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 2w2n_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 SDCSTCFVSQ 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 0.000 174.601 174.600 0.002 0.000 1.055 153 S CA 0.000 58.206 58.200 0.010 0.000 1.107 153 S CB 0.000 63.217 63.200 0.029 0.000 0.593 154 I N -1.858 118.717 120.570 0.008 0.000 2.982 154 I HA 0.804 4.974 4.170 -0.000 0.000 0.312 154 I C -2.967 173.157 176.117 0.013 0.000 1.041 154 I CA -2.898 58.397 61.300 -0.008 0.000 1.053 154 I CB 0.678 38.666 38.000 -0.019 0.000 1.248 154 I HN 0.354 nan 8.210 nan 0.000 0.471 155 P HA -0.091 nan 4.420 nan 0.000 0.261 155 P C 0.561 177.849 177.300 -0.020 0.000 1.173 155 P CA -0.051 63.041 63.100 -0.012 0.000 0.760 155 P CB 0.132 31.787 31.700 -0.076 0.000 0.783 156 W N 6.045 127.357 121.300 0.020 0.000 2.325 156 W HA -0.252 4.404 4.660 -0.007 0.000 0.299 156 W C 1.090 177.622 176.519 0.022 0.000 1.215 156 W CA 1.610 58.963 57.345 0.013 0.000 1.244 156 W CB -1.486 27.977 29.460 0.005 0.000 1.140 156 W HN 0.343 nan 8.180 nan 0.000 0.523 157 N N 1.926 119.911 118.700 -1.191 0.000 2.188 157 N HA -0.200 4.540 4.740 -0.000 0.000 0.184 157 N C 1.952 177.216 175.510 -0.411 0.000 1.018 157 N CA 1.787 54.086 53.050 -1.251 0.000 0.858 157 N CB -1.218 36.556 38.487 -1.189 0.000 0.989 157 N HN 0.325 nan 8.380 nan 0.000 0.426 158 L N 0.676 121.763 121.223 -0.226 0.000 2.109 158 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 158 L C 2.728 179.564 176.870 -0.056 0.000 1.086 158 L CA 1.096 55.879 54.840 -0.095 0.000 0.760 158 L CB -0.465 41.544 42.059 -0.082 0.000 0.910 158 L HN 0.224 nan 8.230 nan 0.000 0.437 159 E N 0.346 120.523 120.200 -0.037 0.000 2.110 159 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 159 E C 2.255 178.873 176.600 0.030 0.000 0.988 159 E CA 0.950 57.359 56.400 0.014 0.000 0.804 159 E CB 0.164 29.899 29.700 0.058 0.000 0.745 159 E HN 0.122 nan 8.360 nan 0.000 0.458 160 R N 0.822 121.339 120.500 0.027 0.000 2.115 160 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 160 R C 2.197 178.512 176.300 0.026 0.000 1.111 160 R CA 1.321 57.459 56.100 0.064 0.000 0.976 160 R CB -0.389 29.985 30.300 0.123 0.000 0.870 160 R HN 0.445 nan 8.270 nan 0.000 0.445 161 I N -3.129 117.436 120.570 -0.009 0.000 3.603 161 I HA 0.225 4.395 4.170 -0.000 0.000 0.297 161 I C -0.257 175.866 176.117 0.010 0.000 1.269 161 I CA 0.101 61.407 61.300 0.010 0.000 1.361 161 I CB 0.201 38.214 38.000 0.023 0.000 1.063 161 I HN -0.224 nan 8.210 nan 0.000 0.448 162 T N 5.845 120.401 114.554 0.003 0.000 2.728 162 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 162 T C -2.226 172.479 174.700 0.009 0.000 0.940 162 T CA -0.900 61.198 62.100 -0.003 0.000 1.013 162 T CB 0.869 69.732 68.868 -0.008 0.000 0.912 162 T HN 0.232 nan 8.240 nan 0.000 0.484 163 P HA 0.320 nan 4.420 nan 0.000 0.276 163 P C -2.070 175.239 177.300 0.015 0.000 1.244 163 P CA -1.557 61.556 63.100 0.021 0.000 0.801 163 P CB 0.567 32.284 31.700 0.028 0.000 1.006 164 P HA -0.007 nan 4.420 nan 0.000 0.221 164 P C 0.725 178.035 177.300 0.016 0.000 1.150 164 P CA 1.445 64.556 63.100 0.018 0.000 0.800 164 P CB -0.296 31.416 31.700 0.021 0.000 0.787 180 V N 1.024 120.933 119.914 -0.009 0.000 2.686 180 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 180 V C 0.354 176.438 176.094 -0.017 0.000 1.055 180 V CA -0.187 62.110 62.300 -0.004 0.000 1.050 180 V CB 1.613 33.433 31.823 -0.005 0.000 0.984 180 V HN 0.639 nan 8.190 nan 0.000 0.482 181 E N 3.010 123.205 120.200 -0.007 0.000 2.187 181 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 181 E C -1.317 175.263 176.600 -0.034 0.000 0.896 181 E CA -0.417 55.951 56.400 -0.054 0.000 0.766 181 E CB 1.908 31.574 29.700 -0.057 0.000 1.142 181 E HN 0.407 nan 8.360 nan 0.000 0.408 182 V N 5.497 125.355 119.914 -0.093 0.000 2.347 182 V HA 0.317 4.437 4.120 -0.000 0.000 0.280 182 V C -0.746 175.284 176.094 -0.107 0.000 1.021 182 V CA -0.697 61.579 62.300 -0.039 0.000 0.847 182 V CB 0.321 32.123 31.823 -0.034 0.000 0.990 182 V HN 0.647 nan 8.190 nan 0.000 0.444 183 Y N 4.666 124.968 120.300 0.003 0.000 2.304 183 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 183 Y C -0.016 175.885 175.900 0.003 0.000 1.123 183 Y CA -0.415 57.691 58.100 0.010 0.000 1.218 183 Y CB 1.578 40.048 38.460 0.016 0.000 1.207 183 Y HN 0.516 nan 8.280 nan 0.000 0.495 184 L N 5.043 126.349 121.223 0.138 0.000 2.343 184 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 184 L C -1.691 175.237 176.870 0.096 0.000 0.996 184 L CA -0.724 54.167 54.840 0.085 0.000 0.831 184 L CB 0.974 43.052 42.059 0.032 0.000 1.232 184 L HN 0.500 nan 8.230 nan 0.000 0.413 185 L N 5.947 127.220 121.223 0.084 0.000 2.272 185 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 185 L C -0.289 176.632 176.870 0.086 0.000 1.045 185 L CA 0.253 55.136 54.840 0.072 0.000 0.842 185 L CB 0.913 42.997 42.059 0.042 0.000 1.224 185 L HN 0.727 nan 8.230 nan 0.000 0.430 186 D N -0.485 119.972 120.400 0.095 0.000 3.557 186 D HA 0.386 5.026 4.640 -0.000 0.000 0.331 186 D C -0.098 176.265 176.300 0.105 0.000 1.442 186 D CA 0.045 54.118 54.000 0.122 0.000 0.971 186 D CB 0.936 41.824 40.800 0.146 0.000 1.423 186 D HN 0.374 nan 8.370 nan 0.000 0.604 187 T N -1.135 113.493 114.554 0.123 0.000 2.689 187 T HA 0.444 4.794 4.350 -0.000 0.000 0.308 187 T C 0.547 175.284 174.700 0.061 0.000 1.021 187 T CA -0.295 61.854 62.100 0.082 0.000 0.973 187 T CB 0.200 69.123 68.868 0.093 0.000 1.113 187 T HN 0.416 nan 8.240 nan 0.000 0.522 188 S N 0.218 115.942 115.700 0.040 0.000 2.584 188 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 188 S C 0.262 174.876 174.600 0.024 0.000 1.346 188 S CA -0.908 57.307 58.200 0.026 0.000 1.018 188 S CB -0.461 62.748 63.200 0.014 0.000 0.899 188 S HN 0.982 nan 8.310 nan 0.000 0.542 189 I N -1.663 118.915 120.570 0.013 0.000 2.693 189 I HA 0.468 4.638 4.170 -0.000 0.000 0.303 189 I C -0.294 175.822 176.117 -0.000 0.000 1.025 189 I CA -1.066 60.234 61.300 0.000 0.000 1.086 189 I CB 1.841 39.834 38.000 -0.010 0.000 1.268 189 I HN 0.649 nan 8.210 nan 0.000 0.440 190 Q N 3.115 122.912 119.800 -0.005 0.000 2.472 190 Q HA 0.176 4.516 4.340 -0.000 0.000 0.227 190 Q C 0.594 176.605 176.000 0.019 0.000 1.156 190 Q CA -0.078 55.733 55.803 0.012 0.000 0.924 190 Q CB 0.963 29.719 28.738 0.030 0.000 1.354 190 Q HN 0.980 nan 8.270 nan 0.000 0.525 191 S N 2.027 117.734 115.700 0.011 0.000 2.481 191 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 191 S C 0.650 175.258 174.600 0.014 0.000 0.996 191 S CA 0.920 59.124 58.200 0.007 0.000 0.942 191 S CB 0.053 63.254 63.200 0.001 0.000 0.768 191 S HN 0.739 nan 8.310 nan 0.000 0.520 192 D N -0.240 120.171 120.400 0.018 0.000 2.427 192 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 192 D C 0.095 176.397 176.300 0.002 0.000 1.157 192 D CA -0.554 53.449 54.000 0.005 0.000 0.828 192 D CB -1.113 39.682 40.800 -0.008 0.000 0.974 192 D HN 0.545 nan 8.370 nan 0.000 0.498 193 H N 0.906 119.939 119.070 -0.063 0.000 2.848 193 H HA 0.163 4.718 4.556 -0.001 0.000 0.341 193 H C 1.609 176.889 175.328 -0.081 0.000 1.060 193 H CA 0.021 56.014 56.048 -0.092 0.000 1.444 193 H CB 1.031 30.716 29.762 -0.130 0.000 1.446 193 H HN -0.136 nan 8.280 nan 0.000 0.583 194 R N 2.794 123.100 120.500 -0.323 0.000 2.139 194 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 194 R C 1.369 177.679 176.300 0.016 0.000 1.145 194 R CA 1.580 57.600 56.100 -0.133 0.000 0.976 194 R CB 0.116 30.318 30.300 -0.163 0.000 0.866 194 R HN 0.745 nan 8.270 nan 0.000 0.449 195 E N 0.411 120.703 120.200 0.154 0.000 2.077 195 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 195 E C 1.807 178.440 176.600 0.055 0.000 0.989 195 E CA 1.692 58.175 56.400 0.139 0.000 0.800 195 E CB 0.015 29.793 29.700 0.129 0.000 0.746 195 E HN 0.636 nan 8.360 nan 0.000 0.452 196 I N -2.227 118.373 120.570 0.049 0.000 4.240 196 I HA 0.288 4.458 4.170 -0.000 0.000 0.331 196 I C 0.507 176.625 176.117 0.001 0.000 1.381 196 I CA -0.377 60.925 61.300 0.004 0.000 1.136 196 I CB 0.268 38.254 38.000 -0.022 0.000 1.137 196 I HN -0.241 nan 8.210 nan 0.000 0.411 197 E N 2.525 122.729 120.200 0.008 0.000 2.480 197 E HA 0.200 4.550 4.350 -0.000 0.000 0.258 197 E C 1.381 177.975 176.600 -0.009 0.000 0.984 197 E CA 1.202 57.600 56.400 -0.003 0.000 0.930 197 E CB 0.318 30.010 29.700 -0.013 0.000 0.936 197 E HN 0.576 nan 8.360 nan 0.000 0.466 198 G N 4.099 112.893 108.800 -0.011 0.000 2.189 198 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 198 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 198 G C 1.023 175.912 174.900 -0.018 0.000 0.975 198 G CA 0.774 45.866 45.100 -0.013 0.000 0.644 198 G HN 0.597 nan 8.290 nan 0.000 0.537 199 R N -1.103 119.384 120.500 -0.022 0.000 2.369 199 R HA 0.495 4.835 4.340 -0.000 0.000 0.210 199 R C 0.745 177.020 176.300 -0.041 0.000 0.881 199 R CA 0.773 56.855 56.100 -0.030 0.000 1.031 199 R CB 0.583 30.865 30.300 -0.029 0.000 1.184 199 R HN 0.512 nan 8.270 nan 0.000 0.581 200 V N 1.648 121.540 119.914 -0.037 0.000 2.398 200 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 200 V C -0.690 175.383 176.094 -0.034 0.000 1.026 200 V CA -0.619 61.655 62.300 -0.044 0.000 0.868 200 V CB 1.547 33.346 31.823 -0.039 0.000 0.982 200 V HN 0.143 nan 8.190 nan 0.000 0.443 201 M N 6.978 126.553 119.600 -0.042 0.000 2.129 201 M HA 0.468 4.948 4.480 -0.000 0.000 0.348 201 M C -1.105 175.191 176.300 -0.005 0.000 1.116 201 M CA -0.548 54.740 55.300 -0.021 0.000 1.022 201 M CB 1.528 34.115 32.600 -0.022 