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 1hjb_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 0.000 176.367 176.300 0.111 0.000 2.045 268 D CA 0.000 54.029 54.000 0.048 0.000 0.868 268 D CB 0.000 40.828 40.800 0.046 0.000 0.688 269 K N 0.549 120.939 120.400 -0.016 0.000 2.517 269 K HA 0.189 4.509 4.320 -0.000 0.000 0.210 269 K C 0.568 176.967 176.600 -0.334 0.000 1.166 269 K CA -0.133 55.934 56.287 -0.367 0.000 1.030 269 K CB 0.846 33.242 32.500 -0.173 0.000 0.974 269 K HN 0.376 nan 8.250 nan 0.000 0.585 270 H N -0.827 118.068 119.070 -0.292 0.000 2.784 270 H HA 0.151 4.707 4.556 -0.000 0.000 0.273 270 H C 0.410 175.694 175.328 -0.074 0.000 1.112 270 H CA -0.414 55.521 56.048 -0.189 0.000 1.162 270 H CB 1.123 30.817 29.762 -0.113 0.000 1.586 270 H HN -0.062 nan 8.280 nan 0.000 0.548 271 S N 0.826 116.592 115.700 0.110 0.000 2.569 271 S HA -0.095 4.375 4.470 -0.000 0.000 0.274 271 S C 1.113 175.795 174.600 0.137 0.000 1.353 271 S CA -0.122 58.157 58.200 0.131 0.000 1.023 271 S CB 0.887 64.190 63.200 0.171 0.000 0.876 271 S HN 0.284 nan 8.310 nan 0.000 0.540 272 D N 2.002 122.461 120.400 0.098 0.000 2.162 272 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 272 D C 2.323 178.679 176.300 0.095 0.000 0.967 272 D CA 1.578 55.627 54.000 0.081 0.000 0.840 272 D CB -0.266 40.566 40.800 0.053 0.000 0.972 272 D HN 0.760 nan 8.370 nan 0.000 0.482 273 E N 0.296 120.552 120.200 0.093 0.000 2.005 273 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 273 E C 1.944 178.607 176.600 0.104 0.000 1.010 273 E CA 1.648 58.092 56.400 0.073 0.000 0.825 273 E CB -1.604 28.131 29.700 0.059 0.000 0.769 273 E HN 0.561 nan 8.360 nan 0.000 0.456 274 Y N 1.405 121.717 120.300 0.020 0.000 1.931 274 Y HA -0.440 4.110 4.550 0.000 0.000 0.240 274 Y C 2.676 178.585 175.900 0.015 0.000 1.189 274 Y CA 3.532 61.646 58.100 0.022 0.000 1.059 274 Y CB -0.251 38.231 38.460 0.037 0.000 0.880 274 Y HN 0.311 nan 8.280 nan 0.000 0.507 275 K N 0.584 121.275 120.400 0.486 0.000 2.034 275 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 275 K C 1.809 178.489 176.600 0.134 0.000 1.051 275 K CA 2.432 58.904 56.287 0.309 0.000 0.931 275 K CB -0.892 31.701 32.500 0.156 0.000 0.715 275 K HN 0.629 nan 8.250 nan 0.000 0.446 276 I N -0.054 120.567 120.570 0.086 0.000 2.127 276 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 276 I C 2.478 178.598 176.117 0.004 0.000 1.075 276 I CA 1.656 62.979 61.300 0.038 0.000 1.334 276 I CB -0.342 37.676 38.000 0.030 0.000 1.040 276 I HN 0.153 nan 8.210 nan 0.000 0.405 277 R N 0.425 120.910 120.500 -0.024 0.000 2.080 277 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 277 R C 2.454 178.702 176.300 -0.085 0.000 1.137 277 R CA 1.720 57.779 56.100 -0.067 0.000 0.943 277 R CB -0.427 29.805 30.300 -0.113 0.000 0.846 277 R HN 0.170 nan 8.270 nan 0.000 0.431 278 R N 1.397 121.818 120.500 -0.132 0.000 2.112 278 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 278 R C 1.840 178.128 176.300 -0.020 0.000 1.137 278 R CA 2.222 58.259 56.100 -0.106 0.000 0.944 278 R CB -0.746 29.519 30.300 -0.058 0.000 0.857 278 R HN 0.124 nan 8.270 nan 0.000 0.435 279 E N -0.189 120.020 120.200 0.014 0.000 2.333 279 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 