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 1h89_1_B DATA FIRST_RESID 273 DATA SEQUENCE EYKIRRERNN IAVRKSRDKA KMRNLETQHK VLELTAENER LQKKVEQLSR DATA SEQUENCE ELSTLRNLFK QLPE 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 273 E HA 0.000 nan 4.350 nan 0.000 0.291 273 E C 0.000 176.647 176.600 0.079 0.000 1.382 273 E CA 0.000 56.437 56.400 0.061 0.000 0.976 273 E CB 0.000 29.725 29.700 0.041 0.000 0.812 274 Y N 3.180 123.480 120.300 -0.000 0.000 2.062 274 Y HA -0.330 4.220 4.550 -0.000 0.000 0.276 274 Y C 2.254 178.154 175.900 -0.000 0.000 1.189 274 Y CA 2.836 60.935 58.100 -0.000 0.000 1.130 274 Y CB -0.065 38.395 38.460 -0.000 0.000 0.959 274 Y HN 0.079 nan 8.280 nan 0.000 0.499 275 K N 0.391 120.795 120.400 0.006 0.000 2.044 275 K HA -0.241 4.079 4.320 0.000 0.000 0.210 275 K C 2.111 178.627 176.600 -0.140 0.000 1.049 275 K CA 2.342 58.574 56.287 -0.092 0.000 0.927 275 K CB -0.546 31.969 32.500 0.025 0.000 0.713 275 K HN 0.540 nan 8.250 nan 0.000 0.443 276 I N 0.487 121.013 120.570 -0.074 0.000 2.179 276 I HA -0.298 3.872 4.170 0.000 0.000 0.242 276 I C 2.805 178.864 176.117 -0.097 0.000 1.088 276 I CA 1.156 62.417 61.300 -0.065 0.000 1.357 276 I CB -0.362 37.622 38.000 -0.027 0.000 1.051 276 I HN 0.293 nan 8.210 nan 0.000 0.409 277 R N 0.911 121.341 120.500 -0.118 0.000 2.096 277 R HA -0.222 4.118 4.340 0.000 0.000 0.240 277 R C 2.537 178.733 176.300 -0.173 0.000 1.139 277 R CA 1.580 57.606 56.100 -0.123 0.000 0.952 277 R CB -0.091 30.144 30.300 -0.108 0.000 0.854 277 R HN 0.174 nan 8.270 nan 0.000 0.436 278 R N 1.017 121.336 120.500 -0.302 0.000 2.096 278 R HA -0.133 4.207 4.340 0.000 0.000 0.229 278 R C 2.207 178.416 176.300 -0.152 0.000 1.134 278 R CA 2.029 57.965 56.100 -0.274 0.000 0.917 278 R CB -1.078 28.987 30.300 -0.392 0.000 0.832 278 R HN 0.468 nan 8.270 nan 0.000 0.430 279 E N 0.273 120.394 120.200 -0.133 0.000 2.108 279 E HA -0.249 4.101 4.350 0.000 0.000 0.203 279 E C 2.225 178.786 176.600 -0.064 0.000 1.022 279 E CA 1.701 58.053 56.400 -0.080 0.000 0.823 279 E CB -0.165 29.497 29.700 -0.064 0.000 0.744 279 E HN 0.282 nan 8.360 nan 0.000 0.456 280 R N 0.335 120.796 120.500 -0.065 0.000 2.081 280 R HA -0.102 4.238 4.340 0.000 0.000 0.235 280 R C 2.374 178.647 176.300 -0.046 0.000 1.131 280 R CA 1.255 57.327 56.100 -0.048 0.000 0.960 280 R CB -0.375 29.899 30.300 -0.043 0.000 0.856 280 R HN 0.263 nan 8.270 nan 0.000 0.436 281 N N 0.773 119.438 118.700 -0.058 0.000 2.120 281 N HA -0.155 4.585 4.740 0.000 0.000 0.188 281 N C 1.167 176.653 175.510 -0.040 0.000 1.024 281 N CA 1.104 54.125 53.050 -0.048 0.000 0.852 281 N CB -0.022 38.431 38.487 -0.057 0.000 1.003 281 N HN 0.197 nan 8.380 nan 0.000 0.424 282 N N 1.160 119.832 118.700 -0.047 0.000 2.289 282 N HA -0.091 4.649 4.740 0.000 0.000 0.184 282 N C 1.823 177.316 175.510 -0.028 0.000 1.016 282 N CA 0.613 53.642 53.050 -0.036 0.000 0.872 282 N CB -0.189 38.274 38.487 -0.039 0.000 0.973 282 N HN 0.444 nan 8.380 nan 0.000 0.433 283 I N 0.663 121.216 120.570 -0.029 0.000 2.406 283 I HA -0.132 4.038 4.170 0.000 0.000 0.249 283 I C 2.237 178.342 176.117 -0.019 0.000 1.122 283 I CA 0.560 61.847 61.300 -0.023 0.000 1.431 283 I CB -0.177 37.809 38.000 -0.023 0.000 1.087 283 I HN 0.040 nan 8.210 nan 0.000 0.424 284 A N 0.415 123.222 122.820 -0.021 0.000 1.898 284 A HA -0.138 4.182 4.320 0.000 0.000 0.216 284 A C 2.404 179.979 177.584 -0.015 0.000 1.181 284 A CA 1.439 53.466 52.037 -0.017 0.000 0.620 284 A CB -0.901 18.088 19.000 -0.018 0.000 0.819 284 A HN 0.219 nan 8.150 nan 0.000 0.442 285 V N -0.077 119.828 119.914 -0.016 0.000 2.407 285 V HA -0.247 3.873 4.120 0.000 0.000 0.248 285 V C 2.653 178.740 176.094 -0.011 0.000 1.055 285 V CA 2.333 64.625 62.300 -0.013 0.000 1.049 285 V CB -0.749 31.066 31.823 -0.014 0.000 0.662 285 V HN 0.663 nan 8.190 nan 0.000 0.455 286 R N 0.222 120.715 120.500 -0.013 0.000 2.062 286 R HA -0.166 4.174 4.340 0.000 0.000 0.229 286 R C 2.442 178.736 176.300 -0.010 0.000 1.128 286 R CA 1.836 57.929 56.100 -0.011 0.000 0.960 286 R CB -0.253 30.040 30.300 -0.012 0.000 0.855 286 R HN 0.466 nan 8.270 nan 0.000 0.432 287 K N -0.186 120.207 120.400 -0.011 0.000 2.032 287 K HA -0.142 4.178 4.320 0.000 0.000 0.209 287 K C 2.128 178.722 176.600 -0.009 0.000 1.048 287 K CA 1.835 58.116 56.287 -0.010 0.000 0.927 287 K CB -0.257 32.236 32.500 -0.011 0.000 0.712 287 K HN 0.087 nan 8.250 nan 0.000 0.441 288 S N 0.297 115.991 115.700 -0.009 0.000 2.370 288 S HA -0.131 4.339 4.470 0.000 0.000 0.226 288 S C 1.948 176.543 174.600 -0.007 0.000 1.033 288 S CA 1.296 59.491 58.200 -0.008 0.000 1.011 288 S CB -0.125 63.071 63.200 -0.007 0.000 0.852 288 S HN 0.369 nan 8.310 nan 0.000 0.457 289 R N 0.485 120.981 120.500 -0.007 0.000 2.090 289 R HA -0.006 4.334 4.340 0.000 0.000 0.228 289 R C 1.967 178.263 176.300 -0.007 0.000 1.110 289 R CA 1.467 57.563 56.100 -0.006 0.000 0.973 289 R CB -0.351 29.945 30.300 -0.006 0.000 0.869 289 R HN 0.435 nan 8.270 nan 0.000 0.440 290 D N 0.722 121.117 120.400 -0.008 0.000 2.144 290 D HA -0.174 4.466 4.640 0.000 0.000 0.199 290 D C 1.671 177.964 176.300 -0.010 0.000 0.984 290 D CA 1.128 55.122 54.000 -0.010 0.000 0.834 290 D