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_C 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 0.000 176.601 176.600 0.002 0.000 1.382 267 E CA 0.000 56.401 56.400 0.002 0.000 0.976 267 E CB 0.000 29.701 29.700 0.002 0.000 0.812 268 L N 1.637 122.862 121.223 0.002 0.000 2.211 268 L HA -0.223 4.117 4.340 0.001 0.000 0.216 268 L C 3.400 180.271 176.870 0.002 0.000 1.092 268 L CA 2.544 57.386 54.840 0.003 0.000 0.767 268 L CB -1.532 40.529 42.059 0.003 0.000 0.894 268 L HN 0.844 nan 8.230 nan 0.000 0.437 269 L N 0.271 121.495 121.223 0.001 0.000 1.944 269 L HA -0.286 4.054 4.340 0.001 0.000 0.218 269 L C 2.609 179.478 176.870 -0.001 0.000 1.075 269 L CA 2.891 57.731 54.840 0.000 0.000 0.767 269 L CB -1.618 40.441 42.059 -0.000 0.000 0.890 269 L HN 0.539 nan 8.230 nan 0.000 0.434 270 Q N -1.023 118.776 119.800 -0.001 0.000 2.163 270 Q HA 0.051 4.391 4.340 0.001 0.000 0.198 270 Q C 2.333 178.333 176.000 -0.001 0.000 0.954 270 Q CA 1.244 57.046 55.803 -0.002 0.000 0.851 270 Q CB -0.529 28.207 28.738 -0.003 0.000 0.928 270 Q HN 0.625 nan 8.270 nan 0.000 0.459 271 R N 0.975 121.475 120.500 0.001 0.000 2.249 271 R HA -0.090 4.250 4.340 0.001 0.000 0.230 271 R C 2.075 178.377 176.300 0.004 0.000 1.121 271 R CA 1.649 57.750 56.100 0.002 0.000 0.997 271 R CB -1.693 28.610 30.300 0.004 0.000 0.867 271 R HN 0.613 nan 8.270 nan 0.000 0.465 272 C N -1.457 117.845 119.300 0.003 0.000 2.558 272 C HA 0.313 4.774 4.460 0.001 0.000 0.288 272 C C 2.994 177.985 174.990 0.002 0.000 1.338 272 C CA 1.249 60.270 59.018 0.004 0.000 1.760 272 C CB 0.157 27.899 27.740 0.004 0.000 2.159 272 C HN 0.687 nan 8.230 nan 0.000 0.518 273 E N 0.588 120.787 120.200 -0.001 0.000 2.152 273 E HA -0.110 4.240 4.350 0.001 0.000 0.192 273 E C 1.987 178.582 176.600 -0.008 0.000 0.983 273 E CA 1.737 58.134 56.400 -0.005 0.000 0.818 273 E CB -1.020 28.676 29.700 -0.006 0.000 0.758 273 E HN 0.760 nan 8.360 nan 0.000 0.467 274 S N 0.155 115.850 115.700 -0.008 0.000 2.383 274 S HA 0.039 4.510 4.470 0.001 0.000 0.227 274 S C 2.100 176.694 174.600 -0.009 0.000 1.026 274 S CA 0.980 59.172 58.200 -0.012 0.000 0.981 274 S CB -0.172 63.023 63.200 -0.009 0.000 0.818 274 S HN 0.478 nan 8.310 nan 0.000 0.472 275 L N 1.032 122.256 121.223 0.002 0.000 2.141 275 L HA -0.062 4.279 4.340 0.001 0.000 0.209 275 L C 2.562 179.438 176.870 0.010 0.000 1.094 275 L CA 1.078 55.926 54.840 0.013 0.000 0.763 275 L CB -0.326 41.745 42.059 0.019 0.000 0.908 275 L HN 0.312 nan 8.230 nan 