0.000 1.599 201 M HN 0.479 nan 8.290 nan 0.000 0.449 202 V N 5.093 125.012 119.914 0.010 0.000 2.405 202 V HA 0.150 4.270 4.120 -0.000 0.000 0.264 202 V C 0.890 177.011 176.094 0.045 0.000 1.048 202 V CA -0.378 61.935 62.300 0.022 0.000 0.966 202 V CB 0.551 32.383 31.823 0.016 0.000 1.015 202 V HN 0.951 nan 8.190 nan 0.000 0.477 203 T N 1.047 115.642 114.554 0.069 0.000 2.788 203 T HA 0.113 4.463 4.350 -0.000 0.000 0.287 203 T C 0.854 175.593 174.700 0.064 0.000 1.007 203 T CA -0.093 62.074 62.100 0.112 0.000 1.005 203 T CB 0.817 69.788 68.868 0.171 0.000 1.012 203 T HN 0.753 nan 8.240 nan 0.000 0.530 204 D N -0.725 119.725 120.400 0.084 0.000 2.336 204 D HA 0.015 4.655 4.640 -0.000 0.000 0.229 204 D C 0.073 176.349 176.300 -0.040 0.000 1.061 204 D CA -0.483 53.539 54.000 0.036 0.000 0.875 204 D CB -0.681 40.162 40.800 0.073 0.000 0.904 204 D HN 0.475 nan 8.370 nan 0.000 0.525 205 F N 1.773 121.553 119.950 -0.284 0.000 2.467 205 F HA 0.303 4.829 4.527 -0.000 0.000 0.362 205 F C 0.101 175.773 175.800 -0.213 0.000 1.090 205 F CA -0.414 57.351 58.000 -0.393 0.000 1.202 205 F CB 0.697 39.191 39.000 -0.842 0.000 1.113 205 F HN -0.111 nan 8.300 nan 0.000 0.541 206 E N 5.625 125.328 120.200 -0.830 0.000 2.291 206 E HA 0.219 4.569 4.350 -0.000 0.000 0.276 206 E C -1.935 174.239 176.600 -0.709 0.000 0.896 206 E CA -0.764 55.313 56.400 -0.537 0.000 0.774 206 E CB 1.119 30.663 29.700 -0.260 0.000 1.227 206 E HN 0.617 nan 8.360 nan 0.000 0.413 207 N N 4.238 122.674 118.700 -0.440 0.000 2.621 207 N HA 0.252 4.991 4.740 -0.000 0.000 0.271 207 N C -1.780 173.689 175.510 -0.069 0.000 1.181 207 N CA -0.179 52.721 53.050 -0.250 0.000 0.805 207 N CB 1.656 40.027 38.487 -0.193 0.000 1.351 207 N HN 0.372 nan 8.380 nan 0.000 0.539 208 V N 1.452 121.326 119.914 -0.067 0.000 2.841 208 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 208 V C -2.439 173.639 176.094 -0.026 0.000 1.090 208 V CA -1.627 60.656 62.300 -0.029 0.000 0.930 208 V CB 1.716 33.523 31.823 -0.028 0.000 1.014 208 V HN 0.329 nan 8.190 nan 0.000 0.425 209 P HA 0.290 nan 4.420 nan 0.000 0.274 209 P C -0.337 176.955 177.300 -0.013 0.000 1.237 209 P CA -0.224 62.869 63.100 -0.011 0.000 0.793 209 P CB 0.676 32.374 31.700 -0.003 0.000 0.977 210 E N 0.690 120.882 120.200 -0.013 0.000 2.404 210 E HA 0.086 4.436 4.350 -0.000 0.000 0.261 210 E C -0.611 175.985 176.600 -0.008 0.000 1.074 210 E CA -0.518 55.875 56.400 -0.012 0.000 0.917 210 E CB 0.367 30.060 29.700 -0.011 0.000 0.965 210 E HN 0.281 nan 8.360 nan 0.000 0.433 211 E N 1.457 121.652 120.200 -0.007 0.000 2.404 211 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 211 E C -0.425 176.174 176.600 -0.003 0.000 1.074 211 E CA 0.655 57.053 56.400 -0.005 0.000 0.917 211 E CB 0.627 30.324 29.700 -0.005 0.000 0.965 211 E HN 0.589 nan 8.360 nan 0.000 0.433 222 K N 0.454 120.861 120.400 0.012 0.000 2.387 222 K HA 0.403 4.723 4.320 -0.000 0.000 0.197 222 K C 1.795 178.405 176.600 0.016 0.000 1.127 222 K CA 1.074 57.370 56.287 0.014 0.000 0.950 222 K CB -0.156 32.351 32.500 0.010 0.000 1.017 222 K HN 0.439 nan 8.250 nan 0.000 0.519 223 c N 2.669 121.277 118.600 0.013 0.000 2.403 223 c HA -0.131 4.439 4.570 -0.000 0.000 0.277 223 c C 1.449 175.554 174.090 0.025 0.000 1.248 223 c CA 1.635 57.972 56.329 0.014 0.000 1.762 223 c CB -0.723 41.792 42.510 0.009 0.000 2.014 223 c HN 0.655 nan 8.230 nan 0.000 0.486 224 D N 0.163 120.577 120.400 0.024 0.000 2.363 224 D HA 0.016 4.656 4.640 -0.000 0.000 0.214 224 D C 1.525 177.845 176.300 0.033 0.000 1.093 224 D CA 0.797 54.814 54.000 0.028 0.000 0.837 224 D CB -0.627 40.182 40.800 0.015 0.000 0.948 224 D HN 0.546 nan 8.370 nan 0.000 0.507 225 S N -0.245 115.480 115.700 0.042 0.000 2.356 225 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 225 S C 1.947 176.588 174.600 0.068 0.000 1.032 225 S CA 0.980 59.203 58.200 0.038 0.000 1.005 225 S CB -0.974 62.244 63.200 0.030 0.000 0.867 225 S HN 0.426 nan 8.310 nan 0.000 0.449 226 H N 1.897 120.965 119.070 -0.003 0.000 2.290 226 H HA -0.086 4.470 4.556 0.000 0.000 0.298 226 H C 2.408 177.754 175.328 0.032 0.000 1.087 226 H CA 1.929 57.981 56.048 0.007 0.000 1.291 226 H CB -0.872 28.890 29.762 0.001 0.000 1.369 226 H HN 0.528 nan 8.280 nan 0.000 0.492 227 G N -0.789 108.046 108.800 0.059 0.000 2.408 227 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 227 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 227 G C 1.761 176.630 174.900 -0.051 0.000 1.150 227 G CA 1.100 46.197 45.100 -0.005 0.000 0.776 227 G HN 0.410 nan 8.290 nan 0.000 0.542 228 T N -0.126 114.401 114.554 -0.045 0.000 2.746 228 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 228 T C 2.017 176.625 174.700 -0.154 0.000 1.039 228 T CA 1.276 63.312 62.100 -0.107 0.000 1.142 228 T CB -0.402 68.392 68.868 -0.123 0.000 0.866 228 T HN 0.406 nan 8.240 nan 0.000 0.444 229 H N 1.004 119.958 119.070 -0.194 0.000 2.326 229 H HA 0.061 4.617 4.556 -0.001 0.000 0.301 229 H C 2.215 177.433 175.328 -0.183 0.000 1.081 229 H CA 1.164 57.098 56.048 -0.191 0.000 1.334 229 H CB -0.275 29.396 29.762 -0.151 0.000 1.385 229 H HN 0.300 nan 8.280 nan 0.000 0.504 230 L N 0.091 121.249 121.223 -0.109 0.000 2.093 230 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 230 L C 3.067 179.846 176.870 -0.152 0.000 1.085 230 L CA 0.837 55.593 54.840 -0.140 0.000 0.755 230 L CB -0.522 41.437 42.059 -0.166 0.000 0.904 230 L HN 0.254 nan 8.230 nan 0.000 0.435 231 A N 0.487 123.224 122.820 -0.139 0.000 1.902 231 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 231 A C 2.414 179.905 177.584 -0.155 0.000 1.181 231 A CA 1.671 53.634 52.037 -0.124 0.000 0.623 231 A CB -1.215 17.726 19.000 -0.098 0.000 0.818 231 A HN 0.426 nan 8.150 nan 0.000 0.443 232 G N -0.392 108.281 108.800 -0.213 0.000 2.446 232 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 232 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 232 G C 1.516 176.272 174.900 -0.240 0.000 1.168 232 G CA 1.395 46.355 45.100 -0.234 0.000 0.771 232 G HN 0.339 nan 8.290 nan 0.000 0.551 233 V N 0.381 120.111 119.914 -0.307 0.000 2.343 233 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 233 V C 3.012 178.932 176.094 -0.290 0.000 1.051 233 V CA 1.494 63.595 62.300 -0.331 0.000 1.036 233 V CB -0.375 31.248 31.823 -0.333 0.000 0.654 233 V HN 0.254 nan 8.190 nan 0.000 0.451 234 V N 0.783 120.572 119.914 -0.208 0.000 2.307 234 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 234 V C 2.053 178.068 176.094 -0.131 0.000 1.045 234 V CA 2.300 64.506 62.300 -0.157 0.000 1.024 234 V CB -0.240 31.519 31.823 -0.107 0.000 0.651 234 V HN 0.754 nan 8.190 nan 0.000 0.449 235 S N -1.327 114.302 115.700 -0.118 0.000 2.787 235 S HA 0.312 4.782 4.470 -0.000 0.000 0.255 235 S C 0.980 175.538 174.600 -0.070 0.000 1.051 235 S CA 0.223 58.371 58.200 -0.086 0.000 1.124 235 S CB 0.209 63.365 63.200 -0.073 0.000 1.104 235 S HN 0.528 nan 8.310 nan 0.000 0.623 236 G N 2.631 111.383 108.800 -0.079 0.000 2.353 236 G HA2 0.271 4.230 3.960 -0.000 0.000 0.239 236 G HA3 0.271 4.230 3.960 -0.000 0.000 0.239 236 G C 0.851 175.746 174.900 -0.009 0.000 1.295 236 G CA -0.442 44.636 45.100 -0.035 0.000 0.884 236 G HN 0.619 nan 8.290 nan 0.000 0.537 237 R N 0.965 121.478 120.500 0.022 0.000 2.115 237 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 237 R C 0.684 176.997 176.300 0.021 0.000 1.111 237 R CA 1.547 57.657 56.100 0.017 0.000 0.976 237 R CB 0.047 30.360 30.300 0.023 0.000 0.870 237 R HN 0.419 nan 8.270 nan 0.000 0.445 238 D N 0.580 121.013 120.400 0.054 0.000 2.338 238 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 238 D C 1.178 177.475 176.300 -0.006 0.000 0.967 238 D CA 1.347 55.361 54.000 0.024 0.000 0.896 238 D CB 0.375 41.194 40.800 0.032 0.000 1.028 238 D HN 0.369 nan 8.370 nan 0.000 0.493 239 A N 0.477 123.312 122.820 0.026 0.000 2.508 239 A HA 0.524 4.844 4.320 -0.000 0.000 0.257 239 A C 1.050 178.588 177.584 -0.076 0.000 1.226 239 A CA 0.033 52.060 52.037 -0.017 0.000 0.947 239 A CB 0.284 19.313 19.000 0.048 0.000 1.079 239 A HN 0.127 nan 8.150 nan 0.000 0.531 240 G N -1.174 107.579 108.800 -0.078 0.000 2.504 240 G HA2 0.428 4.388 3.960 -0.000 0.000 0.288 240 G HA3 0.428 4.388 3.960 -0.000 0.000 0.288 240 G C 0.803 175.622 174.900 -0.134 0.000 1.182 240 G CA 0.033 45.055 45.100 -0.129 0.000 0.894 240 G HN 0.034 nan 8.290 nan 0.000 0.521 241 V N 1.100 120.909 119.914 -0.174 0.000 2.302 241 V HA 0.107 4.227 4.120 -0.000 0.000 0.243 241 V C 1.994 178.033 176.094 -0.092 0.000 1.036 241 V CA 1.949 64.165 62.300 -0.141 0.000 1.020 241 V CB -0.408 31.312 31.823 -0.170 0.000 0.657 241 V HN 0.801 nan 8.190 nan 0.000 0.453 242 A N 0.702 123.469 122.820 -0.089 0.000 2.838 242 A HA 0.383 4.703 4.320 -0.000 0.000 0.337 242 A C 0.088 177.636 177.584 -0.060 0.000 1.383 242 A CA -0.442 51.556 52.037 -0.065 0.000 0.985 242 A CB -0.412 18.553 19.000 -0.058 0.000 1.157 242 A HN 0.427 nan 8.150 nan 0.000 0.497 243 K N 0.722 121.091 120.400 -0.053 0.000 2.436 243 K HA 0.350 4.670 4.320 -0.000 0.000 0.282 243 K C 1.181 177.759 176.600 -0.036 0.000 1.044 243 K CA 1.009 57.270 56.287 -0.043 0.000 1.028 243 K CB 0.404 32.883 32.500 -0.035 0.000 0.919 243 K HN 1.182 nan 8.250 nan 0.000 0.474 244 G N 1.633 110.412 108.800 -0.034 0.000 2.157 244 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 244 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 244 G C 0.283 175.161 174.900 -0.037 0.000 0.979 244 G CA -0.022 45.060 45.100 -0.031 0.000 0.650 244 G HN 0.846 nan 8.290 nan 0.000 0.529 245 A N 0.259 123.053 