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 1h88_1_A DATA FIRST_RESID 267 DATA SEQUENCE VDKHSDEYKI RRERNNIAVR KSRDKAKMRN LETQHKVLEL TAENERLQKK DATA SEQUENCE VEQLSRELST LRNLFKQLPE 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 267 V HA 0.000 nan 4.120 nan 0.000 0.000 267 V C 0.000 176.040 176.094 -0.089 0.000 0.000 267 V CA 0.000 62.283 62.300 -0.029 0.000 0.000 267 V CB 0.000 31.830 31.823 0.012 0.000 0.000 268 D N 2.119 122.474 120.400 -0.076 0.000 2.312 268 D HA 0.287 4.927 4.640 0.000 0.000 0.252 268 D C 0.881 177.070 176.300 -0.184 0.000 1.150 268 D CA -0.074 53.868 54.000 -0.096 0.000 0.870 268 D CB 1.571 42.347 40.800 -0.040 0.000 1.153 268 D HN 0.549 nan 8.370 nan 0.000 0.457 269 K N 2.201 122.418 120.400 -0.305 0.000 2.504 269 K HA -0.100 4.220 4.320 0.000 0.000 0.195 269 K C 0.820 177.325 176.600 -0.159 0.000 1.036 269 K CA 0.568 56.470 56.287 -0.641 0.000 0.984 269 K CB 0.143 32.266 32.500 -0.628 0.000 0.788 269 K HN 0.484 nan 8.250 nan 0.000 0.488 270 H N 0.270 119.273 119.070 -0.113 0.000 2.544 270 H HA 0.030 4.586 4.556 0.000 0.000 0.269 270 H C 0.390 175.733 175.328 0.025 0.000 0.970 270 H CA 0.186 56.224 56.048 -0.017 0.000 1.219 270 H CB 0.164 29.912 29.762 -0.023 0.000 1.421 270 H HN 0.049 nan 8.280 nan 0.000 0.555 271 S N 0.908 116.683 115.700 0.125 0.000 2.515 271 S HA -0.062 4.408 4.470 0.000 0.000 0.285 271 S C 0.871 175.544 174.600 0.123 0.000 1.265 271 S CA -0.414 57.850 58.200 0.106 0.000 1.079 271 S CB 0.690 63.941 63.200 0.085 0.000 0.877 271 S HN 0.253 nan 8.310 nan 0.000 0.493 272 D N 2.055 122.507 120.400 0.086 0.000 2.280 272 D HA -0.188 4.452 4.640 0.000 0.000 0.206 272 D C 1.577 177.919 176.300 0.070 0.000 0.988 272 D CA 1.418 55.459 54.000 0.068 0.000 0.886 272 D CB 0.011 40.837 40.800 0.043 0.000 0.914 272 D HN 0.930 nan 8.370 nan 0.000 0.473 273 E N -0.414 119.836 120.200 0.084 0.000 2.106 273 E HA -0.207 4.143 4.350 0.000 0.000 0.192 273 E C 2.034 178.693 176.600 0.098 0.000 0.984 273 E CA 0.509 56.953 56.400 0.074 0.000 0.806 273 E CB -0.078 29.665 29.700 0.072 0.000 0.750 273 E HN 0.309 nan 8.360 nan 0.000 0.458 274 Y N 1.684 121.988 120.300 0.006 0.000 2.114 274 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 274 Y C 1.967 177.863 175.900 -0.006 0.000 1.143 274 Y CA 2.154 60.255 58.100 0.002 0.000 1.135 274 Y CB -0.102 38.363 38.460 0.007 0.000 0.980 274 Y HN -0.094 nan 8.280 nan 0.000 0.499 275 K N -0.129 120.315 120.400 0.073 0.000 2.032 275 K HA -0.279 4.042 4.320 0.000 0.000 0.218 275 K C 1.957 178.489 176.600 -0.114 0.000 1.054 275 K CA 2.264 58.526 56.287 -0.041 0.000 0.941 275 K CB -0.772 31.743 32.500 0.025 0.000 0.720 275 K HN 0.358 nan 8.250 nan 0.000 0.449 276 I N 1.534 122.068 120.570 -0.061 0.000 2.127 276 I HA -0.260 3.910 4.170 0.000 0.000 0.241 276 I C 2.080 178.139 176.117 -0.097 