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_B DATA FIRST_RESID 292 DATA SEQUENCE ETQQKVQDLE TRNAELEHQL RAXERSLEEA RAERERARAE VGRAAQLLDV DATA SEQUENCE SLFELSELRE GLARLAEAAP 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 292 E HA 0.000 nan 4.350 nan 0.000 0.000 292 E C 0.000 176.600 176.600 0.001 0.000 0.000 292 E CA 0.000 56.400 56.400 0.000 0.000 0.000 292 E CB 0.000 29.700 29.700 0.000 0.000 0.000 293 T N 0.082 114.636 114.554 0.000 0.000 3.286 293 T HA 0.029 4.379 4.350 0.000 0.000 0.237 293 T C 1.368 176.069 174.700 0.000 0.000 0.969 293 T CA 1.015 63.115 62.100 0.000 0.000 1.298 293 T CB -0.159 68.709 68.868 0.000 0.000 1.053 293 T HN 0.122 nan 8.240 nan 0.000 0.402 294 Q N 1.317 121.118 119.800 0.000 0.000 2.421 294 Q HA -0.220 4.120 4.340 0.000 0.000 0.215 294 Q C 1.916 177.916 176.000 0.000 0.000 0.994 294 Q CA 1.582 57.386 55.803 0.000 0.000 0.909 294 Q CB -0.236 28.502 28.738 -0.000 0.000 0.920 294 Q HN 0.400 nan 8.270 nan 0.000 0.451 295 Q N -0.607 119.194 119.800 0.000 0.000 2.390 295 Q HA 0.043 4.383 4.340 0.000 0.000 0.216 295 Q C 1.189 177.189 176.000 0.001 0.000 0.916 295 Q CA 0.473 56.276 55.803 0.000 0.000 0.911 295 Q CB 0.324 29.062 28.738 0.000 0.000 1.035 295 Q HN -0.041 nan 8.270 nan 0.000 0.541 296 K N -0.068 120.332 120.400 0.001 0.000 2.103 296 K HA -0.072 4.248 4.320 0.000 0.000 0.207 296 K C 1.911 178.512 176.600 0.001 0.000 1.048 296 K CA 1.078 57.365 56.287 0.001 0.000 0.930 296 K CB -0.708 31.793 32.500 0.001 0.000 0.716 296 K HN 0.146 nan 8.250 nan 0.000 0.444 297 V N 1.763 121.677 119.914 0.001 0.000 2.358 297 V HA -0.226 3.894 4.120 0.000 0.000 0.246 297 V C 2.425 178.519 176.094 0.001 0.000 1.047 297 V CA 1.504 63.805 62.300 0.001 0.000 1.035 297 V CB -0.345 31.478 31.823 0.001 0.000 0.658 297 V HN 0.318 nan 8.190 nan 0.000 0.452 298 Q N -0.187 119.613 119.800 0.000 0.000 2.061 298 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 298 Q C 2.085 178.086 176.000 0.000 0.000 0.984 298 Q CA 1.937 57.740 55.803 -0.000 0.000 0.846 298 Q CB -0.810 27.927 28.738 -0.001 0.000 0.902 298 Q HN 0.703 nan 8.270 nan 0.000 0.421 299 D N 0.877 121.278 120.400 0.001 0.000 2.108 299 D HA -0.171 4.469 4.640 0.000 0.000 0.190 299 D C 2.049 178.350 176.300 0.002 0.000 0.995 299 D CA 1.313 55.314 54.000 0.002 0.000 0.834 299 D CB -0.254 40.547 40.800 0.002 0.000 0.967 299 D HN 0.217 nan 8.370 nan 0.000 0.446 300 L N -0.043 121.182 121.223 0.003 0.000 2.093 300 L HA -0.095 4.245 4.340 0.000 0.000 0.208 300 L C 2.610 179.482 176.870 0.004 0.000 1.085 300 L CA 0.972 55.814 54.840 0.004 0.000 0.755 300 L CB -0.578 41.483 42.059 0.004 0.000 0.904 300 L HN 0.071 nan 8.230 nan 0.000 0.435 301 E N 0.022 120.223 120.200 