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_A 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 0.000 176.642 176.600 0.070 0.000 1.382 273 E CA 0.000 56.432 56.400 0.053 0.000 0.976 273 E CB 0.000 29.733 29.700 0.056 0.000 0.812 274 Y N 3.234 123.534 120.300 -0.000 0.000 2.065 274 Y HA -0.421 4.129 4.550 0.000 0.000 0.251 274 Y C 2.522 178.422 175.900 -0.000 0.000 1.258 274 Y CA 3.700 61.800 58.100 -0.000 0.000 1.070 274 Y CB -0.237 38.223 38.460 -0.000 0.000 0.880 274 Y HN 0.224 nan 8.280 nan 0.000 0.509 275 K N -0.349 120.161 120.400 0.183 0.000 2.059 275 K HA -0.226 4.094 4.320 0.000 0.000 0.212 275 K C 1.842 178.419 176.600 -0.038 0.000 1.050 275 K CA 2.225 58.561 56.287 0.081 0.000 0.927 275 K CB -0.348 32.218 32.500 0.109 0.000 0.714 275 K HN 0.443 nan 8.250 nan 0.000 0.447 276 I N 0.943 121.499 120.570 -0.024 0.000 2.353 276 I HA -0.162 4.008 4.170 0.000 0.000 0.248 276 I C 2.367 178.438 176.117 -0.077 0.000 1.119 276 I CA 1.146 62.423 61.300 -0.038 0.000 1.417 276 I CB -1.045 36.946 38.000 -0.016 0.000 1.078 276 I HN 0.229 nan 8.210 nan 0.000 0.421 277 R N 0.405 120.841 120.500 -0.106 0.000 2.094 277 R HA -0.181 4.159 4.340 0.000 0.000 0.239 277 R C 2.481 178.675 176.300 -0.176 0.000 1.137 277 R CA 1.489 57.508 56.100 -0.134 0.000 0.943 277 R CB -0.194 30.010 30.300 -0.159 0.000 0.850 277 R HN 0.237 nan 8.270 nan 0.000 0.433 278 R N 0.909 121.239 120.500 -0.284 0.000 2.080 278 R HA -0.140 4.200 4.340 0.000 0.000 0.236 278 R C 2.112 178.333 176.300 -0.133 0.000 1.137 278 R CA 1.666 57.614 56.100 -0.255 0.000 0.943 278 R CB -0.703 29.390 30.300 -0.344 0.000 0.846 278 R HN 0.474 nan 8.270 nan 0.000 0.431 279 E N 0.186 120.326 120.200 -0.101 0.000 2.070 279 E HA -0.188 4.162 4.350 0.000 0.000 0.197 279 E C 2.157 178.727 176.600 -0.051 0.000 1.004 279 E CA 1.015 57.380 56.400 -0.058 0.000 0.805 279 E CB -0.109 29.567 29.700 -0.039 0.000 0.744 279 E HN 0.168 nan 8.360 nan 0.000 0.451 280 R N 0.642 121.109 120.500 -0.055 0.000 2.081 280 R HA -0.097 4.243 4.340 0.000 0.000 0.235 280 R C 2.041 178.314 176.300 -0.045 0.000 1.131 280 R CA 0.948 57.021 56.100 -0.044 0.000 0.960 280 R CB -0.879 29.396 30.300 -0.042 0.000 0.856 280 R HN 0.367 nan 8.270 nan 0.000 0.436 281 N N 0.772 119.436 118.700 -0.060 0.000 2.106 281 N HA -0.148 4.592 4.740 0.000 0.000 0.188 281 N C 1.255 176.740 175.510 -0.043 0.000 1.029 281 N CA 0.930 53.948 53.050 -0.053 0.000 0.848 281 N CB 0.024 38.469 38.487 -0.070 0.000 1.007 281 N HN 0.117 nan 8.380 nan 0.000 0.423 282 N N 1.323 119.995 118.700 -0.047 0.000 2.137 