0.000 0.437 276 E N 0.400 120.601 120.200 0.003 0.000 2.153 276 E HA -0.239 4.111 4.350 0.001 0.000 0.194 276 E C 2.357 178.952 176.600 -0.009 0.000 0.988 276 E CA 1.686 58.086 56.400 0.001 0.000 0.811 276 E CB 0.140 29.839 29.700 -0.001 0.000 0.746 276 E HN 0.422 nan 8.360 nan 0.000 0.466 277 K N 0.362 120.748 120.400 -0.024 0.000 2.166 277 K HA 0.071 4.392 4.320 0.001 0.000 0.201 277 K C 2.107 178.657 176.600 -0.083 0.000 1.052 277 K CA 1.224 57.483 56.287 -0.046 0.000 0.969 277 K CB -0.973 31.497 32.500 -0.049 0.000 0.761 277 K HN 0.188 nan 8.250 nan 0.000 0.459 278 K N 1.148 121.498 120.400 -0.084 0.000 2.148 278 K HA -0.104 4.216 4.320 0.001 0.000 0.204 278 K C 2.440 178.965 176.600 -0.126 0.000 1.050 278 K CA 2.302 58.489 56.287 -0.166 0.000 0.942 278 K CB -1.280 31.174 32.500 -0.078 0.000 0.724 278 K HN 0.756 nan 8.250 nan 0.000 0.446 279 T N -2.779 111.787 114.554 0.021 0.000 3.009 279 T HA 0.310 4.660 4.350 0.001 0.000 0.258 279 T C 2.315 177.061 174.700 0.075 0.000 1.063 279 T CA 1.173 63.344 62.100 0.119 0.000 1.139 279 T CB -0.068 68.861 68.868 0.101 0.000 0.890 279 T HN 0.420 nan 8.240 nan 0.000 0.471 280 A N 1.869 124.698 122.820 0.016 0.000 1.883 280 A HA -0.050 4.270 4.320 0.001 0.000 0.217 280 A C 2.611 180.193 177.584 -0.003 0.000 1.186 280 A CA 2.364 54.405 52.037 0.007 0.000 0.624 280 A CB -1.633 17.360 19.000 -0.012 0.000 0.822 280 A HN 0.543 nan 8.150 nan 0.000 0.444 281 T N -0.501 114.015 114.554 -0.065 0.000 2.652 281 T HA -0.132 4.219 4.350 0.001 0.000 0.267 281 T C 1.538 176.225 174.700 -0.021 0.000 1.039 281 T CA 1.684 63.718 62.100 -0.110 0.000 1.153 281 T CB -0.450 68.254 68.868 -0.272 0.000 0.863 281 T HN 0.350 nan 8.240 nan 0.000 0.428 282 F N 2.064 122.014 119.950 -0.001 0.000 2.250 282 F HA -0.063 4.464 4.527 0.001 0.000 0.301 282 F C 2.377 178.177 175.800 -0.001 0.000 1.077 282 F CA 0.836 58.836 58.000 -0.001 0.000 1.348 282 F CB -0.684 38.315 39.000 -0.001 0.000 1.040 282 F HN 0.485 nan 8.300 nan 0.000 0.509 283 E N -0.435 119.875 120.200 0.183 0.000 2.076 283 E HA -0.173 4.178 4.350 0.001 0.000 0.190 283 E C 1.689 178.333 176.600 0.074 0.000 0.979 283 E CA 1.419 57.880 56.400 0.103 0.000 0.807 283 E CB -0.745 28.997 29.700 0.069 0.000 0.761 283 E HN 0.338 nan 8.360 nan 0.000 0.454 284 N N 1.260 119.996 118.700 0.061 0.000 2.069 284 N HA -0.117 4.624 4.740 0.001 0.000 0.191 284 N C 1.899 177.440 175.510 0.051 0.000 1.031 284 N CA 1.855 54.930 53.050 0.041 0.000 0.852 284 N CB -0.207 38.294 