279 E C 1.877 178.479 176.600 0.003 0.000 1.007 279 E CA 1.185 57.595 56.400 0.018 0.000 0.845 279 E CB -0.028 29.689 29.700 0.027 0.000 0.766 279 E HN 0.405 nan 8.360 nan 0.000 0.507 280 R N -0.584 119.911 120.500 -0.008 0.000 2.080 280 R HA 0.072 4.412 4.340 -0.000 0.000 0.222 280 R C 2.291 178.582 176.300 -0.014 0.000 1.107 280 R CA 1.032 57.126 56.100 -0.010 0.000 0.980 280 R CB -0.327 29.965 30.300 -0.013 0.000 0.879 280 R HN 0.274 nan 8.270 nan 0.000 0.439 281 N N 0.757 119.443 118.700 -0.024 0.000 2.104 281 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 281 N C 1.274 176.776 175.510 -0.014 0.000 1.024 281 N CA 1.103 54.138 53.050 -0.025 0.000 0.853 281 N CB 0.050 38.513 38.487 -0.040 0.000 1.008 281 N HN 0.170 nan 8.380 nan 0.000 0.424 282 N N 1.179 119.874 118.700 -0.009 0.000 2.069 282 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 282 N C 1.900 177.409 175.510 -0.002 0.000 1.031 282 N CA 1.144 54.193 53.050 -0.002 0.000 0.852 282 N CB -0.424 38.066 38.487 0.006 0.000 1.018 282 N HN 0.417 nan 8.380 nan 0.000 0.423 283 I N 1.195 121.764 120.570 -0.002 0.000 2.127 283 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 283 I C 2.442 178.557 176.117 -0.004 0.000 1.075 283 I CA 1.223 62.522 61.300 -0.002 0.000 1.334 283 I CB -0.591 37.408 38.000 -0.002 0.000 1.040 283 I HN 0.033 nan 8.210 nan 0.000 0.405 284 A N 0.799 123.615 122.820 -0.006 0.000 1.917 284 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 284 A C 2.506 180.087 177.584 -0.006 0.000 1.182 284 A CA 2.208 54.241 52.037 -0.007 0.000 0.633 284 A CB -1.124 17.869 19.000 -0.010 0.000 0.819 284 A HN 0.269 nan 8.150 nan 0.000 0.448 285 V N -0.259 119.652 119.914 -0.006 0.000 2.261 285 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 285 V C 2.637 178.730 176.094 -0.002 0.000 1.047 285 V CA 2.287 64.584 62.300 -0.004 0.000 1.015 285 V CB -0.779 31.043 31.823 -0.003 0.000 0.642 285 V HN 0.550 nan 8.190 nan 0.000 0.446 286 R N 0.023 120.522 120.500 -0.001 0.000 2.112 286 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 286 R C 2.376 178.675 176.300 -0.001 0.000 1.137 286 R CA 2.324 58.424 56.100 -0.000 0.000 0.944 286 R CB -0.514 29.786 30.300 0.000 0.000 0.857 286 R HN 0.570 nan 8.270 nan 0.000 0.435 287 K N 0.422 120.821 120.400 -0.002 0.000 1.988 287 K HA -0.242 4.078 4.320 -0.000 0.000 0.221 287 K C 2.219 178.818 176.600 -0.002 0.000 1.053 287 K CA 2.345 58.631 56.287 -0.002 0.000 0.959 287 K CB -0.516 31.982 32.500 -0.003 0.000 0.728 287 K HN 0.042 nan 8.250 nan 0.000 0.447 288 S N 0.187 115.885 115.700 -0.003 0.000 2.369 288 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 288 S C 2.107 176.707 174.600 -0.001 0.000 1.043 288 S CA 2.026 60.224 58.200 -0.002 0.000 1.074 288 S CB -0.571 62.627 63.200 -0.003 0.000 0.962 288 S HN 0.495 nan 8.310 nan 0.000 0.433 289 R N 1.767 122.267 120.500 -0.001 0.000 2.134 289 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 289 R C 1.762 178.062 176.300 0.001 0.000 1.143 289 R CA 2.588 58.688 56.100 0.001 0.000 0.957 289 R CB -1.362 28.938 30.300 0.001 0.000 0.867 289 R HN 0.510 nan 8.270 nan 0.000 0.441 290 D N 0.173 120.574 120.400 0.001 0.000 2.092 290 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 