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 3m06_1_D DATA FIRST_RESID 267 DATA SEQUENCE ELLQRCESLE KKTATFENIV CVLNREVERV AMTAEACSRQ HRLDQDKIEA DATA SEQUENCE LSSKVQQLER SI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 267 E C 0.000 176.597 176.600 -0.005 0.000 1.382 267 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 267 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 268 L N 1.109 122.329 121.223 -0.005 0.000 2.071 268 L HA 0.166 4.506 4.340 0.000 0.000 0.201 268 L C 2.296 179.163 176.870 -0.005 0.000 1.076 268 L CA 0.742 55.579 54.840 -0.006 0.000 0.755 268 L CB -0.034 42.022 42.059 -0.005 0.000 0.915 268 L HN 0.093 nan 8.230 nan 0.000 0.445 269 L N 0.026 121.246 121.223 -0.004 0.000 2.187 269 L HA -0.240 4.100 4.340 0.000 0.000 0.213 269 L C 2.574 179.442 176.870 -0.003 0.000 1.100 269 L CA 1.565 56.403 54.840 -0.003 0.000 0.765 269 L CB -0.674 41.383 42.059 -0.002 0.000 0.904 269 L HN 0.491 nan 8.230 nan 0.000 0.437 270 Q N -0.010 119.788 119.800 -0.004 0.000 1.942 270 Q HA -0.270 4.070 4.340 0.000 0.000 0.203 270 Q C 2.365 178.362 176.000 -0.005 0.000 0.987 270 Q CA 1.958 57.758 55.803 -0.003 0.000 0.844 270 Q CB -0.250 28.486 28.738 -0.004 0.000 0.911 270 Q HN 0.403 nan 8.270 nan 0.000 0.423 271 R N -0.326 120.170 120.500 -0.007 0.000 2.178 271 R HA -0.226 4.114 4.340 0.000 0.000 0.257 271 R C 2.610 178.904 176.300 -0.010 0.000 1.163 271 R CA 1.742 57.837 56.100 -0.009 0.000 0.981 271 R CB -0.859 29.435 30.300 -0.011 0.000 0.878 271 R HN 0.457 nan 8.270 nan 0.000 0.454 272 C N 1.183 120.478 119.300 -0.008 0.000 2.453 272 C HA -0.100 4.360 4.460 0.000 0.000 0.277 272 C C 2.473 177.460 174.990 -0.005 0.000 1.262 272 C CA 1.369 60.383 59.018 -0.007 0.000 1.718 272 C CB -0.784 26.953 27.740 -0.005 0.000 2.031 272 C HN 0.620 nan 8.230 nan 0.000 0.480 273 E N 0.711 120.909 120.200 -0.003 0.000 2.358 273 E HA -0.094 4.256 4.350 0.000 0.000 0.195 273 E C 1.894 178.494 176.600 -0.000 0.000 1.010 273 E CA 1.242 57.642 56.400 -0.000 0.000 0.856 273 E CB -0.333 29.368 29.700 0.000 0.000 0.795 273 E HN 0.719 nan 8.360 nan 0.000 0.504 274 S N 1.538 117.236 115.700 -0.003 0.000 2.357 274 S HA -0.082 4.388 4.470 0.000 0.000 0.221 274 S C 2.071 176.667 174.600 -0.006 0.000 1.031 274 S CA 0.548 58.746 58.200 -0.004 0.000 0.982 274 S CB -0.533 62.663 63.200 -0.007 0.000 0.853 274 S HN 0.319 nan 8.310 nan 0.000 0.458 275 L N 1.059 122.275 121.223 -0.012 0.000 2.044 275 L HA 0.044 4.385 4.340 0.000 0.000 0.205 275 L C 2.957 179.821 176.870 -0.010 0.000 1.075 275 L CA 1.676 56.504 54.840 -0.021 0.000 0.747 275 L CB -0.841 41.199 42.059 -0.031 0.000 0.903 275 L HN 0.398 nan 8.230 nan 0.000 0.435 276 E N 0.566 120.764 120.200 -0.003 0.000 2.197 276 E HA -0.339 4.011 4.350 0.000 0.000 0.205 276 E C 2.072 178.681 176.600 0.015 0.000 1.029 276 E CA 1.953 58.357 56.400 0.006 0.000 0.828 276 E CB 0.107 29.810 29.700 0.005 0.000 0.737 276 E HN 0.140 nan 8.360 nan 0.000 0.464 277 K N 0.769 121.177 120.400 0.013 0.000 2.067 277 K HA -0.046 4.274 4.320 0.000 0.000 0.203 277 K C 1.820 178.439 176.600 0.032 0.000 1.048 277 K CA 1.479 57.779 56.287 0.021 0.000 0.954 277 K CB -0.072 32.437 32.500 0.015 0.000 0.737 277 K HN -0.094 nan 8.250 nan 0.000 0.444 278 K N -0.281 120.131 120.400 0.021 0.000 2.074 278 K HA -0.092 4.228 4.320 0.000 0.000 0.209 278 K C 1.891 178.531 176.600 0.068 0.000 1.048 278 K CA 2.213 58.517 56.287 0.030 0.000 0.926 278 K CB -0.404 32.091 32.500 -0.010 0.000 0.713 278 K HN 0.234 nan 8.250 nan 0.000 0.444 279 T N 0.349 114.927 114.554 0.041 0.000 2.833 279 T HA -0.114 4.236 4.350 0.000 0.000 0.269 279 T C 1.834 176.629 174.700 0.159 0.000 1.054 279 T CA 1.143 63.298 62.100 0.092 0.000 1.135 279 T CB -0.251 68.637 68.868 0.034 0.000 0.869 279 T HN 0.326 nan 8.240 nan 0.000 0.466 280 A N 2.090 124.967 122.820 0.095 0.000 1.873 280 A HA -0.120 4.200 4.320 0.000 0.000 0.215 280 A C 2.688 180.322 177.584 0.083 0.000 1.186 280 A CA 2.213 54.296 52.037 0.077 0.000 0.616 280 A CB -1.351 17.677 19.000 0.047 0.000 0.823 280 A HN 0.605 nan 8.150 nan 0.000 0.442 281 T N -3.220 111.388 114.554 0.090 0.000 2.867 281 T HA -0.155 4.195 4.350 0.000 0.000 0.268 281 T C 1.718 176.485 174.700 0.111 0.000 1.057 281 T CA 1.530 63.678 62.100 0.080 0.000 1.136 281 T CB -0.517 68.395 68.868 0.073 0.000 0.874 281 T HN 0.342 nan 8.240 nan 0.000 0.466 282 F N 3.165 123.115 119.950 -0.000 0.000 2.113 282 F HA 0.045 4.572 4.527 0.000 0.000 0.297 282 F C 2.856 178.656 175.800 -0.000 0.000 1.103 282 F CA 2.090 60.090 58.000 -0.000 0.000 1.248 282 F CB -1.037 37.963 39.000 -0.000 0.000 0.999 282 F HN 0.345 nan 8.300 nan 0.000 0.475 283 E N 0.923 121.172 120.200 0.082 0.000 2.065 283 E HA -0.326 4.024 4.350 0.000 0.000 0.201 283 E C 1.806 178.339 176.600 -0.111 0.000 1.016 283 E CA 1.961 58.343 56.400 -0.030 0.000 0.818 283 E CB -1.503 28.225 29.700 0.047 0.000 0.749 283 E HN 0.584 nan 8.360 nan 0.000 0.453 284 N N 0.631 119.296 118.700 -0.059 0.000 2.061 284 N HA -0.134 4.606 4.740 0.000 0.000 0.193 284 N C 1.797 