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 3m0a_1_A 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 0.000 176.599 176.600 -0.002 0.000 1.382 267 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 267 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 268 L N 1.471 122.693 121.223 -0.002 0.000 2.103 268 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 268 L C 2.280 179.149 176.870 -0.002 0.000 1.080 268 L CA 1.829 56.667 54.840 -0.002 0.000 0.764 268 L CB -0.310 41.748 42.059 -0.002 0.000 0.890 268 L HN 0.422 nan 8.230 nan 0.000 0.435 269 L N -1.994 119.228 121.223 -0.001 0.000 2.341 269 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 269 L C 2.438 179.308 176.870 0.000 0.000 1.115 269 L CA 0.366 55.206 54.840 -0.000 0.000 0.820 269 L CB -0.440 41.619 42.059 0.000 0.000 0.944 269 L HN 0.257 nan 8.230 nan 0.000 0.452 270 Q N 0.092 119.891 119.800 -0.000 0.000 2.123 270 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 270 Q C 2.243 178.242 176.000 -0.001 0.000 0.966 270 Q CA 1.039 56.842 55.803 -0.000 0.000 0.845 270 Q CB -0.023 28.715 28.738 -0.001 0.000 0.907 270 Q HN 0.468 nan 8.270 nan 0.000 0.439 271 R N -0.382 120.116 120.500 -0.002 0.000 2.189 271 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 271 R C 2.268 178.565 176.300 -0.004 0.000 1.092 271 R CA 0.694 56.791 56.100 -0.004 0.000 0.989 271 R CB -0.215 30.082 30.300 -0.005 0.000 0.876 271 R HN 0.245 nan 8.270 nan 0.000 0.457 272 C N 0.268 119.567 119.300 -0.002 0.000 2.519 272 C HA 0.044 4.504 4.460 -0.000 0.000 0.281 272 C C 2.385 177.376 174.990 0.002 0.000 1.331 272 C CA 0.239 59.256 59.018 -0.000 0.000 1.725 272 C CB -0.317 27.423 27.740 0.000 0.000 2.079 272 C HN 0.474 nan 8.230 nan 0.000 0.496 273 E N 0.980 121.181 120.200 0.003 0.000 2.021 273 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 273 E C 2.274 178.878 176.600 0.006 0.000 1.015 273 E CA 2.355 58.758 56.400 0.005 0.000 0.824 273 E CB -0.055 29.648 29.700 0.004 0.000 0.762 273 E HN 0.798 nan 8.360 nan 0.000 0.454 274 S N 0.300 116.002 115.700 0.004 0.000 2.359 274 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 274 S C 2.061 176.663 174.600 0.004 0.000 1.035 274 S CA 1.135 59.338 58.200 0.004 0.000 1.018 274 S CB -0.551 62.649 63.200 0.001 0.000 0.876 274 S HN 0.210 nan 8.310 nan 0.000 0.448 275 L N 3.012 124.235 121.223 -0.000 0.000 2.013 275 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 275 L C 2.899 179.774 176.870 0.007 0.000 1.073 275 L CA 2.479 57.316 54.840 -0.003 0.000 0.753 275 L CB -1.040 41.015 42.059 -0.007 0.000 0.890 275 L HN 0.715 nan 8.230 nan 0.000 0.432 276 E N -0.722 119.485 120.200 0.011 0.000 2.208 276 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 276 E C 2.144 178.760 176.600 0.026 0.000 0.988 276 E CA 1.281 57.692 56.400 0.018 0.000 0.828 276 E CB -0.234 29.474 29.700 0.015 0.000 0.763 276 E HN 0.549 nan 8.360 nan 0.000 0.478 277 K N 1.221 121.634 120.400 0.023 0.000 2.031 277 