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 3klt_1_A DATA FIRST_RESID 264 DATA SEQUENCE DLTAALRDVR QQYESVAAKN LQEAEEWYKS KFADLSEAAN RNNDALRQAK DATA SEQUENCE QESTEYRRQV QSLTCEVDAL K 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 264 D HA 0.000 nan 4.640 nan 0.000 0.000 264 D C 0.000 176.300 176.300 -0.000 0.000 0.000 264 D CA 0.000 54.000 54.000 0.000 0.000 0.000 264 D CB 0.000 40.800 40.800 0.001 0.000 0.000 265 L N 2.229 123.452 121.223 -0.002 0.000 2.012 265 L HA -0.145 4.195 4.340 0.000 0.000 0.210 265 L C 1.830 178.699 176.870 -0.002 0.000 1.073 265 L CA 1.699 56.537 54.840 -0.003 0.000 0.748 265 L CB -0.120 41.936 42.059 -0.004 0.000 0.891 265 L HN 0.502 nan 8.230 nan 0.000 0.431 266 T N -0.327 114.226 114.554 -0.002 0.000 2.684 266 T HA -0.209 4.141 4.350 0.000 0.000 0.267 266 T C 1.782 176.483 174.700 0.001 0.000 1.036 266 T CA 1.452 63.552 62.100 -0.001 0.000 1.148 266 T CB -0.234 68.633 68.868 -0.001 0.000 0.863 266 T HN 0.542 nan 8.240 nan 0.000 0.436 267 A N 0.941 123.762 122.820 0.002 0.000 1.930 267 A HA 0.235 4.555 4.320 0.000 0.000 0.217 267 A C 2.549 180.136 177.584 0.004 0.000 1.175 267 A CA 1.737 53.776 52.037 0.003 0.000 0.627 267 A CB -0.853 18.148 19.000 0.003 0.000 0.815 267 A HN 0.510 nan 8.150 nan 0.000 0.443 268 A N -0.351 122.470 122.820 0.003 0.000 1.897 268 A HA 0.089 4.409 4.320 0.000 0.000 0.215 268 A C 2.131 179.718 177.584 0.004 0.000 1.181 268 A CA 1.166 53.206 52.037 0.004 0.000 0.620 268 A CB -0.529 18.472 19.000 0.002 0.000 0.821 268 A HN 0.435 nan 8.150 nan 0.000 0.443 269 L N -0.848 120.376 121.223 0.001 0.000 2.012 269 L HA -0.226 4.114 4.340 0.000 0.000 0.210 269 L C 2.839 179.713 176.870 0.005 0.000 1.073 269 L CA 1.957 56.796 54.840 -0.001 0.000 0.748 269 L CB -0.421 41.635 42.059 -0.006 0.000 0.891 269 L HN 0.478 nan 8.230 nan 0.000 0.431 270 R N 0.031 120.536 120.500 0.008 0.000 2.081 270 R HA -0.227 4.113 4.340 0.000 0.000 0.235 270 R C 2.019 178.330 176.300 0.019 0.000 1.131 270 R CA 2.060 58.167 56.100 0.013 0.000 0.960 270 R CB -0.245 30.061 30.300 0.010 0.000 0.856 270 R HN 0.318 nan 8.270 nan 0.000 0.436 271 D N -0.255 120.155 120.400 0.017 0.000 2.087 271 D HA -0.147 4.493 4.640 0.000 0.000 0.192 271 D C 1.875 178.193 176.300 0.030 0.000 0.993 271 D CA 1.784 55.796 54.000 0.020 0.000 0.828 271 D CB -0.149 40.660 40.800 0.015 0.000 0.968 271 D HN 0.089 nan 8.370 nan 0.000 0.448 272 V N 0.456 120.387 119.914 0.028 0.000 2.332 272 V HA -0.251 3.869 4.120 0.000 0.000 0.248 272 V C 2.649 178.785 176.094 