0.000 1.075 276 I CA 1.494 62.757 61.300 -0.062 0.000 1.334 276 I CB -0.181 37.802 38.000 -0.028 0.000 1.040 276 I HN 0.086 nan 8.210 nan 0.000 0.405 277 R N 0.592 121.026 120.500 -0.111 0.000 2.113 277 R HA -0.181 4.159 4.340 0.000 0.000 0.244 277 R C 2.317 178.508 176.300 -0.181 0.000 1.142 277 R CA 1.327 57.352 56.100 -0.124 0.000 0.953 277 R CB -1.252 28.980 30.300 -0.113 0.000 0.860 277 R HN 0.366 nan 8.270 nan 0.000 0.438 278 R N 0.815 121.127 120.500 -0.313 0.000 2.070 278 R HA -0.106 4.234 4.340 0.000 0.000 0.232 278 R C 2.174 178.372 176.300 -0.169 0.000 1.138 278 R CA 1.407 57.325 56.100 -0.304 0.000 0.936 278 R CB -0.842 29.176 30.300 -0.469 0.000 0.839 278 R HN 0.500 nan 8.270 nan 0.000 0.429 279 E N 0.380 120.495 120.200 -0.142 0.000 2.114 279 E HA -0.237 4.113 4.350 0.000 0.000 0.199 279 E C 1.894 178.453 176.600 -0.069 0.000 1.008 279 E CA 1.265 57.613 56.400 -0.087 0.000 0.810 279 E CB 0.115 29.774 29.700 -0.067 0.000 0.739 279 E HN 0.052 nan 8.360 nan 0.000 0.456 280 R N 0.646 121.103 120.500 -0.072 0.000 2.073 280 R HA -0.119 4.221 4.340 0.000 0.000 0.234 280 R C 2.205 178.475 176.300 -0.050 0.000 1.134 280 R CA 1.374 57.442 56.100 -0.053 0.000 0.952 280 R CB -1.297 28.974 30.300 -0.049 0.000 0.850 280 R HN 0.419 nan 8.270 nan 0.000 0.433 281 N N 1.005 119.667 118.700 -0.064 0.000 2.250 281 N HA -0.118 4.622 4.740 0.000 0.000 0.181 281 N C 1.165 176.648 175.510 -0.046 0.000 1.017 281 N CA 0.732 53.751 53.050 -0.052 0.000 0.866 281 N CB 0.002 38.454 38.487 -0.059 0.000 0.985 281 N HN 0.084 nan 8.380 nan 0.000 0.429 282 N N 1.805 120.472 118.700 -0.055 0.000 2.007 282 N HA -0.138 4.602 4.740 0.000 0.000 0.197 282 N C 2.006 177.498 175.510 -0.031 0.000 1.050 282 N CA 1.248 54.273 53.050 -0.043 0.000 0.856 282 N CB -0.690 37.770 38.487 -0.047 0.000 1.050 282 N HN 0.325 nan 8.380 nan 0.000 0.423 283 I N 1.066 121.617 120.570 -0.032 0.000 2.145 283 I HA -0.334 3.836 4.170 0.000 0.000 0.244 283 I C 2.246 178.351 176.117 -0.020 0.000 1.075 283 I CA 1.510 62.796 61.300 -0.024 0.000 1.332 283 I CB -0.444 37.541 38.000 -0.024 0.000 1.033 283 I HN 0.121 nan 8.210 nan 0.000 0.410 284 A N 0.088 122.895 122.820 -0.022 0.000 1.978 284 A HA -0.142 4.178 4.320 0.000 0.000 0.220 284 A C 2.452 180.026 177.584 -0.016 0.000 1.170 284 A CA 1.696 53.722 52.037 -0.018 0.000 0.636 284 A CB -0.842 18.146 19.000 -0.020 0.000 0.810 284 A HN 0.272 nan 8.150 nan 0.000 0.448 285 V N -0.398 119.505 119.914 -0.018 0.000 2.244 285 V HA -0.223 3.898 4.120 0.000 0.000 0.244 285 V C 2.587 178.674 176.094 -0.011 0.000 1.042 285 V CA 2.276 64.568 62.300 -0.014 0.000 1.006 285 V CB -0.659 31.155 31.823 -0.016 0.000 0.641 285 V HN 0.647 nan 8.190 nan 0.000 0.446 286 R N 0.028 120.521 120.500 -0.012 0.000 2.170 286 R HA -0.238 4.102 4.340 0.000 0.000 0.242 286 R C 2.280 178.575 176.300 -0.008 0.000 1.145 286 R CA 1.982 58.076 56.100 -0.010 0.000 0.984 286 R CB -0.250 30.043 30.300 -0.011 0.000 0.869 286 R HN 0.526 nan 8.270 nan 0.000 0.455 287 K N -0.904 119.491 120.400 -0.009 0.000 2.044 287 K HA -0.061 4.259 4.320 0.000 0.000 0.204 287 K C 2.101 178.698 176.600 -0.005 0.000 1.049 287 K CA 1.501 57.784 56.287 -0.007 0.000 0.945 287 K CB -0.205 32.290 32.500 -0.008 0.000 0.724 287 K HN 0.070 nan 8.250 nan 0.000 0.440 288 S N 0.526 116.222 115.700 -0.006 0.000 2.359 288 S HA -0.145 4.325 4.470 0.000 0.000 0.224 288 S C 2.006 176.604 174.600 -0.004 0.000 1.035 288 S CA 1.357 59.554 58.200 -0.005 0.000 1.018 288 S CB -0.159 63.038 63.200 -0.005 0.000 0.876 288 S HN 0.345 nan 8.310 nan 0.000 0.448 289 R N 0.625 121.122 120.500 -0.004 0.000 2.081 289 R HA -0.051 4.289 4.340 0.000 0.000 0.235 289 R C 2.241 178.540 176.300 -0.002 0.000 1.131 289 R CA 1.552 57.650 56.100 -0.003 0.000 0.960 289 R CB -0.443 29.855 30.300 -0.004 0.000 0.856 289 R HN 0.482 nan 8.270 nan 0.000 0.436 290 D N 0.653 121.052 120.400 -0.002 0.000 2.178 290 D HA -0.173 4.467 4.640 0.000 0.000 0.201 290 D C 1.688 177.989 176.300 0.002 0.000 0.980 290 D CA 1.123 55.122 54.000 -0.000 0.000 0.842 290 D CB 0.203 41.003 40.800 -0.001 0.000 0.948 290 D HN 0.137 nan 8.370 nan 0.000 0.472 291 K N 0.124 120.524 120.400 0.001 0.000 2.044 291 K HA -0.014 4.306 4.320 0.000 0.000 0.204 291 K C 2.093 178.694 176.600 0.003 0.000 1.049 291 K CA 0.916 57.204 56.287 0.002 0.000 0.945 291 K CB -0.037 32.464 32.500 0.001 0.000 0.724 291 K HN -0.016 nan 8.250 nan 0.000 0.440 292 A N 1.772 124.593 122.820 0.001 0.000 1.940 292 A HA -0.225 4.095 4.320 0.000 0.000 0.219 292 A C 2.019 179.603 177.584 0.001 0.000 1.176 292 A CA 1.900 53.937 52.037 0.000 0.000 0.631 292 A CB -0.470 18.529 19.000 -0.001 0.000 0.814 292 A HN 0.391 nan 8.150 nan 0.000 0.446 293 K N -1.464 118.937 120.400 0.001 0.000 2.057 293 K HA -0.147 4.173 4.320 0.000 0.000 0.206 293 K C 2.009 178.613 176.600 0.007 0.000 1.050 293 K CA 1.737 58.025 56.287 0.002 0.000 0.935 293 K CB -0.237 32.264 32.500 0.002 0.000 0.715 293 K HN 0.325 nan 8.250 nan 0.000 0.439 294 M N 1.160 120.767 119.600 0.011 0.000 2.080 294 M HA -0.134 4.346 4.480 0.000 0.000 0.260 294 M C 1.895 178.208 176.300 0.022 0.000 1.068 294 M CA 1.630 56.941 55.300 0.019 0.000 1.109 294 M CB -0.062 32.547 32.600 0.016 0.000 1.342 294 M HN 0.085 nan 8.290 nan 0.000 0.405 295 R N -0.636 119.872 120.500 0.013 0.000 2.070 295 R HA -0.122 4.218 4.340 0.000 0.000 0.233 295 R C 1.972 178.278 176.300 0.009 0.000 1.137 295 R CA 1.789 57.896 56.100 0.013 0.000 0.945 295 R CB -0.926 29.378 30.300 0.007 0.000 0.845 295 R HN 0.390 nan 8.270 nan 0.000 0.430 296 N N 0.801 119.502 118.700 0.001 0.000 2.137 296 N HA -0.184 4.556 4.740 0.000 0.000 0.190 296 N C 1.566 177.063 175.510 -0.021 