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 277 K C 2.248 178.872 176.600 0.041 0.000 1.049 277 K CA 1.095 57.398 56.287 0.027 0.000 0.939 277 K CB 0.090 32.602 32.500 0.020 0.000 0.717 277 K HN -0.060 nan 8.250 nan 0.000 0.438 278 K N -0.056 120.366 120.400 0.038 0.000 2.020 278 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 278 K C 2.173 178.834 176.600 0.101 0.000 1.050 278 K CA 2.170 58.488 56.287 0.052 0.000 0.929 278 K CB -0.296 32.212 32.500 0.013 0.000 0.714 278 K HN 0.218 nan 8.250 nan 0.000 0.443 279 T N 0.716 115.318 114.554 0.080 0.000 2.652 279 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 279 T C 1.856 176.648 174.700 0.154 0.000 1.039 279 T CA 1.549 63.723 62.100 0.122 0.000 1.153 279 T CB -0.279 68.630 68.868 0.067 0.000 0.863 279 T HN 0.383 nan 8.240 nan 0.000 0.428 280 A N 1.029 123.903 122.820 0.091 0.000 1.940 280 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 280 A C 2.516 180.138 177.584 0.062 0.000 1.176 280 A CA 2.258 54.335 52.037 0.066 0.000 0.631 280 A CB -1.106 17.918 19.000 0.040 0.000 0.814 280 A HN 0.543 nan 8.150 nan 0.000 0.446 281 T N -0.990 113.612 114.554 0.080 0.000 2.851 281 T HA -0.051 4.299 4.350 -0.000 0.000 0.262 281 T C 1.624 176.368 174.700 0.073 0.000 1.043 281 T CA 1.190 63.328 62.100 0.063 0.000 1.140 281 T CB -0.422 68.485 68.868 0.065 0.000 0.872 281 T HN 0.457 nan 8.240 nan 0.000 0.446 282 F N 3.114 123.064 119.950 0.000 0.000 2.065 282 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 282 F C 2.673 178.474 175.800 0.000 0.000 1.112 282 F CA 2.099 60.099 58.000 0.000 0.000 1.212 282 F CB -0.963 38.037 39.000 0.000 0.000 0.975 282 F HN 0.277 nan 8.300 nan 0.000 0.476 283 E N 0.348 120.487 120.200 -0.102 0.000 2.273 283 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 283 E C 1.803 178.284 176.600 -0.198 0.000 1.002 283 E CA 1.743 58.026 56.400 -0.196 0.000 0.828 283 E CB -0.998 28.690 29.700 -0.020 0.000 0.747 283 E HN 0.648 nan 8.360 nan 0.000 0.491 284 N N -0.826 117.792 118.700 -0.136 0.000 2.439 284 N HA 0.135 4.875 4.740 -0.000 0.000 0.176 284 N C 2.030 177.471 175.510 -0.115 0.000 1.029 284 N CA 0.701 53.690 53.050 -0.101 0.000 0.886 284 N CB 0.107 38.565 38.487 -0.049 0.000 1.057 284 N HN 0.434 nan 8.380 nan 0.000 0.437 285 I N 1.174 121.670 120.570 -0.122 0.000 2.113 285 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 285 I C 2.158 178.171 176.117 -0.173 0.000 1.064 285 I CA 1.126 62.358 61.300 -0.114 0.000 1.320 285 I CB -0.350 37.612 38.000 -0.062 0.000 1.028 285 I HN -0.108 nan 8.210 nan 0.000 0.406 286 V N 0.229 119.945 119.914 -0.330 0.000 2.332 286 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 286 V C 2.519 178.510 176.094 -0.171 0.000 1.055 286 V CA 2.078 64.198 62.300 -0.300 0.000 1.038 286 V CB -0.727 30.831 31.823 -0.441 0.000 0.651 286 V HN 0.604 nan 8.190 nan 0.000 0.450 287 C N -1.008 118.203 119.300 -0.149 0.000 2.435 287 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 287 C C 