868 0.111 0.000 1.130 187 T HN 0.454 nan 8.240 nan 0.000 0.526 188 S N 0.138 115.862 115.700 0.041 0.000 2.587 188 S HA 0.431 4.899 4.470 -0.003 0.000 0.260 188 S C 0.225 174.836 174.600 0.018 0.000 1.353 188 S CA -0.638 57.576 58.200 0.024 0.000 0.995 188 S CB -0.539 62.668 63.200 0.012 0.000 0.912 188 S HN 1.125 nan 8.310 nan 0.000 0.568 189 I N -2.447 118.126 120.570 0.005 0.000 2.730 189 I HA 0.451 4.619 4.170 -0.003 0.000 0.298 189 I C -0.537 175.576 176.117 -0.008 0.000 1.089 189 I CA -0.996 60.299 61.300 -0.008 0.000 1.041 189 I CB 2.122 40.110 38.000 -0.021 0.000 1.235 189 I HN 0.639 nan 8.210 nan 0.000 0.423 190 Q N 3.107 122.900 119.800 -0.012 0.000 2.553 190 Q HA 0.169 4.508 4.340 -0.003 0.000 0.221 190 Q C 0.736 176.746 176.000 0.017 0.000 1.219 190 Q CA 0.036 55.843 55.803 0.006 0.000 0.955 190 Q CB 0.875 29.627 28.738 0.023 0.000 1.399 190 Q HN 0.971 nan 8.270 nan 0.000 0.551 191 S N 1.776 117.481 115.700 0.007 0.000 2.507 191 S HA -0.101 4.367 4.470 -0.003 0.000 0.235 191 S C 0.724 175.333 174.600 0.015 0.000 0.988 191 S CA 0.975 59.178 58.200 0.005 0.000 0.944 191 S CB 0.090 63.288 63.200 -0.004 0.000 0.762 191 S HN 0.712 nan 8.310 nan 0.000 0.526 192 D N -0.206 120.206 120.400 0.020 0.000 2.342 192 D HA 0.071 4.710 4.640 -0.003 0.000 0.221 192 D C 0.276 176.580 176.300 0.007 0.000 1.101 192 D CA -0.415 53.589 54.000 0.007 0.000 0.837 192 D CB -0.971 39.825 40.800 -0.007 0.000 0.938 192 D HN 0.581 nan 8.370 nan 0.000 0.508 193 H N 1.126 120.162 119.070 -0.057 0.000 2.790 193 H HA 0.139 4.693 4.556 -0.004 0.000 0.358 193 H C 1.483 176.768 175.328 -0.073 0.000 1.103 193 H CA 0.020 56.021 56.048 -0.079 0.000 1.426 193 H CB 1.080 30.772 29.762 -0.116 0.000 1.424 193 H HN -0.212 nan 8.280 nan 0.000 0.599 194 R N 2.444 122.679 120.500 -0.442 0.000 2.237 194 R HA -0.105 4.234 4.340 -0.003 0.000 0.219 194 R C 0.981 177.280 176.300 -0.003 0.000 1.080 194 R CA 0.925 56.914 56.100 -0.185 0.000 0.995 194 R CB 0.203 30.376 30.300 -0.212 0.000 0.875 194 R HN 0.729 nan 8.270 nan 0.000 0.462 195 E N 0.213 120.509 120.200 0.159 0.000 2.285 195 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 195 E C 1.677 178.313 176.600 0.060 0.000 0.997 195 E CA 1.151 57.636 56.400 0.141 0.000 0.845 195 E CB 0.312 30.087 29.700 0.126 0.000 0.782 195 E HN 0.590 nan 8.360 nan 0.000 0.491 196 I N -3.421 117.180 120.570 0.052 0.000 4.916 196 I HA 0.228 4.397 4.170 -0.003 0.000 0.335 196 I C 0.717 176.835 176.117 0.002 0.000 1.274 196 I CA -0.377 60.929 61.300 0.009 0.000 1.365 196 I CB 0.146 38.140 38.000 -0.010 0.000 1.395 196 I HN -0.279 nan 8.210 nan 0.000 0.485 197 E N 3.227 123.431 120.200 0.007 0.000 3.102 197 E HA 0.037 4.386 4.350 -0.003 0.000 0.235 197 E C 1.180 177.774 176.600 -0.010 0.000 0.995 197 E CA 1.499 57.896 56.400 -0.005 0.000 0.950 197 E CB -0.069 29.623 29.700 -0.014 0.000 0.905 197 E HN 0.707 nan 8.360 nan 0.000 0.553 198 G N 4.725 113.518 108.800 -0.013 0.000 2.218 198 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.216 198 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.216 198 G C 0.910 175.798 174.900 -0.020 0.000 0.994 198 G CA 0.043 45.134 45.100 -0.015 0.000 0.637 198 G HN 0.494 nan 8.290 nan 0.000 0.505 199 R N -0.378 120.108 120.500 -0.024 0.000 2.476 199 R HA 0.448 4.786 4.340 -0.003 0.000 0.276 199 R C 0.273 176.546 176.300 -0.046 0.000 0.941 199 R CA 0.421 56.501 56.100 -0.034 0.000 1.088 199 R CB 0.772 31.053 30.300 -0.032 0.000 1.216 199 R HN 0.454 nan 8.270 nan 0.000 0.533 200 V N 2.238 122.127 119.914 -0.042 0.000 2.357 200 V HA 0.342 4.460 4.120 -0.003 0.000 0.281 200 V C 0.121 176.190 176.094 -0.041 0.000 1.015 200 V CA -0.643 61.627 62.300 -0.051 0.000 0.827 200 V CB 1.880 33.675 31.823 -0.048 0.000 1.018 200 V HN 0.078 nan 8.190 nan 0.000 0.432 201 M N 4.876 124.446 119.600 -0.050 0.000 2.188 201 M HA 0.324 4.802 4.480 -0.003 0.000 0.354 201 M C -0.589 175.700 176.300 -0.018 0.000 1.342 201 M CA 0.022 55.304 55.300 -0.030 0.000 1.117 201 M CB 1.350 33.932 32.600 -0.031 0.000 1.670 201 M HN 0.411 nan 8.290 nan 0.000 0.466 202 V N 5.906 125.820 119.914 -0.001 0.000 2.372 202 V HA 0.112 4.231 4.120 -0.003 0.000 0.261 202 V C 0.883 176.997 176.094 0.032 0.000 1.055 202 V CA -0.453 61.853 62.300 0.009 0.000 0.930 202 V CB 0.388 32.214 31.823 0.006 0.000 1.031 202 V HN 0.944 nan 8.190 nan 0.000 0.479 203 T N 0.901 115.485 114.554 0.050 0.000 2.898 203 T HA 0.107 4.455 4.350 -0.003 0.000 0.301 203 T C 0.839 175.563 174.700 0.039 0.000 1.049 203 T CA -0.243 61.911 62.100 0.090 0.000 1.095 203 T CB 0.924 69.878 68.868 0.143 0.000 0.976 203 T HN 0.761 nan 8.240 nan 0.000 0.539 204 D N 0.532 120.963 120.400 0.052 0.000 2.336 204 D HA -0.002 4.636 4.640 -0.003 0.000 0.229 204 D C 0.120 176.384 176.300 -0.061 0.000 1.061 204 D CA -0.584 53.422 54.000 0.010 0.000 0.875 204 D CB -0.722 40.102 40.800 0.039 0.000 0.904 204 D HN 0.535 nan 8.370 nan 0.000 0.525 205 F N 1.824 121.586 119.950 -0.313 0.000 2.495 205 F HA 0.252 4.777 4.527 -0.003 0.000 0.365 205 F C 0.179 175.848 175.800 -0.218 0.000 1.090 205 F CA -0.166 57.587 58.000 -0.411 0.000 1.235 205 F CB 0.601 39.100 39.000 -0.835 0.000 1.119 205 F HN -0.045 nan 8.300 nan 0.000 0.562 206 E N 5.779 125.485 120.200 -0.823 0.000 2.367 206 E HA 0.177 4.525 4.350 -0.003 0.000 0.292 206 E C -2.003 174.211 176.600 -0.643 0.000 0.900 206 E CA -0.723 55.375 56.400 -0.503 0.000 0.807 206 E CB 0.738 30.293 29.700 -0.242 0.000 1.337 206 E HN 0.628 nan 8.360 nan 0.000 0.394 207 N N 4.610 123.022 118.700 -0.479 0.000 2.607 207 N HA 0.284 5.022 4.740 -0.003 0.000 0.271 207 N C -1.669 173.794 175.510 -0.078 0.000 1.142 207 N CA -0.191 52.688 53.050 -0.285 0.000 0.810 207 N CB 1.710 40.022 38.487 -0.292 0.000 1.306 207 N HN 0.384 nan 8.380 nan 0.000 0.536 208 V N 1.381 121.255 119.914 -0.067 0.000 2.925 208 V HA 0.770 4.888 4.120 -0.003 0.000 0.311 208 V C -2.467 173.615 176.094 -0.021 0.000 1.104 208 V CA -1.607 60.680 62.300 -0.023 0.000 0.954 208 V CB 1.645 33.459 31.823 -0.016 0.000 1.022 208 V HN 0.326 nan 8.190 nan 0.000 0.427 209 P HA 0.314 nan 4.420 nan 0.000 0.274 209 P C -0.471 176.824 177.300 -0.008 0.000 1.246 209 P CA -0.225 62.872 63.100 -0.006 0.000 0.795 209 P CB 0.626 32.327 31.700 0.002 0.000 1.006 210 E N 0.406 120.601 120.200 -0.008 0.000 2.366 210 E HA 0.179 4.527 4.350 -0.003 0.000 0.266 210 E C -0.571 176.027 176.600 -0.004 0.000 1.051 210 E CA -0.720 55.675 56.400 -0.008 0.000 0.884 210 E CB 0.368 30.062 29.700 -0.009 0.000 1.006 210 E HN 0.236 nan 8.360 nan 0.000 0.417 211 E N 1.935 122.133 120.200 -0.004 0.000 2.452 211 E HA 0.023 4.371 4.350 -0.003 0.000 0.261 211 E C -0.576 176.024 176.600 0.001 0.000 0.987 211 E CA 0.840 57.239 56.400 -0.001 0.000 0.926 211 E CB 0.449 30.148 29.700 -0.001 0.000 0.934 211 E HN 0.542 nan 8.360 nan 0.000 0.452 222 K N 1.532 121.947 120.400 0.025 0.000 2.062 222 K HA 0.247 4.565 4.320 -0.003 0.000 0.205 222 K C 2.005 178.625 176.600 0.033 0.000 1.051 222 K CA 2.099 58.409 56.287 0.039 0.000 0.941 222 K CB -1.017 31.503 32.500 0.034 0.000 0.719 222 K HN 0.532 nan 8.250 nan 0.000 0.440 223 c N 1.892 120.505 118.600 0.022 0.000 2.403 223 c HA -0.121 4.447 4.570 -0.003 0.000 0.279 223 c C 0.978 175.086 174.090 0.032 0.000 1.269 223 c CA 1.458 57.799 56.329 0.021 0.000 1.774 223 c CB -1.003 41.513 42.510 0.010 0.000 1.993 223 c HN 0.714 nan 8.230 nan 0.000 0.496 224 D N -0.661 119.757 120.400 0.031 0.000 2.593 224 D HA 0.066 4.704 4.640 -0.003 0.000 0.241 224 D C 1.298 177.622 176.300 0.040 0.000 1.257 224 D CA 0.586 54.607 54.000 0.035 0.000 0.828 224 D CB -0.609 40.200 40.800 0.016 0.000 1.049 224 D HN 0.435 nan 8.370 nan 0.000 0.490 225 S N -0.580 115.155 115.700 0.058 0.000 2.414 225 S HA -0.232 4.236 4.470 -0.003 0.000 0.227 225 S C 1.814 176.466 174.600 0.086 0.000 1.022 225 S CA 0.692 58.928 58.200 0.060 0.000 0.958 225 S CB -0.711 62.526 63.200 0.063 0.000 0.797 225 S HN 0.474 nan 8.310 nan 0.000 0.493 226 H N 0.721 119.796 119.070 0.007 0.000 2.326 226 H HA 0.002 4.557 4.556 -0.003 0.000 0.301 226 H C 2.243 177.592 175.328 0.036 0.000 1.081 226 H CA 1.624 57.680 56.048 0.012 0.000 1.334 226 H CB -0.722 29.043 29.762 0.006 0.000 1.385 226 H HN 0.565 nan 8.280 nan 0.000 0.504 227 G N -0.507 108.295 108.800 0.003 0.000 2.394 227 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.215 227 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.215 227 G C 1.746 176.597 174.900 -0.081 0.000 1.165 227 G CA 1.059 46.123 45.100 -0.060 0.000 0.784 227 G HN 0.388 nan 8.290 nan 0.000 0.535 228 T N 0.048 114.566 114.554 -0.059 0.000 2.684 228 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 228 T C 2.021 176.632 174.700 -0.148 0.000 1.036 228 T CA 1.348 63.382 62.100 -0.110 0.000 