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_F 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 -0.004 0.000 1.382 267 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 267 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 268 L N 1.192 122.412 121.223 -0.004 0.000 2.269 268 L HA 0.152 4.492 4.340 0.000 0.000 0.200 268 L C 3.028 179.895 176.870 -0.006 0.000 1.069 268 L CA 1.125 55.962 54.840 -0.005 0.000 0.804 268 L CB -0.837 41.219 42.059 -0.004 0.000 0.987 268 L HN 0.282 nan 8.230 nan 0.000 0.468 269 L N -0.173 121.046 121.223 -0.006 0.000 2.283 269 L HA -0.247 4.093 4.340 0.000 0.000 0.217 269 L C 2.286 179.151 176.870 -0.009 0.000 1.104 269 L CA 3.059 57.895 54.840 -0.007 0.000 0.772 269 L CB -2.152 39.904 42.059 -0.006 0.000 0.899 269 L HN 0.589 nan 8.230 nan 0.000 0.439 270 Q N -1.992 117.803 119.800 -0.009 0.000 2.313 270 Q HA 0.350 4.690 4.340 0.000 0.000 0.263 270 Q C 2.377 178.369 176.000 -0.013 0.000 0.820 270 Q CA 1.568 57.364 55.803 -0.011 0.000 0.974 270 Q CB -0.425 28.306 28.738 -0.010 0.000 1.156 270 Q HN 0.897 nan 8.270 nan 0.000 0.517 271 R N 0.024 120.517 120.500 -0.010 0.000 2.148 271 R HA 0.066 4.406 4.340 0.000 0.000 0.223 271 R C 2.376 178.668 176.300 -0.013 0.000 1.088 271 R CA 1.652 57.746 56.100 -0.010 0.000 0.985 271 R CB -1.783 28.513 30.300 -0.007 0.000 0.880 271 R HN 1.061 nan 8.270 nan 0.000 0.451 272 C N -0.787 118.506 119.300 -0.012 0.000 2.563 272 C HA 0.319 4.779 4.460 0.000 0.000 0.268 272 C C 2.746 177.724 174.990 -0.019 0.000 1.365 272 C CA 1.257 60.267 59.018 -0.014 0.000 1.754 272 C CB 0.028 27.762 27.740 -0.010 0.000 1.932 272 C HN 0.662 nan 8.230 nan 0.000 0.536 273 E N 0.340 120.528 120.200 -0.020 0.000 2.285 273 E HA -0.075 4.275 4.350 0.000 0.000 0.194 273 E C 2.106 178.685 176.600 -0.034 0.000 0.997 273 E CA 1.303 57.688 56.400 -0.024 0.000 0.845 273 E CB -0.917 28.770 29.700 -0.021 0.000 0.782 273 E HN 0.767 nan 8.360 nan 0.000 0.491 274 S N -0.638 115.042 115.700 -0.034 0.000 2.414 274 S HA 0.014 4.484 4.470 0.000 0.000 0.227 274 S C 2.075 176.638 174.600 -0.062 0.000 1.022 274 S CA 0.864 59.036 58.200 -0.046 0.000 0.958 274 S CB -0.305 62.873 63.200 -0.036 0.000 0.797 274 S HN 0.501 nan 8.310 nan 0.000 0.493 275 L N 2.078 123.273 121.223 -0.047 0.000 1.961 275 L HA -0.076 4.264 4.340 0.000 0.000 0.209 275 L C 2.773 179.604 176.870 -0.065 0.000 1.075 275 L CA 1.829 56.639 54.840 -0.050 0.000 0.749 275 L CB -0.982 41.062 42.059 -0.025 0.000 0.890 275 L HN 0.445 