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 3cvf_1_D DATA FIRST_RESID 290 DATA SEQUENCE REETQQKVQD LETRNAELEH QLRAXERSLE EARAERERAR AEVGRAAQLL DATA SEQUENCE DVSLFELSEL REGLARLAEA AP 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 290 R HA 0.000 nan 4.340 nan 0.000 0.000 290 R C 0.000 176.300 176.300 0.000 0.000 0.000 290 R CA 0.000 56.100 56.100 0.000 0.000 0.000 290 R CB 0.000 30.300 30.300 0.000 0.000 0.000 291 E N 0.738 120.938 120.200 0.000 0.000 2.441 291 E HA 0.058 4.408 4.350 0.000 0.000 0.212 291 E C 0.930 177.531 176.600 0.000 0.000 0.840 291 E CA -0.171 56.229 56.400 0.000 0.000 1.143 291 E CB 0.415 30.115 29.700 0.000 0.000 1.153 291 E HN 0.093 nan 8.360 nan 0.000 0.539 292 E N 1.278 121.478 120.200 0.000 0.000 2.476 292 E HA -0.312 4.038 4.350 0.000 0.000 0.241 292 E C 0.813 177.413 176.600 0.001 0.000 1.154 292 E CA 2.072 58.472 56.400 0.000 0.000 1.002 292 E CB -0.134 29.567 29.700 0.000 0.000 0.834 292 E HN 0.338 nan 8.360 nan 0.000 0.454 293 T N -2.296 112.259 114.554 0.001 0.000 3.584 293 T HA 0.321 4.671 4.350 0.000 0.000 0.259 293 T C 0.430 175.130 174.700 0.001 0.000 1.009 293 T CA -0.086 62.014 62.100 0.001 0.000 1.103 293 T CB 0.683 69.551 68.868 0.001 0.000 1.099 293 T HN 0.103 nan 8.240 nan 0.000 0.539 294 Q N 1.129 120.929 119.800 0.001 0.000 2.282 294 Q HA 0.163 4.503 4.340 0.000 0.000 0.206 294 Q C 1.981 177.981 176.000 0.000 0.000 0.878 294 Q CA 0.525 56.328 55.803 0.000 0.000 0.944 294 Q CB 0.181 28.919 28.738 0.000 0.000 1.100 294 Q HN 0.797 nan 8.270 nan 0.000 0.509 295 Q N 0.186 119.987 119.800 0.000 0.000 1.994 295 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 295 Q C 1.820 177.821 176.000 0.001 0.000 0.976 295 Q CA 1.164 56.968 55.803 0.001 0.000 0.828 295 Q CB -0.437 28.302 28.738 0.001 0.000 0.894 295 Q HN 0.207 nan 8.270 nan 0.000 0.432 296 K N 0.365 120.766 120.400 0.001 0.000 2.360 296 K HA -0.100 4.220 4.320 0.000 0.000 0.201 296 K C 1.654 178.255 176.600 0.002 0.000 1.046 296 K CA 0.841 57.129 56.287 0.002 0.000 0.940 296 K CB 0.123 32.624 32.500 0.002 0.000 0.748 296 K HN 0.162 nan 8.250 nan 0.000 0.465 297 V N 1.080 120.995 119.914 0.001 0.000 2.278 297 V HA -0.226 3.894 4.120 0.000 0.000 0.238 297 V C 2.257 178.352 176.094 0.001 0.000 1.039 297 V CA 1.857 64.158 62.300 0.001 0.000 1.017 297 V CB -0.351 31.473 31.823 0.001 0.000 0.657 297 V HN 0.491 nan 8.190 nan 0.000 0.462 298 Q N 0.621 120.422 119.800 0.001 0.000 2.368 298 Q HA -0.230 4.110 4.340 0.000 0.000 0.210 298 Q C 1.651 177.651 176.000 0.001 0.000 0.982 298 Q CA 2.244 58.047 55.803 0.000 0.000 0.884 298 Q CB -0.600 28.138 28.738 -0.000 0.000 0.933 298 Q HN 0.740 nan 8.270 nan 0.000 0.460 299 D N 0.961 121.361 120.400 0.001 0.000 2.075 299 D HA -0.162 