122.820 -0.044 0.000 2.483 245 A HA 0.607 4.927 4.320 -0.000 0.000 0.238 245 A C 0.982 178.534 177.584 -0.053 0.000 1.070 245 A CA 1.061 53.069 52.037 -0.047 0.000 0.770 245 A CB 0.290 19.259 19.000 -0.052 0.000 1.008 245 A HN 1.235 nan 8.150 nan 0.000 0.497 246 S N 1.752 117.417 115.700 -0.057 0.000 2.548 246 S HA 0.549 5.019 4.470 -0.000 0.000 0.277 246 S C -0.028 174.512 174.600 -0.099 0.000 1.315 246 S CA 0.026 58.183 58.200 -0.072 0.000 1.050 246 S CB 0.375 63.533 63.200 -0.071 0.000 0.918 246 S HN 0.616 nan 8.310 nan 0.000 0.497 247 M N 2.463 121.996 119.600 -0.112 0.000 2.593 247 M HA 0.515 4.995 4.480 -0.000 0.000 0.290 247 M C -0.795 175.397 176.300 -0.180 0.000 1.244 247 M CA -0.590 54.623 55.300 -0.146 0.000 0.857 247 M CB 2.541 35.082 32.600 -0.099 0.000 1.738 247 M HN 0.452 nan 8.290 nan 0.000 0.461 248 R N 0.732 121.073 120.500 -0.263 0.000 2.532 248 R HA 0.518 4.858 4.340 -0.000 0.000 0.297 248 R C -1.032 175.222 176.300 -0.075 0.000 0.984 248 R CA -0.612 55.357 56.100 -0.218 0.000 0.884 248 R CB 2.225 32.260 30.300 -0.442 0.000 1.182 248 R HN 0.816 nan 8.270 nan 0.000 0.442 249 S N 3.079 118.781 115.700 0.003 0.000 2.489 249 S HA 0.599 5.069 4.470 -0.000 0.000 0.291 249 S C -0.457 174.190 174.600 0.078 0.000 1.151 249 S CA -0.840 57.388 58.200 0.046 0.000 1.082 249 S CB 1.085 64.300 63.200 0.025 0.000 1.019 249 S HN 0.254 nan 8.310 nan 0.000 0.492 250 L N 2.503 123.781 121.223 0.093 0.000 2.329 250 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 250 L C 0.479 177.431 176.870 0.136 0.000 1.014 250 L CA -0.420 54.477 54.840 0.096 0.000 0.814 250 L CB 1.518 43.559 42.059 -0.031 0.000 1.257 250 L HN 0.760 nan 8.230 nan 0.000 0.424 251 R N 2.088 122.695 120.500 0.178 0.000 2.230 251 R HA 0.397 4.736 4.340 -0.000 0.000 0.337 251 R C 0.198 176.584 176.300 0.144 0.000 1.063 251 R CA -0.078 56.088 56.100 0.111 0.000 0.935 251 R CB 0.670 30.991 30.300 0.034 0.000 1.121 251 R HN 0.642 nan 8.270 nan 0.000 0.486 252 V N 2.301 122.297 119.914 0.136 0.000 3.477 252 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 252 V C -0.011 176.124 176.094 0.068 0.000 1.433 252 V CA -0.142 62.236 62.300 0.130 0.000 1.052 252 V CB 0.149 32.060 31.823 0.147 0.000 0.895 252 V HN 0.411 nan 8.190 nan 0.000 0.438 253 L N 3.002 124.256 121.223 0.052 0.000 2.341 253 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 253 L C 0.132 177.010 176.870 0.014 0.000 1.005 253 L CA -0.660 54.196 54.840 0.027 0.000 0.818 253 L CB 1.888 43.959 42.059 0.021 0.000 1.259 253 L HN 0.380 nan 8.230 nan 0.000 0.418 254 N N 0.452 119.153 118.700 0.001 0.000 2.328 254 N HA 0.037 4.777 4.740 -0.000 0.000 0.277 254 N C 0.836 176.343 175.510 -0.004 0.000 1.286 254 N CA -0.441 52.606 53.050 -0.004 0.000 0.949 254 N CB 0.016 38.498 38.487 -0.008 0.000 1.136 254 N HN 0.568 nan 8.380 nan 0.000 0.550 255 c N -1.394 117.204 118.600 -0.004 0.000 2.419 255 c HA -0.048 4.522 4.570 -0.000 0.000 0.281 255 c C 1.994 176.081 174.090 -0.006 0.000 1.336 255 c CA 0.670 56.998 56.329 -0.002 0.000 1.770 255 c CB -1.402 41.107 42.510 -0.002 0.000 1.929 255 c HN 0.665 nan 8.230 nan 0.000 0.509 256 Q N -0.441 119.352 119.800 -0.012 0.000 2.280 256 Q HA 0.258 4.598 4.340 -0.000 0.000 0.201 256 Q C 1.463 177.440 176.000 -0.038 0.000 0.890 256 Q CA 0.592 56.384 55.803 -0.018 0.000 0.947 256 Q CB 0.302 29.034 28.738 -0.011 0.000 1.081 256 Q HN 0.664 nan 8.270 nan 0.000 0.502 257 G N 1.900 110.672 108.800 -0.048 0.000 2.136 257 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 257 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 257 G C -0.050 174.813 174.900 -0.062 0.000 0.989 257 G CA 0.274 45.317 45.100 -0.094 0.000 0.682 257 G HN 0.246 nan 8.290 nan 0.000 0.522 258 K N 0.183 120.568 120.400 -0.026 0.000 2.182 258 K HA 0.666 4.986 4.320 -0.000 0.000 0.262 258 K C 0.709 177.311 176.600 0.003 0.000 0.957 258 K CA 0.043 56.327 56.287 -0.006 0.000 0.842 258 K CB 1.087 33.587 32.500 0.001 0.000 1.099 258 K HN 0.394 nan 8.250 nan 0.000 0.438 259 G N 0.578 109.386 108.800 0.013 0.000 3.086 259 G HA2 0.534 4.494 3.960 -0.000 0.000 0.282 259 G HA3 0.534 4.494 3.960 -0.000 0.000 0.282 259 G C -1.113 173.800 174.900 0.022 0.000 1.343 259 G CA -0.686 44.427 45.100 0.021 0.000 0.895 259 G HN 0.613 nan 8.290 nan 0.000 0.557 260 T N -2.845 111.725 114.554 0.026 0.000 2.916 260 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 260 T C 0.965 175.679 174.700 0.023 0.000 1.055 260 T CA -0.430 61.682 62.100 0.020 0.000 1.009 260 T CB 1.652 70.529 68.868 0.016 0.000 1.118 260 T HN 0.307 nan 8.240 nan 0.000 0.497 261 V N 1.774 121.694 119.914 0.010 0.000 2.343 261 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 261 V C 3.091 179.191 176.094 0.010 0.000 1.051 261 V CA 2.629 64.930 62.300 0.002 0.000 1.036 261 V CB -1.103 30.708 31.823 -0.020 0.000 0.654 261 V HN 1.113 nan 8.190 nan 0.000 0.451 262 S N 0.849 116.557 115.700 0.013 0.000 2.383 262 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 262 S C 2.067 176.699 174.600 0.053 0.000 1.030 262 S CA 1.606 59.821 58.200 0.024 0.000 1.002 262 S CB -0.929 62.282 63.200 0.019 0.000 0.829 262 S HN 0.552 nan 8.310 nan 0.000 0.467 263 G N 1.248 110.086 108.800 0.063 0.000 2.394 263 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 263 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 263 G C 1.493 176.482 174.900 0.149 0.000 1.165 263 G CA 1.223 46.391 45.100 0.114 0.000 0.784 263 G HN 0.572 nan 8.290 nan 0.000 0.535 264 T N 1.584 116.187 114.554 0.082 0.000 2.788 264 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 264 T C 2.396 177.102 174.700 0.010 0.000 1.044 264 T CA 0.738 62.866 62.100 0.045 0.000 1.139 264 T CB -0.172 68.711 68.868 0.026 0.000 0.867 264 T HN 0.133 nan 8.240 nan 0.000 0.454 265 L N 0.217 121.451 121.223 0.019 0.000 2.046 265 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 265 L C 2.467 179.342 176.870 0.009 0.000 1.077 265 L CA 1.287 56.128 54.840 0.002 0.000 0.747 265 L CB -0.529 41.535 42.059 0.007 0.000 0.896 265 L HN 0.269 nan 8.230 nan 0.000 0.432 266 I N -0.442 120.171 120.570 0.071 0.000 2.315 266 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 266 I C 2.578 178.671 176.117 -0.040 0.000 1.117 266 I CA 1.258 62.635 61.300 0.129 0.000 1.404 266 I CB -0.763 37.407 38.000 0.284 0.000 1.071 266 I HN 0.268 nan 8.210 nan 0.000 0.419 267 G N 1.076 109.745 108.800 -0.218 0.000 2.418 267 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 267 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 267 G C 1.705 176.374 174.900 -0.384 0.000 1.158 267 G CA 0.402 45.040 45.100 -0.771 0.000 0.771 267 G HN 0.262 nan 8.290 nan 0.000 0.545 268 L N 0.008 121.116 121.223 -0.190 0.000 2.141 268 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 268 L C 2.738 179.536 176.870 -0.121 0.000 1.094 268 L CA 1.124 55.880 54.840 -0.139 0.000 0.763 268 L CB -0.258 41.748 42.059 -0.088 0.000 0.908 268 L HN 0.315 nan 8.230 nan 0.000 0.437 269 E N 0.157 120.308 120.200 -0.083 0.000 2.106 269 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 269 E C 2.153 178.723 176.600 -0.049 0.000 0.984 269 E CA 1.067 57.437 56.400 -0.049 0.000 0.806 269 E CB -0.042 29.658 29.700 -0.001 0.000 0.750 269 E HN 0.431 nan 8.360 nan 0.000 0.458 270 F N 1.160 120.975 119.950 -0.225 0.000 2.171 270 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 270 F C 1.935 177.590 175.800 -0.241 0.000 1.090 270 F CA 1.265 59.135 58.000 -0.218 0.000 1.293 270 F CB -0.005 38.772 39.000 -0.371 0.000 1.013 270 F HN -0.023 nan 8.300 nan 0.000 0.486 271 I N 0.000 120.482 120.570 -0.148 0.000 2.252 271 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 271 I C 2.499 178.416 176.117 -0.333 0.000 1.102 271 I CA 1.175 62.237 61.300 -0.397 0.000 1.385 271 I CB -0.452 37.230 38.000 -0.530 0.000 1.064 271 I HN 0.068 nan 8.210 nan 0.000 0.414 272 R N 1.787 122.153 120.500 -0.224 0.000 2.091 272 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 272 R C 2.059 178.261 176.300 -0.163 0.000 1.136 272 R CA 1.729 57.731 56.100 -0.163 0.000 0.959 272 R CB -0.275 29.958 30.300 -0.112 0.000 0.856 272 R HN 0.238 nan 8.270 nan 0.000 0.437 273 K N -0.504 119.777 120.400 -0.197 0.000 2.057 273 K HA -0.012 4.307 4.320 -0.000 0.000 0.206 273 K C 2.128 178.589 176.600 -0.231 0.000 1.050 273 K CA 1.658 57.826 56.287 -0.198 0.000 0.935 273 K CB -0.045 32.327 32.500 -0.213 0.000 0.715 273 K HN 0.103 nan 8.250 nan 0.000 0.439 274 S N 1.414 116.912 115.700 -0.336 0.000 2.359 274 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 274 S C 2.008 176.536 174.600 -0.120 0.000 1.035 274 S CA 1.255 59.304 58.200 -0.251 0.000 1.018 274 S CB -0.249 62.801 63.200 -0.251 0.000 0.876 274 S HN 0.347 nan 8.310 nan 0.000 0.448 275 Q N 0.387 120.112 119.800 -0.125 0.000 2.181 275 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 275 Q C 1.890 177.856 176.000 -0.057 0.000 0.980 275 Q CA 1.114 56.876 55.803 -0.069 0.000 0.862 275 Q CB -0.126 28.561 28.738 -0.085 0.000 0.905 275 Q HN 0.524 nan 8.270 nan 0.000 0.429 276 L N -1.312 119.866 121.223 -0.075 0.000 2.221 276 L HA -0.043 4.297 4.340 -0.000 0.000 0.202 276 L C 2.244 179.084 176.870 -0.051 0.000 1.074 276 L CA 0.181 54.986 54.840 -0.057 0.000 0.795 276 L CB -0.102 41.921 42.059 -0.061 0.000 0.960 276 L HN 0.035 nan 8.230 nan 0.000 0.458 277 V N -0.272 119.603 119.914 -0.066 0.000 2.346 277 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 277 V C 0.887 176.959 176.094 -0.038 0.000 1.037 277 V CA 1.188 63.455 62.300 -0.054 0.000 1.029 277 V