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_E 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 0.000 176.595 176.600 -0.008 0.000 1.382 267 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 267 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 268 L N 1.353 122.571 121.223 -0.008 0.000 2.116 268 L HA 0.237 4.578 4.340 0.001 0.000 0.200 268 L C 2.983 179.848 176.870 -0.010 0.000 1.084 268 L CA 1.976 56.811 54.840 -0.009 0.000 0.766 268 L CB -1.208 40.846 42.059 -0.008 0.000 0.930 268 L HN 0.381 nan 8.230 nan 0.000 0.453 269 L N -0.892 120.327 121.223 -0.008 0.000 2.369 269 L HA -0.242 4.099 4.340 0.001 0.000 0.220 269 L C 2.398 179.263 176.870 -0.008 0.000 1.119 269 L CA 2.973 57.808 54.840 -0.008 0.000 0.780 269 L CB -2.529 39.527 42.059 -0.006 0.000 0.906 269 L HN 0.573 nan 8.230 nan 0.000 0.442 270 Q N -0.913 118.882 119.800 -0.009 0.000 2.226 270 Q HA -0.044 4.296 4.340 0.001 0.000 0.199 270 Q C 2.458 178.450 176.000 -0.013 0.000 0.945 270 Q CA 0.854 56.651 55.803 -0.009 0.000 0.861 270 Q CB -0.397 28.337 28.738 -0.007 0.000 0.953 270 Q HN 0.812 nan 8.270 nan 0.000 0.490 271 R N -0.341 120.150 120.500 -0.014 0.000 2.148 271 R HA 0.044 4.385 4.340 0.001 0.000 0.223 271 R C 2.516 178.802 176.300 -0.024 0.000 1.088 271 R CA 1.134 57.222 56.100 -0.019 0.000 0.985 271 R CB -0.635 29.654 30.300 -0.018 0.000 0.880 271 R HN 0.679 nan 8.270 nan 0.000 0.451 272 C N 1.043 120.331 119.300 -0.020 0.000 2.505 272 C HA 0.017 4.477 4.460 0.001 0.000 0.279 272 C C 2.964 177.940 174.990 -0.023 0.000 1.316 272 C CA 1.414 60.419 59.018 -0.022 0.000 1.720 272 C CB -0.485 27.245 27.740 -0.017 0.000 2.050 272 C HN 0.616 nan 8.230 nan 0.000 0.493 273 E N 0.080 120.269 120.200 -0.018 0.000 2.118 273 E HA -0.213 4.138 4.350 0.001 0.000 0.195 273 E C 2.154 178.743 176.600 -0.019 0.000 0.992 273 E CA 1.785 58.176 56.400 -0.015 0.000 0.804 273 E CB -1.222 28.472 29.700 -0.010 0.000 0.741 273 E HN 0.793 nan 8.360 nan 0.000 0.458 274 S N -0.454 115.231 115.700 -0.024 0.000 2.406 274 S HA -0.020 4.451 4.470 0.001 0.000 0.228 274 S C 2.079 176.648 174.600 -0.052 0.000 1.020 274 S CA 0.851 59.033 58.200 -0.030 0.000 0.965 274 S CB -0.258 62.926 63.200 -0.027 0.000 0.798 274 S HN 0.475 nan 8.310 nan 0.000 0.488 275 L N 1.283 122.470 121.223 -0.059 0.000 2.131 275 L HA -0.046 4.295 4.340 0.001 0.000 0.210 275 L C 2.272 179.099 176.870 -0.071 0.000 1.092 275 L CA 1.647 56.438 54.840 -0.083 0.000 0.759 275 L CB -1.045 40.973 42.059 -0.068 0.000 0.903 275 L HN 0.509 nan 8.230 nan 0.000 0.435 276 E N -0.511 119.664 120.200 -0.042 0.000 2.418 276 E HA -0.145 4.205 4.350 0.001 0.000 0.197 276 E C 1.904 178.495 176.600 -0.015 0.000 1.026 276 E CA 0.484 56.868 56.400 -0.026 0.000 0.862 276 E CB 0.254 29.945 29.700 -0.016 0.000 0.799 276 E HN 0.479 nan 8.360 nan 0.000 0.518 277 K N 0.436 120.825 120.400 -0.019 0.000 2.172 277 K HA 0.012 4.332 4.320 0.001 0.000 0.203 277 K C 2.535 179.144 176.600 0.014 0.000 1.040 277 K CA 0.890 57.181 56.287 0.006 0.000 0.974 277 K CB -0.004 32.502 32.500 0.009 0.000 0.857 277 K HN -0.083 nan 8.250 nan 0.000 0.464 278 K N 1.282 121.651 120.400 -0.052 0.000 2.074 278 K HA -0.168 4.152 4.320 0.001 0.000 0.209 278 K C 2.106 178.606 176.600 -0.167 0.000 1.048 278 K CA 2.426 58.616 56.287 -0.162 0.000 0.926 278 K CB -1.652 30.602 32.500 -0.411 0.000 0.713 278 K HN 0.204 nan 8.250 nan 0.000 0.444 279 T N 0.258 114.726 114.554 -0.142 0.000 2.737 279 T HA 0.072 4.422 4.350 0.001 0.000 0.265 279 T C 2.406 177.153 174.700 0.078 0.000 1.038 279 T CA 1.386 63.458 62.100 -0.047 0.000 1.144 279 T CB -0.535 68.298 68.868 -0.059 0.000 0.866 279 T HN 0.653 nan 8.240 nan 0.000 0.434 280 A N 1.152 124.007 122.820 0.059 0.000 1.986 280 A HA -0.156 4.164 4.320 0.001 0.000 0.220 280 A C 2.490 180.139 177.584 0.109 0.000 1.171 280 A CA 2.115 54.192 52.037 0.068 0.000 0.640 280 A CB -1.100 17.927 19.000 0.045 0.000 0.811 280 A HN 0.484 nan 8.150 nan 0.000 0.451 281 T N -1.085 113.578 114.554 0.182 0.000 2.894 281 T HA 0.039 4.390 4.350 0.001 0.000 0.258 281 T C 1.410 176.266 174.700 0.259 0.000 1.043 281 T CA 1.099 63.328 62.100 0.215 0.000 1.141 281 T CB -0.321 68.703 68.868 0.261 0.000 0.873 281 T HN 0.386 nan 8.240 nan 0.000 0.449 282 F N 1.773 121.723 119.950 0.000 0.000 2.293 282 F HA 0.104 4.632 4.527 0.001 0.000 0.300 282 F C 2.329 178.129 175.800 0.000 0.000 1.086 282 F CA 0.075 58.075 58.000 0.000 0.000 1.375 282 F CB -0.686 38.314 39.000 -0.000 0.000 1.045 282 F HN 0.234 nan 8.300 nan 0.000 0.516 283 E N 0.417 120.728 120.200 0.186 0.000 2.058 283 E HA -0.270 4.081 4.350 0.001 0.000 0.194 283 E C 2.235 178.867 176.600 0.053 0.000 0.997 283 E CA 1.582 58.039 56.400 0.095 0.000 0.801 283 E CB -0.290 29.455 29.700 0.075 0.000 0.746 283 E HN 0.461 nan 8.360 nan 0.000 0.450 284 N N -0.390 118.336 118.700 0.045 0.000 2.171 284 N HA -0.150 4.591 4.740 0.001 0.000 0.184 284 N C 1.926 177.426 175.510 -0.017 0.000 1.021 284 N CA 0.776 53.833 53.050 