1.148 228 T CB -0.488 68.307 68.868 -0.122 0.000 0.863 228 T HN 0.405 nan 8.240 nan 0.000 0.436 229 H N 1.146 120.102 119.070 -0.191 0.000 2.319 229 H HA -0.040 4.513 4.556 -0.004 0.000 0.299 229 H C 2.209 177.427 175.328 -0.184 0.000 1.092 229 H CA 1.489 57.428 56.048 -0.183 0.000 1.302 229 H CB -0.327 29.355 29.762 -0.132 0.000 1.373 229 H HN 0.310 nan 8.280 nan 0.000 0.497 230 L N 0.080 121.230 121.223 -0.122 0.000 2.109 230 L HA -0.087 4.251 4.340 -0.003 0.000 0.207 230 L C 3.179 179.945 176.870 -0.173 0.000 1.086 230 L CA 0.847 55.591 54.840 -0.160 0.000 0.760 230 L CB -0.567 41.383 42.059 -0.182 0.000 0.910 230 L HN 0.233 nan 8.230 nan 0.000 0.437 231 A N 0.661 123.389 122.820 -0.153 0.000 1.917 231 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 231 A C 2.416 179.904 177.584 -0.159 0.000 1.182 231 A CA 1.956 53.913 52.037 -0.133 0.000 0.633 231 A CB -1.315 17.619 19.000 -0.110 0.000 0.819 231 A HN 0.449 nan 8.150 nan 0.000 0.448 232 G N -0.647 108.023 108.800 -0.216 0.000 2.404 232 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.215 232 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.215 232 G C 1.501 176.256 174.900 -0.240 0.000 1.174 232 G CA 1.215 46.176 45.100 -0.232 0.000 0.780 232 G HN 0.343 nan 8.290 nan 0.000 0.537 233 V N 0.707 120.429 119.914 -0.320 0.000 2.392 233 V HA -0.187 3.932 4.120 -0.003 0.000 0.249 233 V C 3.014 178.932 176.094 -0.294 0.000 1.059 233 V CA 1.620 63.712 62.300 -0.347 0.000 1.051 233 V CB -0.458 31.135 31.823 -0.384 0.000 0.658 233 V HN 0.262 nan 8.190 nan 0.000 0.455 234 V N 0.669 120.455 119.914 -0.214 0.000 2.283 234 V HA -0.134 3.984 4.120 -0.003 0.000 0.243 234 V C 2.253 178.272 176.094 -0.125 0.000 1.039 234 V CA 2.274 64.480 62.300 -0.157 0.000 1.016 234 V CB -0.486 31.270 31.823 -0.112 0.000 0.650 234 V HN 0.727 nan 8.190 nan 0.000 0.449 235 S N -0.511 115.122 115.700 -0.111 0.000 2.632 235 S HA 0.288 4.757 4.470 -0.003 0.000 0.237 235 S C 1.243 175.807 174.600 -0.061 0.000 1.037 235 S CA 0.322 58.475 58.200 -0.079 0.000 1.009 235 S CB 0.055 63.213 63.200 -0.069 0.000 0.974 235 S HN 0.594 nan 8.310 nan 0.000 0.544 236 G N 2.764 111.523 108.800 -0.068 0.000 2.187 236 G HA2 0.141 4.100 3.960 -0.003 0.000 0.239 236 G HA3 0.141 4.100 3.960 -0.003 0.000 0.239 236 G C 0.861 175.763 174.900 0.002 0.000 1.200 236 G CA -0.081 45.006 45.100 -0.022 0.000 0.888 236 G HN 0.699 nan 8.290 nan 0.000 0.482 237 R N 1.541 122.059 120.500 0.030 0.000 2.075 237 R HA -0.036 4.302 4.340 -0.003 0.000 0.232 237 R C 1.005 177.323 176.300 0.031 0.000 1.126 237 R CA 1.549 57.664 56.100 0.025 0.000 0.963 237 R CB -0.090 30.227 30.300 0.028 0.000 0.858 237 R HN 0.454 nan 8.270 nan 0.000 0.435 238 D N 0.992 121.436 120.400 0.073 0.000 2.202 238 D HA 0.055 4.693 4.640 -0.003 0.000 0.214 238 D C 1.275 177.587 176.300 0.020 0.000 0.967 238 D CA 1.635 55.662 54.000 0.045 0.000 0.871 238 D CB 0.036 40.870 40.800 0.057 0.000 1.020 238 D HN 0.382 nan 8.370 nan 0.000 0.474 239 A N 0.593 123.454 122.820 0.069 0.000 2.535 239 A HA 0.510 4.829 4.320 -0.003 0.000 0.273 239 A C 0.912 178.467 177.584 -0.048 0.000 1.267 239 A CA -0.012 52.037 52.037 0.021 0.000 0.940 239 A CB 0.171 19.234 19.000 0.104 0.000 1.101 239 A HN 0.140 nan 8.150 nan 0.000 0.521 240 G N -1.284 107.483 108.800 -0.056 0.000 2.437 240 G HA2 0.445 4.404 3.960 -0.003 0.000 0.319 240 G HA3 0.445 4.404 3.960 -0.003 0.000 0.319 240 G C 0.802 175.635 174.900 -0.112 0.000 1.158 240 G CA -0.101 44.932 45.100 -0.111 0.000 0.899 240 G HN 0.001 nan 8.290 nan 0.000 0.502 241 V N 1.599 121.422 119.914 -0.152 0.000 2.221 241 V HA 0.028 4.146 4.120 -0.003 0.000 0.240 241 V C 2.172 178.223 176.094 -0.073 0.000 1.041 241 V CA 2.007 64.240 62.300 -0.112 0.000 0.991 241 V CB -0.780 30.964 31.823 -0.132 0.000 0.634 241 V HN 0.812 nan 8.190 nan 0.000 0.450 242 A N -0.085 122.692 122.820 -0.072 0.000 2.539 242 A HA 0.236 4.555 4.320 -0.003 0.000 0.306 242 A C 1.171 178.724 177.584 -0.051 0.000 1.392 242 A CA -0.172 51.833 52.037 -0.053 0.000 1.060 242 A CB -0.162 18.810 19.000 -0.047 0.000 1.134 242 A HN 0.514 nan 8.150 nan 0.000 0.542 243 K N 2.003 122.377 120.400 -0.043 0.000 2.209 243 K HA -0.098 4.220 4.320 -0.003 0.000 0.204 243 K C 1.801 178.383 176.600 -0.030 0.000 1.048 243 K CA 1.404 57.670 56.287 -0.035 0.000 0.940 243 K CB 0.100 32.584 32.500 -0.028 0.000 0.729 243 K HN 0.747 nan 8.250 nan 0.000 0.451 244 G N 0.724 109.505 108.800 -0.030 0.000 2.948 244 G HA2 0.309 4.268 3.960 -0.003 0.000 0.174 244 G HA3 0.309 4.268 3.960 -0.003 0.000 0.174 244 G C -0.440 174.439 174.900 -0.034 0.000 1.839 244 G CA 0.218 45.301 45.100 -0.028 0.000 0.908 244 G HN 0.396 nan 8.290 nan 0.000 0.419 245 A N -1.685 121.114 122.820 -0.035 0.000 2.302 245 A HA 0.117 4.436 4.320 -0.003 0.000 0.634 245 A C 0.295 177.848 177.584 -0.051 0.000 0.278 245 A CA 0.392 52.404 52.037 -0.042 0.000 0.218 245 A CB -1.613 17.358 19.000 -0.048 0.000 3.675 245 A HN 1.278 nan 8.150 nan 0.000 0.507 246 S N 3.195 118.861 115.700 -0.057 0.000 2.528 246 S HA 0.646 5.115 4.470 -0.003 0.000 0.277 246 S C 0.440 174.975 174.600 -0.108 0.000 1.297 246 S CA 0.110 58.265 58.200 -0.076 0.000 1.052 246 S CB 0.394 63.547 63.200 -0.078 0.000 0.917 246 S HN 0.606 nan 8.310 nan 0.000 0.492 247 M N 3.230 122.760 119.600 -0.117 0.000 2.530 247 M HA 0.490 4.968 4.480 -0.003 0.000 0.307 247 M C -0.524 175.666 176.300 -0.183 0.000 1.161 247 M CA -0.488 54.724 55.300 -0.146 0.000 0.903 247 M CB 2.289 34.829 32.600 -0.100 0.000 1.711 247 M HN 0.424 nan 8.290 nan 0.000 0.451 248 R N 0.969 121.312 120.500 -0.262 0.000 2.476 248 R HA 0.415 4.753 4.340 -0.003 0.000 0.305 248 R C -0.957 175.286 176.300 -0.096 0.000 0.965 248 R CA -0.501 55.454 56.100 -0.242 0.000 0.867 248 R CB 2.266 32.243 30.300 -0.537 0.000 1.176 248 R HN 0.667 nan 8.270 nan 0.000 0.447 249 S N 4.152 119.836 115.700 -0.027 0.000 2.422 249 S HA 0.413 4.881 4.470 -0.003 0.000 0.298 249 S C -0.529 174.097 174.600 0.045 0.000 1.118 249 S CA -0.664 57.544 58.200 0.014 0.000 1.083 249 S CB 0.272 63.474 63.200 0.003 0.000 0.971 249 S HN 0.325 nan 8.310 nan 0.000 0.478 250 L N 4.753 126.012 121.223 0.060 0.000 2.322 250 L HA 0.592 4.930 4.340 -0.003 0.000 0.279 250 L C 0.535 177.482 176.870 0.127 0.000 1.036 250 L CA -0.238 54.643 54.840 0.067 0.000 0.807 250 L CB 1.348 43.354 42.059 -0.088 0.000 1.226 250 L HN 0.640 nan 8.230 nan 0.000 0.433 251 R N 1.951 122.575 120.500 0.205 0.000 2.215 251 R HA 0.483 4.821 4.340 -0.003 0.000 0.336 251 R C 0.055 176.469 176.300 0.190 0.000 0.996 251 R CA -0.188 55.994 56.100 0.138 0.000 0.847 251 R CB 0.899 31.232 30.300 0.055 0.000 1.127 251 R HN 0.618 nan 8.270 nan 0.000 0.465 252 V N 2.539 122.547 119.914 0.157 0.000 3.432 252 V HA 0.361 4.479 4.120 -0.003 0.000 0.298 252 V C -0.228 175.918 176.094 0.087 0.000 1.464 252 V CA -0.191 62.201 62.300 0.155 0.000 1.046 252 V CB 0.155 32.076 31.823 0.164 0.000 0.887 252 V HN 0.463 nan 8.190 nan 0.000 0.441 253 L N 2.948 124.215 121.223 0.073 0.000 2.346 253 L HA 0.586 4.924 4.340 -0.003 0.000 0.276 253 L C 0.283 177.173 176.870 0.033 0.000 1.006 253 L CA -0.658 54.212 54.840 0.050 0.000 0.817 253 L CB 1.898 43.990 42.059 0.056 0.000 1.272 253 L HN 0.396 nan 8.230 nan 0.000 0.421 254 N N 0.439 119.150 118.700 0.018 0.000 2.386 254 N HA 0.061 4.799 4.740 -0.003 0.000 0.291 254 N C 0.777 176.293 175.510 0.010 0.000 1.309 254 N CA -0.407 52.648 53.050 0.009 0.000 0.948 254 N CB -0.223 38.265 38.487 0.002 0.000 1.083 254 N HN 0.556 nan 8.380 nan 0.000 0.527 255 c N -1.527 117.076 118.600 0.006 0.000 2.448 255 c HA 0.073 4.642 4.570 -0.003 0.000 0.280 255 c C 1.851 175.943 174.090 0.005 0.000 1.398 255 c CA 0.401 56.735 56.329 0.008 0.000 1.774 255 c CB -1.312 41.201 42.510 0.005 0.000 1.888 255 c HN 0.633 nan 8.230 nan 0.000 0.519 256 Q N -0.095 119.705 119.800 -0.001 0.000 2.222 256 Q HA 0.272 4.610 4.340 -0.003 0.000 0.206 256 Q C 1.360 177.346 176.000 -0.024 0.000 0.877 256 Q CA 0.493 56.292 55.803 -0.007 0.000 0.958 256 Q CB 0.288 29.025 28.738 -0.002 0.000 1.075 256 Q HN 0.619 nan 8.270 nan 0.000 0.483 257 G N 1.828 110.611 108.800 -0.029 0.000 2.179 257 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.257 257 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.257 257 G C -0.064 174.812 174.900 -0.039 0.000 1.010 257 G CA 0.483 45.545 45.100 -0.065 0.000 0.736 257 G HN 0.262 nan 8.290 nan 0.000 0.513 258 K N 0.049 120.444 120.400 -0.008 0.000 2.182 258 K HA 0.657 4.975 4.320 -0.003 0.000 0.262 258 K C 0.824 177.434 176.600 0.017 0.000 0.957 258 K CA 0.043 56.335 56.287 0.008 0.000 0.842 258 K CB 0.998 33.505 32.500 0.011 0.000 1.099 258 K HN 0.336 nan 8.250 nan 0.000 0.438 259 G N 0.519 109.335 108.800 0.026 0.000 3.211 259 G HA2 0.552 