0.070 0.000 1.055 272 V CA 2.025 64.350 62.300 0.041 0.000 1.038 272 V CB -0.703 31.133 31.823 0.022 0.000 0.651 272 V HN 0.174 nan 8.190 nan 0.000 0.450 273 R N 0.548 121.080 120.500 0.054 0.000 2.117 273 R HA -0.208 4.132 4.340 0.000 0.000 0.243 273 R C 2.198 178.569 176.300 0.119 0.000 1.143 273 R CA 1.913 58.061 56.100 0.080 0.000 0.968 273 R CB -0.543 29.784 30.300 0.044 0.000 0.863 273 R HN 0.654 nan 8.270 nan 0.000 0.444 274 Q N -0.454 119.391 119.800 0.075 0.000 2.083 274 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 274 Q C 2.223 178.257 176.000 0.057 0.000 0.969 274 Q CA 1.638 57.476 55.803 0.058 0.000 0.838 274 Q CB -0.053 28.706 28.738 0.035 0.000 0.900 274 Q HN 0.523 nan 8.270 nan 0.000 0.436 275 Q N -0.332 119.507 119.800 0.064 0.000 2.124 275 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 275 Q C 1.801 177.842 176.000 0.070 0.000 0.977 275 Q CA 1.471 57.307 55.803 0.054 0.000 0.850 275 Q CB -0.246 28.525 28.738 0.054 0.000 0.901 275 Q HN 0.423 nan 8.270 nan 0.000 0.429 276 Y N 1.803 122.102 120.300 -0.001 0.000 2.163 276 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 276 Y C 1.786 177.687 175.900 0.000 0.000 1.136 276 Y CA 1.609 59.708 58.100 -0.001 0.000 1.147 276 Y CB 0.053 38.512 38.460 -0.001 0.000 0.987 276 Y HN 0.042 nan 8.280 nan 0.000 0.509 277 E N -0.739 119.433 120.200 -0.047 0.000 2.204 277 E HA -0.189 4.161 4.350 0.000 0.000 0.194 277 E C 2.358 178.876 176.600 -0.137 0.000 0.989 277 E CA 1.054 57.376 56.400 -0.129 0.000 0.824 277 E CB -0.200 29.510 29.700 0.017 0.000 0.756 277 E HN 0.429 nan 8.360 nan 0.000 0.477 278 S N 0.258 115.909 115.700 -0.081 0.000 2.345 278 S HA -0.128 4.342 4.470 0.000 0.000 0.220 278 S C 2.113 176.659 174.600 -0.091 0.000 1.031 278 S CA 1.264 59.426 58.200 -0.062 0.000 0.996 278 S CB -0.089 63.095 63.200 -0.027 0.000 0.882 278 S HN 0.086 nan 8.310 nan 0.000 0.445 279 V N 2.342 122.189 119.914 -0.113 0.000 2.379 279 V HA 0.033 4.153 4.120 0.000 0.000 0.245 279 V C 2.938 178.933 176.094 -0.165 0.000 1.044 279 V CA 1.431 63.666 62.300 -0.109 0.000 1.036 279 V CB -1.501 30.276 31.823 -0.076 0.000 0.664 279 V HN 0.600 nan 8.190 nan 0.000 0.453 280 A N 0.364 122.992 122.820 -0.320 0.000 1.986 280 A HA -0.200 4.120 4.320 0.000 0.000 0.220 280 A C 2.380 179.846 177.584 -0.195 0.000 1.171 280 A CA 2.388 54.207 52.037 -0.364 0.000 0.640 280 A CB -0.675 17.874 19.000 -0.752 0.000 0.811 280 A HN 0.594 nan 8.150 nan 0.000 0.451 281 A N -0.241 122.484 122.820 -0.158 0.000 1.898 281 A HA -0.070 4.250 