CB -0.040 40.754 40.800 -0.010 0.000 0.955 290 D HN 0.175 nan 8.370 nan 0.000 0.465 291 K N 0.807 121.202 120.400 -0.010 0.000 1.991 291 K HA -0.135 4.185 4.320 0.000 0.000 0.212 291 K C 2.086 178.681 176.600 -0.009 0.000 1.049 291 K CA 1.465 57.746 56.287 -0.010 0.000 0.932 291 K CB -0.094 32.401 32.500 -0.009 0.000 0.717 291 K HN 0.007 nan 8.250 nan 0.000 0.441 292 A N 1.107 123.922 122.820 -0.007 0.000 1.933 292 A HA -0.200 4.120 4.320 0.000 0.000 0.218 292 A C 2.006 179.587 177.584 -0.005 0.000 1.175 292 A CA 1.862 53.896 52.037 -0.005 0.000 0.628 292 A CB -0.421 18.577 19.000 -0.004 0.000 0.814 292 A HN 0.368 nan 8.150 nan 0.000 0.444 293 K N -1.122 119.274 120.400 -0.007 0.000 2.147 293 K HA -0.036 4.284 4.320 0.000 0.000 0.205 293 K C 2.021 178.615 176.600 -0.011 0.000 1.049 293 K CA 1.502 57.785 56.287 -0.007 0.000 0.936 293 K CB -0.193 32.302 32.500 -0.007 0.000 0.722 293 K HN 0.580 nan 8.250 nan 0.000 0.446 294 M N -0.236 119.355 119.600 -0.015 0.000 2.160 294 M HA -0.123 4.357 4.480 0.000 0.000 0.264 294 M C 2.217 178.504 176.300 -0.022 0.000 1.073 294 M CA 1.266 56.552 55.300 -0.023 0.000 1.142 294 M CB -0.029 32.556 32.600 -0.025 0.000 1.358 294 M HN 0.013 nan 8.290 nan 0.000 0.422 295 R N 0.447 120.938 120.500 -0.014 0.000 2.103 295 R HA -0.187 4.153 4.340 0.000 0.000 0.242 295 R C 1.733 178.031 176.300 -0.002 0.000 1.142 295 R CA 2.190 58.285 56.100 -0.008 0.000 0.960 295 R CB -0.285 30.012 30.300 -0.005 0.000 0.858 295 R HN 0.485 nan 8.270 nan 0.000 0.439 296 N N 0.463 119.163 118.700 -0.000 0.000 2.166 296 N HA -0.161 4.579 4.740 0.000 0.000 0.186 296 N C 1.841 177.358 175.510 0.013 0.000 1.019 296 N CA 1.187 54.241 53.050 0.007 0.000 0.856 296 N CB -0.127 38.364 38.487 0.006 0.000 0.993 296 N HN 0.292 nan 8.380 nan 0.000 0.426 297 L N 1.528 122.752 121.223 0.001 0.000 2.005 297 L HA -0.128 4.212 4.340 0.000 0.000 0.207 297 L C 2.203 179.071 176.870 -0.003 0.000 1.072 297 L CA 1.220 56.059 54.840 -0.001 0.000 0.744 297 L CB -0.449 41.587 42.059 -0.038 0.000 0.895 297 L HN 0.184 nan 8.230 nan 0.000 0.433 298 E N -0.507 119.674 120.200 -0.032 0.000 2.097 298 E HA -0.223 4.127 4.350 0.000 0.000 0.196 298 E C 2.025 178.652 176.600 0.045 0.000 1.000 298 E CA 1.911 58.296 56.400 -0.024 0.000 0.804 298 E CB -0.202 29.482 29.700 -0.026 0.000 0.740 298 E HN 0.458 nan 8.360 nan 0.000 0.454 299 T N 1.249 115.825 114.554 0.036 0.000 2.684 299 T HA -0.208 4.142 4.350 0.000 0.000 0.267 299 T C 1.857 176.595 174.700 0.063 0.000 1.036 299 T CA 1.416 63.542 62.100 0.042 0.000 1.148 299 T CB -0.246 68.638 68.868 0.026 0.000 