0.013 0.000 0.854 284 N CB 0.027 38.521 38.487 0.012 0.000 0.994 284 N HN 0.066 nan 8.380 nan 0.000 0.426 285 I N 1.135 121.674 120.570 -0.052 0.000 2.118 285 I HA -0.256 3.914 4.170 0.001 0.000 0.241 285 I C 2.353 178.426 176.117 -0.072 0.000 1.070 285 I CA 0.852 62.086 61.300 -0.110 0.000 1.327 285 I CB -0.598 37.243 38.000 -0.265 0.000 1.034 285 I HN -0.017 nan 8.210 nan 0.000 0.405 286 V N -0.183 119.706 119.914 -0.041 0.000 2.282 286 V HA -0.391 3.730 4.120 0.001 0.000 0.249 286 V C 2.580 178.668 176.094 -0.010 0.000 1.057 286 V CA 2.151 64.443 62.300 -0.014 0.000 1.032 286 V CB -0.683 31.153 31.823 0.021 0.000 0.645 286 V HN 0.584 nan 8.190 nan 0.000 0.447 287 C N -0.899 118.398 119.300 -0.005 0.000 2.429 287 C HA -0.109 4.352 4.460 0.001 0.000 0.277 287 C C 2.820 177.804 174.990 -0.010 0.000 1.262 287 C CA 1.213 60.229 59.018 -0.003 0.000 1.733 287 C CB -0.853 26.888 27.740 0.002 0.000 2.010 287 C HN 0.540 nan 8.230 nan 0.000 0.483 288 V N 0.352 120.255 119.914 -0.018 0.000 2.591 288 V HA -0.052 4.068 4.120 0.001 0.000 0.249 288 V C 2.060 178.139 176.094 -0.023 0.000 1.053 288 V CA 1.670 63.958 62.300 -0.021 0.000 1.068 288 V CB -0.479 31.329 31.823 -0.026 0.000 0.689 288 V HN 0.616 nan 8.190 nan 0.000 0.462 289 L N 0.741 121.946 121.223 -0.029 0.000 2.083 289 L HA -0.140 4.200 4.340 0.001 0.000 0.209 289 L C 2.523 179.383 176.870 -0.017 0.000 1.083 289 L CA 2.257 57.080 54.840 -0.027 0.000 0.752 289 L CB -0.717 41.321 42.059 -0.036 0.000 0.899 289 L HN 0.548 nan 8.230 nan 0.000 0.433 290 N N 0.560 119.253 118.700 -0.012 0.000 2.013 290 N HA -0.219 4.521 4.740 0.001 0.000 0.195 290 N C 1.921 177.428 175.510 -0.006 0.000 1.051 290 N CA 1.616 54.662 53.050 -0.006 0.000 0.851 290 N CB -0.049 38.436 38.487 -0.002 0.000 1.044 290 N HN 0.050 nan 8.380 nan 0.000 0.422 291 R N 0.125 120.621 120.500 -0.007 0.000 2.133 291 R HA -0.145 4.195 4.340 0.001 0.000 0.247 291 R C 2.057 178.352 176.300 -0.007 0.000 1.151 291 R CA 1.736 57.832 56.100 -0.006 0.000 0.971 291 R CB -0.355 29.941 30.300 -0.006 0.000 0.866 291 R HN 0.551 nan 8.270 nan 0.000 0.447 292 E N 0.024 120.218 120.200 -0.010 0.000 2.150 292 E HA -0.120 4.231 4.350 0.001 0.000 0.193 292 E C 1.988 178.583 176.600 -0.008 0.000 0.985 292 E CA 1.068 57.462 56.400 -0.010 0.000 0.814 292 E CB 0.092 29.783 29.700 -0.014 0.000 0.752 292 E HN 0.118 nan 8.360 nan 0.000 0.466 293 V N 1.673 121.582 119.914 -0.008 0.000 2.515 293 V HA -0.226 3.895 4.120 0.001 0.000 0.250 293 