177.245 175.510 -0.102 0.000 1.030 284 N CA 1.809 54.822 53.050 -0.062 0.000 0.856 284 N CB -0.321 38.151 38.487 -0.025 0.000 1.023 284 N HN 0.501 nan 8.380 nan 0.000 0.424 285 I N 0.480 120.966 120.570 -0.141 0.000 2.208 285 I HA -0.163 4.007 4.170 0.000 0.000 0.245 285 I C 2.097 178.099 176.117 -0.193 0.000 1.097 285 I CA 0.914 62.122 61.300 -0.152 0.000 1.363 285 I CB -1.409 36.498 38.000 -0.157 0.000 1.051 285 I HN -0.066 nan 8.210 nan 0.000 0.413 286 V N 0.255 119.987 119.914 -0.303 0.000 2.667 286 V HA -0.214 3.906 4.120 0.000 0.000 0.252 286 V C 2.740 178.743 176.094 -0.151 0.000 1.065 286 V CA 1.138 63.279 62.300 -0.266 0.000 1.083 286 V CB -0.680 30.910 31.823 -0.387 0.000 0.692 286 V HN 0.451 nan 8.190 nan 0.000 0.468 287 C N -0.558 118.667 119.300 -0.124 0.000 2.473 287 C HA -0.100 4.360 4.460 0.000 0.000 0.279 287 C C 2.755 177.708 174.990 -0.063 0.000 1.250 287 C CA 0.881 59.854 59.018 -0.076 0.000 1.713 287 C CB -0.727 26.979 27.740 -0.058 0.000 2.066 287 C HN 0.414 nan 8.230 nan 0.000 0.474 288 V N 1.061 120.937 119.914 -0.063 0.000 2.282 288 V HA -0.253 3.867 4.120 0.000 0.000 0.249 288 V C 2.356 178.419 176.094 -0.051 0.000 1.057 288 V CA 2.306 64.576 62.300 -0.050 0.000 1.032 288 V CB -0.860 30.935 31.823 -0.046 0.000 0.645 288 V HN 0.558 nan 8.190 nan 0.000 0.447 289 L N 1.054 122.237 121.223 -0.067 0.000 1.971 289 L HA -0.258 4.082 4.340 0.000 0.000 0.215 289 L C 2.265 179.106 176.870 -0.048 0.000 1.072 289 L CA 2.825 57.629 54.840 -0.061 0.000 0.758 289 L CB -1.075 40.935 42.059 -0.083 0.000 0.889 289 L HN 0.505 nan 8.230 nan 0.000 0.433 290 N N -0.677 117.990 118.700 -0.054 0.000 2.137 290 N HA -0.244 4.496 4.740 0.000 0.000 0.190 290 N C 1.979 177.471 175.510 -0.031 0.000 1.017 290 N CA 2.275 55.301 53.050 -0.041 0.000 0.859 290 N CB -0.136 38.324 38.487 -0.043 0.000 1.002 290 N HN 0.432 nan 8.380 nan 0.000 0.428 291 R N 0.335 120.817 120.500 -0.031 0.000 2.090 291 R HA 0.129 4.469 4.340 0.000 0.000 0.228 291 R C 2.077 178.365 176.300 -0.020 0.000 1.110 291 R CA 1.572 57.659 56.100 -0.023 0.000 0.973 291 R CB -1.252 29.035 30.300 -0.022 0.000 0.869 291 R HN 0.313 nan 8.270 nan 0.000 0.440 292 E N 0.013 120.199 120.200 -0.023 0.000 2.418 292 E HA 0.009 4.359 4.350 0.000 0.000 0.197 292 E C 1.617 178.207 176.600 -0.017 0.000 1.026 292 E CA 0.971 57.360 56.400 -0.019 0.000 0.862 292 E CB 0.331 30.019 29.700 -0.020 0.000 0.799 292 E HN 0.343 nan 8.360 nan 0.000 0.518 293 V N -0.444 119.459 119.914 -0.019 0.000 3.565 293 V HA 0.013 4.133 