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 3m0d_1_B DATA FIRST_RESID 267 DATA SEQUENCE ELLQRCESLE KKTATFENIV CVLNREVERV AMTAEACSRQ HRLDQDKIEA DATA SEQUENCE LSSKVQQLER SIG 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 56.398 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 2.241 123.461 121.223 -0.005 0.000 2.156 268 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 268 L C 2.236 179.102 176.870 -0.007 0.000 1.095 268 L CA 1.208 56.045 54.840 -0.005 0.000 0.770 268 L CB -0.219 41.838 42.059 -0.004 0.000 0.914 268 L HN 0.355 nan 8.230 nan 0.000 0.439 269 L N -0.385 120.834 121.223 -0.007 0.000 2.056 269 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 269 L C 2.869 179.732 176.870 -0.011 0.000 1.078 269 L CA 2.252 57.087 54.840 -0.008 0.000 0.749 269 L CB -1.601 40.454 42.059 -0.007 0.000 0.901 269 L HN 0.537 nan 8.230 nan 0.000 0.433 270 Q N -0.436 119.357 119.800 -0.011 0.000 2.172 270 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 270 Q C 2.257 178.248 176.000 -0.016 0.000 0.964 270 Q CA 1.101 56.896 55.803 -0.013 0.000 0.855 270 Q CB -0.581 28.151 28.738 -0.011 0.000 0.918 270 Q HN 0.471 nan 8.270 nan 0.000 0.444 271 R N -0.352 120.141 120.500 -0.013 0.000 2.070 271 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 271 R C 2.588 178.877 176.300 -0.019 0.000 1.138 271 R CA 1.498 57.590 56.100 -0.014 0.000 0.936 271 R CB -1.029 29.265 30.300 -0.009 0.000 0.839 271 R HN 0.628 nan 8.270 nan 0.000 0.429 272 C N 0.649 119.939 119.300 -0.016 0.000 2.391 272 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 272 C C 3.208 178.182 174.990 -0.027 0.000 1.217 272 C CA 1.690 60.697 59.018 -0.019 0.000 1.766 272 C CB -1.157 26.575 27.740 -0.015 0.000 2.046 272 C HN 0.720 nan 8.230 nan 0.000 0.475 273 E N -0.146 120.039 120.200 -0.026 0.000 2.072 273 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 273 E C 1.959 178.533 176.600 -0.043 0.000 0.985 273 E CA 1.653 58.035 56.400 -0.031 0.000 0.801 273 E CB -0.945 28.740 29.700 -0.024 0.000 0.750 273 E HN 0.696 nan 8.360 nan 0.000 0.452 274 S N 0.231 115.906 115.700 -0.042 0.000 2.370 274 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 274 S C 2.108 176.659 174.600 -0.081 0.000 1.033 274 S CA 1.307 59.475 58.200 -0.054 0.000 1.011 274 S CB -0.315 62.861 63.200 -0.041 0.000 0.852 274 S HN 0.499 nan 8.310 nan 0.000 0.457 275 L N 1.422 122.602 121.223 -0.071 0.000 1.976 275 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 275 L C 2.733 179.536 176.870 -0.113 0.000 1.071 275 L CA 1.695 56.481 54.840 -0.089 0.000 0.746 275 L CB -0.788 41.241 42.059 -0.050 0.000 0.890 275 L HN 0.487 nan 8.230 nan 0.000 0.432 276 E N 0.503 120.656 120.200 -0.078 0.000 2.333 276 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 276 E C 2.087 178.631 176.600 -0.094 0.000 1.007 276 E CA 1.326 57.682 56.400 -0.073 0.000 0.845 276 E CB -0.261 29.412 29.700 -0.045 0.000 0.766 276 E HN 0.475 nan 8.360 nan 0.000 0.507 277 K N 1.817 122.154 120.400 -0.105 0.000 2.116 277 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 