nan 8.230 nan 0.000 0.433 276 E N 1.007 121.180 120.200 -0.046 0.000 2.236 276 E HA -0.359 3.991 4.350 0.000 0.000 0.205 276 E C 2.099 178.658 176.600 -0.068 0.000 1.028 276 E CA 2.023 58.395 56.400 -0.046 0.000 0.827 276 E CB -0.544 29.137 29.700 -0.031 0.000 0.735 276 E HN 0.574 nan 8.360 nan 0.000 0.470 277 K N 2.041 122.391 120.400 -0.084 0.000 2.021 277 K HA -0.058 4.262 4.320 0.000 0.000 0.205 277 K C 1.991 178.481 176.600 -0.183 0.000 1.047 277 K CA 1.390 57.614 56.287 -0.105 0.000 0.943 277 K CB -0.666 31.780 32.500 -0.090 0.000 0.725 277 K HN 0.179 nan 8.250 nan 0.000 0.439 278 K N 0.279 120.530 120.400 -0.250 0.000 2.044 278 K HA -0.138 4.182 4.320 0.000 0.000 0.210 278 K C 2.543 178.833 176.600 -0.515 0.000 1.049 278 K CA 2.013 57.999 56.287 -0.502 0.000 0.927 278 K CB -0.484 31.740 32.500 -0.460 0.000 0.713 278 K HN 0.424 nan 8.250 nan 0.000 0.443 279 T N 1.122 115.535 114.554 -0.235 0.000 2.652 279 T HA -0.220 4.130 4.350 0.000 0.000 0.267 279 T C 1.955 176.619 174.700 -0.060 0.000 1.039 279 T CA 1.543 63.588 62.100 -0.092 0.000 1.153 279 T CB -0.438 68.412 68.868 -0.030 0.000 0.863 279 T HN 0.400 nan 8.240 nan 0.000 0.428 280 A N 1.481 124.259 122.820 -0.070 0.000 1.870 280 A HA -0.273 4.047 4.320 0.000 0.000 0.219 280 A C 2.550 180.118 177.584 -0.026 0.000 1.224 280 A CA 2.854 54.867 52.037 -0.039 0.000 0.650 280 A CB -1.618 17.354 19.000 -0.047 0.000 0.836 280 A HN 0.521 nan 8.150 nan 0.000 0.454 281 T N -0.338 114.164 114.554 -0.086 0.000 2.607 281 T HA -0.148 4.202 4.350 0.000 0.000 0.267 281 T C 1.630 176.399 174.700 0.116 0.000 1.049 281 T CA 1.721 63.794 62.100 -0.045 0.000 1.162 281 T CB -0.512 68.262 68.868 -0.157 0.000 0.863 281 T HN 0.330 nan 8.240 nan 0.000 0.424 282 F N 1.642 121.592 119.950 -0.000 0.000 2.043 282 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 282 F C 2.550 178.350 175.800 -0.000 0.000 1.121 282 F CA 0.915 58.915 58.000 -0.000 0.000 1.199 282 F CB -1.391 37.609 39.000 -0.000 0.000 0.968 282 F HN 0.323 nan 8.300 nan 0.000 0.478 283 E N 0.705 121.029 120.200 0.207 0.000 2.132 283 E HA -0.368 3.982 4.350 0.000 0.000 0.218 283 E C 1.835 178.485 176.600 0.083 0.000 1.058 283 E CA 2.385 58.849 56.400 0.107 0.000 0.882 283 E CB -0.540 29.200 29.700 0.066 0.000 0.774 283 E HN 0.544 nan 8.360 nan 0.000 0.467 284 N N -0.067 118.679 118.700 0.077 0.000 2.223 284 N HA -0.140 4.600 4.740 0.000 0.000 0.185 284 N C 1.870 177.415 175.510 0.059 0.000 1.016 284 N CA 1.427 54.511 53.050 0.056 0.000 