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_A 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 -0.000 0.000 0.000 292 E CA 0.000 56.400 56.400 -0.001 0.000 0.000 292 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 293 T N -1.067 113.487 114.554 -0.000 0.000 3.313 293 T HA 0.329 4.679 4.350 0.000 0.000 0.263 293 T C 0.579 175.279 174.700 -0.000 0.000 0.983 293 T CA -0.266 61.834 62.100 -0.000 0.000 0.963 293 T CB 0.418 69.286 68.868 0.000 0.000 1.141 293 T HN 0.016 nan 8.240 nan 0.000 0.526 294 Q N -0.136 119.664 119.800 -0.000 0.000 2.189 294 Q HA 0.191 4.531 4.340 0.000 0.000 0.223 294 Q C 1.440 177.440 176.000 -0.000 0.000 0.828 294 Q CA 0.215 56.018 55.803 -0.000 0.000 0.967 294 Q CB 0.708 29.446 28.738 -0.000 0.000 1.139 294 Q HN 0.534 nan 8.270 nan 0.000 0.497 295 Q N 1.201 121.001 119.800 -0.001 0.000 2.063 295 Q HA 0.017 4.357 4.340 0.000 0.000 0.194 295 Q C 1.707 177.706 176.000 -0.001 0.000 0.974 295 Q CA 1.625 57.428 55.803 -0.001 0.000 0.827 295 Q CB -0.001 28.737 28.738 -0.001 0.000 0.902 295 Q HN 0.104 nan 8.270 nan 0.000 0.462 296 K N -0.585 119.815 120.400 -0.000 0.000 2.081 296 K HA -0.273 4.047 4.320 0.000 0.000 0.222 296 K C 1.885 178.485 176.600 0.000 0.000 1.055 296 K CA 2.318 58.605 56.287 0.000 0.000 0.954 296 K CB -0.744 31.756 32.500 0.000 0.000 0.732 296 K HN 0.147 nan 8.250 nan 0.000 0.458 297 V N 0.746 120.660 119.914 0.000 0.000 2.219 297 V HA -0.353 3.767 4.120 0.000 0.000 0.248 297 V C 2.466 178.560 176.094 0.000 0.000 1.053 297 V CA 2.141 64.441 62.300 0.001 0.000 1.009 297 V CB -0.536 31.287 31.823 0.001 0.000 0.636 297 V HN 0.507 nan 8.190 nan 0.000 0.445 298 Q N -0.462 119.337 119.800 -0.000 0.000 2.142 298 Q HA -0.297 4.043 4.340 0.000 0.000 0.213 298 Q C 1.985 177.984 176.000 -0.001 0.000 1.004 298 Q CA 2.404 58.206 55.803 -0.001 0.000 0.883 298 Q CB -0.830 27.907 28.738 -0.002 0.000 0.939 298 Q HN 0.688 nan 8.270 nan 0.000 0.413 299 D N -0.379 120.020 120.400 -0.001 0.000 2.144 299 D HA -0.068 4.572 4.640 0.000 0.000 0.200 299 D C 2.121 178.421 176.300 0.000 0.000 0.978 299 D CA 0.687 54.686 54.000 -0.001 0.000 0.833 299 D CB -0.122 40.678 40.800 -0.000 0.000 0.961 299 D HN 0.257 nan 8.370 nan 0.000 0.470 300 L N 0.742 121.966 121.223 0.001 0.000 2.131 300 L HA -0.030 4.310 4.340 0.000 0.000 0.206 300 L C 1.991 178.863 176.870 0.003 0.000 1.087 300 L CA 0.663 55.505 54.840 0.003 0.000 0.767 300 L CB -0.331 41.729 42.059 0.003 0.000 0.917 300 L HN -0.127 nan 8.230 nan 0.000 0.441 301 E N 0.095 120.297 120.200 0.002 0.000 2.455 301 E HA -0.124 4.226 4.350 0.000 0.000 0.202 301 E C 1.728 178.330 176.600 0.003 0.000 1.045 301 E CA 1.127 57.529 56.400 