38.487 0.023 0.000 1.018 284 N HN 0.161 nan 8.380 nan 0.000 0.423 285 I N -0.027 120.589 120.570 0.077 0.000 2.091 285 I HA -0.316 3.855 4.170 0.001 0.000 0.240 285 I C 2.182 178.342 176.117 0.071 0.000 1.046 285 I CA 1.207 62.562 61.300 0.092 0.000 1.306 285 I CB -0.627 37.480 38.000 0.177 0.000 1.018 285 I HN 0.062 nan 8.210 nan 0.000 0.404 286 V N 0.816 120.774 119.914 0.073 0.000 2.490 286 V HA -0.307 3.813 4.120 0.001 0.000 0.250 286 V C 2.634 178.745 176.094 0.027 0.000 1.061 286 V CA 2.228 64.551 62.300 0.039 0.000 1.064 286 V CB -0.144 31.695 31.823 0.027 0.000 0.670 286 V HN 0.796 nan 8.190 nan 0.000 0.461 287 C N -1.487 117.831 119.300 0.031 0.000 2.464 287 C HA 0.000 4.461 4.460 0.001 0.000 0.278 287 C C 2.434 177.435 174.990 0.018 0.000 1.375 287 C CA 0.972 60.003 59.018 0.022 0.000 1.761 287 C CB -0.863 26.890 27.740 0.022 0.000 1.944 287 C HN 0.371 nan 8.230 nan 0.000 0.509 288 V N 0.880 120.808 119.914 0.022 0.000 2.407 288 V HA -0.046 4.074 4.120 0.001 0.000 0.245 288 V C 2.567 178.670 176.094 0.015 0.000 1.041 288 V CA 1.470 63.781 62.300 0.018 0.000 1.040 288 V CB -0.644 31.191 31.823 0.020 0.000 0.671 288 V HN 0.447 nan 8.190 nan 0.000 0.455 289 L N 0.673 121.907 121.223 0.018 0.000 2.042 289 L HA -0.178 4.163 4.340 0.001 0.000 0.210 289 L C 2.302 179.177 176.870 0.008 0.000 1.076 289 L CA 1.776 56.624 54.840 0.013 0.000 0.749 289 L CB -1.316 40.752 42.059 0.014 0.000 0.893 289 L HN 0.396 nan 8.230 nan 0.000 0.432 290 N N -0.187 118.518 118.700 0.009 0.000 2.043 290 N HA -0.247 4.493 4.740 0.001 0.000 0.193 290 N C 2.130 177.643 175.510 0.004 0.000 1.037 290 N CA 1.517 54.570 53.050 0.005 0.000 0.851 290 N CB 0.037 38.528 38.487 0.007 0.000 1.027 290 N HN 0.265 nan 8.380 nan 0.000 0.422 291 R N 0.942 121.445 120.500 0.006 0.000 2.096 291 R HA -0.140 4.201 4.340 0.001 0.000 0.240 291 R C 2.160 178.462 176.300 0.004 0.000 1.139 291 R CA 1.674 57.777 56.100 0.005 0.000 0.952 291 R CB -0.199 30.105 30.300 0.006 0.000 0.854 291 R HN 0.393 nan 8.270 nan 0.000 0.436 292 E N -0.281 119.921 120.200 0.004 0.000 2.150 292 E HA -0.145 4.206 4.350 0.001 0.000 0.193 292 E C 1.739 178.340 176.600 0.001 0.000 0.985 292 E CA 1.201 57.603 56.400 0.003 0.000 0.814 292 E CB 0.233 29.935 29.700 0.004 0.000 0.752 292 E HN 0.180 nan 8.360 nan 0.000 0.466 293 V N 1.001 120.915 119.914 0.000 0.000 2.358 293 V HA -0.210 3.910 4.120 0.001 0.000 0.246 293 V C 2.681 178.773 176.094 -0.003 0.000 1.047 293 V CA 2.369 64.668 62.300 -0.002 0.000 1.035 293 V CB -1.049 30.772 31.823 -0.003 0.000 0.658 293 V HN 0.488 nan 8.190 nan 0.000 0.452 294 E N 0.394 120.593 120.200 -0.001 0.000 2.072 294 E HA -0.246 4.104 4.350 0.001 0.000 0.191 294 E C 2.217 178.816 176.600 -0.002 0.000 0.985 294 E CA 1.458 57.857 56.400 -0.001 0.000 0.801 294 E CB -0.533 29.167 29.700 -0.000 0.000 0.750 294 E HN 0.648 nan 8.360 nan 0.000 0.452 295 R N -0.361 120.138 120.500 -0.001 0.000 2.081 295 R HA -0.063 4.278 4.340 0.001 0.000 0.235 295 R C 2.566 178.864 176.300 -0.002 0.000 1.131 295 R CA 1.411 57.511 56.100 -0.001 0.000 0.960 295 R CB -0.423 29.877 30.300 0.000 0.000 0.856 295 R HN 0.377 nan 8.270 nan 0.000 0.436 296 V N 0.535 120.447 119.914 -0.004 0.000 2.379 296 V HA -0.187 3.933 4.120 0.001 0.000 0.245 296 V C 2.356 178.445 176.094 -0.008 0.000 1.044 296 V CA 1.870 64.167 62.300 -0.006 0.000 1.036 296 V CB -0.670 31.149 31.823 -0.006 0.000 0.664 296 V HN 0.408 nan 8.190 nan 0.000 0.453 297 A N -0.076 122.739 122.820 -0.007 0.000 1.902 297 A HA -0.219 4.101 4.320 0.001 0.000 0.217 297 A C 2.504 180.084 177.584 -0.007 0.000 1.181 297 A CA 3.309 55.341 52.037 -0.008 0.000 0.623 297 A CB -0.676 18.320 19.000 -0.007 0.000 0.818 297 A HN 0.575 nan 8.150 nan 0.000 0.443 298 M N -1.536 118.061 119.600 -0.005 0.000 2.175 298 M HA -0.071 4.409 4.480 0.001 0.000 0.264 298 M C 2.432 178.730 176.300 -0.004 0.000 1.063 298 M CA 2.776 58.074 55.300 -0.003 0.000 1.119 298 M CB -2.240 30.359 32.600 -0.001 0.000 1.377 298 M HN 0.488 nan 8.290 nan 0.000 0.415 299 T N 0.885 115.435 114.554 -0.005 0.000 2.643 299 T HA 0.108 4.458 4.350 0.001 0.000 0.264 299 T C 2.156 176.850 174.700 -0.011 0.000 1.045 299 T CA 2.087 64.184 62.100 -0.006 0.000 1.155 299 T CB -0.624 68.240 68.868 -0.006 0.000 0.863 299 T HN 0.805 nan 8.240 nan 0.000 0.420 300 A N 0.813 123.623 122.820 -0.016 0.000 2.239 300 A HA 0.203 4.523 4.320 0.001 0.000 0.209 300 A C 2.164 179.733 177.584 -0.025 0.000 1.171 300 A CA 1.652 53.673 52.037 -0.026 0.000 0.768 300 A CB -0.713 18.270 19.000 -0.029 0.000 0.790 300 A HN 0.627 nan 8.150 nan 0.000 0.478 301 E N -0.338 119.854 120.200 -0.014 0.000 2.086 301 E HA 0.237 4.588 4.350 0.001 0.000 0.190 301 E C 2.214 178.813 176.600 -0.003 0.000 0.975 301 E CA 1.304 57.698 56.400 -0.009 0.000 0.813 301 E CB -0.932 28.765 29.700 -0.005 0.000 0.768 301 E HN 0.830 nan 8.360 nan 0.000 0.457 302 A N 0.209 123.029 122.820 -0.000 0.000 1.873 302 A HA -0.074 4.246 4.320 0.001 0.000 0.215 302 A C 