282 N HA -0.147 4.593 4.740 0.000 0.000 0.190 282 N C 1.740 177.234 175.510 -0.025 0.000 1.017 282 N CA 0.792 53.822 53.050 -0.034 0.000 0.859 282 N CB -0.321 38.146 38.487 -0.034 0.000 1.002 282 N HN 0.387 nan 8.380 nan 0.000 0.428 283 I N 1.037 121.591 120.570 -0.026 0.000 2.163 283 I HA -0.141 4.029 4.170 0.000 0.000 0.240 283 I C 2.355 178.462 176.117 -0.018 0.000 1.081 283 I CA 0.767 62.055 61.300 -0.020 0.000 1.353 283 I CB -1.594 36.395 38.000 -0.019 0.000 1.054 283 I HN 0.020 nan 8.210 nan 0.000 0.407 284 A N 0.848 123.655 122.820 -0.020 0.000 1.917 284 A HA -0.164 4.156 4.320 0.000 0.000 0.219 284 A C 2.579 180.153 177.584 -0.016 0.000 1.182 284 A CA 2.109 54.135 52.037 -0.018 0.000 0.633 284 A CB -1.025 17.963 19.000 -0.020 0.000 0.819 284 A HN 0.258 nan 8.150 nan 0.000 0.448 285 V N -0.003 119.900 119.914 -0.018 0.000 2.270 285 V HA -0.274 3.846 4.120 0.000 0.000 0.245 285 V C 2.640 178.727 176.094 -0.012 0.000 1.043 285 V CA 2.226 64.517 62.300 -0.015 0.000 1.014 285 V CB -0.844 30.969 31.823 -0.016 0.000 0.645 285 V HN 0.538 nan 8.190 nan 0.000 0.447 286 R N 0.117 120.610 120.500 -0.012 0.000 2.096 286 R HA -0.235 4.105 4.340 0.000 0.000 0.240 286 R C 2.436 178.730 176.300 -0.009 0.000 1.139 286 R CA 1.943 58.037 56.100 -0.010 0.000 0.952 286 R CB -0.473 29.820 30.300 -0.010 0.000 0.854 286 R HN 0.495 nan 8.270 nan 0.000 0.436 287 K N 0.546 120.940 120.400 -0.010 0.000 1.991 287 K HA -0.182 4.138 4.320 0.000 0.000 0.212 287 K C 2.306 178.902 176.600 -0.008 0.000 1.049 287 K CA 1.968 58.250 56.287 -0.009 0.000 0.932 287 K CB -0.277 32.217 32.500 -0.010 0.000 0.717 287 K HN 0.021 nan 8.250 nan 0.000 0.441 288 S N 0.288 115.984 115.700 -0.008 0.000 2.365 288 S HA -0.171 4.299 4.470 0.000 0.000 0.225 288 S C 2.015 176.612 174.600 -0.005 0.000 1.039 288 S CA 1.527 59.723 58.200 -0.007 0.000 1.033 288 S CB -0.193 63.003 63.200 -0.007 0.000 0.887 288 S HN 0.364 nan 8.310 nan 0.000 0.447 289 R N 0.638 121.134 120.500 -0.006 0.000 2.096 289 R HA -0.068 4.272 4.340 0.000 0.000 0.235 289 R C 2.311 178.608 176.300 -0.004 0.000 1.127 289 R CA 1.534 57.632 56.100 -0.005 0.000 0.968 289 R CB -0.464 29.833 30.300 -0.005 0.000 0.861 289 R HN 0.602 nan 8.270 nan 0.000 0.440 290 D N 0.984 121.381 120.400 -0.005 0.000 2.078 290 D HA -0.212 4.429 4.640 0.000 0.000 0.193 290 D C 1.612 177.909 176.300 -0.005 0.000 0.990 290 D CA 1.410 55.406 54.000 -0.005 0.000 0.827 290 D CB 0.149 40.945 40.800 -0.006 0.000 0.975 290 D HN -0.043 nan 8.370 nan 0.000 0.451 291 K N 0.444 120.841 120.400 -0.005 0.000 2.052 291 