290 D C 1.675 177.975 176.300 0.001 0.000 0.994 290 D CA 1.681 55.681 54.000 0.001 0.000 0.828 290 D CB -0.309 40.491 40.800 0.000 0.000 0.963 290 D HN 0.389 nan 8.370 nan 0.000 0.450 291 K N 1.057 121.457 120.400 -0.001 0.000 2.001 291 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 291 K C 2.127 178.727 176.600 -0.000 0.000 1.050 291 K CA 1.862 58.148 56.287 -0.001 0.000 0.934 291 K CB -0.196 32.302 32.500 -0.002 0.000 0.718 291 K HN 0.031 nan 8.250 nan 0.000 0.443 292 A N 1.519 124.339 122.820 0.000 0.000 1.865 292 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 292 A C 2.133 179.719 177.584 0.004 0.000 1.191 292 A CA 2.064 54.102 52.037 0.002 0.000 0.623 292 A CB -0.778 18.223 19.000 0.002 0.000 0.826 292 A HN 0.512 nan 8.150 nan 0.000 0.444 293 K N -0.915 119.487 120.400 0.004 0.000 2.089 293 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 293 K C 2.104 178.709 176.600 0.008 0.000 1.048 293 K CA 2.158 58.448 56.287 0.006 0.000 0.926 293 K CB -0.277 32.227 32.500 0.005 0.000 0.714 293 K HN 0.563 nan 8.250 nan 0.000 0.448 294 M N 0.493 120.097 119.600 0.005 0.000 2.077 294 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 294 M C 2.069 178.373 176.300 0.006 0.000 1.070 294 M CA 1.477 56.780 55.300 0.006 0.000 1.125 294 M CB -0.053 32.548 32.600 0.001 0.000 1.339 294 M HN 0.052 nan 8.290 nan 0.000 0.409 295 R N 0.432 120.934 120.500 0.004 0.000 2.096 295 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 295 R C 2.268 178.575 176.300 0.011 0.000 1.139 295 R CA 1.829 57.931 56.100 0.004 0.000 0.952 295 R CB -1.245 29.056 30.300 0.002 0.000 0.854 295 R HN 0.616 nan 8.270 nan 0.000 0.436 296 N N 1.623 120.330 118.700 0.011 0.000 2.037 296 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 296 N C 1.841 177.365 175.510 0.024 0.000 1.034 296 N CA 1.772 54.831 53.050 0.015 0.000 0.861 296 N CB -0.171 38.323 38.487 0.012 0.000 1.039 296 N HN 0.185 nan 8.380 nan 0.000 0.427 297 L N 1.046 122.285 121.223 0.027 0.000 1.971 297 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 297 L C 2.701 179.612 176.870 0.067 0.000 1.072 297 L CA 1.865 56.731 54.840 0.043 0.000 0.758 297 L CB -1.008 41.076 42.059 0.041 0.000 0.889 297 L HN 0.359 nan 8.230 nan 0.000 0.433 298 E N -0.084 120.144 120.200 0.047 0.000 2.169 298 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 298 E C 1.921 178.564 176.600 0.072 0.000 1.016 298 E CA 2.156 58.580 56.400 0.041 0.000 0.817 298 E CB -0.000 29.696 29.700 -0.006 0.000 0.736 298 E HN 0.491 nan 8.360 nan 0.000 0.462 299 T N 0.592 115.176 114.554 0.051 0.000 2.701 299 T HA -0.175 4.175 4.350 -0.000 0.000 0.263 299 T C 1.848 176.584 174.700 0.060 0.000 1.040 299 T CA 1.532 63.659 62.100 0.046 0.000 1.147 299 T CB -0.268 68.616 68.868 0.027 0.000 0.865 299 T HN 0.276 nan 8.240 nan 0.000 0.426 300 Q N -0.166 119.667 119.800 0.054 0.000 2.112 300 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 300 Q C 2.269 178.299 176.000 0.050 0.000 0.987 300 Q CA 1.583 57.408 55.803 0.037 0.000 0.858 300 Q CB -0.223 28.529 28.738 0.024 0.000 0.905 300 Q HN 0.549 nan 8.270 nan 0.000 0.420 301 H N 0.570 119.640 119.070 -0.001 0.000 2.290 301 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 