4.478 4.640 0.000 0.000 0.196 299 D C 1.852 178.154 176.300 0.003 0.000 0.985 299 D CA 1.357 55.358 54.000 0.002 0.000 0.834 299 D CB -0.095 40.706 40.800 0.002 0.000 0.987 299 D HN 0.452 nan 8.370 nan 0.000 0.452 300 L N 0.513 121.738 121.223 0.003 0.000 2.275 300 L HA -0.080 4.260 4.340 0.000 0.000 0.215 300 L C 2.427 179.300 176.870 0.005 0.000 1.119 300 L CA 0.706 55.549 54.840 0.005 0.000 0.790 300 L CB -0.298 41.763 42.059 0.004 0.000 0.919 300 L HN 0.057 nan 8.230 nan 0.000 0.443 301 E N -0.853 119.349 120.200 0.004 0.000 2.267 301 E HA -0.191 4.159 4.350 0.000 0.000 0.197 301 E C 1.848 178.450 176.600 0.004 0.000 0.998 301 E CA 1.437 57.840 56.400 0.003 0.000 0.830 301 E CB -0.002 29.698 29.700 0.002 0.000 0.751 301 E HN 0.400 nan 8.360 nan 0.000 0.491 302 T N -0.449 114.108 114.554 0.004 0.000 2.988 302 T HA 0.020 4.370 4.350 0.000 0.000 0.240 302 T C 1.654 176.360 174.700 0.010 0.000 1.014 302 T CA 0.111 62.214 62.100 0.005 0.000 1.155 302 T CB 0.115 68.984 68.868 0.002 0.000 0.872 302 T HN -0.012 nan 8.240 nan 0.000 0.440 303 R N 1.095 121.601 120.500 0.011 0.000 2.328 303 R HA 0.008 4.348 4.340 0.000 0.000 0.207 303 R C 1.334 177.644 176.300 0.017 0.000 1.056 303 R CA 0.698 56.806 56.100 0.014 0.000 1.016 303 R CB -0.010 30.297 30.300 0.011 0.000 0.872 303 R HN 0.228 nan 8.270 nan 0.000 0.471 304 N N 0.595 119.303 118.700 0.015 0.000 2.245 304 N HA -0.023 4.717 4.740 0.000 0.000 0.185 304 N C 1.489 177.013 175.510 0.024 0.000 1.036 304 N CA 1.493 54.553 53.050 0.017 0.000 0.857 304 N CB -0.536 37.959 38.487 0.012 0.000 1.015 304 N HN 0.148 nan 8.380 nan 0.000 0.436 305 A N 0.956 123.789 122.820 0.022 0.000 2.131 305 A HA -0.162 4.158 4.320 0.000 0.000 0.220 305 A C 1.989 179.604 177.584 0.051 0.000 1.158 305 A CA 1.407 53.461 52.037 0.028 0.000 0.665 305 A CB -0.458 18.549 19.000 0.012 0.000 0.795 305 A HN 0.370 nan 8.150 nan 0.000 0.460 306 E N -0.808 119.422 120.200 0.051 0.000 2.014 306 E HA -0.077 4.273 4.350 0.000 0.000 0.190 306 E C 1.731 178.383 176.600 0.087 0.000 0.980 306 E CA 0.864 57.312 56.400 0.080 0.000 0.807 306 E CB -0.228 29.504 29.700 0.054 0.000 0.770 306 E HN 0.401 nan 8.360 nan 0.000 0.451 307 L N 1.712 122.964 121.223 0.048 0.000 2.081 307 L HA -0.239 4.101 4.340 0.000 0.000 0.212 307 L C 2.151 179.040 176.870 0.032 0.000 1.080 307 L CA 1.636 56.495 54.840 0.030 0.000 0.754 307 L CB -0.547 41.523 42.059 0.018 0.000 0.893 307 L HN 0.137 nan 8.230 nan 0.000 0.433 308 E N -1.311 118.917 120.200 0.046 0.000 2.051 308 E HA -0.281 4.069 4.350 0.000 0.000 0.192 308 E C 2.184 178.826 176.600 0.070 0.000 0.991 308 E CA 1.545 57.974 56.400 0.048 0.000 0.799 308 E CB -0.446 29.283 29.700 0.049 0.000 0.748 308 E HN 0.601 nan 8.360 nan 0.000 0.449 309 H N 