277 K C 1.939 178.427 176.600 -0.187 0.000 1.052 277 K CA 1.385 57.604 56.287 -0.112 0.000 0.952 277 K CB -0.381 32.067 32.500 -0.087 0.000 0.729 277 K HN 0.011 nan 8.250 nan 0.000 0.446 278 K N 0.751 120.987 120.400 -0.274 0.000 2.007 278 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 278 K C 2.497 178.597 176.600 -0.833 0.000 1.047 278 K CA 2.279 58.251 56.287 -0.525 0.000 0.937 278 K CB -0.525 31.658 32.500 -0.528 0.000 0.718 278 K HN 0.545 nan 8.250 nan 0.000 0.438 279 T N -1.761 112.445 114.554 -0.580 0.000 2.915 279 T HA 0.002 4.352 4.350 -0.000 0.000 0.269 279 T C 1.924 176.547 174.700 -0.128 0.000 1.071 279 T CA 0.971 62.858 62.100 -0.355 0.000 1.132 279 T CB -0.410 68.399 68.868 -0.098 0.000 0.878 279 T HN 0.164 nan 8.240 nan 0.000 0.479 280 A N 2.474 125.214 122.820 -0.134 0.000 1.883 280 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 280 A C 2.771 180.339 177.584 -0.028 0.000 1.186 280 A CA 2.467 54.469 52.037 -0.057 0.000 0.624 280 A CB -1.559 17.405 19.000 -0.060 0.000 0.822 280 A HN 0.746 nan 8.150 nan 0.000 0.444 281 T N -3.849 110.660 114.554 -0.076 0.000 2.995 281 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 281 T C 1.541 176.335 174.700 0.158 0.000 1.091 281 T CA 1.007 63.109 62.100 0.004 0.000 1.128 281 T CB -0.450 68.399 68.868 -0.031 0.000 0.891 281 T HN 0.169 nan 8.240 nan 0.000 0.492 282 F N 2.140 122.090 119.950 -0.000 0.000 2.216 282 F HA 0.135 4.662 4.527 0.000 0.000 0.300 282 F C 2.400 178.200 175.800 -0.000 0.000 1.085 282 F CA 0.157 58.157 58.000 -0.000 0.000 1.326 282 F CB -0.918 38.082 39.000 -0.000 0.000 1.027 282 F HN 0.354 nan 8.300 nan 0.000 0.497 283 E N -0.155 120.160 120.200 0.192 0.000 2.058 283 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 283 E C 2.193 178.839 176.600 0.075 0.000 0.997 283 E CA 1.068 57.530 56.400 0.103 0.000 0.801 283 E CB -0.276 29.465 29.700 0.068 0.000 0.746 283 E HN 0.319 nan 8.360 nan 0.000 0.450 284 N N 0.581 119.326 118.700 0.074 0.000 2.270 284 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 284 N C 1.953 177.495 175.510 0.052 0.000 1.016 284 N CA 0.517 53.598 53.050 0.052 0.000 0.870 284 N CB 0.067 38.579 38.487 0.042 0.000 0.979 284 N HN 0.135 nan 8.380 nan 0.000 0.431 285 I N 0.700 121.316 120.570 0.078 0.000 2.091 285 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 285 I C 2.241 178.368 176.117 0.017 0.000 1.061 285 I CA 1.058 62.391 61.300 0.055 0.000 1.317 285 I CB -0.346 37.702 38.000 0.080 0.000 1.031 285 I HN -0.055 nan 8.210 nan 0.000 0.401 286 V N 0.086 120.008 119.914 0.012 0.000 2.332 286 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 286 V C 2.589 178.684 176.094 0.002 0.000 1.055 286 V CA 2.050 64.346 62.300 -0.008 0.000 1.038 286 V CB -0.674 31.146 31.823 -0.005 0.000 0.651 286 V HN 0.672 nan 8.190 nan 0.000 0.450 287 C N -0.556 118.752 119.300 0.014 0.000 2.429 287 C HA -0.101 4.358 4.460 -0.000 0.000 0.277 287 C C 2.727 177.722 174.990 0.009 0.000 1.262 287 C CA 1.242 60.267 59.018 0.012 0.000 1.733 287 C CB -0.802 26.948 27.740 0.018 0.000 2.010 