2.719 177.668 174.990 -0.069 0.000 1.321 287 C CA 0.433 59.396 59.018 -0.092 0.000 1.752 287 C CB -0.875 26.821 27.740 -0.073 0.000 1.959 287 C HN 0.439 nan 8.230 nan 0.000 0.500 288 V N 0.744 120.616 119.914 -0.070 0.000 2.261 288 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 288 V C 2.392 178.461 176.094 -0.042 0.000 1.047 288 V CA 2.025 64.297 62.300 -0.047 0.000 1.015 288 V CB -0.663 31.135 31.823 -0.041 0.000 0.642 288 V HN 0.517 nan 8.190 nan 0.000 0.446 289 L N 1.497 122.688 121.223 -0.054 0.000 2.012 289 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 289 L C 2.228 179.076 176.870 -0.036 0.000 1.073 289 L CA 2.664 57.479 54.840 -0.042 0.000 0.748 289 L CB -0.537 41.489 42.059 -0.055 0.000 0.891 289 L HN 0.727 nan 8.230 nan 0.000 0.431 290 N N -1.386 117.287 118.700 -0.046 0.000 2.373 290 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 290 N C 1.758 177.251 175.510 -0.028 0.000 1.082 290 N CA 0.511 53.540 53.050 -0.034 0.000 0.885 290 N CB -0.217 38.246 38.487 -0.039 0.000 0.977 290 N HN 0.124 nan 8.380 nan 0.000 0.462 291 R N 0.774 121.256 120.500 -0.030 0.000 2.148 291 R HA 0.079 4.419 4.340 -0.000 0.000 0.227 291 R C 1.428 177.718 176.300 -0.018 0.000 1.103 291 R CA 1.095 57.181 56.100 -0.023 0.000 0.983 291 R CB -0.308 29.977 30.300 -0.025 0.000 0.874 291 R HN 0.161 nan 8.270 nan 0.000 0.451 292 E N -0.184 120.006 120.200 -0.018 0.000 2.152 292 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 292 E C 1.879 178.473 176.600 -0.010 0.000 0.983 292 E CA 1.091 57.483 56.400 -0.013 0.000 0.818 292 E CB -0.044 29.649 29.700 -0.012 0.000 0.758 292 E HN 0.205 nan 8.360 nan 0.000 0.467 293 V N 1.266 121.172 119.914 -0.012 0.000 2.427 293 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 293 V C 2.019 178.108 176.094 -0.008 0.000 1.051 293 V CA 1.773 64.068 62.300 -0.009 0.000 1.048 293 V CB -0.371 31.446 31.823 -0.010 0.000 0.666 293 V HN 0.230 nan 8.190 nan 0.000 0.456 294 E N -0.176 120.018 120.200 -0.009 0.000 2.107 294 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 294 E C 2.384 178.981 176.600 -0.006 0.000 0.982 294 E CA 1.020 57.416 56.400 -0.007 0.000 0.809 294 E CB -0.185 29.509 29.700 -0.009 0.000 0.756 294 E HN 0.461 nan 8.360 nan 0.000 0.459 295 R N 0.785 121.281 120.500 -0.006 0.000 2.070 295 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 295 R C 2.191 178.489 176.300 -0.003 0.000 1.137 295 R CA 1.406 57.503 56.100 -0.005 0.000 0.945 295 R CB -0.307 29.990 30.300 -0.005 0.000 0.845 295 R HN 0.025 nan 8.270 nan 0.000 0.430 296 V N 1.189 121.102 119.914 -0.003 0.000 2.261 296 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 296 V C 2.490 178.584 176.094 0.000 0.000 1.047 296 V CA 1.992 64.291 62.300 -0.001 0.000 1.015 296 V CB -0.896 30.926 31.823 -0.001 0.000 0.642 296 V HN 0.610 nan 8.190 nan 0.000 0.446 297 A N -0.499 122.320 122.820 -0.000 0.000 2.042 297 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 297 A C 2.431 180.016 177.584 