0.863 284 N CB -0.033 38.481 38.487 0.045 0.000 0.983 284 N HN 0.245 nan 8.380 nan 0.000 0.429 285 I N 0.155 120.778 120.570 0.089 0.000 2.233 285 I HA -0.126 4.044 4.170 0.000 0.000 0.243 285 I C 2.074 178.209 176.117 0.031 0.000 1.093 285 I CA 0.905 62.245 61.300 0.068 0.000 1.380 285 I CB -1.025 37.036 38.000 0.103 0.000 1.067 285 I HN 0.008 nan 8.210 nan 0.000 0.413 286 V N 0.731 120.664 119.914 0.031 0.000 2.407 286 V HA -0.295 3.825 4.120 0.000 0.000 0.248 286 V C 2.769 178.870 176.094 0.011 0.000 1.055 286 V CA 1.583 63.887 62.300 0.007 0.000 1.049 286 V CB -0.399 31.427 31.823 0.006 0.000 0.662 286 V HN 0.476 nan 8.190 nan 0.000 0.455 287 C N -0.857 118.457 119.300 0.022 0.000 2.442 287 C HA -0.129 4.331 4.460 0.000 0.000 0.279 287 C C 2.676 177.674 174.990 0.013 0.000 1.237 287 C CA 0.958 59.986 59.018 0.017 0.000 1.722 287 C CB -0.985 26.767 27.740 0.021 0.000 2.056 287 C HN 0.431 nan 8.230 nan 0.000 0.469 288 V N 1.368 121.291 119.914 0.016 0.000 2.282 288 V HA -0.275 3.845 4.120 0.000 0.000 0.249 288 V C 2.385 178.482 176.094 0.006 0.000 1.057 288 V CA 2.045 64.353 62.300 0.012 0.000 1.032 288 V CB -0.805 31.028 31.823 0.017 0.000 0.645 288 V HN 0.562 nan 8.190 nan 0.000 0.447 289 L N 1.049 122.274 121.223 0.003 0.000 2.079 289 L HA -0.239 4.101 4.340 0.000 0.000 0.210 289 L C 2.552 179.419 176.870 -0.005 0.000 1.081 289 L CA 2.196 57.033 54.840 -0.005 0.000 0.752 289 L CB -0.966 41.084 42.059 -0.015 0.000 0.896 289 L HN 0.650 nan 8.230 nan 0.000 0.433 290 N N 0.844 119.543 118.700 -0.002 0.000 2.058 290 N HA -0.247 4.493 4.740 0.000 0.000 0.191 290 N C 1.846 177.356 175.510 -0.000 0.000 1.037 290 N CA 1.568 54.617 53.050 -0.002 0.000 0.848 290 N CB -0.375 38.112 38.487 0.001 0.000 1.021 290 N HN 0.053 nan 8.380 nan 0.000 0.422 291 R N -0.107 120.394 120.500 0.002 0.000 2.241 291 R HA 0.025 4.365 4.340 0.000 0.000 0.224 291 R C 2.090 178.391 176.300 0.001 0.000 1.101 291 R CA 1.121 57.222 56.100 0.002 0.000 0.995 291 R CB -0.173 30.129 30.300 0.004 0.000 0.870 291 R HN 0.560 nan 8.270 nan 0.000 0.463 292 E N -0.396 119.804 120.200 -0.000 0.000 2.030 292 E HA -0.123 4.227 4.350 0.000 0.000 0.189 292 E C 1.932 178.530 176.600 -0.003 0.000 0.974 292 E CA 1.136 57.535 56.400 -0.001 0.000 0.807 292 E CB 0.171 29.870 29.700 -0.002 0.000 0.771 292 E HN 0.201 nan 8.360 nan 0.000 0.451 293 V N -0.123 119.788 119.914 -0.005 0.000 2.324 293 V HA -0.294 3.826 4.120 0.000 0.000 0.250 293 V C 1.757 177.848 176.094 -0.004 0.000 1.060 293 