0.000 1.017 296 N CA 0.954 53.998 53.050 -0.010 0.000 0.859 296 N CB -0.199 38.281 38.487 -0.013 0.000 1.002 296 N HN 0.052 nan 8.380 nan 0.000 0.428 297 L N 1.155 122.372 121.223 -0.010 0.000 2.023 297 L HA -0.033 4.307 4.340 0.000 0.000 0.205 297 L C 2.120 179.001 176.870 0.017 0.000 1.073 297 L CA 1.649 56.475 54.840 -0.023 0.000 0.745 297 L CB -0.774 41.298 42.059 0.023 0.000 0.900 297 L HN 0.222 nan 8.230 nan 0.000 0.435 298 E N -1.533 118.719 120.200 0.086 0.000 2.160 298 E HA -0.237 4.113 4.350 0.000 0.000 0.195 298 E C 1.799 178.450 176.600 0.086 0.000 0.991 298 E CA 1.688 58.169 56.400 0.135 0.000 0.810 298 E CB 0.006 29.754 29.700 0.081 0.000 0.742 298 E HN 0.515 nan 8.360 nan 0.000 0.466 299 T N 0.340 114.912 114.554 0.030 0.000 2.777 299 T HA -0.179 4.171 4.350 0.000 0.000 0.266 299 T C 1.757 176.451 174.700 -0.010 0.000 1.040 299 T CA 1.343 63.450 62.100 0.013 0.000 1.141 299 T CB -0.172 68.696 68.868 -0.000 0.000 0.868 299 T HN 0.255 nan 8.240 nan 0.000 0.444 300 Q N -0.233 119.529 119.800 -0.063 0.000 2.096 300 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 300 Q C 2.177 178.095 176.000 -0.138 0.000 0.982 300 Q CA 1.489 57.215 55.803 -0.128 0.000 0.850 300 Q CB -0.034 28.573 28.738 -0.217 0.000 0.901 300 Q HN 0.610 nan 8.270 nan 0.000 0.422 301 H N 0.320 119.389 119.070 -0.002 0.000 2.293 301 H HA -0.078 4.478 4.556 0.000 0.000 0.300 301 H C 2.043 177.370 175.328 -0.002 0.000 1.082 301 H CA 1.376 57.423 56.048 -0.001 0.000 1.308 301 H CB 0.035 29.797 29.762 -0.002 0.000 1.375 301 H HN 0.195 nan 8.280 nan 0.000 0.495 302 K N 0.460 120.931 120.400 0.120 0.000 2.127 302 K HA -0.126 4.194 4.320 0.000 0.000 0.208 302 K C 2.269 178.892 176.600 0.038 0.000 1.047 302 K CA 1.007 57.332 56.287 0.064 0.000 0.927 302 K CB -0.735 31.791 32.500 0.043 0.000 0.716 302 K HN 0.100 nan 8.250 nan 0.000 0.450 303 V N 1.690 121.616 119.914 0.021 0.000 2.358 303 V HA -0.200 3.920 4.120 0.000 0.000 0.246 303 V C 2.268 178.370 176.094 0.013 0.000 1.047 303 V CA 1.230 63.535 62.300 0.008 0.000 1.035 303 V CB -0.182 31.637 31.823 -0.007 0.000 0.658 303 V HN 0.238 nan 8.190 nan 0.000 0.452 304 L N -0.499 120.736 121.223 0.021 0.000 1.976 304 L HA -0.211 4.129 4.340 0.000 0.000 0.209 304 L C 2.589 179.480 176.870 0.036 0.000 1.071 304 L CA 2.239 57.097 54.840 0.030 0.000 0.746 304 L CB -0.709 41.382 42.059 0.054 0.000 0.890 304 L HN 0.388 nan 8.230 nan 0.000 0.432 305 E N 0.134 120.364 120.200 0.050 0.000 2.026 305 E HA -0.277 4.073 4.350 0.000 0.000 0.206 305 E C 2.271 178.884 176.600 0.023 0.000 1.028 305 E CA 1.641 58.062 56.400 0.036 0.000 0.845 305 E CB -0.270 29.452 29.700 0.037 0.000 0.772 305 E HN 0.392 nan 8.360 nan 0.000 0.462 306 L N 0.578 121.814 121.223 0.021 0.000 2.137 306 L HA -0.238 4.102 4.340 0.000 0.000 0.213 306 L C 2.587 179.463 176.870 0.010 