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 1gu5_1_A DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAVRK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQ 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 0.000 176.085 176.300 -0.358 0.000 2.045 268 D CA 0.000 53.899 54.000 -0.168 0.000 0.868 268 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 269 K N 0.744 120.848 120.400 -0.492 0.000 2.152 269 K HA -0.161 4.159 4.320 0.000 0.000 0.206 269 K C 0.926 177.430 176.600 -0.160 0.000 1.048 269 K CA 1.202 57.076 56.287 -0.688 0.000 0.933 269 K CB -0.189 32.091 32.500 -0.366 0.000 0.721 269 K HN 0.489 nan 8.250 nan 0.000 0.447 270 H N 0.057 119.065 119.070 -0.104 0.000 2.547 270 H HA 0.062 4.618 4.556 0.000 0.000 0.272 270 H C 0.691 176.036 175.328 0.028 0.000 0.989 270 H CA 0.196 56.237 56.048 -0.010 0.000 1.214 270 H CB 0.075 29.825 29.762 -0.021 0.000 1.389 270 H HN -0.020 nan 8.280 nan 0.000 0.577 271 S N 0.645 116.423 115.700 0.129 0.000 2.549 271 S HA -0.077 4.393 4.470 0.000 0.000 0.286 271 S C 1.083 175.774 174.600 0.151 0.000 1.314 271 S CA -0.576 57.697 58.200 0.122 0.000 1.062 271 S CB 0.428 63.692 63.200 0.106 0.000 0.865 271 S HN 0.300 nan 8.310 nan 0.000 0.498 272 D N 2.747 123.209 120.400 0.103 0.000 2.144 272 D HA -0.108 4.532 4.640 0.000 0.000 0.200 272 D C 1.716 178.063 176.300 0.078 0.000 0.978 272 D CA 0.790 54.839 54.000 0.080 0.000 0.833 272 D CB -0.099 40.732 40.800 0.052 0.000 0.961 272 D HN 0.724 nan 8.370 nan 0.000 0.470 273 E N 0.492 120.742 120.200 0.083 0.000 2.110 273 E HA -0.195 4.155 4.350 0.000 0.000 0.193 273 E C 2.020 178.670 176.600 0.084 0.000 0.988 273 E CA 0.631 57.071 56.400 0.067 0.000 0.804 273 E CB -0.240 29.500 29.700 0.065 0.000 0.745 273 E HN 0.381 nan 8.360 nan 0.000 0.458 274 Y N 1.661 121.966 120.300 0.008 0.000 2.145 274 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 274 Y C 2.207 178.105 175.900 -0.003 0.000 1.145 274 Y CA 2.189 60.292 58.100 0.005 0.000 1.148 274 Y CB -0.110 38.357 38.460 0.010 0.000 0.981 274 Y HN -0.075 nan 8.280 nan 0.000 0.507 275 K N 0.439 120.867 120.400 0.045 0.000 2.009 275 K HA -0.196 4.124 4.320 0.000 0.000 0.210 275 K C 2.084 178.618 176.600 -0.110 0.000 1.049 275 K CA 2.522 58.777 56.287 -0.053 0.000 0.929 275 K CB -0.668 31.856 32.500 0.039 0.000 0.714 275 K HN 0.613 nan 8.250 nan 0.000 0.440 276 I N -0.967 119.567 120.570 -0.060 0.000 2.493 276 I HA -0.196 3.974 4.170 0.000 0.000 0.254 276 I C 2.560 178.622 176.117 -0.090 0.000 1.160 276 I CA 1.095 62.360 61.300 -0.058 0.000 1.445 276 I CB -0.366 37.617 38.000 -0.027 0.000 1.086 276 I HN 0.076 nan 8.210 nan 0.000 0.433 277 R N 1.464 121.887 120.500 -0.127 