V CA 2.197 64.493 62.300 -0.006 0.000 1.042 293 V CB -0.879 30.939 31.823 -0.008 0.000 0.650 293 V HN 0.204 nan 8.190 nan 0.000 0.450 294 E N 0.304 120.502 120.200 -0.003 0.000 2.118 294 E HA -0.208 4.142 4.350 0.000 0.000 0.195 294 E C 2.453 179.052 176.600 -0.001 0.000 0.992 294 E CA 1.676 58.074 56.400 -0.002 0.000 0.804 294 E CB -0.239 29.460 29.700 -0.001 0.000 0.741 294 E HN 0.635 nan 8.360 nan 0.000 0.458 295 R N 0.291 120.790 120.500 -0.001 0.000 2.090 295 R HA -0.044 4.296 4.340 0.000 0.000 0.228 295 R C 2.446 178.746 176.300 -0.000 0.000 1.110 295 R CA 0.780 56.880 56.100 0.000 0.000 0.973 295 R CB -0.177 30.123 30.300 0.001 0.000 0.869 295 R HN 0.062 nan 8.270 nan 0.000 0.440 296 V N 1.324 121.237 119.914 -0.002 0.000 2.343 296 V HA -0.240 3.880 4.120 0.000 0.000 0.247 296 V C 2.498 178.590 176.094 -0.003 0.000 1.051 296 V CA 1.998 64.296 62.300 -0.002 0.000 1.036 296 V CB -0.745 31.076 31.823 -0.004 0.000 0.654 296 V HN 0.364 nan 8.190 nan 0.000 0.451 297 A N -0.322 122.496 122.820 -0.004 0.000 1.972 297 A HA -0.188 4.132 4.320 0.000 0.000 0.219 297 A C 2.432 180.015 177.584 -0.003 0.000 1.169 297 A CA 2.932 54.966 52.037 -0.005 0.000 0.635 297 A CB -0.582 18.415 19.000 -0.005 0.000 0.810 297 A HN 0.618 nan 8.150 nan 0.000 0.446 298 M N -1.643 117.957 119.600 -0.001 0.000 2.319 298 M HA -0.008 4.472 4.480 0.000 0.000 0.265 298 M C 2.307 178.609 176.300 0.003 0.000 1.068 298 M CA 2.462 57.762 55.300 0.001 0.000 1.118 298 M CB -1.992 30.609 32.600 0.002 0.000 1.395 298 M HN 0.459 nan 8.290 nan 0.000 0.435 299 T N 0.619 115.175 114.554 0.002 0.000 2.809 299 T HA 0.224 4.574 4.350 0.000 0.000 0.260 299 T C 2.375 177.077 174.700 0.005 0.000 1.039 299 T CA 1.636 63.739 62.100 0.005 0.000 1.141 299 T CB -0.517 68.354 68.868 0.004 0.000 0.869 299 T HN 0.751 nan 8.240 nan 0.000 0.437 300 A N 1.385 124.205 122.820 -0.000 0.000 1.930 300 A HA 0.053 4.373 4.320 0.000 0.000 0.217 300 A C 2.446 180.027 177.584 -0.005 0.000 1.175 300 A CA 2.017 54.051 52.037 -0.005 0.000 0.627 300 A CB -1.073 17.921 19.000 -0.011 0.000 0.815 300 A HN 0.579 nan 8.150 nan 0.000 0.443 301 E N -0.196 120.002 120.200 -0.003 0.000 2.051 301 E HA 0.006 4.356 4.350 0.000 0.000 0.192 301 E C 2.290 178.893 176.600 0.005 0.000 0.991 301 E CA 1.980 58.379 56.400 -0.002 0.000 0.799 301 E CB -1.151 28.548 29.700 -0.001 0.000 0.748 301 E HN 0.982 nan 8.360 nan 0.000 0.449 302 A N 0.420 123.245 122.820 0.009 0.000 1.930 302 A HA -0.075 4.245 4.320 0.000 0.000 0.217 