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 1h8a_1_B DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAVRK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQL 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 268 D HA 0.000 nan 4.640 nan 0.000 0.175 268 D C 0.000 176.078 176.300 -0.371 0.000 2.045 268 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 268 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 269 K N 1.259 121.426 120.400 -0.389 0.000 2.440 269 K HA 0.265 4.585 4.320 0.000 0.000 0.206 269 K C 0.376 176.627 176.600 -0.581 0.000 1.025 269 K CA 0.176 55.903 56.287 -0.934 0.000 1.135 269 K CB 0.223 32.366 32.500 -0.595 0.000 0.856 269 K HN 0.349 nan 8.250 nan 0.000 0.502 270 H N -2.607 116.358 119.070 -0.175 0.000 3.622 270 H HA 0.179 4.735 4.556 -0.000 0.000 0.259 270 H C 0.512 175.877 175.328 0.061 0.000 1.145 270 H CA 0.065 56.114 56.048 0.002 0.000 1.178 270 H CB 0.529 30.279 29.762 -0.019 0.000 1.542 270 H HN 0.066 nan 8.280 nan 0.000 0.586 271 S N 0.166 115.960 115.700 0.156 0.000 2.641 271 S HA -0.042 4.428 4.470 0.000 0.000 0.251 271 S C 0.881 175.564 174.600 0.138 0.000 1.332 271 S CA 0.178 58.454 58.200 0.127 0.000 0.968 271 S CB 0.737 63.997 63.200 0.099 0.000 0.987 271 S HN 0.132 nan 8.310 nan 0.000 0.587 272 D N -0.353 120.104 120.400 0.095 0.000 2.301 272 D HA 0.081 4.721 4.640 0.000 0.000 0.206 272 D C 1.870 178.210 176.300 0.066 0.000 0.979 272 D CA 0.386 54.428 54.000 0.071 0.000 0.874 272 D CB -0.302 40.525 40.800 0.045 0.000 0.968 272 D HN 0.591 nan 8.370 nan 0.000 0.510 273 E N 0.095 120.342 120.200 0.078 0.000 2.085 273 E HA -0.205 4.145 4.350 0.000 0.000 0.194 273 E C 1.884 178.538 176.600 0.091 0.000 0.994 273 E CA 0.780 57.221 56.400 0.069 0.000 0.801 273 E CB -0.186 29.557 29.700 0.071 0.000 0.743 273 E HN 0.368 nan 8.360 nan 0.000 0.453 274 Y N 1.439 121.740 120.300 0.001 0.000 2.200 274 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 274 Y C 2.205 178.094 175.900 -0.018 0.000 1.137 274 Y CA 1.868 59.963 58.100 -0.009 0.000 1.163 274 Y CB -0.050 38.404 38.460 -0.011 0.000 0.988 274 Y HN -0.081 nan 8.280 nan 0.000 0.518 275 K N 0.031 120.414 120.400 -0.027 0.000 2.103 275 K HA -0.161 4.159 4.320 0.000 0.000 0.207 275 K C 2.012 178.522 176.600 -0.150 0.000 1.048 275 K CA 1.941 58.149 56.287 -0.132 0.000 0.930 275 K CB -0.259 32.235 32.500 -0.011 0.000 0.716 275 K HN 0.395 nan 8.250 nan 0.000 0.444 276 I N 0.219 120.737 120.570 -0.086 0.000 2.353 276 I HA -0.214 3.956 4.170 0.000 0.000 0.248 276 I C 2.616 178.676 176.117 -0.095 0.000 1.119 276 I CA 0.819 62.077 61.300 -0.069 0.000 1.417 276 I CB -0.149 37.833 38.000 -0.030 0.000 1.078 276 I HN 0.125 nan 8.210 nan 0.000 0.421 277 