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 3gr1_1_D DATA FIRST_RESID 170 DATA SEQUENCE AAELDSLLGQ EKERFQVLPG RDKMLYVAAQ NERDTLWARQ VLARGDYDKN DATA SEQUENCE ARVINENEEN KRISIWLDTY YPQLAYYRIH FDEPRKPVFW LSRQRNTMSK DATA SEQUENCE KELEVLSQKL RALMPYADSV NITLMDDVTA AGQAEAGLKQ QALPYSRRNH DATA SEQUENCE KGGVTFVIQG ALDDVEILRA RQFVDSYYRT WGGRYVQFAI ELK 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 170 A HA 0.000 nan 4.320 nan 0.000 0.244 170 A C 0.000 177.584 177.584 0.000 0.000 1.274 170 A CA 0.000 52.038 52.037 0.002 0.000 0.836 170 A CB 0.000 19.001 19.000 0.002 0.000 0.831 171 A N 0.371 123.191 122.820 -0.000 0.000 1.948 171 A HA -0.207 4.116 4.320 0.005 0.000 0.220 171 A C 1.822 179.405 177.584 -0.002 0.000 1.177 171 A CA 2.604 54.640 52.037 -0.001 0.000 0.636 171 A CB -0.844 18.155 19.000 -0.001 0.000 0.815 171 A HN 0.814 nan 8.150 nan 0.000 0.449 172 E N -0.240 119.959 120.200 -0.001 0.000 2.048 172 E HA -0.246 4.107 4.350 0.005 0.000 0.202 172 E C 1.943 178.541 176.600 -0.003 0.000 1.021 172 E CA 1.690 58.089 56.400 -0.002 0.000 0.825 172 E CB -0.295 29.405 29.700 -0.000 0.000 0.756 172 E HN 0.608 nan 8.360 nan 0.000 0.454 173 L N 0.650 121.871 121.223 -0.002 0.000 2.017 173 L HA -0.212 4.131 4.340 0.005 0.000 0.208 173 L C 2.531 179.397 176.870 -0.006 0.000 1.073 173 L CA 1.700 56.537 54.840 -0.004 0.000 0.745 173 L CB -0.586 41.472 42.059 -0.001 0.000 0.894 173 L HN 0.348 nan 8.230 nan 0.000 0.432 174 D N -0.339 120.058 120.400 -0.005 0.000 2.157 174 D HA -0.196 4.447 4.640 0.005 0.000 0.191 174 D C 2.156 178.451 176.300 -0.008 0.000 1.004 174 D CA 1.878 55.874 54.000 -0.006 0.000 0.854 174 D CB 0.137 40.934 40.800 -0.004 0.000 0.936 174 D HN 0.197 nan 8.370 nan 0.000 0.446 175 S N -0.191 115.504 115.700 -0.008 0.000 2.335 175 S HA -0.080 4.393 4.470 0.005 0.000 0.216 175 S C 2.188 176.780 174.600 -0.014 0.000 1.032 175 S CA 0.488 58.682 58.200 -0.010 0.000 1.000 175 S CB -0.593 62.602 63.200 -0.008 0.000 0.928 175 S HN 0.323 nan 8.310 nan 0.000 0.434 176 L N 0.682 121.896 121.223 -0.014 0.000 2.113 176 L HA -0.238 4.105 4.340 0.005 0.000 0.221 176 L C 2.057 178.913 176.870 -0.024 0.000 1.084 176 L CA 1.238 56.067 54.840 -0.019 0.000 0.787 176 L CB -0.299 41.750 42.059 -0.018 0.000 0.893 176 L HN 0.284 nan 8.230 nan 0.000 0.440 177 L N -1.159 120.052 121.223 -0.020 0.000 2.162 177 L HA 0.011 4.354 4.340 0.005 0.000 0.205 177 L C 2.329 179.185 176.870 -0.022 0.000 1.086 177 L CA 1.870 56.697 54.840 -0.022 0.000 0.778 177 L CB -1.342 40.708 42.059 -0.016 0.000 0.928 177 L HN 0.188 nan 8.230 nan 0.000 0.446 178 G N -1.728 107.060 108.800 -0.019 0.000 3.141 178 G HA2 -0.034 3.929 3.960 0.005 0.000 0.218 178 G HA3 -0.034 3.929 3.960 0.005 0.000 0.218 178 G C 0.725 175.613 174.900 -0.020 0.000 1.170 178 G CA -0.312 44.777 45.100 -0.018 0.000 0.769 178 G HN 0.261 nan 8.290 nan 0.000 0.546 179 Q N 0.408 120.195 119.800 -0.023 0.000 2.386 179 Q HA 0.048 4.391 4.340 0.005 0.000 0.282 179 Q C -0.666 175.317 176.000 -0.028 0.000 1.050 179 Q CA 0.481 56.269 55.803 -0.024 0.000 0.918 179 Q CB 0.436 29.158 28.738 -0.026 0.000 1.266 179 Q HN 0.178 nan 8.270 nan 0.000 0.423 180 E N 2.788 122.973 120.200 -0.026 0.000 2.490 180 E HA 0.129 4.482 4.350 0.005 0.000 0.232 180 E C -0.984 175.596 176.600 -0.033 0.000 1.091 180 E CA -0.360 56.022 56.400 -0.030 0.000 1.050 180 E CB 0.579 30.265 29.700 -0.024 0.000 1.342 180 E HN 0.265 nan 8.360 nan 0.000 0.454 181 K N 1.443 121.817 120.400 -0.042 0.000 2.561 181 K HA -0.073 4.250 4.320 0.005 0.000 0.280 181 K C 0.014 176.583 176.600 -0.052 0.000 0.975 181 K CA 0.212 56.470 56.287 -0.048 0.000 1.024 181 K CB 0.379 32.841 32.500 -0.063 0.000 0.883 181 K HN 0.064 nan 8.250 nan 0.000 0.496 182 E N 2.712 122.887 120.200 -0.042 0.000 2.313 182 E HA 0.095 4.448 4.350 0.005 0.000 0.276 182 E C 0.616 177.170 176.600 -0.077 0.000 1.031 182 E CA 0.116 56.498 56.400 -0.031 0.000 0.857 182 E CB 0.871 30.573 29.700 0.003 0.000 1.040 182 E HN 0.501 nan 8.360 nan 0.000 0.408 183 R N 2.422 122.869 120.500 -0.088 0.000 2.081 183 R HA -0.029 4.314 4.340 0.005 0.000 0.235 183 R C -0.129 175.856 176.300 -0.526 0.000 1.131 183 R CA 1.128 57.064 56.100 -0.274 0.000 0.960 183 R CB 0.040 30.241 30.300 -0.165 0.000 0.856 183 R HN 0.424 nan 8.270 nan 0.000 0.436 184 F N -1.046 118.895 119.950 -0.016 0.000 2.588 184 F HA 0.392 4.922 4.527 0.004 0.000 0.310 184 F C -0.251 175.543 175.800 -0.010 0.000 1.082 184 F CA -0.726 57.271 58.000 -0.005 0.000 0.929 184 F CB 2.001 41.017 39.000 0.027 0.000 1.254 184 F HN -0.256 nan 8.300 nan 0.000 0.455 185 Q N 2.034 121.929 119.800 0.159 0.000 2.292 185 Q HA 0.525 4.868 4.340 0.005 0.000 0.270 185 Q C -1.614 174.436 176.000 0.083 0.000 1.024 185 Q CA -0.779 55.077 55.803 0.087 0.000 0.768 185 Q CB 2.939 31.702 28.738 0.042 0.000 1.250 185 Q HN 0.636 nan 8.270 nan 0.000 0.447 186 V N 6.035 125.989 119.914 0.067 0.000 2.370 186 V HA 0.573 4.696 4.120 0.005 0.000 0.279 186 V C -1.299 174.834 176.094 0.065 0.000 1.029 186 V CA -0.264 62.067 62.300 0.051 0.000 0.870 186 V CB 0.692 32.519 31.823 0.007 0.000 0.984 186 V HN 0.686 nan 8.190 nan 0.000 0.451 187 L N 9.071 130.354 121.223 0.100 0.000 2.377 187 L HA 0.542 4.885 4.340 0.005 0.000 0.270 187 L C -2.419 174.567 176.870 0.194 0.000 0.991 187 L CA -1.849 53.071 54.840 0.133 0.000 0.851 187 L CB 2.241 44.384 42.059 0.140 0.000 1.218 187 L HN 0.460 nan 8.230 nan 0.000 0.420 188 P HA 0.127 nan 4.420 nan 0.000 0.268 188 P C -0.127 177.294 177.300 0.201 0.000 1.205 188 P CA 0.154 63.345 63.100 0.151 0.000 0.771 188 P CB 1.423 33.178 31.700 0.091 0.000 0.858 189 G N 1.946 110.899 108.800 0.255 0.000 2.735 189 G HA2 0.341 4.304 3.960 0.005 0.000 0.301 189 G HA3 0.341 4.304 3.960 0.005 0.000 0.301 189 G C 0.435 175.420 174.900 0.142 0.000 1.279 189 G CA -0.822 44.422 45.100 0.240 0.000 1.019 189 G HN 0.283 nan 8.290 nan 0.000 0.497 190 R N -0.419 120.134 120.500 0.088 0.000 2.323 190 R HA 0.059 4.402 4.340 0.005 0.000 0.198 190 R C 0.463 176.795 176.300 0.053 0.000 0.988 190 R CA 0.944 57.071 56.100 0.045 0.000 1.041 190 R CB 0.269 30.568 30.300 -0.001 0.000 0.926 190 R HN 0.594 nan 8.270 nan 0.000 0.476 191 D N -1.063 119.395 120.400 0.096 0.000 2.513 191 D HA 0.045 4.688 4.640 0.005 0.000 0.222 191 D C 0.398 176.742 176.300 0.073 0.000 1.210 191 D CA -0.304 53.745 54.000 0.083 0.000 0.825 191 D CB 0.451 41.318 40.800 0.111 0.000 1.037 191 D HN -0.212 nan 8.370 nan 0.000 0.506 192 K N -0.967 119.479 120.400 0.077 0.000 3.609 192 K HA -0.126 4.197 4.320 0.005 0.000 0.277 192 K C 0.207 176.827 176.600 0.034 0.000 1.196 192 K CA 0.683 56.999 56.287 0.049 0.000 1.022 192 K CB -1.380 31.136 32.500 0.026 0.000 1.292 192 K HN 0.323 nan 8.250 nan 0.000 0.484 193 M N 1.108 120.724 119.600 0.028 0.000 2.241 193 M