0.000 2.070 277 R HA -0.136 4.204 4.340 0.000 0.000 0.233 277 R C 2.501 178.685 176.300 -0.193 0.000 1.137 277 R CA 1.370 57.382 56.100 -0.146 0.000 0.945 277 R CB -0.161 30.042 30.300 -0.162 0.000 0.845 277 R HN 0.277 nan 8.270 nan 0.000 0.430 278 R N 0.934 121.243 120.500 -0.319 0.000 2.081 278 R HA -0.146 4.194 4.340 0.000 0.000 0.235 278 R C 2.152 178.358 176.300 -0.157 0.000 1.131 278 R CA 1.707 57.637 56.100 -0.283 0.000 0.960 278 R CB -0.801 29.263 30.300 -0.394 0.000 0.856 278 R HN 0.534 nan 8.270 nan 0.000 0.436 279 E N 0.820 120.940 120.200 -0.133 0.000 2.058 279 E HA -0.204 4.146 4.350 0.000 0.000 0.194 279 E C 1.975 178.536 176.600 -0.065 0.000 0.997 279 E CA 1.340 57.691 56.400 -0.081 0.000 0.801 279 E CB 0.063 29.724 29.700 -0.064 0.000 0.746 279 E HN 0.236 nan 8.360 nan 0.000 0.450 280 R N 0.167 120.627 120.500 -0.067 0.000 2.115 280 R HA -0.038 4.302 4.340 0.000 0.000 0.226 280 R C 2.444 178.714 176.300 -0.049 0.000 1.100 280 R CA 1.207 57.277 56.100 -0.050 0.000 0.980 280 R CB -0.316 29.958 30.300 -0.044 0.000 0.875 280 R HN 0.316 nan 8.270 nan 0.000 0.445 281 N N 0.697 119.359 118.700 -0.063 0.000 2.216 281 N HA -0.119 4.621 4.740 0.000 0.000 0.183 281 N C 1.108 176.591 175.510 -0.045 0.000 1.017 281 N CA 0.802 53.820 53.050 -0.053 0.000 0.861 281 N CB 0.081 38.529 38.487 -0.065 0.000 0.986 281 N HN 0.180 nan 8.380 nan 0.000 0.428 282 N N 1.314 119.983 118.700 -0.052 0.000 2.223 282 N HA -0.092 4.648 4.740 0.000 0.000 0.185 282 N C 1.843 177.335 175.510 -0.030 0.000 1.016 282 N CA 0.635 53.661 53.050 -0.040 0.000 0.863 282 N CB -0.176 38.285 38.487 -0.043 0.000 0.983 282 N HN 0.415 nan 8.380 nan 0.000 0.429 283 I N 0.818 121.369 120.570 -0.031 0.000 2.286 283 I HA -0.180 3.990 4.170 0.000 0.000 0.245 283 I C 2.303 178.407 176.117 -0.021 0.000 1.104 283 I CA 0.758 62.043 61.300 -0.024 0.000 1.397 283 I CB -0.251 37.735 38.000 -0.024 0.000 1.072 283 I HN 0.044 nan 8.210 nan 0.000 0.417 284 A N 0.533 123.339 122.820 -0.023 0.000 1.877 284 A HA -0.155 4.165 4.320 0.000 0.000 0.216 284 A C 2.429 180.003 177.584 -0.016 0.000 1.186 284 A CA 1.741 53.767 52.037 -0.019 0.000 0.620 284 A CB -0.999 17.989 19.000 -0.020 0.000 0.822 284 A HN 0.218 nan 8.150 nan 0.000 0.443 285 V N 0.041 119.944 119.914 -0.018 0.000 2.255 285 V HA -0.288 3.832 4.120 0.000 0.000 0.247 285 V C 2.679 178.765 176.094 -0.013 0.000 1.051 285 V CA 2.450 64.741 62.300 -0.015 0.000 1.018 285 V CB -0.820 30.993 31.823 -0.017 0.000 0.641 285 V HN 0.679 nan 8.190 nan 0.000 0.445 286 R N 0.265 120.756 120.500 -0.014 0.000 2.091 286 R HA -0.229 4.111 4.340 0.000 0.000 0.238 286 R C 2.443 178.736 176.300 -0.011 0.000 1.136 286 R CA 2.167 