0.002 0.000 2.169 301 E HA -0.248 4.102 4.350 0.000 0.000 0.202 301 E C 2.021 178.622 176.600 0.001 0.000 1.016 301 E CA 2.376 58.777 56.400 0.001 0.000 0.817 301 E CB -0.075 29.625 29.700 -0.001 0.000 0.736 301 E HN 0.649 nan 8.360 nan 0.000 0.462 302 T N -1.475 113.080 114.554 0.001 0.000 2.904 302 T HA 0.012 4.362 4.350 0.000 0.000 0.243 302 T C 1.839 176.543 174.700 0.007 0.000 1.024 302 T CA 0.553 62.654 62.100 0.002 0.000 1.158 302 T CB -0.382 68.486 68.868 -0.000 0.000 0.867 302 T HN -0.007 nan 8.240 nan 0.000 0.429 303 R N 1.812 122.317 120.500 0.007 0.000 2.134 303 R HA -0.197 4.143 4.340 0.000 0.000 0.248 303 R C 2.194 178.503 176.300 0.014 0.000 1.143 303 R CA 2.145 58.251 56.100 0.011 0.000 0.957 303 R CB -0.537 29.768 30.300 0.008 0.000 0.867 303 R HN 0.335 nan 8.270 nan 0.000 0.441 304 N N 0.233 118.940 118.700 0.012 0.000 2.022 304 N HA -0.142 4.598 4.740 0.000 0.000 0.194 304 N C 1.602 177.124 175.510 0.020 0.000 1.057 304 N CA 1.893 54.951 53.050 0.014 0.000 0.849 304 N CB -0.864 37.629 38.487 0.010 0.000 1.044 304 N HN 0.375 nan 8.380 nan 0.000 0.424 305 A N 0.451 123.280 122.820 0.016 0.000 2.148 305 A HA -0.233 4.088 4.320 0.000 0.000 0.222 305 A C 2.081 179.684 177.584 0.030 0.000 1.161 305 A CA 2.038 54.086 52.037 0.017 0.000 0.662 305 A CB -0.477 18.526 19.000 0.004 0.000 0.799 305 A HN 0.460 nan 8.150 nan 0.000 0.466 306 E N -0.041 120.180 120.200 0.035 0.000 2.035 306 E HA 0.015 4.365 4.350 0.000 0.000 0.191 306 E C 1.651 178.299 176.600 0.080 0.000 0.966 306 E CA 0.837 57.272 56.400 0.057 0.000 0.823 306 E CB -0.783 28.941 29.700 0.039 0.000 0.791 306 E HN 0.407 nan 8.360 nan 0.000 0.459 307 L N 1.145 122.397 121.223 0.048 0.000 2.230 307 L HA -0.260 4.080 4.340 0.000 0.000 0.217 307 L C 2.388 179.281 176.870 0.039 0.000 1.090 307 L CA 1.652 56.514 54.840 0.036 0.000 0.771 307 L CB -0.411 41.661 42.059 0.022 0.000 0.892 307 L HN 0.266 nan 8.230 nan 0.000 0.438 308 E N -1.093 119.139 120.200 0.054 0.000 2.046 308 E HA -0.244 4.106 4.350 0.000 0.000 0.190 308 E C 2.009 178.657 176.600 0.079 0.000 0.982 308 E CA 1.392 57.824 56.400 0.054 0.000 0.800 308 E CB -0.270 29.460 29.700 0.051 0.000 0.756 308 E HN 0.598 nan 8.360 nan 0.000 0.449 309 H N 1.181 120.251 119.070 0.000 0.000 2.357 309 H HA -0.024 4.532 4.556 0.000 0.000 0.301 309 H C 1.760 177.088 175.328 0.000 0.000 1.082 309 H CA 1.740 57.788 56.048 0.000 0.000 1.342 309 H CB -0.000 29.762 29.762 0.000 0.000 1.389 309 H HN 0.027 nan 8.280 nan 0.000 0.511 310 Q N -0.096 119.681 119.800 -0.039 0.000 2.452 310 Q HA 0.001 4.341 4.340 0.000 0.000 0.214 310 Q C 0.846 176.802 176.000 -0.073 0.000 0.966 310 Q CA 0.132 55.878 55.803 -0.095 0.000 0.964 310 Q CB 0.025 