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 1io4_1_A DATA FIRST_RESID 269 DATA SEQUENCE KHSDEYKIRR ERNNIAVRKS RDKAKMRNLE TQHKVLELTA ENERLQKKVE DATA SEQUENCE QLSRELSTLR NLF 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 269 K HA 0.000 nan 4.320 nan 0.000 0.191 269 K C 0.000 176.091 176.600 -0.849 0.000 0.988 269 K CA 0.000 55.989 56.287 -0.497 0.000 0.838 269 K CB 0.000 32.166 32.500 -0.556 0.000 1.064 270 H N -0.679 118.281 119.070 -0.182 0.000 3.398 270 H HA 0.264 4.820 4.556 0.000 0.000 0.260 270 H C -0.098 175.206 175.328 -0.039 0.000 1.189 270 H CA 0.383 56.337 56.048 -0.157 0.000 1.145 270 H CB 0.732 30.432 29.762 -0.104 0.000 1.599 270 H HN 0.138 nan 8.280 nan 0.000 0.615 271 S N 1.475 117.233 115.700 0.096 0.000 2.537 271 S HA -0.109 4.361 4.470 0.000 0.000 0.280 271 S C 0.944 175.618 174.600 0.124 0.000 1.335 271 S CA 0.267 58.532 58.200 0.109 0.000 1.025 271 S CB 0.998 64.262 63.200 0.107 0.000 0.836 271 S HN 0.106 nan 8.310 nan 0.000 0.523 272 D N 1.089 121.543 120.400 0.089 0.000 2.144 272 D HA -0.086 4.555 4.640 0.000 0.000 0.199 272 D C 1.728 178.081 176.300 0.088 0.000 0.984 272 D CA 1.569 55.616 54.000 0.077 0.000 0.834 272 D CB -0.451 40.379 40.800 0.050 0.000 0.955 272 D HN 0.806 nan 8.370 nan 0.000 0.465 273 E N -0.422 119.829 120.200 0.085 0.000 2.153 273 E HA -0.189 4.162 4.350 0.000 0.000 0.194 273 E C 1.827 178.477 176.600 0.084 0.000 0.988 273 E CA 0.684 57.123 56.400 0.065 0.000 0.811 273 E CB -0.314 29.413 29.700 0.045 0.000 0.746 273 E HN 0.351 nan 8.360 nan 0.000 0.466 274 Y N 1.280 121.585 120.300 0.008 0.000 2.163 274 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 274 Y C 1.690 177.597 175.900 0.011 0.000 1.136 274 Y CA 1.986 60.089 58.100 0.004 0.000 1.147 274 Y CB -0.135 38.324 38.460 -0.003 0.000 0.987 274 Y HN -0.040 nan 8.280 nan 0.000 0.509 275 K N -0.286 120.302 120.400 0.313 0.000 2.127 275 K HA -0.232 4.088 4.320 0.000 0.000 0.208 275 K C 1.982 178.655 176.600 0.121 0.000 1.047 275 K CA 1.868 58.277 56.287 0.204 0.000 0.927 275 K CB -0.280 32.294 32.500 0.123 0.000 0.716 275 K HN 0.404 nan 8.250 nan 0.000 0.450 276 I N 0.284 120.900 120.570 0.076 0.000 2.726 276 I HA -0.116 4.054 4.170 0.000 0.000 0.243 276 I C 2.295 178.403 176.117 -0.015 0.000 1.082 276 I CA 0.787 62.104 61.300 0.028 0.000 1.447 276 I CB -0.356 37.657 38.000 0.022 0.000 1.250 276 I HN 0.103 nan 8.210 nan 0.000 0.453 277 R N 1.176 121.649 120.500 -0.046 0.000 2.133 277 R HA -0.298 4.042 4.340 0.000 0.000 0.245 277 R C 2.401 178.614 176.300 -0.146 0.000 