HA 0.242 4.725 4.480 0.005 0.000 0.335 193 M C 0.829 177.056 176.300 -0.122 0.000 1.122 193 M CA -0.072 55.166 55.300 -0.104 0.000 1.164 193 M CB 0.322 32.763 32.600 -0.265 0.000 1.459 193 M HN 0.049 nan 8.290 nan 0.000 0.461 194 L N 2.247 123.364 121.223 -0.176 0.000 2.334 194 L HA 0.286 4.629 4.340 0.005 0.000 0.277 194 L C -1.227 175.464 176.870 -0.298 0.000 1.075 194 L CA -0.391 54.381 54.840 -0.113 0.000 0.804 194 L CB 0.685 42.715 42.059 -0.047 0.000 1.174 194 L HN 0.498 nan 8.230 nan 0.000 0.438 195 Y N 2.178 122.471 120.300 -0.011 0.000 2.326 195 Y HA 0.379 4.932 4.550 0.005 0.000 0.331 195 Y C -0.091 175.759 175.900 -0.083 0.000 0.962 195 Y CA -0.613 57.445 58.100 -0.069 0.000 1.167 195 Y CB 2.078 40.467 38.460 -0.117 0.000 1.148 195 Y HN 0.210 nan 8.280 nan 0.000 0.463 196 V N 3.830 123.772 119.914 0.047 0.000 2.394 196 V HA 0.884 5.007 4.120 0.005 0.000 0.282 196 V C -0.593 175.535 176.094 0.058 0.000 1.031 196 V CA -0.455 61.883 62.300 0.063 0.000 0.881 196 V CB 0.845 32.701 31.823 0.056 0.000 0.982 196 V HN 0.817 nan 8.190 nan 0.000 0.451 197 A N 6.312 129.157 122.820 0.042 0.000 2.258 197 A HA 0.920 5.243 4.320 0.005 0.000 0.316 197 A C 0.152 177.699 177.584 -0.061 0.000 1.279 197 A CA -0.005 51.996 52.037 -0.060 0.000 0.876 197 A CB 0.867 19.807 19.000 -0.100 0.000 1.170 197 A HN 1.830 nan 8.150 nan 0.000 0.520 198 A N 1.831 124.592 122.820 -0.100 0.000 2.320 198 A HA 0.578 4.901 4.320 0.005 0.000 0.334 198 A C 0.649 178.101 177.584 -0.219 0.000 1.147 198 A CA -0.554 51.346 52.037 -0.227 0.000 0.820 198 A CB 0.689 19.633 19.000 -0.094 0.000 1.218 198 A HN 0.850 nan 8.150 nan 0.000 0.482 199 Q N -0.054 119.582 119.800 -0.275 0.000 2.311 199 Q HA -0.022 4.321 4.340 0.005 0.000 0.203 199 Q C -0.235 175.682 176.000 -0.139 0.000 0.954 199 Q CA 1.308 56.996 55.803 -0.193 0.000 0.885 199 Q CB -0.079 28.536 28.738 -0.205 0.000 0.963 199 Q HN 0.874 nan 8.270 nan 0.000 0.471 200 N N -2.323 116.301 118.700 -0.126 0.000 3.116 200 N HA 0.035 4.778 4.740 0.005 0.000 0.244 200 N C -0.277 175.205 175.510 -0.048 0.000 1.485 200 N CA -0.587 52.416 53.050 -0.079 0.000 0.884 200 N CB 0.430 38.872 38.487 -0.075 0.000 1.415 200 N HN -0.326 nan 8.380 nan 0.000 0.524 201 E N -0.081 120.105 120.200 -0.024 0.000 2.204 201 E HA -0.139 4.214 4.350 0.005 0.000 0.194 201 E C 1.315 177.934 176.600 0.031 0.000 0.989 201 E CA 0.775 57.177 56.400 0.003 0.000 0.824 201 E CB -0.013 29.690 29.700 0.005 0.000 0.756 201 E HN 0.605 nan 8.360 nan 0.000 0.477 202 R N 0.985 121.498 120.500 0.021 0.000 2.070 202 R HA -0.143 4.200 4.340 0.005 0.000 0.232 202 R C 1.658 178.025 176.300 0.111 0.000 1.138 202 R CA 1.769 57.898 56.100 0.048 0.000 0.936 202 R CB -0.010 30.295 30.300 0.009 0.000 0.839 202 R HN -0.018 nan 8.270 nan 0.000 0.429 203 D N -0.374 120.070 120.400 0.072 0.000 2.158 203 D HA -0.139 4.504 4.640 0.005 0.000 0.197 203 D C 1.775 178.275 176.300 0.334 0.000 0.995 203 D CA 1.815 55.927 54.000 0.186 0.000 0.846 203 D CB -0.433 40.292 40.800 -0.125 0.000 0.941 203 D HN 0.315 nan 8.370 nan 0.000 0.456 204 T N 0.878 115.534 114.554 0.169 0.000 2.684 204 T HA -0.137 4.216 4.350 0.005 0.000 0.267 204 T C 1.856 176.652 174.700 0.160 0.000 1.036 204 T CA 0.487 62.681 62.100 0.156 0.000 1.148 204 T CB -0.244 68.660 68.868 0.060 0.000 0.863 204 T HN 0.021 nan 8.240 nan 0.000 0.436 205 L N -0.267 121.045 121.223 0.147 0.000 2.017 205 L HA 0.023 4.366 4.340 0.005 0.000 0.208 205 L C 2.096 179.062 176.870 0.160 0.000 1.073 205 L CA 1.376 56.289 54.840 0.122 0.000 0.745 205 L CB -1.169 40.957 42.059 0.112 0.000 0.894 205 L HN 0.491 nan 8.230 nan 0.000 0.432 206 W N -0.125 121.206 121.300 0.051 0.000 2.388 206 W HA -0.146 4.515 4.660 0.003 0.000 0.294 206 W C 2.346 178.857 176.519 -0.014 0.000 1.212 206 W CA 2.045 59.410 57.345 0.034 0.000 1.271 206 W CB -0.112 29.391 29.460 0.072 0.000 1.126 206 W HN 0.150 nan 8.180 nan 0.000 0.535 207 A N 0.715 123.665 122.820 0.217 0.000 1.858 207 A HA -0.189 4.134 4.320 0.005 0.000 0.216 207 A C 1.949 179.422 177.584 -0.185 0.000 1.190 207 A CA 1.945 53.923 52.037 -0.098 0.000 0.617 207 A CB -1.000 18.098 19.000 0.163 0.000 0.827 207 A HN 0.284 nan 8.150 nan 0.000 0.443 208 R N -0.518 119.949 120.500 -0.054 0.000 2.139 208 R HA -0.225 4.118 4.340 0.005 0.000 0.243 208 R C 2.344 178.567 176.300 -0.129 0.000 1.145 208 R CA 1.960 58.018 56.100 -0.070 0.000 0.976 208 R CB -0.349 29.942 30.300 -0.016 0.000 0.866 208 R HN 0.729 nan 8.270 nan 0.000 0.449 209 Q N -0.242 119.447 119.800 -0.187 0.000 1.942 209 Q HA -0.118 4.225 4.340 0.005 0.000 0.203 209 Q C 1.861 177.676 176.000 -0.307 0.000 0.987 209 Q CA 2.413 58.073 55.803 -0.238 0.000 0.844 209 Q CB -0.509 28.046 28.738 -0.304 0.000 0.911 209 Q HN 0.150 nan 8.270 nan 0.000 0.423 210 V N 1.161 120.765 119.914 -0.517 0.000 2.277 210 V HA -0.349 3.774 4.120 0.005 0.000 0.255 210 V C 2.432 178.373 176.094 -0.255 0.000 1.074 210 V CA 2.249 64.259 62.300 -0.483 0.000 1.058 210 V CB -0.858 30.523 31.823 -0.735 0.000 0.656 210 V HN 0.463 nan 8.190 nan 0.000 0.449 211 L N -0.393 120.698 121.223 -0.219 0.000 2.191 211 L HA -0.146 4.197 4.340 0.005 0.000 0.212 211 L C 2.668 179.542 176.870 0.006 0.000 1.103 211 L CA 1.391 56.194 54.840 -0.062 0.000 0.769 211 L CB -0.867 41.149 42.059 -0.072 0.000 0.908 211 L HN 0.417 nan 8.230 nan 0.000 0.438 212 A N 0.375 123.159 122.820 -0.060 0.000 1.872 212 A HA -0.149 4.174 4.320 0.005 0.000 0.214 212 A C 2.401 179.959 177.584 -0.043 0.000 1.187 212 A CA 1.004 53.012 52.037 -0.048 0.000 0.614 212 A CB -0.357 18.605 19.000 -0.064 0.000 0.826 212 A HN 0.293 nan 8.150 nan 0.000 0.442 213 R N -0.904 119.559 120.500 -0.063 0.000 2.096 213 R HA -0.103 4.240 4.340 0.005 0.000 0.235 213 R C 1.724 178.007 176.300 -0.028 0.000 1.127 213 R CA 1.186 57.252 56.100 -0.057 0.000 0.968 213 R CB -0.330 29.917 30.300 -0.088 0.000 0.861 213 R HN 0.491 nan 8.270 nan 0.000 0.440 214 G N -0.241 108.576 108.800 0.028 0.000 3.502 214 G HA2 0.040 4.003 3.960 0.005 0.000 0.267 214 G HA3 0.040 4.003 3.960 0.005 0.000 0.267 214 G C -0.435 174.374 174.900 -0.151 0.000 1.090 214 G CA -0.217 44.897 45.100 0.023 0.000 0.795 214 G HN 0.231 nan 8.290 nan 0.000 0.535 215 D N -1.941 118.398 120.400 -0.102 0.000 3.012 215 D HA -0.233 4.410 4.640 0.005 0.000 0.222 215 D C 0.857 177.018 176.300 -0.232 0.000 1.167 215 D CA 0.754 54.658 54.000 -0.160 0.000 0.854 215 D CB -1.171 39.520 40.800 -0.182 0.000 1.107 215 D HN 0.514 nan 8.370 nan 0.000 0.421 216 Y N 0.367 120.615 120.300 -0.086 0.000 2.314 216 Y HA -0.114 4.439 4.550 0.005 0.000 0.293 216 Y C 2.312 178.157 175.900 -0.092 0.000 1.129 216 Y CA 1.312 59.357 58.100 -0.091 0.000 1.201 216 Y CB -0.250 38.146 38.460 -0.107 0.000 0.999 216 Y HN 0.274 nan 8.280 nan 0.000 0.541 217 D N 0.770 121.203 120.400 