302 A C 2.694 180.294 177.584 0.026 0.000 1.175 302 A CA 2.001 54.047 52.037 0.015 0.000 0.627 302 A CB -1.282 17.726 19.000 0.013 0.000 0.815 302 A HN 1.122 nan 8.150 nan 0.000 0.443 303 C N 0.496 119.812 119.300 0.027 0.000 2.432 303 C HA -0.095 4.365 4.460 0.000 0.000 0.277 303 C C 3.109 178.139 174.990 0.067 0.000 1.249 303 C CA 1.582 60.629 59.018 0.049 0.000 1.725 303 C CB -1.483 26.281 27.740 0.041 0.000 2.028 303 C HN 0.715 nan 8.230 nan 0.000 0.477 304 S N 1.946 117.659 115.700 0.022 0.000 2.359 304 S HA -0.140 4.330 4.470 0.000 0.000 0.224 304 S C 2.342 176.966 174.600 0.039 0.000 1.035 304 S CA 2.512 60.710 58.200 -0.003 0.000 1.018 304 S CB -1.079 62.104 63.200 -0.029 0.000 0.876 304 S HN 0.984 nan 8.310 nan 0.000 0.448 305 R N 0.876 121.397 120.500 0.035 0.000 2.062 305 R HA 0.066 4.406 4.340 0.000 0.000 0.231 305 R C 2.879 179.213 176.300 0.056 0.000 1.136 305 R CA 2.339 58.461 56.100 0.037 0.000 0.948 305 R CB -2.067 28.246 30.300 0.023 0.000 0.845 305 R HN 0.844 nan 8.270 nan 0.000 0.430 306 Q N 0.080 119.916 119.800 0.059 0.000 2.124 306 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 306 Q C 2.112 178.158 176.000 0.076 0.000 0.977 306 Q CA 2.256 58.090 55.803 0.052 0.000 0.850 306 Q CB -1.051 27.710 28.738 0.039 0.000 0.901 306 Q HN 1.000 nan 8.270 nan 0.000 0.429 307 H N -0.427 118.642 119.070 -0.001 0.000 2.387 307 H HA -0.088 4.468 4.556 0.000 0.000 0.299 307 H C 2.440 177.768 175.328 -0.001 0.000 1.099 307 H CA 2.840 58.887 56.048 -0.001 0.000 1.315 307 H CB 0.165 29.926 29.762 -0.001 0.000 1.380 307 H HN 0.585 nan 8.280 nan 0.000 0.513 308 R N 0.140 120.757 120.500 0.195 0.000 2.119 308 R HA 0.138 4.479 4.340 0.000 0.000 0.222 308 R C 2.598 178.934 176.300 0.061 0.000 1.088 308 R CA 1.154 57.328 56.100 0.123 0.000 0.984 308 R CB -1.578 28.767 30.300 0.075 0.000 0.884 308 R HN 0.399 nan 8.270 nan 0.000 0.447 309 L N 0.592 121.841 121.223 0.043 0.000 2.056 309 L HA 0.053 4.393 4.340 0.000 0.000 0.207 309 L C 2.541 179.411 176.870 0.001 0.000 1.078 309 L CA 3.017 57.868 54.840 0.018 0.000 0.749 309 L CB -1.900 40.168 42.059 0.015 0.000 0.901 309 L HN 0.682 nan 8.230 nan 0.000 0.433 310 D N -1.376 119.013 120.400 -0.018 0.000 2.144 310 D HA -0.029 4.611 4.640 0.000 0.000 0.200 310 D C 2.248 178.518 176.300 -0.049 0.000 0.978 310 D CA 2.434 56.404 54.000 -0.049 0.000 0.833 310 D CB -0.486 40.255 40.800 -0.098 0.000 0.961 310 D HN 0.878 nan 8.370 nan 0.000 0.470 311 Q N -0.149 119.630 119.800 -0.035 0.000 