4.511 3.960 -0.003 0.000 0.262 259 G HA3 0.552 4.511 3.960 -0.003 0.000 0.262 259 G C -1.054 173.864 174.900 0.031 0.000 1.352 259 G CA -0.627 44.493 45.100 0.033 0.000 1.004 259 G HN 0.616 nan 8.290 nan 0.000 0.559 260 T N -3.198 111.377 114.554 0.034 0.000 2.906 260 T HA 0.483 4.831 4.350 -0.003 0.000 0.295 260 T C 0.903 175.622 174.700 0.031 0.000 1.075 260 T CA -0.343 61.773 62.100 0.028 0.000 1.005 260 T CB 1.596 70.478 68.868 0.023 0.000 1.136 260 T HN 0.317 nan 8.240 nan 0.000 0.498 261 V N 1.776 121.701 119.914 0.019 0.000 2.295 261 V HA -0.184 3.934 4.120 -0.003 0.000 0.246 261 V C 3.094 179.200 176.094 0.019 0.000 1.049 261 V CA 2.632 64.939 62.300 0.010 0.000 1.024 261 V CB -1.204 30.614 31.823 -0.009 0.000 0.648 261 V HN 1.099 nan 8.190 nan 0.000 0.447 262 S N 1.020 116.733 115.700 0.022 0.000 2.383 262 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 262 S C 2.102 176.739 174.600 0.063 0.000 1.030 262 S CA 1.578 59.798 58.200 0.033 0.000 1.002 262 S CB -1.164 62.052 63.200 0.027 0.000 0.829 262 S HN 0.572 nan 8.310 nan 0.000 0.467 263 G N 1.446 110.289 108.800 0.072 0.000 2.418 263 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.217 263 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.217 263 G C 1.494 176.494 174.900 0.166 0.000 1.158 263 G CA 1.374 46.549 45.100 0.124 0.000 0.771 263 G HN 0.556 nan 8.290 nan 0.000 0.545 264 T N 1.304 115.914 114.554 0.094 0.000 2.788 264 T HA -0.007 4.342 4.350 -0.003 0.000 0.268 264 T C 2.383 177.096 174.700 0.022 0.000 1.044 264 T CA 0.672 62.804 62.100 0.054 0.000 1.139 264 T CB -0.165 68.722 68.868 0.032 0.000 0.867 264 T HN 0.120 nan 8.240 nan 0.000 0.454 265 L N 0.212 121.454 121.223 0.032 0.000 2.012 265 L HA -0.082 4.256 4.340 -0.003 0.000 0.210 265 L C 2.406 179.296 176.870 0.033 0.000 1.073 265 L CA 1.413 56.264 54.840 0.018 0.000 0.748 265 L CB -0.443 41.628 42.059 0.020 0.000 0.891 265 L HN 0.287 nan 8.230 nan 0.000 0.431 266 I N -0.715 119.915 120.570 0.100 0.000 2.315 266 I HA -0.194 3.974 4.170 -0.003 0.000 0.248 266 I C 2.542 178.694 176.117 0.058 0.000 1.117 266 I CA 1.283 62.687 61.300 0.173 0.000 1.404 266 I CB -0.708 37.472 38.000 0.300 0.000 1.071 266 I HN 0.264 nan 8.210 nan 0.000 0.419 267 G N 0.867 109.588 108.800 -0.132 0.000 2.408 267 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.217 267 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.217 267 G C 1.713 176.400 174.900 -0.354 0.000 1.150 267 G CA 0.396 45.040 45.100 -0.759 0.000 0.776 267 G HN 0.250 nan 8.290 nan 0.000 0.542 268 L N -0.022 121.102 121.223 -0.165 0.000 2.056 268 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 268 L C 2.751 179.560 176.870 -0.101 0.000 1.078 268 L CA 1.341 56.108 54.840 -0.121 0.000 0.749 268 L CB -0.328 41.684 42.059 -0.078 0.000 0.901 268 L HN 0.327 nan 8.230 nan 0.000 0.433 269 E N 0.178 120.344 120.200 -0.057 0.000 2.058 269 E HA -0.307 4.042 4.350 -0.003 0.000 0.194 269 E C 2.161 178.742 176.600 -0.031 0.000 0.997 269 E CA 1.652 58.035 56.400 -0.029 0.000 0.801 269 E CB -0.176 29.537 29.700 0.021 0.000 0.746 269 E HN 0.389 nan 8.360 nan 0.000 0.450 270 F N 1.072 120.916 119.950 -0.177 0.000 2.120 270 F HA -0.225 4.300 4.527 -0.003 0.000 0.300 270 F C 1.992 177.676 175.800 -0.193 0.000 1.095 270 F CA 1.575 59.474 58.000 -0.169 0.000 1.249 270 F CB -0.106 38.713 39.000 -0.302 0.000 0.995 270 F HN 0.022 nan 8.300 nan 0.000 0.480 271 I N 0.015 120.530 120.570 -0.092 0.000 2.179 271 I HA -0.310 3.859 4.170 -0.003 0.000 0.242 271 I C 2.533 178.448 176.117 -0.338 0.000 1.088 271 I CA 1.462 62.560 61.300 -0.336 0.000 1.357 271 I CB -0.461 37.265 38.000 -0.456 0.000 1.051 271 I HN 0.048 nan 8.210 nan 0.000 0.409 272 R N 1.631 121.993 120.500 -0.229 0.000 2.117 272 R HA -0.204 4.134 4.340 -0.003 0.000 0.243 272 R C 1.990 178.186 176.300 -0.174 0.000 1.143 272 R CA 1.783 57.778 56.100 -0.175 0.000 0.968 272 R CB -0.328 29.901 30.300 -0.118 0.000 0.863 272 R HN 0.287 nan 8.270 nan 0.000 0.444 273 K N -0.773 119.499 120.400 -0.214 0.000 2.031 273 K HA 0.044 4.362 4.320 -0.003 0.000 0.205 273 K C 2.161 178.619 176.600 -0.236 0.000 1.049 273 K CA 1.475 57.632 56.287 -0.216 0.000 0.939 273 K CB -0.071 32.283 32.500 -0.243 0.000 0.717 273 K HN 0.069 nan 8.250 nan 0.000 0.438 274 S N 1.410 116.911 115.700 -0.332 0.000 2.387 274 S HA -0.247 4.222 4.470 -0.003 0.000 0.230 274 S C 1.982 176.521 174.600 -0.102 0.000 1.035 274 S CA 1.329 59.402 58.200 -0.211 0.000 1.014 274 S CB -0.201 62.910 63.200 -0.148 0.000 0.836 274 S HN 0.333 nan 8.310 nan 0.000 0.466 275 Q N 0.378 120.096 119.800 -0.137 0.000 2.084 275 Q HA -0.062 4.277 4.340 -0.003 0.000 0.202 275 Q C 2.031 177.994 176.000 -0.062 0.000 0.978 275 Q CA 1.111 56.863 55.803 -0.086 0.000 0.844 275 Q CB -0.132 28.536 28.738 -0.116 0.000 0.898 275 Q HN 0.504 nan 8.270 nan 0.000 0.426 276 L N -0.449 120.726 121.223 -0.079 0.000 2.179 276 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 276 L C 2.124 178.964 176.870 -0.049 0.000 1.096 276 L CA 0.408 55.212 54.840 -0.059 0.000 0.779 276 L CB 0.065 42.086 42.059 -0.063 0.000 0.922 276 L HN 0.113 nan 8.230 nan 0.000 0.443 277 V N -0.826 119.052 119.914 -0.059 0.000 2.795 277 V HA -0.082 4.037 4.120 -0.003 0.000 0.243 277 V C 1.160 177.237 176.094 -0.028 0.000 1.069 277 V CA 0.637 62.909 62.300 -0.047 0.000 1.089 277 V CB -0.160 31.626 31.823 -0.062 0.000 0.756 277 V HN 0.524 nan 8.190 nan 0.000 0.471 278 Q N 1.532 121.319 119.800 -0.022 0.000 2.815 278 Q HA 0.409 4.747 4.340 -0.003 0.000 0.329 278 Q C -2.825 173.181 176.000 0.010 0.000 1.037 278 Q CA -1.514 54.289 55.803 -0.000 0.000 1.002 278 Q CB 0.882 29.627 28.738 0.012 0.000 1.274 278 Q HN 0.378 nan 8.270 nan 0.000 0.452 279 P HA 0.491 nan 4.420 nan 0.000 0.286 279 P C -0.516 176.787 177.300 0.005 0.000 1.292 279 P CA -0.606 62.497 63.100 0.005 0.000 0.842 279 P CB 1.751 33.448 31.700 -0.006 0.000 1.207 280 V N -3.861 116.057 119.914 0.006 0.000 3.001 280 V HA 1.031 5.149 4.120 -0.003 0.000 0.314 280 V C -0.026 176.075 176.094 0.013 0.000 1.099 280 V CA -0.634 61.670 62.300 0.008 0.000 0.989 280 V CB 1.328 33.153 31.823 0.003 0.000 1.040 280 V HN 1.019 nan 8.190 nan 0.000 0.434 281 G N 0.923 109.734 108.800 0.018 0.000 2.404 281 G HA2 0.550 4.508 3.960 -0.003 0.000 0.298 281 G HA3 0.550 4.508 3.960 -0.003 0.000 0.298 281 G C -3.558 171.358 174.900 0.027 0.000 1.577 281 G CA -0.841 44.270 45.100 0.020 0.000 0.847 281 G HN 0.659 nan 8.290 nan 0.000 0.598 282 P HA 0.318 nan 4.420 nan 0.000 0.262 282 P C -0.392 176.936 177.300 0.046 0.000 1.182 282 P CA -0.057 63.059 63.100 0.027 0.000 0.761 282 P CB 0.684 32.397 31.700 0.022 0.000 0.795 283 L N 4.462 125.715 121.223 0.051 0.000 2.309 283 L HA 0.419 4.758 4.340 -0.003 0.000 0.282 283 L C -0.435 176.480 176.870 0.076 0.000 1.036 283 L CA -0.351 54.542 54.840 0.088 0.000 0.806 283 L CB 1.824 43.920 42.059 0.061 0.000 1.220 283 L HN 0.090 nan 8.230 nan 0.000 0.429 284 V N 4.530 124.512 119.914 0.114 0.000 2.487 284 V HA 0.498 4.616 4.120 -0.003 0.000 0.298 284 V C -0.609 175.565 176.094 0.134 0.000 1.028 284 V CA -0.723 61.630 62.300 0.088 0.000 0.860 284 V CB 2.105 33.962 31.823 0.057 0.000 0.991 284 V HN 0.380 nan 8.190 nan 0.000 0.427 285 V N 5.997 125.962 119.914 0.085 0.000 2.417 285 V HA 0.458 4.576 4.120 -0.003 0.000 0.291 285 V C -0.398 175.732 176.094 0.059 0.000 1.024 285 V CA -0.625 61.729 62.300 0.091 0.000 0.861 285 V CB 1.691 33.525 31.823 0.017 0.000 0.985 285 V HN 0.652 nan 8.190 nan 0.000 0.436 286 L N 6.894 128.157 121.223 0.066 0.000 2.264 286 L HA 0.558 4.897 4.340 -0.003 0.000 0.289 286 L C -0.558 176.338 176.870 0.043 0.000 1.044 286 L CA 0.200 55.065 54.840 0.042 0.000 0.807 286 L CB 0.910 42.984 42.059 0.026 0.000 1.192 286 L HN 0.572 nan 8.230 nan 0.000 0.425 287 L N 8.094 129.340 121.223 0.039 0.000 2.387 287 L HA 0.429 4.768 4.340 -0.003 0.000 0.259 287 L C -2.038 174.867 176.870 0.059 0.000 1.050 287 L CA -1.308 53.559 54.840 0.045 0.000 0.922 287 L CB 1.053 43.131 42.059 0.031 0.000 1.280 287 L HN 0.507 nan 8.230 nan 0.000 0.449 288 P HA 0.250 nan 4.420 nan 0.000 0.208 288 P C -1.065 176.319 177.300 0.141 0.000 1.837 288 P CA -0.194 62.973 63.100 0.112 0.000 0.953 288 P CB 0.061 31.836 31.700 0.125 0.000 1.870 289 L N -2.755 118.525 121.223 0.096 0.000 2.600 289 L HA 1.031 5.370 4.340 -0.003 0.000 0.257 289 L C -1.379 175.547 176.870 0.093 0.000 1.048 289 L CA -1.432 53.460 54.840 0.087 0.000 0.869 289 L CB 1.319 43.427 42.059 0.080 0.000 1.482 289 L HN -0.089 nan 8.230 nan 0.000 0.408 290 A N -0.841 122.052 122.820 0.122 0.000 2.604 290 A HA 1.005 5.324 4.320 -0.003 0.000 0.295 290 A C -0.596 177.104 177.584 0.192 0.000 1.067 290 A CA 0.082 52.224 52.037 0.174 0.000 0.683 290 A CB 1.394 20.533 