1.137 277 R CA 2.442 58.482 56.100 -0.100 0.000 0.947 277 R CB -0.685 29.533 30.300 -0.136 0.000 0.865 277 R HN 0.333 nan 8.270 nan 0.000 0.437 278 R N 1.035 121.395 120.500 -0.234 0.000 2.075 278 R HA -0.102 4.238 4.340 0.000 0.000 0.230 278 R C 2.198 178.451 176.300 -0.078 0.000 1.140 278 R CA 2.047 58.008 56.100 -0.232 0.000 0.928 278 R CB -0.923 29.181 30.300 -0.326 0.000 0.834 278 R HN 0.234 nan 8.270 nan 0.000 0.429 279 E N 0.627 120.818 120.200 -0.016 0.000 2.267 279 E HA -0.223 4.127 4.350 0.000 0.000 0.197 279 E C 1.897 178.491 176.600 -0.010 0.000 0.998 279 E CA 0.914 57.317 56.400 0.006 0.000 0.830 279 E CB -0.135 29.583 29.700 0.030 0.000 0.751 279 E HN 0.339 nan 8.360 nan 0.000 0.491 280 R N 0.766 121.252 120.500 -0.024 0.000 2.070 280 R HA -0.143 4.197 4.340 0.000 0.000 0.233 280 R C 2.242 178.525 176.300 -0.027 0.000 1.137 280 R CA 1.650 57.736 56.100 -0.024 0.000 0.945 280 R CB -0.500 29.781 30.300 -0.031 0.000 0.845 280 R HN 0.118 nan 8.270 nan 0.000 0.430 281 N N 0.729 119.404 118.700 -0.042 0.000 2.043 281 N HA -0.208 4.532 4.740 0.000 0.000 0.193 281 N C 1.224 176.718 175.510 -0.026 0.000 1.037 281 N CA 1.808 54.834 53.050 -0.039 0.000 0.851 281 N CB -0.371 38.082 38.487 -0.057 0.000 1.027 281 N HN 0.303 nan 8.380 nan 0.000 0.422 282 N N 1.505 120.192 118.700 -0.023 0.000 2.089 282 N HA -0.205 4.535 4.740 0.000 0.000 0.198 282 N C 1.996 177.501 175.510 -0.008 0.000 1.017 282 N CA 1.184 54.227 53.050 -0.011 0.000 0.880 282 N CB -0.660 37.826 38.487 -0.002 0.000 1.042 282 N HN 0.439 nan 8.380 nan 0.000 0.446 283 I N 0.995 121.560 120.570 -0.008 0.000 2.208 283 I HA -0.275 3.895 4.170 0.000 0.000 0.245 283 I C 2.293 178.405 176.117 -0.008 0.000 1.097 283 I CA 1.194 62.491 61.300 -0.006 0.000 1.363 283 I CB -0.315 37.682 38.000 -0.005 0.000 1.051 283 I HN 0.115 nan 8.210 nan 0.000 0.413 284 A N 0.164 122.978 122.820 -0.011 0.000 1.930 284 A HA -0.113 4.207 4.320 0.000 0.000 0.217 284 A C 2.396 179.974 177.584 -0.011 0.000 1.175 284 A CA 1.404 53.434 52.037 -0.012 0.000 0.627 284 A CB -0.753 18.238 19.000 -0.015 0.000 0.815 284 A HN 0.239 nan 8.150 nan 0.000 0.443 285 V N 0.109 120.016 119.914 -0.012 0.000 2.229 285 V HA -0.288 3.832 4.120 0.000 0.000 0.243 285 V C 2.547 178.636 176.094 -0.007 0.000 1.042 285 V CA 2.236 64.529 62.300 -0.010 0.000 1.000 285 V CB -0.935 30.882 31.823 -0.010 0.000 0.637 285 V HN 0.559 nan 8.190 nan 0.000 0.446 286 R N 0.286 120.783 120.500 -0.006 0.000 2.159 286 R HA -0.270 4.071 4.340 0.000 0.000 0.252 286 R C 2.469 178.766 176.300 -0.005 