287 C HN 0.418 nan 8.230 nan 0.000 0.483 288 V N 0.757 120.677 119.914 0.011 0.000 2.270 288 V HA -0.196 3.923 4.120 -0.000 0.000 0.245 288 V C 2.448 178.543 176.094 0.002 0.000 1.043 288 V CA 2.194 64.499 62.300 0.008 0.000 1.014 288 V CB -0.704 31.126 31.823 0.011 0.000 0.645 288 V HN 0.582 nan 8.190 nan 0.000 0.447 289 L N 0.383 121.604 121.223 -0.003 0.000 2.043 289 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 289 L C 2.486 179.351 176.870 -0.009 0.000 1.075 289 L CA 2.166 57.001 54.840 -0.010 0.000 0.752 289 L CB -0.669 41.378 42.059 -0.020 0.000 0.891 289 L HN 0.466 nan 8.230 nan 0.000 0.432 290 N N 0.169 118.865 118.700 -0.007 0.000 2.104 290 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 290 N C 1.910 177.418 175.510 -0.003 0.000 1.024 290 N CA 1.510 54.557 53.050 -0.006 0.000 0.853 290 N CB 0.015 38.500 38.487 -0.004 0.000 1.008 290 N HN 0.143 nan 8.380 nan 0.000 0.424 291 R N 0.211 120.710 120.500 -0.001 0.000 2.070 291 R HA -0.070 4.269 4.340 -0.000 0.000 0.233 291 R C 2.074 178.373 176.300 -0.001 0.000 1.137 291 R CA 1.722 57.822 56.100 0.000 0.000 0.945 291 R CB -0.299 30.002 30.300 0.002 0.000 0.845 291 R HN 0.484 nan 8.270 nan 0.000 0.430 292 E N 0.035 120.234 120.200 -0.002 0.000 2.085 292 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 292 E C 2.045 178.643 176.600 -0.004 0.000 0.994 292 E CA 1.418 57.817 56.400 -0.002 0.000 0.801 292 E CB -0.045 29.653 29.700 -0.003 0.000 0.743 292 E HN 0.115 nan 8.360 nan 0.000 0.453 293 V N 1.349 121.259 119.914 -0.006 0.000 2.307 293 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 293 V C 2.340 178.431 176.094 -0.005 0.000 1.045 293 V CA 1.897 64.193 62.300 -0.007 0.000 1.024 293 V CB -0.458 31.359 31.823 -0.009 0.000 0.651 293 V HN 0.262 nan 8.190 nan 0.000 0.449 294 E N 0.165 120.363 120.200 -0.004 0.000 2.070 294 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 294 E C 2.505 179.104 176.600 -0.001 0.000 1.004 294 E CA 1.666 58.065 56.400 -0.002 0.000 0.805 294 E CB -0.124 29.576 29.700 -0.001 0.000 0.744 294 E HN 0.405 nan 8.360 nan 0.000 0.451 295 R N 0.008 120.508 120.500 -0.001 0.000 2.073 295 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 295 R C 2.351 178.651 176.300 -0.001 0.000 1.134 295 R CA 1.421 57.521 56.100 -0.000 0.000 0.952 295 R CB -0.214 30.086 30.300 -0.000 0.000 0.850 295 R HN 0.129 nan 8.270 nan 0.000 0.433 296 V N 0.996 120.909 119.914 -0.002 0.000 2.295 296 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 296 V C 2.493 178.585 176.094 -0.002 0.000 1.049 296 V CA 1.869 64.168 62.300 -0.002 0.000 1.024 296 V CB -0.695 31.126 31.823 -0.004 0.000 0.648 296 V HN 0.529 nan 8.190 nan 0.000 0.447 297 A N -0.703 122.115 122.820 -0.003 0.000 1.903 297 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 297 A C 2.173 179.757 177.584 0.000 0.000 1.191 297 A CA 2.746 54.782 52.037 -0.002 0.000 0.638 297 A CB -0.644 18.355 19.000 -0.002 0.000 0.823 297 A HN 0.467 nan 8.150 nan 0.000 0.451 298 M N -0.458 119.143 119.600 0.001 0.000 2.088 298 M HA -0.166 4.314 4.480 -0.000 0.000 