K HA -0.225 4.095 4.320 0.000 0.000 0.215 291 K C 2.155 178.753 176.600 -0.002 0.000 1.053 291 K CA 2.004 58.289 56.287 -0.004 0.000 0.934 291 K CB -0.457 32.041 32.500 -0.004 0.000 0.717 291 K HN 0.207 nan 8.250 nan 0.000 0.450 292 A N 0.899 123.718 122.820 -0.002 0.000 1.883 292 A HA -0.263 4.057 4.320 0.000 0.000 0.217 292 A C 2.045 179.630 177.584 0.001 0.000 1.186 292 A CA 2.098 54.135 52.037 -0.000 0.000 0.624 292 A CB -0.646 18.353 19.000 -0.001 0.000 0.822 292 A HN 0.409 nan 8.150 nan 0.000 0.444 293 K N -1.308 119.092 120.400 -0.001 0.000 2.160 293 K HA -0.191 4.129 4.320 0.000 0.000 0.206 293 K C 1.877 178.476 176.600 -0.000 0.000 1.047 293 K CA 1.807 58.094 56.287 -0.000 0.000 0.930 293 K CB -0.203 32.296 32.500 -0.002 0.000 0.720 293 K HN 0.362 nan 8.250 nan 0.000 0.450 294 M N 0.241 119.840 119.600 -0.002 0.000 2.160 294 M HA -0.035 4.446 4.480 0.000 0.000 0.264 294 M C 2.083 178.385 176.300 0.002 0.000 1.073 294 M CA 1.442 56.740 55.300 -0.003 0.000 1.142 294 M CB -0.938 31.658 32.600 -0.006 0.000 1.358 294 M HN 0.095 nan 8.290 nan 0.000 0.422 295 R N 0.513 121.015 120.500 0.004 0.000 2.105 295 R HA -0.103 4.237 4.340 0.000 0.000 0.239 295 R C 1.804 178.111 176.300 0.013 0.000 1.135 295 R CA 1.546 57.651 56.100 0.008 0.000 0.967 295 R CB -0.408 29.895 30.300 0.006 0.000 0.861 295 R HN 0.572 nan 8.270 nan 0.000 0.442 296 N N -0.234 118.472 118.700 0.011 0.000 2.457 296 N HA -0.052 4.688 4.740 0.000 0.000 0.180 296 N C 1.359 176.881 175.510 0.020 0.000 1.050 296 N CA 0.389 53.447 53.050 0.014 0.000 0.906 296 N CB 0.143 38.635 38.487 0.009 0.000 0.968 296 N HN 0.167 nan 8.380 nan 0.000 0.445 297 L N 0.365 121.599 121.223 0.017 0.000 2.162 297 L HA -0.054 4.286 4.340 0.000 0.000 0.205 297 L C 2.482 179.378 176.870 0.044 0.000 1.086 297 L CA 0.708 55.561 54.840 0.022 0.000 0.778 297 L CB -0.089 41.971 42.059 0.002 0.000 0.928 297 L HN 0.104 nan 8.230 nan 0.000 0.446 298 E N 0.383 120.607 120.200 0.039 0.000 2.015 298 E HA -0.182 4.168 4.350 0.000 0.000 0.191 298 E C 1.961 178.615 176.600 0.091 0.000 0.991 298 E CA 2.222 58.662 56.400 0.068 0.000 0.802 298 E CB -0.394 29.331 29.700 0.042 0.000 0.759 298 E HN 0.179 nan 8.360 nan 0.000 0.447 299 T N 0.992 115.578 114.554 0.052 0.000 2.721 299 T HA -0.223 4.127 4.350 0.000 0.000 0.268 299 T C 1.793 176.518 174.700 0.041 0.000 1.038 299 T CA 1.762 63.885 62.100 0.039 0.000 1.145 299 T CB -0.280 68.602 68.868 0.023 0.000 0.858 299 T HN 0.307 nan 8.240 nan 0.000 0.459 300 Q N -0.804 119.028 119.800 0.053 0.000 2.224 300 