4.320 0.000 0.000 0.214 281 A C 2.110 179.661 177.584 -0.056 0.000 1.183 281 A CA 1.781 53.766 52.037 -0.087 0.000 0.622 281 A CB -0.430 18.529 19.000 -0.069 0.000 0.824 281 A HN 0.593 nan 8.150 nan 0.000 0.444 282 K N -0.200 120.167 120.400 -0.056 0.000 1.991 282 K HA -0.239 4.081 4.320 0.000 0.000 0.212 282 K C 1.704 178.291 176.600 -0.023 0.000 1.049 282 K CA 1.886 58.153 56.287 -0.032 0.000 0.932 282 K CB -0.340 32.142 32.500 -0.032 0.000 0.717 282 K HN 0.356 nan 8.250 nan 0.000 0.441 283 N N 1.230 119.908 118.700 -0.037 0.000 2.104 283 N HA -0.185 4.555 4.740 0.000 0.000 0.190 283 N C 1.703 177.213 175.510 -0.000 0.000 1.024 283 N CA 1.040 54.076 53.050 -0.023 0.000 0.853 283 N CB -0.492 37.972 38.487 -0.037 0.000 1.008 283 N HN 0.210 nan 8.380 nan 0.000 0.424 284 L N 1.167 122.382 121.223 -0.013 0.000 2.349 284 L HA -0.121 4.219 4.340 0.000 0.000 0.220 284 L C 1.746 178.637 176.870 0.034 0.000 1.130 284 L CA 1.613 56.457 54.840 0.007 0.000 0.791 284 L CB -0.252 41.797 42.059 -0.016 0.000 0.918 284 L HN 0.119 nan 8.230 nan 0.000 0.444 285 Q N -0.734 119.084 119.800 0.030 0.000 2.304 285 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 285 Q C 2.017 178.062 176.000 0.075 0.000 0.936 285 Q CA 0.887 56.718 55.803 0.047 0.000 0.878 285 Q CB 0.030 28.785 28.738 0.028 0.000 0.983 285 Q HN 0.618 nan 8.270 nan 0.000 0.516 286 E N 0.723 120.960 120.200 0.061 0.000 2.333 286 E HA -0.091 4.259 4.350 0.000 0.000 0.198 286 E C 1.443 178.118 176.600 0.125 0.000 1.007 286 E CA 0.827 57.272 56.400 0.076 0.000 0.845 286 E CB 0.179 29.897 29.700 0.029 0.000 0.766 286 E HN 0.248 nan 8.360 nan 0.000 0.507 287 A N 0.700 123.607 122.820 0.145 0.000 1.993 287 A HA -0.033 4.287 4.320 0.000 0.000 0.207 287 A C 1.920 179.740 177.584 0.394 0.000 1.224 287 A CA 0.316 52.513 52.037 0.266 0.000 0.749 287 A CB -0.003 19.151 19.000 0.256 0.000 0.884 287 A HN 0.136 nan 8.150 nan 0.000 0.467 288 E N 0.354 120.695 120.200 0.235 0.000 2.153 288 E HA -0.207 4.143 4.350 0.000 0.000 0.194 288 E C 1.694 178.408 176.600 0.189 0.000 0.988 288 E CA 1.441 57.954 56.400 0.188 0.000 0.811 288 E CB -0.038 29.720 29.700 0.097 0.000 0.746 288 E HN 0.743 nan 8.360 nan 0.000 0.466 289 E N -0.586 119.721 120.200 0.179 0.000 2.086 289 E HA -0.135 4.215 4.350 0.000 0.000 0.190 289 E C 1.579 178.280 176.600 0.168 0.000 0.975 289 E CA 0.648 57.133 56.400 0.142 0.000 0.813 289 E CB -0.246 29.520 29.700 0.110 0.000 0.768 289 E HN 0.361 nan 8.360 nan 0.000 0.457 290 W N 0.888 122.202 121.300 0.024 0.000 2.332 