19.000 0.231 0.000 1.281 290 A HN 1.571 nan 8.150 nan 0.000 0.407 291 G N -0.662 108.248 108.800 0.183 0.000 2.749 291 G HA2 0.706 4.664 3.960 -0.003 0.000 0.300 291 G HA3 0.706 4.664 3.960 -0.003 0.000 0.300 291 G C 0.203 175.166 174.900 0.105 0.000 1.352 291 G CA 0.079 45.256 45.100 0.129 0.000 0.789 291 G HN 1.571 nan 8.290 nan 0.000 0.509 292 G N -1.470 107.318 108.800 -0.020 0.000 2.690 292 G HA2 0.352 4.311 3.960 -0.003 0.000 0.239 292 G HA3 0.352 4.311 3.960 -0.003 0.000 0.239 292 G C -0.040 174.822 174.900 -0.063 0.000 1.233 292 G CA -0.073 44.953 45.100 -0.124 0.000 0.847 292 G HN 0.883 nan 8.290 nan 0.000 0.588 293 Y N 0.890 121.079 120.300 -0.183 0.000 2.881 293 Y HA 0.229 4.777 4.550 -0.003 0.000 0.335 293 Y C 0.680 176.542 175.900 -0.064 0.000 1.263 293 Y CA 0.890 58.927 58.100 -0.106 0.000 1.572 293 Y CB 0.427 38.816 38.460 -0.119 0.000 1.237 293 Y HN 0.432 nan 8.280 nan 0.000 0.568 294 S N 6.693 121.956 115.700 -0.729 0.000 2.605 294 S HA 0.322 4.790 4.470 -0.003 0.000 0.308 294 S C 0.751 174.934 174.600 -0.695 0.000 1.113 294 S CA -0.844 57.055 58.200 -0.501 0.000 1.049 294 S CB 1.114 64.168 63.200 -0.245 0.000 1.001 294 S HN 0.972 nan 8.310 nan 0.000 0.480 295 R N 3.639 123.889 120.500 -0.416 0.000 2.073 295 R HA -0.031 4.308 4.340 -0.003 0.000 0.234 295 R C 1.896 178.108 176.300 -0.147 0.000 1.134 295 R CA 1.994 57.968 56.100 -0.210 0.000 0.952 295 R CB -0.601 29.709 30.300 0.017 0.000 0.850 295 R HN 0.589 nan 8.270 nan 0.000 0.433 296 V N 0.886 120.733 119.914 -0.112 0.000 2.358 296 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 296 V C 2.060 178.106 176.094 -0.082 0.000 1.047 296 V CA 1.751 64.009 62.300 -0.071 0.000 1.035 296 V CB -0.211 31.584 31.823 -0.045 0.000 0.658 296 V HN 0.435 nan 8.190 nan 0.000 0.452 297 L N 0.812 121.968 121.223 -0.112 0.000 2.156 297 L HA -0.039 4.300 4.340 -0.003 0.000 0.208 297 L C 2.085 178.898 176.870 -0.096 0.000 1.095 297 L CA 1.943 56.728 54.840 -0.091 0.000 0.770 297 L CB -1.015 40.990 42.059 -0.089 0.000 0.914 297 L HN 0.341 nan 8.230 nan 0.000 0.439 298 N N 0.279 118.893 118.700 -0.143 0.000 2.142 298 N HA -0.085 4.653 4.740 -0.003 0.000 0.186 298 N C 1.879 177.354 175.510 -0.058 0.000 1.023 298 N CA 1.550 54.536 53.050 -0.106 0.000 0.852 298 N CB -0.521 37.880 38.487 -0.144 0.000 0.998 298 N HN 0.490 nan 8.380 nan 0.000 0.424 299 A N 0.744 123.530 122.820 -0.057 0.000 1.902 299 A HA 0.005 4.323 4.320 -0.003 0.000 0.217 299 A C 2.308 179.873 177.584 -0.030 0.000 1.181 299 A CA 1.964 53.983 52.037 -0.031 0.000 0.623 299 A CB -0.886 18.098 19.000 -0.026 0.000 0.818 299 A HN 0.318 nan 8.150 nan 0.000 0.443 300 A N -0.948 121.849 122.820 -0.037 0.000 1.873 300 A HA -0.161 4.158 4.320 -0.003 0.000 0.215 300 A C 2.319 179.882 177.584 -0.036 0.000 1.186 300 A CA 1.639 53.655 52.037 -0.035 0.000 0.616 300 A CB -1.326 17.653 19.000 -0.036 0.000 0.823 300 A HN 0.598 nan 8.150 nan 0.000 0.442 301 C N -0.852 118.426 119.300 -0.037 0.000 2.413 301 C HA -0.141 4.317 4.460 -0.003 0.000 0.276 301 C C 2.864 177.839 174.990 -0.025 0.000 1.248 301 C CA 1.312 60.311 59.018 -0.032 0.000 1.742 301 C CB -1.319 26.404 27.740 -0.028 0.000 2.017 301 C HN 0.784 nan 8.230 nan 0.000 0.481 302 Q N 0.850 120.637 119.800 -0.021 0.000 2.030 302 Q HA -0.275 4.063 4.340 -0.003 0.000 0.204 302 Q C 2.400 178.390 176.000 -0.016 0.000 0.986 302 Q CA 1.924 57.719 55.803 -0.014 0.000 0.843 302 Q CB -0.240 28.493 28.738 -0.008 0.000 0.904 302 Q HN 0.532 nan 8.270 nan 0.000 0.420 303 R N 0.313 120.801 120.500 -0.020 0.000 2.094 303 R HA -0.191 4.147 4.340 -0.003 0.000 0.239 303 R C 2.160 178.443 176.300 -0.028 0.000 1.137 303 R CA 1.743 57.830 56.100 -0.022 0.000 0.943 303 R CB -0.957 29.328 30.300 -0.024 0.000 0.850 303 R HN 0.410 nan 8.270 nan 0.000 0.433 304 L N 0.078 121.280 121.223 -0.036 0.000 2.201 304 L HA 0.077 4.416 4.340 -0.003 0.000 0.212 304 L C 2.065 178.913 176.870 -0.036 0.000 1.105 304 L CA 2.006 56.819 54.840 -0.045 0.000 0.775 304 L CB -0.747 41.277 42.059 -0.058 0.000 0.913 304 L HN 0.343 nan 8.230 nan 0.000 0.440 305 A N -0.831 121.974 122.820 -0.026 0.000 2.014 305 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 305 A C 2.348 179.923 177.584 -0.014 0.000 1.163 305 A CA 1.153 53.180 52.037 -0.017 0.000 0.652 305 A CB -0.407 18.587 19.000 -0.010 0.000 0.808 305 A HN 0.458 nan 8.150 nan 0.000 0.449 306 R N -0.550 119.941 120.500 -0.015 0.000 2.193 306 R HA 0.083 4.422 4.340 -0.003 0.000 0.213 306 R C 2.100 178.391 176.300 -0.016 0.000 1.055 306 R CA 0.830 56.923 56.100 -0.013 0.000 0.995 306 R CB -0.284 30.009 30.300 -0.011 0.000 0.893 306 R HN 0.460 nan 8.270 nan 0.000 0.459 307 A N 0.359 123.166 122.820 -0.023 0.000 2.168 307 A HA 0.125 4.443 4.320 -0.003 0.000 0.215 307 A C 1.519 179.089 177.584 -0.023 0.000 1.152 307 A CA 1.173 53.194 52.037 -0.027 0.000 0.716 307 A CB -0.113 18.864 19.000 -0.038 0.000 0.794 307 A HN 0.465 nan 8.150 nan 0.000 0.465 308 G N -2.275 106.514 108.800 -0.018 0.000 2.184 308 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.206 308 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.206 308 G C 0.151 175.044 174.900 -0.011 0.000 0.995 308 G CA -0.055 45.038 45.100 -0.012 0.000 0.651 308 G HN 0.726 nan 8.290 nan 0.000 0.511 309 V N 1.284 121.186 119.914 -0.021 0.000 2.715 309 V HA 0.438 4.556 4.120 -0.003 0.000 0.299 309 V C 0.981 177.070 176.094 -0.008 0.000 1.054 309 V CA -0.342 61.945 62.300 -0.021 0.000 1.077 309 V CB 1.795 33.588 31.823 -0.050 0.000 0.972 309 V HN 0.234 nan 8.190 nan 0.000 0.484 310 V N 6.584 126.502 119.914 0.005 0.000 2.334 310 V HA 0.315 4.434 4.120 -0.003 0.000 0.267 310 V C -0.156 175.946 176.094 0.014 0.000 1.040 310 V CA -0.313 61.995 62.300 0.012 0.000 0.866 310 V CB 0.850 32.686 31.823 0.021 0.000 1.019 310 V HN 0.566 nan 8.190 nan 0.000 0.468 311 L N 6.165 127.392 121.223 0.007 0.000 2.275 311 L HA 0.574 4.913 4.340 -0.003 0.000 0.288 311 L C -0.164 176.714 176.870 0.013 0.000 1.046 311 L CA -0.052 54.792 54.840 0.008 0.000 0.805 311 L CB 1.724 43.781 42.059 -0.003 0.000 1.193 311 L HN 0.330 nan 8.230 nan 0.000 0.426 312 V N 2.065 121.990 119.914 0.018 0.000 2.444 312 V HA 0.637 4.756 4.120 -0.003 0.000 0.294 312 V C 0.002 176.109 176.094 0.021 0.000 1.022 312 V CA -0.397 61.914 62.300 0.019 0.000 0.850 312 V CB 1.790 33.626 31.823 0.023 0.000 0.992 312 V HN 0.809 nan 8.190 nan 0.000 0.426 313 T N 3.283 117.847 114.554 0.017 0.000 2.916 313 T HA 0.758 5.107 4.350 -0.003 0.000 0.292 313 T C -0.138 174.573 174.700 0.018 0.000 1.055 313 T CA -0.001 62.112 62.100 0.022 0.000 1.009 313 T CB 1.694 70.576 68.868 0.023 0.000 1.118 313 T HN 1.002 nan 8.240 nan 0.000 0.497 314 A N 1.613 124.450 122.820 0.030 0.000 2.425 314 A HA 0.617 4.936 4.320 -0.003 0.000 0.249 314 A C 1.445 179.031 177.584 0.003 0.000 1.084 314 A CA 0.263 52.312 52.037 0.021 0.000 0.781 314 A CB -0.073 18.949 19.000 0.037 0.000 1.019 314 A HN 1.144 nan 8.150 nan 0.000 0.490 315 A N 1.792 124.596 122.820 -0.027 0.000 2.119 315 A HA 0.488 4.807 4.320 -0.003 0.000 0.216 315 A C 1.369 178.916 177.584 -0.061 0.000 1.152 315 A CA 1.260 53.270 52.037 -0.046 0.000 0.708 315 A CB -0.835 18.111 19.000 -0.090 0.000 0.805 315 A HN 2.816 nan 8.150 nan 0.000 0.460 316 G N -1.036 107.718 108.800 -0.077 0.000 2.617 316 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.686 316 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.686 316 G C -0.765 173.970 174.900 -0.275 0.000 1.214 316 G CA -0.320 44.685 45.100 -0.159 0.000 0.796 316 G HN 0.196 nan 8.290 nan 0.000 0.654 317 N N 0.245 118.551 118.700 -0.657 0.000 2.546 317 N HA 0.347 5.086 4.740 -0.003 0.000 0.286 317 N C 0.332 175.406 175.510 -0.727 0.000 1.259 317 N CA -0.176 52.526 53.050 -0.580 0.000 0.939 317 N CB -0.040 38.139 38.487 -0.512 0.000 1.243 317 N HN 0.408 nan 8.380 nan 0.000 0.511 318 F N -0.179 119.694 119.950 -0.129 0.000 2.661 318 F HA 0.324 4.850 4.527 -0.002 0.000 0.306 318 F C 1.071 176.883 175.800 0.021 0.000 1.094 318 F CA -0.610 57.349 58.000 -0.069 0.000 1.254 318 F CB 0.233 39.152 39.000 -0.135 0.000 1.040 318 F HN -0.064 nan 8.300 nan 0.000 0.562 319 R N 2.147 122.756 120.500 0.180 0.000 3.158 319 R HA -0.240 4.098 4.340 -0.003 0.000 0.244 319 R C -1.278 175.146 176.300 0.207 0.000 0.900 319 R CA 0.583 56.882 56.100 0.331 0.000 0.618 319 R CB -1.415 29.078 30.300 0.320 0.000 1.061 319 R HN 0.381 nan 8.270 nan 0.000 0.471 320 D N -0.681 119.555 120.400 -0.272 0.000 2.583 320 D HA 0.151 4.789 4.640 -0.003 0.000 0.248 320 D C -1.428 174.342 176.300 -0.883 0.000 1.209 320 D CA -0.644 53.142 54.000 -0.357 0.000 0.848 320 D CB 1.351 42.232 40.800 0.136 0.000 1.431 320 D HN 0.176 nan 8.370 nan 0.000 0.436 321 D N 0.744 120.878 120.400 -0.444 0.000 2.451 321 D HA 