CB -0.100 31.680 31.823 -0.072 0.000 0.663 277 V HN 0.574 nan 8.190 nan 0.000 0.454 278 Q N 0.695 120.473 119.800 -0.036 0.000 3.484 278 Q HA 0.359 4.699 4.340 -0.000 0.000 0.255 278 Q C -2.936 173.060 176.000 -0.005 0.000 0.909 278 Q CA -1.613 54.180 55.803 -0.017 0.000 0.774 278 Q CB 0.480 29.211 28.738 -0.012 0.000 1.431 278 Q HN 0.368 nan 8.270 nan 0.000 0.423 279 P HA 0.746 nan 4.420 nan 0.000 0.297 279 P C 0.390 177.694 177.300 0.006 0.000 1.307 279 P CA 0.021 63.124 63.100 0.005 0.000 0.773 279 P CB 1.504 33.202 31.700 -0.004 0.000 1.265 280 V N -3.460 116.460 119.914 0.011 0.000 5.721 280 V HA 0.399 4.519 4.120 -0.000 0.000 0.868 280 V C 0.204 176.303 176.094 0.008 0.000 2.521 280 V CA 0.491 62.794 62.300 0.007 0.000 4.146 280 V CB -0.528 31.296 31.823 0.002 0.000 0.803 280 V HN 0.912 nan 8.190 nan 0.000 0.578 281 G N -0.506 108.303 108.800 0.014 0.000 2.548 281 G HA2 0.646 4.606 3.960 -0.000 0.000 0.301 281 G HA3 0.646 4.606 3.960 -0.000 0.000 0.301 281 G C -3.398 171.516 174.900 0.022 0.000 1.349 281 G CA -0.583 44.525 45.100 0.014 0.000 0.792 281 G HN 0.137 nan 8.290 nan 0.000 0.481 282 P HA 0.418 nan 4.420 nan 0.000 0.266 282 P C -0.871 176.456 177.300 0.045 0.000 1.195 282 P CA -0.152 62.964 63.100 0.026 0.000 0.768 282 P CB 0.729 32.441 31.700 0.019 0.000 0.838 283 L N 3.701 124.959 121.223 0.057 0.000 2.313 283 L HA 0.361 4.700 4.340 -0.000 0.000 0.283 283 L C -0.539 176.383 176.870 0.087 0.000 1.013 283 L CA -0.374 54.527 54.840 0.103 0.000 0.816 283 L CB 1.977 44.097 42.059 0.103 0.000 1.236 283 L HN 0.094 nan 8.230 nan 0.000 0.419 284 V N 4.559 124.537 119.914 0.107 0.000 2.459 284 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 284 V C -0.413 175.759 176.094 0.130 0.000 1.029 284 V CA -0.785 61.565 62.300 0.084 0.000 0.874 284 V CB 1.966 33.819 31.823 0.050 0.000 0.985 284 V HN 0.388 nan 8.190 nan 0.000 0.438 285 V N 5.931 125.901 119.914 0.093 0.000 2.409 285 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 285 V C -0.436 175.698 176.094 0.067 0.000 1.020 285 V CA -0.585 61.776 62.300 0.101 0.000 0.848 285 V CB 1.614 33.460 31.823 0.038 0.000 0.990 285 V HN 0.657 nan 8.190 nan 0.000 0.430 286 L N 6.785 128.052 121.223 0.073 0.000 2.275 286 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 286 L C -0.563 176.339 176.870 0.054 0.000 1.046 286 L CA 0.080 54.950 54.840 0.050 0.000 0.805 286 L CB 1.088 43.168 42.059 0.036 0.000 1.193 286 L HN 0.598 nan 8.230 nan 0.000 0.426 287 L N 8.270 129.522 121.223 0.048 0.000 2.445 287 L HA 0.420 4.760 4.340 -0.000 0.000 0.252 287 L C -1.944 174.966 176.870 0.066 0.000 1.105 287 L CA -1.053 53.818 54.840 0.053 0.000 0.943 287 L CB 1.235 43.317 42.059 0.038 0.000 1.277 287 L HN 0.519 nan 8.230 nan 0.000 0.465 288 P HA 0.176 nan 4.420 nan 0.000 0.214 288 P C -1.066 176.322 177.300 0.146 0.000 1.807 288 P CA -0.103 63.071 63.100 0.124 0.000 0.921 288 P CB -0.069 31.721 31.700 0.150 0.000 1.835 289 L N -2.674 118.607 121.223 0.096 0.000 2.479 289 L HA 1.024 5.364 4.340 -0.000 0.000 0.255 289 L C -1.158 175.764 176.870 0.088 0.000 1.026 289 L CA -1.473 53.415 54.840 0.080 0.000 0.842 289 L CB 1.266 43.365 42.059 0.068 0.000 1.444 289 L HN -0.092 nan 8.230 nan 0.000 0.409 290 A N -0.693 122.195 122.820 0.113 0.000 2.547 290 A HA 0.976 5.296 4.320 -0.000 0.000 0.297 290 A C -0.520 177.172 177.584 0.181 0.000 1.056 290 A CA 0.144 52.278 52.037 0.163 0.000 0.688 290 A CB 1.425 20.554 19.000 0.214 0.000 1.282 290 A HN 1.363 nan 8.150 nan 0.000 0.400 291 G N -0.229 108.671 108.800 0.165 0.000 3.176 291 G HA2 0.718 4.678 3.960 -0.000 0.000 0.272 291 G HA3 0.718 4.678 3.960 -0.000 0.000 0.272 291 G C 0.263 175.244 174.900 0.135 0.000 1.349 291 G CA -0.073 45.103 45.100 0.127 0.000 0.953 291 G HN 1.414 nan 8.290 nan 0.000 0.559 292 G N -1.679 107.127 108.800 0.010 0.000 2.667 292 G HA2 0.379 4.339 3.960 -0.000 0.000 0.250 292 G HA3 0.379 4.339 3.960 -0.000 0.000 0.250 292 G C -0.303 174.564 174.900 -0.055 0.000 1.212 292 G CA -0.276 44.761 45.100 -0.104 0.000 0.874 292 G HN 0.732 nan 8.290 nan 0.000 0.561 293 Y N 0.743 120.940 120.300 -0.173 0.000 2.805 293 Y HA 0.274 4.824 4.550 -0.000 0.000 0.331 293 Y C 0.592 176.455 175.900 -0.061 0.000 1.241 293 Y CA 0.537 58.577 58.100 -0.101 0.000 1.546 293 Y CB 0.465 38.854 38.460 -0.118 0.000 1.248 293 Y HN 0.401 nan 8.280 nan 0.000 0.559 294 S N 6.900 122.108 115.700 -0.820 0.000 2.659 294 S HA 0.324 4.794 4.470 -0.000 0.000 0.312 294 S C 0.776 174.911 174.600 -0.775 0.000 1.114 294 S CA -0.876 56.949 58.200 -0.624 0.000 1.063 294 S CB 1.023 64.055 63.200 -0.280 0.000 0.996 294 S HN 0.986 nan 8.310 nan 0.000 0.478 295 R N 3.423 123.555 120.500 -0.613 0.000 2.081 295 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 295 R C 1.831 178.027 176.300 -0.173 0.000 1.131 295 R CA 1.952 57.864 56.100 -0.313 0.000 0.960 295 R CB -0.446 29.809 30.300 -0.074 0.000 0.856 295 R HN 0.600 nan 8.270 nan 0.000 0.436 296 V N 0.635 120.462 119.914 -0.145 0.000 2.453 296 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 296 V C 1.997 178.041 176.094 -0.085 0.000 1.048 296 V CA 1.312 63.560 62.300 -0.086 0.000 1.049 296 V CB -0.122 31.663 31.823 -0.063 0.000 0.672 296 V HN 0.343 nan 8.190 nan 0.000 0.457 297 L N 0.986 122.141 121.223 -0.113 0.000 2.056 297 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 297 L C 2.125 178.949 176.870 -0.076 0.000 1.078 297 L CA 2.065 56.853 54.840 -0.086 0.000 0.749 297 L CB -1.091 40.913 42.059 -0.091 0.000 0.901 297 L HN 0.365 nan 8.230 nan 0.000 0.433 298 N N -0.138 118.497 118.700 -0.107 0.000 2.244 298 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 298 N C 1.809 177.301 175.510 -0.029 0.000 1.016 298 N CA 1.370 54.387 53.050 -0.056 0.000 0.866 298 N CB -0.416 38.043 38.487 -0.047 0.000 0.980 298 N HN 0.482 nan 8.380 nan 0.000 0.430 299 A N 0.654 123.451 122.820 -0.039 0.000 1.898 299 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 299 A C 2.295 179.865 177.584 -0.023 0.000 1.181 299 A CA 1.713 53.737 52.037 -0.022 0.000 0.620 299 A CB -0.924 18.062 19.000 -0.023 0.000 0.819 299 A HN 0.285 nan 8.150 nan 0.000 0.442 300 A N -0.929 121.872 122.820 -0.031 0.000 1.902 300 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 300 A C 2.296 179.862 177.584 -0.030 0.000 1.181 300 A CA 1.742 53.761 52.037 -0.031 0.000 0.623 300 A CB -1.247 17.732 19.000 -0.035 0.000 0.818 300 A HN 0.599 nan 8.150 nan 0.000 0.443 301 C N -1.168 118.117 119.300 -0.026 0.000 2.446 301 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 301 C C 2.837 177.819 174.990 -0.014 0.000 1.275 301 C CA 1.173 60.179 59.018 -0.020 0.000 1.727 301 C CB -1.218 26.515 27.740 -0.012 0.000 2.010 301 C HN 0.791 nan 8.230 nan 0.000 0.486 302 Q N 0.973 120.767 119.800 -0.009 0.000 2.061 302 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 302 Q C 2.361 178.355 176.000 -0.009 0.000 0.984 302 Q CA 1.927 57.727 55.803 -0.004 0.000 0.846 302 Q CB -0.209 28.530 28.738 0.001 0.000 0.902 302 Q HN 0.550 nan 8.270 nan 0.000 0.421 303 R N -0.007 120.485 120.500 -0.014 0.000 2.091 303 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 303 R C 2.053 178.339 176.300 -0.024 0.000 1.136 303 R CA 1.371 57.460 56.100 -0.018 0.000 0.959 303 R CB -0.622 29.665 30.300 -0.022 0.000 0.856 303 R HN 0.380 nan 8.270 nan 0.000 0.437 304 L N -0.126 121.080 121.223 -0.029 0.000 2.179 304 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 304 L C 2.035 178.888 176.870 -0.027 0.000 1.096 304 L CA 1.882 56.700 54.840 -0.038 0.000 0.779 304 L CB -0.770 41.259 42.059 -0.050 0.000 0.922 304 L HN 0.304 nan 8.230 nan 0.000 0.443 305 A N -0.853 121.957 122.820 -0.017 0.000 1.929 305 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 305 A C 2.334 179.914 177.584 -0.007 0.000 1.176 305 A CA 1.022 53.054 52.037 -0.008 0.000 0.628 305 A CB -0.414 18.585 19.000 -0.002 0.000 0.816 305 A HN 0.389 nan 8.150 nan 0.000 0.444 306 R N -0.462 120.033 120.500 -0.008 0.000 2.237 306 R HA 0.004 4.343 4.340 -0.000 0.000 0.219 306 R C 1.692 177.986 176.300 -0.010 0.000 1.080 306 R CA 0.853 56.949 56.100 -0.007 0.000 0.995 306 R CB -0.277 30.019 30.300 -0.007 0.000 0.875 306 R HN 0.470 nan 8.270 nan 0.000 0.462 307 A N 0.024 122.835 122.820 -0.015 0.000 2.302 307 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 307 A C 1.275 178.851 177.584 -0.014 0.000 1.243 307 A CA 0.643 52.670 52.037 -0.018 0.000 0.856 307 A CB 0.061 19.045 19.000 -0.027 0.000 0.893 307 A HN 0.403 nan 8.150 nan 0.000 0.491 308 G N -1.559 107.236 108.800 -0.008 0.000 2.175 308 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 308 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 308 G C 0.215 175.115 174.900 0.000 0.000 0.982 308 G CA 0.077 45.175 45.100 -0.003 0.000 0.641 308 G HN 0.764 nan 8.290 nan 0.000 0.527 309 V N 1.210 121.120 119.914 -0.006 0.000 2.614 309 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 309 V C 1.060 177.157 176.094 0.005 0.000 1.049 309 V CA -0.350 61.948 62.300 -0.003 0.000 1.038 309 V CB 1.761 33.569 31.823 -0.023 0.000 0.980 309 V HN 0.260 nan 8.190 nan 0.000 0.481 310 V N 6.891 126.815 119.914 0.017 0.000 2.353 310 V HA 0.283 4.403 4.120 -0.000 0.000 0.264 310 V C -0.100 176.007 176.094 0.023 0.000 1.049 310 V CA -0.281 62.032 62.300 0.021 0.000 0.896 310 V CB 0.750 32.589 31.823 0.026 0.000 1.025 310 V HN 0.550 nan 8.190 nan 0.000 0.475 311 L N 6.250 127.483 121.223 0.016 0.000 2.282 311 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 311 L C -0.179 176.703 176.870 0.020 0.000 