290 W HA -0.260 4.400 4.660 0.000 0.000 0.321 290 W C 1.746 178.237 176.519 -0.047 0.000 1.219 290 W CA 1.638 58.952 57.345 -0.052 0.000 1.277 290 W CB -0.413 28.959 29.460 -0.146 0.000 1.161 290 W HN 0.068 nan 8.180 nan 0.000 0.476 291 Y N 0.599 121.150 120.300 0.418 0.000 2.384 291 Y HA -0.190 4.361 4.550 0.000 0.000 0.289 291 Y C 2.273 178.225 175.900 0.087 0.000 1.152 291 Y CA 1.908 60.169 58.100 0.267 0.000 1.258 291 Y CB -0.533 38.079 38.460 0.254 0.000 0.979 291 Y HN 0.001 nan 8.280 nan 0.000 0.549 292 K N -0.822 119.691 120.400 0.189 0.000 2.211 292 K HA -0.054 4.266 4.320 0.000 0.000 0.201 292 K C 2.272 178.908 176.600 0.061 0.000 1.052 292 K CA 1.041 57.404 56.287 0.126 0.000 0.973 292 K CB -0.007 32.550 32.500 0.096 0.000 0.766 292 K HN 0.273 nan 8.250 nan 0.000 0.466 293 S N 0.601 116.265 115.700 -0.060 0.000 2.436 293 S HA -0.021 4.449 4.470 0.000 0.000 0.228 293 S C 1.773 176.246 174.600 -0.213 0.000 1.014 293 S CA 0.815 58.931 58.200 -0.140 0.000 0.950 293 S CB 0.078 63.153 63.200 -0.208 0.000 0.784 293 S HN -0.006 nan 8.310 nan 0.000 0.504 294 K N 1.183 121.401 120.400 -0.303 0.000 2.098 294 K HA 0.318 4.638 4.320 0.000 0.000 0.203 294 K C 1.477 178.023 176.600 -0.089 0.000 1.051 294 K CA 0.539 56.635 56.287 -0.318 0.000 0.957 294 K CB -1.069 31.093 32.500 -0.562 0.000 0.738 294 K HN 0.461 nan 8.250 nan 0.000 0.447 295 F N 0.956 120.851 119.950 -0.092 0.000 2.408 295 F HA -0.130 4.397 4.527 0.000 0.000 0.300 295 F C 1.581 177.355 175.800 -0.044 0.000 1.090 295 F CA 0.937 58.918 58.000 -0.031 0.000 1.427 295 F CB -0.051 38.956 39.000 0.013 0.000 1.070 295 F HN 0.007 nan 8.300 nan 0.000 0.549 296 A N 0.079 122.860 122.820 -0.065 0.000 1.855 296 A HA -0.092 4.228 4.320 0.000 0.000 0.213 296 A C 1.980 179.457 177.584 -0.178 0.000 1.195 296 A CA 1.490 53.453 52.037 -0.123 0.000 0.610 296 A CB -0.875 18.097 19.000 -0.047 0.000 0.837 296 A HN 0.356 nan 8.150 nan 0.000 0.444 297 D N 0.646 120.952 120.400 -0.158 0.000 2.116 297 D HA -0.167 4.474 4.640 0.000 0.000 0.193 297 D C 1.908 178.114 176.300 -0.156 0.000 0.998 297 D CA 1.343 55.257 54.000 -0.143 0.000 0.836 297 D CB -0.490 40.226 40.800 -0.140 0.000 0.951 297 D HN 0.473 nan 8.370 nan 0.000 0.449 298 L N 0.165 121.271 121.223 -0.194 0.000 2.093 298 L HA -0.096 4.244 4.340 0.000 0.000 0.208 298 L C 2.518 179.232 176.870 -0.260 0.000 1.085 298 L CA 0.885 55.606 54.840 -0.199 0.000 0.755 298 L CB -0.469 41.475 42.059 -0.192 0.000 0.904 298 L HN -0.021 nan 8.230 nan 0.000 0.435 299 S N 0.008 115.473 