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 2hnu_1_A DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccSP DGcHEDPAcD P 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.075 176.094 -0.031 0.000 1.182 7 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 7 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 8 R N 0.516 120.997 120.500 -0.030 0.000 2.784 8 R HA 0.493 4.833 4.340 -0.000 0.000 0.266 8 R C -0.003 176.266 176.300 -0.053 0.000 1.044 8 R CA 0.342 56.421 56.100 -0.034 0.000 1.151 8 R CB 0.142 30.426 30.300 -0.027 0.000 1.037 8 R HN 0.811 nan 8.270 nan 0.000 0.478 9 T N 1.643 116.163 114.554 -0.057 0.000 2.898 9 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 9 T C 0.404 175.052 174.700 -0.087 0.000 1.049 9 T CA -0.567 61.480 62.100 -0.088 0.000 1.095 9 T CB 0.547 69.372 68.868 -0.072 0.000 0.976 9 T HN 0.582 nan 8.240 nan 0.000 0.539 10 c N 1.845 120.369 118.600 -0.127 0.000 2.633 10 c HA 0.305 4.875 4.570 -0.000 0.000 0.345 10 c C 1.188 175.246 174.090 -0.054 0.000 1.384 10 c CA -0.998 55.275 56.329 -0.094 0.000 2.418 10 c CB -0.678 41.754 42.510 -0.130 0.000 2.425 10 c HN 0.718 nan 8.230 nan 0.000 0.705 11 L N 2.441 123.648 121.223 -0.026 0.000 2.543 11 L HA 0.103 4.443 4.340 -0.000 0.000 0.285 11 L C -1.916 174.957 176.870 0.006 0.000 1.236 11 L CA -0.625 54.213 54.840 -0.004 0.000 0.871 11 L CB -0.187 41.878 42.059 0.010 0.000 1.121 11 L HN 0.436 nan 8.230 nan 0.000 0.501 12 P HA 0.219 nan 4.420 nan 0.000 0.274 12 P C -1.048 176.269 177.300 0.027 0.000 1.246 12 P CA -0.489 62.625 63.100 0.023 0.000 0.795 12 P CB 0.838 32.548 31.700 0.016 0.000 1.006 13 c N -2.351 116.271 118.600 0.036 0.000 3.259 13 c HA 0.898 5.468 4.570 -0.000 0.000 0.344 13 c C 0.289 174.381 174.090 0.003 0.000 1.401 13 c CA 0.083 56.423 56.329 0.019 0.000 1.219 13 c CB 0.680 43.214 42.510 0.040 0.000 1.521 13 c HN 1.032 nan 8.230 nan 0.000 0.455 14 G N 0.684 109.440 108.800 -0.075 0.000 2.782 14 G HA2 0.127 4.087 3.960 -0.000 0.000 0.228 14 G HA3 0.127 4.087 3.960 -0.000 0.000 0.228 14 G C -3.051 171.782 174.900 -0.111 0.000 1.372 14 G CA -0.429 44.569 45.100 -0.169 0.000 0.862 14 G HN 0.940 nan 8.290 nan 0.000 0.547 15 P HA 0.338 nan 4.420 nan 0.000 0.258 15 P C 1.036 178.333 177.300 -0.005 0.000 1.187 15 P CA 2.126 65.198 63.100 -0.047 0.000 0.767 15 P CB 0.274 31.973 31.700 -0.003 0.000 0.770 16 G N 3.572 112.366 108.800 -0.010 0.000 2.166 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 16 G C 0.944 175.849 174.900 0.007 0.000 0.986 16 G CA 0.542 45.643 45.100 0.002 0.000 0.683 16 G HN 1.029 nan 8.290 nan 0.000 0.527 17 G N -0.708 108.094 108.800 0.002 0.000 2.168 17 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 17 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 17 G C 0.926 175.845 174.900 0.030 0.000 0.997 17 G CA 1.452 46.559 45.100 0.011 0.000 0.708 17 G HN 0.954 nan 8.290 nan 0.000 0.520 18 K N 0.144 120.568 120.400 0.041 0.000 2.525 18 K HA 0.239 4.559 4.320 -0.000 0.000 0.192 18 K C 1.625 178.277 176.600 0.086 0.000 1.029 18 K CA 0.440 56.762 56.287 0.058 0.000 1.029 18 K CB 0.277 32.812 32.500 0.059 0.000 0.814 18 K HN 0.457 nan 8.250 nan 0.000 0.503 19 G N 0.471 109.330 108.800 0.099 0.000 2.509 19 G HA2 0.502 4.462 3.960 -0.000 0.000 0.328 19 G HA3 0.502 4.462 3.960 -0.000 0.000 0.328 19 G C -0.712 174.270 174.900 0.137 0.000 1.194 19 G CA -0.651 44.537 