1.033 311 L CA 0.028 54.877 54.840 0.016 0.000 0.807 311 L CB 1.819 43.882 42.059 0.007 0.000 1.209 311 L HN 0.359 nan 8.230 nan 0.000 0.423 312 V N 2.195 122.124 119.914 0.024 0.000 2.487 312 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 312 V C -0.005 176.104 176.094 0.025 0.000 1.028 312 V CA -0.412 61.902 62.300 0.023 0.000 0.860 312 V CB 1.834 33.672 31.823 0.026 0.000 0.991 312 V HN 0.798 nan 8.190 nan 0.000 0.427 313 T N 3.161 117.727 114.554 0.020 0.000 2.901 313 T HA 0.762 5.112 4.350 -0.000 0.000 0.293 313 T C -0.214 174.497 174.700 0.019 0.000 1.084 313 T CA -0.006 62.110 62.100 0.026 0.000 1.008 313 T CB 1.728 70.614 68.868 0.030 0.000 1.170 313 T HN 1.002 nan 8.240 nan 0.000 0.509 314 A N 1.566 124.404 122.820 0.030 0.000 2.440 314 A HA 0.621 4.941 4.320 -0.000 0.000 0.251 314 A C 1.534 179.120 177.584 0.004 0.000 1.089 314 A CA 0.265 52.314 52.037 0.019 0.000 0.779 314 A CB -0.101 18.922 19.000 0.038 0.000 1.022 314 A HN 1.157 nan 8.150 nan 0.000 0.492 315 A N 2.137 124.938 122.820 -0.031 0.000 1.969 315 A HA 0.445 4.765 4.320 -0.000 0.000 0.218 315 A C 1.450 179.007 177.584 -0.046 0.000 1.169 315 A CA 1.560 53.569 52.037 -0.046 0.000 0.635 315 A CB -0.814 18.126 19.000 -0.100 0.000 0.810 315 A HN 2.821 nan 8.150 nan 0.000 0.445 316 G N -1.550 107.214 108.800 -0.061 0.000 2.576 316 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 316 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 316 G C -0.843 173.921 174.900 -0.226 0.000 1.242 316 G CA -0.275 44.754 45.100 -0.120 0.000 0.819 316 G HN 0.222 nan 8.290 nan 0.000 0.655 317 N N 0.309 118.670 118.700 -0.564 0.000 2.546 317 N HA 0.358 5.098 4.740 -0.000 0.000 0.286 317 N C 0.179 175.282 175.510 -0.679 0.000 1.259 317 N CA -0.198 52.542 53.050 -0.518 0.000 0.939 317 N CB -0.027 38.188 38.487 -0.452 0.000 1.243 317 N HN 0.392 nan 8.380 nan 0.000 0.511 318 F N -0.228 119.641 119.950 -0.136 0.000 2.688 318 F HA 0.323 4.851 4.527 0.001 0.000 0.310 318 F C 1.059 176.856 175.800 -0.006 0.000 1.098 318 F CA -0.616 57.329 58.000 -0.092 0.000 1.228 318 F CB 0.288 39.165 39.000 -0.205 0.000 1.042 318 F HN -0.054 nan 8.300 nan 0.000 0.557 319 R N 2.088 122.685 120.500 0.161 0.000 3.158 319 R HA -0.240 4.100 4.340 -0.000 0.000 0.244 319 R C -1.181 175.200 176.300 0.135 0.000 0.900 319 R CA 0.610 56.872 56.100 0.270 0.000 0.618 319 R CB -1.384 29.088 30.300 0.286 0.000 1.061 319 R HN 0.377 nan 8.270 nan 0.000 0.471 320 D N -0.871 119.335 120.400 -0.324 0.000 2.610 320 D HA 0.170 4.810 4.640 -0.000 0.000 0.271 320 D C -1.426 174.403 176.300 -0.786 0.000 1.174 320 D CA -0.650 53.172 54.000 -0.296 0.000 0.949 320 D CB 1.320 42.215 40.800 0.159 0.000 1.430 320 D HN 0.165 nan 8.370 nan 0.000 0.467 321 D N 0.361 120.606 120.400 -0.259 0.000 2.382 321 D HA 0.242 4.882 4.640 -0.000 0.000 0.259 321 D C 0.756 177.091 176.300 0.059 0.000 1.224 321 D CA 0.071 54.013 54.000 -0.096 0.000 0.894 321 D CB 1.233 42.089 40.800 0.094 0.000 1.127 321 D HN 0.393 nan 8.370 nan 0.000 0.487 322 A N 3.520 126.347 122.820 0.012 0.000 2.076 322 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 322 A C 2.291 179.982 177.584 0.179 0.000 1.160 322 A CA 0.898 53.009 52.037 0.124 0.000 0.653 322 A CB -0.471 18.545 19.000 0.027 0.000 0.801 322 A HN 0.777 nan 8.150 nan 0.000 0.455 323 c N -0.763 117.897 118.600 0.101 0.000 2.472 323 c HA 0.095 4.665 4.570 -0.000 0.000 0.278 323 c C 1.999 176.098 174.090 0.015 0.000 1.447 323 c CA 0.370 56.734 56.329 0.058 0.000 1.773 323 c CB -1.483 41.032 42.510 0.009 0.000 1.793 323 c HN 0.604 nan 8.230 nan 0.000 0.544 324 L N -1.303 119.902 121.223 -0.029 0.000 2.612 324 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 324 L C -0.212 176.339 176.870 -0.531 0.000 1.140 324 L CA 0.465 55.134 54.840 -0.285 0.000 0.896 324 L CB -0.429 41.373 42.059 -0.428 0.000 1.065 324 L HN 0.370 nan 8.230 nan 0.000 0.447 325 Y N -1.715 118.620 120.300 0.057 0.000 2.576 325 Y HA 0.522 5.072 4.550 0.001 0.000 0.346 325 Y C 0.150 176.093 175.900 0.070 0.000 1.018 325 Y CA -0.808 57.317 58.100 0.042 0.000 1.050 325 Y CB 2.076 40.552 38.460 0.026 0.000 1.280 325 Y HN -0.277 nan 8.280 nan 0.000 0.474 326 S N 1.675 117.481 115.700 0.176 0.000 2.548 326 S HA 0.345 4.815 4.470 -0.000 0.000 0.286 326 S C -2.401 172.247 174.600 0.080 0.000 1.098 326 S CA -1.346 56.902 58.200 0.081 0.000 0.930 326 S CB 2.005 65.176 63.200 -0.048 0.000 1.070 326 S HN 0.439 nan 8.310 nan 0.000 0.480 327 P HA 0.118 nan 4.420 nan 0.000 0.247 327 P C 0.966 178.303 177.300 0.062 0.000 1.225 327 P CA 0.213 63.337 63.100 0.039 0.000 0.768 327 P CB -0.255 31.459 31.700 0.023 0.000 1.020 328 A N 1.526 124.401 122.820 0.092 0.000 1.927 328 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 328 A C 2.307 179.942 177.584 0.086 0.000 1.185 328 A CA 2.544 54.632 52.037 0.085 0.000 0.639 328 A CB -1.536 17.532 19.000 0.113 0.000 0.820 328 A HN 0.414 nan 8.150 nan 0.000 0.451 329 S N -0.464 115.310 115.700 0.124 0.000 2.561 329 S HA 0.438 4.908 4.470 -0.000 0.000 0.225 329 S C 0.915 175.581 174.600 0.110 0.000 0.977 329 S CA 0.324 58.603 58.200 0.131 0.000 0.926 329 S CB -0.646 62.684 63.200 0.216 0.000 0.769 329 S HN 0.979 nan 8.310 nan 0.000 0.533 330 A N 3.590 126.459 122.820 0.082 0.000 2.484 330 A HA 0.444 4.764 4.320 -0.000 0.000 0.268 330 A C -0.827 176.783 177.584 0.044 0.000 1.114 330 A CA -1.421 50.651 52.037 0.058 0.000 0.780 330 A CB 0.186 19.206 19.000 0.033 0.000 1.061 330 A HN 0.319 nan 8.150 nan 0.000 0.505 331 P HA -0.080 nan 4.420 nan 0.000 0.226 331 P C 0.390 177.703 177.300 0.022 0.000 1.153 331 P CA 1.053 64.171 63.100 0.030 0.000 0.777 331 P CB 0.283 32.000 31.700 0.029 0.000 0.794 332 E N -0.757 119.455 120.200 0.020 0.000 2.489 332 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 332 E C 0.348 176.956 176.600 0.013 0.000 1.057 332 E CA 0.114 56.522 56.400 0.015 0.000 0.866 332 E CB -0.206 29.501 29.700 0.011 0.000 0.916 332 E HN 0.102 nan 8.360 nan 0.000 0.500 333 V N 1.365 121.288 119.914 0.016 0.000 2.547 333 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 333 V C 0.202 176.303 176.094 0.012 0.000 1.040 333 V CA -0.888 61.420 62.300 0.014 0.000 0.913 333 V CB 1.798 33.630 31.823 0.016 0.000 0.992 333 V HN 0.076 nan 8.190 nan 0.000 0.449 334 I N 3.267 123.844 120.570 0.012 0.000 2.347 334 I HA 0.176 4.346 4.170 -0.000 0.000 0.294 334 I C 0.352 176.466 176.117 -0.004 0.000 1.090 334 I CA 0.463 61.767 61.300 0.006 0.000 1.314 334 I CB 0.479 38.488 38.000 0.014 0.000 1.423 334 I HN 0.582 nan 8.210 nan 0.000 0.503 335 T N 6.352 120.894 114.554 -0.021 0.000 2.749 335 T HA 0.421 4.771 4.350 -0.000 0.000 0.287 335 T C -0.059 174.582 174.700 -0.098 0.000 0.970 335 T CA -0.432 61.644 62.100 -0.041 0.000 0.980 335 T CB 1.262 70.110 68.868 -0.033 0.000 0.924 335 T HN 0.190 nan 8.240 nan 0.000 0.456 336 V N 3.206 123.059 119.914 -0.101 0.000 2.378 336 V HA 0.673 4.793 4.120 -0.000 0.000 0.288 336 V C 0.841 176.816 176.094 -0.198 0.000 1.016 336 V CA -0.940 61.272 62.300 -0.146 0.000 0.840 336 V CB 1.482 33.275 31.823 -0.050 0.000 0.994 336 V HN 0.982 nan 8.190 nan 0.000 0.431 337 G N 2.911 111.440 108.800 -0.450 0.000 2.528 337 G HA2 0.664 4.624 3.960 -0.000 0.000 0.289 337 G HA3 0.664 4.624 3.960 -0.000 0.000 0.289 337 G C -0.309 174.621 174.900 0.051 0.000 1.192 337 G CA -0.154 44.725 45.100 -0.368 0.000 0.921 337 G HN 1.108 nan 8.290 nan 0.000 0.512 338 A N 0.164 123.149 122.820 0.276 0.000 2.318 338 A HA 0.814 5.134 4.320 -0.000 0.000 0.324 338 A C 0.341 178.076 177.584 0.251 0.000 1.170 338 A CA -0.276 51.897 52.037 0.227 0.000 0.810 338 A CB 1.082 20.156 19.000 0.123 0.000 1.198 338 A HN 1.226 nan 8.150 nan 0.000 0.484 339 T N -0.048 114.612 114.554 0.176 0.000 2.924 339 T HA 0.654 5.003 4.350 -0.000 0.000 0.291 339 T C -0.059 174.707 174.700 0.111 0.000 1.045 339 T CA -0.868 61.263 62.100 0.050 0.000 1.015 339 T CB 1.341 70.222 68.868 0.022 0.000 1.103 339 T HN 0.777 nan 8.240 nan 0.000 0.496 340 N N 0.445 119.132 118.700 -0.022 0.000 2.566 340 N HA 0.537 5.277 4.740 -0.000 0.000 0.299 340 N C 1.280 176.554 175.510 -0.393 0.000 1.277 340 N CA -0.582 52.402 53.050 -0.110 0.000 0.965 340 N CB -0.101 38.271 38.487 -0.190 0.000 1.142 340 N HN 0.739 nan 8.380 nan 0.000 0.596 341 A N -1.554 120.697 122.820 -0.947 0.000 2.216 341 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 341 A C 1.173 178.459 177.584 -0.496 0.000 1.160 341 A CA 0.927 52.219 52.037 -1.242 0.000 0.725 341 A CB -0.653 17.511 19.000 -1.394 0.000 0.784 341 A HN 0.643 nan 8.150 nan 0.000 0.472 342 Q N -0.355 119.241 119.800 -0.340 0.000 2.280 342 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 342 Q C -0.373 175.532 176.000 -0.159 0.000 0.890 342 Q CA 0.302 55.979 55.803 -0.209 0.000 0.947 342 Q CB 0.365 28.989 28.738 -0.189 0.000 1.081 342 Q HN 0.503 nan 8.270 nan 0.000 0.502 343 D N -0.112 120.204 120.400 -0.139 0.000 3.012 343 D HA -0.150 4.490 4.640 -0.000 0.000 0.222 343 D C -0.560 175.625 176.300 -0.192 0.000 1.167 343 D CA 0.843 54.783 54.000 -0.100 0.000 0.854 343 D CB -0.480 40.285 40.800 -0.057 0.000 1.107 343 D HN 0.249 nan 8.370 nan 0.000 0.421 344 Q N -0.597 119.049 119.800 -0.256 0.000 2.248 344 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 344 Q C -2.333 173.348 176.000 -0.531 0.000 1.007 344 Q CA -1.907 53.655 55.803 -0.401 0.000 0.877 344 Q CB 0.776 29.295 28.738 -0.364 0.000 1.315 344 Q HN -0.021 nan 8.270 nan 0.000 0.454 345 P HA -0.017 nan 4.420 nan 0.000 0.265 345 P C -0.376 176.435 177.300 -0.814 0.000 1.193 