28.756 28.738 -0.012 0.000 0.992 310 Q HN 0.534 nan 8.270 nan 0.000 0.517 311 L N -1.626 119.557 121.223 -0.067 0.000 2.658 311 L HA 0.183 4.523 4.340 0.000 0.000 0.222 311 L C 1.547 178.389 176.870 -0.047 0.000 1.033 311 L CA 0.502 55.319 54.840 -0.039 0.000 0.949 311 L CB -0.184 41.867 42.059 -0.013 0.000 1.698 311 L HN 0.097 nan 8.230 nan 0.000 0.498 312 R N 1.270 121.742 120.500 -0.047 0.000 2.120 312 R HA 0.055 4.395 4.340 0.000 0.000 0.234 312 R C 1.388 177.640 176.300 -0.080 0.000 1.123 312 R CA 0.848 56.923 56.100 -0.041 0.000 0.975 312 R CB -0.271 30.027 30.300 -0.004 0.000 0.866 312 R HN 0.461 nan 8.270 nan 0.000 0.446 316 R N 0.822 121.305 120.500 -0.029 0.000 2.075 316 R HA -0.043 4.297 4.340 0.000 0.000 0.232 316 R C 2.299 178.586 176.300 -0.022 0.000 1.126 316 R CA 1.834 57.919 56.100 -0.024 0.000 0.963 316 R CB -0.113 30.171 30.300 -0.027 0.000 0.858 316 R HN 0.160 nan 8.270 nan 0.000 0.435 317 S N 0.093 115.776 115.700 -0.028 0.000 2.555 317 S HA -0.065 4.405 4.470 0.000 0.000 0.230 317 S C 1.661 176.250 174.600 -0.017 0.000 0.978 317 S CA 0.504 58.690 58.200 -0.023 0.000 0.934 317 S CB 0.127 63.311 63.200 -0.027 0.000 0.766 317 S HN 0.256 nan 8.310 nan 0.000 0.533 318 L N 0.699 121.912 121.223 -0.016 0.000 2.425 318 L HA 0.466 4.807 4.340 0.000 0.000 0.215 318 L C 2.126 178.990 176.870 -0.010 0.000 1.065 318 L CA 1.106 55.938 54.840 -0.013 0.000 0.842 318 L CB -0.290 41.761 42.059 -0.013 0.000 1.033 318 L HN 0.131 nan 8.230 nan 0.000 0.474 319 E N -0.102 120.092 120.200 -0.010 0.000 2.077 319 E HA -0.248 4.102 4.350 0.000 0.000 0.193 319 E C 1.952 178.547 176.600 -0.007 0.000 0.989 319 E CA 1.533 57.928 56.400 -0.008 0.000 0.800 319 E CB 0.050 29.745 29.700 -0.007 0.000 0.746 319 E HN 0.515 nan 8.360 nan 0.000 0.452 320 E N 0.045 120.240 120.200 -0.008 0.000 2.038 320 E HA -0.239 4.111 4.350 0.000 0.000 0.195 320 E C 1.978 178.575 176.600 -0.006 0.000 1.000 320 E CA 1.184 57.580 56.400 -0.007 0.000 0.803 320 E CB -0.127 29.568 29.700 -0.008 0.000 0.750 320 E HN 0.288 nan 8.360 nan 0.000 0.448 321 A N 1.061 123.877 122.820 -0.007 0.000 1.917 321 A HA -0.263 4.057 4.320 0.000 0.000 0.219 321 A C 2.067 179.648 177.584 -0.005 0.000 1.182 321 A CA 1.753 53.786 52.037 -0.006 0.000 0.633 321 A CB -0.517 18.479 19.000 -0.007 0.000 0.819 321 A HN 0.136 nan 8.150 nan 0.000 0.448 322 R N -0.902 119.595 120.500 -0.005 0.000 2.092 322 R HA -0.024 4.316 4.340 0.000 0.000 0.231 322 R C 2.436 178.734 176.300 -0.003 0.000 1.119 322 R CA 1.117 57.215 56.100 -0.004 0.000 0.970 322 R CB -0.435 29.863 30.300 -0.004 0.000 0.864 322 R HN 0.529 nan 8.270 nan 0.000 0.440 323 A N 1.034 123.852 122.820 -0.003 0.000 1.968 323 A HA -0.126 4.194 4.320 0.000 