0.054 0.000 2.218 217 D HA -0.253 4.390 4.640 0.005 0.000 0.194 217 D C 1.241 177.527 176.300 -0.023 0.000 1.007 217 D CA 1.581 55.581 54.000 -0.000 0.000 0.879 217 D CB -0.381 40.409 40.800 -0.016 0.000 0.918 217 D HN 0.362 nan 8.370 nan 0.000 0.449 218 K N 0.581 120.961 120.400 -0.034 0.000 2.288 218 K HA -0.004 4.319 4.320 0.005 0.000 0.201 218 K C 1.499 178.073 176.600 -0.044 0.000 1.048 218 K CA 0.565 56.827 56.287 -0.041 0.000 0.956 218 K CB -0.315 32.155 32.500 -0.049 0.000 0.746 218 K HN 0.401 nan 8.250 nan 0.000 0.461 219 N N 0.061 118.740 118.700 -0.034 0.000 2.499 219 N HA 0.055 4.798 4.740 0.005 0.000 0.182 219 N C 0.324 175.793 175.510 -0.069 0.000 1.034 219 N CA 0.103 53.134 53.050 -0.032 0.000 0.882 219 N CB 0.473 38.961 38.487 0.001 0.000 1.125 219 N HN 0.056 nan 8.380 nan 0.000 0.436 220 A N 0.715 123.503 122.820 -0.054 0.000 2.346 220 A HA 0.773 5.096 4.320 0.005 0.000 0.313 220 A C -0.642 176.827 177.584 -0.193 0.000 1.140 220 A CA -0.460 51.489 52.037 -0.147 0.000 0.826 220 A CB 1.295 20.248 19.000 -0.079 0.000 1.332 220 A HN 0.074 nan 8.150 nan 0.000 0.457 221 R N -0.794 119.540 120.500 -0.276 0.000 2.774 221 R HA 0.616 4.959 4.340 0.005 0.000 0.272 221 R C -1.698 174.552 176.300 -0.083 0.000 1.000 221 R CA -0.786 55.205 56.100 -0.181 0.000 0.906 221 R CB 2.313 32.480 30.300 -0.222 0.000 1.227 221 R HN 0.460 nan 8.270 nan 0.000 0.468 222 V N 3.262 123.162 119.914 -0.024 0.000 2.547 222 V HA 0.584 4.707 4.120 0.005 0.000 0.299 222 V C 0.166 176.257 176.094 -0.005 0.000 1.040 222 V CA -0.705 61.598 62.300 0.006 0.000 0.913 222 V CB 1.551 33.391 31.823 0.027 0.000 0.992 222 V HN 0.640 nan 8.190 nan 0.000 0.449 223 I N 1.774 122.308 120.570 -0.060 0.000 2.892 223 I HA 0.881 5.054 4.170 0.005 0.000 0.306 223 I C -0.924 175.074 176.117 -0.200 0.000 1.078 223 I CA -0.794 60.406 61.300 -0.167 0.000 1.032 223 I CB 2.606 40.392 38.000 -0.357 0.000 1.229 223 I HN 0.779 nan 8.210 nan 0.000 0.435 224 N N 0.665 119.218 118.700 -0.246 0.000 2.494 224 N HA 0.229 4.972 4.740 0.005 0.000 0.270 224 N C 0.016 175.315 175.510 -0.351 0.000 1.285 224 N CA -0.910 51.990 53.050 -0.250 0.000 0.812 224 N CB 1.639 40.043 38.487 -0.139 0.000 1.557 224 N HN 0.800 nan 8.380 nan 0.000 0.487 225 E N 0.246 120.261 120.200 -0.308 0.000 2.065 225 E HA -0.320 4.033 4.350 0.005 0.000 0.201 225 E C 0.580 177.104 176.600 -0.126 0.000 1.016 225 E CA 2.037 58.287 56.400 -0.250 0.000 0.818 225 E CB -0.090 29.606 29.700 -0.006 0.000 0.749 225 E HN 0.592 nan 8.360 nan 0.000 0.453 226 N N 0.621 119.278 118.700 -0.072 0.000 2.084 226 N HA -0.158 4.585 4.740 0.005 0.000 0.190 226 N C 1.675 177.170 175.510 -0.024 0.000 1.030 226 N CA 1.267 54.306 53.050 -0.018 0.000 0.849 226 N CB -0.389 38.093 38.487 -0.007 0.000 1.012 226 N HN 0.320 nan 8.380 nan 0.000 0.423 227 E N 0.707 120.872 120.200 -0.058 0.000 2.077 227 E HA -0.139 4.214 4.350 0.005 0.000 0.193 227 E C 1.593 178.167 176.600 -0.043 0.000 0.989 227 E CA 0.765 57.140 56.400 -0.042 0.000 0.800 227 E CB 0.056 29.724 29.700 -0.053 0.000 0.746 227 E HN 0.329 nan 8.360 nan 0.000 0.452 228 E N 0.714 120.840 120.200 -0.124 0.000 2.072 228 E HA -0.124 4.229 4.350 0.005 0.000 0.191 228 E C 1.856 178.469 176.600 0.021 0.000 0.985 228 E CA 0.425 56.761 56.400 -0.107 0.000 0.801 228 E CB -0.304 29.168 29.700 -0.380 0.000 0.750 228 E HN 0.235 nan 8.360 nan 0.000 0.452 229 N N 1.128 119.861 118.700 0.055 0.000 2.061 229 N HA -0.177 4.566 4.740 0.005 0.000 0.193 229 N C 1.748 177.324 175.510 0.110 0.000 1.030 229 N CA 1.197 54.320 53.050 0.121 0.000 0.856 229 N CB -0.064 38.510 38.487 0.144 0.000 1.023 229 N HN 0.152 nan 8.380 nan 0.000 0.424 230 K N 0.853 121.301 120.400 0.080 0.000 1.991 230 K HA -0.122 4.201 4.320 0.005 0.000 0.212 230 K C 2.175 178.834 176.600 0.098 0.000 1.049 230 K CA 1.114 57.453 56.287 0.087 0.000 0.932 230 K CB -0.214 32.322 32.500 0.061 0.000 0.717 230 K HN 0.100 nan 8.250 nan 0.000 0.441 231 R N 0.766 121.313 120.500 0.079 0.000 2.113 231 R HA -0.189 4.154 4.340 0.005 0.000 0.244 231 R C 2.026 178.404 176.300 0.130 0.000 1.142 231 R CA 1.768 57.925 56.100 0.095 0.000 0.953 231 R CB -0.226 30.116 30.300 0.070 0.000 0.860 231 R HN 0.129 nan 8.270 nan 0.000 0.438 232 I N 0.710 121.338 120.570 0.097 0.000 2.394 232 I HA -0.176 3.997 4.170 0.005 0.000 0.251 232 I C 2.237 178.445 176.117 0.152 0.000 1.136 232 I CA 1.130 62.483 61.300 0.088 0.000 1.425 232 I CB -1.131 36.842 38.000 -0.045 0.000 1.079 232 I HN 0.194 nan 8.210 nan 0.000 0.425 233 S N 1.038 116.838 115.700 0.168 0.000 2.348 233 S HA -0.118 4.355 4.470 0.005 0.000 0.221 233 S C 2.066 176.800 174.600 0.223 0.000 1.033 233 S CA 1.020 59.364 58.200 0.241 0.000 1.010 233 S CB -0.086 63.270 63.200 0.261 0.000 0.891 233 S HN 0.249 nan 8.310 nan 0.000 0.442 234 I N 0.096 120.781 120.570 0.191 0.000 2.113 234 I HA -0.258 3.915 4.170 0.005 0.000 0.242 234 I C 2.142 178.383 176.117 0.206 0.000 1.064 234 I CA 1.559 62.960 61.300 0.168 0.000 1.320 234 I CB -1.535 36.556 38.000 0.153 0.000 1.028 234 I HN 0.509 nan 8.210 nan 0.000 0.406 235 W N 1.823 123.192 121.300 0.116 0.000 2.355 235 W HA -0.189 4.474 4.660 0.004 0.000 0.309 235 W C 2.539 179.202 176.519 0.240 0.000 1.206 235 W CA 1.453 58.915 57.345 0.194 0.000 1.284 235 W CB -0.441 29.115 29.460 0.160 0.000 1.145 235 W HN -0.002 nan 8.180 nan 0.000 0.502 236 L N 0.388 121.834 121.223 0.372 0.000 2.131 236 L HA -0.244 4.099 4.340 0.005 0.000 0.210 236 L C 2.083 179.000 176.870 0.078 0.000 1.092 236 L CA 1.488 56.455 54.840 0.211 0.000 0.759 236 L CB -0.911 41.248 42.059 0.166 0.000 0.903 236 L HN -0.085 nan 8.230 nan 0.000 0.435 237 D N -0.656 119.785 120.400 0.069 0.000 2.228 237 D HA -0.150 4.493 4.640 0.005 0.000 0.203 237 D C 1.998 178.215 176.300 -0.137 0.000 0.988 237 D CA 1.592 55.599 54.000 0.012 0.000 0.864 237 D CB 0.070 40.886 40.800 0.027 0.000 0.928 237 D HN 0.359 nan 8.370 nan 0.000 0.469 238 T N -1.091 113.266 114.554 -0.328 0.000 2.988 238 T HA 0.004 4.357 4.350 0.005 0.000 0.240 238 T C 1.421 175.659 174.700 -0.770 0.000 1.014 238 T CA 0.284 61.995 62.100 -0.648 0.000 1.155 238 T CB -0.099 68.154 68.868 -1.025 0.000 0.872 238 T HN 0.154 nan 8.240 nan 0.000 0.440 239 Y N -0.722 119.273 120.300 -0.508 0.000 2.462 239 Y HA 0.356 4.909 4.550 0.005 0.000 0.261 239 Y C 0.039 175.640 175.900 -0.499 0.000 1.146 239 Y CA -0.307 57.464 58.100 -0.549 0.000 1.283 239 Y CB 0.265 38.214 38.460 -0.851 0.000 1.090 239 Y HN 0.216 nan 8.280 nan 0.000 0.526 240 Y N 0.054 120.259 120.300 -0.159 0.000 2.558 240 Y HA 0.265 4.818 4.550 0.005 0.000 0.316 240 Y C -1.997 173.903 175.900 0.002 0.000 0.967 240 Y CA -2.035 56.049 58.100 -0.027 0.000 1.126 240 Y CB 0.769 39.259 38.460 0.050 0.000 1.155 240 Y HN -0.065 nan 8.280 nan 0.000 0.628 241 P HA -0.122 nan 4.420 nan 