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 300 Q C 2.145 178.189 176.000 0.074 0.000 0.970 300 Q CA 1.253 57.087 55.803 0.050 0.000 0.865 300 Q CB -0.092 28.674 28.738 0.048 0.000 0.922 300 Q HN 0.654 nan 8.270 nan 0.000 0.445 301 H N 0.725 119.794 119.070 -0.001 0.000 2.317 301 H HA -0.043 4.513 4.556 0.000 0.000 0.304 301 H C 1.907 177.234 175.328 -0.001 0.000 1.067 301 H CA 1.608 57.656 56.048 -0.001 0.000 1.352 301 H CB 0.193 29.955 29.762 -0.001 0.000 1.398 301 H HN -0.101 nan 8.280 nan 0.000 0.510 302 K N 0.060 120.453 120.400 -0.012 0.000 2.218 302 K HA -0.100 4.220 4.320 0.000 0.000 0.205 302 K C 1.897 178.443 176.600 -0.090 0.000 1.046 302 K CA 1.386 57.633 56.287 -0.067 0.000 0.933 302 K CB -0.538 31.965 32.500 0.006 0.000 0.728 302 K HN 0.249 nan 8.250 nan 0.000 0.454 303 V N 0.452 120.328 119.914 -0.063 0.000 2.346 303 V HA -0.167 3.953 4.120 0.000 0.000 0.244 303 V C 2.227 178.275 176.094 -0.077 0.000 1.037 303 V CA 1.478 63.746 62.300 -0.052 0.000 1.029 303 V CB -0.346 31.462 31.823 -0.024 0.000 0.663 303 V HN 0.288 nan 8.190 nan 0.000 0.454 304 L N -0.179 120.985 121.223 -0.099 0.000 1.956 304 L HA -0.290 4.050 4.340 0.000 0.000 0.216 304 L C 2.642 179.433 176.870 -0.132 0.000 1.073 304 L CA 2.187 56.965 54.840 -0.102 0.000 0.762 304 L CB -0.731 41.268 42.059 -0.101 0.000 0.889 304 L HN 0.402 nan 8.230 nan 0.000 0.433 305 E N -0.240 119.821 120.200 -0.231 0.000 2.070 305 E HA -0.267 4.083 4.350 0.000 0.000 0.197 305 E C 2.215 178.752 176.600 -0.105 0.000 1.004 305 E CA 1.149 57.437 56.400 -0.186 0.000 0.805 305 E CB -0.145 29.403 29.700 -0.253 0.000 0.744 305 E HN 0.351 nan 8.360 nan 0.000 0.451 306 L N 0.742 121.908 121.223 -0.095 0.000 2.265 306 L HA -0.133 4.207 4.340 0.000 0.000 0.215 306 L C 2.126 178.969 176.870 -0.045 0.000 1.117 306 L CA 1.483 56.289 54.840 -0.057 0.000 0.782 306 L CB -0.909 41.122 42.059 -0.046 0.000 0.914 306 L HN 0.247 nan 8.230 nan 0.000 0.441 307 T N -0.620 113.904 114.554 -0.049 0.000 3.014 307 T HA 0.070 4.420 4.350 0.000 0.000 0.263 307 T C 1.971 176.652 174.700 -0.032 0.000 1.078 307 T CA 0.804 62.883 62.100 -0.035 0.000 1.135 307 T CB 0.243 69.092 68.868 -0.032 0.000 0.895 307 T HN 0.375 nan 8.240 nan 0.000 0.480 308 A N 1.834 124.630 122.820 -0.040 0.000 1.832 308 A HA -0.079 4.242 4.320 0.000 0.000 0.214 308 A C 2.217 179.786 177.584 -0.025 0.000 1.200 308 A CA 1.503 53.521 52.037 -0.032 0.000 0.610 308 A CB -0.654 18.323 19.000 -0.038 0.000 0.842 308 A HN 0.484 nan 8.150 nan 0.000 0.444 309 E N -0.160 120.023 120.200 -0.028 0.000 2.085 309 E HA -0.246 4.104 4.350 