0.003 0.000 0.872 301 E CB -0.112 29.589 29.700 0.001 0.000 0.792 301 E HN 0.510 nan 8.360 nan 0.000 0.542 302 T N -0.510 114.045 114.554 0.001 0.000 3.056 302 T HA 0.027 4.377 4.350 0.000 0.000 0.243 302 T C 1.743 176.444 174.700 0.003 0.000 0.995 302 T CA 0.003 62.102 62.100 -0.001 0.000 1.091 302 T CB 0.213 69.077 68.868 -0.005 0.000 0.990 302 T HN -0.056 nan 8.240 nan 0.000 0.464 303 R N 2.918 123.421 120.500 0.004 0.000 2.103 303 R HA -0.083 4.258 4.340 0.000 0.000 0.234 303 R C 2.066 178.374 176.300 0.013 0.000 1.132 303 R CA 1.786 57.891 56.100 0.008 0.000 0.925 303 R CB -1.374 28.930 30.300 0.007 0.000 0.842 303 R HN 0.352 nan 8.270 nan 0.000 0.430 304 N N -0.254 118.453 118.700 0.012 0.000 2.122 304 N HA -0.311 4.429 4.740 0.000 0.000 0.190 304 N C 1.506 177.031 175.510 0.024 0.000 0.966 304 N CA 2.998 56.057 53.050 0.016 0.000 0.891 304 N CB -0.534 37.960 38.487 0.012 0.000 1.065 304 N HN 0.393 nan 8.380 nan 0.000 0.704 305 A N 1.122 123.955 122.820 0.022 0.000 2.009 305 A HA -0.253 4.067 4.320 0.000 0.000 0.222 305 A C 2.033 179.652 177.584 0.058 0.000 1.175 305 A CA 2.358 54.414 52.037 0.032 0.000 0.651 305 A CB -0.726 18.283 19.000 0.015 0.000 0.815 305 A HN 0.830 nan 8.150 nan 0.000 0.459 306 E N -0.446 119.781 120.200 0.045 0.000 2.102 306 E HA -0.036 4.314 4.350 0.000 0.000 0.190 306 E C 1.970 178.619 176.600 0.083 0.000 0.971 306 E CA 0.655 57.093 56.400 0.064 0.000 0.821 306 E CB -0.518 29.197 29.700 0.024 0.000 0.777 306 E HN 0.528 nan 8.360 nan 0.000 0.460 307 L N 0.996 122.248 121.223 0.050 0.000 2.129 307 L HA -0.189 4.151 4.340 0.000 0.000 0.212 307 L C 2.568 179.462 176.870 0.041 0.000 1.087 307 L CA 1.664 56.527 54.840 0.038 0.000 0.757 307 L CB -0.275 41.798 42.059 0.024 0.000 0.896 307 L HN 0.274 nan 8.230 nan 0.000 0.434 308 E N -1.598 118.633 120.200 0.051 0.000 2.170 308 E HA -0.191 4.159 4.350 0.000 0.000 0.191 308 E C 2.027 178.661 176.600 0.057 0.000 0.981 308 E CA 0.272 56.698 56.400 0.043 0.000 0.830 308 E CB 0.024 29.747 29.700 0.038 0.000 0.775 308 E HN 0.500 nan 8.360 nan 0.000 0.470 309 H N 0.943 120.013 119.070 0.000 0.000 2.387 309 H HA -0.089 4.467 4.556 0.000 0.000 0.299 309 H C 1.865 177.193 175.328 0.000 0.000 1.090 309 H CA 1.458 57.506 56.048 0.000 0.000 1.332 309 H CB 0.481 30.243 29.762 0.000 0.000 1.386 309 H HN 0.205 nan 8.280 nan 0.000 0.516 310 Q N 0.110 119.932 119.800 0.037 0.000 1.994 310 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 310 Q C 2.719 178.690 176.000 -0.047 0.000 0.976 310 Q CA 0.985 56.785 55.803 -0.006 0.000 0.828 310 Q CB 0.065 28.825 28.738 0.037 0.000 0.894 310 Q HN 0.293 nan 8.270 nan 0.000 0.432 311 L N 0.752 121.960 121.223 -0.024 0.000 2.010 311 L HA -0.325 4.015 4.340 0.000 0.000 0.219 311 L C 2.463 179.301 176.870 -0.054 0.000 1.077 311 L CA 1.796 56.618 54.840 -0.030 0.000 0.773 311 L CB -0.255 41.795 42.059 -0.014 0.000 0.892 311 L HN 0.157 nan 8.230 nan 0.000 0.436 312 R N -0.617 119.836 120.500 -0.077 0.000 2.170 312 R HA -0.108 4.232 4.340 0.000 0.000 0.242 312 R C 1.125 177.350 176.300 -0.125 0.000 1.145 312 R CA 0.585 56.626 56.100 -0.099 0.000 0.984 312 R CB -0.514 29.722 30.300 -0.108 0.000 0.869 312 R HN 0.464 nan 8.270 nan 0.000 0.455 316 R N 1.105 121.585 120.500 -0.034 0.000 2.081 316 R HA 0.019 4.359 4.340 0.000 0.000 0.235 316 R C 2.235 178.521 176.300 -0.023 0.000 1.131 316 R CA 1.935 58.017 56.100 -0.029 0.000 0.960 316 R CB -0.099 30.179 30.300 -0.037 0.000 0.856 316 R HN -0.031 nan 8.270 nan 0.000 0.436 317 S N 0.409 116.095 115.700 -0.024 0.000 2.355 317 S HA -0.057 4.413 4.470 0.000 0.000 0.222 317 S C 1.777 176.369 174.600 -0.014 0.000 1.031 317 S CA 0.842 59.032 58.200 -0.017 0.000 0.993 317 S CB -0.127 63.063 63.200 -0.017 0.000 0.859 317 S HN 0.234 nan 8.310 nan 0.000 0.453 318 L N 1.205 122.419 121.223 -0.014 0.000 2.012 318 L HA -0.162 4.178 4.340 0.000 0.000 0.210 318 L C 2.715 179.579 176.870 -0.010 0.000 1.073 318 L CA 1.567 56.400 54.840 -0.011 0.000 0.748 318 L CB -0.455 41.597 42.059 -0.011 0.000 0.891 318 L HN 0.269 nan 8.230 nan 0.000 0.431 319 E N 0.485 120.678 120.200 -0.012 0.000 2.118 319 E HA -0.263 4.087 4.350 0.000 0.000 0.195 319 E C 1.942 178.537 176.600 -0.009 0.000 0.992 319 E CA 1.539 57.933 56.400 -0.010 0.000 0.804 319 E CB -0.018 29.675 29.700 -0.012 0.000 0.741 319 E HN 0.418 nan 8.360 nan 0.000 0.458 320 E N -0.697 119.497 120.200 -0.009 0.000 2.106 320 E HA -0.125 4.225 4.350 0.000 0.000 0.192 320 E C 1.925 178.521 176.600 -0.006 0.000 0.984 320 E CA 0.866 57.261 56.400 -0.008 0.000 0.806 320 E CB -0.142 29.553 29.700 -0.008 0.000 0.750 320 E HN 0.355 nan 8.360 nan 0.000 0.458 321 A N 1.286 124.103 122.820 -0.006 0.000 1.898 321 A HA -0.179 4.141 4.320 0.000 0.000 0.216 321 A C 2.035 179.616 177.584 -0.004 0.000 1.181 321 A CA 1.208 53.242 52.037 -0.005 0.000 0.620 321 A CB -0.341 18.656 19.000 -0.005 0.000 0.819 321 A HN 0.082 nan 8.150 nan 0.000 0.442 322 R N -0.502 119.995 120.500 -0.005 0.000 2.096 322 R HA -0.069 4.271 4.340 0.000 0.000 0.235 322 R C 2.478 178.776 176.300 -0.004 0.000 1.127 322 R CA 1.135 57.232 56.100 -0.004 0.000 0.968 322 R CB -0.455 29.842 30.300 -0.005 0.000 0.861 322 R HN 0.523 nan 8.270 nan 0.000 0.440 323 A N 1.219 124.037 122.820 -0.004 0.000 1.858 323 A HA -0.210 4.110 4.320 0.000 0.000 0.216 323 A C 2.062 179.644 177.584 -0.003 0.000 1.190 