V C 1.893 177.985 176.094 -0.004 0.000 1.058 293 V CA 1.706 64.002 62.300 -0.006 0.000 1.064 293 V CB -0.423 31.397 31.823 -0.005 0.000 0.675 293 V HN 0.236 nan 8.190 nan 0.000 0.461 294 E N 0.532 120.730 120.200 -0.003 0.000 2.015 294 E HA -0.210 4.140 4.350 0.001 0.000 0.191 294 E C 2.602 179.201 176.600 -0.002 0.000 0.991 294 E CA 1.533 57.932 56.400 -0.002 0.000 0.802 294 E CB -0.421 29.278 29.700 -0.001 0.000 0.759 294 E HN 0.583 nan 8.360 nan 0.000 0.447 295 R N 1.118 121.616 120.500 -0.003 0.000 2.154 295 R HA -0.149 4.192 4.340 0.001 0.000 0.248 295 R C 2.271 178.569 176.300 -0.002 0.000 1.155 295 R CA 1.900 57.999 56.100 -0.003 0.000 0.979 295 R CB -1.716 28.582 30.300 -0.004 0.000 0.869 295 R HN 0.108 nan 8.270 nan 0.000 0.452 296 V N -0.243 119.670 119.914 -0.003 0.000 3.306 296 V HA 0.197 4.318 4.120 0.001 0.000 0.264 296 V C 2.283 178.377 176.094 -0.001 0.000 1.149 296 V CA 0.871 63.169 62.300 -0.003 0.000 1.143 296 V CB 0.118 31.938 31.823 -0.004 0.000 0.767 296 V HN 0.698 nan 8.190 nan 0.000 0.476 297 A N -1.116 121.704 122.820 -0.000 0.000 2.370 297 A HA 0.396 4.716 4.320 0.001 0.000 0.238 297 A C 1.650 179.236 177.584 0.002 0.000 1.289 297 A CA 0.378 52.415 52.037 0.001 0.000 0.885 297 A CB -0.123 18.877 19.000 0.001 0.000 0.961 297 A HN 0.483 nan 8.150 nan 0.000 0.499 298 M N -2.955 116.647 119.600 0.002 0.000 2.195 298 M HA 0.155 4.635 4.480 0.001 0.000 0.243 298 M C 2.247 178.549 176.300 0.004 0.000 1.313 298 M CA 1.146 56.447 55.300 0.003 0.000 1.077 298 M CB 0.136 32.737 32.600 0.002 0.000 1.664 298 M HN 0.354 nan 8.290 nan 0.000 0.584 299 T N 0.264 114.820 114.554 0.003 0.000 2.915 299 T HA 0.119 4.470 4.350 0.001 0.000 0.269 299 T C 1.752 176.456 174.700 0.005 0.000 1.071 299 T CA 1.770 63.872 62.100 0.003 0.000 1.132 299 T CB -0.335 68.533 68.868 0.001 0.000 0.878 299 T HN 0.353 nan 8.240 nan 0.000 0.479 300 A N 1.016 123.839 122.820 0.005 0.000 1.898 300 A HA 0.037 4.357 4.320 0.001 0.000 0.216 300 A C 2.304 179.896 177.584 0.013 0.000 1.181 300 A CA 1.958 53.999 52.037 0.007 0.000 0.620 300 A CB -0.424 18.579 19.000 0.005 0.000 0.819 300 A HN 0.455 nan 8.150 nan 0.000 0.442 301 E N 0.232 120.440 120.200 0.012 0.000 2.049 301 E HA -0.174 4.177 4.350 0.001 0.000 0.198 301 E C 2.269 178.881 176.600 0.020 0.000 1.007 301 E CA 1.687 58.096 56.400 0.016 0.000 0.809 301 E CB -0.658 29.049 29.700 0.011 0.000 0.749 301 E HN 0.524 nan 8.360 nan 0.000 0.450 302 A N -0.429 122.400 122.820 0.016 0.000 1.917 