0.000 0.000 0.194 309 E C 2.049 178.638 176.600 -0.017 0.000 0.994 309 E CA 1.177 57.565 56.400 -0.021 0.000 0.801 309 E CB -0.254 29.433 29.700 -0.022 0.000 0.743 309 E HN 0.626 nan 8.360 nan 0.000 0.453 310 N N 0.987 119.676 118.700 -0.020 0.000 2.094 310 N HA -0.262 4.478 4.740 0.000 0.000 0.191 310 N C 1.857 177.359 175.510 -0.013 0.000 1.023 310 N CA 1.610 54.651 53.050 -0.016 0.000 0.857 310 N CB -0.160 38.316 38.487 -0.017 0.000 1.013 310 N HN 0.327 nan 8.380 nan 0.000 0.426 311 E N 0.694 120.886 120.200 -0.014 0.000 2.072 311 E HA -0.196 4.154 4.350 0.000 0.000 0.191 311 E C 2.274 178.868 176.600 -0.009 0.000 0.985 311 E CA 0.541 56.934 56.400 -0.011 0.000 0.801 311 E CB -0.101 29.592 29.700 -0.011 0.000 0.750 311 E HN 0.319 nan 8.360 nan 0.000 0.452 312 R N 0.672 121.166 120.500 -0.010 0.000 2.070 312 R HA -0.159 4.181 4.340 0.000 0.000 0.233 312 R C 2.521 178.816 176.300 -0.007 0.000 1.137 312 R CA 1.527 57.622 56.100 -0.008 0.000 0.945 312 R CB -0.468 29.827 30.300 -0.009 0.000 0.845 312 R HN 0.246 nan 8.270 nan 0.000 0.430 313 L N 0.860 122.078 121.223 -0.008 0.000 2.042 313 L HA -0.225 4.115 4.340 0.000 0.000 0.210 313 L C 2.930 179.796 176.870 -0.006 0.000 1.076 313 L CA 1.249 56.085 54.840 -0.007 0.000 0.749 313 L CB -0.683 41.371 42.059 -0.008 0.000 0.893 313 L HN 0.332 nan 8.230 nan 0.000 0.432 314 Q N 0.550 120.345 119.800 -0.007 0.000 2.077 314 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 314 Q C 2.246 178.243 176.000 -0.005 0.000 0.989 314 Q CA 1.720 57.519 55.803 -0.006 0.000 0.853 314 Q CB -0.142 28.592 28.738 -0.006 0.000 0.907 314 Q HN 0.500 nan 8.270 nan 0.000 0.418 315 K N 0.224 120.621 120.400 -0.005 0.000 2.026 315 K HA -0.170 4.150 4.320 0.000 0.000 0.208 315 K C 2.088 178.686 176.600 -0.003 0.000 1.048 315 K CA 1.174 57.459 56.287 -0.003 0.000 0.929 315 K CB -0.083 32.416 32.500 -0.003 0.000 0.713 315 K HN -0.103 nan 8.250 nan 0.000 0.439 316 K N 1.139 121.537 120.400 -0.003 0.000 2.103 316 K HA -0.117 4.203 4.320 0.000 0.000 0.207 316 K C 1.728 178.326 176.600 -0.003 0.000 1.048 316 K CA 1.135 57.420 56.287 -0.003 0.000 0.930 316 K CB -0.285 32.213 32.500 -0.003 0.000 0.716 316 K HN -0.071 nan 8.250 nan 0.000 0.444 317 V N 0.912 120.824 119.914 -0.004 0.000 2.427 317 V HA -0.199 3.921 4.120 0.000 0.000 0.248 317 V C 1.977 178.069 176.094 -0.003 0.000 1.051 317 V CA 1.940 64.238 62.300 -0.004 0.000 1.048 317 V CB -0.423 31.397 31.823 -0.005 0.000 0.666 317 V HN 0.389 nan 8.190 nan 0.000 0.456 318 E N -0.164 120.035 120.200 -0.003 0.000 2.031 318 E HA -0.278 