0.000 0.217 323 A C 1.976 179.558 177.584 -0.002 0.000 1.169 323 A CA 0.951 52.986 52.037 -0.003 0.000 0.638 323 A CB -0.145 18.853 19.000 -0.003 0.000 0.812 323 A HN 0.169 nan 8.150 nan 0.000 0.446 324 E N -0.228 119.970 120.200 -0.003 0.000 2.046 324 E HA -0.172 4.178 4.350 0.000 0.000 0.190 324 E C 2.253 178.852 176.600 -0.002 0.000 0.982 324 E CA 0.900 57.299 56.400 -0.002 0.000 0.800 324 E CB -0.233 29.465 29.700 -0.003 0.000 0.756 324 E HN 0.618 nan 8.360 nan 0.000 0.449 325 R N 1.060 121.559 120.500 -0.002 0.000 2.103 325 R HA -0.209 4.131 4.340 0.000 0.000 0.242 325 R C 2.304 178.603 176.300 -0.001 0.000 1.142 325 R CA 2.164 58.263 56.100 -0.002 0.000 0.960 325 R CB -0.148 30.151 30.300 -0.002 0.000 0.858 325 R HN 0.241 nan 8.270 nan 0.000 0.439 326 E N -0.259 119.940 120.200 -0.002 0.000 2.112 326 E HA -0.225 4.125 4.350 0.000 0.000 0.190 326 E C 2.113 178.712 176.600 -0.001 0.000 0.979 326 E CA 0.715 57.114 56.400 -0.001 0.000 0.814 326 E CB -0.283 29.416 29.700 -0.002 0.000 0.762 326 E HN 0.296 nan 8.360 nan 0.000 0.460 327 R N 0.852 121.351 120.500 -0.001 0.000 2.073 327 R HA -0.092 4.248 4.340 0.000 0.000 0.234 327 R C 2.361 178.661 176.300 -0.001 0.000 1.134 327 R CA 1.514 57.614 56.100 -0.001 0.000 0.952 327 R CB -0.446 29.853 30.300 -0.001 0.000 0.850 327 R HN 0.261 nan 8.270 nan 0.000 0.433 328 A N 1.139 123.959 122.820 -0.001 0.000 1.933 328 A HA -0.125 4.195 4.320 0.000 0.000 0.218 328 A C 2.046 179.630 177.584 -0.000 0.000 1.175 328 A CA 1.191 53.228 52.037 -0.000 0.000 0.628 328 A CB -0.352 18.648 19.000 -0.001 0.000 0.814 328 A HN 0.233 nan 8.150 nan 0.000 0.444 329 R N -0.267 120.233 120.500 -0.000 0.000 2.148 329 R HA 0.100 4.440 4.340 0.000 0.000 0.223 329 R C 2.243 178.543 176.300 0.000 0.000 1.088 329 R CA 1.190 57.290 56.100 0.000 0.000 0.985 329 R CB -1.350 28.950 30.300 -0.000 0.000 0.880 329 R HN 0.529 nan 8.270 nan 0.000 0.451 330 A N 0.969 123.789 122.820 -0.000 0.000 1.898 330 A HA -0.164 4.156 4.320 0.000 0.000 0.216 330 A C 2.146 179.730 177.584 0.000 0.000 1.181 330 A CA 1.453 53.490 52.037 -0.000 0.000 0.620 330 A CB -0.331 18.668 19.000 -0.001 0.000 0.819 330 A HN 0.401 nan 8.150 nan 0.000 0.442 331 E N -0.139 120.061 120.200 0.000 0.000 2.077 331 E HA -0.137 4.213 4.350 0.000 0.000 0.193 331 E C 1.823 178.424 176.600 0.001 0.000 0.989 331 E CA 1.460 57.861 56.400 0.001 0.000 0.800 331 E CB -0.175 29.526 29.700 0.001 0.000 0.746 331 E HN 0.265 nan 8.360 nan 0.000 0.452 332 V N 0.752 120.667 119.914 0.001 0.000 2.287 332 V HA -0.244 3.876 4.120 0.000 0.000 0.248 332 V C 2.412 178.507 176.094 0.002 0.000 1.053 332 V CA 2.062 64.363 62.300 0.002 0.000 1.027 332 V CB -1.023 30.801 31.823 0.002 0.000 