1.235 120.305 119.070 -0.000 0.000 2.321 309 H HA -0.078 4.478 4.556 0.000 0.000 0.300 309 H C 2.108 177.436 175.328 -0.000 0.000 1.087 309 H CA 2.209 58.257 56.048 -0.000 0.000 1.319 309 H CB -0.044 29.718 29.762 -0.000 0.000 1.379 309 H HN 0.086 nan 8.280 nan 0.000 0.501 310 Q N -0.540 119.183 119.800 -0.127 0.000 2.096 310 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 310 Q C 2.456 178.375 176.000 -0.134 0.000 0.982 310 Q CA 1.612 57.309 55.803 -0.177 0.000 0.850 310 Q CB -0.154 28.547 28.738 -0.062 0.000 0.901 310 Q HN 0.456 nan 8.270 nan 0.000 0.422 311 L N 0.212 121.393 121.223 -0.071 0.000 2.005 311 L HA -0.152 4.188 4.340 0.000 0.000 0.207 311 L C 2.304 179.142 176.870 -0.053 0.000 1.072 311 L CA 1.593 56.405 54.840 -0.047 0.000 0.744 311 L CB -0.092 41.955 42.059 -0.020 0.000 0.895 311 L HN -0.028 nan 8.230 nan 0.000 0.433 312 R N -0.106 120.365 120.500 -0.047 0.000 2.237 312 R HA 0.054 4.394 4.340 0.000 0.000 0.219 312 R C 0.987 177.249 176.300 -0.063 0.000 1.080 312 R CA 0.537 56.617 56.100 -0.034 0.000 0.995 312 R CB -0.231 30.070 30.300 0.001 0.000 0.875 312 R HN 0.533 nan 8.270 nan 0.000 0.462 316 R N 0.929 121.413 120.500 -0.026 0.000 2.075 316 R HA 0.040 4.380 4.340 0.000 0.000 0.232 316 R C 2.203 178.492 176.300 -0.018 0.000 1.126 316 R CA 1.762 57.850 56.100 -0.019 0.000 0.963 316 R CB -0.135 30.154 30.300 -0.019 0.000 0.858 316 R HN 0.062 nan 8.270 nan 0.000 0.435 317 S N 1.371 117.056 115.700 -0.024 0.000 2.359 317 S HA -0.179 4.291 4.470 0.000 0.000 0.223 317 S C 1.798 176.389 174.600 -0.015 0.000 1.039 317 S CA 1.267 59.455 58.200 -0.019 0.000 1.042 317 S CB -0.313 62.873 63.200 -0.024 0.000 0.915 317 S HN 0.188 nan 8.310 nan 0.000 0.439 318 L N 1.858 123.072 121.223 -0.015 0.000 2.131 318 L HA -0.081 4.259 4.340 0.000 0.000 0.210 318 L C 2.189 179.053 176.870 -0.009 0.000 1.092 318 L CA 1.784 56.617 54.840 -0.012 0.000 0.759 318 L CB -0.586 41.466 42.059 -0.012 0.000 0.903 318 L HN 0.152 nan 8.230 nan 0.000 0.435 319 E N 0.401 120.595 120.200 -0.009 0.000 2.047 319 E HA -0.254 4.096 4.350 0.000 0.000 0.191 319 E C 2.069 178.665 176.600 -0.006 0.000 0.987 319 E CA 1.812 58.208 56.400 -0.007 0.000 0.799 319 E CB -0.269 29.427 29.700 -0.006 0.000 0.752 319 E HN 0.761 nan 8.360 nan 0.000 0.449 320 E N -0.140 120.056 120.200 -0.006 0.000 2.274 320 E HA -0.043 4.307 4.350 0.000 0.000 0.194 320 E C 1.942 178.539 176.600 -0.005 0.000 0.996 320 E CA 0.785 57.182 56.400 -0.005 0.000 0.840 320 E CB -0.211 29.486 29.700 -0.005 0.000 0.772 320 E HN 0.214 nan 8.360 nan 0.000 0.491 321 A N 2.865 125.682 122.820 -0.006 0.000 1.842 321 A HA -0.243 4.077 4.320 0.000 0.000 0.217 321 A C 2.327 179.908 177.584 -0.004 0.000 1.206 321 A CA 1.991 54.024 52.037 -0.005 0.000 