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 2wvr_1_C DATA FIRST_RESID 167 DATA SEQUENCE APAYQRFHAL AQPGLPGLVL PYKYQVLAEM FRSMDTIVGM LHNRSETPTF DATA SEQUENCE AKVQRGVQDM MRRRFEERNV GQIKTVYPAS YRFRQEXXXX XXXXXXXXXX DATA SEQUENCE XQLTIEPLLE QEADGAAPQL TASRLLQRRQ IFSQKLVEHV KEHHKAFLAS DATA SEQUENCE LSPAMVVPED QLTRWHPRFN VDEVPDIEPA ALPQPPA 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 167 A HA 0.000 nan 4.320 nan 0.000 0.244 167 A C 0.000 177.400 177.584 -0.306 0.000 1.274 167 A CA 0.000 51.917 52.037 -0.200 0.000 0.836 167 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 168 P HA -0.117 nan 4.420 nan 0.000 0.247 168 P C 0.923 177.897 177.300 -0.545 0.000 1.063 168 P CA 1.394 64.218 63.100 -0.460 0.000 0.761 168 P CB -0.276 31.004 31.700 -0.701 0.000 0.630 169 A N 4.475 127.073 122.820 -0.370 0.000 1.902 169 A HA -0.208 4.113 4.320 0.002 0.000 0.217 169 A C 1.858 179.278 177.584 -0.273 0.000 1.181 169 A CA 1.878 53.708 52.037 -0.345 0.000 0.623 169 A CB -1.312 17.668 19.000 -0.034 0.000 0.818 169 A HN 0.751 nan 8.150 nan 0.000 0.443 170 Y N -0.553 119.682 120.300 -0.108 0.000 2.569 170 Y HA -0.036 4.515 4.550 0.001 0.000 0.293 170 Y C 1.910 177.746 175.900 -0.107 0.000 1.144 170 Y CA 1.268 59.348 58.100 -0.032 0.000 1.321 170 Y CB -0.377 38.082 38.460 -0.002 0.000 0.982 170 Y HN 0.403 nan 8.280 nan 0.000 0.558 171 Q N 0.339 119.720 119.800 -0.698 0.000 2.388 171 Q HA 0.094 4.435 4.340 0.002 0.000 0.204 171 Q C 2.215 178.005 176.000 -0.350 0.000 0.946 171 Q CA 0.185 55.574 55.803 -0.690 0.000 0.880 171 Q CB -0.058 28.017 28.738 -1.105 0.000 0.997 171 Q HN 0.373 nan 8.270 nan 0.000 0.552 172 R N 0.244 120.424 120.500 -0.533 0.000 2.133 172 R HA -0.148 4.193 4.340 0.002 0.000 0.247 172 R C 0.457 176.498 176.300 -0.432 0.000 1.151 172 R CA 1.432 57.154 56.100 -0.630 0.000 0.971 172 R CB -0.022 29.599 30.300 -1.132 0.000 0.866 172 R HN 0.145 nan 8.270 nan 0.000 0.447 173 F N -1.540 118.406 119.950 -0.006 0.000 2.855 173 F HA 0.204 4.732 4.527 0.003 0.000 0.317 173 F C 1.138 176.996 175.800 0.097 0.000 1.169 173 F CA -0.808 57.211 58.000 0.031 0.000 1.299 173 F CB -0.247 38.762 39.000 0.015 0.000 0.962 173 F HN 0.011 nan 8.300 nan 0.000 0.506 174 H N 0.978 120.159 119.070 0.185 0.000 2.299 174 H HA -0.004 4.554 4.556 0.003 0.000 0.302 174 H C 2.282 177.719 175.328 0.181 0.000 1.078 174 H CA 2.051 58.233 56.048 0.223 0.000 1.323 174 H CB 0.165 30.123 29.762 0.327 0.000 1.381 174 H HN 0.195 nan 8.280 nan 0.000 0.498 175 A N 1.128 124.082 122.820 0.223 0.000 1.881 175 A HA -0.226 4.095 4.320 0.002 0.000 0.219 175 A C 2.523 180.153 177.584 0.076 0.000 1.215 175 A CA 2.128 54.255 52.037 0.151 0.000 0.648 175 A CB -1.222 17.880 19.000 0.170 0.000 0.832 175 A HN 0.509 nan 8.150 nan 0.000 0.455 176 L N -1.242 120.038 121.223 0.095 0.000 2.191 176 L HA -0.164 4.177 4.340 0.002 0.000 0.212 176 L C 2.815 179.696 176.870 0.018 0.000 1.103 176 L CA 0.985 55.859 54.840 0.057 0.000 0.769 176 L CB -0.585 41.502 42.059 0.046 0.000 0.908 176 L HN 0.490 nan 8.230 nan 0.000 0.438 177 A N -1.440 121.384 122.820 0.006 0.000 2.235 177 A HA -0.016 4.305 4.320 0.002 0.000 0.208 177 A C 0.901 178.443 177.584 -0.069 0.000 1.172 177 A CA 0.230 52.252 52.037 -0.024 0.000 0.786 177 A CB -0.153 18.846 19.000 -0.000 0.000 0.804 177 A HN 0.242 nan 8.150 nan 0.000 0.479 178 Q N 0.176 119.924 119.800 -0.087 0.000 2.304 178 Q HA 0.273 4.614 4.340 0.002 0.000 0.260 178 Q C -1.490 174.492 176.000 -0.030 0.000 0.965 178 Q CA -1.902 53.853 55.803 -0.080 0.000 0.898 178 Q CB 0.626 29.324 28.738 -0.067 0.000 1.196 178 Q HN 0.245 nan 8.270 nan 0.000 0.402 179 P HA -0.075 nan 4.420 nan 0.000 0.212 179 P C 0.164 177.460 177.300 -0.007 0.000 1.180 179 P CA 0.729 63.823 63.100 -0.010 0.000 0.906 179 P CB -0.028 31.669 31.700 -0.005 0.000 0.782 180 G N 0.960 109.757 108.800 -0.005 0.000 2.424 180 G HA2 -0.144 3.817 3.960 0.002 0.000 0.291 180 G HA3 -0.144 3.817 3.960 0.002 0.000 0.291 180 G C 0.892 175.786 174.900 -0.010 0.000 0.712 180 G CA 0.072 45.168 45.100 -0.006 0.000 1.874 180 G HN 0.136 nan 8.290 nan 0.000 0.434 181 L N 1.644 122.860 121.223 -0.010 0.000 2.125 181 L HA -0.235 4.106 4.340 0.002 0.000 0.234 181 L C 0.931 177.792 176.870 -0.015 0.000 1.110 181 L CA 2.140 56.974 54.840 -0.011 0.000 0.832 181 L CB -1.499 40.553 42.059 -0.012 0.000 0.922 181 L HN 0.474 nan 8.230 nan 0.000 0.449 182 P HA 0.171 nan 4.420 nan 0.000 0.262 182 P C 0.012 177.283 177.300 -0.050 0.000 1.339 182 P CA 1.003 64.078 63.100 -0.040 0.000 0.706 182 P CB -0.064 31.605 31.700 -0.051 0.000 1.424 183 G N -1.195 107.552 108.800 -0.089 0.000 3.101 183 G HA2 0.131 4.093 3.960 0.002 0.000 0.672 183 G HA3 0.131 4.093 3.960 0.002 0.000 0.672 183 G C -1.434 173.305 174.900 -0.268 0.000 1.331 183 G CA -0.522 44.511 45.100 -0.112 0.000 0.925 183 G HN 0.510 nan 8.290 nan 0.000 0.596 184 L N 3.339 124.369 121.223 -0.323 0.000 3.047 184 L HA 0.548 4.889 4.340 0.002 0.000 0.242 184 L C 0.461 177.202 176.870 -0.216 0.000 1.315 184 L CA -0.688 53.758 54.840 -0.656 0.000 1.042 184 L CB 0.880 42.578 42.059 -0.601 0.000 1.420 184 L HN 0.503 nan 8.230 nan 0.000 0.517 185 V N 1.693 121.666 119.914 0.098 0.000 2.614 185 V HA 0.149 4.270 4.120 0.002 0.000 0.291 185 V C 0.741 177.117 176.094 0.470 0.000 1.049 185 V CA -0.379 62.098 62.300 0.295 0.000 1.038 185 V CB 1.209 33.184 31.823 0.252 0.000 0.980 185 V HN 0.308 nan 8.190 nan 0.000 0.481 186 L N 6.746 128.139 121.223 0.284 0.000 2.395 186 L HA 0.353 4.695 4.340 0.002 0.000 0.269 186 L C -2.125 174.807 176.870 0.105 0.000 1.133 186 L CA -1.673 53.282 54.840 0.192 0.000 0.812 186 L CB 0.839 43.005 42.059 0.178 0.000 1.125 186 L HN 0.441 nan 8.230 nan 0.000 0.452 187 P HA -0.052 nan 4.420 nan 0.000 0.269 187 P C 0.085 177.418 177.300 0.055 0.000 1.215 187 P CA -0.012 63.023 63.100 -0.109 0.000 0.780 187 P CB 0.432 31.826 