0.002 0.000 1.167 297 A CA 3.449 55.486 52.037 0.001 0.000 0.649 297 A CB -0.662 18.338 19.000 -0.000 0.000 0.809 297 A HN 0.665 nan 8.150 nan 0.000 0.457 298 M N -0.829 118.771 119.600 0.001 0.000 2.254 298 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 298 M C 2.424 178.725 176.300 0.002 0.000 1.066 298 M CA 2.498 57.799 55.300 0.001 0.000 1.123 298 M CB -2.195 30.405 32.600 -0.001 0.000 1.388 298 M HN 0.931 nan 8.290 nan 0.000 0.425 299 T N -2.392 112.163 114.554 0.002 0.000 2.985 299 T HA 0.315 4.665 4.350 -0.000 0.000 0.266 299 T C 1.963 176.667 174.700 0.006 0.000 1.076 299 T CA 1.664 63.767 62.100 0.004 0.000 1.135 299 T CB -0.785 68.085 68.868 0.003 0.000 0.890 299 T HN 0.770 nan 8.240 nan 0.000 0.480 300 A N 2.059 124.883 122.820 0.006 0.000 1.845 300 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 300 A C 2.657 180.249 177.584 0.013 0.000 1.195 300 A CA 2.242 54.285 52.037 0.009 0.000 0.616 300 A CB -1.626 17.378 19.000 0.007 0.000 0.832 300 A HN 0.730 nan 8.150 nan 0.000 0.443 301 E N -0.375 119.832 120.200 0.011 0.000 2.273 301 E HA -0.009 4.341 4.350 -0.000 0.000 0.198 301 E C 2.090 178.698 176.600 0.013 0.000 1.002 301 E CA 2.036 58.443 56.400 0.013 0.000 0.828 301 E CB -1.078 28.627 29.700 0.009 0.000 0.747 301 E HN 1.007 nan 8.360 nan 0.000 0.491 302 A N -0.477 122.349 122.820 0.010 0.000 1.968 302 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 302 A C 2.502 180.095 177.584 0.014 0.000 1.169 302 A CA 1.418 53.461 52.037 0.009 0.000 0.638 302 A CB -0.500 18.504 19.000 0.006 0.000 0.812 302 A HN 0.641 nan 8.150 nan 0.000 0.446 303 C N -1.337 117.975 119.300 0.019 0.000 2.512 303 C HA 0.120 4.580 4.460 -0.000 0.000 0.276 303 C C 3.058 178.075 174.990 0.045 0.000 1.368 303 C CA 0.799 59.833 59.018 0.027 0.000 1.755 303 C CB -0.803 26.950 27.740 0.023 0.000 2.008 303 C HN 0.557 nan 8.230 nan 0.000 0.511 304 S N 0.679 116.406 115.700 0.045 0.000 2.414 304 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 304 S C 2.436 177.087 174.600 0.085 0.000 1.022 304 S CA 1.488 59.732 58.200 0.074 0.000 0.958 304 S CB -0.229 63.004 63.200 0.056 0.000 0.797 304 S HN 0.762 nan 8.310 nan 0.000 0.493 305 R N 0.815 121.337 120.500 0.038 0.000 2.235 305 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 305 R C 1.765 178.056 176.300 -0.015 0.000 1.059 305 R CA 0.932 57.035 56.100 0.003 0.000 0.997 305 R CB -0.931 29.368 30.300 -0.002 0.000 0.884 305 R HN 0.239 nan 8.270 nan 0.000 0.462 306 Q N -0.547 119.262 119.800 0.015 0.000 2.432 306 Q HA -0.004 4.336 4.340 -0.000 0.000 0.205 306 Q C 1.697 177.720 176.000 0.039 0.000 0.945 306 Q CA 1.057 56.868 55.803 0.014 0.000 0.924 306 Q CB -0.137 28.613 28.738 0.020 0.000 1.016 306 Q HN 0.941 nan 8.270 nan 0.000 0.503 307 H N -0.159 118.911 119.070 -0.000 0.000 2.317 307 H HA -0.054 4.502 4.556 0.000 0.000 0.304 307 H C 2.022 177.350 175.328 -0.000 0.000 1.067 307 H CA 1.854 57.902 56.048 -0.000 0.000 1.352 307 H CB 0.406 30.168 29.762 -0.000 