R N 0.745 121.176 120.500 -0.115 0.000 2.081 277 R HA -0.138 4.202 4.340 0.000 0.000 0.235 277 R C 2.540 178.739 176.300 -0.168 0.000 1.131 277 R CA 1.196 57.228 56.100 -0.113 0.000 0.960 277 R CB 0.013 30.264 30.300 -0.082 0.000 0.856 277 R HN 0.152 nan 8.270 nan 0.000 0.436 278 R N 0.715 121.035 120.500 -0.300 0.000 2.070 278 R HA -0.162 4.178 4.340 0.000 0.000 0.233 278 R C 2.126 178.324 176.300 -0.170 0.000 1.137 278 R CA 1.774 57.697 56.100 -0.296 0.000 0.945 278 R CB -0.829 29.187 30.300 -0.473 0.000 0.845 278 R HN 0.312 nan 8.270 nan 0.000 0.430 279 E N 0.977 121.088 120.200 -0.148 0.000 2.097 279 E HA -0.202 4.148 4.350 0.000 0.000 0.196 279 E C 2.016 178.574 176.600 -0.071 0.000 1.000 279 E CA 1.644 57.989 56.400 -0.093 0.000 0.804 279 E CB -0.109 29.547 29.700 -0.074 0.000 0.740 279 E HN 0.198 nan 8.360 nan 0.000 0.454 280 R N -0.049 120.409 120.500 -0.070 0.000 2.096 280 R HA -0.083 4.257 4.340 0.000 0.000 0.235 280 R C 2.425 178.696 176.300 -0.048 0.000 1.127 280 R CA 1.479 57.548 56.100 -0.051 0.000 0.968 280 R CB -0.399 29.874 30.300 -0.045 0.000 0.861 280 R HN 0.352 nan 8.270 nan 0.000 0.440 281 N N 0.417 119.082 118.700 -0.059 0.000 2.300 281 N HA -0.109 4.631 4.740 0.000 0.000 0.179 281 N C 0.915 176.398 175.510 -0.045 0.000 1.016 281 N CA 0.777 53.798 53.050 -0.048 0.000 0.876 281 N CB 0.058 38.514 38.487 -0.052 0.000 0.979 281 N HN 0.163 nan 8.380 nan 0.000 0.432 282 N N 1.179 119.846 118.700 -0.054 0.000 2.289 282 N HA -0.044 4.696 4.740 0.000 0.000 0.184 282 N C 1.774 177.263 175.510 -0.034 0.000 1.016 282 N CA 0.570 53.593 53.050 -0.045 0.000 0.872 282 N CB -0.073 38.382 38.487 -0.053 0.000 0.973 282 N HN 0.427 nan 8.380 nan 0.000 0.433 283 I N 0.482 121.032 120.570 -0.034 0.000 2.333 283 I HA -0.095 4.075 4.170 0.000 0.000 0.246 283 I C 2.201 178.304 176.117 -0.023 0.000 1.106 283 I CA 0.539 61.823 61.300 -0.027 0.000 1.411 283 I CB -0.212 37.773 38.000 -0.026 0.000 1.082 283 I HN 0.015 nan 8.210 nan 0.000 0.420 284 A N 0.468 123.274 122.820 -0.024 0.000 1.972 284 A HA -0.140 4.180 4.320 0.000 0.000 0.219 284 A C 2.412 179.984 177.584 -0.019 0.000 1.169 284 A CA 1.589 53.614 52.037 -0.020 0.000 0.635 284 A CB -0.822 18.166 19.000 -0.020 0.000 0.810 284 A HN 0.244 nan 8.150 nan 0.000 0.446 285 V N -0.086 119.815 119.914 -0.021 0.000 2.323 285 V HA -0.224 3.896 4.120 0.000 0.000 0.244 285 V C 2.610 178.694 176.094 -0.017 0.000 1.041 285 V CA 2.039 64.328 62.300 -0.018 0.000 1.025 285 V CB -0.749 31.062 31.823 -0.020 0.000 0.656 285 V HN 0.521 nan 8.190 nan 0.000 0.451 286 R N 0.108 120.597 120.500 -0.018 0.000 2.105 286 R HA -0.209 4.131 4.340 0.000 0.000 0.239 286 R C 2.412 178.704 176.300 -0.015 0.000 1.135 286 R CA 1.691 