2.548 180.141 177.584 0.014 0.000 1.186 302 A CA 1.474 53.515 52.037 0.008 0.000 0.616 302 A CB -1.006 17.999 19.000 0.008 0.000 0.823 302 A HN 0.603 nan 8.150 nan 0.000 0.442 303 C N -0.567 118.734 119.300 0.002 0.000 2.413 303 C HA 0.011 4.471 4.460 0.001 0.000 0.292 303 C C 3.120 178.096 174.990 -0.022 0.000 1.435 303 C CA 1.431 60.448 59.018 -0.001 0.000 1.791 303 C CB -1.244 26.479 27.740 -0.028 0.000 1.784 303 C HN 0.681 nan 8.230 nan 0.000 0.548 304 S N -0.316 115.371 115.700 -0.022 0.000 2.502 304 S HA 0.065 4.535 4.470 0.001 0.000 0.228 304 S C 2.406 177.034 174.600 0.048 0.000 1.061 304 S CA 0.931 59.117 58.200 -0.022 0.000 0.935 304 S CB -0.178 62.997 63.200 -0.042 0.000 0.809 304 S HN 0.583 nan 8.310 nan 0.000 0.510 305 R N 0.605 121.125 120.500 0.033 0.000 2.083 305 R HA -0.030 4.311 4.340 0.001 0.000 0.237 305 R C 2.427 178.760 176.300 0.055 0.000 1.137 305 R CA 2.407 58.529 56.100 0.037 0.000 0.951 305 R CB -2.158 28.156 30.300 0.023 0.000 0.851 305 R HN 0.733 nan 8.270 nan 0.000 0.434 306 Q N 0.219 120.058 119.800 0.066 0.000 2.482 306 Q HA 0.005 4.345 4.340 0.001 0.000 0.209 306 Q C 1.844 177.905 176.000 0.103 0.000 0.961 306 Q CA 1.113 56.957 55.803 0.068 0.000 0.945 306 Q CB -0.799 27.974 28.738 0.058 0.000 1.012 306 Q HN 0.941 nan 8.270 nan 0.000 0.515 307 H N -1.022 118.048 119.070 0.000 0.000 2.535 307 H HA 0.034 4.590 4.556 -0.000 0.000 0.273 307 H C 2.578 177.906 175.328 0.000 0.000 0.983 307 H CA 1.082 57.130 56.048 0.000 0.000 1.238 307 H CB 0.468 30.230 29.762 0.000 0.000 1.412 307 H HN 0.650 nan 8.280 nan 0.000 0.562 308 R N 0.584 121.131 120.500 0.078 0.000 2.075 308 R HA 0.048 4.389 4.340 0.001 0.000 0.226 308 R C 2.429 178.728 176.300 -0.002 0.000 1.114 308 R CA 0.995 57.113 56.100 0.030 0.000 0.972 308 R CB -1.520 28.801 30.300 0.034 0.000 0.869 308 R HN 0.258 nan 8.270 nan 0.000 0.437 309 L N 0.705 121.929 121.223 0.001 0.000 2.056 309 L HA -0.048 4.292 4.340 0.001 0.000 0.207 309 L C 2.353 179.204 176.870 -0.031 0.000 1.078 309 L CA 2.677 57.511 54.840 -0.010 0.000 0.749 309 L CB -1.187 40.871 42.059 -0.001 0.000 0.901 309 L HN 0.633 nan 8.230 nan 0.000 0.433 310 D N -0.803 119.566 120.400 -0.053 0.000 2.182 310 D HA -0.228 4.412 4.640 0.001 0.000 0.201 310 D C 2.339 178.576 176.300 -0.107 0.000 0.986 310 D CA 1.982 55.925 54.000 -0.096 0.000 0.847 310 D CB 0.320 41.017 40.800 -0.172 0.000 0.942 310 D HN 0.672 nan 8.370 nan 0.000 0.467 311 Q N 0.754 120.494 119.800 -0.101 0.000 2.119 311 Q HA -0.141 4.199 4.340 0.001 0.000 0.201 311 Q C 1.837 177.812 176.000 -0.043 0.000 0.972 311 Q CA 1.569 57.327 55.803 -0.074 0.000 0.847 311 Q CB -0.506 28.202 28.738 -0.049 0.000 0.903 311 Q HN 0.356 nan 8.270 nan 0.000 0.433 312 D N 0.034 120.415 120.400 -0.032 0.000 2.091 312 D HA -0.103 4.537 4.640 0.001 0.000 0.199 312 D C 1.832 178.118 176.300 -0.023 0.000 0.980 312 D CA 1.503 55.491 54.000 -0.021 0.000 0.831 312 D CB -0.152 40.639 40.800 -0.014 0.000 0.987 312 D HN 0.548 nan 8.370 nan 0.000 0.460 313 K N 0.718 121.102 120.400 -0.027 0.000 2.063 313 K HA -0.155 4.166 4.320 0.001 0.000 0.208 313 K C 2.192 178.776 176.600 -0.026 0.000 1.048 313 K CA 1.487 57.760 56.287 -0.025 0.000 0.928 313 K CB -0.206 32.278 32.500 -0.026 0.000 0.713 313 K HN 0.131 nan 8.250 nan 0.000 0.442 314 I N 0.466 121.015 120.570 -0.035 0.000 3.428 314 I HA 0.028 4.198 4.170 0.001 0.000 0.286 314 I C 2.083 178.185 176.117 -0.025 0.000 1.287 314 I CA 1.932 63.212 61.300 -0.033 0.000 1.396 314 I CB -1.436 36.538 38.000 -0.044 0.000 1.062 314 I HN 0.495 nan 8.210 nan 0.000 0.471 315 E N 0.490 120.676 120.200 -0.023 0.000 2.170 315 E HA 0.226 4.577 4.350 0.001 0.000 0.191 315 E C 2.450 179.042 176.600 -0.013 0.000 0.981 315 E CA 1.197 57.587 56.400 -0.017 0.000 0.830 315 E CB -0.794 28.897 29.700 -0.015 0.000 0.775 315 E HN 1.117 nan 8.360 nan 0.000 0.470 316 A N 0.186 122.998 122.820 -0.013 0.000 1.902 316 A HA 0.095 4.415 4.320 0.001 0.000 0.217 316 A C 2.331 179.909 177.584 -0.010 0.000 1.181 316 A CA 1.590 53.621 52.037 -0.010 0.000 0.623 316 A CB -0.257 18.736 19.000 -0.010 0.000 0.818 316 A HN 0.397 nan 8.150 nan 0.000 0.443 317 L N -0.748 120.468 121.223 -0.011 0.000 2.240 317 L HA 0.028 4.368 4.340 0.001 0.000 0.211 317 L C 2.592 179.457 176.870 -0.009 0.000 1.106 317 L CA 1.699 56.533 54.840 -0.010 0.000 0.793 317 L CB -0.508 41.544 42.059 -0.012 0.000 0.927 317 L HN 0.372 nan 8.230 nan 0.000 0.446 318 S N -1.137 114.557 115.700 -0.010 0.000 2.500 318 S HA -0.115 4.356 4.470 0.001 0.000 0.239 318 S C 2.028 176.624 174.600 -0.007 0.000 0.989 318 S CA 1.259 59.453 58.200 -0.009 0.000 0.951 318 S CB -0.105 63.089 63.200 -0.010 0.000 0.759 318 S HN 0.631 nan 8.310 nan 0.000 0.523 319 S N -0.116 115.580 115.700 -0.007 0.000 2.497 319 S HA 0.261 4.731 4.470 0.001 0.000 0.221 319 S C 1.614 176.211 174.600 -0.005 0.000 1.037 319 S CA -0.346 57.851 58.200 -0.005 0.000 0.920 319 S CB -0.169 63.028 63.200 -0.005 0.000 0.800 319 S HN 0.396 nan 8.310 nan 