58.260 56.100 -0.012 0.000 0.959 286 R CB -0.306 29.986 30.300 -0.013 0.000 0.856 286 R HN 0.512 nan 8.270 nan 0.000 0.437 287 K N -0.325 120.068 120.400 -0.012 0.000 2.057 287 K HA -0.135 4.185 4.320 0.000 0.000 0.207 287 K C 2.141 178.735 176.600 -0.009 0.000 1.049 287 K CA 1.777 58.058 56.287 -0.010 0.000 0.931 287 K CB -0.230 32.263 32.500 -0.011 0.000 0.714 287 K HN 0.124 nan 8.250 nan 0.000 0.440 288 S N 0.427 116.122 115.700 -0.009 0.000 2.356 288 S HA -0.099 4.371 4.470 0.000 0.000 0.223 288 S C 1.942 176.538 174.600 -0.006 0.000 1.032 288 S CA 1.013 59.209 58.200 -0.007 0.000 1.005 288 S CB -0.136 63.060 63.200 -0.007 0.000 0.867 288 S HN 0.364 nan 8.310 nan 0.000 0.449 289 R N 0.412 120.909 120.500 -0.006 0.000 2.148 289 R HA 0.014 4.354 4.340 0.000 0.000 0.223 289 R C 1.640 177.937 176.300 -0.005 0.000 1.088 289 R CA 1.283 57.380 56.100 -0.005 0.000 0.985 289 R CB -0.341 29.956 30.300 -0.005 0.000 0.880 289 R HN 0.454 nan 8.270 nan 0.000 0.451 290 D N 0.735 121.131 120.400 -0.006 0.000 2.183 290 D HA -0.082 4.558 4.640 0.000 0.000 0.203 290 D C 1.622 177.919 176.300 -0.006 0.000 0.969 290 D CA 1.062 55.058 54.000 -0.006 0.000 0.842 290 D CB 0.096 40.891 40.800 -0.008 0.000 0.957 290 D HN 0.155 nan 8.370 nan 0.000 0.484 291 K N 0.624 121.021 120.400 -0.005 0.000 2.057 291 K HA -0.024 4.296 4.320 0.000 0.000 0.206 291 K C 2.101 178.700 176.600 -0.002 0.000 1.050 291 K CA 1.043 57.328 56.287 -0.004 0.000 0.935 291 K CB -0.004 32.493 32.500 -0.004 0.000 0.715 291 K HN -0.007 nan 8.250 nan 0.000 0.439 292 A N 1.808 124.627 122.820 -0.002 0.000 1.930 292 A HA -0.180 4.140 4.320 0.000 0.000 0.217 292 A C 1.845 179.429 177.584 0.001 0.000 1.175 292 A CA 1.448 53.485 52.037 0.000 0.000 0.627 292 A CB -0.256 18.744 19.000 -0.000 0.000 0.815 292 A HN 0.193 nan 8.150 nan 0.000 0.443 293 K N -0.942 119.457 120.400 -0.001 0.000 2.097 293 K HA -0.108 4.212 4.320 0.000 0.000 0.206 293 K C 2.051 178.651 176.600 -0.000 0.000 1.049 293 K CA 1.458 57.745 56.287 -0.000 0.000 0.933 293 K CB -0.261 32.238 32.500 -0.002 0.000 0.717 293 K HN 0.348 nan 8.250 nan 0.000 0.442 294 M N 0.718 120.317 119.600 -0.002 0.000 2.067 294 M HA -0.130 4.350 4.480 0.000 0.000 0.260 294 M C 2.029 178.330 176.300 0.003 0.000 1.069 294 M CA 1.648 56.945 55.300 -0.004 0.000 1.117 294 M CB -0.919 31.677 32.600 -0.007 0.000 1.334 294 M HN 0.108 nan 8.290 nan 0.000 0.407 295 R N 0.071 120.574 120.500 0.005 0.000 2.091 295 R HA -0.142 4.198 4.340 0.000 0.000 0.238 295 R C 1.861 178.171 176.300 0.016 0.000 1.136 295 R CA 1.330 57.436 56.100 0.011 0.000 0.959 295 R CB -0.559 29.745 30.300 0.008 0.000 0.856 295 R HN 0.484 nan 8.270 nan 0.000 0.437 296 N N 