115.700 -0.392 0.000 2.406 299 S HA -0.178 4.292 4.470 0.000 0.000 0.228 299 S C 1.893 176.370 174.600 -0.204 0.000 1.020 299 S CA 1.420 59.389 58.200 -0.385 0.000 0.965 299 S CB -0.048 62.829 63.200 -0.539 0.000 0.798 299 S HN 0.660 nan 8.310 nan 0.000 0.488 300 E N 0.593 120.695 120.200 -0.164 0.000 2.112 300 E HA 0.096 4.446 4.350 0.000 0.000 0.190 300 E C 2.111 178.658 176.600 -0.088 0.000 0.979 300 E CA 0.885 57.222 56.400 -0.105 0.000 0.814 300 E CB -0.521 29.127 29.700 -0.087 0.000 0.762 300 E HN 0.468 nan 8.360 nan 0.000 0.460 301 A N 1.877 124.639 122.820 -0.097 0.000 1.898 301 A HA 0.033 4.353 4.320 0.000 0.000 0.216 301 A C 2.526 180.070 177.584 -0.068 0.000 1.181 301 A CA 1.688 53.681 52.037 -0.074 0.000 0.620 301 A CB -0.816 18.140 19.000 -0.073 0.000 0.819 301 A HN 0.412 nan 8.150 nan 0.000 0.442 302 A N 0.133 122.902 122.820 -0.085 0.000 1.972 302 A HA -0.180 4.140 4.320 0.000 0.000 0.219 302 A C 1.874 179.425 177.584 -0.055 0.000 1.169 302 A CA 1.886 53.881 52.037 -0.070 0.000 0.635 302 A CB -0.585 18.363 19.000 -0.087 0.000 0.810 302 A HN 0.544 nan 8.150 nan 0.000 0.446 303 N N -0.209 118.454 118.700 -0.061 0.000 2.171 303 N HA -0.072 4.668 4.740 0.000 0.000 0.184 303 N C 1.820 177.308 175.510 -0.035 0.000 1.021 303 N CA 1.236 54.259 53.050 -0.046 0.000 0.854 303 N CB -0.378 38.080 38.487 -0.048 0.000 0.994 303 N HN 0.513 nan 8.380 nan 0.000 0.426 304 R N 0.430 120.907 120.500 -0.038 0.000 2.081 304 R HA -0.013 4.327 4.340 0.000 0.000 0.235 304 R C 1.719 178.004 176.300 -0.025 0.000 1.131 304 R CA 0.891 56.973 56.100 -0.029 0.000 0.960 304 R CB -0.285 29.996 30.300 -0.031 0.000 0.856 304 R HN 0.227 nan 8.270 nan 0.000 0.436 305 N N 1.194 119.877 118.700 -0.028 0.000 2.025 305 N HA -0.158 4.582 4.740 0.000 0.000 0.194 305 N C 1.323 176.822 175.510 -0.018 0.000 1.044 305 N CA 1.449 54.485 53.050 -0.022 0.000 0.851 305 N CB -0.431 38.041 38.487 -0.025 0.000 1.036 305 N HN 0.097 nan 8.380 nan 0.000 0.422 306 N N 0.930 119.618 118.700 -0.020 0.000 2.334 306 N HA -0.158 4.582 4.740 0.000 0.000 0.187 306 N C 1.090 176.592 175.510 -0.013 0.000 1.016 306 N CA 0.885 53.925 53.050 -0.016 0.000 0.879 306 N CB -0.477 38.000 38.487 -0.017 0.000 0.965 306 N HN 0.472 nan 8.380 nan 0.000 0.438 307 D N 0.221 120.612 120.400 -0.015 0.000 2.110 307 D HA 0.071 4.711 4.640 0.000 0.000 0.202 307 D C 1.781 178.075 176.300 -0.011 0.000 0.975 307 D CA 1.270 55.261 54.000 -0.014 0.000 0.839 307 D CB -0.295 40.496 40.800 -0.016 0.000 0.996 307 D HN 0.115 nan 8.370 nan 0.000 