345 P CA -0.027 62.474 63.100 -0.999 0.000 0.765 345 P CB 0.379 30.921 31.700 -1.929 0.000 0.823 346 V N 4.464 124.170 119.914 -0.347 0.000 2.540 346 V HA 0.019 4.139 4.120 -0.000 0.000 0.297 346 V C 0.734 176.825 176.094 -0.005 0.000 1.024 346 V CA 0.944 63.163 62.300 -0.135 0.000 1.105 346 V CB -0.107 31.713 31.823 -0.005 0.000 0.938 346 V HN 0.540 nan 8.190 nan 0.000 0.482 347 T N 7.400 122.000 114.554 0.077 0.000 2.874 347 T HA 0.435 4.785 4.350 -0.000 0.000 0.321 347 T C 0.779 175.557 174.700 0.130 0.000 1.075 347 T CA -0.319 61.923 62.100 0.238 0.000 0.966 347 T CB 0.687 69.732 68.868 0.294 0.000 1.001 347 T HN 0.438 nan 8.240 nan 0.000 0.476 348 L N 1.836 123.130 121.223 0.118 0.000 2.592 348 L HA 0.464 4.804 4.340 -0.000 0.000 0.227 348 L C 1.636 178.538 176.870 0.053 0.000 1.127 348 L CA 0.026 54.903 54.840 0.061 0.000 0.884 348 L CB -0.099 41.978 42.059 0.029 0.000 1.065 348 L HN 0.846 nan 8.230 nan 0.000 0.457 349 G N -0.474 108.370 108.800 0.073 0.000 2.401 349 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.068 349 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.068 349 G C 0.586 175.523 174.900 0.063 0.000 0.911 349 G CA 0.287 45.420 45.100 0.056 0.000 1.242 349 G HN -0.022 nan 8.290 nan 0.000 0.504 350 T N 0.332 114.919 114.554 0.055 0.000 3.100 350 T HA 0.538 4.888 4.350 -0.000 0.000 0.253 350 T C 1.241 175.986 174.700 0.075 0.000 1.118 350 T CA 0.530 62.663 62.100 0.054 0.000 1.058 350 T CB -0.084 68.811 68.868 0.046 0.000 0.953 350 T HN 0.305 nan 8.240 nan 0.000 0.515 351 L N -0.357 120.920 121.223 0.090 0.000 2.558 351 L HA 0.857 5.196 4.340 -0.000 0.000 0.260 351 L C 0.953 177.924 176.870 0.169 0.000 1.130 351 L CA -0.818 54.090 54.840 0.112 0.000 1.049 351 L CB 1.042 43.139 42.059 0.063 0.000 1.758 351 L HN 0.396 nan 8.230 nan 0.000 0.555 352 G N -0.940 107.962 108.800 0.171 0.000 2.351 352 G HA2 0.087 4.047 3.960 -0.000 0.000 0.279 352 G HA3 0.087 4.047 3.960 -0.000 0.000 0.279 352 G C -1.180 173.874 174.900 0.257 0.000 1.297 352 G CA -0.339 44.919 45.100 0.264 0.000 0.886 352 G HN 0.464 nan 8.290 nan 0.000 0.493 353 T N 0.710 115.463 114.554 0.331 0.000 2.930 353 T HA 0.395 4.745 4.350 -0.000 0.000 0.306 353 T C 0.731 175.667 174.700 0.394 0.000 1.045 353 T CA -0.033 62.242 62.100 0.293 0.000 1.134 353 T CB -0.179 68.882 68.868 0.322 0.000 0.961 353 T HN 0.510 nan 8.240 nan 0.000 0.545 354 N N 2.377 121.160 118.700 0.138 0.000 2.354 354 N HA 0.518 5.258 4.740 -0.000 0.000 0.246 354 N C -0.366 175.222 175.510 0.130 0.000 1.285 354 N CA -0.167 52.836 53.050 -0.079 0.000 0.925 354 N CB 0.271 38.656 38.487 -0.171 0.000 1.174 354 N HN 0.664 nan 8.380 nan 0.000 0.478 355 F N -3.242 116.849 119.950 0.235 0.000 2.869 355 F HA 0.851 5.377 4.527 -0.001 0.000 0.325 355 F C 0.507 176.322 175.800 0.023 0.000 1.184 355 F CA -0.788 57.290 58.000 0.129 0.000 0.951 355 F CB 0.785 39.867 39.000 0.137 0.000 1.421 355 F HN 0.660 nan 8.300 nan 0.000 0.501 356 G N 0.620 109.577 108.800 0.260 0.000 2.434 356 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.671 356 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.671 356 G C 0.040 174.979 174.900 0.065 0.000 1.280 356 G CA -0.361 44.846 45.100 0.178 0.000 0.975 356 G HN 1.299 nan 8.290 nan 0.000 0.510 357 R N -1.254 119.280 120.500 0.057 0.000 2.237 357 R HA 0.042 4.382 4.340 -0.000 0.000 0.219 357 R C 2.013 178.327 176.300 0.023 0.000 1.080 357 R CA 2.056 58.176 56.100 0.033 0.000 0.995 357 R CB -0.673 29.646 30.300 0.032 0.000 0.875 357 R HN 0.447 nan 8.270 nan 0.000 0.462 358 c N 1.002 119.617 118.600 0.025 0.000 2.539 358 c HA 0.239 4.809 4.570 -0.000 0.000 0.268 358 c C 0.881 174.965 174.090 -0.010 0.000 1.395 358 c CA -0.519 55.821 56.329 0.019 0.000 1.757 358 c CB -0.302 42.231 42.510 0.039 0.000 1.851 358 c HN 0.195 nan 8.230 nan 0.000 0.545 359 V N 2.340 122.230 119.914 -0.039 0.000 2.530 359 V HA 0.118 4.238 4.120 -0.000 0.000 0.282 359 V C 0.622 176.658 176.094 -0.096 0.000 1.048 359 V CA 0.609 62.836 62.300 -0.121 0.000 0.997 359 V CB 1.082 32.762 31.823 -0.238 0.000 0.987 359 V HN 0.393 nan 8.190 nan 0.000 0.477 360 D N 3.330 123.669 120.400 -0.102 0.000 2.259 360 D HA 0.220 4.860 4.640 -0.000 0.000 0.216 360 D C 0.349 176.628 176.300 -0.034 0.000 0.961 360 D CA 0.862 54.836 54.000 -0.044 0.000 0.878 360 D CB 0.770 41.556 40.800 -0.022 0.000 1.009 360 D HN 0.553 nan 8.370 nan 0.000 0.490 361 L N -3.872 117.290 121.223 -0.102 0.000 2.892 361 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 361 L C -1.517 175.239 176.870 -0.191 0.000 1.058 361 L CA -1.031 53.794 54.840 -0.024 0.000 0.923 361 L CB 1.387 43.483 42.059 0.062 0.000 1.518 361 L HN -0.326 nan 8.230 nan 0.000 0.402 362 F N 0.475 120.456 119.950 0.051 0.000 2.483 362 F HA 0.939 5.466 4.527 -0.000 0.000 0.329 362 F C 0.555 176.369 175.800 0.023 0.000 1.064 362 F CA -0.053 57.975 58.000 0.046 0.000 0.986 362 F CB 2.128 41.165 39.000 0.061 0.000 1.218 362 F HN 0.844 nan 8.300 nan 0.000 0.484 363 A N 1.376 124.300 122.820 0.174 0.000 2.609 363 A HA 0.747 5.067 4.320 -0.000 0.000 0.291 363 A C -3.025 174.530 177.584 -0.050 0.000 1.096 363 A CA -1.970 50.085 52.037 0.030 0.000 0.684 363 A CB 1.277 20.272 19.000 -0.008 0.000 1.282 363 A HN 0.389 nan 8.150 nan 0.000 0.412 364 P HA 0.257 nan 4.420 nan 0.000 0.261 364 P C 0.609 177.763 177.300 -0.243 0.000 1.183 364 P CA 1.112 64.029 63.100 -0.304 0.000 0.761 364 P CB 0.564 31.732 31.700 -0.887 0.000 0.785 365 G N 2.178 111.016 108.800 0.063 0.000 5.253 365 G HA2 0.100 4.060 3.960 -0.000 0.000 0.238 365 G HA3 0.100 4.060 3.960 -0.000 0.000 0.238 365 G C -0.495 174.504 174.900 0.165 0.000 0.867 365 G CA -0.029 45.134 45.100 0.106 0.000 0.717 365 G HN 0.468 nan 8.290 nan 0.000 0.405 366 E N 0.843 121.212 120.200 0.283 0.000 2.272 366 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 366 E C -0.817 176.009 176.600 0.377 0.000 0.877 366 E CA -0.690 55.853 56.400 0.239 0.000 0.755 366 E CB 1.611 31.390 29.700 0.132 0.000 1.192 366 E HN 0.026 nan 8.360 nan 0.000 0.422 367 D N 3.229 123.781 120.400 0.253 0.000 2.737 367 D HA -0.153 4.487 4.640 -0.000 0.000 0.238 367 D C -1.072 175.463 176.300 0.393 0.000 1.157 367 D CA 0.483 54.655 54.000 0.287 0.000 0.694 367 D CB -0.683 40.266 40.800 0.248 0.000 1.021 367 D HN 0.285 nan 8.370 nan 0.000 0.420 368 I N 2.250 122.989 120.570 0.282 0.000 2.304 368 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 368 I C 1.203 177.495 176.117 0.291 0.000 1.018 368 I CA -0.800 60.645 61.300 0.240 0.000 1.260 368 I CB 0.670 38.835 38.000 0.274 0.000 1.390 368 I HN 0.132 nan 8.210 nan 0.000 0.475 369 I N 5.852 126.535 120.570 0.189 0.000 2.556 369 I HA 0.424 4.594 4.170 -0.000 0.000 0.284 369 I C 0.935 177.125 176.117 0.121 0.000 1.114 369 I CA 0.501 61.922 61.300 0.202 0.000 1.418 369 I CB 0.760 38.830 38.000 0.116 0.000 1.394 369 I HN 0.727 nan 8.210 nan 0.000 0.552 370 G N 3.741 112.627 108.800 0.144 0.000 2.608 370 G HA2 0.623 4.582 3.960 -0.000 0.000 0.291 370 G HA3 0.623 4.582 3.960 -0.000 0.000 0.291 370 G C -1.279 173.541 174.900 -0.134 0.000 1.425 370 G CA -0.635 44.317 45.100 -0.247 0.000 0.787 370 G HN 0.775 nan 8.290 nan 0.000 0.484 371 A N 0.042 122.612 122.820 -0.417 0.000 2.567 371 A HA 0.500 4.820 4.320 -0.000 0.000 0.240 371 A C 0.858 178.147 177.584 -0.491 0.000 1.053 371 A CA 1.112 52.670 52.037 -0.797 0.000 0.755 371 A CB 0.139 18.474 19.000 -1.108 0.000 0.978 371 A HN 1.787 nan 8.150 nan 0.000 0.507 372 S N 1.437 116.882 115.700 -0.425 0.000 2.451 372 S HA 0.386 4.856 4.470 -0.000 0.000 0.301 372 S C 1.155 175.695 174.600 -0.100 0.000 1.116 372 S CA -0.056 58.063 58.200 -0.135 0.000 1.093 372 S CB 0.906 64.105 63.200 -0.002 0.000 1.017 372 S HN 1.410 nan 8.310 nan 0.000 0.482 373 S N 3.093 118.759 115.700 -0.056 0.000 2.603 373 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 373 S C 0.704 175.325 174.600 0.035 0.000 0.972 373 S CA 0.419 58.620 58.200 0.002 0.000 0.935 373 S CB -0.324 62.872 63.200 -0.006 0.000 0.769 373 S HN 0.749 nan 8.310 nan 0.000 0.536 374 D N 1.412 121.833 120.400 0.035 0.000 2.178 374 D HA 0.058 4.698 4.640 -0.000 0.000 0.202 374 D C 1.102 177.423 176.300 0.035 0.000 0.974 374 D CA 1.074 55.094 54.000 0.033 0.000 0.841 374 D CB 0.014 40.835 40.800 0.034 0.000 0.953 374 D HN 0.722 nan 8.370 nan 0.000 0.478 375 C N -2.090 117.240 119.300 0.050 0.000 3.312 375 C HA 0.465 4.925 4.460 -0.000 0.000 0.332 375 C C 1.766 176.730 174.990 -0.042 0.000 1.340 375 C CA -0.109 58.917 59.018 0.013 0.000 1.265 375 C CB 1.083 28.825 27.740 0.004 0.000 1.563 375 C HN 0.109 nan 8.230 nan 0.000 0.471 376 S N 0.439 116.051 115.700 -0.147 0.000 2.447 376 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 376 S C 0.974 175.141 174.600 -0.722 0.000 1.006 376 S CA 1.848 59.815 58.200 -0.389 0.000 0.957 376 S CB -0.866 62.201 63.200 -0.222 0.000 0.773 376 S HN 1.721 nan 8.310 nan 0.000 0.507 377 T N -1.796 112.548 114.554 -0.351 0.000 3.215 377 T HA 0.471 4.821 4.350 -0.000 0.000 0.271 377 T C 0.205 174.899 174.700 -0.010 0.000 1.012 377 T CA -0.589 61.397 62.100 -0.190 0.000 0.899 377 T CB -0.925 67.928 68.868 -0.025 0.000 1.089 377 T HN 0.307 nan 8.240 nan 0.000 0.552 378 C N 1.586 120.841 119.300 -0.075 0.000 2.370 378 C HA 0.808 5.267 4.460 -0.000 0.000 0.354 378 C C -0.474 174.430 174.990 -0.143 0.000 1.218 378 C CA -0.719 58.340 59.018 0.069 0.000 2.154 378 C CB -0.309 27.480 27.740 0.082 0.000 2.391 378 C HN 0.595 nan 8.230 nan 0.000 0.540 379 F N 1.345 121.372 119.950 0.128 0.000 2.576 379 F HA 0.737 5.268 