31.700 -0.510 0.000 0.898 188 Y N 2.763 123.036 120.300 -0.044 0.000 2.165 188 Y HA -0.301 4.250 4.550 0.001 0.000 0.286 188 Y C 1.916 177.827 175.900 0.019 0.000 1.155 188 Y CA 1.815 59.865 58.100 -0.084 0.000 1.164 188 Y CB -0.182 38.202 38.460 -0.127 0.000 0.978 188 Y HN 0.279 nan 8.280 nan 0.000 0.513 189 K N -1.266 119.330 120.400 0.327 0.000 2.152 189 K HA -0.224 4.098 4.320 0.002 0.000 0.206 189 K C 1.520 178.320 176.600 0.334 0.000 1.048 189 K CA 1.771 58.246 56.287 0.315 0.000 0.933 189 K CB -0.540 32.133 32.500 0.289 0.000 0.721 189 K HN 0.340 nan 8.250 nan 0.000 0.447 190 Y N 1.921 122.240 120.300 0.031 0.000 2.365 190 Y HA -0.015 4.536 4.550 0.002 0.000 0.293 190 Y C 2.324 178.246 175.900 0.037 0.000 1.119 190 Y CA 0.403 58.516 58.100 0.022 0.000 1.203 190 Y CB -0.366 38.095 38.460 0.002 0.000 1.026 190 Y HN 0.103 nan 8.280 nan 0.000 0.549 191 Q N -0.631 119.252 119.800 0.139 0.000 2.079 191 Q HA -0.125 4.217 4.340 0.002 0.000 0.200 191 Q C 2.362 178.378 176.000 0.027 0.000 0.974 191 Q CA 1.629 57.455 55.803 0.039 0.000 0.840 191 Q CB -0.378 28.292 28.738 -0.114 0.000 0.898 191 Q HN 0.270 nan 8.270 nan 0.000 0.430 192 V N 1.321 121.226 119.914 -0.015 0.000 2.252 192 V HA -0.290 3.831 4.120 0.002 0.000 0.249 192 V C 2.243 178.408 176.094 0.120 0.000 1.056 192 V CA 1.740 64.062 62.300 0.037 0.000 1.022 192 V CB -0.585 31.297 31.823 0.098 0.000 0.641 192 V HN 0.310 nan 8.190 nan 0.000 0.445 193 L N 0.682 122.004 121.223 0.164 0.000 2.012 193 L HA -0.165 4.177 4.340 0.002 0.000 0.210 193 L C 2.492 179.564 176.870 0.336 0.000 1.073 193 L CA 2.472 57.454 54.840 0.237 0.000 0.748 193 L CB -0.926 41.260 42.059 0.212 0.000 0.891 193 L HN 0.252 nan 8.230 nan 0.000 0.431 194 A N -1.031 122.032 122.820 0.404 0.000 1.948 194 A HA -0.217 4.105 4.320 0.002 0.000 0.220 194 A C 2.147 179.896 177.584 0.275 0.000 1.177 194 A CA 1.830 54.171 52.037 0.508 0.000 0.636 194 A CB -0.577 18.649 19.000 0.378 0.000 0.815 194 A HN 0.560 nan 8.150 nan 0.000 0.449 195 E N -0.310 119.986 120.200 0.160 0.000 2.047 195 E HA -0.145 4.206 4.350 0.002 0.000 0.191 195 E C 2.060 178.674 176.600 0.024 0.000 0.987 195 E CA 1.183 57.627 56.400 0.074 0.000 0.799 195 E CB -0.479 29.239 29.700 0.030 0.000 0.752 195 E HN 0.718 nan 8.360 nan 0.000 0.449 196 M N -0.228 119.400 119.600 0.046 0.000 2.267 196 M HA -0.165 4.316 4.480 0.002 0.000 0.263 196 M C 2.071 178.320 176.300 -0.085 0.000 1.063 196 M CA 1.022 56.298 55.300 -0.039 0.000 1.090 196 M CB -0.307 32.383 32.600 0.150 0.000 1.392 196 M HN 0.029 nan 8.290 nan 0.000 0.422 197 F N 1.137 120.966 119.950 -0.203 0.000 2.022 197 F HA -0.154 4.374 4.527 0.002 0.000 0.293 197 F C 2.377 178.063 175.800 -0.191 0.000 1.142 197 F CA 1.590 59.391 58.000 -0.331 0.000 1.177 197 F CB -0.530 37.985 39.000 -0.809 0.000 0.982 197 F HN -0.085 nan 8.300 nan 0.000 0.473 198 R N 0.358 120.787 120.500 -0.118 0.000 2.261 198 R HA -0.302 4.039 4.340 0.002 0.000 0.241 198 R C 2.255 178.393 176.300 -0.270 0.000 1.113 198 R CA 2.516 58.518 56.100 -0.164 0.000 0.908 198 R CB -1.426 28.855 30.300 -0.032 0.000 0.938 198 R HN 0.363 nan 8.270 nan 0.000 0.427 199 S N 0.875 116.431 115.700 -0.240 0.000 2.426 199 S HA -0.287 4.184 4.470 0.002 0.000 0.220 199 S C 1.843 176.245 174.600 -0.331 0.000 1.040 199 S CA 1.735 59.772 58.200 -0.271 0.000 1.094 199 S CB -0.540 62.469 63.200 -0.319 0.000 1.072 199 S HN 0.400 nan 8.310 nan 0.000 0.415 200 M N 1.719 121.063 119.600 -0.426 0.000 2.308 200 M HA -0.318 4.163 4.480 0.002 0.000 0.257 200 M C 1.878 177.992 176.300 -0.309 0.000 1.070 200 M CA 2.616 57.693 55.300 -0.372 0.000 1.080 200 M CB -0.643 31.772 32.600 -0.308 0.000 1.274 200 M HN 0.239 nan 8.290 nan 0.000 0.434 201 D N -0.437 119.690 120.400 -0.455 0.000 2.149 201 D HA -0.195 4.447 4.640 0.002 0.000 0.194 201 D C 1.994 178.148 176.300 -0.244 0.000 1.001 201 D CA 2.619 56.367 54.000 -0.421 0.000 0.849 201 D CB -0.242 39.968 40.800 -0.984 0.000 0.939 201 D HN 0.745 nan 8.370 nan 0.000 0.449 202 T N -1.379 113.036 114.554 -0.231 0.000 2.668 202 T HA -0.128 4.223 4.350 0.002 0.000 0.262 202 T C 2.167 176.801 174.700 -0.109 0.000 1.045 202 T CA 1.217 63.233 62.100 -0.141 0.000 1.152 202 T CB -0.498 68.297 68.868 -0.121 0.000 0.864 202 T HN 0.061 nan 8.240 nan 0.000 0.419 203 I N 1.692 122.182 120.570 -0.133 0.000 2.118 203 I HA -0.142 4.029 4.170 0.002 0.000 0.241 203 I C 2.824 178.899 176.117 -0.070 0.000 1.070 203 I CA 0.976 62.212 61.300 -0.106 0.000 1.327 203 I CB -1.657 36.258 38.000 -0.142 0.000 1.034 203 I HN 0.179 nan 8.210 nan 0.000 0.405 204 V N 1.432 121.300 119.914 -0.077 0.000 2.282 204 V HA -0.264 3.857 4.120 0.002 0.000 0.249 204 V C 2.712 178.823 176.094 0.028 0.000 1.057 204 V CA 2.243 64.531 62.300 -0.020 0.000 1.032 204 V CB -1.499 30.327 31.823 0.005 0.000 0.645 204 V HN 0.561 nan 8.190 nan 0.000 0.447 205 G N -0.987 107.811 108.800 -0.004 0.000 2.459 205 G HA2 -0.377 3.585 3.960 0.002 0.000 0.217 205 G HA3 -0.377 3.585 3.960 0.002 0.000 0.217 205 G C 1.635 176.574 174.900 0.064 0.000 1.183 205 G CA 1.285 46.400 45.100 0.025 0.000 0.776 205 G HN 0.458 nan 8.290 nan 0.000 0.552 206 M N 0.026 119.634 119.600 0.012 0.000 2.088 206 M HA -0.113 4.368 4.480 0.002 0.000 0.256 206 M C 2.523 178.832 176.300 0.016 0.000 1.071 206 M CA 1.657 56.960 55.300 0.005 0.000 1.097 206 M CB -0.279 32.309 32.600 -0.022 0.000 1.315 206 M HN 0.252 nan 8.290 nan 0.000 0.406 207 L N -1.094 120.141 121.223 0.020 0.000 1.976 207 L HA -0.276 4.065 4.340 0.002 0.000 0.209 207 L C 2.918 179.813 176.870 0.040 0.000 1.071 207 L CA 1.871 56.724 54.840 0.020 0.000 0.746 207 L CB -1.699 40.371 42.059 0.019 0.000 0.890 207 L HN 0.524 nan 8.230 nan 0.000 0.432 208 H N 0.966 120.027 119.070 -0.014 0.000 2.357 208 H HA -0.201 4.356 4.556 0.002 0.000 0.296 208 H C 1.943 177.265 175.328 -0.011 0.000 1.108 208 H CA 2.192 58.235 