0.159 4.797 4.640 -0.003 0.000 0.254 321 D C 0.844 177.156 176.300 0.019 0.000 1.204 321 D CA 0.185 54.063 54.000 -0.203 0.000 0.896 321 D CB 1.068 41.894 40.800 0.044 0.000 1.136 321 D HN 0.405 nan 8.370 nan 0.000 0.499 322 A N 3.661 126.473 122.820 -0.013 0.000 2.076 322 A HA -0.196 4.122 4.320 -0.003 0.000 0.220 322 A C 2.402 180.109 177.584 0.206 0.000 1.160 322 A CA 0.824 52.940 52.037 0.132 0.000 0.653 322 A CB -0.493 18.523 19.000 0.028 0.000 0.801 322 A HN 0.776 nan 8.150 nan 0.000 0.455 323 c N -0.854 117.815 118.600 0.115 0.000 2.430 323 c HA 0.017 4.585 4.570 -0.003 0.000 0.288 323 c C 1.969 176.096 174.090 0.063 0.000 1.448 323 c CA 0.779 57.160 56.329 0.087 0.000 1.784 323 c CB -1.529 41.004 42.510 0.039 0.000 1.776 323 c HN 0.611 nan 8.230 nan 0.000 0.547 324 L N -1.719 119.504 121.223 0.001 0.000 2.628 324 L HA 0.227 4.566 4.340 -0.003 0.000 0.229 324 L C -0.416 176.167 176.870 -0.478 0.000 1.137 324 L CA 0.222 54.913 54.840 -0.249 0.000 0.909 324 L CB -0.311 41.498 42.059 -0.417 0.000 1.137 324 L HN 0.320 nan 8.230 nan 0.000 0.470 325 Y N -1.484 118.854 120.300 0.063 0.000 2.462 325 Y HA 0.499 5.048 4.550 -0.002 0.000 0.346 325 Y C 0.200 176.121 175.900 0.035 0.000 0.976 325 Y CA -0.713 57.408 58.100 0.034 0.000 1.044 325 Y CB 2.090 40.570 38.460 0.034 0.000 1.230 325 Y HN -0.256 nan 8.280 nan 0.000 0.455 326 S N 2.552 118.326 115.700 0.124 0.000 2.532 326 S HA 0.347 4.815 4.470 -0.003 0.000 0.301 326 S C -2.165 172.468 174.600 0.055 0.000 1.083 326 S CA -1.524 56.690 58.200 0.022 0.000 1.025 326 S CB 1.649 64.774 63.200 -0.126 0.000 1.056 326 S HN 0.423 nan 8.310 nan 0.000 0.494 327 P HA 0.071 nan 4.420 nan 0.000 0.239 327 P C 0.977 178.296 177.300 0.032 0.000 1.184 327 P CA 0.344 63.450 63.100 0.010 0.000 0.760 327 P CB -0.032 31.674 31.700 0.010 0.000 0.884 328 A N 0.808 123.670 122.820 0.070 0.000 1.917 328 A HA -0.237 4.082 4.320 -0.003 0.000 0.219 328 A C 2.216 179.844 177.584 0.072 0.000 1.182 328 A CA 2.466 54.548 52.037 0.074 0.000 0.633 328 A CB -1.549 17.519 19.000 0.112 0.000 0.819 328 A HN 0.381 nan 8.150 nan 0.000 0.448 329 S N -0.416 115.344 115.700 0.099 0.000 2.607 329 S HA 0.465 4.933 4.470 -0.003 0.000 0.224 329 S C 0.892 175.543 174.600 0.085 0.000 0.969 329 S CA 0.249 58.518 58.200 0.116 0.000 0.927 329 S CB -0.660 62.670 63.200 0.216 0.000 0.772 329 S HN 0.938 nan 8.310 nan 0.000 0.533 330 A N 4.421 127.268 122.820 0.044 0.000 2.522 330 A HA 0.419 4.737 4.320 -0.003 0.000 0.256 330 A C -1.687 175.913 177.584 0.027 0.000 1.086 330 A CA -1.380 50.672 52.037 0.025 0.000 0.763 330 A CB -0.343 18.657 19.000 0.001 0.000 1.024 330 A HN 0.378 nan 8.150 nan 0.000 0.502 331 P HA 0.028 nan 4.420 nan 0.000 0.265 331 P C 0.014 177.322 177.300 0.013 0.000 1.187 331 P CA 0.610 63.723 63.100 0.023 0.000 0.766 331 P CB 0.741 32.456 31.700 0.024 0.000 0.820 332 E N -1.714 118.492 120.200 0.011 0.000 4.280 332 E HA -0.123 4.225 4.350 -0.003 0.000 0.363 332 E C 0.098 176.702 176.600 0.006 0.000 0.588 332 E CA 0.751 57.155 56.400 0.007 0.000 1.520 332 E CB -2.030 27.672 29.700 0.003 0.000 1.861 332 E HN 0.343 nan 8.360 nan 0.000 0.402 333 V N 2.467 122.385 119.914 0.006 0.000 2.649 333 V HA 0.237 4.355 4.120 -0.003 0.000 0.292 333 V C 1.049 177.147 176.094 0.006 0.000 1.055 333 V CA -0.131 62.173 62.300 0.006 0.000 1.023 333 V CB 1.081 32.907 31.823 0.005 0.000 0.992 333 V HN 0.093 nan 8.190 nan 0.000 0.480 334 I N 4.053 124.627 120.570 0.006 0.000 2.308 334 I HA 0.162 4.330 4.170 -0.003 0.000 0.293 334 I C 0.441 176.554 176.117 -0.007 0.000 1.078 334 I CA 0.273 61.575 61.300 0.003 0.000 1.292 334 I CB 0.680 38.686 38.000 0.011 0.000 1.423 334 I HN 0.603 nan 8.210 nan 0.000 0.493 335 T N 6.165 120.706 114.554 -0.023 0.000 2.806 335 T HA 0.420 4.769 4.350 -0.003 0.000 0.290 335 T C -0.051 174.595 174.700 -0.091 0.000 0.966 335 T CA -0.408 61.666 62.100 -0.042 0.000 1.060 335 T CB 1.400 70.243 68.868 -0.042 0.000 0.927 335 T HN 0.177 nan 8.240 nan 0.000 0.485 336 V N 2.876 122.735 119.914 -0.090 0.000 2.444 336 V HA 0.696 4.815 4.120 -0.003 0.000 0.294 336 V C 0.705 176.703 176.094 -0.159 0.000 1.022 336 V CA -0.895 61.331 62.300 -0.124 0.000 0.850 336 V CB 1.749 33.552 31.823 -0.033 0.000 0.992 336 V HN 1.021 nan 8.190 nan 0.000 0.426 337 G N 2.715 111.302 108.800 -0.355 0.000 2.488 337 G HA2 0.723 4.682 3.960 -0.003 0.000 0.318 337 G HA3 0.723 4.682 3.960 -0.003 0.000 0.318 337 G C -0.478 174.517 174.900 0.159 0.000 1.188 337 G CA -0.262 44.705 45.100 -0.221 0.000 0.944 337 G HN 1.097 nan 8.290 nan 0.000 0.495 338 A N 0.224 123.227 122.820 0.304 0.000 2.330 338 A HA 0.822 5.140 4.320 -0.003 0.000 0.327 338 A C 0.331 178.043 177.584 0.213 0.000 1.155 338 A CA -0.316 51.862 52.037 0.235 0.000 0.803 338 A CB 1.109 20.191 19.000 0.136 0.000 1.208 338 A HN 1.229 nan 8.150 nan 0.000 0.477 339 T N -0.016 114.630 114.554 0.154 0.000 2.932 339 T HA 0.645 4.994 4.350 -0.003 0.000 0.289 339 T C -0.036 174.725 174.700 0.102 0.000 1.039 339 T CA -0.892 61.223 62.100 0.025 0.000 1.024 339 T CB 1.253 70.117 68.868 -0.007 0.000 1.090 339 T HN 0.752 nan 8.240 nan 0.000 0.496 340 N N 0.566 119.242 118.700 -0.041 0.000 2.566 340 N HA 0.519 5.257 4.740 -0.003 0.000 0.299 340 N C 1.381 176.611 175.510 -0.468 0.000 1.277 340 N CA -0.580 52.386 53.050 -0.140 0.000 0.965 340 N CB -0.171 38.186 38.487 -0.216 0.000 1.142 340 N HN 0.740 nan 8.380 nan 0.000 0.596 341 A N -1.397 120.768 122.820 -1.091 0.000 2.178 341 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 341 A C 1.188 178.440 177.584 -0.552 0.000 1.157 341 A CA 1.140 52.335 52.037 -1.403 0.000 0.689 341 A CB -0.681 17.432 19.000 -1.478 0.000 0.787 341 A HN 0.646 nan 8.150 nan 0.000 0.465 342 Q N -0.154 119.419 119.800 -0.378 0.000 2.246 342 Q HA 0.130 4.468 4.340 -0.003 0.000 0.202 342 Q C -0.322 175.572 176.000 -0.176 0.000 0.883 342 Q CA 0.271 55.936 55.803 -0.229 0.000 0.952 342 Q CB 0.192 28.809 28.738 -0.201 0.000 1.078 342 Q HN 0.517 nan 8.270 nan 0.000 0.493 343 D N 0.155 120.462 120.400 -0.156 0.000 2.911 343 D HA -0.159 4.480 4.640 -0.003 0.000 0.227 343 D C -0.545 175.638 176.300 -0.195 0.000 1.164 343 D CA 0.868 54.803 54.000 -0.108 0.000 0.782 343 D CB -0.315 40.446 40.800 -0.065 0.000 1.094 343 D HN 0.283 nan 8.370 nan 0.000 0.425 344 Q N -0.633 119.012 119.800 -0.257 0.000 2.257 344 Q HA 0.487 4.825 4.340 -0.003 0.000 0.262 344 Q C -2.336 173.356 176.000 -0.513 0.000 0.997 344 Q CA -1.887 53.679 55.803 -0.394 0.000 0.873 344 Q CB 0.921 29.447 28.738 -0.355 0.000 1.312 344 Q HN -0.037 nan 8.270 nan 0.000 0.450 345 P HA -0.043 nan 4.420 nan 0.000 0.265 345 P C -0.403 176.462 177.300 -0.726 0.000 1.187 345 P CA 0.062 62.587 63.100 -0.958 0.000 0.766 345 P CB 0.381 30.879 31.700 -2.004 0.000 0.820 346 V N 4.133 123.855 119.914 -0.320 0.000 2.521 346 V HA 0.029 4.147 4.120 -0.003 0.000 0.286 346 V C 0.850 176.951 176.094 0.012 0.000 1.034 346 V CA 0.827 63.056 62.300 -0.119 0.000 1.045 346 V CB 0.070 31.894 31.823 0.003 0.000 0.974 346 V HN 0.517 nan 8.190 nan 0.000 0.480 347 T N 7.263 121.868 114.554 0.085 0.000 3.145 347 T HA 0.338 4.686 4.350 -0.003 0.000 0.348 347 T C 1.072 175.855 174.700 0.139 0.000 1.299 347 T CA -0.247 61.997 62.100 0.241 0.000 1.037 347 T CB 0.238 69.279 68.868 0.289 0.000 1.122 347 T HN 0.432 nan 8.240 nan 0.000 0.600 348 L N 1.742 123.039 121.223 0.125 0.000 2.465 348 L HA 0.229 4.567 4.340 -0.003 0.000 0.224 348 L C 1.779 178.681 176.870 0.053 0.000 1.145 348 L CA 0.741 55.619 54.840 0.065 0.000 0.834 348 L CB -0.162 41.915 42.059 0.030 0.000 0.944 348 L HN 0.813 nan 8.230 nan 0.000 0.451 349 G N -1.841 107.002 108.800 0.072 0.000 2.307 349 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.077 349 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.077 349 G C 0.635 175.572 174.900 0.061 0.000 0.867 349 G CA 0.247 45.380 45.100 0.055 0.000 1.246 349 G HN -0.052 nan 8.290 nan 0.000 0.489 350 T N 1.298 115.885 114.554 0.055 0.000 3.014 350 T HA 0.386 4.734 4.350 -0.003 0.000 0.263 350 T C 1.555 176.298 174.700 0.072 0.000 1.078 350 T CA 0.976 63.108 62.100 0.053 0.000 1.135 350 T CB -0.090 68.808 68.868 0.050 0.000 0.895 350 T HN 0.266 nan 8.240 nan 0.000 0.480 351 L N -0.179 121.096 121.223 0.088 0.000 2.902 351 L HA 0.797 5.135 4.340 -0.003 0.000 0.229 351 L C 1.059 178.033 176.870 0.174 0.000 1.324 351 L CA -0.698 54.212 54.840 0.117 0.000 1.230 351 L CB 0.270 42.375 42.059 0.076 0.000 2.134 351 L HN 0.384 nan 8.230 nan 0.000 0.567 352 G N -1.193 107.716 108.800 0.183 0.000 2.352 352 G HA2 0.144 4.102 3.960 -0.003 0.000 0.283 352 G HA3 0.144 4.102 3.960 -0.003 0.000 0.283 352 G C -1.152 173.916 174.900 0.280 0.000 1.308 352 G CA -0.251 45.020 45.100 0.285 0.000 0.892 352 G HN 0.513 nan 8.290 nan 