4.073 4.350 0.000 0.000 0.193 318 E C 2.316 178.916 176.600 -0.001 0.000 0.994 318 E CA 1.544 57.943 56.400 -0.002 0.000 0.800 318 E CB -0.202 29.497 29.700 -0.002 0.000 0.752 318 E HN 0.648 nan 8.360 nan 0.000 0.447 319 Q N 0.645 120.444 119.800 -0.001 0.000 1.967 319 Q HA -0.218 4.122 4.340 0.000 0.000 0.210 319 Q C 2.469 178.470 176.000 0.001 0.000 1.005 319 Q CA 1.556 57.359 55.803 0.000 0.000 0.862 319 Q CB -0.360 28.379 28.738 0.000 0.000 0.939 319 Q HN 0.298 nan 8.270 nan 0.000 0.417 320 L N 0.361 121.584 121.223 -0.000 0.000 2.051 320 L HA -0.295 4.045 4.340 0.000 0.000 0.214 320 L C 2.553 179.422 176.870 -0.001 0.000 1.076 320 L CA 1.261 56.101 54.840 -0.001 0.000 0.758 320 L CB -0.670 41.388 42.059 -0.002 0.000 0.890 320 L HN 0.227 nan 8.230 nan 0.000 0.433 321 S N -0.551 115.148 115.700 -0.002 0.000 2.351 321 S HA -0.181 4.289 4.470 0.000 0.000 0.220 321 S C 1.977 176.578 174.600 0.000 0.000 1.035 321 S CA 1.208 59.407 58.200 -0.002 0.000 1.031 321 S CB -0.262 62.936 63.200 -0.003 0.000 0.928 321 S HN 0.358 nan 8.310 nan 0.000 0.433 322 R N 0.815 121.316 120.500 0.002 0.000 2.115 322 R HA -0.191 4.149 4.340 0.000 0.000 0.239 322 R C 2.433 178.737 176.300 0.006 0.000 1.133 322 R CA 1.750 57.852 56.100 0.004 0.000 0.935 322 R CB -0.546 29.756 30.300 0.004 0.000 0.853 322 R HN 0.303 nan 8.270 nan 0.000 0.433 323 E N 0.997 121.200 120.200 0.006 0.000 2.049 323 E HA -0.174 4.176 4.350 0.000 0.000 0.198 323 E C 1.970 178.576 176.600 0.011 0.000 1.007 323 E CA 1.229 57.635 56.400 0.009 0.000 0.809 323 E CB -0.343 29.362 29.700 0.008 0.000 0.749 323 E HN 0.234 nan 8.360 nan 0.000 0.450 324 L N -0.169 121.057 121.223 0.005 0.000 2.013 324 L HA -0.265 4.075 4.340 0.000 0.000 0.212 324 L C 2.575 179.447 176.870 0.004 0.000 1.073 324 L CA 1.713 56.554 54.840 0.001 0.000 0.753 324 L CB -0.560 41.495 42.059 -0.006 0.000 0.890 324 L HN 0.231 nan 8.230 nan 0.000 0.432 325 S N -1.107 114.596 115.700 0.005 0.000 2.343 325 S HA -0.209 4.261 4.470 0.000 0.000 0.219 325 S C 1.933 176.544 174.600 0.018 0.000 1.033 325 S CA 2.075 60.280 58.200 0.008 0.000 1.014 325 S CB -0.248 62.956 63.200 0.006 0.000 0.915 325 S HN 0.453 nan 8.310 nan 0.000 0.435 326 T N 3.257 117.822 114.554 0.018 0.000 2.607 326 T HA -0.111 4.239 4.350 0.000 0.000 0.267 326 T C 1.781 176.504 174.700 0.038 0.000 1.049 326 T CA 1.738 63.853 62.100 0.024 0.000 1.162 326 T CB -0.700 68.179 68.868 0.019 0.000 0.863 326 T HN 0.308 nan 8.240 nan 0.000 0.424 327 L N 0.331 121.579 121.223 0.040 0.000 2.043 327 L HA -0.189 4.151 4.340 0.000 0.000 0.212 