323 A CA 1.520 53.554 52.037 -0.004 0.000 0.617 323 A CB -0.411 18.587 19.000 -0.004 0.000 0.827 323 A HN 0.169 nan 8.150 nan 0.000 0.443 324 E N 0.133 120.331 120.200 -0.003 0.000 2.160 324 E HA -0.189 4.161 4.350 0.000 0.000 0.195 324 E C 2.082 178.681 176.600 -0.002 0.000 0.991 324 E CA 1.349 57.747 56.400 -0.003 0.000 0.810 324 E CB -0.344 29.354 29.700 -0.003 0.000 0.742 324 E HN 0.586 nan 8.360 nan 0.000 0.466 325 R N 0.136 120.635 120.500 -0.002 0.000 2.066 325 R HA -0.066 4.274 4.340 0.000 0.000 0.232 325 R C 2.282 178.581 176.300 -0.002 0.000 1.131 325 R CA 1.460 57.558 56.100 -0.002 0.000 0.955 325 R CB -0.134 30.165 30.300 -0.002 0.000 0.851 325 R HN 0.201 nan 8.270 nan 0.000 0.432 326 E N 0.052 120.250 120.200 -0.002 0.000 2.077 326 E HA -0.247 4.104 4.350 0.000 0.000 0.193 326 E C 2.107 178.706 176.600 -0.002 0.000 0.989 326 E CA 1.141 57.539 56.400 -0.002 0.000 0.800 326 E CB -0.008 29.690 29.700 -0.002 0.000 0.746 326 E HN 0.245 nan 8.360 nan 0.000 0.452 327 R N 0.159 120.658 120.500 -0.002 0.000 2.090 327 R HA -0.069 4.272 4.340 0.000 0.000 0.228 327 R C 2.096 178.396 176.300 -0.001 0.000 1.110 327 R CA 1.144 57.243 56.100 -0.002 0.000 0.973 327 R CB -0.085 30.214 30.300 -0.002 0.000 0.869 327 R HN 0.088 nan 8.270 nan 0.000 0.440 328 A N 1.168 123.988 122.820 -0.001 0.000 1.872 328 A HA -0.047 4.273 4.320 0.000 0.000 0.214 328 A C 2.042 179.626 177.584 -0.000 0.000 1.187 328 A CA 0.694 52.731 52.037 -0.000 0.000 0.614 328 A CB -0.288 18.712 19.000 -0.000 0.000 0.826 328 A HN 0.177 nan 8.150 nan 0.000 0.442 329 R N 0.233 120.733 120.500 -0.000 0.000 2.117 329 R HA -0.097 4.243 4.340 0.000 0.000 0.243 329 R C 2.251 178.551 176.300 -0.000 0.000 1.143 329 R CA 1.515 57.615 56.100 -0.000 0.000 0.968 329 R CB -1.504 28.796 30.300 -0.000 0.000 0.863 329 R HN 0.539 nan 8.270 nan 0.000 0.444 330 A N 0.565 123.385 122.820 -0.001 0.000 1.929 330 A HA -0.153 4.167 4.320 0.000 0.000 0.216 330 A C 2.140 179.724 177.584 -0.000 0.000 1.176 330 A CA 1.438 53.474 52.037 -0.001 0.000 0.628 330 A CB -0.362 18.637 19.000 -0.001 0.000 0.816 330 A HN 0.445 nan 8.150 nan 0.000 0.444 331 E N -0.068 120.132 120.200 0.000 0.000 2.110 331 E HA -0.138 4.212 4.350 0.000 0.000 0.193 331 E C 1.779 178.379 176.600 0.001 0.000 0.988 331 E CA 1.464 57.865 56.400 0.001 0.000 0.804 331 E CB -0.147 29.553 29.700 0.001 0.000 0.745 331 E HN 0.301 nan 8.360 nan 0.000 0.458 332 V N 0.652 120.567 119.914 0.001 0.000 2.295 332 V HA -0.201 3.919 4.120 0.000 0.000 0.246 332 V C 2.432 178.528 176.094 0.002 0.000 1.049 332 V CA 1.936 64.237 62.300 0.002 0.000 1.024 332 V CB -0.993 30.831 31.823 0.002 0.000 0.648 332 V HN 0.545 nan 8.190 