0.000 0.226 241 P C 0.755 178.113 177.300 0.096 0.000 1.153 241 P CA 1.241 64.373 63.100 0.054 0.000 0.777 241 P CB 0.594 32.282 31.700 -0.021 0.000 0.794 242 Q N -0.368 119.492 119.800 0.100 0.000 2.222 242 Q HA 0.169 4.512 4.340 0.005 0.000 0.206 242 Q C 0.267 176.353 176.000 0.143 0.000 0.877 242 Q CA -0.463 55.399 55.803 0.097 0.000 0.958 242 Q CB -0.181 28.593 28.738 0.060 0.000 1.075 242 Q HN 0.254 nan 8.270 nan 0.000 0.483 243 L N 0.967 122.321 121.223 0.217 0.000 2.305 243 L HA 0.416 4.759 4.340 0.005 0.000 0.281 243 L C -0.528 176.510 176.870 0.280 0.000 1.085 243 L CA -0.276 54.716 54.840 0.253 0.000 0.813 243 L CB 1.083 43.316 42.059 0.289 0.000 1.157 243 L HN 0.006 nan 8.230 nan 0.000 0.436 244 A N 6.374 129.296 122.820 0.170 0.000 2.341 244 A HA 0.561 4.884 4.320 0.005 0.000 0.326 244 A C -1.032 176.580 177.584 0.047 0.000 1.402 244 A CA -0.391 51.686 52.037 0.068 0.000 0.957 244 A CB -0.521 18.481 19.000 0.003 0.000 1.151 244 A HN 0.795 nan 8.150 nan 0.000 0.533 245 Y N -0.230 120.007 120.300 -0.105 0.000 2.698 245 Y HA 0.762 5.315 4.550 0.005 0.000 0.332 245 Y C -0.139 175.696 175.900 -0.109 0.000 1.119 245 Y CA -1.169 56.865 58.100 -0.110 0.000 1.109 245 Y CB 0.811 39.289 38.460 0.030 0.000 1.308 245 Y HN 0.328 nan 8.280 nan 0.000 0.499 246 Y N 0.056 120.540 120.300 0.307 0.000 2.488 246 Y HA 0.514 5.067 4.550 0.005 0.000 0.262 246 Y C 0.820 176.918 175.900 0.330 0.000 1.108 246 Y CA 0.115 58.391 58.100 0.293 0.000 1.299 246 Y CB 0.478 39.220 38.460 0.471 0.000 1.231 246 Y HN 0.586 nan 8.280 nan 0.000 0.507 247 R N -0.429 120.413 120.500 0.570 0.000 2.728 247 R HA 0.490 4.833 4.340 0.005 0.000 0.274 247 R C -2.305 174.041 176.300 0.077 0.000 1.030 247 R CA -0.628 55.658 56.100 0.311 0.000 0.876 247 R CB 1.206 31.594 30.300 0.146 0.000 1.259 247 R HN 0.125 nan 8.270 nan 0.000 0.468 248 I N 2.616 123.156 120.570 -0.051 0.000 2.362 248 I HA 0.360 4.533 4.170 0.005 0.000 0.289 248 I C -0.630 175.339 176.117 -0.247 0.000 0.994 248 I CA -0.956 60.178 61.300 -0.276 0.000 1.158 248 I CB 1.471 39.277 38.000 -0.324 0.000 1.315 248 I HN 0.396 nan 8.210 nan 0.000 0.451 249 H N 6.354 125.172 119.070 -0.421 0.000 2.517 249 H HA 0.300 4.859 4.556 0.005 0.000 0.317 249 H C -0.512 174.579 175.328 -0.394 0.000 1.080 249 H CA -0.842 54.989 56.048 -0.363 0.000 1.301 249 H CB 0.923 30.383 29.762 -0.502 0.000 1.425 249 H HN 0.468 nan 8.280 nan 0.000 0.471 250 F N 1.114 121.051 119.950 -0.021 0.000 2.850 250 F HA 0.130 4.660 4.527 0.006 0.000 0.306 250 F C 0.998 176.770 175.800 -0.048 0.000 1.162 250 F CA -0.444 57.540 58.000 -0.026 0.000 1.327 250 F CB 0.181 39.167 39.000 -0.023 0.000 0.953 250 F HN 0.420 nan 8.300 nan 0.000 0.507 251 D N 0.298 120.723 120.400 0.041 0.000 2.182 251 D HA -0.155 4.488 4.640 0.005 0.000 0.201 251 D C 0.302 176.609 176.300 0.012 0.000 0.986 251 D CA 1.357 55.352 54.000 -0.007 0.000 0.847 251 D CB 0.059 40.821 40.800 -0.063 0.000 0.942 251 D HN 0.380 nan 8.370 nan 0.000 0.467 252 E N -0.428 119.783 120.200 0.018 0.000 2.267 252 E HA 0.151 4.504 4.350 0.005 0.000 0.248 252 E C -1.986 174.652 176.600 0.063 0.000 0.899 252 E CA -1.610 54.808 56.400 0.029 0.000 0.764 252 E CB 2.194 31.897 29.700 0.005 0.000 1.227 252 E HN -0.023 nan 8.360 nan 0.000 0.421 253 P HA -0.078 nan 4.420 nan 0.000 0.221 253 P C 1.118 178.563 177.300 0.241 0.000 1.150 253 P CA 0.780 64.050 63.100 0.284 0.000 0.800 253 P CB 0.323 32.158 31.700 0.225 0.000 0.787 254 R N -0.633 119.944 120.500 0.128 0.000 2.235 254 R HA 0.041 4.384 4.340 0.005 0.000 0.213 254 R C 1.081 177.379 176.300 -0.004 0.000 1.059 254 R CA 0.916 57.057 56.100 0.068 0.000 0.997 254 R CB -0.105 30.225 30.300 0.051 0.000 0.884 254 R HN 0.032 nan 8.270 nan 0.000 0.462 255 K N 0.546 120.937 120.400 -0.015 0.000 2.954 255 K HA 0.216 4.539 4.320 0.005 0.000 0.171 255 K C -2.646 173.888 176.600 -0.110 0.000 1.079 255 K CA -1.811 54.441 56.287 -0.059 0.000 0.908 255 K CB 1.376 33.855 32.500 -0.035 0.000 1.142 255 K HN -0.098 nan 8.250 nan 0.000 0.613 256 P HA 0.052 nan 4.420 nan 0.000 0.276 256 P C -0.113 176.997 177.300 -0.317 0.000 1.243 256 P CA -0.285 62.568 63.100 -0.412 0.000 0.768 256 P CB 1.244 32.491 31.700 -0.756 0.000 0.856 257 V N 5.637 125.395 119.914 -0.260 0.000 2.488 257 V HA 0.132 4.255 4.120 0.005 0.000 0.277 257 V C 0.288 176.312 176.094 -0.117 0.000 1.046 257 V CA -0.015 62.215 62.300 -0.117 0.000 0.986 257 V CB -0.046 31.746 31.823 -0.052 0.000 0.989 257 V HN 0.427 nan 8.190 nan 0.000 0.475 258 F N 5.698 125.558 119.950 -0.151 0.000 2.347 258 F HA 0.494 5.024 4.527 0.005 0.000 0.366 258 F C -0.651 175.220 175.800 0.118 0.000 1.107 258 F CA -2.384 55.551 58.000 -0.108 0.000 1.058 258 F CB 0.948 39.879 39.000 -0.114 0.000 1.236 258 F HN 0.509 nan 8.300 nan 0.000 0.456 259 W N 7.888 129.219 121.300 0.051 0.000 2.585 259 W HA 0.295 4.958 4.660 0.006 0.000 0.337 259 W C -0.724 175.767 176.519 -0.047 0.000 1.226 259 W CA -0.741 56.568 57.345 -0.061 0.000 1.463 259 W CB -0.096 29.281 29.460 -0.138 0.000 1.458 259 W HN 0.162 nan 8.180 nan 0.000 0.458 260 L N 2.268 123.478 121.223 -0.022 0.000 2.387 260 L HA 0.344 4.687 4.340 0.005 0.000 0.266 260 L C 0.672 177.593 176.870 0.084 0.000 1.059 260 L CA -0.831 53.968 54.840 -0.068 0.000 0.801 260 L CB 1.400 43.319 42.059 -0.234 0.000 1.223 260 L HN 0.208 nan 8.230 nan 0.000 0.456 261 S N 1.408 117.130 115.700 0.036 0.000 2.474 261 S HA 0.230 4.703 4.470 0.005 0.000 0.276 261 S C 1.278 175.879 174.600 0.001 0.000 1.227 261 S CA -0.264 57.959 58.200 0.039 0.000 1.050 261 S CB 0.221 63.358 63.200 -0.105 0.000 0.939 261 S HN 0.633 nan 8.310 nan 0.000 0.490 262 R N 3.297 123.800 120.500 0.004 0.000 2.088 262 R HA -0.150 4.193 4.340 0.005 0.000 0.232 262 R C 2.039 178.335 176.300 -0.006 0.000 1.136 262 R CA 2.318 58.411 56.100 -0.011 0.000 0.926 262 R CB -0.459 29.830 30.300 -0.017 0.000 0.837 262 R HN 0.730 nan 8.270 nan 0.000 0.429 263 Q N -0.227 119.571 119.800 -0.004 0.000 2.217 263 Q HA -0.182 4.161 4.340 0.005 0.000 0.209 263 Q C 1.260 177.265 176.000 0.009 0.000 0.988 263 Q CA 1.883 57.688 55.803 0.004 0.000 0.878 263 Q CB 0.034 28.780 28.738 0.012 0.000 0.909 263 Q HN 0.220 nan 8.270 nan 0.000 0.424 264 R N -0.319 120.182 120.500 0.001 0.000 2.546 264 R HA 0.171 4.514 4.340 0.005 0.000 0.320 264 R C -0.562 175.745 176.300 0.011 0.000 1.021 264 R CA -0.239 55.867 56.100 0.011 0.000 1.088 264 R CB 0.130 30.440 30.300 0.017 0.000 1.278 264 R HN 0.063 nan 8.270 nan 0.000 0.557 265 N N 1.277 119.981 118.700 0.005 0.000 2.452 265 N HA -0.031 4.712 4.740 0.005 0.000 0.266 265 N C -0.380 175.141 175.510 0.019 0.000 1.175 265 N CA 0.275 53.331 53.050 0.009 0.000 0.945 265 N CB 0.804 39.289 38.487 -0.003 0.000 1.063 265 N HN 0.123 nan 8.380 nan 0.000 0.472 266 T N 1.829 116.402 114.554 0.031 