4.527 0.007 0.000 0.313 379 F C 0.028 175.883 175.800 0.092 0.000 1.078 379 F CA -0.665 57.396 58.000 0.102 0.000 0.921 379 F CB 1.592 40.641 39.000 0.081 0.000 1.232 379 F HN 0.339 nan 8.300 nan 0.000 0.459 380 V N 1.127 121.206 119.914 0.274 0.000 3.087 380 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 380 V C -1.215 175.021 176.094 0.235 0.000 1.187 380 V CA -0.520 61.899 62.300 0.197 0.000 0.999 380 V CB 2.431 34.321 31.823 0.112 0.000 1.049 380 V HN 0.739 nan 8.190 nan 0.000 0.431 381 S N 4.100 119.891 115.700 0.151 0.000 2.475 381 S HA 0.648 5.118 4.470 -0.000 0.000 0.281 381 S C -0.619 173.978 174.600 -0.004 0.000 1.198 381 S CA -0.346 57.939 58.200 0.141 0.000 1.063 381 S CB 0.674 63.953 63.200 0.131 0.000 0.972 381 S HN 0.771 nan 8.310 nan 0.000 0.486 382 Q N 2.158 121.889 119.800 -0.115 0.000 2.451 382 Q HA 0.587 4.927 4.340 -0.000 0.000 0.281 382 Q C -1.244 174.727 176.000 -0.049 0.000 1.099 382 Q CA -0.886 54.781 55.803 -0.226 0.000 0.806 382 Q CB 2.427 30.780 28.738 -0.641 0.000 1.419 382 Q HN 0.639 nan 8.270 nan 0.000 0.427 383 S N -0.307 115.383 115.700 -0.017 0.000 2.542 383 S HA 0.973 5.443 4.470 -0.000 0.000 0.293 383 S C -0.580 174.041 174.600 0.034 0.000 1.089 383 S CA -0.483 57.742 58.200 0.042 0.000 0.961 383 S CB 1.926 65.154 63.200 0.047 0.000 1.062 383 S HN 0.887 nan 8.310 nan 0.000 0.483 384 G N 0.468 109.301 108.800 0.055 0.000 2.352 384 G HA2 0.255 4.215 3.960 -0.000 0.000 0.302 384 G HA3 0.255 4.215 3.960 -0.000 0.000 0.302 384 G C 0.301 175.234 174.900 0.055 0.000 1.370 384 G CA -0.045 45.079 45.100 0.040 0.000 0.918 384 G HN 0.754 nan 8.290 nan 0.000 0.610 385 T N -1.731 112.843 114.554 0.032 0.000 3.007 385 T HA 0.024 4.373 4.350 -0.000 0.000 0.270 385 T C 2.316 177.047 174.700 0.052 0.000 1.107 385 T CA 2.233 64.353 62.100 0.034 0.000 1.118 385 T CB -0.095 68.773 68.868 0.000 0.000 0.889 385 T HN 0.496 nan 8.240 nan 0.000 0.506 386 S N 1.861 117.606 115.700 0.075 0.000 2.353 386 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 386 S C 2.239 176.879 174.600 0.068 0.000 1.035 386 S CA 1.437 59.690 58.200 0.089 0.000 1.025 386 S CB -0.418 62.880 63.200 0.163 0.000 0.902 386 S HN 0.479 nan 8.310 nan 0.000 0.440 387 Q N 1.090 120.944 119.800 0.090 0.000 2.084 387 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 387 Q C 2.338 178.478 176.000 0.233 0.000 0.978 387 Q CA 1.484 57.377 55.803 0.150 0.000 0.844 387 Q CB -0.676 28.172 28.738 0.184 0.000 0.898 387 Q HN 0.544 nan 8.270 nan 0.000 0.426 388 A N 0.661 123.566 122.820 0.143 0.000 1.851 388 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 388 A C 2.290 179.945 177.584 0.118 0.000 1.195 388 A CA 2.078 54.175 52.037 0.099 0.000 0.622 388 A CB -1.294 17.737 19.000 0.053 0.000 0.831 388 A HN 0.404 nan 8.150 nan 0.000 0.444 389 A N -0.262 122.604 122.820 0.076 0.000 1.917 389 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 389 A C 2.492 180.112 177.584 0.060 0.000 1.182 389 A CA 2.441 54.511 52.037 0.055 0.000 0.633 389 A CB -1.091 17.932 19.000 0.039 0.000 0.819 389 A HN 1.244 nan 8.150 nan 0.000 0.448 390 A N -1.171 121.685 122.820 0.059 0.000 2.019 390 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 390 A C 1.892 179.450 177.584 -0.043 0.000 1.164 390 A CA 1.974 54.008 52.037 -0.006 0.000 0.644 390 A CB -0.776 18.193 19.000 -0.052 0.000 0.805 390 A HN 0.696 nan 8.150 nan 0.000 0.449 391 H N -1.159 117.889 119.070 -0.036 0.000 2.333 391 H HA -0.029 4.526 4.556 -0.002 0.000 0.302 391 H C 2.107 177.419 175.328 -0.027 0.000 1.075 391 H CA 1.737 57.758 56.048 -0.045 0.000 1.348 391 H CB -0.153 29.577 29.762 -0.053 0.000 1.393 391 H HN 0.227 nan 8.280 nan 0.000 0.509 392 V N 0.639 120.624 119.914 0.119 0.000 2.427 392 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 392 V C 2.535 178.652 176.094 0.038 0.000 1.051 392 V CA 1.539 63.879 62.300 0.068 0.000 1.048 392 V CB -0.990 30.866 31.823 0.054 0.000 0.666 392 V HN 0.568 nan 8.190 nan 0.000 0.456 393 A N 0.569 123.404 122.820 0.025 0.000 1.940 393 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 393 A C 2.385 179.964 177.584 -0.008 0.000 1.176 393 A CA 1.968 54.011 52.037 0.010 0.000 0.631 393 A CB -1.042 17.961 19.000 0.004 0.000 0.814 393 A HN 0.532 nan 8.150 nan 0.000 0.446 394 G N -0.163 108.621 108.800 -0.027 0.000 2.394 394 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 394 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 394 G C 1.518 176.402 174.900 -0.027 0.000 1.165 394 G CA 0.961 46.033 45.100 -0.047 0.000 0.784 394 G HN 0.466 nan 8.290 nan 0.000 0.535 395 I N 1.477 122.044 120.570 -0.005 0.000 2.179 395 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 395 I C 3.326 179.446 176.117 0.005 0.000 1.088 395 I CA 0.951 62.253 61.300 0.003 0.000 1.357 395 I CB -0.278 37.740 38.000 0.029 0.000 1.051 395 I HN 0.235 nan 8.210 nan 0.000 0.409 396 A N 0.961 123.791 122.820 0.016 0.000 1.892 396 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 396 A C 2.551 180.139 177.584 0.007 0.000 1.188 396 A CA 2.348 54.396 52.037 0.019 0.000 0.631 396 A CB -1.014 18.000 19.000 0.023 0.000 0.822 396 A HN 0.463 nan 8.150 nan 0.000 0.447 397 A N -1.106 121.713 122.820 -0.002 0.000 1.902 397 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 397 A C 2.214 179.789 177.584 -0.016 0.000 1.181 397 A CA 2.005 54.036 52.037 -0.009 0.000 0.623 397 A CB -0.488 18.500 19.000 -0.020 0.000 0.818 397 A HN 0.464 nan 8.150 nan 0.000 0.443 398 M N -1.017 118.570 119.600 -0.022 0.000 2.086 398 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 398 M C 2.355 178.638 176.300 -0.028 0.000 1.067 398 M CA 1.577 56.859 55.300 -0.031 0.000 1.116 398 M CB -1.174 31.401 32.600 -0.041 0.000 1.348 398 M HN 0.457 nan 8.290 nan 0.000 0.407 399 M N -0.311 119.276 119.600 -0.021 0.000 2.159 399 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 399 M C 2.082 178.380 176.300 -0.003 0.000 1.063 399 M CA 1.442 56.734 55.300 -0.012 0.000 1.110 399 M CB -0.441 32.165 32.600 0.010 0.000 1.374 399 M HN 0.203 nan 8.290 nan 0.000 0.411 400 L N -1.050 120.173 121.223 0.001 0.000 2.313 400 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 400 L C 2.408 179.277 176.870 -0.002 0.000 1.119 400 L CA 0.391 55.234 54.840 0.004 0.000 0.809 400 L CB -0.324 41.741 42.059 0.009 0.000 0.933 400 L HN 0.214 nan 8.230 nan 0.000 0.449 401 S N 0.250 115.945 115.700 -0.009 0.000 2.357 401 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 401 S C 2.244 176.837 174.600 -0.012 0.000 1.031 401 S CA 1.170 59.363 58.200 -0.012 0.000 0.982 401 S CB -0.223 62.966 63.200 -0.018 0.000 0.853 401 S HN 0.483 nan 8.310 nan 0.000 0.458 402 A N 1.090 123.901 122.820 -0.015 0.000 1.930 402 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 402 A C 0.890 178.470 177.584 -0.007 0.000 1.175 402 A CA 0.942 52.970 52.037 -0.014 0.000 0.627 402 A CB -0.071 18.916 19.000 -0.023 0.000 0.815 402 A HN 0.506 nan 8.150 nan 0.000 0.443 403 E N -0.960 119.239 120.200 -0.002 0.000 2.675 403 E HA 0.214 4.564 4.350 -0.000 0.000 0.236 403 E C -2.334 174.269 176.600 0.005 0.000 1.059 403 E CA -1.766 54.636 56.400 0.004 0.000 0.775 403 E CB 1.514 31.220 29.700 0.010 0.000 1.356 403 E HN 0.211 nan 8.360 nan 0.000 0.403 404 P HA -0.114 nan 4.420 nan 0.000 0.223 404 P C 0.601 177.905 177.300 0.006 0.000 1.151 404 P CA 0.863 63.966 63.100 0.005 0.000 0.787 404 P CB 0.353 32.054 31.700 0.002 0.000 0.788 405 E N -0.723 119.480 120.200 0.006 0.000 2.502 405 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 405 E C 0.321 176.926 176.600 0.008 0.000 1.062 405 E CA -0.265 56.138 56.400 0.006 0.000 0.867 405 E CB -0.257 29.446 29.700 0.005 0.000 0.888 405 E HN 0.301 nan 8.360 nan 0.000 0.510 406 L N 2.473 123.702 121.223 0.011 0.000 2.513 406 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 406 L C 1.162 178.040 176.870 0.014 0.000 1.187 406 L CA -0.007 54.842 54.840 0.015 0.000 0.895 406 L CB 0.371 42.442 42.059 0.021 0.000 1.147 406 L HN 0.151 nan 8.230 nan 0.000 0.483 407 T N 0.335 114.897 114.554 0.013 0.000 2.732 407 T HA 0.092 4.442 4.350 -0.000 0.000 0.287 407 T C 0.915 175.625 174.700 0.016 0.000 0.993 407 T CA -0.752 61.355 62.100 0.012 0.000 0.966 407 T CB 0.987 69.860 68.868 0.009 0.000 1.047 407 T HN 0.450 nan 8.240 nan 0.000 0.527 408 L N 0.938 122.169 121.223 0.014 0.000 2.109 408 L HA 0.220 4.560 4.340 -0.000 0.000 0.207 408 L C 2.728 179.609 176.870 0.019 0.000 1.086 408 L CA 2.148 56.998 54.840 0.016 0.000 0.760 408 L CB -1.656 40.410 42.059 0.013 0.000 0.910 408 L HN 0.913 nan 8.230 nan 0.000 0.437 409 A N -0.909 121.920 122.820 0.015 0.000 1.930 409 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 409 A C 2.164 179.759 177.584 0.018 0.000 1.175 409 A CA 1.625 53.672 52.037 0.016 0.000 0.627 409 A CB -0.509 18.498 19.000 0.011 0.000 0.815 409 A HN 0.580 nan 8.150 nan 0.000 0.443 410 E N -0.759 119.452 120.200 0.017 0.000 2.072 410 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 410 E C 1.933 178.554 176.600 0.035 0.000 0.985 410 E CA 1.058 57.469 56.400 0.019 0.000 0.801 410 E CB -0.220 29.489 29.700 0.016 0.000 0.750 410 E HN 0.509 nan 8.360 nan 0.000 0.452 411 L N 1.253 122.499 121.223 0.038 0.000 2.046 411 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 411 L C 2.363 179.270 176.870 0.062 0.000 1.077 411 L CA 1.715 56.587 54.840 0.052 0.000 0.747 411 L CB -0.212 41.871 42.059 0.041 0.000 0.896 411 L HN -0.103 nan 8.230 nan 0.000 0.432 412 R N -0.571 119.957 120.500 0.048 0.000 2.070 412 R HA -0.243 4.097 4.340 -0.000 