0.630 321 A CB -0.696 18.300 19.000 -0.007 0.000 0.839 321 A HN 0.230 nan 8.150 nan 0.000 0.447 322 R N -0.414 120.083 120.500 -0.005 0.000 2.154 322 R HA -0.198 4.142 4.340 0.000 0.000 0.248 322 R C 2.363 178.661 176.300 -0.003 0.000 1.155 322 R CA 1.366 57.464 56.100 -0.004 0.000 0.979 322 R CB -0.705 29.593 30.300 -0.004 0.000 0.869 322 R HN 0.568 nan 8.270 nan 0.000 0.452 323 A N 1.386 124.205 122.820 -0.003 0.000 1.841 323 A HA -0.191 4.129 4.320 0.000 0.000 0.214 323 A C 2.094 179.676 177.584 -0.002 0.000 1.195 323 A CA 1.282 53.317 52.037 -0.002 0.000 0.611 323 A CB -0.457 18.541 19.000 -0.002 0.000 0.835 323 A HN 0.181 nan 8.150 nan 0.000 0.443 324 E N 0.266 120.465 120.200 -0.002 0.000 2.082 324 E HA -0.267 4.083 4.350 0.000 0.000 0.215 324 E C 2.150 178.749 176.600 -0.002 0.000 1.048 324 E CA 1.780 58.178 56.400 -0.002 0.000 0.869 324 E CB -0.458 29.241 29.700 -0.002 0.000 0.773 324 E HN 0.408 nan 8.360 nan 0.000 0.466 325 R N 0.408 120.907 120.500 -0.002 0.000 2.133 325 R HA -0.226 4.114 4.340 0.000 0.000 0.245 325 R C 2.321 178.620 176.300 -0.002 0.000 1.137 325 R CA 2.181 58.280 56.100 -0.002 0.000 0.947 325 R CB -0.538 29.761 30.300 -0.002 0.000 0.865 325 R HN 0.397 nan 8.270 nan 0.000 0.437 326 E N -0.252 119.947 120.200 -0.002 0.000 2.106 326 E HA -0.174 4.176 4.350 0.000 0.000 0.192 326 E C 2.199 178.798 176.600 -0.002 0.000 0.984 326 E CA 0.604 57.003 56.400 -0.002 0.000 0.806 326 E CB 0.007 29.706 29.700 -0.002 0.000 0.750 326 E HN 0.258 nan 8.360 nan 0.000 0.458 327 R N 0.144 120.643 120.500 -0.001 0.000 2.061 327 R HA -0.113 4.227 4.340 0.000 0.000 0.230 327 R C 2.319 178.619 176.300 -0.001 0.000 1.140 327 R CA 1.237 57.337 56.100 -0.001 0.000 0.940 327 R CB -0.302 29.997 30.300 -0.001 0.000 0.839 327 R HN 0.112 nan 8.270 nan 0.000 0.429 328 A N 1.601 124.421 122.820 -0.001 0.000 1.892 328 A HA -0.216 4.104 4.320 0.000 0.000 0.218 328 A C 2.114 179.698 177.584 -0.000 0.000 1.188 328 A CA 1.606 53.642 52.037 -0.000 0.000 0.631 328 A CB -0.533 18.467 19.000 -0.001 0.000 0.822 328 A HN 0.258 nan 8.150 nan 0.000 0.447 329 R N -0.253 120.246 120.500 -0.001 0.000 2.127 329 R HA -0.075 4.265 4.340 0.000 0.000 0.238 329 R C 2.260 178.560 176.300 -0.001 0.000 1.134 329 R CA 1.466 57.566 56.100 -0.001 0.000 0.975 329 R CB -1.509 28.791 30.300 -0.001 0.000 0.865 329 R HN 0.580 nan 8.270 nan 0.000 0.447 330 A N 0.656 123.476 122.820 -0.001 0.000 1.930 330 A HA -0.123 4.197 4.320 0.000 0.000 0.215 330 A C 2.159 179.743 177.584 -0.001 0.000 1.176 330 A CA 1.238 53.275 52.037 -0.001 0.000 0.632 330 A CB -0.296 18.703 19.000 -0.001 0.000 0.819 330 A HN 0.407 nan 8.150 nan 0.000 0.445 331 E N 0.055 120.255 120.200 -0.000 0.000 2.051 331 E HA -0.147 4.203 4.350 0.000 0.000 