0.000 1.144 286 R CA 2.085 58.183 56.100 -0.004 0.000 0.961 286 R CB -0.564 29.735 30.300 -0.002 0.000 0.877 286 R HN 0.373 nan 8.270 nan 0.000 0.444 287 K N 0.643 121.039 120.400 -0.006 0.000 2.002 287 K HA -0.137 4.183 4.320 0.000 0.000 0.209 287 K C 2.185 178.781 176.600 -0.008 0.000 1.048 287 K CA 1.924 58.207 56.287 -0.006 0.000 0.930 287 K CB -0.402 32.094 32.500 -0.006 0.000 0.714 287 K HN 0.099 nan 8.250 nan 0.000 0.438 288 S N 0.617 116.312 115.700 -0.008 0.000 2.365 288 S HA -0.161 4.309 4.470 0.000 0.000 0.225 288 S C 2.085 176.680 174.600 -0.010 0.000 1.039 288 S CA 1.354 59.549 58.200 -0.009 0.000 1.033 288 S CB -0.116 63.078 63.200 -0.010 0.000 0.887 288 S HN 0.361 nan 8.310 nan 0.000 0.447 289 R N 0.264 120.759 120.500 -0.009 0.000 2.070 289 R HA -0.123 4.217 4.340 0.000 0.000 0.233 289 R C 2.223 178.517 176.300 -0.010 0.000 1.137 289 R CA 1.862 57.956 56.100 -0.009 0.000 0.945 289 R CB -0.861 29.435 30.300 -0.007 0.000 0.845 289 R HN 0.591 nan 8.270 nan 0.000 0.430 290 D N 0.451 120.846 120.400 -0.009 0.000 2.182 290 D HA -0.159 4.481 4.640 0.000 0.000 0.201 290 D C 1.780 178.072 176.300 -0.012 0.000 0.986 290 D CA 1.366 55.361 54.000 -0.009 0.000 0.847 290 D CB 0.217 41.013 40.800 -0.007 0.000 0.942 290 D HN 0.080 nan 8.370 nan 0.000 0.467 291 K N -0.306 120.087 120.400 -0.012 0.000 1.984 291 K HA -0.028 4.292 4.320 0.000 0.000 0.209 291 K C 2.225 178.814 176.600 -0.018 0.000 1.046 291 K CA 0.999 57.278 56.287 -0.014 0.000 0.934 291 K CB -0.212 32.281 32.500 -0.012 0.000 0.717 291 K HN 0.140 nan 8.250 nan 0.000 0.438 292 A N 1.859 124.669 122.820 -0.017 0.000 1.978 292 A HA -0.245 4.075 4.320 0.000 0.000 0.220 292 A C 2.003 179.572 177.584 -0.024 0.000 1.170 292 A CA 1.800 53.826 52.037 -0.019 0.000 0.636 292 A CB -0.418 18.573 19.000 -0.015 0.000 0.810 292 A HN 0.281 nan 8.150 nan 0.000 0.448 293 K N -1.443 118.943 120.400 -0.023 0.000 2.002 293 K HA -0.174 4.146 4.320 0.000 0.000 0.209 293 K C 1.942 178.517 176.600 -0.041 0.000 1.048 293 K CA 1.861 58.132 56.287 -0.027 0.000 0.930 293 K CB -0.254 32.234 32.500 -0.020 0.000 0.714 293 K HN 0.300 nan 8.250 nan 0.000 0.438 294 M N 0.997 120.573 119.600 -0.039 0.000 2.159 294 M HA -0.097 4.383 4.480 0.000 0.000 0.263 294 M C 1.918 178.177 176.300 -0.069 0.000 1.063 294 M CA 1.511 56.779 55.300 -0.054 0.000 1.110 294 M CB -0.250 32.328 32.600 -0.037 0.000 1.374 294 M HN 0.111 nan 8.290 nan 0.000 0.411 295 R N -0.448 120.022 120.500 -0.050 0.000 2.105 295 R HA -0.126 4.214 4.340 0.000 0.000 0.239 295 R C 1.883 178.146 176.300 -0.061 0.000 1.135 295 R CA 1.352 57.423 56.100 -0.048 0.000 0.967 295 R CB -0.456 29.825 30.300 -0.032 0.000 0.861 295 R HN 0.482 nan 8.270 nan 0.000 0.442 296 N N 0.674 119.338 118.700 -0.061 0.000 2.109 296 N HA -0.097 4.643 4.740 0.000 0.000 0.188 296 N C 1.976 177.424 175.510 -0.105 0.000 1.034 296 N CA 1.072 54.084 53.050 -0.063 0.000 0.846 296 N CB -0.249 38.212 38.487 -0.045 0.000 1.010 296 N HN 0.162 nan 8.380 nan 0.000 0.425 297 L N 1.354 122.492 121.223 -0.142 0.000 2.013 297 L HA -0.183 4.158 4.340 0.000 0.000 0.212 297 L C 2.465 179.048 176.870 -0.479 0.000 1.073 297 L CA 1.409 56.090 54.840 -0.264 0.000 0.753 297 L CB -0.564 41.347 42.059 -0.246 0.000 0.890 297 L HN 0.261 nan 8.230 nan 0.000 0.432 298 E N -0.188 119.807 120.200 -0.342 0.000 2.110 298 E HA -0.203 4.147 4.350 0.000 0.000 0.193 298 E C 2.029 178.548 176.600 -0.134 0.000 0.988 298 E CA 1.780 58.020 56.400 -0.267 0.000 0.804 298 E CB 0.108 29.737 29.700 -0.118 0.000 0.745 298 E HN 0.375 nan 8.360 nan 0.000 0.458 299 T N 0.646 115.142 114.554 -0.097 0.000 2.746 299 T HA -0.170 4.180 4.350 0.000 0.000 0.267 299 T C 1.755 176.444 174.700 -0.018 0.000 1.039 299 T CA 1.277 63.353 62.100 -0.040 0.000 1.142 299 T CB -0.147 68.701 68.868 -0.033 0.000 0.866 299 T HN 0.257 nan 8.240 nan 0.000 0.444 300 Q N 0.183 119.959 119.800 -0.040 0.000 2.002 300 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 300 Q C 2.167 178.236 176.000 0.115 0.000 0.988 300 Q CA 1.803 57.619 55.803 0.023 0.000 0.843 300 Q CB -0.342 28.408 28.738 0.020 0.000 0.908 300 Q HN 0.742 nan 8.270 nan 0.000 0.420 301 H N 0.184 119.254 119.070 0.000 0.000 2.321 301 H HA -0.190 4.366 4.556 0.000 0.000 0.295 301 H C 2.263 177.591 175.328 0.000 0.000 1.102 301 H CA 1.335 57.383 56.048 0.000 0.000 1.266 301 H CB -0.039 29.723 29.762 0.000 0.000 1.363 301 H HN 0.136 nan 8.280 nan 0.000 0.492 302 K N 0.838 121.317 120.400 0.131 0.000 2.113 302 K HA -0.162 4.158 4.320 0.000 0.000 0.208 302 K C 2.146 178.775 176.600 0.048 0.000 1.047 302 K CA 1.334 57.661 56.287 0.067 0.000 0.928 302 K CB -0.069 32.453 32.500 0.036 0.000 0.716 302 K HN 0.054 nan 8.250 nan 0.000 0.446 303 V N 0.907 120.850 119.914 0.048 0.000 2.307 303 V HA -0.224 3.896 4.120 0.000 0.000 0.245 303 V C 2.191 178.305 176.094 0.033 0.000 1.045 303 V CA 1.326 63.646 62.300 0.034 0.000 1.024 303 V CB -0.316 31.525 31.823 0.030 0.000 0.651 303 V HN 0.303 nan 8.190 nan 0.000 0.449 304 L N 0.056 121.306 121.223 0.045 0.000 2.012 304 L HA -0.209 4.131 4.340 0.000 0.000 0.210 304 L C 2.405 179.285 