2.297 311 Q HA 0.029 4.370 4.340 0.000 0.000 0.204 311 Q C 1.890 177.893 176.000 0.005 0.000 0.962 311 Q CA 1.777 57.574 55.803 -0.010 0.000 0.879 311 Q CB -0.578 28.189 28.738 0.049 0.000 0.947 311 Q HN 0.702 nan 8.270 nan 0.000 0.462 312 D N -0.377 120.028 120.400 0.008 0.000 2.183 312 D HA -0.072 4.568 4.640 0.000 0.000 0.205 312 D C 1.655 177.955 176.300 0.000 0.000 0.962 312 D CA 0.931 54.936 54.000 0.008 0.000 0.849 312 D CB 0.221 41.027 40.800 0.011 0.000 0.978 312 D HN 0.261 nan 8.370 nan 0.000 0.488 313 K N 0.021 120.418 120.400 -0.005 0.000 2.288 313 K HA 0.014 4.334 4.320 0.000 0.000 0.201 313 K C 2.024 178.618 176.600 -0.011 0.000 1.048 313 K CA 0.928 57.211 56.287 -0.008 0.000 0.956 313 K CB -0.743 31.751 32.500 -0.011 0.000 0.746 313 K HN 0.403 nan 8.250 nan 0.000 0.461 314 I N 0.761 121.323 120.570 -0.014 0.000 3.226 314 I HA 0.064 4.234 4.170 0.000 0.000 0.277 314 I C 2.230 178.343 176.117 -0.008 0.000 1.243 314 I CA 1.703 62.994 61.300 -0.015 0.000 1.459 314 I CB -1.268 36.717 38.000 -0.025 0.000 1.093 314 I HN 0.343 nan 8.210 nan 0.000 0.453 315 E N 0.579 120.777 120.200 -0.003 0.000 2.170 315 E HA 0.240 4.590 4.350 0.000 0.000 0.191 315 E C 2.384 178.984 176.600 -0.000 0.000 0.981 315 E CA 1.262 57.662 56.400 0.000 0.000 0.830 315 E CB -0.686 29.017 29.700 0.005 0.000 0.775 315 E HN 1.083 nan 8.360 nan 0.000 0.470 316 A N 0.184 123.003 122.820 -0.001 0.000 1.897 316 A HA 0.190 4.510 4.320 0.000 0.000 0.215 316 A C 2.326 179.908 177.584 -0.003 0.000 1.181 316 A CA 1.371 53.407 52.037 -0.001 0.000 0.620 316 A CB -0.347 18.652 19.000 -0.001 0.000 0.821 316 A HN 0.440 nan 8.150 nan 0.000 0.443 317 L N 0.090 121.310 121.223 -0.004 0.000 2.265 317 L HA -0.096 4.244 4.340 0.000 0.000 0.215 317 L C 2.636 179.504 176.870 -0.004 0.000 1.117 317 L CA 1.833 56.670 54.840 -0.005 0.000 0.782 317 L CB -0.409 41.646 42.059 -0.008 0.000 0.914 317 L HN 0.419 nan 8.230 nan 0.000 0.441 318 S N -2.180 113.518 115.700 -0.004 0.000 2.383 318 S HA -0.192 4.278 4.470 0.000 0.000 0.227 318 S C 2.266 176.865 174.600 -0.002 0.000 1.026 318 S CA 1.622 59.821 58.200 -0.002 0.000 0.981 318 S CB -0.243 62.957 63.200 -0.001 0.000 0.818 318 S HN 0.588 nan 8.310 nan 0.000 0.472 319 S N 0.495 116.195 115.700 -0.001 0.000 2.335 319 S HA -0.042 4.428 4.470 0.000 0.000 0.217 319 S C 1.848 176.447 174.600 -0.001 0.000 1.032 319 S CA 1.509 59.709 58.200 -0.001 0.000 0.985 319 S CB -0.477 62.722 63.200 -0.000 0.000 0.896 319 S HN 0.475 nan 8.310 nan 0.000 