0.192 331 E C 1.861 178.461 176.600 0.001 0.000 0.991 331 E CA 1.612 58.012 56.400 0.000 0.000 0.799 331 E CB -0.178 29.522 29.700 0.001 0.000 0.748 331 E HN 0.286 nan 8.360 nan 0.000 0.449 332 V N 0.870 120.784 119.914 0.001 0.000 2.282 332 V HA -0.275 3.845 4.120 0.000 0.000 0.249 332 V C 2.450 178.545 176.094 0.001 0.000 1.057 332 V CA 2.058 64.358 62.300 0.001 0.000 1.032 332 V CB -1.198 30.626 31.823 0.001 0.000 0.645 332 V HN 0.547 nan 8.190 nan 0.000 0.447 333 G N -0.778 108.023 108.800 0.000 0.000 2.422 333 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 333 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 333 G C 1.762 176.662 174.900 -0.000 0.000 1.146 333 G CA 0.887 45.987 45.100 -0.000 0.000 0.769 333 G HN 0.422 nan 8.290 nan 0.000 0.547 334 R N 0.363 120.863 120.500 -0.000 0.000 2.070 334 R HA 0.058 4.398 4.340 0.000 0.000 0.233 334 R C 3.087 179.389 176.300 0.002 0.000 1.137 334 R CA 1.300 57.400 56.100 0.000 0.000 0.945 334 R CB -0.455 29.845 30.300 0.000 0.000 0.845 334 R HN 0.313 nan 8.270 nan 0.000 0.430 335 A N 0.999 123.821 122.820 0.003 0.000 1.903 335 A HA -0.284 4.036 4.320 0.000 0.000 0.219 335 A C 2.354 179.942 177.584 0.007 0.000 1.191 335 A CA 2.218 54.258 52.037 0.005 0.000 0.638 335 A CB -1.107 17.896 19.000 0.005 0.000 0.823 335 A HN 0.484 nan 8.150 nan 0.000 0.451 336 A N -1.696 121.127 122.820 0.006 0.000 1.883 336 A HA -0.233 4.087 4.320 0.000 0.000 0.217 336 A C 2.173 179.762 177.584 0.007 0.000 1.186 336 A CA 1.843 53.884 52.037 0.007 0.000 0.624 336 A CB -0.558 18.445 19.000 0.004 0.000 0.822 336 A HN 0.542 nan 8.150 nan 0.000 0.444 337 Q N -1.036 118.766 119.800 0.004 0.000 2.030 337 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 337 Q C 2.167 178.171 176.000 0.006 0.000 0.986 337 Q CA 1.619 57.423 55.803 0.001 0.000 0.843 337 Q CB -0.626 28.110 28.738 -0.003 0.000 0.904 337 Q HN 0.573 nan 8.270 nan 0.000 0.420 338 L N 0.721 121.950 121.223 0.008 0.000 1.994 338 L HA -0.177 4.163 4.340 0.000 0.000 0.208 338 L C 2.264 179.147 176.870 0.022 0.000 1.071 338 L CA 1.431 56.279 54.840 0.014 0.000 0.745 338 L CB -1.194 40.872 42.059 0.011 0.000 0.892 338 L HN 0.217 nan 8.230 nan 0.000 0.431 339 L N 0.078 121.313 121.223 0.020 0.000 2.010 339 L HA -0.309 4.031 4.340 0.000 0.000 0.219 339 L C 2.356 179.249 176.870 0.038 0.000 1.077 339 L CA 2.430 57.285 54.840 0.025 0.000 0.773 339 L CB -1.254 40.817 42.059 0.020 0.000 0.892 339 L HN 0.548 nan 8.230 nan 0.000 0.436 340 D N -1.155 119.267 120.400 0.036 0.000 2.104 340 D HA -0.163 4.477 4.640 0.000 0.000 0.194 340 D C 2.151 178.501 176.300 0.083 0.000 0.994 340 D CA 1.739 55.770 54.000 0.051 0.000 0.830 340 D CB -0.135 40.681 40.800 0.026 0.000 0.959 340 D HN 0.225 nan 8.370 nan 0.000 