327 L C 2.958 179.886 176.870 0.097 0.000 1.075 327 L CA 1.579 56.457 54.840 0.064 0.000 0.752 327 L CB -0.457 41.633 42.059 0.053 0.000 0.891 327 L HN 0.255 nan 8.230 nan 0.000 0.432 328 R N -0.343 120.195 120.500 0.062 0.000 2.092 328 R HA -0.116 4.224 4.340 0.000 0.000 0.231 328 R C 1.945 178.308 176.300 0.104 0.000 1.119 328 R CA 1.417 57.557 56.100 0.067 0.000 0.970 328 R CB -0.429 29.875 30.300 0.007 0.000 0.864 328 R HN 0.584 nan 8.270 nan 0.000 0.440 329 N N 0.813 119.556 118.700 0.072 0.000 2.039 329 N HA -0.164 4.576 4.740 0.000 0.000 0.193 329 N C 1.927 177.487 175.510 0.083 0.000 1.044 329 N CA 0.952 54.041 53.050 0.065 0.000 0.847 329 N CB -0.193 38.318 38.487 0.041 0.000 1.030 329 N HN 0.060 nan 8.380 nan 0.000 0.422 330 L N 0.019 121.289 121.223 0.078 0.000 2.051 330 L HA -0.239 4.101 4.340 0.000 0.000 0.214 330 L C 2.229 179.146 176.870 0.078 0.000 1.076 330 L CA 1.303 56.179 54.840 0.061 0.000 0.758 330 L CB -0.383 41.708 42.059 0.054 0.000 0.890 330 L HN 0.220 nan 8.230 nan 0.000 0.433 331 F N 0.352 120.302 119.950 -0.000 0.000 2.163 331 F HA -0.179 4.348 4.527 0.000 0.000 0.297 331 F C 2.558 178.358 175.800 -0.000 0.000 1.094 331 F CA 1.579 59.578 58.000 -0.000 0.000 1.290 331 F CB -0.135 38.865 39.000 -0.000 0.000 1.017 331 F HN -0.135 nan 8.300 nan 0.000 0.483 332 K N -0.083 120.511 120.400 0.323 0.000 2.148 332 K HA -0.141 4.179 4.320 0.000 0.000 0.204 332 K C 1.715 178.371 176.600 0.094 0.000 1.050 332 K CA 1.255 57.670 56.287 0.214 0.000 0.942 332 K CB -0.109 32.471 32.500 0.133 0.000 0.724 332 K HN 0.368 nan 8.250 nan 0.000 0.446 333 Q N 0.645 120.479 119.800 0.058 0.000 2.466 333 Q HA 0.081 4.422 4.340 0.000 0.000 0.210 333 Q C 0.085 176.072 176.000 -0.021 0.000 0.961 333 Q CA -0.146 55.667 55.803 0.017 0.000 0.953 333 Q CB 0.123 28.870 28.738 0.015 0.000 1.011 333 Q HN 0.292 nan 8.270 nan 0.000 0.516 334 L N 0.938 122.123 121.223 -0.063 0.000 2.483 334 L HA -0.072 4.268 4.340 0.000 0.000 0.277 334 L C -1.038 175.786 176.870 -0.078 0.000 1.248 334 L CA -0.925 53.842 54.840 -0.121 0.000 0.825 334 L CB -0.130 41.770 42.059 -0.265 0.000 1.096 334 L HN 0.014 nan 8.230 nan 0.000 0.512 335 P HA -0.231 nan 4.420 nan 0.000 0.216 335 P C -0.869 176.409 177.300 -0.037 0.000 1.151 335 P CA 1.695 64.765 63.100 -0.050 0.000 0.953 335 P CB 0.212 31.879 31.700 -0.055 0.000 0.789 336 E N 0.000 120.175 120.200 -0.042 0.000 2.725 336 E HA 0.000 4.350 4.350 0.000 0.000 0.291 336 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 336 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440