0.256 298 M C 2.208 178.510 176.300 0.004 0.000 1.071 298 M CA 2.590 57.891 55.300 0.002 0.000 1.097 298 M CB -0.926 31.675 32.600 0.002 0.000 1.315 298 M HN 0.457 nan 8.290 nan 0.000 0.406 299 T N 0.161 114.717 114.554 0.003 0.000 2.674 299 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 299 T C 1.753 176.456 174.700 0.004 0.000 1.039 299 T CA 1.782 63.884 62.100 0.003 0.000 1.150 299 T CB -0.716 68.153 68.868 0.002 0.000 0.864 299 T HN 0.554 nan 8.240 nan 0.000 0.427 300 A N 1.582 124.403 122.820 0.002 0.000 1.883 300 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 300 A C 2.292 179.879 177.584 0.006 0.000 1.186 300 A CA 1.680 53.717 52.037 0.001 0.000 0.624 300 A CB -0.630 18.369 19.000 -0.003 0.000 0.822 300 A HN 0.332 nan 8.150 nan 0.000 0.444 301 E N 0.069 120.273 120.200 0.007 0.000 2.049 301 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 301 E C 2.246 178.856 176.600 0.016 0.000 1.007 301 E CA 1.602 58.008 56.400 0.011 0.000 0.809 301 E CB -0.604 29.101 29.700 0.008 0.000 0.749 301 E HN 0.517 nan 8.360 nan 0.000 0.450 302 A N -0.207 122.621 122.820 0.014 0.000 2.067 302 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 302 A C 2.636 180.234 177.584 0.024 0.000 1.158 302 A CA 1.280 53.327 52.037 0.016 0.000 0.661 302 A CB -0.670 18.337 19.000 0.012 0.000 0.801 302 A HN 0.388 nan 8.150 nan 0.000 0.452 303 C N -1.232 118.082 119.300 0.023 0.000 2.476 303 C HA -0.025 4.435 4.460 -0.000 0.000 0.278 303 C C 3.218 178.241 174.990 0.055 0.000 1.274 303 C CA 1.195 60.230 59.018 0.030 0.000 1.713 303 C CB -1.050 26.697 27.740 0.013 0.000 2.039 303 C HN 0.626 nan 8.230 nan 0.000 0.484 304 S N 0.156 115.885 115.700 0.048 0.000 2.365 304 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 304 S C 1.993 176.658 174.600 0.108 0.000 1.039 304 S CA 1.432 59.683 58.200 0.084 0.000 1.033 304 S CB -0.425 62.808 63.200 0.054 0.000 0.887 304 S HN 0.566 nan 8.310 nan 0.000 0.447 305 R N 0.685 121.221 120.500 0.060 0.000 2.080 305 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 305 R C 2.583 178.904 176.300 0.035 0.000 1.137 305 R CA 1.721 57.844 56.100 0.038 0.000 0.943 305 R CB -0.358 29.956 30.300 0.023 0.000 0.846 305 R HN 0.226 nan 8.270 nan 0.000 0.431 306 Q N -0.067 119.760 119.800 0.045 0.000 2.096 306 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 306 Q C 1.926 177.957 176.000 0.052 0.000 0.982 306 Q CA 2.072 57.898 55.803 0.039 0.000 0.850 306 Q CB -0.592 28.171 28.738 0.041 0.000 0.901 306 Q HN 0.537 nan 8.270 nan 0.000 0.422 307 H N -0.170 118.900 119.070 -0.001 0.000 2.290 307 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 307 H C 1.930 177.257 175.328 -0.001 0.000 1.087 307 H CA 1.872 57.919 56.048 -0.001 0.000 1.291 307 H CB 0.097 29.858 29.762 -0.001 0.000 1.369 307 H HN 0.200 nan 8.280 nan 0.000 0.492 308 R N 0.048 120.428 120.500 -0.200 0.000 2.105 308 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 308 R C 2.857 179.047 176.300 -0.182 0.000 1.135 308 R CA 1.345 57.296 56.100 -0.249 0.000 0.967 308 R CB -0.110 30.147 30.300 -0.073 