0.000 3.444 266 T HA 0.525 4.878 4.350 0.005 0.000 0.265 266 T C -0.098 174.626 174.700 0.042 0.000 1.537 266 T CA -0.666 61.454 62.100 0.033 0.000 1.530 266 T CB -0.744 68.145 68.868 0.036 0.000 0.958 266 T HN 0.428 nan 8.240 nan 0.000 0.684 267 M N 1.930 121.551 119.600 0.036 0.000 2.373 267 M HA 0.362 4.845 4.480 0.005 0.000 0.290 267 M C -0.352 175.966 176.300 0.030 0.000 1.143 267 M CA -0.615 54.711 55.300 0.043 0.000 0.949 267 M CB 2.831 35.467 32.600 0.060 0.000 1.756 267 M HN 0.469 nan 8.290 nan 0.000 0.494 268 S N 1.017 116.736 115.700 0.031 0.000 2.584 268 S HA 0.185 4.658 4.470 0.005 0.000 0.270 268 S C 0.924 175.537 174.600 0.023 0.000 1.346 268 S CA -0.448 57.766 58.200 0.024 0.000 1.018 268 S CB 1.187 64.402 63.200 0.024 0.000 0.899 268 S HN 0.902 nan 8.310 nan 0.000 0.542 269 K N 1.421 121.830 120.400 0.015 0.000 2.144 269 K HA -0.285 4.038 4.320 0.005 0.000 0.209 269 K C 1.992 178.603 176.600 0.019 0.000 1.047 269 K CA 1.965 58.260 56.287 0.012 0.000 0.927 269 K CB -0.279 32.226 32.500 0.008 0.000 0.716 269 K HN 0.664 nan 8.250 nan 0.000 0.454 270 K N 0.888 121.302 120.400 0.022 0.000 1.978 270 K HA -0.196 4.127 4.320 0.005 0.000 0.214 270 K C 1.845 178.470 176.600 0.041 0.000 1.049 270 K CA 2.333 58.636 56.287 0.028 0.000 0.939 270 K CB -0.079 32.437 32.500 0.026 0.000 0.721 270 K HN 0.292 nan 8.250 nan 0.000 0.441 271 E N 0.497 120.728 120.200 0.052 0.000 2.110 271 E HA -0.187 4.166 4.350 0.005 0.000 0.193 271 E C 1.903 178.558 176.600 0.092 0.000 0.988 271 E CA 1.054 57.504 56.400 0.083 0.000 0.804 271 E CB -0.108 29.648 29.700 0.093 0.000 0.745 271 E HN 0.238 nan 8.360 nan 0.000 0.458 272 L N 1.376 122.633 121.223 0.057 0.000 1.924 272 L HA -0.309 4.034 4.340 0.005 0.000 0.234 272 L C 2.707 179.599 176.870 0.036 0.000 1.090 272 L CA 1.989 56.850 54.840 0.035 0.000 0.816 272 L CB -1.166 40.900 42.059 0.012 0.000 0.901 272 L HN 0.294 nan 8.230 nan 0.000 0.433 273 E N -0.096 120.118 120.200 0.022 0.000 2.370 273 E HA -0.345 4.008 4.350 0.005 0.000 0.232 273 E C 1.956 178.571 176.600 0.026 0.000 1.117 273 E CA 2.355 58.765 56.400 0.016 0.000 0.963 273 E CB -1.068 28.639 29.700 0.012 0.000 0.810 273 E HN 0.381 nan 8.360 nan 0.000 0.464 274 V N 1.459 121.404 119.914 0.052 0.000 2.255 274 V HA -0.269 3.854 4.120 0.005 0.000 0.247 274 V C 2.570 178.724 176.094 0.101 0.000 1.051 274 V CA 1.939 64.286 62.300 0.077 0.000 1.018 274 V CB -0.620 31.265 31.823 0.104 0.000 0.641 274 V HN 0.286 nan 8.190 nan 0.000 0.445 275 L N 0.346 121.644 121.223 0.126 0.000 1.971 275 L HA -0.220 4.123 4.340 0.005 0.000 0.215 275 L C 2.660 179.527 176.870 -0.006 0.000 1.072 275 L CA 2.669 57.547 54.840 0.063 0.000 0.758 275 L CB -1.108 40.921 42.059 -0.051 0.000 0.889 275 L HN 0.372 nan 8.230 nan 0.000 0.433 276 S N -1.472 114.227 115.700 -0.001 0.000 2.409 276 S HA -0.358 4.115 4.470 0.005 0.000 0.237 276 S C 2.049 176.609 174.600 -0.067 0.000 1.060 276 S CA 1.994 60.178 58.200 -0.026 0.000 1.052 276 S CB -0.359 62.834 63.200 -0.013 0.000 0.871 276 S HN 0.695 nan 8.310 nan 0.000 0.465 277 Q N 0.361 120.134 119.800 -0.046 0.000 2.163 277 Q HA 0.202 4.545 4.340 0.005 0.000 0.198 277 Q C 2.112 178.046 176.000 -0.109 0.000 0.954 277 Q CA 1.270 57.034 55.803 -0.066 0.000 0.851 277 Q CB -0.075 28.645 28.738 -0.031 0.000 0.928 277 Q HN 0.537 nan 8.270 nan 0.000 0.459 278 K N -0.281 120.059 120.400 -0.100 0.000 2.025 278 K HA -0.068 4.255 4.320 0.005 0.000 0.207 278 K C 1.966 178.320 176.600 -0.409 0.000 1.049 278 K CA 1.123 57.285 56.287 -0.208 0.000 0.933 278 K CB -0.163 32.293 32.500 -0.074 0.000 0.714 278 K HN 0.196 nan 8.250 nan 0.000 0.438 279 L N 0.543 121.549 121.223 -0.362 0.000 2.042 279 L HA -0.223 4.120 4.340 0.005 0.000 0.210 279 L C 2.704 179.362 176.870 -0.354 0.000 1.076 279 L CA 1.279 55.878 54.840 -0.401 0.000 0.749 279 L CB -0.447 41.431 42.059 -0.301 0.000 0.893 279 L HN 0.216 nan 8.230 nan 0.000 0.432 280 R N 0.043 120.381 120.500 -0.270 0.000 2.096 280 R HA -0.226 4.117 4.340 0.005 0.000 0.240 280 R C 2.376 178.517 176.300 -0.266 0.000 1.139 280 R CA 1.649 57.599 56.100 -0.251 0.000 0.952 280 R CB -0.312 29.883 30.300 -0.174 0.000 0.854 280 R HN 0.388 nan 8.270 nan 0.000 0.436 281 A N 1.049 123.720 122.820 -0.248 0.000 1.859 281 A HA -0.201 4.122 4.320 0.005 0.000 0.217 281 A C 2.162 179.580 177.584 -0.277 0.000 1.198 281 A CA 1.614 53.514 52.037 -0.229 0.000 0.629 281 A CB -0.870 18.002 19.000 -0.213 0.000 0.830 281 A HN 0.364 nan 8.150 nan 0.000 0.446 282 L N -1.354 119.641 121.223 -0.379 0.000 2.351 282 L HA -0.124 4.219 4.340 0.005 0.000 0.220 282 L C 0.771 177.455 176.870 -0.310 0.000 1.127 282 L CA 0.827 55.443 54.840 -0.374 0.000 0.786 282 L CB -0.362 41.384 42.059 -0.522 0.000 0.914 282 L HN 0.420 nan 8.230 nan 0.000 0.443 283 M N -1.000 118.357 119.600 -0.405 0.000 2.182 283 M HA 0.219 4.702 4.480 0.005 0.000 0.285 283 M C -1.778 174.109 176.300 -0.689 0.000 0.956 283 M CA -1.529 53.373 55.300 -0.662 0.000 0.878 283 M CB 1.375 33.432 32.600 -0.904 0.000 1.373 283 M HN -0.268 nan 8.290 nan 0.000 0.393 284 P HA -0.211 nan 4.420 nan 0.000 0.219 284 P C 0.665 177.830 177.300 -0.226 0.000 1.144 284 P CA 1.614 64.587 63.100 -0.212 0.000 0.806 284 P CB -0.230 31.494 31.700 0.041 0.000 0.771 285 Y N -2.112 117.948 120.300 -0.401 0.000 2.519 285 Y HA 0.447 5.001 4.550 0.005 0.000 0.287 285 Y C 0.968 176.787 175.900 -0.135 0.000 1.128 285 Y CA -0.693 57.249 58.100 -0.263 0.000 1.282 285 Y CB -1.230 36.993 38.460 -0.395 0.000 1.027 285 Y HN -0.209 nan 8.280 nan 0.000 0.551 286 A N 1.611 124.113 122.820 -0.531 0.000 2.309 286 A HA 0.204 4.527 4.320 0.005 0.000 0.290 286 A C 0.521 177.992 177.584 -0.189 0.000 1.206 286 A CA -0.346 51.495 52.037 -0.326 0.000 0.850 286 A CB 0.120 18.853 19.000 -0.445 0.000 1.118 286 A HN 0.383 nan 8.150 nan 0.000 0.523 287 D N 1.087 121.428 120.400 -0.099 0.000 2.117 287 D HA -0.035 4.608 4.640 0.005 0.000 0.198 287 D C 0.788 177.037 176.300 -0.085 0.000 0.982 287 D CA 2.145 56.102 54.000 -0.071 0.000 0.828 287 D CB 0.079 40.857 40.800 -0.036 0.000 0.967 287 D HN 0.673 nan 8.370 nan 0.000 0.464 288 S N -0.815 114.829 115.700 -0.093 0.000 2.533 288 S HA 0.487 4.960 4.470 0.005 0.000 0.271 288 S C -0.909 173.624 174.600 -0.111 0.000 1.143 288 S CA -1.015 57.130 58.200 -0.091 0.000 0.891 288 S CB 2.338 65.502 63.200 -0.059 0.000 1.105 288 S HN -0.154 nan 8.310 nan 0.000 0.468 289 V N 2.993 122.839 119.914 -0.114 0.000 2.333 289 V HA 0.461 4.584 4.120 0.005 0.000 0.274 289 V C 0.046 176.107 176.094 -0.055 0.000 1.028 289 V CA -0.699 61.530 62.300 -0.118 0.000 0.851 289 V CB 0.712 32.443 31.823 -0.153 0.000 1.000 289 V HN 0.936 nan 8.190 nan 0.000 0.456 290 N N 5.271 123.945 118.700 -0.043 0.000 2.521 290 N HA 0.257 5.000 4.740 0.005 0.000 0.236 290 N C -0.577 174.959 