56.048 -0.009 0.000 1.273 208 H CB 0.035 29.795 29.762 -0.003 0.000 1.367 208 H HN 0.357 nan 8.280 nan 0.000 0.498 209 N N 0.910 119.633 118.700 0.038 0.000 2.084 209 N HA -0.142 4.599 4.740 0.002 0.000 0.190 209 N C 2.136 177.598 175.510 -0.080 0.000 1.030 209 N CA 1.438 54.477 53.050 -0.017 0.000 0.849 209 N CB -0.450 38.066 38.487 0.048 0.000 1.012 209 N HN 0.539 nan 8.380 nan 0.000 0.423 210 R N 0.895 121.362 120.500 -0.055 0.000 2.319 210 R HA 0.152 4.493 4.340 0.002 0.000 0.204 210 R C -0.313 175.942 176.300 -0.074 0.000 0.954 210 R CA 0.398 56.466 56.100 -0.054 0.000 1.066 210 R CB -0.336 29.945 30.300 -0.032 0.000 0.991 210 R HN -0.097 nan 8.270 nan 0.000 0.486 211 S N 0.275 115.901 115.700 -0.123 0.000 3.787 211 S HA -0.150 4.321 4.470 0.002 0.000 0.321 211 S C -0.348 174.209 174.600 -0.072 0.000 1.119 211 S CA 1.060 59.182 58.200 -0.131 0.000 0.918 211 S CB -1.237 61.900 63.200 -0.105 0.000 0.913 211 S HN 0.785 nan 8.310 nan 0.000 0.506 212 E N 1.185 121.355 120.200 -0.050 0.000 2.158 212 E HA 0.372 4.723 4.350 0.002 0.000 0.271 212 E C -0.384 176.215 176.600 -0.001 0.000 0.911 212 E CA -0.506 55.882 56.400 -0.021 0.000 0.767 212 E CB 0.902 30.593 29.700 -0.015 0.000 1.120 212 E HN 0.233 nan 8.360 nan 0.000 0.405 213 T N 6.520 121.078 114.554 0.008 0.000 2.769 213 T HA 0.156 4.507 4.350 0.002 0.000 0.293 213 T C -2.343 172.378 174.700 0.035 0.000 0.931 213 T CA -1.056 61.061 62.100 0.028 0.000 1.139 213 T CB 0.571 69.455 68.868 0.028 0.000 0.881 213 T HN 0.343 nan 8.240 nan 0.000 0.532 214 P HA 0.161 nan 4.420 nan 0.000 0.267 214 P C -0.056 177.275 177.300 0.051 0.000 1.328 214 P CA -0.164 62.958 63.100 0.037 0.000 0.990 214 P CB -0.229 31.494 31.700 0.039 0.000 1.168 215 T N 3.113 117.695 114.554 0.045 0.000 2.918 215 T HA 0.027 4.378 4.350 0.002 0.000 0.302 215 T C 0.989 175.744 174.700 0.092 0.000 1.045 215 T CA -0.061 62.086 62.100 0.078 0.000 1.114 215 T CB 0.216 69.119 68.868 0.058 0.000 0.965 215 T HN 0.283 nan 8.240 nan 0.000 0.540 216 F N 2.493 122.459 119.950 0.027 0.000 2.202 216 F HA -0.089 4.437 4.527 -0.002 0.000 0.301 216 F C 2.166 177.984 175.800 0.030 0.000 1.082 216 F CA 1.549 59.564 58.000 0.025 0.000 1.313 216 F CB -0.438 38.557 39.000 -0.008 0.000 1.024 216 F HN 0.659 nan 8.300 nan 0.000 0.495 217 A N 0.635 123.457 122.820 0.002 0.000 1.855 217 A HA -0.183 4.138 4.320 0.002 0.000 0.215 217 A C 2.288 179.784 177.584 -0.148 0.000 1.191 217 A CA 1.839 53.824 52.037 -0.087 0.000 0.613 217 A CB -0.707 18.319 19.000 0.043 0.000 0.829 217 A HN 0.453 nan 8.150 nan 0.000 0.442 218 K N -0.508 119.843 120.400 -0.081 0.000 2.057 218 K HA -0.084 4.238 4.320 0.002 0.000 0.207 218 K C 1.864 178.395 176.600 -0.115 0.000 1.049 218 K CA 1.501 57.743 56.287 -0.075 0.000 0.931 218 K CB -0.370 32.108 32.500 -0.037 0.000 0.714 218 K HN 0.294 nan 8.250 nan 0.000 0.440 219 V N 1.521 121.351 119.914 -0.141 0.000 2.427 219 V HA -0.232 3.889 4.120 0.002 0.000 0.248 219 V C 2.467 178.445 176.094 -0.194 0.000 1.051 219 V CA 1.561 63.771 62.300 -0.151 0.000 1.048 219 V CB -0.392 31.371 31.823 -0.099 0.000 0.666 219 V HN 0.400 nan 8.190 nan 0.000 0.456 220 Q N 0.219 119.813 119.800 -0.343 0.000 2.084 220 Q HA -0.276 4.065 4.340 0.002 0.000 0.202 220 Q C 2.452 178.372 176.000 -0.133 0.000 0.978 220 Q CA 2.011 57.655 55.803 -0.264 0.000 0.844 220 Q CB -0.085 28.264 28.738 -0.649 0.000 0.898 220 Q HN 0.554 nan 8.270 nan 0.000 0.426 221 R N -0.605 119.809 120.500 -0.143 0.000 2.083 221 R HA -0.134 4.208 4.340 0.002 0.000 0.237 221 R C 2.256 178.500 176.300 -0.094 0.000 1.137 221 R CA 1.606 57.652 56.100 -0.090 0.000 0.951 221 R CB -0.600 29.655 30.300 -0.074 0.000 0.851 221 R HN 0.416 nan 8.270 nan 0.000 0.434 222 G N -0.293 108.436 108.800 -0.117 0.000 2.459 222 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 222 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 222 G C 1.380 176.182 174.900 -0.163 0.000 1.183 222 G CA 1.048 46.072 45.100 -0.127 0.000 0.776 222 G HN 0.233 nan 8.290 nan 0.000 0.552 223 V N 0.466 120.235 119.914 -0.242 0.000 2.307 223 V HA -0.225 3.897 4.120 0.002 0.000 0.245 223 V C 2.888 178.857 176.094 -0.208 0.000 1.045 223 V CA 2.192 64.280 62.300 -0.353 0.000 1.024 223 V CB -0.695 30.630 31.823 -0.829 0.000 0.651 223 V HN 0.407 nan 8.190 nan 0.000 0.449 224 Q N -0.552 119.183 119.800 -0.108 0.000 2.096 224 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 224 Q C 2.149 178.124 176.000 -0.041 0.000 0.982 224 Q CA 1.820 57.606 55.803 -0.030 0.000 0.850 224 Q CB -0.259 28.486 28.738 0.012 0.000 0.901 224 Q HN 0.591 nan 8.270 nan 0.000 0.422 225 D N 0.126 120.493 120.400 -0.056 0.000 2.117 225 D HA -0.131 4.510 4.640 0.002 0.000 0.197 225 D C 1.645 177.914 176.300 -0.052 0.000 0.987 225 D CA 1.091 55.063 54.000 -0.047 0.000 0.829 225 D CB -0.000 40.770 40.800 -0.050 0.000 0.961 225 D HN 0.201 nan 8.370 nan 0.000 0.460 226 M N -0.795 118.759 119.600 -0.076 0.000 2.506 226 M HA 0.049 4.530 4.480 0.002 0.000 0.260 226 M C 1.638 177.898 176.300 -0.066 0.000 1.104 226 M CA 0.652 55.907 55.300 -0.076 0.000 1.112 226 M CB 0.326 32.863 32.600 -0.104 0.000 1.401 226 M HN -0.049 nan 8.290 nan 0.000 0.473 227 M N -1.415 118.145 119.600 -0.066 0.000 2.653 227 M HA 0.144 4.625 4.480 0.002 0.000 0.259 227 M C 0.539 176.832 176.300 -0.012 0.000 1.244 227 M CA 0.384 55.658 55.300 -0.042 0.000 1.163 227 M CB 0.548 33.116 32.600 -0.055 0.000 1.309 227 M HN 0.166 nan 8.290 nan 0.000 0.509 228 R N -0.410 120.084 120.500 -0.010 0.000 3.922 228 R HA -0.130 4.211 4.340 0.002 0.000 0.447 228 R C 0.089 176.405 176.300 0.026 0.000 1.035 228 R CA 0.870 56.974 56.100 0.006 0.000 1.289 228 R CB -1.616 28.688 30.300 0.007 0.000 1.906 228 R HN 0.387 nan 8.270 nan 0.000 0.540 229 R N 1.580 122.101 120.500 0.036 0.000 2.532 229 R HA 0.367 4.708 4.340 0.002 0.000 0.272 229 R C 0.340 176.692 176.300 