176.870 0.017 0.000 1.073 304 L CA 1.975 56.832 54.840 0.028 0.000 0.748 304 L CB -0.771 41.303 42.059 0.025 0.000 0.891 304 L HN 0.405 nan 8.230 nan 0.000 0.431 305 E N -0.746 119.467 120.200 0.023 0.000 2.013 305 E HA -0.262 4.088 4.350 0.000 0.000 0.202 305 E C 2.209 178.816 176.600 0.012 0.000 1.018 305 E CA 1.666 58.074 56.400 0.014 0.000 0.834 305 E CB -0.404 29.308 29.700 0.021 0.000 0.770 305 E HN 0.418 nan 8.360 nan 0.000 0.459 306 L N 0.904 122.136 121.223 0.016 0.000 2.129 306 L HA -0.221 4.119 4.340 0.000 0.000 0.212 306 L C 2.560 179.436 176.870 0.009 0.000 1.087 306 L CA 1.303 56.150 54.840 0.012 0.000 0.757 306 L CB -1.005 41.062 42.059 0.013 0.000 0.896 306 L HN 0.258 nan 8.230 nan 0.000 0.434 307 T N -0.026 114.534 114.554 0.010 0.000 2.777 307 T HA -0.121 4.229 4.350 0.000 0.000 0.266 307 T C 2.075 176.778 174.700 0.005 0.000 1.040 307 T CA 1.294 63.398 62.100 0.008 0.000 1.141 307 T CB -0.159 68.715 68.868 0.009 0.000 0.868 307 T HN 0.470 nan 8.240 nan 0.000 0.444 308 A N 1.630 124.452 122.820 0.003 0.000 1.851 308 A HA -0.157 4.164 4.320 0.000 0.000 0.216 308 A C 2.205 179.789 177.584 0.001 0.000 1.195 308 A CA 2.049 54.086 52.037 0.000 0.000 0.622 308 A CB -0.827 18.171 19.000 -0.003 0.000 0.831 308 A HN 0.438 nan 8.150 nan 0.000 0.444 309 E N 0.181 120.382 120.200 0.002 0.000 2.171 309 E HA -0.228 4.122 4.350 0.000 0.000 0.197 309 E C 1.788 178.389 176.600 0.002 0.000 0.997 309 E CA 1.715 58.117 56.400 0.002 0.000 0.810 309 E CB -0.390 29.312 29.700 0.003 0.000 0.738 309 E HN 0.684 nan 8.360 nan 0.000 0.467 310 N N 0.146 118.848 118.700 0.003 0.000 2.106 310 N HA -0.153 4.587 4.740 0.000 0.000 0.188 310 N C 1.707 177.219 175.510 0.002 0.000 1.029 310 N CA 1.554 54.606 53.050 0.003 0.000 0.848 310 N CB -0.134 38.355 38.487 0.004 0.000 1.007 310 N HN 0.207 nan 8.380 nan 0.000 0.423 311 E N -0.156 120.046 120.200 0.002 0.000 2.204 311 E HA -0.190 4.160 4.350 0.000 0.000 0.195 311 E C 2.033 178.633 176.600 0.000 0.000 0.990 311 E CA 0.561 56.962 56.400 0.001 0.000 0.821 311 E CB 0.064 29.765 29.700 0.001 0.000 0.750 311 E HN 0.301 nan 8.360 nan 0.000 0.477 312 R N 0.217 120.717 120.500 0.000 0.000 2.051 312 R HA -0.052 4.288 4.340 0.000 0.000 0.225 312 R C 2.429 178.729 176.300 0.000 0.000 1.155 312 R CA 0.861 56.961 56.100 -0.000 0.000 0.945 312 R CB -0.305 29.995 30.300 -0.001 0.000 0.840 312 R HN 0.198 nan 8.270 nan 0.000 0.432 313 L N 1.177 122.401 121.223 0.001 0.000 2.129 313 L HA -0.249 4.091 4.340 0.000 0.000 0.212 313 L C 2.705 179.576 176.870 0.001 0.000 