175.510 0.043 0.000 1.067 290 N CA -0.305 52.743 53.050 -0.004 0.000 0.939 290 N CB 0.328 38.811 38.487 -0.008 0.000 1.201 290 N HN 0.552 nan 8.380 nan 0.000 0.511 291 I N 2.235 122.832 120.570 0.045 0.000 2.648 291 I HA 0.073 4.246 4.170 0.005 0.000 0.284 291 I C 0.456 176.589 176.117 0.025 0.000 1.153 291 I CA 0.696 62.021 61.300 0.042 0.000 1.426 291 I CB 0.794 38.786 38.000 -0.013 0.000 1.381 291 I HN 0.409 nan 8.210 nan 0.000 0.571 292 T N 7.070 121.647 114.554 0.039 0.000 2.937 292 T HA 0.438 4.791 4.350 0.005 0.000 0.297 292 T C -0.312 174.341 174.700 -0.078 0.000 0.991 292 T CA -0.628 61.475 62.100 0.004 0.000 0.990 292 T CB 0.884 69.793 68.868 0.068 0.000 0.991 292 T HN 0.231 nan 8.240 nan 0.000 0.440 293 L N 4.587 125.752 121.223 -0.096 0.000 2.369 293 L HA 0.390 4.733 4.340 0.005 0.000 0.279 293 L C 0.089 176.866 176.870 -0.154 0.000 1.108 293 L CA -0.233 54.548 54.840 -0.097 0.000 0.852 293 L CB 0.304 42.325 42.059 -0.063 0.000 1.169 293 L HN 0.403 nan 8.230 nan 0.000 0.452 294 M N 2.408 121.930 119.600 -0.131 0.000 2.578 294 M HA 0.307 4.790 4.480 0.005 0.000 0.321 294 M C -0.455 175.829 176.300 -0.027 0.000 1.182 294 M CA -0.671 54.513 55.300 -0.194 0.000 0.965 294 M CB 1.798 34.160 32.600 -0.395 0.000 1.694 294 M HN 0.309 nan 8.290 nan 0.000 0.461 295 D N 1.550 121.917 120.400 -0.055 0.000 2.380 295 D HA 0.139 4.782 4.640 0.005 0.000 0.230 295 D C 0.201 176.480 176.300 -0.036 0.000 1.154 295 D CA 0.002 53.984 54.000 -0.030 0.000 0.859 295 D CB 0.839 41.616 40.800 -0.039 0.000 1.045 295 D HN 0.400 nan 8.370 nan 0.000 0.495 296 D N 2.242 122.621 120.400 -0.035 0.000 2.203 296 D HA -0.164 4.479 4.640 0.005 0.000 0.199 296 D C 1.973 178.252 176.300 -0.035 0.000 0.997 296 D CA 0.879 54.804 54.000 -0.124 0.000 0.863 296 D CB 0.358 41.096 40.800 -0.104 0.000 0.928 296 D HN 0.261 nan 8.370 nan 0.000 0.458 297 V N 0.150 120.061 119.914 -0.004 0.000 2.591 297 V HA -0.151 3.972 4.120 0.005 0.000 0.249 297 V C 2.285 178.370 176.094 -0.015 0.000 1.053 297 V CA 1.708 64.022 62.300 0.022 0.000 1.068 297 V CB -0.504 31.334 31.823 0.024 0.000 0.689 297 V HN 0.237 nan 8.190 nan 0.000 0.462 298 T N 0.400 114.920 114.554 -0.056 0.000 2.857 298 T HA -0.029 4.324 4.350 0.005 0.000 0.266 298 T C 2.114 176.660 174.700 -0.257 0.000 1.048 298 T CA 1.279 63.339 62.100 -0.068 0.000 1.139 298 T CB -0.299 68.568 68.868 -0.001 0.000 0.874 298 T HN 0.527 nan 8.240 nan 0.000 0.455 299 A N 1.930 124.442 122.820 -0.514 0.000 1.851 299 A HA 0.063 4.386 4.320 0.005 0.000 0.216 299 A C 2.675 180.002 177.584 -0.427 0.000 1.195 299 A CA 2.051 53.433 52.037 -1.092 0.000 0.622 299 A CB -1.333 17.237 19.000 -0.716 0.000 0.831 299 A HN 0.505 nan 8.150 nan 0.000 0.444 300 A N -0.763 122.029 122.820 -0.048 0.000 1.877 300 A HA 0.136 4.459 4.320 0.005 0.000 0.216 300 A C 2.476 180.082 177.584 0.037 0.000 1.186 300 A CA 1.998 54.117 52.037 0.137 0.000 0.620 300 A CB -1.530 17.633 19.000 0.272 0.000 0.822 300 A HN 0.885 nan 8.150 nan 0.000 0.443 301 G N -1.106 107.705 108.800 0.019 0.000 2.450 301 G HA2 -0.255 3.708 3.960 0.005 0.000 0.220 301 G HA3 -0.255 3.708 3.960 0.005 0.000 0.220 301 G C 1.613 176.510 174.900 -0.005 0.000 1.130 301 G CA 1.085 46.199 45.100 0.023 0.000 0.760 301 G HN 0.634 nan 8.290 nan 0.000 0.557 302 Q N -0.233 119.561 119.800 -0.011 0.000 2.123 302 Q HA 0.109 4.452 4.340 0.005 0.000 0.199 302 Q C 3.057 179.126 176.000 0.116 0.000 0.966 302 Q CA 0.907 56.770 55.803 0.100 0.000 0.845 302 Q CB -0.184 28.678 28.738 0.207 0.000 0.907 302 Q HN 0.472 nan 8.270 nan 0.000 0.439 303 A N 1.512 124.301 122.820 -0.052 0.000 1.865 303 A HA -0.266 4.057 4.320 0.005 0.000 0.217 303 A C 1.825 179.072 177.584 -0.562 0.000 1.191 303 A CA 1.680 53.485 52.037 -0.386 0.000 0.623 303 A CB -0.577 17.804 19.000 -1.032 0.000 0.826 303 A HN 0.359 nan 8.150 nan 0.000 0.444 304 E N -0.270 119.598 120.200 -0.553 0.000 2.086 304 E HA -0.255 4.098 4.350 0.005 0.000 0.200 304 E C 2.347 178.790 176.600 -0.261 0.000 1.012 304 E CA 1.329 57.499 56.400 -0.382 0.000 0.812 304 E CB -0.385 29.317 29.700 0.005 0.000 0.743 304 E HN 0.637 nan 8.360 nan 0.000 0.453 305 A N 1.326 124.069 122.820 -0.128 0.000 1.855 305 A HA -0.061 4.262 4.320 0.005 0.000 0.215 305 A C 2.536 180.036 177.584 -0.140 0.000 1.191 305 A CA 1.707 53.701 52.037 -0.072 0.000 0.613 305 A CB -1.210 17.793 19.000 0.005 0.000 0.829 305 A HN 0.354 nan 8.150 nan 0.000 0.442 306 G N -0.300 108.416 108.800 -0.140 0.000 2.442 306 G HA2 -0.164 3.799 3.960 0.005 0.000 0.219 306 G HA3 -0.164 3.799 3.960 0.005 0.000 0.219 306 G C 1.384 175.782 174.900 -0.837 0.000 1.141 306 G CA 1.222 46.135 45.100 -0.312 0.000 0.763 306 G HN 0.325 nan 8.290 nan 0.000 0.554 307 L N 0.550 121.255 121.223 -0.864 0.000 2.042 307 L HA -0.022 4.321 4.340 0.005 0.000 0.210 307 L C 2.793 179.455 176.870 -0.346 0.000 1.076 307 L CA 1.732 56.154 54.840 -0.698 0.000 0.749 307 L CB -0.766 40.850 42.059 -0.738 0.000 0.893 307 L HN 0.227 nan 8.230 nan 0.000 0.432 308 K N -1.205 119.065 120.400 -0.216 0.000 2.025 308 K HA -0.169 4.154 4.320 0.005 0.000 0.207 308 K C 2.045 178.588 176.600 -0.095 0.000 1.049 308 K CA 1.160 57.402 56.287 -0.076 0.000 0.933 308 K CB -0.215 32.282 32.500 -0.005 0.000 0.714 308 K HN 0.317 nan 8.250 nan 0.000 0.438 309 Q N 0.563 120.291 119.800 -0.120 0.000 2.156 309 Q HA -0.284 4.059 4.340 0.005 0.000 0.211 309 Q C 2.078 178.025 176.000 -0.089 0.000 0.995 309 Q CA 1.817 57.569 55.803 -0.085 0.000 0.877 309 Q CB -0.074 28.621 28.738 -0.071 0.000 0.920 309 Q HN 0.219 nan 8.270 nan 0.000 0.416 310 Q N -1.266 118.440 119.800 -0.156 0.000 2.424 310 Q HA 0.196 4.539 4.340 0.005 0.000 0.204 310 Q C -0.327 175.624 176.000 -0.081 0.000 0.933 310 Q CA 0.624 56.355 55.803 -0.121 0.000 0.929 310 Q CB 0.609 29.235 28.738 -0.187 0.000 1.037 310 Q HN 0.398 nan 8.270 nan 0.000 0.511 311 A N -0.176 122.598 122.820 -0.078 0.000 2.971 311 A HA -0.145 4.178 4.320 0.005 0.000 0.283 311 A C -0.865 176.712 177.584 -0.012 0.000 1.410 311 A CA 0.298 52.318 52.037 -0.030 0.000 0.735 311 A CB -2.123 16.868 19.000 -0.016 0.000 1.056 311 A HN 0.241 nan 8.150 nan 0.000 0.465 312 L N 1.281 122.497 121.223 -0.013 0.000 2.342 312 L HA 0.508 4.851 4.340 0.005 0.000 0.276 312 L C -1.923 175.035 176.870 0.146 0.000 0.997 312 L CA -2.121 52.738 54.840 0.033 0.000 0.838 312 L CB 1.779 43.832 42.059 -0.010 0.000 1.224 312 L HN 0.303 nan 8.230 nan 0.000 0.416 313 P HA 0.101 nan 4.420 nan 0.000 0.268 313 P C -1.411 176.023 177.300 0.223 0.000 1.205 313 P CA 0.257 63.440 63.100 0.138 0.000 0.771 313 P CB 0.563 32.294 31.700 0.052 0.000 0.858 314 Y N -1.461 118.858 120.300 0.032 0.000 2.713 314 Y HA 0.674 5.227 4.550 0.005 0.000 0.335 314 Y C -1.490 174.433 175.900 0.039 0.000 1.222 314 Y CA -1.180 56.954 58.100 0.058 0.000 1.061 314 