302 A HA -0.240 4.081 4.320 0.001 0.000 0.219 302 A C 2.377 179.978 177.584 0.027 0.000 1.182 302 A CA 1.829 53.877 52.037 0.018 0.000 0.633 302 A CB -0.746 18.261 19.000 0.012 0.000 0.819 302 A HN 0.450 nan 8.150 nan 0.000 0.448 303 C N -1.787 117.529 119.300 0.026 0.000 2.799 303 C HA 0.292 4.753 4.460 0.001 0.000 0.267 303 C C 2.925 177.945 174.990 0.049 0.000 1.257 303 C CA 0.567 59.604 59.018 0.031 0.000 1.702 303 C CB -0.769 26.979 27.740 0.013 0.000 1.934 303 C HN 0.656 nan 8.230 nan 0.000 0.594 304 S N 0.412 116.144 115.700 0.052 0.000 2.444 304 S HA 0.009 4.479 4.470 0.001 0.000 0.223 304 S C 2.292 176.957 174.600 0.109 0.000 1.054 304 S CA 0.360 58.606 58.200 0.077 0.000 0.947 304 S CB -0.247 62.981 63.200 0.047 0.000 0.850 304 S HN 0.527 nan 8.310 nan 0.000 0.527 305 R N 0.985 121.521 120.500 0.061 0.000 2.093 305 R HA 0.034 4.374 4.340 0.001 0.000 0.224 305 R C 2.164 178.478 176.300 0.023 0.000 1.101 305 R CA 1.585 57.707 56.100 0.036 0.000 0.979 305 R CB -0.739 29.573 30.300 0.019 0.000 0.877 305 R HN 0.393 nan 8.270 nan 0.000 0.441 306 Q N 0.287 120.109 119.800 0.037 0.000 2.170 306 Q HA -0.192 4.149 4.340 0.001 0.000 0.203 306 Q C 1.880 177.902 176.000 0.036 0.000 0.976 306 Q CA 2.240 58.060 55.803 0.028 0.000 0.858 306 Q CB -0.584 28.174 28.738 0.032 0.000 0.907 306 Q HN 0.625 nan 8.270 nan 0.000 0.433 307 H N -0.822 118.248 119.070 -0.001 0.000 2.421 307 H HA -0.033 4.523 4.556 0.000 0.000 0.298 307 H C 1.813 177.140 175.328 -0.001 0.000 1.087 307 H CA 2.771 58.818 56.048 -0.001 0.000 1.330 307 H CB -0.051 29.711 29.762 -0.001 0.000 1.388 307 H HN 0.292 nan 8.280 nan 0.000 0.526 308 R N 0.531 120.847 120.500 -0.307 0.000 2.189 308 R HA 0.146 4.487 4.340 0.001 0.000 0.218 308 R C 2.238 178.418 176.300 -0.199 0.000 1.074 308 R CA 1.237 57.145 56.100 -0.319 0.000 0.991 308 R CB -1.092 29.136 30.300 -0.121 0.000 0.883 308 R HN 0.510 nan 8.270 nan 0.000 0.457 309 L N 0.872 122.019 121.223 -0.126 0.000 2.221 309 L HA 0.075 4.415 4.340 0.001 0.000 0.202 309 L C 2.160 178.988 176.870 -0.071 0.000 1.074 309 L CA 1.862 56.656 54.840 -0.076 0.000 0.795 309 L CB 0.204 42.239 42.059 -0.040 0.000 0.960 309 L HN 0.530 nan 8.230 nan 0.000 0.458 310 D N -0.560 119.800 120.400 -0.066 0.000 2.144 310 D HA -0.215 4.426 4.640 0.001 0.000 0.200 310 D C 1.877 178.146 176.300 -0.051 0.000 0.978 310 D CA 1.644 55.622 54.000 -0.037 0.000 0.833 310 D CB -0.158 40.642 40.800 -0.000 0.000 0.961 310 D HN 0.452 nan 8.370 nan 0.000 0.470 