0.646 332 V HN 0.571 nan 8.190 nan 0.000 0.447 333 G N -0.799 108.002 108.800 0.002 0.000 2.432 333 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 333 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 333 G C 1.757 176.658 174.900 0.002 0.000 1.135 333 G CA 0.723 45.825 45.100 0.002 0.000 0.767 333 G HN 0.428 nan 8.290 nan 0.000 0.550 334 R N 0.321 120.822 120.500 0.001 0.000 2.075 334 R HA 0.054 4.394 4.340 0.000 0.000 0.232 334 R C 3.070 179.372 176.300 0.003 0.000 1.126 334 R CA 1.108 57.209 56.100 0.001 0.000 0.963 334 R CB -0.349 29.951 30.300 0.001 0.000 0.858 334 R HN 0.336 nan 8.270 nan 0.000 0.435 335 A N 1.186 124.008 122.820 0.004 0.000 1.883 335 A HA -0.202 4.118 4.320 0.000 0.000 0.217 335 A C 2.358 179.946 177.584 0.007 0.000 1.186 335 A CA 1.928 53.968 52.037 0.005 0.000 0.624 335 A CB -0.795 18.208 19.000 0.005 0.000 0.822 335 A HN 0.433 nan 8.150 nan 0.000 0.444 336 A N -1.042 121.782 122.820 0.007 0.000 1.877 336 A HA -0.235 4.085 4.320 0.000 0.000 0.216 336 A C 2.216 179.806 177.584 0.010 0.000 1.186 336 A CA 1.969 54.012 52.037 0.009 0.000 0.620 336 A CB -0.629 18.375 19.000 0.007 0.000 0.822 336 A HN 0.664 nan 8.150 nan 0.000 0.443 337 Q N -0.620 119.184 119.800 0.007 0.000 2.020 337 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 337 Q C 2.080 178.084 176.000 0.007 0.000 0.982 337 Q CA 1.469 57.275 55.803 0.005 0.000 0.838 337 Q CB -0.270 28.469 28.738 0.001 0.000 0.899 337 Q HN 0.670 nan 8.270 nan 0.000 0.423 338 L N 0.264 121.491 121.223 0.007 0.000 2.010 338 L HA -0.271 4.069 4.340 0.000 0.000 0.219 338 L C 2.312 179.192 176.870 0.017 0.000 1.077 338 L CA 1.496 56.342 54.840 0.009 0.000 0.773 338 L CB -0.394 41.670 42.059 0.008 0.000 0.892 338 L HN 0.397 nan 8.230 nan 0.000 0.436 339 L N 0.316 121.550 121.223 0.018 0.000 2.046 339 L HA -0.271 4.069 4.340 0.000 0.000 0.208 339 L C 2.188 179.078 176.870 0.035 0.000 1.077 339 L CA 2.166 57.020 54.840 0.024 0.000 0.747 339 L CB -0.935 41.135 42.059 0.018 0.000 0.896 339 L HN 0.400 nan 8.230 nan 0.000 0.432 340 D N -0.919 119.500 120.400 0.032 0.000 2.103 340 D HA -0.198 4.442 4.640 0.000 0.000 0.190 340 D C 2.167 178.507 176.300 0.067 0.000 0.997 340 D CA 2.022 56.049 54.000 0.044 0.000 0.833 340 D CB -0.194 40.623 40.800 0.029 0.000 0.961 340 D HN 0.173 nan 8.370 nan 0.000 0.447 341 V N 0.185 120.124 119.914 0.042 0.000 2.287 341 V HA -0.235 3.885 4.120 0.000 0.000 0.248 341 V C 2.672 178.817 176.094 0.086 0.000 1.053 341 V CA 2.109 64.433 62.300 0.040 0.000 1.027 341 V CB -0.722 31.103 31.823 0.002 0.000 0.646 341 V HN 0.184 nan 8.190 nan 0.000 0.447 342 S N -0.375 115.364 115.700 0.065 0.000 2.447 342 S HA 0.001 4.471 4.470 0.000 0.000 0.233 342 S C 