1.087 313 L CA 1.368 56.209 54.840 0.001 0.000 0.757 313 L CB -0.459 41.601 42.059 0.002 0.000 0.896 313 L HN 0.379 nan 8.230 nan 0.000 0.434 314 Q N 0.938 120.739 119.800 0.002 0.000 1.967 314 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 314 Q C 2.076 178.077 176.000 0.001 0.000 0.985 314 Q CA 1.847 57.651 55.803 0.002 0.000 0.839 314 Q CB -0.125 28.614 28.738 0.002 0.000 0.906 314 Q HN 0.256 nan 8.270 nan 0.000 0.423 315 K N -0.038 120.362 120.400 0.001 0.000 2.152 315 K HA -0.142 4.178 4.320 0.000 0.000 0.206 315 K C 2.108 178.709 176.600 0.000 0.000 1.048 315 K CA 1.124 57.411 56.287 0.000 0.000 0.933 315 K CB -0.088 32.412 32.500 -0.000 0.000 0.721 315 K HN 0.043 nan 8.250 nan 0.000 0.447 316 K N 1.035 121.435 120.400 0.000 0.000 2.148 316 K HA -0.077 4.244 4.320 0.000 0.000 0.204 316 K C 1.920 178.520 176.600 0.001 0.000 1.050 316 K CA 0.895 57.182 56.287 0.000 0.000 0.942 316 K CB -0.009 32.491 32.500 0.000 0.000 0.724 316 K HN -0.017 nan 8.250 nan 0.000 0.446 317 V N 1.197 121.111 119.914 0.001 0.000 2.407 317 V HA -0.167 3.953 4.120 0.000 0.000 0.245 317 V C 1.928 178.023 176.094 0.002 0.000 1.041 317 V CA 1.499 63.800 62.300 0.002 0.000 1.040 317 V CB -0.336 31.488 31.823 0.003 0.000 0.671 317 V HN 0.348 nan 8.190 nan 0.000 0.455 318 E N 0.061 120.262 120.200 0.002 0.000 2.160 318 E HA -0.318 4.032 4.350 0.000 0.000 0.195 318 E C 2.153 178.754 176.600 0.002 0.000 0.991 318 E CA 1.536 57.937 56.400 0.002 0.000 0.810 318 E CB -0.135 29.566 29.700 0.002 0.000 0.742 318 E HN 0.688 nan 8.360 nan 0.000 0.466 319 Q N 1.108 120.909 119.800 0.001 0.000 1.941 319 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 319 Q C 2.238 178.238 176.000 0.000 0.000 0.982 319 Q CA 1.182 56.985 55.803 -0.000 0.000 0.839 319 Q CB -0.131 28.607 28.738 -0.001 0.000 0.904 319 Q HN 0.288 nan 8.270 nan 0.000 0.427 320 L N 1.065 122.288 121.223 0.000 0.000 2.450 320 L HA -0.174 4.166 4.340 0.000 0.000 0.225 320 L C 2.365 179.236 176.870 0.003 0.000 1.145 320 L CA 0.592 55.433 54.840 0.001 0.000 0.801 320 L CB -0.354 41.706 42.059 0.001 0.000 0.924 320 L HN 0.262 nan 8.230 nan 0.000 0.447 321 S N -0.387 115.315 115.700 0.003 0.000 2.336 321 S HA -0.035 4.435 4.470 0.000 0.000 0.216 321 S C 2.001 176.604 174.600 0.006 0.000 1.032 321 S CA 0.627 58.831 58.200 0.005 0.000 0.973 321 S CB -0.023 63.180 63.200 0.005 0.000 0.888 321 S HN 0.394 nan 8.310 nan 0.000 0.455 322 R N 1.566 122.068 120.500 0.004 0.000 2.120 322 R HA 0.044 4.384 4.340 0.000 0.000 0.234 322 R C 2.002 178.303 176.300 0.001 0.000 