0.000 1.085 306 L CA 1.349 56.197 54.840 0.013 0.000 0.760 306 L CB -0.889 41.176 42.059 0.011 0.000 0.893 306 L HN 0.249 nan 8.230 nan 0.000 0.434 307 T N -0.166 114.395 114.554 0.011 0.000 2.777 307 T HA -0.090 4.260 4.350 0.000 0.000 0.266 307 T C 2.060 176.765 174.700 0.008 0.000 1.040 307 T CA 1.209 63.314 62.100 0.008 0.000 1.141 307 T CB -0.132 68.740 68.868 0.007 0.000 0.868 307 T HN 0.462 nan 8.240 nan 0.000 0.444 308 A N 1.660 124.487 122.820 0.011 0.000 1.841 308 A HA -0.178 4.142 4.320 0.000 0.000 0.216 308 A C 2.150 179.739 177.584 0.007 0.000 1.199 308 A CA 2.217 54.260 52.037 0.010 0.000 0.621 308 A CB -0.971 18.037 19.000 0.013 0.000 0.835 308 A HN 0.478 nan 8.150 nan 0.000 0.445 309 E N 0.268 120.472 120.200 0.008 0.000 2.086 309 E HA -0.304 4.046 4.350 0.000 0.000 0.205 309 E C 1.821 178.423 176.600 0.004 0.000 1.027 309 E CA 2.204 58.607 56.400 0.006 0.000 0.830 309 E CB -0.503 29.201 29.700 0.006 0.000 0.751 309 E HN 0.693 nan 8.360 nan 0.000 0.456 310 N N 0.040 118.743 118.700 0.004 0.000 2.061 310 N HA -0.255 4.485 4.740 0.000 0.000 0.193 310 N C 1.849 177.360 175.510 0.002 0.000 1.030 310 N CA 1.961 55.013 53.050 0.003 0.000 0.856 310 N CB -0.238 38.251 38.487 0.003 0.000 1.023 310 N HN 0.358 nan 8.380 nan 0.000 0.424 311 E N -0.274 119.928 120.200 0.003 0.000 2.077 311 E HA -0.222 4.128 4.350 0.000 0.000 0.193 311 E C 2.177 178.779 176.600 0.002 0.000 0.989 311 E CA 0.811 57.212 56.400 0.002 0.000 0.800 311 E CB -0.055 29.647 29.700 0.003 0.000 0.746 311 E HN 0.294 nan 8.360 nan 0.000 0.452 312 R N 0.067 120.568 120.500 0.002 0.000 2.083 312 R HA -0.104 4.236 4.340 0.000 0.000 0.237 312 R C 2.428 178.728 176.300 0.001 0.000 1.137 312 R CA 1.334 57.435 56.100 0.002 0.000 0.951 312 R CB -0.161 30.141 30.300 0.002 0.000 0.851 312 R HN 0.226 nan 8.270 nan 0.000 0.434 313 L N -0.326 120.897 121.223 0.001 0.000 2.109 313 L HA -0.142 4.198 4.340 0.000 0.000 0.207 313 L C 2.550 179.420 176.870 -0.001 0.000 1.086 313 L CA 1.231 56.071 54.840 -0.000 0.000 0.760 313 L CB -0.388 41.671 42.059 -0.000 0.000 0.910 313 L HN 0.324 nan 8.230 nan 0.000 0.437 314 Q N -0.192 119.608 119.800 -0.000 0.000 2.224 314 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 314 Q C 2.162 178.161 176.000 -0.000 0.000 0.970 314 Q CA 1.054 56.857 55.803 -0.000 0.000 0.865 314 Q CB 0.263 29.001 28.738 0.000 0.000 0.922 314 Q HN 0.337 nan 8.270 nan 0.000 0.445 315 K N 0.417 120.817 120.400 -0.000 0.000 2.007 315 K HA -0.135 4.186 4.320 0.000 0.000 0.206 315 K C 1.948 178.548 176.600 -0.001 0.000 1.047 315 K CA 0.968 57.255 56.287 -0.000 0.000 0.937 315 K CB -0.165 32.335 32.500 0.000 0.000 0.718 315 K HN 0.046 nan 8.250 nan 0.000 0.438 316 K N 1.112 121.512 120.400 -0.001 0.000 2.103 316 K HA -0.102 4.218 4.320 0.000 0.000 0.207 316 K C 1.953 178.551 176.600 -0.003 0.000 