0.849 119.557 118.700 0.012 0.000 2.244 296 N HA -0.110 4.630 4.740 0.000 0.000 0.183 296 N C 1.890 177.414 175.510 0.023 0.000 1.016 296 N CA 0.995 54.054 53.050 0.015 0.000 0.866 296 N CB -0.113 38.380 38.487 0.010 0.000 0.980 296 N HN 0.232 nan 8.380 nan 0.000 0.430 297 L N 0.796 122.031 121.223 0.020 0.000 2.109 297 L HA -0.115 4.225 4.340 0.000 0.000 0.207 297 L C 2.459 179.363 176.870 0.056 0.000 1.086 297 L CA 0.881 55.737 54.840 0.027 0.000 0.760 297 L CB -0.280 41.784 42.059 0.008 0.000 0.910 297 L HN 0.077 nan 8.230 nan 0.000 0.437 298 E N 0.289 120.519 120.200 0.051 0.000 2.051 298 E HA -0.200 4.150 4.350 0.000 0.000 0.192 298 E C 1.954 178.622 176.600 0.114 0.000 0.991 298 E CA 2.235 58.690 56.400 0.091 0.000 0.799 298 E CB -0.324 29.410 29.700 0.057 0.000 0.748 298 E HN 0.248 nan 8.360 nan 0.000 0.449 299 T N 0.796 115.387 114.554 0.062 0.000 2.720 299 T HA -0.173 4.177 4.350 0.000 0.000 0.268 299 T C 1.772 176.496 174.700 0.039 0.000 1.037 299 T CA 1.629 63.754 62.100 0.040 0.000 1.144 299 T CB -0.267 68.615 68.868 0.024 0.000 0.864 299 T HN 0.323 nan 8.240 nan 0.000 0.444 300 Q N -0.442 119.389 119.800 0.051 0.000 2.226 300 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 300 Q C 2.147 178.187 176.000 0.066 0.000 0.975 300 Q CA 1.366 57.197 55.803 0.046 0.000 0.866 300 Q CB -0.171 28.595 28.738 0.046 0.000 0.915 300 Q HN 0.651 nan 8.270 nan 0.000 0.440 301 H N 1.000 120.069 119.070 -0.001 0.000 2.333 301 H HA 0.016 4.572 4.556 0.000 0.000 0.302 301 H C 1.685 177.013 175.328 -0.001 0.000 1.075 301 H CA 1.471 57.518 56.048 -0.001 0.000 1.348 301 H CB 0.253 30.014 29.762 -0.001 0.000 1.393 301 H HN -0.037 nan 8.280 nan 0.000 0.509 302 K N -0.291 120.024 120.400 -0.140 0.000 2.113 302 K HA -0.120 4.200 4.320 0.000 0.000 0.208 302 K C 2.174 178.684 176.600 -0.149 0.000 1.047 302 K CA 1.365 57.545 56.287 -0.178 0.000 0.928 302 K CB -0.135 32.332 32.500 -0.054 0.000 0.716 302 K HN 0.139 nan 8.250 nan 0.000 0.446 303 V N 1.585 121.447 119.914 -0.087 0.000 2.407 303 V HA -0.239 3.881 4.120 0.000 0.000 0.248 303 V C 2.104 178.152 176.094 -0.078 0.000 1.055 303 V CA 1.556 63.819 62.300 -0.061 0.000 1.049 303 V CB -0.331 31.475 31.823 -0.028 0.000 0.662 303 V HN 0.294 nan 8.190 nan 0.000 0.455 304 L N -0.623 120.538 121.223 -0.104 0.000 2.056 304 L HA -0.148 4.192 4.340 0.000 0.000 0.207 304 L C 2.551 179.346 176.870 -0.124 0.000 1.078 304 L CA 1.540 56.326 54.840 -0.090 0.000 0.749 304 L CB -0.520 41.506 42.059 -0.054 0.000 0.901 304 L HN 0.375 nan 8.230 nan 0.000 0.433 305 E N 0.170 120.233 120.200 -0.228 0.000 2.047 305 E HA -0.193 4.157 4.350 0.000 0.000 0.191 305 E C 2.354 178.890 176.600 -0.107 0.000 