0.863 299 T HN 0.205 nan 8.240 nan 0.000 0.436 300 Q N -0.221 119.623 119.800 0.073 0.000 2.197 300 Q HA -0.157 4.183 4.340 0.000 0.000 0.207 300 Q C 2.176 178.239 176.000 0.105 0.000 0.984 300 Q CA 1.289 57.139 55.803 0.078 0.000 0.869 300 Q CB -0.184 28.605 28.738 0.086 0.000 0.906 300 Q HN 0.678 nan 8.270 nan 0.000 0.426 301 H N 0.133 119.203 119.070 -0.000 0.000 2.363 301 H HA -0.010 4.546 4.556 0.000 0.000 0.301 301 H C 1.948 177.276 175.328 -0.000 0.000 1.074 301 H CA 0.942 56.989 56.048 -0.000 0.000 1.354 301 H CB 0.354 30.116 29.762 -0.000 0.000 1.397 301 H HN 0.117 nan 8.280 nan 0.000 0.516 302 K N 0.477 120.947 120.400 0.117 0.000 2.103 302 K HA -0.118 4.202 4.320 0.000 0.000 0.207 302 K C 2.139 178.752 176.600 0.023 0.000 1.048 302 K CA 0.986 57.307 56.287 0.057 0.000 0.930 302 K CB 0.006 32.533 32.500 0.045 0.000 0.716 302 K HN 0.028 nan 8.250 nan 0.000 0.444 303 V N 1.691 121.616 119.914 0.018 0.000 2.392 303 V HA -0.270 3.850 4.120 0.000 0.000 0.249 303 V C 2.131 178.214 176.094 -0.019 0.000 1.059 303 V CA 1.583 63.883 62.300 0.000 0.000 1.051 303 V CB -0.320 31.503 31.823 0.001 0.000 0.658 303 V HN 0.299 nan 8.190 nan 0.000 0.455 304 L N -0.689 120.508 121.223 -0.045 0.000 2.007 304 L HA -0.155 4.185 4.340 0.000 0.000 0.205 304 L C 2.530 179.370 176.870 -0.050 0.000 1.073 304 L CA 1.727 56.524 54.840 -0.071 0.000 0.744 304 L CB -0.767 41.201 42.059 -0.152 0.000 0.898 304 L HN 0.318 nan 8.230 nan 0.000 0.435 305 E N 0.456 120.631 120.200 -0.041 0.000 2.035 305 E HA -0.279 4.071 4.350 0.000 0.000 0.204 305 E C 2.276 178.870 176.600 -0.010 0.000 1.025 305 E CA 1.621 58.011 56.400 -0.017 0.000 0.835 305 E CB -0.353 29.351 29.700 0.007 0.000 0.764 305 E HN 0.340 nan 8.360 nan 0.000 0.457 306 L N 0.665 121.886 121.223 -0.003 0.000 1.978 306 L HA -0.269 4.071 4.340 0.000 0.000 0.218 306 L C 2.706 179.573 176.870 -0.006 0.000 1.075 306 L CA 1.758 56.596 54.840 -0.002 0.000 0.767 306 L CB -1.058 41.002 42.059 0.002 0.000 0.890 306 L HN 0.258 nan 8.230 nan 0.000 0.434 307 T N -0.144 114.404 114.554 -0.010 0.000 2.685 307 T HA -0.277 4.073 4.350 0.000 0.000 0.268 307 T C 1.898 176.591 174.700 -0.011 0.000 1.034 307 T CA 1.594 63.688 62.100 -0.011 0.000 1.149 307 T CB -0.303 68.556 68.868 -0.015 0.000 0.860 307 T HN 0.516 nan 8.240 nan 0.000 0.449 308 A N 1.077 123.888 122.820 -0.015 0.000 1.855 308 A HA -0.076 4.244 4.320 0.000 0.000 0.215 308 A C 2.188 179.767 177.584 -0.008 0.000 1.191 308 A CA 1.957 53.986 52.037 -0.013 0.000 0.613 308 A CB -0.663 18.326 19.000 -0.018 0.000 0.829 308 A HN 0.480 nan 8.150 nan 