4.120 0.000 0.000 0.260 293 V C 1.276 177.362 176.094 -0.013 0.000 1.231 293 V CA 0.717 63.007 62.300 -0.016 0.000 1.100 293 V CB 0.171 31.983 31.823 -0.018 0.000 0.807 293 V HN 0.133 nan 8.190 nan 0.000 0.454 294 E N -0.099 120.093 120.200 -0.013 0.000 2.112 294 E HA -0.107 4.243 4.350 0.000 0.000 0.190 294 E C 2.246 178.841 176.600 -0.009 0.000 0.979 294 E CA 0.671 57.065 56.400 -0.010 0.000 0.814 294 E CB -0.073 29.621 29.700 -0.011 0.000 0.762 294 E HN 0.424 nan 8.360 nan 0.000 0.460 295 R N 0.932 121.427 120.500 -0.010 0.000 2.088 295 R HA -0.150 4.190 4.340 0.000 0.000 0.232 295 R C 2.409 178.705 176.300 -0.007 0.000 1.136 295 R CA 1.493 57.588 56.100 -0.008 0.000 0.926 295 R CB -0.536 29.759 30.300 -0.009 0.000 0.837 295 R HN 0.042 nan 8.270 nan 0.000 0.429 296 V N 1.278 121.187 119.914 -0.008 0.000 2.317 296 V HA -0.340 3.780 4.120 0.000 0.000 0.251 296 V C 2.511 178.602 176.094 -0.006 0.000 1.065 296 V CA 2.077 64.373 62.300 -0.007 0.000 1.049 296 V CB -0.911 30.907 31.823 -0.008 0.000 0.651 296 V HN 0.563 nan 8.190 nan 0.000 0.450 297 A N 0.672 123.489 122.820 -0.006 0.000 1.892 297 A HA -0.303 4.017 4.320 0.000 0.000 0.218 297 A C 2.263 179.845 177.584 -0.003 0.000 1.188 297 A CA 2.783 54.817 52.037 -0.005 0.000 0.631 297 A CB -0.492 18.505 19.000 -0.005 0.000 0.822 297 A HN 0.724 nan 8.150 nan 0.000 0.447 298 M N -0.987 118.612 119.600 -0.003 0.000 2.334 298 M HA -0.005 4.475 4.480 0.000 0.000 0.266 298 M C 1.849 178.149 176.300 0.001 0.000 1.082 298 M CA 1.867 57.167 55.300 -0.001 0.000 1.141 298 M CB -1.220 31.379 32.600 -0.001 0.000 1.380 298 M HN 0.327 nan 8.290 nan 0.000 0.440 299 T N -1.553 113.001 114.554 -0.001 0.000 3.025 299 T HA 0.152 4.502 4.350 0.000 0.000 0.270 299 T C 1.687 176.388 174.700 0.001 0.000 1.126 299 T CA 1.041 63.141 62.100 0.000 0.000 1.105 299 T CB -0.427 68.440 68.868 -0.001 0.000 0.884 299 T HN 0.518 nan 8.240 nan 0.000 0.522 300 A N 0.602 123.422 122.820 0.000 0.000 2.115 300 A HA 0.526 4.846 4.320 0.000 0.000 0.211 300 A C 2.314 179.900 177.584 0.004 0.000 1.169 300 A CA 0.898 52.935 52.037 -0.000 0.000 0.787 300 A CB -0.678 18.320 19.000 -0.004 0.000 0.858 300 A HN 0.644 nan 8.150 nan 0.000 0.474 301 E N -0.037 120.165 120.200 0.005 0.000 2.158 301 E HA 0.193 4.543 4.350 0.000 0.000 0.191 301 E C 2.161 178.769 176.600 0.012 0.000 0.982 301 E CA 1.442 57.847 56.400 0.008 0.000 0.823 301 E CB -0.944 28.759 29.700 0.006 0.000 0.766 301 E HN 0.841 nan 8.360 nan 0.000 0.468 302 A N 0.394 123.220 122.820 0.010 0.000 