0.987 305 E CA 0.992 57.279 56.400 -0.189 0.000 0.799 305 E CB -0.116 29.417 29.700 -0.278 0.000 0.752 305 E HN 0.415 nan 8.360 nan 0.000 0.449 306 L N 0.802 121.965 121.223 -0.100 0.000 2.083 306 L HA -0.182 4.158 4.340 0.000 0.000 0.209 306 L C 2.563 179.406 176.870 -0.046 0.000 1.083 306 L CA 1.153 55.956 54.840 -0.061 0.000 0.752 306 L CB -0.556 41.472 42.059 -0.052 0.000 0.899 306 L HN 0.196 nan 8.230 nan 0.000 0.433 307 T N -0.250 114.276 114.554 -0.047 0.000 2.777 307 T HA -0.137 4.213 4.350 0.000 0.000 0.266 307 T C 1.984 176.668 174.700 -0.028 0.000 1.040 307 T CA 1.313 63.394 62.100 -0.032 0.000 1.141 307 T CB -0.148 68.703 68.868 -0.029 0.000 0.868 307 T HN 0.451 nan 8.240 nan 0.000 0.444 308 A N 1.233 124.033 122.820 -0.033 0.000 1.898 308 A HA -0.064 4.256 4.320 0.000 0.000 0.216 308 A C 2.189 179.761 177.584 -0.021 0.000 1.181 308 A CA 1.837 53.859 52.037 -0.024 0.000 0.620 308 A CB -0.531 18.454 19.000 -0.024 0.000 0.819 308 A HN 0.454 nan 8.150 nan 0.000 0.442 309 E N 0.674 120.858 120.200 -0.027 0.000 2.072 309 E HA -0.161 4.189 4.350 0.000 0.000 0.191 309 E C 1.711 178.301 176.600 -0.017 0.000 0.985 309 E CA 1.639 58.026 56.400 -0.021 0.000 0.801 309 E CB -0.250 29.435 29.700 -0.026 0.000 0.750 309 E HN 0.541 nan 8.360 nan 0.000 0.452 310 N N 0.445 119.133 118.700 -0.019 0.000 2.166 310 N HA -0.162 4.578 4.740 0.000 0.000 0.186 310 N C 1.584 177.087 175.510 -0.012 0.000 1.019 310 N CA 1.315 54.356 53.050 -0.014 0.000 0.856 310 N CB -0.360 38.118 38.487 -0.015 0.000 0.993 310 N HN 0.251 nan 8.380 nan 0.000 0.426 311 E N 1.409 121.601 120.200 -0.012 0.000 2.077 311 E HA -0.127 4.223 4.350 0.000 0.000 0.193 311 E C 1.992 178.588 176.600 -0.008 0.000 0.989 311 E CA 1.106 57.500 56.400 -0.009 0.000 0.800 311 E CB -0.088 29.606 29.700 -0.010 0.000 0.746 311 E HN 0.279 nan 8.360 nan 0.000 0.452 312 R N -0.128 120.367 120.500 -0.009 0.000 2.073 312 R HA -0.075 4.265 4.340 0.000 0.000 0.234 312 R C 2.479 178.775 176.300 -0.007 0.000 1.134 312 R CA 1.564 57.659 56.100 -0.007 0.000 0.952 312 R CB -0.394 29.902 30.300 -0.007 0.000 0.850 312 R HN 0.292 nan 8.270 nan 0.000 0.433 313 L N 0.647 121.865 121.223 -0.007 0.000 2.046 313 L HA -0.201 4.140 4.340 0.000 0.000 0.208 313 L C 2.747 179.614 176.870 -0.006 0.000 1.077 313 L CA 1.339 56.175 54.840 -0.007 0.000 0.747 313 L CB -0.494 41.560 42.059 -0.007 0.000 0.896 313 L HN 0.297 nan 8.230 nan 0.000 0.432 314 Q N 0.470 120.266 119.800 -0.006 0.000 2.084 314 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 314 Q C 2.117 178.114 176.000 -0.005 0.000 0.978 314 Q CA 1.628 57.428 55.803 -0.005 0.000 0.844 314 Q CB -0.019 28.715 28.738 -0.005 0.000 0.898 314 Q HN 