0.000 0.442 309 E N 0.655 120.851 120.200 -0.006 0.000 2.013 309 E HA -0.238 4.112 4.350 0.000 0.000 0.202 309 E C 1.766 178.365 176.600 -0.002 0.000 1.018 309 E CA 2.021 58.419 56.400 -0.003 0.000 0.834 309 E CB -0.512 29.188 29.700 -0.000 0.000 0.770 309 E HN 0.518 nan 8.360 nan 0.000 0.459 310 N N 0.399 119.098 118.700 -0.002 0.000 2.182 310 N HA -0.213 4.527 4.740 0.000 0.000 0.192 310 N C 1.534 177.043 175.510 -0.002 0.000 1.007 310 N CA 1.452 54.501 53.050 -0.002 0.000 0.873 310 N CB -0.215 38.271 38.487 -0.002 0.000 0.998 310 N HN 0.230 nan 8.380 nan 0.000 0.436 311 E N 0.853 121.051 120.200 -0.004 0.000 2.046 311 E HA -0.142 4.208 4.350 0.000 0.000 0.190 311 E C 1.966 178.564 176.600 -0.003 0.000 0.982 311 E CA 0.917 57.315 56.400 -0.004 0.000 0.800 311 E CB -0.065 29.631 29.700 -0.006 0.000 0.756 311 E HN 0.564 nan 8.360 nan 0.000 0.449 312 R N 0.365 120.864 120.500 -0.003 0.000 2.096 312 R HA -0.060 4.280 4.340 0.000 0.000 0.235 312 R C 2.609 178.909 176.300 -0.000 0.000 1.127 312 R CA 1.246 57.345 56.100 -0.001 0.000 0.968 312 R CB -0.694 29.605 30.300 -0.001 0.000 0.861 312 R HN 0.140 nan 8.270 nan 0.000 0.440 313 L N 0.762 121.985 121.223 -0.000 0.000 1.976 313 L HA -0.165 4.175 4.340 0.000 0.000 0.209 313 L C 2.940 179.811 176.870 0.001 0.000 1.071 313 L CA 1.825 56.665 54.840 0.001 0.000 0.746 313 L CB -0.647 41.412 42.059 0.001 0.000 0.890 313 L HN 0.317 nan 8.230 nan 0.000 0.432 314 Q N 0.211 120.011 119.800 0.000 0.000 2.197 314 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 314 Q C 2.119 178.120 176.000 0.001 0.000 0.984 314 Q CA 1.737 57.540 55.803 0.000 0.000 0.869 314 Q CB 0.104 28.842 28.738 -0.001 0.000 0.906 314 Q HN 0.317 nan 8.270 nan 0.000 0.426 315 K N -0.262 120.138 120.400 0.000 0.000 2.007 315 K HA -0.152 4.168 4.320 0.000 0.000 0.206 315 K C 2.070 178.671 176.600 0.002 0.000 1.047 315 K CA 1.356 57.643 56.287 0.001 0.000 0.937 315 K CB -0.076 32.424 32.500 0.000 0.000 0.718 315 K HN 0.024 nan 8.250 nan 0.000 0.438 316 K N 0.895 121.296 120.400 0.002 0.000 2.063 316 K HA -0.131 4.189 4.320 0.000 0.000 0.208 316 K C 1.864 178.466 176.600 0.003 0.000 1.048 316 K CA 1.058 57.347 56.287 0.003 0.000 0.928 316 K CB -0.003 32.498 32.500 0.003 0.000 0.713 316 K HN -0.090 nan 8.250 nan 0.000 0.442 317 V N 1.499 121.415 119.914 0.003 0.000 2.407 317 V HA -0.247 3.873 4.120 0.000 0.000 0.248 317 V C 1.978 178.075 176.094 0.004 0.000 1.055 317 V CA 1.919 64.221 62.300 0.003 0.000 1.049 317 V CB -0.407 31.417 31.823 0.002 0.000 0.662 317 V HN 0.405 nan 8.190 nan 0.000 0.455 318 E N -0.342 119.860 