0.000 0.861 308 R HN 0.366 nan 8.270 nan 0.000 0.442 309 L N 0.344 121.503 121.223 -0.106 0.000 2.141 309 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 309 L C 1.673 178.494 176.870 -0.081 0.000 1.094 309 L CA 1.024 55.821 54.840 -0.072 0.000 0.763 309 L CB -0.379 41.658 42.059 -0.036 0.000 0.908 309 L HN 0.168 nan 8.230 nan 0.000 0.437 310 D N -0.378 119.961 120.400 -0.102 0.000 2.097 310 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 310 D C 2.103 178.341 176.300 -0.103 0.000 0.984 310 D CA 1.025 54.978 54.000 -0.078 0.000 0.826 310 D CB -0.097 40.676 40.800 -0.045 0.000 0.973 310 D HN 0.311 nan 8.370 nan 0.000 0.460 311 Q N 0.376 120.057 119.800 -0.198 0.000 2.135 311 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 311 Q C 1.207 177.148 176.000 -0.099 0.000 0.981 311 Q CA 1.486 57.189 55.803 -0.168 0.000 0.856 311 Q CB 0.179 28.747 28.738 -0.283 0.000 0.902 311 Q HN 0.150 nan 8.270 nan 0.000 0.425 312 D N 0.104 120.445 120.400 -0.098 0.000 2.144 312 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 312 D C 1.600 177.874 176.300 -0.043 0.000 0.978 312 D CA 1.070 55.033 54.000 -0.061 0.000 0.833 312 D CB -0.050 40.716 40.800 -0.056 0.000 0.961 312 D HN 0.243 nan 8.370 nan 0.000 0.470 313 K N 0.198 120.572 120.400 -0.043 0.000 2.147 313 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 313 K C 1.958 178.544 176.600 -0.024 0.000 1.049 313 K CA 0.585 56.855 56.287 -0.029 0.000 0.936 313 K CB 0.124 32.609 32.500 -0.025 0.000 0.722 313 K HN 0.135 nan 8.250 nan 0.000 0.446 314 I N 1.058 121.611 120.570 -0.028 0.000 2.233 314 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 314 I C 2.305 178.412 176.117 -0.016 0.000 1.093 314 I CA 1.320 62.609 61.300 -0.018 0.000 1.380 314 I CB -1.197 36.793 38.000 -0.016 0.000 1.067 314 I HN 0.267 nan 8.210 nan 0.000 0.413 315 E N 1.204 121.391 120.200 -0.022 0.000 2.097 315 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 315 E C 2.277 178.869 176.600 -0.014 0.000 1.000 315 E CA 1.711 58.101 56.400 -0.017 0.000 0.804 315 E CB 0.104 29.791 29.700 -0.022 0.000 0.740 315 E HN 0.467 nan 8.360 nan 0.000 0.454 316 A N 0.433 123.244 122.820 -0.015 0.000 1.873 316 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 316 A C 2.038 179.616 177.584 -0.009 0.000 1.186 316 A CA 0.902 52.932 52.037 -0.012 0.000 0.616 316 A CB -0.503 18.489 19.000 -0.013 0.000 0.823 316 A HN 0.282 nan 8.150 nan 0.000 0.442 317 L N -0.235 120.983 121.223 -0.009 0.000 2.131 317 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 317 L C 2.740 179.607 176.870 -0.005 0.000 1.092 317 L CA 2.007 56.843 54.840 -0.006 0.000 0.759 317 L CB -0.782 41.274 42.059 -0.006 0.000 0.903 317 L HN 0.414 nan 8.230 nan 0.000 0.435 318 S N -2.017 113.680 115.700 -0.006 0.000 2.371 318 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 318 S C 2.320 176.917 174.600 -0.004 0.000 1.029 318 S CA 1.389 59.587 58.200 -0.004 0.000 0.978 318 S CB -0.145 63.052 63.200 -0.004 0.000 0.833 318 S HN 0.467 nan 8.310 nan 0.000 0.466 319 S N 0.811 116.508 115.700 -0.005 0.000 2.359 