0.000 0.504 353 T N 0.221 114.982 114.554 0.345 0.000 2.932 353 T HA 0.390 4.739 4.350 -0.003 0.000 0.312 353 T C 0.744 175.695 174.700 0.418 0.000 1.071 353 T CA 0.063 62.343 62.100 0.301 0.000 1.128 353 T CB -0.092 68.971 68.868 0.326 0.000 0.984 353 T HN 0.533 nan 8.240 nan 0.000 0.549 354 N N 1.929 120.730 118.700 0.167 0.000 2.424 354 N HA 0.534 5.272 4.740 -0.003 0.000 0.257 354 N C -0.372 175.226 175.510 0.146 0.000 1.250 354 N CA -0.255 52.770 53.050 -0.042 0.000 0.946 354 N CB 0.304 38.700 38.487 -0.152 0.000 1.175 354 N HN 0.647 nan 8.380 nan 0.000 0.477 355 F N -2.770 117.315 119.950 0.224 0.000 2.894 355 F HA 0.879 5.404 4.527 -0.003 0.000 0.332 355 F C 0.628 176.438 175.800 0.017 0.000 1.192 355 F CA -0.823 57.245 58.000 0.114 0.000 0.980 355 F CB 0.512 39.572 39.000 0.099 0.000 1.448 355 F HN 0.642 nan 8.300 nan 0.000 0.514 356 G N 0.323 109.265 108.800 0.236 0.000 2.592 356 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.684 356 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.684 356 G C 0.251 175.184 174.900 0.055 0.000 1.291 356 G CA -0.272 44.919 45.100 0.153 0.000 0.891 356 G HN 1.304 nan 8.290 nan 0.000 0.544 357 R N -0.979 119.552 120.500 0.052 0.000 2.159 357 R HA -0.054 4.285 4.340 -0.003 0.000 0.237 357 R C 2.259 178.572 176.300 0.022 0.000 1.131 357 R CA 2.372 58.491 56.100 0.032 0.000 0.982 357 R CB -0.913 29.407 30.300 0.034 0.000 0.868 357 R HN 0.548 nan 8.270 nan 0.000 0.453 358 c N 1.291 119.907 118.600 0.026 0.000 2.432 358 c HA 0.131 4.700 4.570 -0.003 0.000 0.282 358 c C 1.085 175.169 174.090 -0.010 0.000 1.388 358 c CA -0.165 56.177 56.329 0.021 0.000 1.777 358 c CB -0.561 41.975 42.510 0.043 0.000 1.882 358 c HN 0.242 nan 8.230 nan 0.000 0.520 359 V N 1.812 121.701 119.914 -0.042 0.000 2.583 359 V HA 0.107 4.226 4.120 -0.003 0.000 0.287 359 V C 0.705 176.738 176.094 -0.102 0.000 1.051 359 V CA 0.554 62.780 62.300 -0.123 0.000 1.010 359 V CB 1.151 32.825 31.823 -0.248 0.000 0.988 359 V HN 0.392 nan 8.190 nan 0.000 0.478 360 D N 2.730 123.063 120.400 -0.112 0.000 2.338 360 D HA 0.243 4.882 4.640 -0.003 0.000 0.224 360 D C 0.281 176.553 176.300 -0.046 0.000 0.967 360 D CA 0.817 54.785 54.000 -0.053 0.000 0.896 360 D CB 0.984 41.768 40.800 -0.027 0.000 1.028 360 D HN 0.538 nan 8.370 nan 0.000 0.493 361 L N -3.522 117.633 121.223 -0.114 0.000 2.892 361 L HA 0.506 4.844 4.340 -0.003 0.000 0.269 361 L C -1.600 175.149 176.870 -0.201 0.000 1.058 361 L CA -0.989 53.824 54.840 -0.046 0.000 0.923 361 L CB 1.364 43.455 42.059 0.054 0.000 1.518 361 L HN -0.329 nan 8.230 nan 0.000 0.402 362 F N 0.583 120.567 119.950 0.058 0.000 2.497 362 F HA 0.951 5.477 4.527 -0.003 0.000 0.331 362 F C 0.588 176.407 175.800 0.033 0.000 1.060 362 F CA 0.047 58.080 58.000 0.054 0.000 0.989 362 F CB 2.082 41.122 39.000 0.068 0.000 1.245 362 F HN 0.855 nan 8.300 nan 0.000 0.486 363 A N 1.091 124.035 122.820 0.207 0.000 2.608 363 A HA 0.680 4.999 4.320 -0.003 0.000 0.292 363 A C -3.048 174.519 177.584 -0.029 0.000 1.066 363 A CA -1.821 50.250 52.037 0.056 0.000 0.676 363 A CB 1.117 20.136 19.000 0.031 0.000 1.277 363 A HN 0.374 nan 8.150 nan 0.000 0.413 364 P HA 0.227 nan 4.420 nan 0.000 0.260 364 P C 0.684 177.869 177.300 -0.192 0.000 1.185 364 P CA 1.153 64.071 63.100 -0.303 0.000 0.763 364 P CB 0.489 31.623 31.700 -0.942 0.000 0.776 365 G N 2.336 111.192 108.800 0.093 0.000 4.658 365 G HA2 0.093 4.052 3.960 -0.003 0.000 0.279 365 G HA3 0.093 4.052 3.960 -0.003 0.000 0.279 365 G C -0.348 174.664 174.900 0.187 0.000 0.997 365 G CA -0.009 45.174 45.100 0.139 0.000 0.765 365 G HN 0.450 nan 8.290 nan 0.000 0.442 366 E N 1.033 121.417 120.200 0.306 0.000 2.293 366 E HA 0.356 4.705 4.350 -0.003 0.000 0.270 366 E C -0.825 176.009 176.600 0.389 0.000 0.879 366 E CA -0.695 55.863 56.400 0.263 0.000 0.756 366 E CB 1.376 31.165 29.700 0.149 0.000 1.208 366 E HN 0.048 nan 8.360 nan 0.000 0.428 367 D N 2.486 123.038 120.400 0.253 0.000 2.802 367 D HA -0.178 4.461 4.640 -0.003 0.000 0.229 367 D C -0.422 176.102 176.300 0.373 0.000 1.203 367 D CA 0.855 55.017 54.000 0.269 0.000 0.712 367 D CB -0.765 40.168 40.800 0.221 0.000 0.973 367 D HN 0.299 nan 8.370 nan 0.000 0.407 368 I N 1.341 122.077 120.570 0.277 0.000 2.304 368 I HA 0.244 4.412 4.170 -0.003 0.000 0.291 368 I C 1.268 177.563 176.117 0.296 0.000 1.018 368 I CA -0.764 60.680 61.300 0.241 0.000 1.260 368 I CB 0.658 38.826 38.000 0.279 0.000 1.390 368 I HN 0.020 nan 8.210 nan 0.000 0.475 369 I N 6.030 126.715 120.570 0.191 0.000 2.452 369 I HA 0.457 4.626 4.170 -0.003 0.000 0.287 369 I C 0.910 177.095 176.117 0.112 0.000 1.079 369 I CA 0.341 61.762 61.300 0.202 0.000 1.387 369 I CB 0.848 38.923 38.000 0.124 0.000 1.404 369 I HN 0.719 nan 8.210 nan 0.000 0.522 370 G N 3.830 112.685 108.800 0.092 0.000 2.788 370 G HA2 0.698 4.657 3.960 -0.003 0.000 0.293 370 G HA3 0.698 4.657 3.960 -0.003 0.000 0.293 370 G C -1.265 173.560 174.900 -0.126 0.000 1.392 370 G CA -0.735 44.212 45.100 -0.255 0.000 0.810 370 G HN 0.737 nan 8.290 nan 0.000 0.508 371 A N -0.096 122.473 122.820 -0.419 0.000 2.511 371 A HA 0.553 4.872 4.320 -0.003 0.000 0.242 371 A C 0.759 178.067 177.584 -0.460 0.000 1.069 371 A CA 0.756 52.332 52.037 -0.768 0.000 0.763 371 A CB 0.314 18.657 19.000 -1.095 0.000 1.001 371 A HN 1.410 nan 8.150 nan 0.000 0.498 372 S N 0.696 116.154 115.700 -0.402 0.000 2.525 372 S HA 0.408 4.876 4.470 -0.003 0.000 0.290 372 S C 1.133 175.688 174.600 -0.074 0.000 1.152 372 S CA -0.034 58.106 58.200 -0.100 0.000 1.072 372 S CB 0.907 64.140 63.200 0.055 0.000 1.027 372 S HN 1.351 nan 8.310 nan 0.000 0.500 373 S N 3.752 119.459 115.700 0.013 0.000 2.631 373 S HA 0.043 4.512 4.470 -0.003 0.000 0.217 373 S C 1.134 175.796 174.600 0.103 0.000 0.958 373 S CA -0.157 58.069 58.200 0.044 0.000 0.920 373 S CB -0.514 62.698 63.200 0.020 0.000 0.776 373 S HN 0.822 nan 8.310 nan 0.000 0.517 374 Y N 2.121 122.438 120.300 0.028 0.000 2.263 374 Y HA 0.100 4.649 4.550 -0.001 0.000 0.292 374 Y C 1.146 177.070 175.900 0.040 0.000 1.130 374 Y CA 0.685 58.805 58.100 0.033 0.000 1.179 374 Y CB 0.109 38.591 38.460 0.037 0.000 0.998 374 Y HN 0.691 nan 8.280 nan 0.000 0.532 375 C N -1.841 117.589 119.300 0.217 0.000 3.321 375 C HA 0.484 4.942 4.460 -0.003 0.000 0.329 375 C C 1.384 176.435 174.990 0.102 0.000 1.394 375 C CA -0.216 58.873 59.018 0.118 0.000 1.291 375 C CB 1.022 28.854 27.740 0.152 0.000 1.606 375 C HN 0.316 nan 8.230 nan 0.000 0.463 376 S N -0.138 115.537 115.700 -0.042 0.000 2.489 376 S HA 0.008 4.476 4.470 -0.003 0.000 0.228 376 S C 0.949 175.149 174.600 -0.666 0.000 0.995 376 S CA 1.276 59.305 58.200 -0.285 0.000 0.934 376 S CB -0.783 62.309 63.200 -0.180 0.000 0.771 376 S HN 1.388 nan 8.310 nan 0.000 0.522 377 T N -1.652 112.734 114.554 -0.279 0.000 3.182 377 T HA 0.426 4.775 4.350 -0.003 0.000 0.277 377 T C 0.279 175.030 174.700 0.084 0.000 1.013 377 T CA -0.530 61.478 62.100 -0.153 0.000 0.900 377 T CB -0.924 67.941 68.868 -0.005 0.000 1.098 377 T HN 0.261 nan 8.240 nan 0.000 0.543 378 C N 1.608 120.977 119.300 0.115 0.000 2.459 378 C HA 0.782 5.240 4.460 -0.003 0.000 0.374 378 C C -0.248 174.776 174.990 0.057 0.000 1.241 378 C CA -0.602 58.541 59.018 0.209 0.000 2.352 378 C CB -0.460 27.414 27.740 0.224 0.000 2.490 378 C HN 0.582 nan 8.230 nan 0.000 0.583 379 F N 0.893 120.925 119.950 0.136 0.000 2.603 379 F HA 0.775 5.305 4.527 0.005 0.000 0.317 379 F C 0.092 175.937 175.800 0.076 0.000 1.066 379 F CA -0.610 57.449 58.000 0.098 0.000 0.941 379 F CB 1.610 40.656 39.000 0.077 0.000 1.291 379 F HN 0.336 nan 8.300 nan 0.000 0.472 380 V N 0.599 120.680 119.914 0.278 0.000 3.178 380 V HA 0.569 4.687 4.120 -0.003 0.000 0.302 380 V C -1.496 174.735 176.094 0.230 0.000 1.262 380 V CA -0.476 61.938 62.300 0.189 0.000 1.030 380 V CB 2.464 34.358 31.823 0.117 0.000 1.074 380 V HN 0.694 nan 8.190 nan 0.000 0.438 381 S N 3.565 119.349 115.700 0.140 0.000 2.438 381 S HA 0.699 5.168 4.470 -0.003 0.000 0.316 381 S C -0.706 173.907 174.600 0.021 0.000 1.084 381 S CA -0.358 57.926 58.200 0.140 0.000 1.107 381 S CB 0.895 64.169 63.200 0.123 0.000 0.981 381 S HN 0.752 nan 8.310 nan 0.000 0.466 382 Q N 1.929 121.695 119.800 -0.057 0.000 2.433 382 Q HA 0.666 5.004 4.340 -0.003 0.000 0.279 382 Q C -1.305 174.681 176.000 -0.023 0.000 1.105 382 Q CA -0.778 54.910 55.803 -0.193 0.000 0.815 382 Q CB 2.383 30.736 28.738 -0.642 0.000 1.403 382 Q HN 0.615 nan 8.270 nan 0.000 0.435 383 S N -0.306 115.392 115.700 -0.003 0.000 2.536 383 S HA 0.961 5.429 4.470 -0.003 0.000 0.287 383 S C -0.848 173.780 174.600 0.047 0.000 1.101 383 S CA -0.459 57.776 58.200 0.059 0.000 0.950 383 S CB 1.903 65.140 63.200 0.062 0.000 1.056 383 S HN 0.862 nan 8.310 nan 0.000 0.481 384 G N 0.505 109.348 108.800 0.071 