120.200 0.003 0.000 2.007 318 E HA -0.296 4.054 4.350 0.000 0.000 0.194 318 E C 2.267 178.870 176.600 0.005 0.000 0.999 318 E CA 1.568 57.970 56.400 0.004 0.000 0.811 318 E CB -0.255 29.447 29.700 0.003 0.000 0.762 318 E HN 0.624 nan 8.360 nan 0.000 0.450 319 Q N 0.979 120.782 119.800 0.005 0.000 1.978 319 Q HA -0.262 4.078 4.340 0.000 0.000 0.211 319 Q C 2.393 178.397 176.000 0.008 0.000 1.013 319 Q CA 1.849 57.655 55.803 0.006 0.000 0.869 319 Q CB -0.365 28.376 28.738 0.005 0.000 0.953 319 Q HN 0.287 nan 8.270 nan 0.000 0.415 320 L N 0.398 121.625 121.223 0.008 0.000 2.021 320 L HA -0.260 4.080 4.340 0.000 0.000 0.215 320 L C 2.692 179.568 176.870 0.011 0.000 1.074 320 L CA 1.598 56.444 54.840 0.010 0.000 0.760 320 L CB -0.593 41.471 42.059 0.008 0.000 0.889 320 L HN 0.259 nan 8.230 nan 0.000 0.433 321 S N -0.691 115.014 115.700 0.009 0.000 2.383 321 S HA -0.185 4.285 4.470 0.000 0.000 0.229 321 S C 1.999 176.606 174.600 0.011 0.000 1.030 321 S CA 1.256 59.461 58.200 0.009 0.000 1.002 321 S CB -0.210 62.994 63.200 0.006 0.000 0.829 321 S HN 0.391 nan 8.310 nan 0.000 0.467 322 R N 1.003 121.510 120.500 0.011 0.000 2.057 322 R HA -0.024 4.316 4.340 0.000 0.000 0.229 322 R C 2.338 178.648 176.300 0.017 0.000 1.136 322 R CA 1.322 57.429 56.100 0.012 0.000 0.952 322 R CB -0.385 29.921 30.300 0.010 0.000 0.848 322 R HN 0.497 nan 8.270 nan 0.000 0.430 323 E N 0.819 121.029 120.200 0.017 0.000 2.130 323 E HA -0.229 4.121 4.350 0.000 0.000 0.196 323 E C 1.963 178.582 176.600 0.031 0.000 0.998 323 E CA 1.080 57.493 56.400 0.021 0.000 0.806 323 E CB -0.138 29.574 29.700 0.019 0.000 0.738 323 E HN 0.091 nan 8.360 nan 0.000 0.459 324 L N 0.605 121.845 121.223 0.028 0.000 2.005 324 L HA -0.116 4.224 4.340 0.000 0.000 0.207 324 L C 2.386 179.280 176.870 0.039 0.000 1.072 324 L CA 1.751 56.612 54.840 0.034 0.000 0.744 324 L CB -0.698 41.374 42.059 0.021 0.000 0.895 324 L HN -0.066 nan 8.230 nan 0.000 0.433 325 S N -1.667 114.050 115.700 0.029 0.000 2.400 325 S HA -0.187 4.283 4.470 0.000 0.000 0.232 325 S C 1.815 176.439 174.600 0.039 0.000 1.025 325 S CA 1.674 59.891 58.200 0.029 0.000 0.993 325 S CB -0.307 62.904 63.200 0.019 0.000 0.808 325 S HN 0.662 nan 8.310 nan 0.000 0.478 326 T N 2.326 116.902 114.554 0.037 0.000 2.639 326 T HA -0.040 4.310 4.350 0.000 0.000 0.261 326 T C 1.689 176.425 174.700 0.060 0.000 1.053 326 T CA 1.331 63.454 62.100 0.038 0.000 1.158 326 T CB -0.605 68.278 68.868 0.027 0.000 0.863 326 T HN 0.277 nan 8.240 nan 0.000 0.413 327 L N 1.403 122.671 121.223 0.075 0.000 2.089 327 L HA -0.147 4.193 4.340 0.000 