1.853 176.502 174.600 0.083 0.000 1.006 342 S CA 1.008 59.250 58.200 0.070 0.000 0.957 342 S CB -0.276 62.949 63.200 0.042 0.000 0.773 342 S HN 0.444 nan 8.310 nan 0.000 0.507 343 L N -0.008 121.266 121.223 0.085 0.000 2.046 343 L HA -0.097 4.243 4.340 0.000 0.000 0.208 343 L C 2.172 179.096 176.870 0.090 0.000 1.077 343 L CA 1.395 56.279 54.840 0.072 0.000 0.747 343 L CB -0.478 41.617 42.059 0.059 0.000 0.896 343 L HN 0.322 nan 8.230 nan 0.000 0.432 344 F N 1.183 121.133 119.950 -0.000 0.000 2.126 344 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 344 F C 2.432 178.232 175.800 -0.000 0.000 1.096 344 F CA 1.752 59.752 58.000 -0.000 0.000 1.255 344 F CB -0.020 38.979 39.000 -0.000 0.000 0.997 344 F HN 0.090 nan 8.300 nan 0.000 0.479 345 E N 0.592 120.970 120.200 0.297 0.000 2.110 345 E HA -0.216 4.134 4.350 0.000 0.000 0.193 345 E C 2.328 178.947 176.600 0.032 0.000 0.988 345 E CA 1.413 57.917 56.400 0.174 0.000 0.804 345 E CB -0.443 29.348 29.700 0.151 0.000 0.745 345 E HN 0.486 nan 8.360 nan 0.000 0.458 346 L N 1.182 122.416 121.223 0.019 0.000 2.042 346 L HA -0.199 4.141 4.340 0.000 0.000 0.210 346 L C 2.538 179.370 176.870 -0.063 0.000 1.076 346 L CA 1.059 55.890 54.840 -0.015 0.000 0.749 346 L CB -0.321 41.737 42.059 -0.002 0.000 0.893 346 L HN 0.080 nan 8.230 nan 0.000 0.432 347 S N -0.504 115.124 115.700 -0.120 0.000 2.383 347 S HA -0.234 4.236 4.470 0.000 0.000 0.229 347 S C 1.794 176.277 174.600 -0.194 0.000 1.030 347 S CA 1.422 59.516 58.200 -0.178 0.000 1.002 347 S CB -0.248 62.788 63.200 -0.275 0.000 0.829 347 S HN 0.461 nan 8.310 nan 0.000 0.467 348 E N 0.748 120.810 120.200 -0.230 0.000 2.072 348 E HA -0.062 4.288 4.350 0.000 0.000 0.191 348 E C 2.085 178.637 176.600 -0.081 0.000 0.985 348 E CA 0.659 56.962 56.400 -0.162 0.000 0.801 348 E CB -0.235 29.386 29.700 -0.131 0.000 0.750 348 E HN 0.329 nan 8.360 nan 0.000 0.452 349 L N 1.095 122.284 121.223 -0.056 0.000 2.013 349 L HA -0.254 4.086 4.340 0.000 0.000 0.212 349 L C 2.578 179.425 176.870 -0.038 0.000 1.073 349 L CA 1.450 56.271 54.840 -0.031 0.000 0.753 349 L CB -0.127 41.920 42.059 -0.020 0.000 0.890 349 L HN 0.042 nan 8.230 nan 0.000 0.432 350 R N 0.229 120.698 120.500 -0.051 0.000 2.082 350 R HA -0.215 4.125 4.340 0.000 0.000 0.234 350 R C 2.118 178.390 176.300 -0.046 0.000 1.136 350 R CA 2.356 58.428 56.100 -0.047 0.000 0.935 350 R CB -0.581 29.685 30.300 -0.056 0.000 0.842 350 R HN 0.548 nan 8.270 nan 0.000 0.430 351 E N -1.105 119.058 120.200 -0.062 0.000 2.118 351 E HA -0.154 4.196 4.350 0.000 0.000 0.195 351 E C 1.886 178.463 176.600 -0.038 0.000 0.992 351 E CA 1.079 57.447 56.400 -0.055 0.000 0.804 351 E CB -0.330 29.327 29.700 -0.072 0.000 0.741 351 E HN 