0.464 308 A N 0.260 123.074 122.820 -0.010 0.000 1.948 308 A HA -0.161 4.159 4.320 0.000 0.000 0.220 308 A C 2.234 179.816 177.584 -0.003 0.000 1.177 308 A CA 1.618 53.651 52.037 -0.006 0.000 0.636 308 A CB -0.935 18.062 19.000 -0.006 0.000 0.815 308 A HN 0.404 nan 8.150 nan 0.000 0.449 309 L N -0.451 120.769 121.223 -0.004 0.000 2.005 309 L HA -0.042 4.298 4.340 0.000 0.000 0.207 309 L C 2.451 179.320 176.870 -0.002 0.000 1.072 309 L CA 2.261 57.100 54.840 -0.001 0.000 0.744 309 L CB -0.548 41.510 42.059 -0.002 0.000 0.895 309 L HN 0.454 nan 8.230 nan 0.000 0.433 310 R N -1.231 119.266 120.500 -0.005 0.000 2.249 310 R HA -0.178 4.162 4.340 0.000 0.000 0.230 310 R C 2.155 178.449 176.300 -0.009 0.000 1.121 310 R CA 1.189 57.285 56.100 -0.007 0.000 0.997 310 R CB -0.091 30.203 30.300 -0.009 0.000 0.867 310 R HN 0.508 nan 8.270 nan 0.000 0.465 311 Q N -0.546 119.250 119.800 -0.008 0.000 2.226 311 Q HA 0.050 4.390 4.340 0.000 0.000 0.199 311 Q C 1.715 177.713 176.000 -0.004 0.000 0.945 311 Q CA 1.178 56.975 55.803 -0.010 0.000 0.861 311 Q CB 0.260 28.993 28.738 -0.008 0.000 0.953 311 Q HN 0.391 nan 8.270 nan 0.000 0.490 312 A N 1.235 124.059 122.820 0.006 0.000 1.968 312 A HA -0.102 4.218 4.320 0.000 0.000 0.217 312 A C 1.991 179.586 177.584 0.020 0.000 1.169 312 A CA 0.991 53.040 52.037 0.020 0.000 0.638 312 A CB -0.145 18.868 19.000 0.021 0.000 0.812 312 A HN 0.118 nan 8.150 nan 0.000 0.446 313 K N 0.033 120.439 120.400 0.009 0.000 2.057 313 K HA -0.117 4.203 4.320 0.000 0.000 0.206 313 K C 2.050 178.650 176.600 -0.001 0.000 1.050 313 K CA 1.603 57.894 56.287 0.007 0.000 0.935 313 K CB -0.488 32.014 32.500 0.002 0.000 0.715 313 K HN 0.679 nan 8.250 nan 0.000 0.439 314 Q N 0.548 120.339 119.800 -0.014 0.000 2.167 314 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 314 Q C 1.936 177.900 176.000 -0.059 0.000 0.970 314 Q CA 1.037 56.821 55.803 -0.033 0.000 0.855 314 Q CB 0.071 28.787 28.738 -0.037 0.000 0.911 314 Q HN 0.383 nan 8.270 nan 0.000 0.438 315 E N 0.003 120.173 120.200 -0.050 0.000 2.072 315 E HA -0.146 4.204 4.350 0.000 0.000 0.191 315 E C 2.030 178.629 176.600 -0.001 0.000 0.985 315 E CA 0.950 57.298 56.400 -0.086 0.000 0.801 315 E CB -0.072 29.635 29.700 0.011 0.000 0.750 315 E HN 0.115 nan 8.360 nan 0.000 0.452 316 S N 0.141 115.874 115.700 0.054 0.000 2.419 316 S HA -0.134 4.336 4.470 0.000 0.000 0.233 316 S C 2.062 176.697 174.600 0.058 0.000 1.016 316 S CA 1.810 60.061 58.200 0.085 0.000 0.974 316 S CB -0.190 63.042 63.200 0.054 0.000 0.786 316 