0.000 1.398 307 H HN 0.136 nan 8.280 nan 0.000 0.510 308 R N 2.146 122.252 120.500 -0.656 0.000 2.091 308 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 308 R C 2.609 178.711 176.300 -0.330 0.000 1.136 308 R CA 1.339 57.047 56.100 -0.654 0.000 0.959 308 R CB -1.476 28.654 30.300 -0.282 0.000 0.856 308 R HN 0.462 nan 8.270 nan 0.000 0.437 309 L N 0.484 121.595 121.223 -0.186 0.000 2.156 309 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 309 L C 0.505 177.323 176.870 -0.087 0.000 1.095 309 L CA 2.112 56.888 54.840 -0.105 0.000 0.770 309 L CB -0.470 41.552 42.059 -0.061 0.000 0.914 309 L HN 0.351 nan 8.230 nan 0.000 0.439 310 D N -0.550 119.798 120.400 -0.087 0.000 2.354 310 D HA -0.012 4.628 4.640 -0.000 0.000 0.209 310 D C 2.296 178.588 176.300 -0.013 0.000 1.015 310 D CA 0.946 54.928 54.000 -0.029 0.000 0.867 310 D CB 0.405 41.211 40.800 0.010 0.000 0.933 310 D HN 0.417 nan 8.370 nan 0.000 0.520 311 Q N 0.938 120.693 119.800 -0.074 0.000 2.016 311 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 311 Q C 2.076 178.057 176.000 -0.030 0.000 0.978 311 Q CA 2.300 58.092 55.803 -0.019 0.000 0.833 311 Q CB -1.733 26.954 28.738 -0.084 0.000 0.895 311 Q HN 0.491 nan 8.270 nan 0.000 0.427 312 D N 0.028 120.386 120.400 -0.069 0.000 2.218 312 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 312 D C 2.174 178.459 176.300 -0.025 0.000 0.976 312 D CA 2.783 56.757 54.000 -0.044 0.000 0.853 312 D CB -0.664 40.103 40.800 -0.055 0.000 0.939 312 D HN 0.761 nan 8.370 nan 0.000 0.481 313 K N -0.095 120.290 120.400 -0.023 0.000 2.211 313 K HA 0.385 4.705 4.320 -0.000 0.000 0.201 313 K C 2.101 178.699 176.600 -0.004 0.000 1.052 313 K CA 0.704 56.983 56.287 -0.013 0.000 0.973 313 K CB -0.433 32.060 32.500 -0.013 0.000 0.766 313 K HN 0.543 nan 8.250 nan 0.000 0.466 314 I N 1.466 122.037 120.570 0.001 0.000 2.439 314 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 314 I C 3.079 179.202 176.117 0.009 0.000 1.139 314 I CA 1.316 62.622 61.300 0.009 0.000 1.438 314 I CB 0.021 38.032 38.000 0.018 0.000 1.085 314 I HN 0.530 nan 8.210 nan 0.000 0.427 315 E N 1.125 121.330 120.200 0.008 0.000 2.268 315 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 315 E C 2.153 178.755 176.600 0.004 0.000 0.995 315 E CA 1.228 57.633 56.400 0.009 0.000 0.836 315 E CB -0.521 29.184 29.700 0.009 0.000 0.763 315 E HN 0.623 nan 8.360 nan 0.000 0.491 316 A N -0.260 122.560 122.820 0.001 0.000 1.887 316 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 316 A C 2.252 179.837 177.584 0.001 0.000 1.198 316 A CA 1.163 53.200 52.037 -0.001 0.000 0.628 316 A CB -0.046 18.951 19.000 -0.004 0.000 0.847 316 A HN 0.377 nan 8.150 nan 0.000 0.449 317 L N -0.036 121.188 121.223 0.001 0.000 2.109 317 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 317 L C 2.698 179.570 176.870 0.003 0.000 1.086 317 L CA 2.006 56.847 54.840 0.002 0.000 0.760 317 L CB -0.914 41.146 42.059 0.002 0.000 0.910 317 L HN 0.426 nan 8.230 nan 0.000 