Y CB 0.741 39.267 38.460 0.111 0.000 1.314 314 Y HN 0.449 nan 8.280 nan 0.000 0.453 315 S N 1.749 117.489 115.700 0.066 0.000 2.548 315 S HA 0.528 5.001 4.470 0.005 0.000 0.276 315 S C -1.642 172.933 174.600 -0.041 0.000 1.129 315 S CA -0.935 57.209 58.200 -0.092 0.000 0.931 315 S CB 1.574 64.719 63.200 -0.093 0.000 1.068 315 S HN 1.024 nan 8.310 nan 0.000 0.480 316 R N 3.175 123.582 120.500 -0.155 0.000 2.349 316 R HA 0.504 4.847 4.340 0.005 0.000 0.299 316 R C -0.814 175.319 176.300 -0.278 0.000 1.027 316 R CA -0.458 55.414 56.100 -0.381 0.000 0.958 316 R CB 0.505 30.572 30.300 -0.389 0.000 1.047 316 R HN 0.702 nan 8.270 nan 0.000 0.468 317 R N 3.921 124.238 120.500 -0.304 0.000 2.521 317 R HA 0.250 4.593 4.340 0.005 0.000 0.295 317 R C -0.938 175.283 176.300 -0.132 0.000 1.183 317 R CA -1.041 54.955 56.100 -0.172 0.000 0.957 317 R CB 1.226 31.453 30.300 -0.120 0.000 1.171 317 R HN 0.621 nan 8.270 nan 0.000 0.494 318 N N 2.385 121.015 118.700 -0.117 0.000 2.371 318 N HA 0.144 4.887 4.740 0.005 0.000 0.243 318 N C 0.115 175.633 175.510 0.014 0.000 1.287 318 N CA 0.188 53.176 53.050 -0.102 0.000 0.911 318 N CB 0.447 38.866 38.487 -0.114 0.000 1.142 318 N HN 0.655 nan 8.380 nan 0.000 0.451 319 H N -2.822 116.163 119.070 -0.142 0.000 2.950 319 H HA 0.545 5.104 4.556 0.005 0.000 0.272 319 H C -1.370 173.903 175.328 -0.092 0.000 1.495 319 H CA -1.100 54.885 56.048 -0.105 0.000 1.183 319 H CB 0.533 30.237 29.762 -0.096 0.000 1.867 319 H HN 0.058 nan 8.280 nan 0.000 0.597 320 K N 0.716 121.132 120.400 0.027 0.000 2.285 320 K HA 0.525 4.848 4.320 0.005 0.000 0.286 320 K C 0.483 177.075 176.600 -0.014 0.000 1.072 320 K CA 1.285 57.554 56.287 -0.030 0.000 0.913 320 K CB 0.616 33.132 32.500 0.027 0.000 1.067 320 K HN 1.013 nan 8.250 nan 0.000 0.479 321 G N 2.015 110.705 108.800 -0.184 0.000 2.594 321 G HA2 -0.055 3.908 3.960 0.005 0.000 0.217 321 G HA3 -0.055 3.908 3.960 0.005 0.000 0.217 321 G C 0.258 174.754 174.900 -0.674 0.000 1.163 321 G CA -0.282 44.647 45.100 -0.286 0.000 1.074 321 G HN 0.848 nan 8.290 nan 0.000 0.589 322 G N -1.499 106.570 108.800 -1.219 0.000 3.088 322 G HA2 0.667 4.630 3.960 0.005 0.000 0.197 322 G HA3 0.667 4.630 3.960 0.005 0.000 0.197 322 G C -0.784 173.559 174.900 -0.928 0.000 1.611 322 G CA 0.787 45.154 45.100 -1.222 0.000 0.771 322 G HN 1.604 nan 8.290 nan 0.000 0.789 323 V N 0.920 120.492 119.914 -0.571 0.000 2.680 323 V HA 0.649 4.772 4.120 0.005 0.000 0.309 323 V C -0.676 175.371 176.094 -0.079 0.000 1.052 323 V CA -0.518 61.617 62.300 -0.275 0.000 0.908 323 V CB 1.846 33.516 31.823 -0.255 0.000 1.001 323 V HN 0.551 nan 8.190 nan 0.000 0.431 324 T N 4.165 118.632 114.554 -0.146 0.000 2.786 324 T HA 0.582 4.935 4.350 0.005 0.000 0.283 324 T C -0.780 173.733 174.700 -0.312 0.000 0.992 324 T CA -0.092 61.935 62.100 -0.121 0.000 0.954 324 T CB 0.672 69.490 68.868 -0.084 0.000 0.934 324 T HN 0.306 nan 8.240 nan 0.000 0.440 325 F N 2.528 122.299 119.950 -0.299 0.000 2.303 325 F HA 0.344 4.874 4.527 0.005 0.000 0.368 325 F C 0.361 176.091 175.800 -0.117 0.000 1.105 325 F CA -0.933 56.903 58.000 -0.273 0.000 1.153 325 F CB 0.727 39.336 39.000 -0.653 0.000 1.362 325 F HN 0.258 nan 8.300 nan 0.000 0.511 326 V N 5.753 125.713 119.914 0.076 0.000 2.397 326 V HA 0.037 4.160 4.120 0.005 0.000 0.262 326 V C 0.715 176.913 176.094 0.172 0.000 1.047 326 V CA -0.359 62.001 62.300 0.100 0.000 1.003 326 V CB -0.209 31.639 31.823 0.042 0.000 1.037 326 V HN 0.479 nan 8.190 nan 0.000 0.480 327 I N 5.527 126.215 120.570 0.196 0.000 2.598 327 I HA 0.077 4.250 4.170 0.005 0.000 0.284 327 I C 0.792 176.991 176.117 0.137 0.000 1.140 327 I CA 0.547 61.968 61.300 0.202 0.000 1.420 327 I CB 0.454 38.573 38.000 0.198 0.000 1.387 327 I HN 0.726 nan 8.210 nan 0.000 0.553 328 Q N 3.745 123.619 119.800 0.123 0.000 2.838 328 Q HA 0.655 4.998 4.340 0.005 0.000 0.189 328 Q C 0.242 176.277 176.000 0.058 0.000 1.029 328 Q CA -0.458 55.388 55.803 0.072 0.000 0.919 328 Q CB 1.026 29.791 28.738 0.043 0.000 2.121 328 Q HN 0.815 nan 8.270 nan 0.000 0.455 329 G N -0.103 108.719 108.800 0.036 0.000 2.881 329 G HA2 -0.062 3.901 3.960 0.005 0.000 0.681 329 G HA3 -0.062 3.901 3.960 0.005 0.000 0.681 329 G C -0.338 174.580 174.900 0.030 0.000 1.567 329 G CA -0.414 44.703 45.100 0.029 0.000 1.013 329 G HN 0.739 nan 8.290 nan 0.000 0.580 330 A N 0.164 122.997 122.820 0.023 0.000 2.429 330 A HA 0.683 5.006 4.320 0.005 0.000 0.242 330 A C 0.394 177.993 177.584 0.025 0.000 1.088 330 A CA 0.642 52.692 52.037 0.022 0.000 0.784 330 A CB 0.416 19.426 19.000 0.016 0.000 1.038 330 A HN 1.632 nan 8.150 nan 0.000 0.501 331 L N 1.322 122.560 121.223 0.025 0.000 2.528 331 L HA 0.251 4.594 4.340 0.005 0.000 0.267 331 L C -0.039 176.845 176.870 0.023 0.000 0.961 331 L CA -0.561 54.296 54.840 0.027 0.000 0.866 331 L CB 1.736 43.815 42.059 0.035 0.000 1.248 331 L HN 0.892 nan 8.230 nan 0.000 0.404 332 D N 1.394 121.806 120.400 0.020 0.000 2.346 332 D HA -0.099 4.544 4.640 0.005 0.000 0.236 332 D C 0.246 176.557 176.300 0.020 0.000 1.259 332 D CA 0.131 54.141 54.000 0.018 0.000 0.898 332 D CB 1.115 41.924 40.800 0.015 0.000 1.178 332 D HN 0.574 nan 8.370 nan 0.000 0.457 333 D N 0.656 121.067 120.400 0.017 0.000 2.218 333 D HA -0.119 4.524 4.640 0.005 0.000 0.204 333 D C 1.554 177.865 176.300 0.019 0.000 0.976 333 D CA 0.484 54.495 54.000 0.018 0.000 0.853 333 D CB 0.139 40.948 40.800 0.015 0.000 0.939 333 D HN 0.119 nan 8.370 nan 0.000 0.481 334 V N 0.202 120.126 119.914 0.017 0.000 2.500 334 V HA -0.097 4.026 4.120 0.005 0.000 0.243 334 V C 1.921 178.026 176.094 0.018 0.000 1.039 334 V CA 1.238 63.548 62.300 0.016 0.000 1.053 334 V CB 0.028 31.859 31.823 0.013 0.000 0.695 334 V HN 0.008 nan 8.190 nan 0.000 0.463 335 E N -0.069 120.143 120.200 0.019 0.000 2.118 335 E HA -0.209 4.144 4.350 0.005 0.000 0.195 335 E C 2.170 178.787 176.600 0.029 0.000 0.992 335 E CA 1.688 58.101 56.400 0.021 0.000 0.804 335 E CB -0.063 29.650 29.700 0.021 0.000 0.741 335 E HN 0.473 nan 8.360 nan 0.000 0.458 336 I N 0.474 121.062 120.570 0.031 0.000 2.142 336 I HA -0.250 3.923 4.170 0.005 0.000 0.240 336 I C 2.388 178.526 176.117 0.035 0.000 1.078 336 I CA 0.968 62.290 61.300 0.037 0.000 1.343 336 I CB -0.673 37.347 38.000 0.035 0.000 1.046 336 I HN 0.210 nan 8.210 nan 0.000 0.405 337 L N 1.500 122.740 121.223 0.028 0.000 1.932 337 L HA -0.243 4.100 4.340 0.005 0.000 0.217 337 L C 2.987 179.874 176.870 0.028 0.000 1.077 337 L CA 2.167 57.023 54.840 0.026 0.000 0.765 337 L CB -0.768 41.303 42.059 0.020 0.000 0.888 337 L HN 0.240 nan 8.230 nan 0.000 0.433 338 R N 0.047 120.563 120.500 0.027 0.000 2.165 338 R HA -0.282 4.061 4.340 0.005 0.000 0.254 338 R C 1.888 178.219 176.300 0.051 0.000 1.153 338 R CA 2.029 58.148 56.100 0.033 0.000 0.971 338 R CB -1.132 29.182 