0.087 0.000 1.032 229 R CA -0.795 55.344 56.100 0.066 0.000 1.089 229 R CB 0.730 31.081 30.300 0.086 0.000 1.098 229 R HN 0.036 nan 8.270 nan 0.000 0.526 230 R N 0.773 121.332 120.500 0.099 0.000 2.679 230 R HA 0.026 4.367 4.340 0.002 0.000 0.268 230 R C -0.633 175.796 176.300 0.215 0.000 1.044 230 R CA 0.534 56.706 56.100 0.120 0.000 1.105 230 R CB 0.318 30.669 30.300 0.086 0.000 0.989 230 R HN 0.336 nan 8.270 nan 0.000 0.447 231 F N 3.211 123.174 119.950 0.021 0.000 2.771 231 F HA 0.267 4.794 4.527 0.001 0.000 0.365 231 F C -0.735 175.133 175.800 0.113 0.000 1.169 231 F CA -0.715 57.305 58.000 0.033 0.000 1.093 231 F CB 0.635 39.619 39.000 -0.028 0.000 1.363 231 F HN 0.403 nan 8.300 nan 0.000 0.496 232 E N 3.802 123.880 120.200 -0.203 0.000 2.254 232 E HA 0.200 4.551 4.350 0.002 0.000 0.261 232 E C 0.729 177.177 176.600 -0.253 0.000 1.051 232 E CA -0.514 55.825 56.400 -0.101 0.000 0.902 232 E CB 0.772 30.432 29.700 -0.066 0.000 1.168 232 E HN 0.634 nan 8.360 nan 0.000 0.423 233 E N 0.748 120.783 120.200 -0.274 0.000 2.085 233 E HA -0.223 4.128 4.350 0.002 0.000 0.194 233 E C 1.862 178.257 176.600 -0.342 0.000 0.994 233 E CA 0.930 57.020 56.400 -0.517 0.000 0.801 233 E CB -0.060 29.238 29.700 -0.670 0.000 0.743 233 E HN 0.337 nan 8.360 nan 0.000 0.453 234 R N 0.717 121.070 120.500 -0.244 0.000 2.162 234 R HA -0.205 4.136 4.340 0.002 0.000 0.245 234 R C 2.168 178.376 176.300 -0.152 0.000 1.129 234 R CA 1.936 57.935 56.100 -0.168 0.000 0.940 234 R CB -0.351 29.882 30.300 -0.112 0.000 0.875 234 R HN 0.232 nan 8.270 nan 0.000 0.437 235 N N 0.033 118.623 118.700 -0.182 0.000 2.104 235 N HA -0.142 4.600 4.740 0.002 0.000 0.190 235 N C 1.910 177.386 175.510 -0.056 0.000 1.024 235 N CA 1.311 54.301 53.050 -0.100 0.000 0.853 235 N CB -0.432 37.990 38.487 -0.108 0.000 1.008 235 N HN 0.067 nan 8.380 nan 0.000 0.424 236 V N 1.298 121.088 119.914 -0.206 0.000 2.287 236 V HA -0.205 3.916 4.120 0.002 0.000 0.248 236 V C 2.530 178.560 176.094 -0.106 0.000 1.053 236 V CA 2.138 64.385 62.300 -0.088 0.000 1.027 236 V CB -1.301 30.420 31.823 -0.170 0.000 0.646 236 V HN 0.369 nan 8.190 nan 0.000 0.447 237 G N -1.048 107.644 108.800 -0.180 0.000 2.440 237 G HA2 -0.285 3.677 3.960 0.002 0.000 0.218 237 G HA3 -0.285 3.677 3.960 0.002 0.000 0.218 237 G C 1.458 176.346 174.900 -0.019 0.000 1.154 237 G CA 0.897 45.910 45.100 -0.145 0.000 0.767 237 G HN 0.576 nan 8.290 nan 0.000 0.552 238 Q N -0.105 119.698 119.800 0.006 0.000 2.096 238 Q HA -0.061 4.280 4.340 0.002 0.000 0.204 238 Q C 2.614 178.704 176.000 0.151 0.000 0.982 238 Q CA 1.112 56.942 55.803 0.044 0.000 0.850 238 Q CB -0.268 28.487 28.738 0.028 0.000 0.901 238 Q HN 0.534 nan 8.270 nan 0.000 0.422 239 I N 1.045 121.761 120.570 0.244 0.000 2.127 239 I HA -0.322 3.849 4.170 0.002 0.000 0.241 239 I C 2.602 178.979 176.117 0.433 0.000 1.075 239 I CA 1.359 62.916 61.300 0.427 0.000 1.334 239 I CB -0.396 37.848 38.000 0.406 0.000 1.040 239 I HN 0.206 nan 8.210 nan 0.000 0.405 240 K N 0.533 121.128 120.400 0.325 0.000 2.103 240 K HA -0.205 4.116 4.320 0.002 0.000 0.207 240 K C 2.100 178.853 176.600 0.255 0.000 1.048 240 K CA 1.969 58.458 56.287 0.335 0.000 0.930 240 K CB -0.115 32.507 32.500 0.203 0.000 0.716 240 K HN 0.208 nan 8.250 nan 0.000 0.444 241 T N 0.454 115.111 114.554 0.171 0.000 2.674 241 T HA -0.110 4.242 4.350 0.002 0.000 0.265 241 T C 1.795 176.586 174.700 0.152 0.000 1.039 241 T CA 1.628 63.806 62.100 0.132 0.000 1.150 241 T CB -0.056 68.852 68.868 0.067 0.000 0.864 241 T HN 0.039 nan 8.240 nan 0.000 0.427 242 V N -0.591 119.382 119.914 0.099 0.000 2.323 242 V HA -0.010 4.111 4.120 0.002 0.000 0.244 242 V C 0.982 177.168 176.094 0.153 0.000 1.041 242 V CA 0.987 63.280 62.300 -0.012 0.000 1.025 242 V CB -0.312 31.316 31.823 -0.325 0.000 0.656 242 V HN 0.457 nan 8.190 nan 0.000 0.451 243 Y N 2.554 122.967 120.300 0.189 0.000 2.915 243 Y HA 0.401 4.952 4.550 0.002 0.000 0.350 243 Y C -1.787 174.241 175.900 0.213 0.000 1.061 243 Y CA -3.879 54.339 58.100 0.195 0.000 1.179 243 Y CB 0.749 39.385 38.460 0.294 0.000 1.180 243 Y HN 0.180 nan 8.280 nan 0.000 0.605 244 P HA -0.171 nan 4.420 nan 0.000 0.214 244 P C 1.010 178.454 177.300 0.241 0.000 1.163 244 P CA 1.891 65.174 63.100 0.306 0.000 0.883 244 P CB 0.241 32.074 31.700 0.222 0.000 0.788 245 A N 0.014 122.997 122.820 0.271 0.000 2.258 245 A HA 0.021 4.342 4.320 0.002 0.000 0.206 245 A C 2.190 179.744 177.584 -0.051 0.000 1.222 245 A CA 1.039 53.164 52.037 0.147 0.000 0.822 245 A CB -1.201 17.912 19.000 0.188 0.000 0.804 245 A HN 0.383 nan 8.150 nan 0.000 0.483 246 S N -1.367 114.115 115.700 -0.364 0.000 2.371 246 S HA 0.139 4.611 4.470 0.002 0.000 0.221 246 S C 0.667 174.808 174.600 -0.765 0.000 1.036 246 S CA 0.361 57.979 58.200 -0.971 0.000 0.965 246 S CB -0.382 61.874 63.200 -1.572 0.000 0.845 246 S HN 0.492 nan 8.310 nan 0.000 0.475 247 Y N 0.619 120.738 120.300 -0.300 0.000 2.773 247 Y HA 0.722 5.274 4.550 0.004 0.000 0.323 247 Y C 0.137 175.708 175.900 -0.548 0.000 1.183 247 Y CA -1.494 56.328 58.100 -0.463 0.000 1.144 247 Y CB 1.327 39.382 38.460 -0.674 0.000 1.340 247 Y HN 0.077 nan 8.280 nan 0.000 0.531 248 R N 1.059 121.257 120.500 -0.503 0.000 2.531 248 R HA 0.428 4.769 4.340 0.002 0.000 0.293 248 R C -2.496 173.543 176.300 -0.435 0.000 1.124 248 R CA -0.408 55.457 56.100 -0.392 0.000 0.945 248 R CB 0.337 30.552 30.300 -0.142 0.000 1.195 248 R HN 0.524 nan 8.270 nan 0.000 0.433 249 F N 5.298 125.288 119.950 0.067 0.000 2.303 249 F HA 0.434 4.962 4.527 0.002 0.000 0.368 249 F C 0.861 176.678 175.800 0.029 0.000 1.105 249 F CA -0.743 57.281 58.000 0.040 0.000 1.153 249 F CB 0.574 39.587 39.000 0.021 0.000 1.362 249 F HN 0.316 nan 8.300 nan 0.000 0.511 250 R N 0.946 121.531 120.500 0.142 0.000 2.606 250 R HA 0.685 5.027 4.340 0.002 0.000 0.249 250 R C -0.955 175.400 176.300 0.092 0.000 1.127 250 R