nan 0.000 0.447 333 G N -0.794 108.007 108.800 0.002 0.000 2.462 333 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 333 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 333 G C 1.778 176.679 174.900 0.001 0.000 1.121 333 G CA 0.619 45.720 45.100 0.001 0.000 0.758 333 G HN 0.408 nan 8.290 nan 0.000 0.559 334 R N 0.066 120.567 120.500 0.001 0.000 2.073 334 R HA 0.104 4.444 4.340 0.000 0.000 0.229 334 R C 3.052 179.353 176.300 0.003 0.000 1.120 334 R CA 0.987 57.088 56.100 0.001 0.000 0.967 334 R CB -0.253 30.048 30.300 0.001 0.000 0.862 334 R HN 0.337 nan 8.270 nan 0.000 0.436 335 A N 1.026 123.849 122.820 0.004 0.000 1.902 335 A HA -0.137 4.183 4.320 0.000 0.000 0.217 335 A C 2.313 179.901 177.584 0.007 0.000 1.181 335 A CA 1.740 53.780 52.037 0.006 0.000 0.623 335 A CB -0.616 18.387 19.000 0.005 0.000 0.818 335 A HN 0.419 nan 8.150 nan 0.000 0.443 336 A N -0.953 121.871 122.820 0.007 0.000 1.877 336 A HA -0.230 4.090 4.320 0.000 0.000 0.216 336 A C 2.174 179.764 177.584 0.010 0.000 1.186 336 A CA 1.689 53.731 52.037 0.009 0.000 0.620 336 A CB -0.609 18.395 19.000 0.007 0.000 0.822 336 A HN 0.624 nan 8.150 nan 0.000 0.443 337 Q N -1.227 118.576 119.800 0.006 0.000 2.030 337 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 337 Q C 2.145 178.149 176.000 0.007 0.000 0.986 337 Q CA 1.575 57.380 55.803 0.003 0.000 0.843 337 Q CB -0.382 28.355 28.738 -0.001 0.000 0.904 337 Q HN 0.572 nan 8.270 nan 0.000 0.420 338 L N 1.021 122.249 121.223 0.007 0.000 1.990 338 L HA -0.223 4.117 4.340 0.000 0.000 0.213 338 L C 2.097 178.978 176.870 0.019 0.000 1.072 338 L CA 1.695 56.541 54.840 0.011 0.000 0.755 338 L CB -0.953 41.112 42.059 0.009 0.000 0.889 338 L HN 0.239 nan 8.230 nan 0.000 0.432 339 L N -0.648 120.587 121.223 0.019 0.000 2.042 339 L HA -0.265 4.075 4.340 0.000 0.000 0.210 339 L C 2.434 179.326 176.870 0.037 0.000 1.076 339 L CA 1.725 56.580 54.840 0.025 0.000 0.749 339 L CB -0.705 41.367 42.059 0.020 0.000 0.893 339 L HN 0.439 nan 8.230 nan 0.000 0.432 340 D N -0.196 120.224 120.400 0.034 0.000 2.137 340 D HA -0.190 4.450 4.640 0.000 0.000 0.189 340 D C 2.119 178.461 176.300 0.071 0.000 0.998 340 D CA 1.835 55.863 54.000 0.047 0.000 0.839 340 D CB -0.122 40.694 40.800 0.026 0.000 0.962 340 D HN 0.073 nan 8.370 nan 0.000 0.446 341 V N 0.362 120.302 119.914 0.044 0.000 2.231 341 V HA -0.252 3.868 4.120 0.000 0.000 0.248 341 V C 2.716 178.867 176.094 0.096 0.000 1.054 341 V CA 2.184 64.512 62.300 0.047 0.000 1.015 341 V CB -0.747 31.084 31.823 0.013 0.000 0.638 341 V HN 0.172 nan 8.190 nan 0.000 0.444 342 S N -0.493 115.248 115.700 0.069 0.000 2.447 342 S HA 0.022 4.492 4.470 0.000 0.000 0.233 