0.452 341 V N 0.227 120.176 119.914 0.059 0.000 2.324 341 V HA -0.239 3.881 4.120 0.000 0.000 0.250 341 V C 2.749 178.914 176.094 0.119 0.000 1.060 341 V CA 1.946 64.296 62.300 0.083 0.000 1.042 341 V CB -0.771 31.076 31.823 0.042 0.000 0.650 341 V HN 0.177 nan 8.190 nan 0.000 0.450 342 S N -0.325 115.421 115.700 0.077 0.000 2.368 342 S HA -0.058 4.412 4.470 0.000 0.000 0.224 342 S C 1.877 176.519 174.600 0.070 0.000 1.029 342 S CA 1.347 59.586 58.200 0.065 0.000 0.988 342 S CB -0.311 62.913 63.200 0.039 0.000 0.838 342 S HN 0.476 nan 8.310 nan 0.000 0.462 343 L N -0.159 121.111 121.223 0.079 0.000 2.083 343 L HA -0.108 4.232 4.340 0.000 0.000 0.209 343 L C 2.202 179.130 176.870 0.097 0.000 1.083 343 L CA 1.301 56.184 54.840 0.072 0.000 0.752 343 L CB -0.531 41.570 42.059 0.069 0.000 0.899 343 L HN 0.309 nan 8.230 nan 0.000 0.433 344 F N 0.945 120.895 119.950 -0.000 0.000 2.171 344 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 344 F C 2.527 178.327 175.800 -0.000 0.000 1.090 344 F CA 1.609 59.609 58.000 -0.000 0.000 1.293 344 F CB -0.125 38.875 39.000 -0.000 0.000 1.013 344 F HN 0.058 nan 8.300 nan 0.000 0.486 345 E N 0.423 120.648 120.200 0.042 0.000 2.031 345 E HA -0.224 4.126 4.350 0.000 0.000 0.193 345 E C 2.351 178.884 176.600 -0.110 0.000 0.994 345 E CA 1.667 58.039 56.400 -0.047 0.000 0.800 345 E CB -0.379 29.349 29.700 0.046 0.000 0.752 345 E HN 0.465 nan 8.360 nan 0.000 0.447 346 L N 0.616 121.802 121.223 -0.061 0.000 2.127 346 L HA -0.195 4.145 4.340 0.000 0.000 0.211 346 L C 2.551 179.359 176.870 -0.103 0.000 1.089 346 L CA 0.983 55.785 54.840 -0.063 0.000 0.757 346 L CB -0.253 41.788 42.059 -0.029 0.000 0.899 346 L HN 0.078 nan 8.230 nan 0.000 0.434 347 S N -0.559 115.049 115.700 -0.152 0.000 2.382 347 S HA -0.137 4.333 4.470 0.000 0.000 0.228 347 S C 1.770 176.235 174.600 -0.225 0.000 1.027 347 S CA 1.029 59.121 58.200 -0.181 0.000 0.991 347 S CB -0.184 62.889 63.200 -0.211 0.000 0.823 347 S HN 0.457 nan 8.310 nan 0.000 0.469 348 E N 1.278 121.286 120.200 -0.321 0.000 2.106 348 E HA -0.068 4.282 4.350 0.000 0.000 0.192 348 E C 2.105 178.621 176.600 -0.141 0.000 0.984 348 E CA 0.467 56.716 56.400 -0.251 0.000 0.806 348 E CB -0.563 28.963 29.700 -0.290 0.000 0.750 348 E HN 0.375 nan 8.360 nan 0.000 0.458 349 L N 1.869 123.021 121.223 -0.118 0.000 1.989 349 L HA -0.140 4.200 4.340 0.000 0.000 0.211 349 L C 2.391 179.222 176.870 -0.065 0.000 1.071 349 L CA 1.804 56.600 54.840 -0.074 0.000 0.749 349 L CB -0.648 41.376 42.059 -0.059 0.000 0.890 349 L HN -0.048 nan 8.230 nan 0.000 0.431 350 R N -0.215 120.242 120.500 -0.071 0.000 2.112 350 R HA -0.231 4.109 4.340 0.000 0.000 0.242 350 R C 2.205 178.473 176.300 -0.053 0.000 1.137 350 R CA 2.297 58.363 56.100 -0.057 