301 H C 1.993 177.321 175.328 -0.001 0.000 1.087 301 H CA 1.845 57.892 56.048 -0.001 0.000 1.291 301 H CB 0.209 29.971 29.762 -0.001 0.000 1.369 301 H HN -0.029 nan 8.280 nan 0.000 0.492 302 K N 0.387 120.903 120.400 0.193 0.000 2.218 302 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 302 K C 2.213 178.853 176.600 0.066 0.000 1.046 302 K CA 0.945 57.300 56.287 0.114 0.000 0.933 302 K CB -0.479 32.059 32.500 0.063 0.000 0.728 302 K HN 0.113 nan 8.250 nan 0.000 0.454 303 V N 0.228 120.168 119.914 0.044 0.000 2.446 303 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 303 V C 2.100 178.194 176.094 0.000 0.000 1.039 303 V CA 1.214 63.525 62.300 0.017 0.000 1.045 303 V CB -0.226 31.602 31.823 0.008 0.000 0.681 303 V HN 0.260 nan 8.190 nan 0.000 0.459 304 L N -0.386 120.822 121.223 -0.025 0.000 1.976 304 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 304 L C 2.482 179.334 176.870 -0.030 0.000 1.071 304 L CA 2.213 57.020 54.840 -0.055 0.000 0.746 304 L CB -0.872 41.106 42.059 -0.134 0.000 0.890 304 L HN 0.376 nan 8.230 nan 0.000 0.432 305 E N 0.565 120.760 120.200 -0.007 0.000 2.170 305 E HA -0.296 4.054 4.350 -0.000 0.000 0.229 305 E C 2.204 178.816 176.600 0.020 0.000 1.074 305 E CA 2.169 58.592 56.400 0.037 0.000 0.930 305 E CB -0.297 29.464 29.700 0.102 0.000 0.806 305 E HN 0.344 nan 8.360 nan 0.000 0.478 306 L N -0.493 120.742 121.223 0.021 0.000 2.083 306 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 306 L C 2.656 179.528 176.870 0.004 0.000 1.083 306 L CA 1.527 56.375 54.840 0.013 0.000 0.752 306 L CB -0.613 41.453 42.059 0.013 0.000 0.899 306 L HN 0.269 nan 8.230 nan 0.000 0.433 307 T N -0.079 114.474 114.554 -0.002 0.000 2.788 307 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 307 T C 1.986 176.681 174.700 -0.007 0.000 1.044 307 T CA 1.362 63.458 62.100 -0.006 0.000 1.139 307 T CB -0.089 68.771 68.868 -0.013 0.000 0.867 307 T HN 0.465 nan 8.240 nan 0.000 0.454 308 A N 1.203 124.018 122.820 -0.009 0.000 1.877 308 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 308 A C 2.181 179.764 177.584 -0.002 0.000 1.186 308 A CA 2.030 54.062 52.037 -0.008 0.000 0.620 308 A CB -0.619 18.375 19.000 -0.009 0.000 0.822 308 A HN 0.447 nan 8.150 nan 0.000 0.443 309 E N 0.627 120.829 120.200 0.002 0.000 2.110 309 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 309 E C 1.829 178.430 176.600 0.002 0.000 0.988 309 E CA 1.668 58.071 56.400 0.004 0.000 0.804 309 E CB -0.482 29.222 29.700 0.007 0.000 0.745 309 E HN 0.714 nan 8.360 nan 0.000 0.458 310 N N -0.359 118.341 118.700 0.001 0.000 2.188 310 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 310 N C 1.505 177.014 175.510 -0.001 0.000 1.018 310 N CA 0.928 53.978 53.050 -0.000 0.000 0.858 310 N CB -0.021 38.465 38.487 -0.000 0.000 0.989 310 N HN 0.096 nan 8.380 nan 0.000 0.426 311 E N 1.643 121.842 120.200 -0.002 0.000 2.028 311 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 311 E C 1.968 178.567 176.600 -0.002 0.000 0.988 311 E CA 0.975 57.374 56.400 -0.003 0.000 0.799 311 E CB -0.131 29.566 29.700 -0.005 0.000 0.755 311 E HN 0.064 nan 8.360 nan 0.000 0.447 312 R N 0.397 120.896 120.500 -0.001 0.000 2.083 312 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 