CA -1.043 55.117 56.100 0.099 0.000 1.133 250 R CB 0.750 31.086 30.300 0.061 0.000 1.243 250 R HN 0.444 nan 8.270 nan 0.000 0.558 251 Q N 0.246 120.083 119.800 0.062 0.000 2.331 251 Q HA 0.268 4.609 4.340 0.002 0.000 0.267 251 Q C -1.512 174.511 176.000 0.038 0.000 1.006 251 Q CA -0.442 55.389 55.803 0.047 0.000 0.818 251 Q CB 1.783 30.539 28.738 0.031 0.000 1.276 251 Q HN 0.686 nan 8.270 nan 0.000 0.450 269 L N 2.392 123.657 121.223 0.069 0.000 2.313 269 L HA 0.488 4.829 4.340 0.002 0.000 0.282 269 L C -0.670 176.286 176.870 0.143 0.000 1.092 269 L CA 0.310 55.204 54.840 0.090 0.000 0.831 269 L CB 1.115 43.202 42.059 0.046 0.000 1.159 269 L HN 0.671 nan 8.230 nan 0.000 0.442 270 T N 6.336 120.973 114.554 0.137 0.000 2.809 270 T HA 0.493 4.845 4.350 0.002 0.000 0.296 270 T C -0.238 174.544 174.700 0.136 0.000 1.015 270 T CA -0.520 61.654 62.100 0.123 0.000 0.954 270 T CB 0.121 69.038 68.868 0.081 0.000 0.950 270 T HN 0.390 nan 8.240 nan 0.000 0.450 271 I N 4.208 124.853 120.570 0.125 0.000 2.428 271 I HA 0.488 4.659 4.170 0.002 0.000 0.289 271 I C 0.497 176.601 176.117 -0.021 0.000 1.019 271 I CA -0.667 60.643 61.300 0.017 0.000 1.351 271 I CB 1.179 39.168 38.000 -0.019 0.000 1.412 271 I HN 0.548 nan 8.210 nan 0.000 0.513 272 E N 7.325 127.481 120.200 -0.073 0.000 2.266 272 E HA 0.455 4.806 4.350 0.002 0.000 0.268 272 E C -2.675 173.929 176.600 0.007 0.000 0.879 272 E CA -2.228 54.170 56.400 -0.002 0.000 0.762 272 E CB 2.773 32.468 29.700 -0.009 0.000 1.199 272 E HN 0.205 nan 8.360 nan 0.000 0.422 273 P HA 0.190 nan 4.420 nan 0.000 0.282 273 P C -0.678 176.465 177.300 -0.262 0.000 1.274 273 P CA -0.059 62.885 63.100 -0.261 0.000 0.770 273 P CB 0.349 31.763 31.700 -0.476 0.000 0.867 274 L N 4.840 125.900 121.223 -0.271 0.000 2.302 274 L HA 0.331 4.672 4.340 0.002 0.000 0.285 274 L C 0.158 176.939 176.870 -0.148 0.000 1.090 274 L CA -0.172 54.563 54.840 -0.175 0.000 0.866 274 L CB -0.336 41.631 42.059 -0.153 0.000 1.244 274 L HN 0.217 nan 8.230 nan 0.000 0.435 275 L N 2.305 123.462 121.223 -0.109 0.000 2.334 275 L HA 0.358 4.700 4.340 0.002 0.000 0.272 275 L C 0.446 177.299 176.870 -0.028 0.000 1.020 275 L CA -0.701 54.096 54.840 -0.072 0.000 0.812 275 L CB 2.006 44.021 42.059 -0.074 0.000 1.264 275 L HN 0.381 nan 8.230 nan 0.000 0.439 276 E N 1.731 121.923 120.200 -0.012 0.000 2.452 276 E HA 0.005 4.356 4.350 0.002 0.000 0.293 276 E C 0.098 176.702 176.600 0.006 0.000 1.535 276 E CA -0.099 56.302 56.400 0.001 0.000 1.816 276 E CB -0.137 29.569 29.700 0.009 0.000 1.494 276 E HN 0.291 nan 8.360 nan 0.000 0.464 277 Q N 0.850 120.655 119.800 0.007 0.000 2.354 277 Q HA -0.115 4.227 4.340 0.002 0.000 0.310 277 Q C -0.501 175.506 176.000 0.012 0.000 1.104 277 Q CA 0.843 56.654 55.803 0.013 0.000 0.968 277 Q CB 0.599 29.348 28.738 0.018 0.000 1.251 277 Q HN 0.181 nan 8.270 nan 0.000 0.411 278 E N 0.997 121.204 120.200 0.012 0.000 2.299 278 E HA 0.664 5.015 4.350 0.002 0.000 0.265 278 E C -0.361 176.245 176.600 0.010 0.000 0.911 278 E CA 0.368 56.774 56.400 0.010 0.000 0.789 278 E CB 1.683 31.389 29.700 0.009 0.000 1.246 278 E HN 0.902 nan 8.360 nan 0.000 0.427 279 A N 1.934 124.759 122.820 0.009 0.000 5.327 279 A HA -0.303 4.018 4.320 0.002 0.000 0.280 279 A C 0.886 178.475 177.584 0.008 0.000 2.126 279 A CA 1.341 53.383 52.037 0.007 0.000 0.716 279 A CB -1.630 17.374 19.000 0.007 0.000 1.154 279 A HN 0.692 nan 8.150 nan 0.000 0.349 280 D N 0.363 120.768 120.400 0.007 0.000 2.398 280 D HA 0.450 5.091 4.640 0.002 0.000 0.210 280 D C 0.712 177.018 176.300 0.009 0.000 1.094 280 D CA 2.325 56.330 54.000 0.007 0.000 0.839 280 D CB 0.200 41.003 40.800 0.005 0.000 0.963 280 D HN 2.113 nan 8.370 nan 0.000 0.506 281 G N 0.004 108.812 108.800 0.012 0.000 2.755 281 G HA2 0.179 4.141 3.960 0.002 0.000 0.686 281 G HA3 0.179 4.141 3.960 0.002 0.000 0.686 281 G C -0.130 174.778 174.900 0.014 0.000 1.427 281 G CA -0.505 44.606 45.100 0.017 0.000 0.873 281 G HN 0.505 nan 8.290 nan 0.000 0.580 282 A N 0.630 123.462 122.820 0.021 0.000 2.294 282 A HA 1.024 5.345 4.320 0.002 0.000 0.330 282 A C 1.415 179.002 177.584 0.005 0.000 1.133 282 A CA 0.518 52.563 52.037 0.012 0.000 0.836 282 A CB 1.293 20.303 19.000 0.017 0.000 1.190 282 A HN 2.545 nan 8.150 nan 0.000 0.492 283 A N 0.868 123.675 122.820 -0.022 0.000 1.855 283 A HA 0.190 4.511 4.320 0.002 0.000 0.215 283 A C -1.566 175.956 177.584 -0.102 0.000 1.191 283 A CA 1.302 53.296 52.037 -0.071 0.000 0.613 283 A CB -1.308 17.651 19.000 -0.069 0.000 0.829 283 A HN 0.578 nan 8.150 nan 0.000 0.442 284 P HA 0.382 nan 4.420 nan 0.000 0.284 284 P C -0.498 176.846 177.300 0.075 0.000 1.432 284 P CA -0.033 63.075 63.100 0.012 0.000 0.929 284 P CB 1.209 32.911 31.700 0.003 0.000 1.158 285 Q N 1.445 121.349 119.800 0.174 0.000 2.350 285 Q HA 0.226 4.568 4.340 0.002 0.000 0.225 285 Q C 0.582 176.622 176.000 0.068 0.000 0.878 285 Q CA -0.091 55.784 55.803 0.120 0.000 0.935 285 Q CB 0.450 29.271 28.738 0.138 0.000 1.099 285 Q HN 0.404 nan 8.270 nan 0.000 0.527 286 L N 3.079 124.348 121.223 0.077 0.000 2.395 286 L HA 0.126 4.467 4.340 0.002 0.000 0.268 286 L C -0.342 176.536 176.870 0.013 0.000 1.223 286 L CA -0.103 54.740 54.840 0.005 0.000 1.093 286 L CB 0.134 42.174 42.059 -0.032 0.000 1.349 286 L HN 0.142 nan 8.230 nan 0.000 0.427 287 T N 0.893 115.453 114.554 0.011 0.000 2.754 287 T HA 0.173 4.524 4.350 0.002 0.000 0.286 287 T C 1.487 176.190 174.700 0.006 0.000 0.997 287 T CA -0.028 62.079 62.100 0.011 0.000 0.982 287 T CB 1.447 70.323 68.868 0.013 0.000 1.027 287 T HN 0.591 nan 8.240 nan 0.000 0.529 288 A N 1.160 123.984 122.820 0.007 0.000 1.892 288 A HA -0.146 4.175 4.320 0.002 0.000 0.218 288 A C 2.509 180.102 177.584 0.016 0.000 1.188 288 A CA 2.288 54.329 52.037 0.008 0.000 0.631 288 A CB -1.409 17.596 19.000 0.007 0.000 0.822 288 A HN 0.747 nan 8.150 nan 0.000 0.447 289 S N 