0.000 0.944 350 R CB -0.310 29.954 30.300 -0.060 0.000 0.857 350 R HN 0.585 nan 8.270 nan 0.000 0.435 351 E N -1.423 118.736 120.200 -0.068 0.000 2.204 351 E HA -0.124 4.226 4.350 0.000 0.000 0.195 351 E C 1.832 178.405 176.600 -0.045 0.000 0.990 351 E CA 0.880 57.246 56.400 -0.056 0.000 0.821 351 E CB -0.127 29.532 29.700 -0.068 0.000 0.750 351 E HN 0.530 nan 8.360 nan 0.000 0.477 352 G N 1.311 110.082 108.800 -0.049 0.000 2.434 352 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 352 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 352 G C 1.552 176.435 174.900 -0.029 0.000 1.202 352 G CA 0.433 45.511 45.100 -0.037 0.000 0.788 352 G HN 0.081 nan 8.290 nan 0.000 0.539 353 L N 0.875 122.080 121.223 -0.029 0.000 2.017 353 L HA -0.097 4.243 4.340 0.000 0.000 0.208 353 L C 3.465 180.323 176.870 -0.020 0.000 1.073 353 L CA 1.085 55.912 54.840 -0.023 0.000 0.745 353 L CB -0.621 41.424 42.059 -0.023 0.000 0.894 353 L HN 0.307 nan 8.230 nan 0.000 0.432 354 A N 0.219 123.025 122.820 -0.023 0.000 1.927 354 A HA -0.293 4.027 4.320 0.000 0.000 0.220 354 A C 2.399 179.973 177.584 -0.017 0.000 1.185 354 A CA 2.181 54.206 52.037 -0.020 0.000 0.639 354 A CB -0.609 18.378 19.000 -0.022 0.000 0.820 354 A HN 0.333 nan 8.150 nan 0.000 0.451 355 R N -1.591 118.898 120.500 -0.019 0.000 2.092 355 R HA -0.020 4.320 4.340 0.000 0.000 0.231 355 R C 2.062 178.354 176.300 -0.013 0.000 1.119 355 R CA 1.217 57.308 56.100 -0.015 0.000 0.970 355 R CB -0.341 29.949 30.300 -0.017 0.000 0.864 355 R HN 0.498 nan 8.270 nan 0.000 0.440 356 L N 0.161 121.376 121.223 -0.014 0.000 2.109 356 L HA -0.009 4.331 4.340 0.000 0.000 0.207 356 L C 2.096 178.960 176.870 -0.010 0.000 1.086 356 L CA 1.756 56.590 54.840 -0.011 0.000 0.760 356 L CB -0.538 41.514 42.059 -0.012 0.000 0.910 356 L HN 0.136 nan 8.230 nan 0.000 0.437 357 A N -0.175 122.639 122.820 -0.010 0.000 1.865 357 A HA -0.270 4.050 4.320 0.000 0.000 0.217 357 A C 2.085 179.664 177.584 -0.008 0.000 1.191 357 A CA 2.046 54.077 52.037 -0.009 0.000 0.623 357 A CB -0.765 18.229 19.000 -0.010 0.000 0.826 357 A HN 0.604 nan 8.150 nan 0.000 0.444 358 E N 0.625 120.820 120.200 -0.008 0.000 2.110 358 E HA 0.099 4.449 4.350 0.000 0.000 0.193 358 E C 1.147 177.743 176.600 -0.006 0.000 0.988 358 E CA 0.446 56.841 56.400 -0.007 0.000 0.804 358 E CB -0.528 29.168 29.700 -0.007 0.000 0.745 358 E HN 0.570 nan 8.360 nan 0.000 0.458 359 A N 1.224 124.040 122.820 -0.007 0.000 2.532 359 A HA 0.155 4.475 4.320 0.000 0.000 0.269 359 A C 1.114 178.695 177.584 -0.005 0.000 1.079 359 A CA 0.752 52.785 52.037 -0.006 0.000 0.800 359 A CB -0.239 18.757 19.000 -0.007 0.000 1.000 359 A HN 0.345 nan 8.150 nan 0.000 0.522 360 A N 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