0.000 2.321 384 G HA2 0.301 4.259 3.960 -0.003 0.000 0.298 384 G HA3 0.301 4.259 3.960 -0.003 0.000 0.298 384 G C 0.312 175.251 174.900 0.066 0.000 1.385 384 G CA -0.023 45.106 45.100 0.049 0.000 0.856 384 G HN 0.704 nan 8.290 nan 0.000 0.584 385 T N -1.611 112.964 114.554 0.035 0.000 3.007 385 T HA 0.014 4.362 4.350 -0.003 0.000 0.270 385 T C 2.289 177.024 174.700 0.059 0.000 1.107 385 T CA 2.172 64.297 62.100 0.041 0.000 1.118 385 T CB -0.076 68.792 68.868 0.001 0.000 0.889 385 T HN 0.428 nan 8.240 nan 0.000 0.506 386 S N 1.872 117.622 115.700 0.083 0.000 2.356 386 S HA -0.138 4.331 4.470 -0.003 0.000 0.223 386 S C 2.230 176.885 174.600 0.092 0.000 1.032 386 S CA 1.329 59.593 58.200 0.107 0.000 1.005 386 S CB -0.371 62.953 63.200 0.205 0.000 0.867 386 S HN 0.481 nan 8.310 nan 0.000 0.449 387 Q N 0.953 120.825 119.800 0.120 0.000 2.167 387 Q HA 0.177 4.516 4.340 -0.003 0.000 0.202 387 Q C 2.288 178.436 176.000 0.246 0.000 0.970 387 Q CA 1.249 57.152 55.803 0.166 0.000 0.855 387 Q CB -0.559 28.307 28.738 0.213 0.000 0.911 387 Q HN 0.539 nan 8.270 nan 0.000 0.438 388 A N 0.666 123.589 122.820 0.173 0.000 1.865 388 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 388 A C 2.267 179.933 177.584 0.135 0.000 1.191 388 A CA 1.882 54.004 52.037 0.141 0.000 0.623 388 A CB -1.152 17.904 19.000 0.093 0.000 0.826 388 A HN 0.393 nan 8.150 nan 0.000 0.444 389 A N -0.196 122.677 122.820 0.088 0.000 1.908 389 A HA 0.104 4.422 4.320 -0.003 0.000 0.218 389 A C 2.525 180.141 177.584 0.054 0.000 1.181 389 A CA 2.339 54.411 52.037 0.059 0.000 0.627 389 A CB -1.105 17.920 19.000 0.042 0.000 0.818 389 A HN 1.159 nan 8.150 nan 0.000 0.445 390 A N -0.801 122.043 122.820 0.040 0.000 1.908 390 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 390 A C 1.907 179.460 177.584 -0.052 0.000 1.181 390 A CA 2.081 54.101 52.037 -0.029 0.000 0.627 390 A CB -0.980 17.967 19.000 -0.088 0.000 0.818 390 A HN 0.693 nan 8.150 nan 0.000 0.445 391 H N -0.925 118.126 119.070 -0.032 0.000 2.289 391 H HA -0.127 4.427 4.556 -0.004 0.000 0.296 391 H C 2.116 177.431 175.328 -0.023 0.000 1.091 391 H CA 2.088 58.111 56.048 -0.041 0.000 1.274 391 H CB -0.234 29.500 29.762 -0.047 0.000 1.364 391 H HN 0.234 nan 8.280 nan 0.000 0.490 392 V N 0.525 120.511 119.914 0.121 0.000 2.343 392 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 392 V C 2.587 178.704 176.094 0.039 0.000 1.051 392 V CA 1.603 63.945 62.300 0.070 0.000 1.036 392 V CB -1.075 30.783 31.823 0.057 0.000 0.654 392 V HN 0.616 nan 8.190 nan 0.000 0.451 393 A N 0.571 123.405 122.820 0.024 0.000 1.917 393 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 393 A C 2.417 179.998 177.584 -0.005 0.000 1.182 393 A CA 2.241 54.283 52.037 0.008 0.000 0.633 393 A CB -1.266 17.733 19.000 -0.002 0.000 0.819 393 A HN 0.548 nan 8.150 nan 0.000 0.448 394 G N -0.258 108.528 108.800 -0.024 0.000 2.402 394 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.216 394 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.216 394 G C 1.520 176.410 174.900 -0.017 0.000 1.162 394 G CA 1.054 46.131 45.100 -0.039 0.000 0.777 394 G HN 0.493 nan 8.290 nan 0.000 0.539 395 I N 1.392 121.964 120.570 0.004 0.000 2.286 395 I HA -0.141 4.028 4.170 -0.003 0.000 0.248 395 I C 3.263 179.389 176.117 0.014 0.000 1.115 395 I CA 0.855 62.162 61.300 0.012 0.000 1.392 395 I CB -0.166 37.855 38.000 0.035 0.000 1.065 395 I HN 0.236 nan 8.210 nan 0.000 0.418 396 A N 0.866 123.698 122.820 0.021 0.000 1.877 396 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 396 A C 2.567 180.159 177.584 0.013 0.000 1.186 396 A CA 1.915 53.967 52.037 0.024 0.000 0.620 396 A CB -0.868 18.149 19.000 0.027 0.000 0.822 396 A HN 0.421 nan 8.150 nan 0.000 0.443 397 A N -0.715 122.107 122.820 0.004 0.000 1.902 397 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 397 A C 2.227 179.806 177.584 -0.009 0.000 1.181 397 A CA 1.942 53.977 52.037 -0.003 0.000 0.623 397 A CB -0.513 18.479 19.000 -0.014 0.000 0.818 397 A HN 0.463 nan 8.150 nan 0.000 0.443 398 M N -1.228 118.363 119.600 -0.015 0.000 2.117 398 M HA -0.118 4.360 4.480 -0.003 0.000 0.262 398 M C 2.343 178.632 176.300 -0.019 0.000 1.065 398 M CA 1.577 56.864 55.300 -0.022 0.000 1.114 398 M CB -0.988 31.593 32.600 -0.031 0.000 1.361 398 M HN 0.455 nan 8.290 nan 0.000 0.408 399 M N -0.289 119.305 119.600 -0.011 0.000 2.229 399 M HA -0.152 4.327 4.480 -0.003 0.000 0.264 399 M C 1.948 178.251 176.300 0.005 0.000 1.063 399 M CA 1.239 56.538 55.300 -0.003 0.000 1.114 399 M CB -0.249 32.363 32.600 0.019 0.000 1.387 399 M HN 0.198 nan 8.290 nan 0.000 0.420 400 L N -1.232 119.995 121.223 0.007 0.000 2.418 400 L HA -0.029 4.310 4.340 -0.003 0.000 0.218 400 L C 2.280 179.153 176.870 0.004 0.000 1.125 400 L CA 0.281 55.127 54.840 0.009 0.000 0.835 400 L CB -0.281 41.786 42.059 0.014 0.000 0.953 400 L HN 0.190 nan 8.230 nan 0.000 0.454 401 S N 0.406 116.104 115.700 -0.003 0.000 2.371 401 S HA -0.079 4.390 4.470 -0.003 0.000 0.224 401 S C 2.256 176.853 174.600 -0.006 0.000 1.029 401 S CA 1.058 59.254 58.200 -0.006 0.000 0.978 401 S CB -0.203 62.989 63.200 -0.012 0.000 0.833 401 S HN 0.464 nan 8.310 nan 0.000 0.466 402 A N 1.153 123.968 122.820 -0.009 0.000 1.930 402 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 402 A C 0.753 178.336 177.584 -0.000 0.000 1.175 402 A CA 0.873 52.904 52.037 -0.009 0.000 0.627 402 A CB -0.050 18.940 19.000 -0.017 0.000 0.815 402 A HN 0.527 nan 8.150 nan 0.000 0.443 403 E N -1.320 118.882 120.200 0.005 0.000 2.768 403 E HA 0.210 4.559 4.350 -0.003 0.000 0.290 403 E C -2.458 174.148 176.600 0.011 0.000 1.100 403 E CA -1.638 54.768 56.400 0.010 0.000 0.768 403 E CB 1.630 31.340 29.700 0.017 0.000 1.501 403 E HN 0.142 nan 8.360 nan 0.000 0.384 404 P HA -0.115 nan 4.420 nan 0.000 0.223 404 P C 0.620 177.926 177.300 0.010 0.000 1.151 404 P CA 0.828 63.934 63.100 0.009 0.000 0.787 404 P CB 0.345 32.049 31.700 0.006 0.000 0.788 405 E N -0.756 119.449 120.200 0.009 0.000 2.511 405 E HA 0.036 4.384 4.350 -0.003 0.000 0.196 405 E C 0.301 176.907 176.600 0.010 0.000 1.066 405 E CA -0.226 56.179 56.400 0.008 0.000 0.871 405 E CB -0.310 29.394 29.700 0.007 0.000 0.863 405 E HN 0.289 nan 8.360 nan 0.000 0.520 406 L N 2.503 123.734 121.223 0.014 0.000 2.559 406 L HA -0.012 4.327 4.340 -0.003 0.000 0.274 406 L C 0.987 177.866 176.870 0.014 0.000 1.205 406 L CA 0.001 54.851 54.840 0.017 0.000 0.907 406 L CB 0.164 42.238 42.059 0.024 0.000 1.153 406 L HN 0.136 nan 8.230 nan 0.000 0.490 407 T N 0.273 114.835 114.554 0.012 0.000 2.849 407 T HA 0.129 4.477 4.350 -0.003 0.000 0.284 407 T C 0.980 175.688 174.700 0.013 0.000 1.004 407 T CA -0.857 61.249 62.100 0.010 0.000 1.021 407 T CB 1.323 70.195 68.868 0.006 0.000 1.013 407 T HN 0.465 nan 8.240 nan 0.000 0.527 408 L N 1.706 122.936 121.223 0.011 0.000 2.012 408 L HA 0.051 4.389 4.340 -0.003 0.000 0.210 408 L C 2.771 179.650 176.870 0.016 0.000 1.073 408 L CA 2.482 57.330 54.840 0.013 0.000 0.748 408 L CB -1.589 40.475 42.059 0.009 0.000 0.891 408 L HN 0.932 nan 8.230 nan 0.000 0.431 409 A N -0.962 121.865 122.820 0.012 0.000 1.940 409 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 409 A C 2.166 179.758 177.584 0.013 0.000 1.176 409 A CA 1.935 53.979 52.037 0.011 0.000 0.631 409 A CB -0.639 18.365 19.000 0.007 0.000 0.814 409 A HN 0.655 nan 8.150 nan 0.000 0.446 410 E N -0.848 119.360 120.200 0.014 0.000 2.072 410 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 410 E C 1.974 178.594 176.600 0.033 0.000 0.985 410 E CA 1.092 57.502 56.400 0.016 0.000 0.801 410 E CB -0.228 29.480 29.700 0.014 0.000 0.750 410 E HN 0.582 nan 8.360 nan 0.000 0.452 411 L N 1.107 122.353 121.223 0.038 0.000 2.046 411 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 411 L C 2.444 179.350 176.870 0.061 0.000 1.077 411 L CA 1.558 56.430 54.840 0.053 0.000 0.747 411 L CB -0.085 42.000 42.059 0.042 0.000 0.896 411 L HN -0.068 nan 8.230 nan 0.000 0.432 412 R N -1.117 119.410 120.500 0.045 0.000 2.073 412 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 412 R C 2.292 178.623 176.300 0.051 0.000 1.134 412 R CA 1.465 57.592 56.100 0.044 0.000 0.952 412 R CB -0.161 30.157 30.300 0.030 0.000 0.850 412 R HN 0.413 nan 8.270 nan 0.000 0.433 413 Q N -0.001 119.822 119.800 0.038 0.000 2.291 413 Q HA -0.154 4.184 4.340 -0.003 0.000 0.206 413 Q C 1.943 177.973 176.000 0.049 0.000 0.976 413 Q CA 1.274 57.094 55.803 0.028 0.000 0.875 413 Q CB -0.089 28.646 28.738 -0.005 0.000 0.927 413 Q HN 0.133 nan 8.270 nan 0.000 0.450 414 R N -0.043 120.511 120.500 0.090 0.000 2.062 414 R HA 0.042 4.380 4.340 -0.003 0.000 0.229 414 R C 2.304 178.771 176.300 0.278 0.000 1.128 414 R CA 0.735 56.950 56.100 0.192 0.000 0.960 414 R CB -0.422 30.009 30.300 0.219 0.000 