1.858 302 A HA -0.136 4.184 4.320 0.000 0.000 0.216 302 A C 2.555 180.151 177.584 0.020 0.000 1.190 302 A CA 1.577 53.621 52.037 0.013 0.000 0.617 302 A CB -1.113 17.892 19.000 0.009 0.000 0.827 302 A HN 0.647 nan 8.150 nan 0.000 0.443 303 C N 0.170 119.482 119.300 0.019 0.000 2.421 303 C HA -0.002 4.458 4.460 0.000 0.000 0.296 303 C C 2.778 177.796 174.990 0.047 0.000 1.470 303 C CA 1.195 60.229 59.018 0.027 0.000 1.779 303 C CB -1.558 26.190 27.740 0.013 0.000 1.715 303 C HN 0.588 nan 8.230 nan 0.000 0.564 304 S N -0.410 115.317 115.700 0.044 0.000 2.503 304 S HA 0.058 4.528 4.470 0.000 0.000 0.215 304 S C 2.285 176.927 174.600 0.070 0.000 1.003 304 S CA 0.810 59.050 58.200 0.067 0.000 0.910 304 S CB -0.077 63.149 63.200 0.043 0.000 0.790 304 S HN 0.785 nan 8.310 nan 0.000 0.514 305 R N 1.224 121.751 120.500 0.044 0.000 2.200 305 R HA 0.203 4.543 4.340 0.000 0.000 0.208 305 R C 1.880 178.195 176.300 0.026 0.000 1.033 305 R CA 0.648 56.764 56.100 0.028 0.000 1.000 305 R CB -0.937 29.373 30.300 0.016 0.000 0.906 305 R HN 0.282 nan 8.270 nan 0.000 0.462 306 Q N -0.485 119.341 119.800 0.043 0.000 2.096 306 Q HA -0.077 4.263 4.340 0.000 0.000 0.197 306 Q C 1.831 177.869 176.000 0.064 0.000 0.964 306 Q CA 1.423 57.252 55.803 0.044 0.000 0.838 306 Q CB -0.255 28.511 28.738 0.047 0.000 0.906 306 Q HN 0.876 nan 8.270 nan 0.000 0.444 307 H N 0.368 119.437 119.070 -0.001 0.000 2.502 307 H HA 0.035 4.591 4.556 -0.000 0.000 0.283 307 H C 2.005 177.332 175.328 -0.001 0.000 1.015 307 H CA 1.347 57.395 56.048 -0.001 0.000 1.298 307 H CB 0.477 30.239 29.762 -0.001 0.000 1.411 307 H HN 0.165 nan 8.280 nan 0.000 0.556 308 R N 1.154 121.586 120.500 -0.113 0.000 2.148 308 R HA 0.033 4.373 4.340 0.000 0.000 0.223 308 R C 2.455 178.676 176.300 -0.132 0.000 1.088 308 R CA 1.040 57.050 56.100 -0.151 0.000 0.985 308 R CB -1.009 29.263 30.300 -0.046 0.000 0.880 308 R HN 0.390 nan 8.270 nan 0.000 0.451 309 L N -0.198 120.975 121.223 -0.085 0.000 2.249 309 L HA 0.063 4.403 4.340 0.000 0.000 0.207 309 L C 1.535 178.365 176.870 -0.066 0.000 1.090 309 L CA 0.686 55.490 54.840 -0.059 0.000 0.802 309 L CB 0.010 42.052 42.059 -0.028 0.000 0.947 309 L HN 0.260 nan 8.230 nan 0.000 0.453 310 D N 0.243 120.598 120.400 -0.074 0.000 2.110 310 D HA -0.154 4.486 4.640 0.000 0.000 0.202 310 D C 2.534 178.777 176.300 -0.094 0.000 0.975 310 D CA 1.542 55.510 54.000 -0.054 0.000 0.839 310 D CB -0.299 40.502 40.800 0.002 0.000 0.996 310 D HN 0.240 nan 8.370 nan 0.000 0.464 311 Q N 0.722 120.386 119.800 -0.227 0.000 2.308 311 Q HA -0.140 4.200 4.340 0.000 0.000 0.209 311 Q C 1.839 177.758 176.000 -0.134 0.000 0.985 311 Q CA 2.426 58.091 55.803 -0.229 0.000 0.881 311 Q CB -1.683 26.744 28.738 -0.519 0.000 0.917 311 Q HN 0.624 nan 8.270 nan 0.000 0.443 312 D N -0.247 120.079 120.400 -0.124 0.000 2.144 312 D HA 0.073 4.713 4.640 0.000 0.000 0.207 312 D C 2.347 178.618 176.300 -0.048 0.000 0.970 312 D CA 2.304 56.258 54.000 -0.076 0.000 0.853 312 D CB -0.715 40.043 40.800 -0.070 0.000 1.007 312 D HN 0.730 nan 8.370 nan 0.000 0.469 313 K N 0.366 120.739 120.400 -0.044 0.000 2.097 313 K HA 0.071 4.391 4.320 0.000 0.000 0.206 313 K C 2.096 178.684 176.600 -0.020 0.000 1.049 313 K CA 1.345 57.615 56.287 -0.027 0.000 0.933 313 K CB -0.738 31.748 32.500 -0.022 0.000 0.717 313 K HN 0.440 nan 8.250 nan 0.000 0.442 314 I N 1.559 122.116 120.570 -0.022 0.000 2.110 314 I HA -0.125 4.046 4.170 0.000 0.000 0.236 314 I C 3.082 179.192 176.117 -0.011 0.000 1.068 314 I CA 1.850 63.143 61.300 -0.012 0.000 1.333 314 I CB -1.393 36.604 38.000 -0.005 0.000 1.054 314 I HN 0.589 nan 8.210 nan 0.000 0.402 315 E N 1.102 121.292 120.200 -0.016 0.000 2.219 315 E HA -0.172 4.178 4.350 0.000 0.000 0.198 315 E C 2.294 178.888 176.600 -0.011 0.000 0.998 315 E CA 1.764 58.157 56.400 -0.012 0.000 0.818 315 E CB -0.787 28.903 29.700 -0.016 0.000 0.741 315 E HN 0.611 nan 8.360 nan 0.000 0.477 316 A N -0.158 122.654 122.820 -0.014 0.000 1.855 316 A HA 0.275 4.595 4.320 0.000 0.000 0.213 316 A C 2.342 179.921 177.584 -0.008 0.000 1.195 316 A CA 1.230 53.260 52.037 -0.012 0.000 0.610 316 A CB -0.188 18.803 19.000 -0.014 0.000 0.837 316 A HN 0.421 nan 8.150 nan 0.000 0.444 317 L N 0.074 121.293 121.223 -0.008 0.000 2.456 317 L HA -0.049 4.291 4.340 0.000 0.000 0.224 317 L C 2.555 179.423 176.870 -0.004 0.000 1.148 317 L CA 1.366 56.203 54.840 -0.005 0.000 0.825 317 L CB -0.205 41.851 42.059 -0.005 0.000 0.937 317 L HN 0.400 nan 8.230 nan 0.000 0.450 318 S N -1.428 114.270 115.700 -0.004 0.000 2.470 318 S HA -0.103 4.367 4.470 0.000 0.000 0.225 318 S C 2.265 176.864 174.600 -0.002 0.000 1.006 318 S CA 0.972 59.171 58.200 -0.002 0.000 0.934 318 S CB -0.071 63.128 63.200 -0.001 0.000 0.778 318 S HN 0.631 nan 8.310 nan 0.000 0.517 319 S N 1.133 116.831 115.700 -0.003 0.000 2.387 319 S HA 0.024 4.494 4.470 0.000 0.000 0.226 319 S C 1.775 176.373 174.600 -0.003 0.000 1.026 319 S CA 0.641 58.840 58.200 -0.003 0.000 0.972 319 S CB -0.440 62.758 63.200 -0.004 0.000 0.814 319 S HN 0.488 nan 8.310 nan 0.000 