1.048 316 K CA 0.909 57.195 56.287 -0.002 0.000 0.930 316 K CB 0.050 32.549 32.500 -0.002 0.000 0.716 316 K HN -0.131 nan 8.250 nan 0.000 0.444 317 V N 1.046 120.959 119.914 -0.003 0.000 2.626 317 V HA -0.195 3.925 4.120 0.000 0.000 0.252 317 V C 2.137 178.229 176.094 -0.003 0.000 1.067 317 V CA 1.811 64.109 62.300 -0.003 0.000 1.081 317 V CB -0.358 31.463 31.823 -0.003 0.000 0.686 317 V HN 0.417 nan 8.190 nan 0.000 0.468 318 E N -0.293 119.906 120.200 -0.002 0.000 2.046 318 E HA -0.209 4.141 4.350 0.000 0.000 0.190 318 E C 2.292 178.891 176.600 -0.002 0.000 0.982 318 E CA 1.063 57.462 56.400 -0.002 0.000 0.800 318 E CB 0.003 29.702 29.700 -0.001 0.000 0.756 318 E HN 0.657 nan 8.360 nan 0.000 0.449 319 Q N 0.457 120.256 119.800 -0.002 0.000 1.956 319 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 319 Q C 2.465 178.463 176.000 -0.003 0.000 0.998 319 Q CA 2.023 57.825 55.803 -0.002 0.000 0.855 319 Q CB -0.275 28.462 28.738 -0.002 0.000 0.928 319 Q HN 0.324 nan 8.270 nan 0.000 0.418 320 L N 0.058 121.279 121.223 -0.005 0.000 2.021 320 L HA -0.276 4.064 4.340 0.000 0.000 0.215 320 L C 2.671 179.536 176.870 -0.008 0.000 1.074 320 L CA 1.374 56.210 54.840 -0.007 0.000 0.760 320 L CB -0.902 41.152 42.059 -0.008 0.000 0.889 320 L HN 0.271 nan 8.230 nan 0.000 0.433 321 S N -0.368 115.328 115.700 -0.007 0.000 2.370 321 S HA -0.256 4.214 4.470 0.000 0.000 0.226 321 S C 2.178 176.775 174.600 -0.005 0.000 1.033 321 S CA 1.708 59.904 58.200 -0.007 0.000 1.011 321 S CB -0.159 63.038 63.200 -0.005 0.000 0.852 321 S HN 0.330 nan 8.310 nan 0.000 0.457 322 R N 0.456 120.954 120.500 -0.003 0.000 2.070 322 R HA -0.109 4.231 4.340 0.000 0.000 0.233 322 R C 2.379 178.679 176.300 -0.000 0.000 1.137 322 R CA 1.856 57.956 56.100 -0.000 0.000 0.945 322 R CB -0.519 29.782 30.300 0.001 0.000 0.845 322 R HN 0.358 nan 8.270 nan 0.000 0.430 323 E N 0.725 120.925 120.200 -0.001 0.000 2.049 323 E HA -0.232 4.118 4.350 0.000 0.000 0.198 323 E C 1.875 178.472 176.600 -0.004 0.000 1.007 323 E CA 1.592 57.991 56.400 -0.001 0.000 0.809 323 E CB -0.482 29.216 29.700 -0.003 0.000 0.749 323 E HN 0.316 nan 8.360 nan 0.000 0.450 324 L N 0.153 121.370 121.223 -0.010 0.000 1.971 324 L HA -0.283 4.057 4.340 0.000 0.000 0.215 324 L C 2.622 179.484 176.870 -0.012 0.000 1.072 324 L CA 2.353 57.182 54.840 -0.019 0.000 0.758 324 L CB -0.951 41.094 42.059 -0.023 0.000 0.889 324 L HN 0.276 nan 8.230 nan 0.000 0.433 325 S N -1.623 114.073 115.700 -0.006 0.000 2.368 325 S HA -0.289 4.181 4.470 0.000 0.000 0.226 325 S C 1.986 176.592 174.600 0.011 0.000 1.044 325 S CA 2.354 60.555 58.200 0.001 0.000 1.062 325 S CB -0.629 62.573 63.200 0.003 0.000 0.931 325 S HN 0.602 nan 8.310 nan 0.000 0.440 326 T N 2.663 117.223 114.554 0.011 0.000 2.720 326 T HA -0.003 4.347 4.350 0.000 0.000 0.268 326 T C 1.753 176.470 