0.317 116.027 115.700 0.017 0.000 2.365 289 S HA -0.248 4.223 4.470 0.002 0.000 0.221 289 S C 2.062 176.679 174.600 0.029 0.000 1.037 289 S CA 1.491 59.705 58.200 0.022 0.000 1.060 289 S CB -0.545 62.666 63.200 0.018 0.000 0.974 289 S HN 0.628 nan 8.310 nan 0.000 0.427 290 R N 0.875 121.389 120.500 0.022 0.000 2.103 290 R HA -0.048 4.293 4.340 0.002 0.000 0.242 290 R C 2.232 178.555 176.300 0.039 0.000 1.142 290 R CA 0.862 56.976 56.100 0.024 0.000 0.960 290 R CB -1.295 29.006 30.300 0.002 0.000 0.858 290 R HN 0.310 nan 8.270 nan 0.000 0.439 291 L N 1.482 122.719 121.223 0.024 0.000 1.989 291 L HA -0.135 4.207 4.340 0.002 0.000 0.211 291 L C 2.328 179.247 176.870 0.081 0.000 1.071 291 L CA 1.506 56.362 54.840 0.026 0.000 0.749 291 L CB -1.164 40.891 42.059 -0.007 0.000 0.890 291 L HN 0.221 nan 8.230 nan 0.000 0.431 292 L N -0.496 120.767 121.223 0.068 0.000 1.989 292 L HA -0.313 4.028 4.340 0.002 0.000 0.211 292 L C 2.602 179.538 176.870 0.110 0.000 1.071 292 L CA 1.966 56.856 54.840 0.084 0.000 0.749 292 L CB -0.405 41.688 42.059 0.056 0.000 0.890 292 L HN 0.489 nan 8.230 nan 0.000 0.431 293 Q N -0.160 119.693 119.800 0.090 0.000 2.173 293 Q HA -0.286 4.055 4.340 0.002 0.000 0.208 293 Q C 2.152 178.235 176.000 0.138 0.000 0.989 293 Q CA 2.194 58.051 55.803 0.091 0.000 0.872 293 Q CB 0.005 28.785 28.738 0.069 0.000 0.909 293 Q HN 0.520 nan 8.270 nan 0.000 0.420 294 R N -0.762 119.862 120.500 0.206 0.000 2.127 294 R HA 0.022 4.364 4.340 0.002 0.000 0.217 294 R C 2.366 178.905 176.300 0.399 0.000 1.074 294 R CA 0.839 57.149 56.100 0.351 0.000 0.991 294 R CB -0.054 30.500 30.300 0.422 0.000 0.895 294 R HN 0.196 nan 8.270 nan 0.000 0.450 295 R N 1.085 121.818 120.500 0.389 0.000 2.073 295 R HA -0.135 4.206 4.340 0.002 0.000 0.234 295 R C 2.358 178.791 176.300 0.222 0.000 1.134 295 R CA 1.601 57.922 56.100 0.368 0.000 0.952 295 R CB -0.174 30.295 30.300 0.282 0.000 0.850 295 R HN 0.351 nan 8.270 nan 0.000 0.433 296 Q N 0.419 120.309 119.800 0.149 0.000 2.084 296 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 296 Q C 2.258 178.279 176.000 0.034 0.000 0.978 296 Q CA 1.309 57.162 55.803 0.084 0.000 0.844 296 Q CB -0.238 28.537 28.738 0.061 0.000 0.898 296 Q HN 0.390 nan 8.270 nan 0.000 0.426 297 I N 0.480 121.062 120.570 0.019 0.000 2.127 297 I HA -0.288 3.883 4.170 0.002 0.000 0.241 297 I C 2.322 178.308 176.117 -0.219 0.000 1.075 297 I CA 1.312 62.542 61.300 -0.117 0.000 1.334 297 I CB -0.348 37.557 38.000 -0.159 0.000 1.040 297 I HN 0.089 nan 8.210 nan 0.000 0.405 298 F N 1.909 121.654 119.950 -0.342 0.000 2.120 298 F HA -0.344 4.185 4.527 0.002 0.000 0.300 298 F C 2.882 178.564 175.800 -0.196 0.000 1.095 298 F CA 1.934 59.703 58.000 -0.384 0.000 1.249 298 F CB -0.477 38.163 39.000 -0.600 0.000 0.995 298 F HN 0.185 nan 8.300 nan 0.000 0.480 299 S N -0.305 115.361 115.700 -0.057 0.000 2.355 299 S HA -0.242 4.229 4.470 0.002 0.000 0.222 299 S C 1.912 176.457 174.600 -0.091 0.000 1.031 299 S CA 1.150 59.312 58.200 -0.063 0.000 0.993 299 S CB -0.939 62.294 63.200 0.055 0.000 0.859 299 S HN 0.639 nan 8.310 nan 0.000 0.453 300 Q N 1.237 120.987 119.800 -0.082 0.000 2.062 300 Q HA -0.171 4.170 4.340 0.002 0.000 0.209 300 Q C 2.308 178.254 176.000 -0.091 0.000 0.996 300 Q CA 1.559 57.319 55.803 -0.071 0.000 0.859 300 Q CB -0.351 28.337 28.738 -0.082 0.000 0.920 300 Q HN 0.453 nan 8.270 nan 0.000 0.415 301 K N 0.668 120.953 120.400 -0.191 0.000 2.089 301 K HA -0.173 4.148 4.320 0.002 0.000 0.210 301 K C 2.160 178.708 176.600 -0.087 0.000 1.048 301 K CA 1.176 57.355 56.287 -0.180 0.000 0.926 301 K CB -0.459 31.834 32.500 -0.345 0.000 0.714 301 K HN 0.187 nan 8.250 nan 0.000 0.448 302 L N 0.061 121.163 121.223 -0.203 0.000 2.027 302 L HA -0.102 4.239 4.340 0.002 0.000 0.206 302 L C 2.455 179.433 176.870 0.181 0.000 1.074 302 L CA 0.729 55.534 54.840 -0.058 0.000 0.745 302 L CB -0.613 41.379 42.059 -0.112 0.000 0.898 302 L HN -0.079 nan 8.230 nan 0.000 0.433 303 V N -0.264 119.733 119.914 0.138 0.000 2.469 303 V HA -0.301 3.821 4.120 0.002 0.000 0.251 303 V C 2.338 178.570 176.094 0.230 0.000 1.064 303 V CA 1.865 64.299 62.300 0.224 0.000 1.066 303 V CB -0.191 31.724 31.823 0.154 0.000 0.667 303 V HN 0.522 nan 8.190 nan 0.000 0.461 304 E N -1.290 118.997 120.200 0.146 0.000 2.051 304 E HA -0.222 4.130 4.350 0.002 0.000 0.192 304 E C 2.170 178.842 176.600 0.120 0.000 0.991 304 E CA 1.479 57.942 56.400 0.105 0.000 0.799 304 E CB -0.272 29.452 29.700 0.040 0.000 0.748 304 E HN 0.712 nan 8.360 nan 0.000 0.449 305 H N 0.261 119.390 119.070 0.098 0.000 2.290 305 H HA -0.135 4.423 4.556 0.002 0.000 0.298 305 H C 2.395 177.878 175.328 0.258 0.000 1.087 305 H CA 1.709 57.856 56.048 0.165 0.000 1.291 305 H CB -0.089 29.820 29.762 0.246 0.000 1.369 305 H HN 0.036 nan 8.280 nan 0.000 0.492 306 V N 1.387 121.520 119.914 0.365 0.000 2.252 306 V HA -0.307 3.814 4.120 0.002 0.000 0.249 306 V C 2.350 178.396 176.094 -0.080 0.000 1.056 306 V CA 1.989 64.326 62.300 0.061 0.000 1.022 306 V CB -0.526 31.158 31.823 -0.231 0.000 0.641 306 V HN 0.381 nan 8.190 nan 0.000 0.445 307 K N -0.538 119.892 120.400 0.050 0.000 2.173 307 K HA -0.239 4.082 4.320 0.002 0.000 0.207 307 K C 2.186 178.832 176.600 0.077 0.000 1.046 307 K CA 1.608 57.975 56.287 0.135 0.000 0.929 307 K CB -0.187 32.433 32.500 0.200 0.000 0.720 307 K HN 0.489 nan 8.250 nan 0.000 0.453 308 E N 0.105 120.302 120.200 -0.004 0.000 2.016 308 E HA -0.108 4.243 4.350 0.002 0.000 0.190 308 E C 1.984 178.531 176.600 -0.088 0.000 0.985 308 E CA 1.121 57.461 56.400 -0.101 0.000 0.802 308 E CB -0.487 29.064 29.700 -0.248 0.000 0.762 308 E HN 0.448 nan 8.360 nan 0.000 0.448 309 H N -0.556 118.543 119.070 0.048 0.000 2.460 309 H HA -0.159 4.399 4.556 0.002 0.000 0.297 309 H C 2.145 177.540 175.328 0.112 0.000 1.103 309 H CA 1.691 57.796 56.048 0.094 0.000 1.292 309 H CB -0.188 