S HN 0.460 nan 8.310 nan 0.000 0.492 317 T N -2.157 112.405 114.554 0.012 0.000 3.044 317 T HA 0.285 4.635 4.350 0.000 0.000 0.250 317 T C 1.436 176.119 174.700 -0.028 0.000 1.081 317 T CA 0.472 62.572 62.100 0.000 0.000 1.040 317 T CB 0.064 68.928 68.868 -0.008 0.000 0.962 317 T HN 0.485 nan 8.240 nan 0.000 0.506 318 E N -0.190 119.958 120.200 -0.088 0.000 2.086 318 E HA -0.036 4.314 4.350 0.000 0.000 0.190 318 E C 1.210 177.709 176.600 -0.167 0.000 0.975 318 E CA 0.581 56.875 56.400 -0.176 0.000 0.813 318 E CB -0.037 29.475 29.700 -0.314 0.000 0.768 318 E HN 0.586 nan 8.360 nan 0.000 0.457 319 Y N 0.519 120.818 120.300 -0.002 0.000 2.457 319 Y HA 0.054 4.604 4.550 0.000 0.000 0.292 319 Y C 2.345 178.244 175.900 -0.002 0.000 1.125 319 Y CA 0.797 58.896 58.100 -0.002 0.000 1.254 319 Y CB -0.216 38.243 38.460 -0.002 0.000 1.012 319 Y HN -0.003 nan 8.280 nan 0.000 0.555 320 R N 0.667 121.245 120.500 0.130 0.000 2.081 320 R HA -0.135 4.205 4.340 0.000 0.000 0.235 320 R C 2.127 178.458 176.300 0.051 0.000 1.131 320 R CA 1.499 57.645 56.100 0.076 0.000 0.960 320 R CB -0.021 30.308 30.300 0.049 0.000 0.856 320 R HN 0.242 nan 8.270 nan 0.000 0.436 321 R N -0.155 120.365 120.500 0.033 0.000 2.115 321 R HA -0.112 4.228 4.340 0.000 0.000 0.226 321 R C 2.374 178.691 176.300 0.029 0.000 1.100 321 R CA 1.254 57.366 56.100 0.020 0.000 0.980 321 R CB -0.252 30.049 30.300 0.002 0.000 0.875 321 R HN 0.406 nan 8.270 nan 0.000 0.445 322 Q N 0.869 120.698 119.800 0.048 0.000 2.096 322 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 322 Q C 2.059 178.090 176.000 0.053 0.000 0.982 322 Q CA 1.502 57.341 55.803 0.060 0.000 0.850 322 Q CB 0.093 28.899 28.738 0.113 0.000 0.901 322 Q HN 0.151 nan 8.270 nan 0.000 0.422 323 V N 0.810 120.758 119.914 0.057 0.000 2.392 323 V HA -0.286 3.834 4.120 0.000 0.000 0.249 323 V C 2.222 178.332 176.094 0.026 0.000 1.059 323 V CA 2.148 64.471 62.300 0.038 0.000 1.051 323 V CB -0.563 31.282 31.823 0.036 0.000 0.658 323 V HN 0.480 nan 8.190 nan 0.000 0.455 324 Q N -0.939 118.876 119.800 0.025 0.000 2.500 324 Q HA -0.118 4.222 4.340 0.000 0.000 0.213 324 Q C 2.020 178.029 176.000 0.014 0.000 0.974 324 Q CA 1.321 57.134 55.803 0.017 0.000 0.918 324 Q CB 0.142 28.889 28.738 0.015 0.000 0.980 324 Q HN 0.667 nan 8.270 nan 0.000 0.505 325 S N -0.723 114.988 115.700 0.017 0.000 2.591 325 S HA 0.122 4.592 4.470 0.000 0.000 0.235 325 S C 1.624 176.232 174.600 0.013 0.000 1.074 325 S CA -0.206 58.002 58.200 0.014 0.000 0.925 325 S CB 0.091 63.300 63.200 0.014 