0.855 414 R HN 0.189 nan 8.270 nan 0.000 0.432 415 L N -0.165 121.173 121.223 0.192 0.000 2.012 415 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 415 L C 2.247 179.210 176.870 0.156 0.000 1.073 415 L CA 1.478 56.424 54.840 0.176 0.000 0.748 415 L CB -0.449 41.677 42.059 0.112 0.000 0.891 415 L HN 0.209 nan 8.230 nan 0.000 0.431 416 I N -1.185 119.453 120.570 0.112 0.000 2.179 416 I HA -0.337 3.832 4.170 -0.003 0.000 0.242 416 I C 2.626 178.779 176.117 0.061 0.000 1.088 416 I CA 1.368 62.717 61.300 0.082 0.000 1.357 416 I CB -0.395 37.644 38.000 0.064 0.000 1.051 416 I HN 0.286 nan 8.210 nan 0.000 0.409 417 H N 0.788 119.808 119.070 -0.082 0.000 2.319 417 H HA -0.207 4.347 4.556 -0.002 0.000 0.297 417 H C 1.617 176.786 175.328 -0.265 0.000 1.097 417 H CA 2.068 57.969 56.048 -0.246 0.000 1.285 417 H CB -0.133 29.355 29.762 -0.456 0.000 1.368 417 H HN 0.212 nan 8.280 nan 0.000 0.495 418 F N 0.005 119.989 119.950 0.057 0.000 2.797 418 F HA 0.212 4.738 4.527 -0.002 0.000 0.302 418 F C 1.231 177.030 175.800 -0.003 0.000 1.130 418 F CA 0.072 58.073 58.000 0.001 0.000 1.387 418 F CB -0.073 38.964 39.000 0.061 0.000 1.107 418 F HN -0.065 nan 8.300 nan 0.000 0.577 419 S N 0.392 116.174 115.700 0.135 0.000 2.585 419 S HA 0.524 4.993 4.470 -0.003 0.000 0.273 419 S C 0.413 175.048 174.600 0.058 0.000 1.339 419 S CA -0.658 57.602 58.200 0.100 0.000 1.028 419 S CB 0.695 63.951 63.200 0.093 0.000 0.906 419 S HN 0.203 nan 8.310 nan 0.000 0.528 420 A N 3.092 125.950 122.820 0.062 0.000 2.354 420 A HA 0.386 4.704 4.320 -0.003 0.000 0.281 420 A C -0.018 177.589 177.584 0.038 0.000 1.174 420 A CA -0.324 51.738 52.037 0.041 0.000 0.828 420 A CB 0.039 19.065 19.000 0.044 0.000 1.099 420 A HN 0.739 nan 8.150 nan 0.000 0.516 421 K N 1.580 121.992 120.400 0.019 0.000 2.130 421 K HA 0.378 4.697 4.320 -0.003 0.000 0.268 421 K C -0.617 175.994 176.600 0.019 0.000 0.983 421 K CA -0.490 55.810 56.287 0.022 0.000 0.893 421 K CB 1.000 33.503 32.500 0.006 0.000 1.066 421 K HN 0.750 nan 8.250 nan 0.000 0.450 422 D N 1.283 121.699 120.400 0.027 0.000 2.737 422 D HA -0.147 4.491 4.640 -0.003 0.000 0.238 422 D C -0.400 175.902 176.300 0.003 0.000 1.157 422 D CA 0.425 54.437 54.000 0.019 0.000 0.694 422 D CB -0.605 40.205 40.800 0.016 0.000 1.021 422 D HN 0.283 nan 8.370 nan 0.000 0.420 423 V N 0.696 120.606 119.914 -0.007 0.000 3.408 423 V HA 0.278 4.396 4.120 -0.003 0.000 0.263 423 V C 1.051 177.107 176.094 -0.064 0.000 1.503 423 V CA -0.087 62.197 62.300 -0.026 0.000 1.046 423 V CB 0.359 32.175 31.823 -0.013 0.000 0.851 423 V HN 0.320 nan 8.190 nan 0.000 0.435 424 I N 2.127 122.649 120.570 -0.080 0.000 2.441 424 I HA 0.205 4.373 4.170 -0.003 0.000 0.287 424 I C 0.025 176.066 176.117 -0.128 0.000 1.049 424 I CA -0.024 61.180 61.300 -0.159 0.000 1.381 424 I CB 0.517 38.384 38.000 -0.222 0.000 1.409 424 I HN 0.174 nan 8.210 nan 0.000 0.523 425 N N 6.525 125.121 118.700 -0.174 0.000 2.399 425 N HA -0.007 4.732 4.740 -0.003 0.000 0.259 425 N C 1.003 176.399 175.510 -0.191 0.000 1.160 425 N CA -0.072 52.897 53.050 -0.136 0.000 0.946 425 N CB 0.721 39.137 38.487 -0.118 0.000 1.156 425 N HN 0.552 nan 8.380 nan 0.000 0.489 426 E N 1.591 121.742 120.200 -0.082 0.000 2.502 426 E HA -0.035 4.313 4.350 -0.003 0.000 0.194 426 E C 0.883 177.476 176.600 -0.012 0.000 1.062 426 E CA 0.050 56.441 56.400 -0.015 0.000 0.867 426 E CB -0.097 29.771 29.700 0.280 0.000 0.888 426 E HN 0.443 nan 8.360 nan 0.000 0.510 427 A N 0.762 123.555 122.820 -0.044 0.000 2.019 427 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 427 A C 1.829 179.384 177.584 -0.048 0.000 1.164 427 A CA 1.013 53.034 52.037 -0.027 0.000 0.644 427 A CB -1.149 17.836 19.000 -0.024 0.000 0.805 427 A HN 0.542 nan 8.150 nan 0.000 0.449 428 W N -0.145 120.940 121.300 -0.357 0.000 2.402 428 W HA 0.050 4.710 4.660 -0.001 0.000 0.286 428 W C -0.228 176.055 176.519 -0.395 0.000 1.221 428 W CA 0.467 57.574 57.345 -0.396 0.000 1.257 428 W CB -0.086 29.052 29.460 -0.537 0.000 1.120 428 W HN 0.155 nan 8.180 nan 0.000 0.551 429 F N 1.809 121.816 119.950 0.096 0.000 2.450 429 F HA 0.266 4.792 4.527 -0.002 0.000 0.339 429 F C -1.431 174.167 175.800 -0.337 0.000 1.146 429 F CA -3.038 54.805 58.000 -0.261 0.000 1.267 429 F CB -1.138 37.761 39.000 -0.169 0.000 1.178 429 F HN -0.374 nan 8.300 nan 0.000 0.585 430 P HA 0.002 nan 4.420 nan 0.000 0.268 430 P C 0.768 178.039 177.300 -0.048 0.000 1.208 430 P CA 0.021 63.027 63.100 -0.157 0.000 0.777 430 P CB 0.584 32.197 31.700 -0.145 0.000 0.875 431 E N 1.183 121.370 120.200 -0.021 0.000 2.049 431 E HA -0.305 4.043 4.350 -0.003 0.000 0.198 431 E C 1.064 177.677 176.600 0.022 0.000 1.007 431 E CA 1.679 58.085 56.400 0.009 0.000 0.809 431 E CB -0.250 29.452 29.700 0.004 0.000 0.749 431 E HN 0.443 nan 8.360 nan 0.000 0.450 432 D N -0.068 120.345 120.400 0.023 0.000 2.263 432 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 432 D C 1.672 178.000 176.300 0.048 0.000 1.013 432 D CA 1.332 55.355 54.000 0.039 0.000 0.892 432 D CB -0.055 40.778 40.800 0.056 0.000 0.909 432 D HN 0.288 nan 8.370 nan 0.000 0.449 433 Q N -0.943 118.881 119.800 0.039 0.000 2.281 433 Q HA 0.179 4.518 4.340 -0.003 0.000 0.215 433 Q C 1.902 177.906 176.000 0.006 0.000 0.867 433 Q CA -0.132 55.694 55.803 0.038 0.000 0.940 433 Q CB 0.640 29.400 28.738 0.037 0.000 1.111 433 Q HN 0.362 nan 8.270 nan 0.000 0.513 434 R N 0.379 120.915 120.500 0.060 0.000 2.073 434 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 434 R C 2.270 178.618 176.300 0.081 0.000 1.134 434 R CA 1.471 57.644 56.100 0.121 0.000 0.952 434 R CB -0.453 29.925 30.300 0.130 0.000 0.850 434 R HN 0.018 nan 8.270 nan 0.000 0.433 435 V N 1.720 121.668 119.914 0.056 0.000 2.261 435 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 435 V C 2.278 178.396 176.094 0.040 0.000 1.047 435 V CA 1.771 64.099 62.300 0.048 0.000 1.015 435 V CB -0.447 31.399 31.823 0.039 0.000 0.642 435 V HN 0.252 nan 8.190 nan 0.000 0.446 436 L N -0.651 120.591 121.223 0.031 0.000 2.418 436 L HA 0.046 4.384 4.340 -0.003 0.000 0.218 436 L C 0.978 177.859 176.870 0.018 0.000 1.125 436 L CA 0.423 55.281 54.840 0.029 0.000 0.835 436 L CB -0.616 41.464 42.059 0.035 0.000 0.953 436 L HN 0.241 nan 8.230 nan 0.000 0.454 437 T N 2.905 117.447 114.554 -0.021 0.000 2.779 437 T HA 0.194 4.543 4.350 -0.003 0.000 0.296 437 T C -2.229 172.504 174.700 0.055 0.000 0.938 437 T CA -0.959 61.104 62.100 -0.063 0.000 1.119 437 T CB 0.677 69.278 68.868 -0.446 0.000 0.891 437 T HN -0.024 nan 8.240 nan 0.000 0.526 438 P HA 0.173 nan 4.420 nan 0.000 0.280 438 P C -0.164 177.288 177.300 0.253 0.000 1.244 438 P CA -0.551 62.644 63.100 0.159 0.000 0.784 438 P CB 0.599 32.375 31.700 0.127 0.000 0.913 439 N N 3.486 122.292 118.700 0.176 0.000 3.331 439 N HA 0.169 4.907 4.740 -0.003 0.000 0.303 439 N C -0.931 174.664 175.510 0.141 0.000 1.326 439 N CA -0.008 53.136 53.050 0.157 0.000 1.207 439 N CB -0.762 37.788 38.487 0.106 0.000 1.477 439 N HN 0.372 nan 8.380 nan 0.000 0.541 440 L N 0.315 121.670 121.223 0.220 0.000 2.385 440 L HA 0.573 4.912 4.340 -0.003 0.000 0.273 440 L C -0.406 176.604 176.870 0.234 0.000 0.990 440 L CA -1.060 53.888 54.840 0.181 0.000 0.821 440 L CB 2.215 44.365 42.059 0.151 0.000 1.279 440 L HN -0.263 nan 8.230 nan 0.000 0.412 441 V N 1.982 121.988 119.914 0.153 0.000 2.448 441 V HA 0.599 4.717 4.120 -0.003 0.000 0.295 441 V C 0.549 176.711 176.094 0.113 0.000 1.025 441 V CA -0.672 61.718 62.300 0.150 0.000 0.859 441 V CB 1.717 33.602 31.823 0.103 0.000 0.988 441 V HN 0.905 nan 8.190 nan 0.000 0.431 442 A N 4.035 126.920 122.820 0.107 0.000 2.520 442 A HA 0.722 5.040 4.320 -0.003 0.000 0.235 442 A C 0.396 178.024 177.584 0.073 0.000 1.065 442 A CA 0.672 52.764 52.037 0.090 0.000 0.764 442 A CB 0.232 19.280 19.000 0.081 0.000 1.002 442 A HN 1.683 nan 8.150 nan 0.000 0.502 443 A N 1.615 124.487 122.820 0.086 0.000 2.606 443 A HA 0.624 4.942 4.320 -0.003 0.000 0.293 443 A C -0.621 176.994 177.584 0.051 0.000 1.082 443 A CA -0.699 51.377 52.037 0.064 0.000 0.685 443 A CB 0.556 19.598 19.000 0.070 0.000 1.284 443 A HN 0.835 nan 8.150 nan 0.000 0.408 444 L N 1.456 122.677 121.223 -0.003 0.000 2.452 444 L HA 0.344 4.683 4.340 -0.003 0.000 0.267 444 L C -1.975 174.777 176.870 -0.197 0.000 1.188 444 L CA -1.547 53.248 54.840 -0.076 0.000 0.821 444 L CB 0.374 42.390 42.059 -0.071 0.000 1.102 444 L HN 0.440 nan 8.230 nan 0.000 0.470 445 P HA 0.127 nan 4.420 nan 0.000 0.269 445 P C -2.426 174.653 177.300 -0.367 0.000 1.215 445 P CA -0.725 61.893 63.100 -0.804 0.000 0.780 445 P CB -0.144 30.997 31.700 -0.931 0.000 0.898 446 P HA 0.000 nan 4.420 nan 0.000 0.216 446 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 446 P CB 0.000 31.682 31.700 -0.030 0.000 0.726