0.445 320 K N 1.000 121.399 120.400 -0.002 0.000 2.052 320 K HA -0.105 4.215 4.320 0.000 0.000 0.215 320 K C 1.916 178.515 176.600 -0.002 0.000 1.053 320 K CA 1.803 58.089 56.287 -0.002 0.000 0.934 320 K CB -1.155 31.343 32.500 -0.002 0.000 0.717 320 K HN 0.267 nan 8.250 nan 0.000 0.450 321 V N 0.651 120.563 119.914 -0.002 0.000 2.469 321 V HA -0.324 3.796 4.120 0.000 0.000 0.251 321 V C 2.779 178.872 176.094 -0.001 0.000 1.064 321 V CA 2.420 64.719 62.300 -0.002 0.000 1.066 321 V CB -1.137 30.685 31.823 -0.002 0.000 0.667 321 V HN 0.593 nan 8.190 nan 0.000 0.461 322 Q N -0.629 119.170 119.800 -0.001 0.000 2.049 322 Q HA -0.251 4.089 4.340 0.000 0.000 0.198 322 Q C 2.270 178.270 176.000 -0.001 0.000 0.971 322 Q CA 2.636 58.438 55.803 -0.001 0.000 0.833 322 Q CB -1.160 27.578 28.738 -0.000 0.000 0.896 322 Q HN 0.764 nan 8.270 nan 0.000 0.434 323 Q N 0.609 120.409 119.800 -0.001 0.000 2.061 323 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 323 Q C 2.401 178.400 176.000 -0.001 0.000 0.984 323 Q CA 1.745 57.548 55.803 -0.001 0.000 0.846 323 Q CB -0.856 27.882 28.738 -0.001 0.000 0.902 323 Q HN 0.794 nan 8.270 nan 0.000 0.421 324 L N 0.135 121.358 121.223 -0.001 0.000 1.976 324 L HA -0.144 4.196 4.340 0.000 0.000 0.209 324 L C 3.188 180.057 176.870 -0.001 0.000 1.071 324 L CA 1.894 56.733 54.840 -0.001 0.000 0.746 324 L CB -1.149 40.910 42.059 -0.001 0.000 0.890 324 L HN 0.641 nan 8.230 nan 0.000 0.432 325 E N 0.662 120.862 120.200 -0.001 0.000 2.208 325 E HA -0.329 4.021 4.350 0.000 0.000 0.202 325 E C 2.389 178.988 176.600 -0.001 0.000 1.014 325 E CA 2.556 58.956 56.400 -0.001 0.000 0.819 325 E CB -1.106 28.594 29.700 -0.001 0.000 0.735 325 E HN 0.595 nan 8.360 nan 0.000 0.469 326 R N 0.128 120.628 120.500 -0.001 0.000 2.093 326 R HA 0.179 4.519 4.340 0.000 0.000 0.224 326 R C 2.576 178.876 176.300 -0.000 0.000 1.101 326 R CA 1.430 57.530 56.100 -0.000 0.000 0.979 326 R CB -1.037 29.263 30.300 -0.000 0.000 0.877 326 R HN 0.450 nan 8.270 nan 0.000 0.441 327 S N 0.354 116.054 115.700 -0.001 0.000 2.660 327 S HA 0.192 4.662 4.470 0.000 0.000 0.228 327 S C 0.398 174.997 174.600 -0.001 0.000 0.966 327 S CA 0.295 58.495 58.200 -0.001 0.000 0.940 327 S CB -0.447 62.753 63.200 -0.001 0.000 0.773 327 S HN 0.416 nan 8.310 nan 0.000 0.535 328 I N 0.000 120.570 120.570 -0.001 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 -0.001 0.000 0.000 328 I CB 0.000 38.000 38.000 -0.001 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000