0.000 0.233 412 R C 2.344 178.678 176.300 0.057 0.000 1.137 412 R CA 1.910 58.039 56.100 0.048 0.000 0.945 412 R CB -0.283 30.038 30.300 0.034 0.000 0.845 412 R HN 0.710 nan 8.270 nan 0.000 0.430 413 Q N -0.715 119.113 119.800 0.047 0.000 2.291 413 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 413 Q C 1.859 177.900 176.000 0.069 0.000 0.970 413 Q CA 1.360 57.190 55.803 0.045 0.000 0.876 413 Q CB -0.145 28.603 28.738 0.018 0.000 0.935 413 Q HN 0.120 nan 8.270 nan 0.000 0.455 414 R N 0.379 120.935 120.500 0.094 0.000 2.066 414 R HA 0.109 4.449 4.340 -0.000 0.000 0.232 414 R C 2.033 178.497 176.300 0.273 0.000 1.131 414 R CA 1.293 57.505 56.100 0.187 0.000 0.955 414 R CB -0.401 30.027 30.300 0.213 0.000 0.851 414 R HN 0.343 nan 8.270 nan 0.000 0.432 415 L N -0.098 121.237 121.223 0.187 0.000 2.042 415 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 415 L C 2.185 179.146 176.870 0.153 0.000 1.076 415 L CA 1.401 56.343 54.840 0.170 0.000 0.749 415 L CB -0.359 41.765 42.059 0.108 0.000 0.893 415 L HN 0.245 nan 8.230 nan 0.000 0.432 416 I N -1.305 119.334 120.570 0.114 0.000 2.252 416 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 416 I C 2.567 178.718 176.117 0.058 0.000 1.102 416 I CA 1.236 62.586 61.300 0.082 0.000 1.385 416 I CB -0.403 37.635 38.000 0.063 0.000 1.064 416 I HN 0.298 nan 8.210 nan 0.000 0.414 417 H N 0.948 119.979 119.070 -0.064 0.000 2.319 417 H HA -0.195 4.361 4.556 0.000 0.000 0.299 417 H C 1.650 176.817 175.328 -0.269 0.000 1.092 417 H CA 2.052 57.964 56.048 -0.227 0.000 1.302 417 H CB -0.092 29.421 29.762 -0.414 0.000 1.373 417 H HN 0.199 nan 8.280 nan 0.000 0.497 418 F N 0.190 120.186 119.950 0.078 0.000 2.797 418 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 418 F C 1.185 176.987 175.800 0.003 0.000 1.130 418 F CA 0.055 58.070 58.000 0.025 0.000 1.387 418 F CB -0.027 39.030 39.000 0.094 0.000 1.107 418 F HN -0.052 nan 8.300 nan 0.000 0.577 419 S N 0.424 116.203 115.700 0.131 0.000 2.585 419 S HA 0.504 4.974 4.470 -0.000 0.000 0.273 419 S C 0.438 175.072 174.600 0.056 0.000 1.339 419 S CA -0.649 57.609 58.200 0.098 0.000 1.028 419 S CB 0.718 63.972 63.200 0.090 0.000 0.906 419 S HN 0.207 nan 8.310 nan 0.000 0.528 420 A N 2.756 125.614 122.820 0.062 0.000 2.409 420 A HA 0.429 4.749 4.320 -0.000 0.000 0.262 420 A C -0.009 177.598 177.584 0.038 0.000 1.113 420 A CA -0.266 51.796 52.037 0.042 0.000 0.790 420 A CB 0.095 19.123 19.000 0.047 0.000 1.046 420 A HN 0.728 nan 8.150 nan 0.000 0.496 421 K N 1.589 122.001 120.400 0.019 0.000 2.164 421 K HA 0.426 4.746 4.320 -0.000 0.000 0.258 421 K C -0.852 175.758 176.600 0.016 0.000 0.951 421 K CA -0.653 55.646 56.287 0.020 0.000 0.844 421 K CB 1.081 33.581 32.500 0.001 0.000 1.099 421 K HN 0.664 nan 8.250 nan 0.000 0.435 422 D N 1.112 121.526 120.400 0.023 0.000 2.699 422 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 422 D C 0.032 176.333 176.300 0.002 0.000 1.136 422 D CA 0.558 54.568 54.000 0.016 0.000 0.668 422 D CB -1.017 39.791 40.800 0.013 0.000 1.060 422 D HN 0.260 nan 8.370 nan 0.000 0.429 423 V N -0.355 119.555 119.914 -0.006 0.000 3.548 423 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 423 V C 0.909 176.968 176.094 -0.058 0.000 1.446 423 V CA 0.014 62.300 62.300 -0.024 0.000 1.023 423 V CB 0.507 32.323 31.823 -0.011 0.000 0.820 423 V HN 0.226 nan 8.190 nan 0.000 0.438 424 I N 2.187 122.714 120.570 -0.072 0.000 2.441 424 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 424 I C -0.088 175.965 176.117 -0.106 0.000 1.049 424 I CA -0.115 61.100 61.300 -0.142 0.000 1.381 424 I CB 0.639 38.525 38.000 -0.191 0.000 1.409 424 I HN 0.162 nan 8.210 nan 0.000 0.523 425 N N 6.480 125.088 118.700 -0.153 0.000 2.402 425 N HA 0.010 4.750 4.740 -0.000 0.000 0.252 425 N C 1.040 176.461 175.510 -0.149 0.000 1.118 425 N CA -0.129 52.854 53.050 -0.111 0.000 0.945 425 N CB 0.912 39.340 38.487 -0.097 0.000 1.147 425 N HN 0.578 nan 8.380 nan 0.000 0.495 426 E N 1.715 121.894 120.200 -0.036 0.000 2.427 426 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 426 E C 1.081 177.694 176.600 0.023 0.000 1.028 426 E CA 0.224 56.667 56.400 0.071 0.000 0.864 426 E CB -0.116 29.741 29.700 0.262 0.000 0.813 426 E HN 0.469 nan 8.360 nan 0.000 0.514 427 A N 1.207 124.016 122.820 -0.018 0.000 2.032 427 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 427 A C 1.851 179.399 177.584 -0.061 0.000 1.165 427 A CA 1.334 53.356 52.037 -0.024 0.000 0.645 427 A CB -1.312 17.675 19.000 -0.023 0.000 0.807 427 A HN 0.549 nan 8.150 nan 0.000 0.453 428 W N -0.173 120.913 121.300 -0.355 0.000 2.342 428 W HA -0.041 4.620 4.660 0.001 0.000 0.297 428 W C -0.003 176.262 176.519 -0.423 0.000 1.213 428 W CA 0.923 58.011 57.345 -0.429 0.000 1.251 428 W CB -0.177 28.913 29.460 -0.616 0.000 1.136 428 W HN 0.181 nan 8.180 nan 0.000 0.526 429 F N 1.322 121.302 119.950 0.050 0.000 2.406 429 F HA 0.275 4.802 4.527 0.000 0.000 0.327 429 F C -1.413 174.176 175.800 -0.351 0.000 1.153 429 F CA -3.001 54.824 58.000 -0.291 0.000 1.218 429 F CB -1.250 37.631 39.000 -0.198 0.000 1.215 429 F HN -0.383 nan 8.300 nan 0.000 0.570 430 P HA 0.012 nan 4.420 nan 0.000 0.269 430 P C 0.714 177.981 177.300 -0.055 0.000 1.215 430 P CA -0.054 62.953 63.100 -0.155 0.000 0.780 430 P CB 0.561 32.176 31.700 -0.142 0.000 0.898 431 E N 1.923 122.106 120.200 -0.029 0.000 2.070 431 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 431 E C 1.008 177.615 176.600 0.011 0.000 1.004 431 E CA 1.651 58.051 56.400 -0.001 0.000 0.805 431 E CB -0.195 29.503 29.700 -0.003 0.000 0.744 431 E HN 0.521 nan 8.360 nan 0.000 0.451 432 D N -0.413 119.992 120.400 0.009 0.000 2.350 432 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 432 D C 1.336 177.654 176.300 0.029 0.000 0.968 432 D CA 0.536 54.549 54.000 0.021 0.000 0.894 432 D CB -0.053 40.764 40.800 0.027 0.000 0.909 432 D HN 0.266 nan 8.370 nan 0.000 0.520 433 Q N 0.163 119.973 119.800 0.016 0.000 2.352 433 Q HA 0.163 4.503 4.340 -0.000 0.000 0.212 433 Q C 1.986 177.983 176.000 -0.006 0.000 0.888 433 Q CA -0.086 55.725 55.803 0.013 0.000 0.934 433 Q CB 0.306 29.023 28.738 -0.035 0.000 1.093 433 Q HN 0.357 nan 8.270 nan 0.000 0.523 434 R N 0.076 120.600 120.500 0.040 0.000 2.081 434 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 434 R C 2.304 178.641 176.300 0.063 0.000 1.131 434 R CA 1.245 57.401 56.100 0.094 0.000 0.960 434 R CB -0.230 30.137 30.300 0.111 0.000 0.856 434 R HN -0.004 nan 8.270 nan 0.000 0.436 435 V N 1.283 121.224 119.914 0.044 0.000 2.295 435 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 435 V C 2.147 178.260 176.094 0.032 0.000 1.049 435 V CA 1.687 64.010 62.300 0.038 0.000 1.024 435 V CB -0.339 31.503 31.823 0.031 0.000 0.648 435 V HN 0.284 nan 8.190 nan 0.000 0.447 436 L N -0.676 120.561 121.223 0.024 0.000 2.240 436 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 436 L C 1.026 177.905 176.870 0.015 0.000 1.106 436 L CA 0.514 55.368 54.840 0.023 0.000 0.793 436 L CB -0.599 41.477 42.059 0.029 0.000 0.927 436 L HN 0.264 nan 8.230 nan 0.000 0.446 437 T N 2.809 117.349 114.554 -0.024 0.000 2.779 437 T HA 0.180 4.530 4.350 -0.000 0.000 0.296 437 T C -2.215 172.511 174.700 0.043 0.000 0.938 437 T CA -0.984 61.081 62.100 -0.059 0.000 1.119 437 T CB 0.674 69.296 68.868 -0.409 0.000 0.891 437 T HN 0.007 nan 8.240 nan 0.000 0.526 438 P HA 0.132 nan 4.420 nan 0.000 0.276 438 P C -0.285 177.160 177.300 0.241 0.000 1.243 438 P CA -0.482 62.710 63.100 0.153 0.000 0.768 438 P CB 0.547 32.325 31.700 0.130 0.000 0.856 439 N N 4.373 123.170 118.700 0.162 0.000 3.124 439 N HA 0.186 4.926 4.740 -0.000 0.000 0.284 439 N C -0.987 174.599 175.510 0.127 0.000 1.209 439 N CA 0.036 53.169 53.050 0.138 0.000 1.149 439 N CB -0.734 37.810 38.487 0.095 0.000 1.434 439 N HN 0.417 nan 8.380 nan 0.000 0.529 440 L N 1.308 122.651 121.223 0.200 0.000 2.464 440 L HA 0.494 4.834 4.340 -0.000 0.000 0.266 440 L C -0.763 176.240 176.870 0.222 0.000 0.965 440 L CA -0.977 53.965 54.840 0.171 0.000 0.833 440 L CB 2.375 44.526 42.059 0.152 0.000 1.296 440 L HN -0.178 nan 8.230 nan 0.000 0.405 441 V N 2.051 122.054 119.914 0.148 0.000 2.448 441 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 441 V C 0.525 176.687 176.094 0.113 0.000 1.025 441 V CA -0.715 61.674 62.300 0.148 0.000 0.859 441 V CB 1.707 33.593 31.823 0.105 0.000 0.988 441 V HN 0.879 nan 8.190 nan 0.000 0.431 442 A N 3.904 126.788 122.820 0.107 0.000 2.520 442 A HA 0.694 5.014 4.320 -0.000 0.000 0.235 442 A C 0.429 178.061 177.584 0.079 0.000 1.065 442 A CA 0.695 52.787 52.037 0.092 0.000 0.764 442 A CB 0.225 19.272 19.000 0.079 0.000 1.002 442 A HN 1.769 nan 8.150 nan 0.000 0.502 443 A N 1.440 124.316 122.820 0.093 0.000 2.574 443 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 443 A C -0.553 177.067 177.584 0.060 0.000 1.062 443 A CA -0.688 51.395 52.037 0.075 0.000 0.686 443 A CB 0.569 19.622 19.000 0.089 0.000 1.285 443 A HN 0.848 nan 8.150 nan 0.000 0.403 444 L N 2.459 123.684 121.223 0.004 0.000 2.467 444 L HA 0.319 4.659 4.340 -0.000 0.000 0.270 444 L C -1.707 175.053 176.870 -0.184 0.000 1.205 444 L CA -1.376 53.421 54.840 -0.071 0.000 0.828 444 L CB 0.410 42.426 42.059 -0.071 0.000 1.101 444 L HN 0.507 nan 8.230 nan 0.000 0.479 445 P HA 0.220 nan 4.420 nan 0.000 0.274 445 P C -2.486 174.567 177.300 -0.413 0.000 1.231 445 P CA -1.170 61.391 63.100 -0.899 0.000 0.790 445 P CB -0.266 30.676 31.700 -1.264 0.000 0.951 446 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 31.695 31.700 -0.008 0.000 0.726