0.477 320 K N 0.684 121.082 120.400 -0.003 0.000 2.063 320 K HA -0.007 4.313 4.320 0.000 0.000 0.208 320 K C 2.111 178.710 176.600 -0.002 0.000 1.048 320 K CA 1.476 57.762 56.287 -0.002 0.000 0.928 320 K CB -0.485 32.014 32.500 -0.003 0.000 0.713 320 K HN 0.282 nan 8.250 nan 0.000 0.442 321 V N 1.276 121.189 119.914 -0.001 0.000 2.323 321 V HA -0.226 3.894 4.120 0.000 0.000 0.244 321 V C 2.361 178.454 176.094 -0.001 0.000 1.041 321 V CA 1.581 63.881 62.300 -0.001 0.000 1.025 321 V CB -0.412 31.411 31.823 -0.000 0.000 0.656 321 V HN 0.385 nan 8.190 nan 0.000 0.451 322 Q N -0.454 119.346 119.800 -0.001 0.000 2.439 322 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 322 Q C 2.122 178.122 176.000 -0.001 0.000 0.978 322 Q CA 1.708 57.511 55.803 -0.000 0.000 0.897 322 Q CB 0.127 28.865 28.738 -0.000 0.000 0.956 322 Q HN 0.738 nan 8.270 nan 0.000 0.483 323 Q N 0.238 120.037 119.800 -0.001 0.000 2.013 323 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 323 Q C 1.774 177.773 176.000 -0.001 0.000 0.974 323 Q CA 1.148 56.950 55.803 -0.001 0.000 0.826 323 Q CB -0.256 28.481 28.738 -0.001 0.000 0.895 323 Q HN 0.456 nan 8.270 nan 0.000 0.448 324 L N 0.708 121.931 121.223 -0.001 0.000 2.450 324 L HA -0.100 4.240 4.340 0.000 0.000 0.224 324 L C 2.477 179.347 176.870 -0.000 0.000 1.149 324 L CA 1.250 56.090 54.840 -0.001 0.000 0.816 324 L CB -0.687 41.371 42.059 -0.001 0.000 0.932 324 L HN 0.504 nan 8.230 nan 0.000 0.449 325 E N 1.233 121.432 120.200 -0.000 0.000 2.250 325 E HA -0.132 4.218 4.350 0.000 0.000 0.192 325 E C 2.137 178.737 176.600 -0.000 0.000 0.986 325 E CA 0.856 57.256 56.400 -0.000 0.000 0.849 325 E CB -0.192 29.508 29.700 0.000 0.000 0.797 325 E HN 0.713 nan 8.360 nan 0.000 0.482 326 R N -0.379 120.121 120.500 -0.000 0.000 2.373 326 R HA 0.142 4.482 4.340 0.000 0.000 0.221 326 R C 2.221 178.520 176.300 -0.000 0.000 0.893 326 R CA 1.051 57.151 56.100 -0.000 0.000 1.049 326 R CB -0.126 30.174 30.300 -0.000 0.000 1.119 326 R HN 0.264 nan 8.270 nan 0.000 0.535 327 S N 0.217 115.917 115.700 -0.000 0.000 2.522 327 S HA 0.173 4.643 4.470 0.000 0.000 0.227 327 S C 0.954 175.554 174.600 -0.000 0.000 0.986 327 S CA -0.071 58.129 58.200 -0.000 0.000 0.929 327 S CB -0.217 62.983 63.200 -0.001 0.000 0.769 327 S HN 0.310 nan 8.310 nan 0.000 0.529 328 I N 0.000 120.570 120.570 -0.000 0.000 0.000 328 I HA 0.000 4.170 4.170 0.000 0.000 0.000 328 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 328 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000