29.648 29.762 0.123 0.000 1.376 309 H HN 0.343 nan 8.280 nan 0.000 0.531 310 H N 0.977 120.011 119.070 -0.060 0.000 2.384 310 H HA 0.020 4.577 4.556 0.002 0.000 0.300 310 H C 2.439 177.739 175.328 -0.047 0.000 1.057 310 H CA 1.074 56.934 56.048 -0.313 0.000 1.370 310 H CB 0.249 29.543 29.762 -0.780 0.000 1.417 310 H HN 0.025 nan 8.280 nan 0.000 0.527 311 K N 0.304 120.706 120.400 0.004 0.000 2.147 311 K HA -0.124 4.197 4.320 0.002 0.000 0.205 311 K C 2.088 178.657 176.600 -0.051 0.000 1.049 311 K CA 0.963 57.236 56.287 -0.023 0.000 0.936 311 K CB -0.227 32.286 32.500 0.022 0.000 0.722 311 K HN 0.388 nan 8.250 nan 0.000 0.446 312 A N 0.956 123.772 122.820 -0.007 0.000 1.841 312 A HA -0.174 4.147 4.320 0.002 0.000 0.214 312 A C 1.954 179.549 177.584 0.018 0.000 1.195 312 A CA 1.327 53.372 52.037 0.014 0.000 0.611 312 A CB -0.956 18.080 19.000 0.061 0.000 0.835 312 A HN 0.487 nan 8.150 nan 0.000 0.443 313 F N 0.475 120.384 119.950 -0.070 0.000 2.307 313 F HA -0.140 4.388 4.527 0.002 0.000 0.301 313 F C 1.700 177.385 175.800 -0.192 0.000 1.076 313 F CA 1.268 59.230 58.000 -0.064 0.000 1.383 313 F CB -0.042 39.028 39.000 0.117 0.000 1.055 313 F HN 0.139 nan 8.300 nan 0.000 0.526 314 L N -0.347 120.731 121.223 -0.241 0.000 2.071 314 L HA 0.018 4.359 4.340 0.002 0.000 0.201 314 L C 2.381 179.107 176.870 -0.241 0.000 1.076 314 L CA 0.960 55.622 54.840 -0.296 0.000 0.755 314 L CB -1.117 40.811 42.059 -0.218 0.000 0.915 314 L HN 0.090 nan 8.230 nan 0.000 0.445 315 A N -0.401 122.326 122.820 -0.156 0.000 2.268 315 A HA 0.103 4.424 4.320 0.002 0.000 0.221 315 A C 1.338 178.845 177.584 -0.128 0.000 1.287 315 A CA 0.745 52.712 52.037 -0.116 0.000 0.902 315 A CB -0.562 18.395 19.000 -0.072 0.000 0.877 315 A HN 0.538 nan 8.150 nan 0.000 0.487 316 S N -1.094 114.488 115.700 -0.197 0.000 4.167 316 S HA 0.348 4.819 4.470 0.002 0.000 0.194 316 S C 1.181 175.648 174.600 -0.222 0.000 1.053 316 S CA 0.071 58.161 58.200 -0.184 0.000 1.663 316 S CB -0.445 62.650 63.200 -0.175 0.000 0.938 316 S HN 0.063 nan 8.310 nan 0.000 0.804 317 L N 2.251 123.304 121.223 -0.282 0.000 2.137 317 L HA 0.018 4.359 4.340 0.002 0.000 0.213 317 L C 1.182 177.907 176.870 -0.242 0.000 1.085 317 L CA 1.257 55.952 54.840 -0.243 0.000 0.760 317 L CB -2.513 39.385 42.059 -0.268 0.000 0.893 317 L HN 0.441 nan 8.230 nan 0.000 0.434 318 S N 1.368 116.862 115.700 -0.343 0.000 2.516 318 S HA 0.130 4.601 4.470 0.002 0.000 0.282 318 S C -1.932 172.580 174.600 -0.146 0.000 1.286 318 S CA -0.826 57.226 58.200 -0.247 0.000 1.066 318 S CB 0.431 63.447 63.200 -0.307 0.000 0.884 318 S HN 0.121 nan 8.310 nan 0.000 0.491 319 P HA 0.138 nan 4.420 nan 0.000 0.229 319 P C -0.115 177.154 177.300 -0.053 0.000 1.485 319 P CA 0.737 63.802 63.100 -0.058 0.000 1.217 319 P CB -1.029 30.650 31.700 -0.034 0.000 1.852 320 A N 1.933 124.713 122.820 -0.067 0.000 2.202 320 A HA -0.066 4.256 4.320 0.002 0.000 0.597 320 A C -0.242 177.309 177.584 -0.055 0.000 0.318 320 A CA 0.506 52.510 52.037 -0.056 0.000 0.265 320 A CB -1.890 17.089 19.000 -0.035 0.000 3.467 320 A HN 0.501 nan 8.150 nan 0.000 0.477 321 M N 3.224 122.785 119.600 -0.065 0.000 2.296 321 M HA 0.583 5.064 4.480 0.002 0.000 0.268 321 M C -1.782 174.493 176.300 -0.042 0.000 1.048 321 M CA -0.401 54.871 55.300 -0.046 0.000 0.966 321 M CB 1.986 34.554 32.600 -0.054 0.000 1.912 321 M HN 1.080 nan 8.290 nan 0.000 0.484 322 V N 4.786 124.692 119.914 -0.012 0.000 2.709 322 V HA 0.855 4.977 4.120 0.002 0.000 0.308 322 V C -1.122 174.986 176.094 0.023 0.000 1.062 322 V CA -0.692 61.607 62.300 -0.002 0.000 0.901 322 V CB 2.176 33.995 31.823 -0.006 0.000 1.003 322 V HN 0.685 nan 8.190 nan 0.000 0.425 323 V N 4.754 124.693 119.914 0.041 0.000 2.808 323 V HA 0.453 4.574 4.120 0.002 0.000 0.308 323 V C -2.569 173.561 176.094 0.059 0.000 1.099 323 V CA -1.762 60.574 62.300 0.059 0.000 0.920 323 V CB 2.696 34.578 31.823 0.098 0.000 1.014 323 V HN 0.798 nan 8.190 nan 0.000 0.425 324 P HA 0.168 nan 4.420 nan 0.000 0.260 324 P C 0.428 177.754 177.300 0.044 0.000 1.207 324 P CA 0.035 63.155 63.100 0.033 0.000 0.780 324 P CB 0.481 32.193 31.700 0.019 0.000 0.789 325 E N 1.971 122.204 120.200 0.054 0.000 2.147 325 E HA -0.258 4.093 4.350 0.002 0.000 0.199 325 E C 1.319 177.938 176.600 0.031 0.000 1.005 325 E CA 1.719 58.159 56.400 0.067 0.000 0.810 325 E CB -0.444 29.296 29.700 0.066 0.000 0.736 325 E HN 0.593 nan 8.360 nan 0.000 0.460 326 D N 0.505 120.913 120.400 0.015 0.000 2.312 326 D HA -0.174 4.467 4.640 0.002 0.000 0.211 326 D C 1.295 177.586 176.300 -0.016 0.000 0.964 326 D CA 0.778 54.777 54.000 -0.002 0.000 0.877 326 D CB -0.132 40.666 40.800 -0.003 0.000 0.924 326 D HN 0.348 nan 8.370 nan 0.000 0.515 327 Q N -0.054 119.738 119.800 -0.013 0.000 2.217 327 Q HA 0.252 4.594 4.340 0.002 0.000 0.217 327 Q C 0.847 176.823 176.000 -0.040 0.000 0.844 327 Q CA -0.338 55.452 55.803 -0.023 0.000 0.957 327 Q CB 1.368 30.099 28.738 -0.010 0.000 1.127 327 Q HN 0.258 nan 8.270 nan 0.000 0.503 328 L N 1.346 122.540 121.223 -0.049 0.000 2.503 328 L HA -0.076 4.265 4.340 0.002 0.000 0.287 328 L C 1.168 177.939 176.870 -0.165 0.000 1.252 328 L CA 1.147 55.927 54.840 -0.099 0.000 0.835 328 L CB 0.450 42.428 42.059 -0.135 0.000 1.099 328 L HN 0.271 nan 8.230 nan 0.000 0.516 329 T N -2.306 112.124 114.554 -0.208 0.000 3.092 329 T HA 0.312 4.663 4.350 0.002 0.000 0.273 329 T C 0.466 174.966 174.700 -0.333 0.000 0.898 329 T CA -0.487 61.473 62.100 -0.233 0.000 0.868 329 T CB 0.468 69.251 68.868 -0.141 0.000 1.228 329 T HN 0.514 nan 8.240 nan 0.000 0.555 330 R N -0.700 119.578 120.500 -0.370 0.000 2.739 330 R HA 0.541 4.882 4.340 0.002 0.000 0.271 330 R C -1.742 174.307 176.300 -0.418 0.000 1.010 330 R CA -0.902 54.945 56.100 -0.420 0.000 0.897 330 R CB 1.762 31.955 30.300 -0.179 0.000 1.236 330 R HN 0.265 nan 8.270 nan 0.000 0.466 331 W N 0.817 122.050 