57.781 56.100 -0.016 0.000 0.967 286 R CB -0.356 29.934 30.300 -0.016 0.000 0.861 286 R HN 0.480 nan 8.270 nan 0.000 0.442 287 K N 0.342 120.733 120.400 -0.015 0.000 2.025 287 K HA -0.109 4.211 4.320 0.000 0.000 0.207 287 K C 2.242 178.834 176.600 -0.013 0.000 1.049 287 K CA 1.623 57.902 56.287 -0.014 0.000 0.933 287 K CB -0.126 32.366 32.500 -0.014 0.000 0.714 287 K HN -0.018 nan 8.250 nan 0.000 0.438 288 S N 0.371 116.063 115.700 -0.014 0.000 2.382 288 S HA -0.079 4.391 4.470 0.000 0.000 0.228 288 S C 1.881 176.473 174.600 -0.013 0.000 1.027 288 S CA 1.042 59.235 58.200 -0.013 0.000 0.991 288 S CB -0.095 63.097 63.200 -0.012 0.000 0.823 288 S HN 0.355 nan 8.310 nan 0.000 0.469 289 R N 0.358 120.850 120.500 -0.014 0.000 2.193 289 R HA 0.069 4.409 4.340 0.000 0.000 0.213 289 R C 1.614 177.905 176.300 -0.015 0.000 1.055 289 R CA 1.078 57.170 56.100 -0.014 0.000 0.995 289 R CB -0.142 30.150 30.300 -0.013 0.000 0.893 289 R HN 0.411 nan 8.270 nan 0.000 0.459 290 D N 0.842 121.233 120.400 -0.015 0.000 2.149 290 D HA -0.101 4.539 4.640 0.000 0.000 0.201 290 D C 1.546 177.835 176.300 -0.018 0.000 0.972 290 D CA 1.148 55.138 54.000 -0.016 0.000 0.835 290 D CB 0.137 40.928 40.800 -0.014 0.000 0.966 290 D HN 0.141 nan 8.370 nan 0.000 0.476 291 K N 0.793 121.183 120.400 -0.017 0.000 2.009 291 K HA -0.092 4.228 4.320 0.000 0.000 0.210 291 K C 2.174 178.761 176.600 -0.021 0.000 1.049 291 K CA 1.260 57.536 56.287 -0.018 0.000 0.929 291 K CB -0.114 32.377 32.500 -0.015 0.000 0.714 291 K HN -0.008 nan 8.250 nan 0.000 0.440 292 A N 1.779 124.588 122.820 -0.019 0.000 1.908 292 A HA -0.215 4.105 4.320 0.000 0.000 0.218 292 A C 1.879 179.448 177.584 -0.026 0.000 1.181 292 A CA 1.681 53.706 52.037 -0.021 0.000 0.627 292 A CB -0.337 18.653 19.000 -0.017 0.000 0.818 292 A HN 0.222 nan 8.150 nan 0.000 0.445 293 K N -1.639 118.745 120.400 -0.026 0.000 2.211 293 K HA -0.086 4.234 4.320 0.000 0.000 0.203 293 K C 1.982 178.554 176.600 -0.046 0.000 1.050 293 K CA 1.426 57.694 56.287 -0.032 0.000 0.945 293 K CB -0.204 32.281 32.500 -0.026 0.000 0.732 293 K HN 0.460 nan 8.250 nan 0.000 0.451 294 M N 1.299 120.874 119.600 -0.043 0.000 2.099 294 M HA -0.103 4.377 4.480 0.000 0.000 0.262 294 M C 1.726 177.985 176.300 -0.068 0.000 1.067 294 M CA 1.615 56.881 55.300 -0.056 0.000 1.124 294 M CB -0.077 32.499 32.600 -0.039 0.000 1.353 294 M HN -0.075 nan 8.290 nan 0.000 0.410 295 R N -0.185 120.285 120.500 -0.049 0.000 2.117 295 R HA -0.160 4.181 4.340 0.000 0.000 0.243 295 R C 1.654 177.919 176.300 -0.058 0.000 1.143 295 R CA 1.573 57.646 56.100 -0.046 0.000 0.968 295 R CB -0.839 29.443 30.300 -0.031 0.000 0.863 295 R HN 0.477 nan 8.270 nan 0.000 0.444 296 N N 0.585 119.250 