0.133 nan 8.270 nan 0.000 0.426 315 K N 0.318 120.715 120.400 -0.005 0.000 2.148 315 K HA -0.121 4.199 4.320 0.000 0.000 0.204 315 K C 1.952 178.549 176.600 -0.005 0.000 1.050 315 K CA 1.259 57.544 56.287 -0.005 0.000 0.942 315 K CB -0.152 32.345 32.500 -0.005 0.000 0.724 315 K HN 0.282 nan 8.250 nan 0.000 0.446 316 K N 0.796 121.193 120.400 -0.005 0.000 2.062 316 K HA -0.053 4.267 4.320 0.000 0.000 0.205 316 K C 1.983 178.580 176.600 -0.005 0.000 1.051 316 K CA 0.644 56.928 56.287 -0.005 0.000 0.941 316 K CB 0.092 32.589 32.500 -0.005 0.000 0.719 316 K HN -0.181 nan 8.250 nan 0.000 0.440 317 V N 1.878 121.789 119.914 -0.004 0.000 2.332 317 V HA -0.262 3.858 4.120 0.000 0.000 0.248 317 V C 1.866 177.958 176.094 -0.003 0.000 1.055 317 V CA 2.066 64.364 62.300 -0.003 0.000 1.038 317 V CB -0.386 31.435 31.823 -0.003 0.000 0.651 317 V HN 0.410 nan 8.190 nan 0.000 0.450 318 E N -0.582 119.616 120.200 -0.004 0.000 2.107 318 E HA -0.262 4.088 4.350 0.000 0.000 0.191 318 E C 2.209 178.806 176.600 -0.005 0.000 0.982 318 E CA 1.166 57.564 56.400 -0.004 0.000 0.809 318 E CB -0.119 29.579 29.700 -0.004 0.000 0.756 318 E HN 0.545 nan 8.360 nan 0.000 0.459 319 Q N 1.296 121.093 119.800 -0.006 0.000 2.046 319 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 319 Q C 2.025 178.021 176.000 -0.008 0.000 0.975 319 Q CA 1.370 57.169 55.803 -0.007 0.000 0.836 319 Q CB -0.256 28.478 28.738 -0.007 0.000 0.896 319 Q HN 0.268 nan 8.270 nan 0.000 0.428 320 L N -0.086 121.132 121.223 -0.007 0.000 2.042 320 L HA -0.182 4.158 4.340 0.000 0.000 0.210 320 L C 2.435 179.300 176.870 -0.008 0.000 1.076 320 L CA 1.415 56.250 54.840 -0.008 0.000 0.749 320 L CB -0.569 41.486 42.059 -0.006 0.000 0.893 320 L HN 0.193 nan 8.230 nan 0.000 0.432 321 S N -0.493 115.203 115.700 -0.006 0.000 2.382 321 S HA -0.160 4.310 4.470 0.000 0.000 0.228 321 S C 2.041 176.637 174.600 -0.008 0.000 1.027 321 S CA 1.145 59.342 58.200 -0.005 0.000 0.991 321 S CB -0.214 62.984 63.200 -0.002 0.000 0.823 321 S HN 0.368 nan 8.310 nan 0.000 0.469 322 R N 0.950 121.444 120.500 -0.009 0.000 2.075 322 R HA -0.039 4.301 4.340 0.000 0.000 0.232 322 R C 2.314 178.603 176.300 -0.018 0.000 1.126 322 R CA 1.254 57.347 56.100 -0.012 0.000 0.963 322 R CB -0.264 30.029 30.300 -0.011 0.000 0.858 322 R HN 0.504 nan 8.270 nan 0.000 0.435 323 E N 0.670 120.859 120.200 -0.018 0.000 2.110 323 E HA -0.171 4.179 4.350 0.000 0.000 0.193 323 E C 2.039 178.619 176.600 -0.033 0.000 0.988 323 E CA 0.927 57.312 56.400 -0.025 0.000 0.804 323 E CB -0.040 29.647 29.700 -0.022 0.000 0.745 323 E HN 0.271 nan 8.360 nan 0.000 0.458 324 L N 0.429 121.637 121.223 -0.025 0.000 2.056 324 L HA -0.164 4.176 4.340 