0.000 0.818 325 S HN 0.300 nan 8.310 nan 0.000 0.535 326 L N 1.756 122.989 121.223 0.017 0.000 2.079 326 L HA -0.147 4.193 4.340 0.000 0.000 0.210 326 L C 2.506 179.382 176.870 0.010 0.000 1.081 326 L CA 1.229 56.077 54.840 0.014 0.000 0.752 326 L CB -1.138 40.931 42.059 0.017 0.000 0.896 326 L HN 0.334 nan 8.230 nan 0.000 0.433 327 T N -1.234 113.327 114.554 0.011 0.000 2.708 327 T HA -0.264 4.086 4.350 0.000 0.000 0.266 327 T C 1.973 176.677 174.700 0.007 0.000 1.037 327 T CA 1.574 63.679 62.100 0.008 0.000 1.146 327 T CB -0.600 68.273 68.868 0.008 0.000 0.865 327 T HN 0.502 nan 8.240 nan 0.000 0.435 328 C N 1.807 121.111 119.300 0.007 0.000 2.419 328 C HA -0.034 4.426 4.460 0.000 0.000 0.283 328 C C 2.524 177.518 174.990 0.005 0.000 1.373 328 C CA 0.676 59.698 59.018 0.006 0.000 1.781 328 C CB -1.115 26.629 27.740 0.006 0.000 1.886 328 C HN 0.384 nan 8.230 nan 0.000 0.520 329 E N -0.084 120.119 120.200 0.006 0.000 2.127 329 E HA 0.010 4.360 4.350 0.000 0.000 0.191 329 E C 2.379 178.981 176.600 0.005 0.000 0.964 329 E CA 0.807 57.210 56.400 0.005 0.000 0.832 329 E CB -0.478 29.226 29.700 0.006 0.000 0.790 329 E HN 0.527 nan 8.360 nan 0.000 0.465 330 V N 2.520 122.436 119.914 0.005 0.000 2.343 330 V HA -0.233 3.887 4.120 0.000 0.000 0.247 330 V C 1.715 177.811 176.094 0.003 0.000 1.051 330 V CA 2.001 64.303 62.300 0.004 0.000 1.036 330 V CB -0.429 31.396 31.823 0.004 0.000 0.654 330 V HN 0.103 nan 8.190 nan 0.000 0.451 331 D N 0.736 121.138 120.400 0.003 0.000 2.097 331 D HA -0.055 4.585 4.640 0.000 0.000 0.197 331 D C 2.065 178.366 176.300 0.002 0.000 0.984 331 D CA 1.587 55.589 54.000 0.003 0.000 0.826 331 D CB -0.411 40.391 40.800 0.003 0.000 0.973 331 D HN 0.439 nan 8.370 nan 0.000 0.460 332 A N -0.236 122.586 122.820 0.003 0.000 2.239 332 A HA 0.016 4.336 4.320 0.000 0.000 0.209 332 A C 1.597 179.182 177.584 0.002 0.000 1.171 332 A CA 0.504 52.543 52.037 0.002 0.000 0.768 332 A CB -0.190 18.811 19.000 0.003 0.000 0.790 332 A HN 0.191 nan 8.150 nan 0.000 0.478 333 L N -2.308 118.916 121.223 0.002 0.000 3.086 333 L HA 0.453 4.793 4.340 0.000 0.000 0.274 333 L C 0.070 176.941 176.870 0.002 0.000 1.184 333 L CA 0.518 55.360 54.840 0.002 0.000 1.002 333 L CB 0.068 42.128 42.059 0.002 0.000 1.383 333 L HN 0.187 nan 8.230 nan 0.000 0.582 334 K N 0.000 120.401 120.400 0.002 0.000 0.000 334 K HA 0.000 4.320 4.320 0.000 0.000 0.000 334 K CA 0.000 56.288 56.287 0.001 0.000 0.000 334 K CB 0.000 32.501 32.500 0.001 0.000 0.000 334 K HN 0.000 nan 8.250 nan 0.000 0.000