1.123 322 R CA 0.882 56.984 56.100 0.003 0.000 0.975 322 R CB -0.731 29.570 30.300 0.002 0.000 0.866 322 R HN 0.562 nan 8.270 nan 0.000 0.446 323 E N 0.684 120.883 120.200 -0.001 0.000 2.152 323 E HA -0.082 4.268 4.350 0.000 0.000 0.192 323 E C 1.794 178.392 176.600 -0.005 0.000 0.983 323 E CA 0.487 56.884 56.400 -0.005 0.000 0.818 323 E CB 0.087 29.783 29.700 -0.006 0.000 0.758 323 E HN 0.210 nan 8.360 nan 0.000 0.467 324 L N -0.292 120.932 121.223 0.001 0.000 2.416 324 L HA 0.038 4.378 4.340 0.000 0.000 0.216 324 L C 2.216 179.095 176.870 0.014 0.000 1.098 324 L CA 0.647 55.490 54.840 0.006 0.000 0.840 324 L CB -0.038 42.028 42.059 0.011 0.000 0.981 324 L HN 0.052 nan 8.230 nan 0.000 0.462 325 S N -0.586 115.121 115.700 0.012 0.000 2.335 325 S HA -0.209 4.261 4.470 0.000 0.000 0.216 325 S C 1.870 176.480 174.600 0.017 0.000 1.032 325 S CA 2.066 60.276 58.200 0.017 0.000 1.000 325 S CB -0.655 62.553 63.200 0.013 0.000 0.928 325 S HN 0.540 nan 8.310 nan 0.000 0.434 326 T N 3.150 117.708 114.554 0.008 0.000 2.822 326 T HA -0.042 4.308 4.350 0.000 0.000 0.270 326 T C 1.658 176.357 174.700 -0.002 0.000 1.064 326 T CA 1.235 63.337 62.100 0.003 0.000 1.131 326 T CB -0.407 68.459 68.868 -0.004 0.000 0.858 326 T HN 0.297 nan 8.240 nan 0.000 0.483 327 L N 0.799 122.018 121.223 -0.007 0.000 2.313 327 L HA 0.141 4.481 4.340 0.000 0.000 0.214 327 L C 2.127 178.998 176.870 0.002 0.000 1.119 327 L CA 1.382 56.204 54.840 -0.030 0.000 0.809 327 L CB -0.564 41.470 42.059 -0.040 0.000 0.933 327 L HN 0.215 nan 8.230 nan 0.000 0.449 328 R N -0.578 119.952 120.500 0.049 0.000 2.127 328 R HA -0.015 4.325 4.340 0.000 0.000 0.217 328 R C 1.770 178.142 176.300 0.120 0.000 1.074 328 R CA 0.756 56.923 56.100 0.111 0.000 0.991 328 R CB -0.007 30.343 30.300 0.083 0.000 0.895 328 R HN 0.452 nan 8.270 nan 0.000 0.450 329 N N 1.101 119.842 118.700 0.068 0.000 2.216 329 N HA -0.082 4.658 4.740 0.000 0.000 0.183 329 N C 1.650 177.203 175.510 0.071 0.000 1.017 329 N CA 0.952 54.039 53.050 0.061 0.000 0.861 329 N CB 0.018 38.525 38.487 0.034 0.000 0.986 329 N HN 0.206 nan 8.380 nan 0.000 0.428 330 L N -0.383 120.867 121.223 0.045 0.000 2.622 330 L HA 0.086 4.426 4.340 0.000 0.000 0.233 330 L C 0.930 177.848 176.870 0.080 0.000 1.156 330 L CA 0.330 55.182 54.840 0.019 0.000 0.866 330 L CB -0.375 41.651 42.059 -0.056 0.000 0.980 330 L HN 0.067 nan 8.230 nan 0.000 0.448 331 F N 0.000 119.950 119.950 -0.000 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 331 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574