118.700 -0.059 0.000 2.354 296 N HA -0.094 4.646 4.740 0.000 0.000 0.179 296 N C 1.613 177.063 175.510 -0.100 0.000 1.021 296 N CA 0.562 53.576 53.050 -0.061 0.000 0.887 296 N CB -0.141 38.320 38.487 -0.044 0.000 0.974 296 N HN 0.094 nan 8.380 nan 0.000 0.437 297 L N 2.074 123.211 121.223 -0.143 0.000 2.027 297 L HA -0.103 4.237 4.340 0.000 0.000 0.206 297 L C 2.104 178.704 176.870 -0.450 0.000 1.074 297 L CA 1.679 56.357 54.840 -0.269 0.000 0.745 297 L CB -0.698 41.206 42.059 -0.260 0.000 0.898 297 L HN 0.281 nan 8.230 nan 0.000 0.433 298 E N -2.290 117.728 120.200 -0.304 0.000 2.204 298 E HA -0.183 4.167 4.350 0.000 0.000 0.194 298 E C 1.703 178.245 176.600 -0.097 0.000 0.989 298 E CA 1.517 57.784 56.400 -0.221 0.000 0.824 298 E CB -0.747 28.898 29.700 -0.092 0.000 0.756 298 E HN 0.413 nan 8.360 nan 0.000 0.477 299 T N 1.157 115.662 114.554 -0.081 0.000 2.867 299 T HA -0.121 4.229 4.350 0.000 0.000 0.268 299 T C 1.726 176.419 174.700 -0.011 0.000 1.057 299 T CA 1.477 63.558 62.100 -0.032 0.000 1.136 299 T CB -0.077 68.773 68.868 -0.029 0.000 0.874 299 T HN 0.294 nan 8.240 nan 0.000 0.466 300 Q N -0.283 119.498 119.800 -0.032 0.000 2.187 300 Q HA -0.006 4.334 4.340 0.000 0.000 0.199 300 Q C 1.971 178.052 176.000 0.135 0.000 0.957 300 Q CA 0.929 56.751 55.803 0.031 0.000 0.857 300 Q CB -0.102 28.651 28.738 0.025 0.000 0.929 300 Q HN 0.722 nan 8.270 nan 0.000 0.453 301 H N 0.010 119.079 119.070 -0.001 0.000 2.395 301 H HA -0.056 4.500 4.556 0.000 0.000 0.299 301 H C 1.962 177.289 175.328 -0.001 0.000 1.070 301 H CA 0.620 56.668 56.048 -0.001 0.000 1.356 301 H CB 0.341 30.102 29.762 -0.001 0.000 1.401 301 H HN -0.046 nan 8.280 nan 0.000 0.524 302 K N 0.996 121.471 120.400 0.126 0.000 2.063 302 K HA -0.124 4.196 4.320 0.000 0.000 0.208 302 K C 2.078 178.707 176.600 0.048 0.000 1.048 302 K CA 1.003 57.329 56.287 0.065 0.000 0.928 302 K CB -0.519 32.004 32.500 0.038 0.000 0.713 302 K HN 0.031 nan 8.250 nan 0.000 0.442 303 V N 0.872 120.815 119.914 0.048 0.000 2.343 303 V HA -0.243 3.877 4.120 0.000 0.000 0.247 303 V C 2.248 178.360 176.094 0.031 0.000 1.051 303 V CA 1.798 64.118 62.300 0.034 0.000 1.036 303 V CB -0.398 31.444 31.823 0.031 0.000 0.654 303 V HN 0.293 nan 8.190 nan 0.000 0.451 304 L N -0.245 121.002 121.223 0.041 0.000 2.083 304 L HA -0.196 4.144 4.340 0.000 0.000 0.209 304 L C 2.577 179.451 176.870 0.008 0.000 1.083 304 L CA 1.915 56.766 54.840 0.019 0.000 0.752 304 L CB -0.523 41.539 42.059 0.005 0.000 0.899 304 L HN 0.473 nan 8.230 nan 0.000 0.433 305 E N 0.841 121.050 120.200 0.016 0.000 2.017 305 E HA -0.224 4.126 4.350 0.000 0.000 0.193 305 E C 2.380 178.985 176.600 0.008 0.000 0.997 305 E CA 1.194 57.599 56.400 0.009 0.000 0.804 305 