319 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 319 S C 1.852 176.449 174.600 -0.004 0.000 1.035 319 S CA 1.532 59.730 58.200 -0.005 0.000 1.018 319 S CB -0.295 62.902 63.200 -0.006 0.000 0.876 319 S HN 0.540 nan 8.310 nan 0.000 0.448 320 K N 0.546 120.944 120.400 -0.004 0.000 2.057 320 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 320 K C 2.046 178.645 176.600 -0.003 0.000 1.049 320 K CA 1.612 57.897 56.287 -0.003 0.000 0.931 320 K CB -0.410 32.088 32.500 -0.004 0.000 0.714 320 K HN 0.520 nan 8.250 nan 0.000 0.440 321 V N -0.946 118.966 119.914 -0.002 0.000 2.809 321 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 321 V C 2.092 178.185 176.094 -0.001 0.000 1.080 321 V CA 1.352 63.651 62.300 -0.002 0.000 1.102 321 V CB -0.535 31.287 31.823 -0.001 0.000 0.705 321 V HN 0.260 nan 8.190 nan 0.000 0.475 322 Q N -0.285 119.514 119.800 -0.002 0.000 2.123 322 Q HA -0.217 4.123 4.340 -0.000 0.000 0.199 322 Q C 2.418 178.417 176.000 -0.001 0.000 0.966 322 Q CA 1.646 57.448 55.803 -0.001 0.000 0.845 322 Q CB -0.031 28.706 28.738 -0.002 0.000 0.907 322 Q HN 0.673 nan 8.270 nan 0.000 0.439 323 Q N 0.587 120.386 119.800 -0.002 0.000 2.046 323 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 323 Q C 1.922 177.921 176.000 -0.001 0.000 0.975 323 Q CA 1.411 57.213 55.803 -0.002 0.000 0.836 323 Q CB -0.317 28.420 28.738 -0.002 0.000 0.896 323 Q HN 0.434 nan 8.270 nan 0.000 0.428 324 L N 0.144 121.366 121.223 -0.001 0.000 2.017 324 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 324 L C 2.331 179.200 176.870 -0.001 0.000 1.073 324 L CA 1.635 56.474 54.840 -0.001 0.000 0.745 324 L CB -0.456 41.602 42.059 -0.001 0.000 0.894 324 L HN 0.318 nan 8.230 nan 0.000 0.432 325 E N -0.161 120.038 120.200 -0.001 0.000 2.118 325 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 325 E C 2.330 178.929 176.600 -0.001 0.000 0.992 325 E CA 1.152 57.552 56.400 -0.001 0.000 0.804 325 E CB -0.026 29.674 29.700 -0.000 0.000 0.741 325 E HN 0.402 nan 8.360 nan 0.000 0.458 326 R N -0.101 120.398 120.500 -0.001 0.000 2.148 326 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 326 R C 2.296 178.595 176.300 -0.001 0.000 1.088 326 R CA 0.768 56.867 56.100 -0.001 0.000 0.985 326 R CB 0.091 30.390 30.300 -0.001 0.000 0.880 326 R HN -0.064 nan 8.270 nan 0.000 0.451 327 S N -0.072 115.627 115.700 -0.001 0.000 2.489 327 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 327 S C 1.407 176.006 174.600 -0.001 0.000 0.995 327 S CA 0.604 58.803 58.200 -0.001 0.000 0.934 327 S CB 0.204 63.403 63.200 -0.001 0.000 0.771 327 S HN 0.189 nan 8.310 nan 0.000 0.522 328 I N -0.995 119.575 120.570 -0.001 0.000 4.716 328 I HA 0.473 4.643 4.170 -0.000 0.000 0.240 328 I C 1.030 177.147 176.117 -0.000 0.000 1.006 328 I CA 0.173 61.473 61.300 -0.000 0.000 1.875 328 I CB 0.114 38.114 38.000 -0.000 0.000 1.537 328 I HN 0.349 nan 8.210 nan 0.000 0.461 329 G N 0.000 108.800 108.800 -0.000 0.000 5.446 329 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 329 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925