121.300 -0.112 0.000 2.316 331 W HA 0.232 4.893 4.660 0.002 0.000 0.321 331 W C 0.664 177.266 176.519 0.138 0.000 1.203 331 W CA -0.483 56.773 57.345 -0.148 0.000 1.214 331 W CB 0.358 29.742 29.460 -0.126 0.000 1.169 331 W HN 0.547 nan 8.180 nan 0.000 0.561 332 H N 4.717 124.098 119.070 0.518 0.000 3.152 332 H HA -0.105 4.453 4.556 0.002 0.000 0.319 332 H C -1.123 174.431 175.328 0.377 0.000 0.994 332 H CA -0.097 56.205 56.048 0.423 0.000 1.370 332 H CB 0.961 31.034 29.762 0.518 0.000 1.322 332 H HN 0.120 nan 8.280 nan 0.000 0.590 333 P HA -0.209 nan 4.420 nan 0.000 0.215 333 P C 0.718 178.131 177.300 0.187 0.000 1.153 333 P CA 1.573 64.689 63.100 0.025 0.000 0.853 333 P CB 0.237 31.867 31.700 -0.118 0.000 0.788 334 R N -1.524 119.205 120.500 0.382 0.000 2.299 334 R HA 0.081 4.422 4.340 0.002 0.000 0.197 334 R C 0.931 177.436 176.300 0.341 0.000 0.971 334 R CA -0.221 56.146 56.100 0.445 0.000 1.030 334 R CB -0.727 29.922 30.300 0.581 0.000 0.932 334 R HN 0.237 nan 8.270 nan 0.000 0.477 335 F N 3.203 123.215 119.950 0.104 0.000 2.541 335 F HA 0.046 4.574 4.527 0.002 0.000 0.378 335 F C 0.175 175.765 175.800 -0.350 0.000 1.068 335 F CA -0.425 57.162 58.000 -0.689 0.000 1.199 335 F CB 0.256 38.934 39.000 -0.537 0.000 1.091 335 F HN -0.116 nan 8.300 nan 0.000 0.555 336 N N 6.564 124.590 118.700 -1.124 0.000 2.415 336 N HA 0.040 4.781 4.740 0.002 0.000 0.250 336 N C 0.910 175.767 175.510 -1.088 0.000 1.127 336 N CA -0.377 52.207 53.050 -0.777 0.000 0.945 336 N CB 1.428 39.639 38.487 -0.461 0.000 1.196 336 N HN 0.547 nan 8.380 nan 0.000 0.499 337 V N 2.401 121.923 119.914 -0.653 0.000 2.270 337 V HA -0.218 3.903 4.120 0.002 0.000 0.245 337 V C 1.550 177.434 176.094 -0.349 0.000 1.043 337 V CA 1.627 63.666 62.300 -0.434 0.000 1.014 337 V CB -0.142 31.658 31.823 -0.038 0.000 0.645 337 V HN 0.605 nan 8.190 nan 0.000 0.447 338 D N -0.182 120.097 120.400 -0.202 0.000 2.350 338 D HA -0.116 4.526 4.640 0.002 0.000 0.216 338 D C 1.379 177.556 176.300 -0.205 0.000 0.968 338 D CA 0.771 54.686 54.000 -0.141 0.000 0.894 338 D CB -0.054 40.714 40.800 -0.054 0.000 0.909 338 D HN 0.574 nan 8.370 nan 0.000 0.520 339 E N 0.765 120.798 120.200 -0.278 0.000 2.499 339 E HA 0.097 4.448 4.350 0.002 0.000 0.207 339 E C 0.217 176.658 176.600 -0.265 0.000 1.034 339 E CA -0.258 55.994 56.400 -0.246 0.000 1.098 339 E CB 0.913 30.479 29.700 -0.225 0.000 1.148 339 E HN 0.080 nan 8.360 nan 0.000 0.447 340 V N -1.487 118.238 119.914 -0.316 0.000 3.133 340 V HA 0.333 4.454 4.120 0.002 0.000 0.305 340 V C -2.348 173.615 176.094 -0.218 0.000 1.084 340 V CA -2.397 59.706 62.300 -0.327 0.000 1.089 340 V CB 0.194 31.718 31.823 -0.499 0.000 1.073 340 V HN -0.053 nan 8.190 nan 0.000 0.477 341 P HA 0.204 nan 4.420 nan 0.000 0.268 341 P C -0.653 176.656 177.300 0.015 0.000 1.204 341 P CA 0.090 63.151 63.100 -0.064 0.000 0.768 341 P CB 0.081 31.814 31.700 0.055 0.000 0.842 342 D N 1.593 122.022 120.400 0.048 0.000 2.370 342 D HA -0.008 4.634 4.640 0.002 0.000 0.235 342 D C 0.353 176.671 176.300 0.030 0.000 1.228 342 D CA 0.575 54.608 54.000 0.055 0.000 0.884 342 D CB 0.051 40.867 40.800 0.025 0.000 1.201 342 D HN 0.288 nan 8.370 nan 0.000 0.456 343 I N 2.106 122.631 120.570 -0.075 0.000 2.269 343 I HA 0.028 4.200 4.170 0.002 0.000 0.293 343 I C 0.513 176.606 176.117 -0.040 0.000 1.106 343 I CA -0.442 60.788 61.300 -0.117 0.000 1.248 343 I CB 0.166 37.960 38.000 -0.344 0.000 1.444 343 I HN 0.116 nan 8.210 nan 0.000 0.497 344 E N 7.780 127.991 120.200 0.019 0.000 2.465 344 E HA 0.053 4.404 4.350 0.002 0.000 0.260 344 E C -2.179 174.423 176.600 0.004 0.000 0.980 344 E CA -1.423 54.987 56.400 0.018 0.000 0.927 344 E CB 0.211 29.935 29.700 0.040 0.000 0.934 344 E HN 0.252 nan 8.360 nan 0.000 0.459 345 P HA 0.026 nan 4.420 nan 0.000 0.271 345 P C -0.800 176.486 177.300 -0.024 0.000 1.226 345 P CA 0.025 63.106 63.100 -0.032 0.000 0.765 345 P CB 0.613 32.276 31.700 -0.062 0.000 0.835 346 A N 3.900 126.711 122.820 -0.014 0.000 2.477 346 A HA 0.439 4.761 4.320 0.002 0.000 0.246 346 A C 0.654 178.206 177.584 -0.053 0.000 1.078 346 A CA -0.146 51.888 52.037 -0.006 0.000 0.770 346 A CB -0.324 18.696 19.000 0.033 0.000 1.011 346 A HN 0.607 nan 8.150 nan 0.000 0.494 347 A N 2.977 125.774 122.820 -0.038 0.000 2.522 347 A HA 0.450 4.772 4.320 0.002 0.000 0.256 347 A C 0.351 177.884 177.584 -0.085 0.000 1.086 347 A CA 0.117 52.119 52.037 -0.058 0.000 0.763 347 A CB -0.357 18.625 19.000 -0.031 0.000 1.024 347 A HN 0.814 nan 8.150 nan 0.000 0.502 348 L N 2.982 124.122 121.223 -0.138 0.000 2.431 348 L HA 0.378 4.719 4.340 0.002 0.000 0.260 348 L C -1.785 175.022 176.870 -0.105 0.000 1.098 348 L CA -2.041 52.689 54.840 -0.183 0.000 0.800 348 L CB 0.476 42.356 42.059 -0.298 0.000 1.210 348 L HN 0.468 nan 8.230 nan 0.000 0.465 349 P HA 0.064 nan 4.420 nan 0.000 0.267 349 P C -1.278 175.991 177.300 -0.052 0.000 1.205 349 P CA -0.285 62.798 63.100 -0.028 0.000 0.765 349 P CB 0.412 32.123 31.700 0.019 0.000 0.828 350 Q N 4.194 123.971 119.800 -0.038 0.000 2.312 350 Q HA 0.531 4.873 4.340 0.002 0.000 0.236 350 Q C -2.358 173.626 176.000 -0.027 0.000 0.965 350 Q CA -1.904 53.875 55.803 -0.041 0.000 0.894 350 Q CB -0.305 28.414 28.738 -0.032 0.000 1.225 350 Q HN 0.263 nan 8.270 nan 0.000 0.478 351 P HA 0.280 nan 4.420 nan 0.000 0.274 351 P C -2.378 174.916 177.300 -0.011 0.000 1.237 351 P CA -0.961 62.130 63.100 -0.016 0.000 0.793 351 P CB 0.096 31.784 31.700 -0.020 0.000 0.977 352 P HA 0.273 nan 4.420 nan 0.000 0.341 352 P C -1.596 175.702 177.300 -0.003 0.000 1.297 352 P CA -0.638 62.460 63.100 -0.002 0.000 0.761 352 P CB 0.172 31.873 31.700 0.002 0.000 1.574 353 A N 0.000 122.819 122.820 -0.002 0.000 2.254 353 A HA 0.000 4.321 4.320 0.002 0.000 0.244 353 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 353 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486