E CB -0.091 29.621 29.700 0.019 0.000 0.757 305 E HN 0.411 nan 8.360 nan 0.000 0.448 306 L N 0.634 121.865 121.223 0.013 0.000 2.079 306 L HA -0.187 4.153 4.340 0.000 0.000 0.210 306 L C 2.677 179.551 176.870 0.007 0.000 1.081 306 L CA 1.673 56.519 54.840 0.010 0.000 0.752 306 L CB -0.625 41.441 42.059 0.011 0.000 0.896 306 L HN 0.256 nan 8.230 nan 0.000 0.433 307 T N -0.337 114.221 114.554 0.008 0.000 2.915 307 T HA -0.104 4.246 4.350 0.000 0.000 0.269 307 T C 1.934 176.635 174.700 0.002 0.000 1.071 307 T CA 1.175 63.278 62.100 0.005 0.000 1.132 307 T CB -0.084 68.788 68.868 0.006 0.000 0.878 307 T HN 0.466 nan 8.240 nan 0.000 0.479 308 A N 1.288 124.108 122.820 0.001 0.000 1.878 308 A HA 0.015 4.335 4.320 0.000 0.000 0.213 308 A C 2.326 179.909 177.584 -0.001 0.000 1.192 308 A CA 0.772 52.808 52.037 -0.002 0.000 0.619 308 A CB -0.287 18.709 19.000 -0.006 0.000 0.837 308 A HN 0.209 nan 8.150 nan 0.000 0.446 309 E N 0.680 120.880 120.200 0.000 0.000 2.110 309 E HA -0.164 4.186 4.350 0.000 0.000 0.193 309 E C 1.569 178.170 176.600 0.001 0.000 0.988 309 E CA 1.127 57.527 56.400 0.001 0.000 0.804 309 E CB -0.303 29.398 29.700 0.002 0.000 0.745 309 E HN 0.536 nan 8.360 nan 0.000 0.458 310 N N 0.679 119.380 118.700 0.002 0.000 2.216 310 N HA -0.114 4.626 4.740 0.000 0.000 0.183 310 N C 1.639 177.149 175.510 0.001 0.000 1.017 310 N CA 0.565 53.616 53.050 0.002 0.000 0.861 310 N CB -0.134 38.354 38.487 0.002 0.000 0.986 310 N HN 0.092 nan 8.380 nan 0.000 0.428 311 E N 0.930 121.131 120.200 0.001 0.000 2.106 311 E HA -0.118 4.232 4.350 0.000 0.000 0.192 311 E C 1.931 178.531 176.600 -0.000 0.000 0.984 311 E CA 0.569 56.969 56.400 0.000 0.000 0.806 311 E CB 0.045 29.745 29.700 -0.000 0.000 0.750 311 E HN 0.342 nan 8.360 nan 0.000 0.458 312 R N 0.187 120.687 120.500 -0.000 0.000 2.062 312 R HA -0.019 4.321 4.340 0.000 0.000 0.229 312 R C 2.601 178.901 176.300 0.000 0.000 1.128 312 R CA 0.808 56.908 56.100 -0.000 0.000 0.960 312 R CB -0.267 30.033 30.300 -0.001 0.000 0.855 312 R HN 0.141 nan 8.270 nan 0.000 0.432 313 L N 0.787 122.010 121.223 0.000 0.000 2.131 313 L HA -0.192 4.148 4.340 0.000 0.000 0.210 313 L C 2.634 179.505 176.870 0.001 0.000 1.092 313 L CA 1.335 56.176 54.840 0.001 0.000 0.759 313 L CB -0.382 41.677 42.059 0.001 0.000 0.903 313 L HN 0.323 nan 8.230 nan 0.000 0.435 314 Q N 0.122 119.922 119.800 0.001 0.000 2.172 314 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 314 Q C 2.083 178.084 176.000 0.001 0.000 0.964 314 Q CA 1.368 57.171 55.803 0.001 0.000 0.855 314 Q CB 0.121 28.859 28.738 0.001 0.000 0.918 314 Q HN 0.124 nan 8.270 nan 0.000 0.444 315 K N 0.436 120.837 120.400 0.001 0.000 2.057 315 K HA -0.103 4.217 4.320 0.000 