311 Q N 0.558 120.291 119.800 -0.113 0.000 2.364 311 Q HA -0.078 4.262 4.340 0.001 0.000 0.207 311 Q C 1.661 177.613 176.000 -0.080 0.000 0.970 311 Q CA 1.673 57.414 55.803 -0.104 0.000 0.888 311 Q CB -0.737 27.872 28.738 -0.215 0.000 0.951 311 Q HN 0.350 nan 8.270 nan 0.000 0.469 312 D N -0.189 120.161 120.400 -0.083 0.000 2.183 312 D HA 0.039 4.680 4.640 0.001 0.000 0.205 312 D C 2.195 178.474 176.300 -0.035 0.000 0.962 312 D CA 1.843 55.810 54.000 -0.055 0.000 0.849 312 D CB 0.024 40.791 40.800 -0.055 0.000 0.978 312 D HN 0.613 nan 8.370 nan 0.000 0.488 313 K N 0.430 120.811 120.400 -0.031 0.000 2.432 313 K HA 0.100 4.421 4.320 0.001 0.000 0.196 313 K C 1.880 178.472 176.600 -0.013 0.000 1.038 313 K CA 0.339 56.615 56.287 -0.019 0.000 0.986 313 K CB -0.697 31.794 32.500 -0.015 0.000 0.782 313 K HN 0.212 nan 8.250 nan 0.000 0.485 314 I N 0.405 120.966 120.570 -0.016 0.000 3.035 314 I HA 0.020 4.190 4.170 0.001 0.000 0.271 314 I C 2.959 179.071 176.117 -0.008 0.000 1.190 314 I CA 0.969 62.265 61.300 -0.007 0.000 1.472 314 I CB 0.523 38.523 38.000 -0.000 0.000 1.116 314 I HN 0.459 nan 8.210 nan 0.000 0.443 315 E N 1.382 121.573 120.200 -0.015 0.000 2.285 315 E HA 0.038 4.389 4.350 0.001 0.000 0.194 315 E C 2.160 178.754 176.600 -0.010 0.000 0.997 315 E CA 1.126 57.518 56.400 -0.012 0.000 0.845 315 E CB -0.413 29.276 29.700 -0.018 0.000 0.782 315 E HN 0.569 nan 8.360 nan 0.000 0.491 316 A N 0.234 123.047 122.820 -0.011 0.000 1.843 316 A HA 0.218 4.538 4.320 0.001 0.000 0.213 316 A C 2.320 179.900 177.584 -0.006 0.000 1.202 316 A CA 1.302 53.334 52.037 -0.008 0.000 0.607 316 A CB -0.369 18.625 19.000 -0.010 0.000 0.847 316 A HN 0.384 nan 8.150 nan 0.000 0.445 317 L N 0.600 121.820 121.223 -0.005 0.000 2.127 317 L HA -0.161 4.179 4.340 0.001 0.000 0.211 317 L C 2.734 179.603 176.870 -0.002 0.000 1.089 317 L CA 1.990 56.829 54.840 -0.003 0.000 0.757 317 L CB -0.704 41.354 42.059 -0.002 0.000 0.899 317 L HN 0.321 nan 8.230 nan 0.000 0.434 318 S N -0.898 114.800 115.700 -0.002 0.000 2.387 318 S HA -0.212 4.259 4.470 0.001 0.000 0.230 318 S C 2.141 176.741 174.600 -0.001 0.000 1.035 318 S CA 1.487 59.687 58.200 -0.001 0.000 1.014 318 S CB -0.367 62.833 63.200 -0.000 0.000 0.836 318 S HN 0.722 nan 8.310 nan 0.000 0.466 319 S N 1.354 117.053 115.700 -0.002 0.000 2.414 319 S HA 0.078 4.548 4.470 0.001 0.000 0.227 319 S C 1.595 176.195 174.600 -0.002 0.000 1.022 319 S CA 0.470 58.669 58.200 -0.002 0.000 0.958 319 S CB -0.241 62.957 