0.437 318 S N -1.540 114.163 115.700 0.005 0.000 2.423 318 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 318 S C 2.189 176.792 174.600 0.004 0.000 1.028 318 S CA 1.894 60.097 58.200 0.006 0.000 1.000 318 S CB -0.060 63.145 63.200 0.008 0.000 0.797 318 S HN 0.489 nan 8.310 nan 0.000 0.487 319 S N 0.331 116.033 115.700 0.003 0.000 2.398 319 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 319 S C 1.788 176.389 174.600 0.002 0.000 1.046 319 S CA 0.297 58.498 58.200 0.003 0.000 0.953 319 S CB -0.150 63.051 63.200 0.002 0.000 0.856 319 S HN 0.511 nan 8.310 nan 0.000 0.506 320 K N 0.943 121.344 120.400 0.001 0.000 2.089 320 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 320 K C 1.815 178.416 176.600 0.001 0.000 1.048 320 K CA 1.376 57.664 56.287 0.001 0.000 0.926 320 K CB -0.391 32.110 32.500 0.000 0.000 0.714 320 K HN 0.181 nan 8.250 nan 0.000 0.448 321 V N 0.969 120.884 119.914 0.002 0.000 2.871 321 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 321 V C 2.085 178.181 176.094 0.002 0.000 1.082 321 V CA 1.333 63.635 62.300 0.002 0.000 1.105 321 V CB -0.225 31.600 31.823 0.002 0.000 0.713 321 V HN 0.351 nan 8.190 nan 0.000 0.473 322 Q N -1.039 118.762 119.800 0.002 0.000 2.425 322 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 322 Q C 2.060 178.061 176.000 0.002 0.000 0.933 322 Q CA 0.350 56.154 55.803 0.002 0.000 0.939 322 Q CB 0.322 29.061 28.738 0.002 0.000 1.044 322 Q HN 0.553 nan 8.270 nan 0.000 0.513 323 Q N -0.036 119.765 119.800 0.001 0.000 2.123 323 Q HA -0.004 4.336 4.340 -0.000 0.000 0.196 323 Q C 2.116 178.117 176.000 0.001 0.000 0.958 323 Q CA 0.713 56.517 55.803 0.001 0.000 0.841 323 Q CB -0.007 28.731 28.738 0.001 0.000 0.915 323 Q HN 0.396 nan 8.270 nan 0.000 0.455 324 L N 0.770 121.994 121.223 0.001 0.000 2.046 324 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 324 L C 2.680 179.550 176.870 0.001 0.000 1.077 324 L CA 1.741 56.582 54.840 0.001 0.000 0.747 324 L CB -1.013 41.047 42.059 0.001 0.000 0.896 324 L HN 0.266 nan 8.230 nan 0.000 0.432 325 E N 0.622 120.823 120.200 0.001 0.000 2.153 325 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 325 E C 2.254 178.855 176.600 0.001 0.000 0.988 325 E CA 1.088 57.489 56.400 0.001 0.000 0.811 325 E CB -0.429 29.272 29.700 0.001 0.000 0.746 325 E HN 0.358 nan 8.360 nan 0.000 0.466 326 R N 0.249 120.749 120.500 0.001 0.000 2.093 326 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 326 R C 2.716 179.016 176.300 0.001 0.000 1.101 326 R CA 1.267 57.368 56.100 0.001 0.000 0.979 326 R CB -0.626 29.674 30.300 0.001 0.000 0.877 326 R HN 0.440 nan 8.270 nan 0.000 0.441 327 S N 1.398 117.098 115.700 0.001 0.000 2.359 327 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 327 S C 1.518 176.119 174.600 0.001 0.000 1.038 327 S CA 0.972 59.172 58.200 0.001 0.000 1.051 327 S CB -0.213 62.987 63.200 0.001 0.000 0.944 327 S HN 0.143 nan 8.310 nan 0.000 0.433 328 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