0.000 0.206 315 K C 1.911 178.512 176.600 0.001 0.000 1.050 315 K CA 1.272 57.560 56.287 0.001 0.000 0.935 315 K CB -0.254 32.247 32.500 0.001 0.000 0.715 315 K HN 0.272 nan 8.250 nan 0.000 0.439 316 K N 0.933 121.334 120.400 0.001 0.000 2.026 316 K HA -0.095 4.225 4.320 0.000 0.000 0.208 316 K C 2.049 178.650 176.600 0.002 0.000 1.048 316 K CA 1.002 57.290 56.287 0.002 0.000 0.929 316 K CB 0.000 32.501 32.500 0.001 0.000 0.713 316 K HN -0.159 nan 8.250 nan 0.000 0.439 317 V N 1.837 121.752 119.914 0.001 0.000 2.332 317 V HA -0.258 3.862 4.120 0.000 0.000 0.248 317 V C 1.932 178.027 176.094 0.002 0.000 1.055 317 V CA 2.070 64.371 62.300 0.001 0.000 1.038 317 V CB -0.399 31.425 31.823 0.001 0.000 0.651 317 V HN 0.419 nan 8.190 nan 0.000 0.450 318 E N -0.751 119.450 120.200 0.002 0.000 2.106 318 E HA -0.245 4.105 4.350 0.000 0.000 0.192 318 E C 2.289 178.892 176.600 0.004 0.000 0.984 318 E CA 0.990 57.392 56.400 0.003 0.000 0.806 318 E CB -0.164 29.537 29.700 0.002 0.000 0.750 318 E HN 0.510 nan 8.360 nan 0.000 0.458 319 Q N 1.049 120.852 119.800 0.004 0.000 2.046 319 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 319 Q C 2.232 178.235 176.000 0.006 0.000 0.975 319 Q CA 1.165 56.971 55.803 0.005 0.000 0.836 319 Q CB -0.096 28.645 28.738 0.004 0.000 0.896 319 Q HN 0.340 nan 8.270 nan 0.000 0.428 320 L N 0.499 121.725 121.223 0.005 0.000 2.201 320 L HA -0.126 4.214 4.340 0.000 0.000 0.212 320 L C 2.493 179.367 176.870 0.005 0.000 1.105 320 L CA 0.864 55.707 54.840 0.005 0.000 0.775 320 L CB -0.252 41.809 42.059 0.003 0.000 0.913 320 L HN 0.095 nan 8.230 nan 0.000 0.440 321 S N -0.545 115.158 115.700 0.004 0.000 2.387 321 S HA -0.070 4.400 4.470 0.000 0.000 0.226 321 S C 2.059 176.664 174.600 0.007 0.000 1.026 321 S CA 0.796 58.999 58.200 0.004 0.000 0.972 321 S CB -0.082 63.120 63.200 0.003 0.000 0.814 321 S HN 0.358 nan 8.310 nan 0.000 0.477 322 R N 0.974 121.479 120.500 0.008 0.000 2.096 322 R HA -0.053 4.287 4.340 0.000 0.000 0.235 322 R C 2.398 178.707 176.300 0.014 0.000 1.127 322 R CA 1.209 57.315 56.100 0.010 0.000 0.968 322 R CB -0.200 30.105 30.300 0.009 0.000 0.861 322 R HN 0.495 nan 8.270 nan 0.000 0.440 323 E N 0.647 120.856 120.200 0.014 0.000 2.051 323 E HA -0.202 4.148 4.350 0.000 0.000 0.192 323 E C 1.917 178.532 176.600 0.025 0.000 0.991 323 E CA 0.861 57.273 56.400 0.020 0.000 0.799 323 E CB 0.022 29.732 29.700 0.017 0.000 0.748 323 E HN 0.069 nan 8.360 nan 0.000 0.449 324 L N 0.588 121.822 121.223 0.018 0.000 2.042 324 L HA -0.175 4.165 4.340 0.000 0.000 0.210 324 L C 2.425 179.309 176.870 0.024 0.000 1.076 324 L CA 2.050 56.900 54.840 0.017 0.000 0.749 324 L CB -0.738 41.324 42.059 0.004 0.000 0.893 324 L HN 0.078 nan 8.230 