342 S C 1.806 176.453 174.600 0.078 0.000 1.006 342 S CA 0.997 59.237 58.200 0.068 0.000 0.957 342 S CB -0.252 62.972 63.200 0.040 0.000 0.773 342 S HN 0.439 nan 8.310 nan 0.000 0.507 343 L N -0.299 120.975 121.223 0.085 0.000 2.109 343 L HA -0.004 4.336 4.340 0.000 0.000 0.207 343 L C 2.108 179.032 176.870 0.089 0.000 1.086 343 L CA 0.990 55.872 54.840 0.069 0.000 0.760 343 L CB -0.406 41.687 42.059 0.057 0.000 0.910 343 L HN 0.290 nan 8.230 nan 0.000 0.437 344 F N 1.260 121.210 119.950 -0.000 0.000 2.171 344 F HA -0.220 4.307 4.527 0.000 0.000 0.300 344 F C 2.354 178.154 175.800 -0.000 0.000 1.090 344 F CA 1.676 59.676 58.000 -0.000 0.000 1.293 344 F CB -0.007 38.993 39.000 -0.000 0.000 1.013 344 F HN 0.092 nan 8.300 nan 0.000 0.486 345 E N 0.354 120.675 120.200 0.203 0.000 2.072 345 E HA -0.183 4.167 4.350 0.000 0.000 0.190 345 E C 2.337 178.936 176.600 -0.002 0.000 0.982 345 E CA 1.272 57.741 56.400 0.115 0.000 0.803 345 E CB -0.475 29.301 29.700 0.127 0.000 0.755 345 E HN 0.433 nan 8.360 nan 0.000 0.453 346 L N 1.167 122.389 121.223 -0.002 0.000 2.081 346 L HA -0.231 4.109 4.340 0.000 0.000 0.212 346 L C 2.542 179.368 176.870 -0.072 0.000 1.080 346 L CA 0.933 55.756 54.840 -0.028 0.000 0.754 346 L CB -0.278 41.775 42.059 -0.010 0.000 0.893 346 L HN 0.083 nan 8.230 nan 0.000 0.433 347 S N -0.858 114.763 115.700 -0.133 0.000 2.368 347 S HA -0.199 4.271 4.470 0.000 0.000 0.225 347 S C 1.863 176.341 174.600 -0.203 0.000 1.030 347 S CA 1.151 59.237 58.200 -0.190 0.000 0.999 347 S CB -0.104 62.916 63.200 -0.300 0.000 0.844 347 S HN 0.427 nan 8.310 nan 0.000 0.459 348 E N 0.587 120.643 120.200 -0.240 0.000 2.106 348 E HA -0.073 4.277 4.350 0.000 0.000 0.192 348 E C 2.095 178.640 176.600 -0.091 0.000 0.984 348 E CA 0.588 56.882 56.400 -0.177 0.000 0.806 348 E CB -0.166 29.453 29.700 -0.135 0.000 0.750 348 E HN 0.368 nan 8.360 nan 0.000 0.458 349 L N 0.992 122.174 121.223 -0.069 0.000 2.012 349 L HA -0.223 4.117 4.340 0.000 0.000 0.210 349 L C 2.711 179.554 176.870 -0.045 0.000 1.073 349 L CA 1.268 56.082 54.840 -0.042 0.000 0.748 349 L CB -0.121 41.920 42.059 -0.030 0.000 0.891 349 L HN 0.048 nan 8.230 nan 0.000 0.431 350 R N 0.167 120.632 120.500 -0.058 0.000 2.081 350 R HA -0.202 4.138 4.340 0.000 0.000 0.235 350 R C 2.048 178.318 176.300 -0.051 0.000 1.131 350 R CA 1.963 58.032 56.100 -0.051 0.000 0.960 350 R CB -0.308 29.959 30.300 -0.056 0.000 0.856 350 R HN 0.534 nan 8.270 nan 0.000 0.436 351 E N -1.213 118.947 120.200 -0.066 0.000 2.110 351 E HA -0.118 4.232 4.350 0.000 0.000 0.193 351 E C 1.838 178.413 176.600 -0.041 0.000 0.988 351 E CA 1.024 57.389 56.400 -0.058 0.000 0.804 351 E CB -0.264 29.391 