0.000 0.000 0.207 324 L C 2.469 179.319 176.870 -0.034 0.000 1.078 324 L CA 0.853 55.677 54.840 -0.027 0.000 0.749 324 L CB -0.168 41.885 42.059 -0.010 0.000 0.901 324 L HN 0.056 nan 8.230 nan 0.000 0.433 325 S N -1.085 114.601 115.700 -0.024 0.000 2.383 325 S HA -0.163 4.307 4.470 0.000 0.000 0.227 325 S C 1.978 176.554 174.600 -0.039 0.000 1.026 325 S CA 1.682 59.870 58.200 -0.021 0.000 0.981 325 S CB -0.244 62.950 63.200 -0.011 0.000 0.818 325 S HN 0.421 nan 8.310 nan 0.000 0.472 326 T N 2.666 117.194 114.554 -0.044 0.000 2.746 326 T HA 0.063 4.413 4.350 0.000 0.000 0.267 326 T C 1.719 176.364 174.700 -0.091 0.000 1.039 326 T CA 0.805 62.873 62.100 -0.054 0.000 1.142 326 T CB -0.322 68.520 68.868 -0.044 0.000 0.866 326 T HN 0.225 nan 8.240 nan 0.000 0.444 327 L N 0.356 121.512 121.223 -0.113 0.000 2.027 327 L HA -0.042 4.298 4.340 0.000 0.000 0.206 327 L C 2.797 179.478 176.870 -0.315 0.000 1.074 327 L CA 1.381 56.108 54.840 -0.187 0.000 0.745 327 L CB -0.325 41.634 42.059 -0.166 0.000 0.898 327 L HN 0.141 nan 8.230 nan 0.000 0.433 328 R N -0.234 120.122 120.500 -0.240 0.000 2.241 328 R HA -0.109 4.231 4.340 0.000 0.000 0.224 328 R C 1.735 177.950 176.300 -0.142 0.000 1.101 328 R CA 0.671 56.626 56.100 -0.243 0.000 0.995 328 R CB -0.273 30.022 30.300 -0.007 0.000 0.870 328 R HN 0.447 nan 8.270 nan 0.000 0.463 329 N N 0.670 119.302 118.700 -0.113 0.000 2.331 329 N HA -0.062 4.678 4.740 0.000 0.000 0.180 329 N C 1.671 177.148 175.510 -0.054 0.000 1.019 329 N CA 0.754 53.778 53.050 -0.044 0.000 0.881 329 N CB 0.032 38.498 38.487 -0.035 0.000 0.972 329 N HN 0.239 nan 8.380 nan 0.000 0.435 330 L N -0.277 120.851 121.223 -0.159 0.000 2.127 330 L HA -0.131 4.209 4.340 0.000 0.000 0.211 330 L C 1.920 178.783 176.870 -0.012 0.000 1.089 330 L CA 1.068 55.829 54.840 -0.132 0.000 0.757 330 L CB -0.582 41.340 42.059 -0.228 0.000 0.899 330 L HN 0.121 nan 8.230 nan 0.000 0.434 331 F N 0.480 120.430 119.950 -0.000 0.000 2.171 331 F HA -0.148 4.379 4.527 0.000 0.000 0.300 331 F C 1.537 177.337 175.800 -0.000 0.000 1.090 331 F CA 0.493 58.493 58.000 -0.000 0.000 1.293 331 F CB -0.052 38.947 39.000 -0.000 0.000 1.013 331 F HN -0.038 nan 8.300 nan 0.000 0.486 332 K N 1.959 122.471 120.400 0.186 0.000 2.449 332 K HA 0.310 4.630 4.320 0.000 0.000 0.237 332 K C 0.126 176.766 176.600 0.067 0.000 1.265 332 K CA 0.062 56.410 56.287 0.103 0.000 1.193 332 K CB -0.320 32.224 32.500 0.073 0.000 1.515 332 K HN 0.330 nan 8.250 nan 0.000 0.259 333 Q N 0.000 119.843 119.800 0.071 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 nan 55.803 nan 0.000 1.022 333 Q CB 0.000 nan 28.738 nan 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481