nan 0.000 0.432 325 S N -1.864 113.849 115.700 0.021 0.000 2.356 325 S HA -0.205 4.265 4.470 0.000 0.000 0.223 325 S C 1.966 176.587 174.600 0.035 0.000 1.032 325 S CA 1.930 60.144 58.200 0.024 0.000 1.005 325 S CB -0.470 62.740 63.200 0.017 0.000 0.867 325 S HN 0.616 nan 8.310 nan 0.000 0.449 326 T N 2.636 117.210 114.554 0.034 0.000 2.720 326 T HA -0.066 4.284 4.350 0.000 0.000 0.268 326 T C 1.688 176.425 174.700 0.062 0.000 1.037 326 T CA 1.482 63.605 62.100 0.038 0.000 1.144 326 T CB -0.521 68.365 68.868 0.029 0.000 0.864 326 T HN 0.291 nan 8.240 nan 0.000 0.444 327 L N 1.121 122.392 121.223 0.080 0.000 2.046 327 L HA 0.049 4.389 4.340 0.000 0.000 0.208 327 L C 2.436 179.436 176.870 0.216 0.000 1.077 327 L CA 1.670 56.597 54.840 0.145 0.000 0.747 327 L CB -0.520 41.626 42.059 0.145 0.000 0.896 327 L HN 0.067 nan 8.230 nan 0.000 0.432 328 R N -0.584 119.994 120.500 0.131 0.000 2.096 328 R HA -0.138 4.202 4.340 0.000 0.000 0.235 328 R C 1.833 178.218 176.300 0.142 0.000 1.127 328 R CA 1.405 57.578 56.100 0.122 0.000 0.968 328 R CB -0.356 29.971 30.300 0.045 0.000 0.861 328 R HN 0.443 nan 8.270 nan 0.000 0.440 329 N N 0.359 119.117 118.700 0.097 0.000 2.453 329 N HA -0.085 4.655 4.740 0.000 0.000 0.183 329 N C 1.549 177.100 175.510 0.068 0.000 1.041 329 N CA 0.789 53.881 53.050 0.070 0.000 0.900 329 N CB 0.035 38.547 38.487 0.043 0.000 0.961 329 N HN 0.241 nan 8.380 nan 0.000 0.443 330 L N -1.083 120.193 121.223 0.088 0.000 2.095 330 L HA 0.006 4.346 4.340 0.000 0.000 0.204 330 L C 1.520 178.367 176.870 -0.039 0.000 1.080 330 L CA 0.813 55.654 54.840 0.002 0.000 0.759 330 L CB -0.304 41.728 42.059 -0.045 0.000 0.914 330 L HN 0.034 nan 8.230 nan 0.000 0.439 331 F N 0.452 120.402 119.950 -0.000 0.000 2.365 331 F HA -0.140 4.387 4.527 0.000 0.000 0.300 331 F C 2.442 178.242 175.800 -0.000 0.000 1.090 331 F CA 1.173 59.173 58.000 -0.000 0.000 1.408 331 F CB -0.196 38.804 39.000 -0.000 0.000 1.060 331 F HN -0.067 nan 8.300 nan 0.000 0.534 332 K N -0.424 120.072 120.400 0.160 0.000 2.167 332 K HA -0.082 4.238 4.320 0.000 0.000 0.203 332 K C 1.614 178.242 176.600 0.047 0.000 1.052 332 K CA 0.708 57.049 56.287 0.091 0.000 0.956 332 K CB -0.057 32.484 32.500 0.069 0.000 0.735 332 K HN 0.135 nan 8.250 nan 0.000 0.451 333 Q N 0.706 120.521 119.800 0.025 0.000 2.415 333 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 333 Q C 0.581 176.571 176.000 -0.017 0.000 0.946 333 Q CA 0.208 56.011 55.803 0.001 0.000 0.951 333 Q CB -0.243 28.489 28.738 -0.009 0.000 1.026 333 Q HN 0.161 nan 8.270 nan 0.000 0.510 334 L N 0.000 121.213 121.223 -0.016 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 334 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502