0.000 0.505 320 K N 1.421 121.818 120.400 -0.005 0.000 2.002 320 K HA 0.003 4.323 4.320 0.001 0.000 0.209 320 K C 2.028 178.625 176.600 -0.004 0.000 1.048 320 K CA 1.535 57.819 56.287 -0.005 0.000 0.930 320 K CB -0.656 31.841 32.500 -0.005 0.000 0.714 320 K HN 0.215 nan 8.250 nan 0.000 0.438 321 V N 1.700 121.611 119.914 -0.004 0.000 2.324 321 V HA -0.321 3.799 4.120 0.001 0.000 0.250 321 V C 2.859 178.951 176.094 -0.003 0.000 1.060 321 V CA 2.523 64.821 62.300 -0.004 0.000 1.042 321 V CB -1.234 30.586 31.823 -0.004 0.000 0.650 321 V HN 0.533 nan 8.190 nan 0.000 0.450 322 Q N -0.714 119.084 119.800 -0.004 0.000 2.376 322 Q HA -0.279 4.061 4.340 0.001 0.000 0.211 322 Q C 2.033 178.032 176.000 -0.003 0.000 0.986 322 Q CA 2.836 58.637 55.803 -0.003 0.000 0.886 322 Q CB -1.049 27.687 28.738 -0.003 0.000 0.927 322 Q HN 0.877 nan 8.270 nan 0.000 0.457 323 Q N -0.560 119.238 119.800 -0.003 0.000 2.274 323 Q HA 0.309 4.649 4.340 0.001 0.000 0.198 323 Q C 2.270 178.269 176.000 -0.002 0.000 0.955 323 Q CA 0.824 56.626 55.803 -0.002 0.000 0.859 323 Q CB -0.053 28.683 28.738 -0.003 0.000 0.956 323 Q HN 0.560 nan 8.270 nan 0.000 0.516 324 L N 1.080 122.302 121.223 -0.003 0.000 2.079 324 L HA -0.165 4.176 4.340 0.001 0.000 0.210 324 L C 2.720 179.589 176.870 -0.002 0.000 1.081 324 L CA 2.470 57.308 54.840 -0.002 0.000 0.752 324 L CB -1.226 40.832 42.059 -0.003 0.000 0.896 324 L HN 0.739 nan 8.230 nan 0.000 0.433 325 E N 0.009 120.208 120.200 -0.002 0.000 2.427 325 E HA -0.075 4.275 4.350 0.001 0.000 0.196 325 E C 2.356 178.955 176.600 -0.002 0.000 1.028 325 E CA 1.047 57.446 56.400 -0.002 0.000 0.864 325 E CB -0.702 28.997 29.700 -0.002 0.000 0.813 325 E HN 0.601 nan 8.360 nan 0.000 0.514 326 R N 0.371 120.870 120.500 -0.002 0.000 2.090 326 R HA 0.146 4.486 4.340 0.001 0.000 0.219 326 R C 2.714 179.013 176.300 -0.001 0.000 1.100 326 R CA 1.468 57.567 56.100 -0.002 0.000 0.991 326 R CB -1.040 29.259 30.300 -0.002 0.000 0.893 326 R HN 0.407 nan 8.270 nan 0.000 0.443 327 S N 0.527 116.226 115.700 -0.001 0.000 2.353 327 S HA 0.033 4.503 4.470 0.001 0.000 0.222 327 S C 1.298 175.897 174.600 -0.001 0.000 1.035 327 S CA 1.080 59.279 58.200 -0.001 0.000 1.025 327 S CB -0.313 62.886 63.200 -0.001 0.000 0.902 327 S HN 0.508 nan 8.310 nan 0.000 0.440 328 I N 0.000 120.569 120.570 -0.001 0.000 0.000 328 I HA 0.000 4.170 4.170 0.001 0.000 0.000 328 I CA 0.000 61.299 61.300 -0.001 0.000 0.000 328 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000