312 R C 2.273 178.572 176.300 -0.000 0.000 1.137 312 R CA 1.170 57.270 56.100 -0.001 0.000 0.951 312 R CB -0.880 29.421 30.300 0.000 0.000 0.851 312 R HN 0.305 nan 8.270 nan 0.000 0.434 313 L N 1.095 122.318 121.223 -0.000 0.000 2.012 313 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 313 L C 2.589 179.458 176.870 -0.001 0.000 1.073 313 L CA 1.955 56.795 54.840 -0.000 0.000 0.748 313 L CB -0.911 41.149 42.059 0.000 0.000 0.891 313 L HN 0.279 nan 8.230 nan 0.000 0.431 314 Q N 0.535 120.334 119.800 -0.001 0.000 2.135 314 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 314 Q C 2.012 178.012 176.000 -0.001 0.000 0.981 314 Q CA 1.945 57.747 55.803 -0.001 0.000 0.856 314 Q CB -0.106 28.631 28.738 -0.001 0.000 0.902 314 Q HN 0.144 nan 8.270 nan 0.000 0.425 315 K N 0.687 121.086 120.400 -0.001 0.000 2.001 315 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 315 K C 1.904 178.503 176.600 -0.001 0.000 1.048 315 K CA 2.017 58.304 56.287 -0.001 0.000 0.932 315 K CB -0.392 32.108 32.500 -0.001 0.000 0.715 315 K HN 0.250 nan 8.250 nan 0.000 0.437 316 K N -0.171 120.228 120.400 -0.001 0.000 2.280 316 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 316 K C 1.498 178.097 176.600 -0.002 0.000 1.047 316 K CA 1.087 57.374 56.287 -0.001 0.000 0.942 316 K CB 0.106 32.605 32.500 -0.001 0.000 0.739 316 K HN 0.022 nan 8.250 nan 0.000 0.457 317 V N 2.359 122.272 119.914 -0.001 0.000 2.407 317 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 317 V C 2.109 178.202 176.094 -0.001 0.000 1.041 317 V CA 2.055 64.354 62.300 -0.002 0.000 1.040 317 V CB -0.354 31.468 31.823 -0.002 0.000 0.671 317 V HN 0.566 nan 8.190 nan 0.000 0.455 318 E N 0.706 120.906 120.200 -0.001 0.000 2.347 318 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 318 E C 2.040 178.640 176.600 -0.000 0.000 1.008 318 E CA 1.134 57.534 56.400 -0.000 0.000 0.852 318 E CB -0.200 29.500 29.700 -0.000 0.000 0.783 318 E HN 0.759 nan 8.360 nan 0.000 0.505 319 Q N 1.574 121.373 119.800 -0.001 0.000 1.984 319 Q HA -0.083 4.257 4.340 -0.000 0.000 0.196 319 Q C 2.294 178.293 176.000 -0.001 0.000 0.975 319 Q CA 0.868 56.670 55.803 -0.001 0.000 0.827 319 Q CB -0.190 28.547 28.738 -0.001 0.000 0.894 319 Q HN 0.384 nan 8.270 nan 0.000 0.438 320 L N 1.879 123.100 121.223 -0.002 0.000 2.450 320 L HA -0.148 4.192 4.340 -0.000 0.000 0.225 320 L C 2.564 179.431 176.870 -0.004 0.000 1.145 320 L CA 1.202 56.040 54.840 -0.004 0.000 0.801 320 L CB -0.486 41.570 42.059 -0.005 0.000 0.924 320 L HN 0.446 nan 8.230 nan 0.000 0.447 321 S N -0.930 114.769 115.700 -0.002 0.000 2.441 321 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 321 S C 2.054 176.654 174.600 0.001 0.000 1.043 321 S CA -0.044 58.155 58.200 -0.002 0.000 0.948 321 S CB 0.001 63.200 63.200 -0.001 0.000 0.810 321 S HN 0.222 nan 8.310 nan 0.000 0.504 322 R N 1.767 122.268 120.500 0.001 0.000 2.075 322 R HA 0.209 4.549 4.340 -0.000 0.000 0.226 322 R C 2.241 178.543 176.300 0.004 0.000 1.114 322 R CA 1.763 57.865 56.100 0.004 0.000 0.972 322 R CB -0.842 29.460 30.300 0.003 0.000 0.869 322 R HN 0.691 nan 8.270 nan 0.000 0.437 323 E N -0.380 119.821 120.200 0.002 0.000 2.106 323 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 