0.000 0.213 327 L C 2.444 179.455 176.870 0.235 0.000 1.079 327 L CA 1.750 56.666 54.840 0.127 0.000 0.758 327 L CB -0.492 41.655 42.059 0.146 0.000 0.891 327 L HN 0.137 nan 8.230 nan 0.000 0.433 328 R N -0.805 119.798 120.500 0.172 0.000 2.070 328 R HA -0.161 4.179 4.340 0.000 0.000 0.232 328 R C 2.057 178.455 176.300 0.163 0.000 1.138 328 R CA 1.739 57.937 56.100 0.162 0.000 0.936 328 R CB -0.606 29.730 30.300 0.060 0.000 0.839 328 R HN 0.415 nan 8.270 nan 0.000 0.429 329 N N 0.716 119.475 118.700 0.099 0.000 2.192 329 N HA -0.182 4.558 4.740 0.000 0.000 0.188 329 N C 1.519 177.078 175.510 0.081 0.000 1.013 329 N CA 0.762 53.857 53.050 0.074 0.000 0.863 329 N CB -0.165 38.349 38.487 0.045 0.000 0.990 329 N HN 0.052 nan 8.380 nan 0.000 0.430 330 L N -0.500 120.774 121.223 0.085 0.000 1.994 330 L HA -0.030 4.310 4.340 0.000 0.000 0.208 330 L C 1.614 178.509 176.870 0.042 0.000 1.071 330 L CA 1.529 56.385 54.840 0.028 0.000 0.745 330 L CB -0.744 41.299 42.059 -0.027 0.000 0.892 330 L HN 0.093 nan 8.230 nan 0.000 0.431 331 F N 0.086 120.036 119.950 -0.000 0.000 2.046 331 F HA -0.276 4.251 4.527 0.000 0.000 0.297 331 F C 2.377 178.177 175.800 -0.000 0.000 1.123 331 F CA 1.809 59.809 58.000 -0.000 0.000 1.199 331 F CB -0.408 38.592 39.000 -0.000 0.000 0.972 331 F HN -0.029 nan 8.300 nan 0.000 0.474 332 K N 0.172 120.705 120.400 0.222 0.000 2.589 332 K HA -0.193 4.127 4.320 0.000 0.000 0.195 332 K C 1.463 178.109 176.600 0.076 0.000 1.042 332 K CA 0.748 57.104 56.287 0.115 0.000 0.940 332 K CB -0.277 32.269 32.500 0.077 0.000 0.776 332 K HN 0.171 nan 8.250 nan 0.000 0.487 333 Q N -0.736 119.105 119.800 0.068 0.000 2.281 333 Q HA 0.262 4.602 4.340 0.000 0.000 0.215 333 Q C -0.485 175.527 176.000 0.021 0.000 0.867 333 Q CA 0.064 55.886 55.803 0.033 0.000 0.940 333 Q CB 0.517 29.265 28.738 0.016 0.000 1.111 333 Q HN 0.191 nan 8.270 nan 0.000 0.513 334 L N 3.107 124.348 121.223 0.029 0.000 2.349 334 L HA 0.349 4.690 4.340 0.000 0.000 0.275 334 L C -1.771 175.116 176.870 0.028 0.000 1.115 334 L CA -1.603 53.246 54.840 0.014 0.000 0.820 334 L CB 0.400 42.463 42.059 0.007 0.000 1.135 334 L HN 0.148 nan 8.230 nan 0.000 0.445 335 P HA 0.195 nan 4.420 nan 0.000 0.282 335 P C -0.418 176.895 177.300 0.021 0.000 1.249 335 P CA -0.631 62.479 63.100 0.017 0.000 0.806 335 P CB 1.028 32.734 31.700 0.009 0.000 0.984 336 E N 0.000 120.213 120.200 0.021 0.000 2.725 336 E HA 0.000 4.350 4.350 0.000 0.000 0.291 336 E CA 0.000 56.413 56.400 0.022 0.000 0.976 336 E CB 0.000 29.710 29.700 0.017 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440