0.555 nan 8.360 nan 0.000 0.458 352 G N 1.774 110.552 108.800 -0.036 0.000 2.545 352 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 352 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 352 G C 1.554 176.442 174.900 -0.019 0.000 1.218 352 G CA 0.878 45.964 45.100 -0.023 0.000 0.787 352 G HN 0.111 nan 8.290 nan 0.000 0.571 353 L N 0.759 121.970 121.223 -0.020 0.000 2.013 353 L HA -0.204 4.136 4.340 0.000 0.000 0.212 353 L C 3.483 180.343 176.870 -0.016 0.000 1.073 353 L CA 1.357 56.187 54.840 -0.016 0.000 0.753 353 L CB -0.567 41.482 42.059 -0.016 0.000 0.890 353 L HN 0.357 nan 8.230 nan 0.000 0.432 354 A N -0.140 122.668 122.820 -0.020 0.000 1.908 354 A HA -0.236 4.084 4.320 0.000 0.000 0.218 354 A C 2.363 179.938 177.584 -0.016 0.000 1.181 354 A CA 1.694 53.720 52.037 -0.019 0.000 0.627 354 A CB -0.516 18.471 19.000 -0.023 0.000 0.818 354 A HN 0.326 nan 8.150 nan 0.000 0.445 355 R N -0.366 120.124 120.500 -0.016 0.000 2.080 355 R HA -0.120 4.220 4.340 0.000 0.000 0.236 355 R C 2.048 178.343 176.300 -0.010 0.000 1.137 355 R CA 1.738 57.830 56.100 -0.013 0.000 0.943 355 R CB -0.606 29.686 30.300 -0.012 0.000 0.846 355 R HN 0.720 nan 8.270 nan 0.000 0.431 356 L N -1.993 119.225 121.223 -0.009 0.000 2.645 356 L HA 0.327 4.667 4.340 0.000 0.000 0.235 356 L C 1.603 178.469 176.870 -0.007 0.000 1.150 356 L CA 0.467 55.302 54.840 -0.007 0.000 0.911 356 L CB 0.096 42.152 42.059 -0.006 0.000 1.077 356 L HN 0.013 nan 8.230 nan 0.000 0.438 357 A N 0.639 123.455 122.820 -0.008 0.000 1.911 357 A HA 0.009 4.329 4.320 0.000 0.000 0.212 357 A C 2.042 179.621 177.584 -0.007 0.000 1.189 357 A CA 0.724 52.757 52.037 -0.007 0.000 0.639 357 A CB -0.186 18.809 19.000 -0.009 0.000 0.839 357 A HN 0.524 nan 8.150 nan 0.000 0.449 358 E N 0.384 120.579 120.200 -0.008 0.000 2.418 358 E HA 0.100 4.450 4.350 0.000 0.000 0.197 358 E C 1.283 177.880 176.600 -0.006 0.000 1.026 358 E CA 0.367 56.763 56.400 -0.007 0.000 0.862 358 E CB -0.181 29.514 29.700 -0.008 0.000 0.799 358 E HN 0.541 nan 8.360 nan 0.000 0.518 359 A N 1.262 124.078 122.820 -0.005 0.000 2.004 359 A HA 0.086 4.406 4.320 0.000 0.000 0.212 359 A C 1.929 179.511 177.584 -0.004 0.000 1.442 359 A CA 0.704 52.739 52.037 -0.004 0.000 1.450 359 A CB -1.002 17.996 19.000 -0.004 0.000 0.749 359 A HN 0.308 nan 8.150 nan 0.000 0.591 360 A N 1.330 124.147 122.820 -0.004 0.000 1.944 360 A HA -0.147 4.173 4.320 0.000 0.000 0.222 360 A C 0.362 177.945 177.584 -0.002 0.000 1.237 360 A CA 1.721 53.757 52.037 -0.003 0.000 0.668 360 A CB -1.845 17.153 19.000 -0.003 0.000 0.830 360 A HN 0.689 nan 8.150 nan 0.000 0.471 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 361 P CB 0.000 31.699 31.700 -0.002 0.000 0.726