323 E C 1.696 178.296 176.600 -0.000 0.000 0.984 323 E CA 1.085 57.486 56.400 0.001 0.000 0.806 323 E CB -0.050 29.649 29.700 -0.001 0.000 0.750 323 E HN 0.347 nan 8.360 nan 0.000 0.458 324 L N -0.158 121.063 121.223 -0.004 0.000 2.446 324 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 324 L C 2.148 179.016 176.870 -0.002 0.000 1.116 324 L CA 0.546 55.380 54.840 -0.010 0.000 0.844 324 L CB 0.117 42.167 42.059 -0.016 0.000 0.970 324 L HN 0.028 nan 8.230 nan 0.000 0.457 325 S N -1.737 113.966 115.700 0.005 0.000 2.478 325 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 325 S C 1.700 176.313 174.600 0.021 0.000 1.008 325 S CA 1.199 59.407 58.200 0.013 0.000 0.928 325 S CB -0.010 63.196 63.200 0.011 0.000 0.781 325 S HN 0.504 nan 8.310 nan 0.000 0.518 326 T N 2.310 116.875 114.554 0.018 0.000 2.814 326 T HA 0.128 4.478 4.350 -0.000 0.000 0.254 326 T C 1.740 176.460 174.700 0.034 0.000 1.037 326 T CA 0.961 63.075 62.100 0.023 0.000 1.143 326 T CB -0.418 68.460 68.868 0.017 0.000 0.866 326 T HN 0.385 nan 8.240 nan 0.000 0.431 327 L N 1.069 122.308 121.223 0.027 0.000 2.079 327 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 327 L C 2.648 179.557 176.870 0.066 0.000 1.081 327 L CA 1.593 56.453 54.840 0.034 0.000 0.752 327 L CB -0.209 41.853 42.059 0.005 0.000 0.896 327 L HN 0.119 nan 8.230 nan 0.000 0.433 328 R N -0.373 120.158 120.500 0.052 0.000 2.148 328 R HA -0.152 4.188 4.340 -0.000 0.000 0.223 328 R C 1.856 178.246 176.300 0.150 0.000 1.088 328 R CA 1.416 57.572 56.100 0.094 0.000 0.985 328 R CB -0.083 30.245 30.300 0.046 0.000 0.880 328 R HN 0.433 nan 8.270 nan 0.000 0.451 329 N N 0.326 119.082 118.700 0.094 0.000 2.142 329 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 329 N C 1.597 177.153 175.510 0.076 0.000 1.023 329 N CA 1.190 54.284 53.050 0.073 0.000 0.852 329 N CB -0.060 38.454 38.487 0.045 0.000 0.998 329 N HN 0.170 nan 8.380 nan 0.000 0.424 330 L N -0.961 120.314 121.223 0.087 0.000 2.056 330 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 330 L C 2.004 178.928 176.870 0.089 0.000 1.078 330 L CA 0.936 55.819 54.840 0.073 0.000 0.749 330 L CB -0.566 41.538 42.059 0.075 0.000 0.901 330 L HN 0.121 nan 8.230 nan 0.000 0.433 331 F N 1.792 121.742 119.950 0.000 0.000 2.031 331 F HA -0.262 4.265 4.527 -0.000 0.000 0.295 331 F C 2.774 178.574 175.800 0.000 0.000 1.133 331 F CA 2.054 60.054 58.000 0.000 0.000 1.188 331 F CB -0.307 38.693 39.000 0.000 0.000 0.974 331 F HN -0.015 nan 8.300 nan 0.000 0.473 332 K N 0.017 120.512 120.400 0.157 0.000 2.020 332 K HA -0.321 3.999 4.320 -0.000 0.000 0.212 332 K C 2.098 178.657 176.600 -0.069 0.000 1.050 332 K CA 2.202 58.511 56.287 0.037 0.000 0.929 332 K CB -1.030 31.545 32.500 0.124 0.000 0.714 332 K HN 0.509 nan 8.250 nan 0.000 0.443 333 Q N 0.693 120.473 119.800 -0.034 0.000 2.398 333 Q HA 0.163 4.503 4.340 -0.000 0.000 0.204 333 Q C -0.029 175.930 176.000 -0.067 0.000 0.932 333 Q CA 0.059 55.836 55.803 -0.043 0.000 0.916 333 Q CB 0.049 28.779 28.738 -0.014 0.000 1.024 333 Q HN 0.349 nan 8.270 nan 0.000 0.504 334 L N 0.000 121.170 121.223 -0.089 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 334 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502