29.700 -0.076 0.000 0.745 351 E HN 0.507 nan 8.360 nan 0.000 0.458 352 G N 1.573 110.350 108.800 -0.038 0.000 2.545 352 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 352 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 352 G C 1.519 176.406 174.900 -0.020 0.000 1.218 352 G CA 0.866 45.951 45.100 -0.025 0.000 0.787 352 G HN 0.115 nan 8.290 nan 0.000 0.571 353 L N 0.809 122.019 121.223 -0.021 0.000 2.021 353 L HA -0.230 4.110 4.340 0.000 0.000 0.215 353 L C 3.470 180.330 176.870 -0.017 0.000 1.074 353 L CA 1.483 56.313 54.840 -0.017 0.000 0.760 353 L CB -0.678 41.370 42.059 -0.018 0.000 0.889 353 L HN 0.354 nan 8.230 nan 0.000 0.433 354 A N -0.093 122.715 122.820 -0.020 0.000 1.908 354 A HA -0.227 4.093 4.320 0.000 0.000 0.218 354 A C 2.380 179.955 177.584 -0.016 0.000 1.181 354 A CA 1.708 53.733 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 0.333 nan 8.150 nan 0.000 0.445 355 R N -1.358 119.132 120.500 -0.017 0.000 2.073 355 R HA -0.116 4.224 4.340 0.000 0.000 0.234 355 R C 2.108 178.402 176.300 -0.010 0.000 1.134 355 R CA 1.456 57.548 56.100 -0.013 0.000 0.952 355 R CB -0.543 29.749 30.300 -0.013 0.000 0.850 355 R HN 0.465 nan 8.270 nan 0.000 0.433 356 L N 0.574 121.790 121.223 -0.010 0.000 2.012 356 L HA -0.160 4.180 4.340 0.000 0.000 0.210 356 L C 2.225 179.091 176.870 -0.008 0.000 1.073 356 L CA 2.052 56.887 54.840 -0.008 0.000 0.748 356 L CB -0.591 41.463 42.059 -0.008 0.000 0.891 356 L HN 0.171 nan 8.230 nan 0.000 0.431 357 A N -0.752 122.062 122.820 -0.009 0.000 2.067 357 A HA -0.176 4.144 4.320 0.000 0.000 0.219 357 A C 1.964 179.544 177.584 -0.007 0.000 1.158 357 A CA 1.544 53.576 52.037 -0.008 0.000 0.661 357 A CB -0.570 18.425 19.000 -0.009 0.000 0.801 357 A HN 0.721 nan 8.150 nan 0.000 0.452 358 E N -0.652 119.544 120.200 -0.008 0.000 2.538 358 E HA 0.514 4.864 4.350 0.000 0.000 0.207 358 E C 0.542 177.139 176.600 -0.006 0.000 1.002 358 E CA 0.132 56.528 56.400 -0.007 0.000 0.952 358 E CB -0.039 29.656 29.700 -0.008 0.000 1.031 358 E HN 0.389 nan 8.360 nan 0.000 0.476 359 A N 1.284 124.101 122.820 -0.006 0.000 2.466 359 A HA 0.555 4.875 4.320 0.000 0.000 0.238 359 A C 0.208 177.790 177.584 -0.004 0.000 1.074 359 A CA 0.402 52.436 52.037 -0.005 0.000 0.774 359 A CB 0.518 19.515 19.000 -0.004 0.000 1.015 359 A HN 0.459 nan 8.150 nan 0.000 0.498 360 A N 1.891 124.709 122.820 -0.003 0.000 2.564 360 A HA 0.828 5.148 4.320 0.000 0.000 0.288 360 A C -1.878 175.705 177.584 -0.002 0.000 1.164 360 A CA -1.107 50.929 52.037 -0.003 0.000 0.712 360 A CB -0.941 18.057 19.000 -0.003 0.000 1.303 360 A HN 0.950 nan 8.150 nan 0.000 0.418 361 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