174.700 0.029 0.000 1.037 326 T CA 1.574 63.685 62.100 0.018 0.000 1.144 326 T CB -0.401 68.476 68.868 0.014 0.000 0.864 326 T HN 0.337 nan 8.240 nan 0.000 0.444 327 L N 0.572 121.809 121.223 0.023 0.000 1.988 327 L HA -0.071 4.269 4.340 0.000 0.000 0.207 327 L C 2.939 179.848 176.870 0.065 0.000 1.071 327 L CA 1.186 56.048 54.840 0.038 0.000 0.744 327 L CB -0.517 41.548 42.059 0.010 0.000 0.893 327 L HN 0.121 nan 8.230 nan 0.000 0.433 328 R N 0.250 120.766 120.500 0.026 0.000 2.178 328 R HA -0.254 4.086 4.340 0.000 0.000 0.257 328 R C 1.837 178.213 176.300 0.128 0.000 1.163 328 R CA 1.961 58.088 56.100 0.044 0.000 0.981 328 R CB -1.299 29.007 30.300 0.010 0.000 0.878 328 R HN 0.461 nan 8.270 nan 0.000 0.454 329 N N 0.643 119.394 118.700 0.086 0.000 2.028 329 N HA -0.072 4.668 4.740 0.000 0.000 0.194 329 N C 1.972 177.540 175.510 0.097 0.000 1.050 329 N CA 1.088 54.186 53.050 0.079 0.000 0.848 329 N CB -0.416 38.100 38.487 0.048 0.000 1.038 329 N HN 0.085 nan 8.380 nan 0.000 0.423 330 L N -0.473 120.804 121.223 0.090 0.000 2.137 330 L HA -0.229 4.111 4.340 0.000 0.000 0.213 330 L C 2.004 178.944 176.870 0.116 0.000 1.085 330 L CA 1.066 55.956 54.840 0.083 0.000 0.760 330 L CB -0.453 41.652 42.059 0.076 0.000 0.893 330 L HN 0.216 nan 8.230 nan 0.000 0.434 331 F N 0.809 120.759 119.950 0.000 0.000 2.039 331 F HA -0.230 4.297 4.527 0.000 0.000 0.294 331 F C 2.625 178.426 175.800 0.000 0.000 1.130 331 F CA 1.682 59.682 58.000 0.000 0.000 1.189 331 F CB -0.107 38.893 39.000 0.000 0.000 0.983 331 F HN -0.177 nan 8.300 nan 0.000 0.471 332 K N 0.229 120.733 120.400 0.174 0.000 2.519 332 K HA -0.211 4.109 4.320 0.000 0.000 0.196 332 K C 1.809 178.391 176.600 -0.030 0.000 1.041 332 K CA 1.063 57.373 56.287 0.038 0.000 0.954 332 K CB -0.177 32.389 32.500 0.110 0.000 0.774 332 K HN 0.470 nan 8.250 nan 0.000 0.480 333 Q N 0.370 120.157 119.800 -0.022 0.000 2.356 333 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 333 Q C -0.211 175.753 176.000 -0.060 0.000 0.901 333 Q CA -0.242 55.545 55.803 -0.026 0.000 0.938 333 Q CB 0.364 29.102 28.738 0.001 0.000 1.081 333 Q HN 0.281 nan 8.270 nan 0.000 0.517 334 L N 3.272 124.426 121.223 -0.115 0.000 2.578 334 L HA -0.051 4.289 4.340 0.000 0.000 0.279 334 L C -0.925 175.879 176.870 -0.111 0.000 1.227 334 L CA -0.843 53.916 54.840 -0.134 0.000 0.900 334 L CB 0.023 41.935 42.059 -0.244 0.000 1.144 334 L HN 0.252 nan 8.230 nan 0.000 0.496 335 P HA -0.224 nan 4.420 nan 0.000 0.205 335 P C 0.264 177.525 177.300 -0.065 0.000 1.164 335 P CA 1.155 64.220 63.100 -0.058 0.000 0.938 335 P CB 0.162 31.836 31.700 -0.043 0.000 0.777 336 E N 0.000 120.161 120.200 -0.066 0.000 2.725 336 E HA 0.000 4.350 4.350 0.000 0.000 0.291 336 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 336 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440