30.300 0.022 0.000 0.878 338 R HN 0.466 nan 8.270 nan 0.000 0.449 339 A N 1.175 124.022 122.820 0.044 0.000 1.933 339 A HA -0.078 4.245 4.320 0.005 0.000 0.218 339 A C 2.177 179.787 177.584 0.043 0.000 1.175 339 A CA 1.194 53.265 52.037 0.057 0.000 0.628 339 A CB -0.313 18.720 19.000 0.056 0.000 0.814 339 A HN 0.299 nan 8.150 nan 0.000 0.444 340 R N -0.263 120.255 120.500 0.029 0.000 2.073 340 R HA -0.072 4.271 4.340 0.005 0.000 0.229 340 R C 2.265 178.554 176.300 -0.018 0.000 1.120 340 R CA 1.446 57.552 56.100 0.010 0.000 0.967 340 R CB -0.782 29.534 30.300 0.027 0.000 0.862 340 R HN 0.750 nan 8.270 nan 0.000 0.436 341 Q N -0.145 119.656 119.800 0.002 0.000 1.942 341 Q HA -0.167 4.176 4.340 0.005 0.000 0.203 341 Q C 1.959 177.934 176.000 -0.041 0.000 0.987 341 Q CA 1.835 57.633 55.803 -0.009 0.000 0.844 341 Q CB -0.451 28.299 28.738 0.019 0.000 0.911 341 Q HN 0.219 nan 8.270 nan 0.000 0.423 342 F N 1.276 121.157 119.950 -0.114 0.000 2.063 342 F HA -0.348 4.182 4.527 0.005 0.000 0.297 342 F C 2.012 177.656 175.800 -0.260 0.000 1.099 342 F CA 1.833 59.741 58.000 -0.153 0.000 1.220 342 F CB -0.358 38.541 39.000 -0.169 0.000 0.972 342 F HN -0.126 nan 8.300 nan 0.000 0.487 343 V N 0.477 120.083 119.914 -0.514 0.000 2.392 343 V HA -0.319 3.804 4.120 0.005 0.000 0.249 343 V C 2.126 177.797 176.094 -0.705 0.000 1.059 343 V CA 2.141 63.862 62.300 -0.965 0.000 1.051 343 V CB -0.855 30.451 31.823 -0.862 0.000 0.658 343 V HN 0.381 nan 8.190 nan 0.000 0.455 344 D N -0.112 120.102 120.400 -0.310 0.000 2.104 344 D HA -0.157 4.486 4.640 0.005 0.000 0.194 344 D C 2.475 178.692 176.300 -0.139 0.000 0.994 344 D CA 1.809 55.748 54.000 -0.102 0.000 0.830 344 D CB -0.286 40.500 40.800 -0.023 0.000 0.959 344 D HN 0.373 nan 8.370 nan 0.000 0.452 345 S N -0.893 114.672 115.700 -0.225 0.000 2.374 345 S HA -0.233 4.240 4.470 0.005 0.000 0.227 345 S C 1.924 176.372 174.600 -0.253 0.000 1.037 345 S CA 1.100 59.171 58.200 -0.215 0.000 1.024 345 S CB -0.402 62.669 63.200 -0.214 0.000 0.861 345 S HN 0.346 nan 8.310 nan 0.000 0.456 346 Y N 0.679 120.600 120.300 -0.631 0.000 2.070 346 Y HA -0.195 4.358 4.550 0.005 0.000 0.279 346 Y C 1.975 177.831 175.900 -0.073 0.000 1.134 346 Y CA 2.022 59.843 58.100 -0.466 0.000 1.113 346 Y CB -0.873 37.057 38.460 -0.884 0.000 0.981 346 Y HN 0.391 nan 8.280 nan 0.000 0.487 347 Y N -0.080 120.264 120.300 0.073 0.000 2.241 347 Y HA -0.314 4.239 4.550 0.005 0.000 0.286 347 Y C 2.650 178.564 175.900 0.023 0.000 1.166 347 Y CA 1.163 59.331 58.100 0.114 0.000 1.203 347 Y CB -0.331 38.199 38.460 0.116 0.000 0.977 347 Y HN 0.090 nan 8.280 nan 0.000 0.529 348 R N -0.347 120.207 120.500 0.090 0.000 2.091 348 R HA -0.149 4.194 4.340 0.005 0.000 0.238 348 R C 2.118 178.377 176.300 -0.070 0.000 1.136 348 R CA 2.078 58.179 56.100 0.001 0.000 0.959 348 R CB -0.501 29.759 30.300 -0.066 0.000 0.856 348 R HN 0.287 nan 8.270 nan 0.000 0.437 349 T N -1.761 112.700 114.554 -0.154 0.000 2.937 349 T HA -0.077 4.276 4.350 0.005 0.000 0.260 349 T C 0.934 175.439 174.700 -0.325 0.000 1.051 349 T CA 0.986 62.875 62.100 -0.352 0.000 1.141 349 T CB -0.048 68.570 68.868 -0.417 0.000 0.879 349 T HN 0.421 nan 8.240 nan 0.000 0.459 350 W N 0.781 122.027 121.300 -0.089 0.000 2.741 350 W HA 0.508 5.170 4.660 0.004 0.000 0.317 350 W C 1.232 177.924 176.519 0.288 0.000 1.029 350 W CA 0.039 57.408 57.345 0.041 0.000 1.511 350 W CB 0.406 29.709 29.460 -0.262 0.000 1.025 350 W HN 0.519 nan 8.180 nan 0.000 0.554 351 G N 0.724 109.796 108.800 0.454 0.000 2.796 351 G HA2 -0.014 3.949 3.960 0.005 0.000 0.226 351 G HA3 -0.014 3.949 3.960 0.005 0.000 0.226 351 G C 0.412 175.631 174.900 0.532 0.000 1.381 351 G CA -0.323 45.015 45.100 0.398 0.000 0.867 351 G HN 0.533 nan 8.290 nan 0.000 0.552 352 G N -1.023 107.939 108.800 0.269 0.000 4.144 352 G HA2 0.473 4.436 3.960 0.005 0.000 0.297 352 G HA3 0.473 4.436 3.960 0.005 0.000 0.297 352 G C 1.003 176.044 174.900 0.235 0.000 1.090 352 G CA 0.587 45.851 45.100 0.274 0.000 0.870 352 G HN 0.713 nan 8.290 nan 0.000 0.532 353 R N -1.119 119.517 120.500 0.227 0.000 2.246 353 R HA 0.205 4.548 4.340 0.005 0.000 0.199 353 R C 1.077 177.495 176.300 0.198 0.000 0.984 353 R CA 0.258 56.426 56.100 0.113 0.000 1.015 353 R CB 0.200 30.445 30.300 -0.091 0.000 0.930 353 R HN 0.436 nan 8.270 nan 0.000 0.475 354 Y N 0.924 121.325 120.300 0.168 0.000 2.781 354 Y HA 0.200 4.753 4.550 0.005 0.000 0.182 354 Y C 0.539 176.581 175.900 0.237 0.000 0.949 354 Y CA -0.437 57.753 58.100 0.149 0.000 1.525 354 Y CB 0.014 38.592 38.460 0.197 0.000 1.138 354 Y HN -0.377 nan 8.280 nan 0.000 0.454 355 V N 4.607 124.812 119.914 0.484 0.000 2.625 355 V HA -0.071 4.052 4.120 0.005 0.000 0.305 355 V C -0.333 176.001 176.094 0.401 0.000 1.055 355 V CA 0.316 62.829 62.300 0.355 0.000 1.209 355 V CB -0.155 31.904 31.823 0.393 0.000 0.877 355 V HN 0.367 nan 8.190 nan 0.000 0.489 356 Q N 3.750 123.698 119.800 0.246 0.000 2.301 356 Q HA 0.612 4.955 4.340 0.005 0.000 0.267 356 Q C -1.152 174.937 176.000 0.149 0.000 1.035 356 Q CA -0.508 55.485 55.803 0.316 0.000 0.856 356 Q CB 2.556 31.414 28.738 0.200 0.000 1.337 356 Q HN 0.584 nan 8.270 nan 0.000 0.450 357 F N 0.140 120.252 119.950 0.270 0.000 2.520 357 F HA 0.713 5.243 4.527 0.005 0.000 0.322 357 F C -0.165 175.734 175.800 0.165 0.000 1.103 357 F CA -0.700 57.412 58.000 0.186 0.000 0.926 357 F CB 2.168 41.224 39.000 0.094 0.000 1.154 357 F HN 0.574 nan 8.300 nan 0.000 0.453 358 A N 3.437 126.425 122.820 0.280 0.000 2.515 358 A HA 0.796 5.119 4.320 0.005 0.000 0.298 358 A C -1.530 176.158 177.584 0.173 0.000 1.059 358 A CA -0.640 51.512 52.037 0.192 0.000 0.698 358 A CB 1.324 20.392 19.000 0.114 0.000 1.289 358 A HN 0.570 nan 8.150 nan 0.000 0.404 359 I N 1.829 122.481 120.570 0.137 0.000 2.331 359 I HA 0.228 4.401 4.170 0.005 0.000 0.292 359 I C 0.663 176.827 176.117 0.080 0.000 0.998 359 I CA 0.042 61.408 61.300 0.110 0.000 1.267 359 I CB 1.168 39.225 38.000 0.095 0.000 1.386 359 I HN 0.836 nan 8.210 nan 0.000 0.476 360 E N 6.201 126.444 120.200 0.071 0.000 2.373 360 E HA 0.274 4.627 4.350 0.005 0.000 0.267 360 E C -1.060 175.564 176.600 0.041 0.000 1.032 360 E CA -0.504 55.926 56.400 0.049 0.000 0.889 360 E CB 1.000 30.725 29.700 0.042 0.000 0.984 360 E HN 0.418 nan 8.360 nan 0.000 0.425 361 L N 4.830 126.071 121.223 0.031 0.000 2.275 361 L HA 0.304 4.647 4.340 0.005 0.000 0.288 361 L C 0.452 177.333 176.870 0.019 0.000 1.046 361 L CA -0.722 54.133 54.840 0.025 0.000 0.805 361 L CB 0.942 43.014 42.059 0.022 0.000 1.193 361 L HN 0.339 nan 8.230 nan 0.000 0.426 362 K N 0.000 120.411 120.400 0.018 0.000 2.780 362 K HA 0.000 4.323 4.320 0.005 0.000 0.191 362 K CA 0.000 56.295 56.287 0.013 0.000 0.838 362 K CB 0.000 32.508 32.500 0.014 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543