63.200 -0.003 0.000 0.797 319 S HN 0.421 nan 8.310 nan 0.000 0.493 320 K N 1.185 121.584 120.400 -0.002 0.000 2.217 320 K HA 0.051 4.372 4.320 0.001 0.000 0.202 320 K C 2.254 178.853 176.600 -0.001 0.000 1.051 320 K CA 1.257 57.543 56.287 -0.002 0.000 0.952 320 K CB -0.369 32.130 32.500 -0.002 0.000 0.736 320 K HN 0.505 nan 8.250 nan 0.000 0.453 321 V N -1.979 117.934 119.914 -0.001 0.000 2.649 321 V HA -0.124 3.996 4.120 0.001 0.000 0.248 321 V C 2.443 178.537 176.094 0.000 0.000 1.054 321 V CA 1.660 63.960 62.300 -0.000 0.000 1.073 321 V CB -1.063 30.761 31.823 0.000 0.000 0.699 321 V HN 0.259 nan 8.190 nan 0.000 0.463 322 Q N 0.535 120.335 119.800 -0.000 0.000 2.020 322 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 322 Q C 2.262 178.262 176.000 -0.000 0.000 0.982 322 Q CA 3.226 59.029 55.803 0.000 0.000 0.838 322 Q CB -1.540 27.198 28.738 -0.000 0.000 0.899 322 Q HN 1.058 nan 8.270 nan 0.000 0.423 323 Q N -0.699 119.101 119.800 -0.001 0.000 2.515 323 Q HA 0.483 4.823 4.340 0.001 0.000 0.212 323 Q C 1.947 177.947 176.000 -0.000 0.000 0.970 323 Q CA 1.301 57.103 55.803 -0.001 0.000 0.941 323 Q CB -0.280 28.457 28.738 -0.001 0.000 0.998 323 Q HN 0.632 nan 8.270 nan 0.000 0.518 324 L N -0.372 120.851 121.223 -0.000 0.000 2.349 324 L HA 0.143 4.484 4.340 0.001 0.000 0.200 324 L C 2.453 179.323 176.870 -0.000 0.000 1.064 324 L CA 1.869 56.709 54.840 -0.000 0.000 0.821 324 L CB 0.229 42.288 42.059 -0.000 0.000 1.027 324 L HN 0.576 nan 8.230 nan 0.000 0.476 325 E N -0.450 119.750 120.200 0.000 0.000 2.106 325 E HA -0.186 4.165 4.350 0.001 0.000 0.192 325 E C 2.179 178.779 176.600 0.000 0.000 0.984 325 E CA 1.312 57.712 56.400 0.000 0.000 0.806 325 E CB -0.606 29.094 29.700 0.000 0.000 0.750 325 E HN 0.359 nan 8.360 nan 0.000 0.458 326 R N 1.820 122.320 120.500 0.000 0.000 2.097 326 R HA -0.151 4.190 4.340 0.001 0.000 0.236 326 R C 2.484 178.784 176.300 -0.000 0.000 1.135 326 R CA 2.296 58.396 56.100 -0.000 0.000 0.934 326 R CB -2.072 28.228 30.300 -0.000 0.000 0.846 326 R HN 0.471 nan 8.270 nan 0.000 0.431 327 S N -0.861 114.839 115.700 -0.000 0.000 2.660 327 S HA 0.255 4.725 4.470 0.001 0.000 0.223 327 S C 0.595 175.195 174.600 -0.000 0.000 0.963 327 S CA 0.221 58.421 58.200 -0.000 0.000 0.932 327 S CB -0.378 62.822 63.200 -0.000 0.000 0.775 327 S HN 0.381 nan 8.310 nan 0.000 0.531 328 I N 0.000 120.570 120.570 -0.000 0.000 0.000 328 I HA 0.000 4.171 4.170 0.001 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