45.100 0.147 0.000 0.967 19 G HN -0.050 nan 8.290 nan 0.000 0.488 20 R N -1.184 119.438 120.500 0.204 0.000 2.744 20 R HA 0.392 4.732 4.340 -0.000 0.000 0.279 20 R C -1.076 175.359 176.300 0.224 0.000 0.977 20 R CA -0.550 55.638 56.100 0.146 0.000 0.906 20 R CB 1.403 31.749 30.300 0.076 0.000 1.197 20 R HN 0.545 nan 8.270 nan 0.000 0.463 21 c N 1.868 120.524 118.600 0.093 0.000 2.593 21 c HA 0.313 4.883 4.570 -0.000 0.000 0.409 21 c C 1.212 175.318 174.090 0.028 0.000 1.304 21 c CA -0.181 56.222 56.329 0.124 0.000 2.007 21 c CB -0.852 41.689 42.510 0.051 0.000 2.614 21 c HN 0.712 nan 8.230 nan 0.000 0.585 22 F N 1.095 121.057 119.950 0.019 0.000 2.728 22 F HA 0.418 4.945 4.527 0.000 0.000 0.314 22 F C 1.330 177.133 175.800 0.005 0.000 1.094 22 F CA 0.543 58.548 58.000 0.008 0.000 1.217 22 F CB 0.135 39.136 39.000 0.001 0.000 1.056 22 F HN 0.814 nan 8.300 nan 0.000 0.577 23 G N -1.063 107.828 108.800 0.152 0.000 2.466 23 G HA2 0.297 4.257 3.960 -0.000 0.000 0.291 23 G HA3 0.297 4.257 3.960 -0.000 0.000 0.291 23 G C -2.419 172.518 174.900 0.062 0.000 1.460 23 G CA -0.816 44.335 45.100 0.086 0.000 0.791 23 G HN -0.322 nan 8.290 nan 0.000 0.505 24 P HA -0.096 nan 4.420 nan 0.000 0.217 24 P C 1.304 178.626 177.300 0.037 0.000 1.151 24 P CA 2.310 65.422 63.100 0.019 0.000 0.849 24 P CB 0.218 31.917 31.700 -0.001 0.000 0.787 25 S N -2.534 113.196 115.700 0.049 0.000 2.835 25 S HA 0.378 4.848 4.470 -0.000 0.000 0.248 25 S C -0.042 174.607 174.600 0.082 0.000 1.070 25 S CA -0.547 57.688 58.200 0.058 0.000 1.090 25 S CB -0.806 62.421 63.200 0.045 0.000 0.978 25 S HN -0.051 nan 8.310 nan 0.000 0.510 26 I N 1.458 122.091 120.570 0.105 0.000 2.468 26 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 26 I C -0.889 175.342 176.117 0.191 0.000 1.039 26 I CA -0.758 60.620 61.300 0.131 0.000 1.074 26 I CB 1.839 39.910 38.000 0.119 0.000 1.228 26 I HN 0.334 nan 8.210 nan 0.000 0.436 27 c N 7.121 125.850 118.600 0.214 0.000 2.340 27 c HA 0.825 5.395 4.570 -0.000 0.000 0.323 27 c C -0.182 174.074 174.090 0.277 0.000 1.260 27 c CA -0.206 56.284 56.329 0.268 0.000 1.464 27 c CB -0.464 42.184 42.510 0.231 0.000 2.156 27 c HN 0.951 nan 8.230 nan 0.000 0.476 28 c N 3.639 122.374 118.600 0.225 0.000 2.994 28 c HA 1.026 5.596 4.570 -0.000 0.000 0.304 28 c C 0.301 174.470 174.090 0.132 0.000 1.273 28 c CA -0.309 56.050 56.329 0.050 0.000 1.537 28 c CB 1.373 43.686 42.510 -0.329 0.000 2.001 28 c HN 1.229 nan 8.230 nan 0.000 0.471 29 G N 0.421 109.255 108.800 0.056 0.000 2.733 29 G HA2 0.462 4.422 3.960 -0.000 0.000 0.297 29 G HA3 0.462 4.422 3.960 -0.000 0.000 0.297 29 G C -0.216 174.694 174.900 0.017 0.000 1.422 29 G CA -0.242 44.906 45.100 0.080 0.000 0.942 29 G HN 0.666 nan 8.290 nan 0.000 0.510 30 D N 0.504 120.919 120.400 0.026 0.000 2.149 30 D HA -0.109 4.530 4.640 -0.000 0.000 0.198 30 D C 1.476 177.773 176.300 -0.004 0.000 0.990 30 D CA 1.307 55.308 54.000 0.001 0.000 0.839 30 D CB 0.487 41.296 40.800 0.015 0.000 0.948 30 D HN 0.703 nan 8.370 nan 0.000 0.460 31 E N -0.435 119.774 120.200 0.015 0.000 2.444 31 E HA 0.164 4.514 4.350 -0.000 0.000 0.191 31 E C 1.398 178.011 176.600 0.021 0.000 1.041 31 E CA -0.085 56.324 56.400 0.015 0.000 0.883 31 E CB 0.669 30.384 29.700 0.025 0.000 1.024 31 E HN 0.266 nan 8.360 nan 0.000 0.470 32 L N -1.132 120.100 121.223 0.014 0.000 2.806 32 L HA 0.310 4.650 4.340 -0.000 0.000 0.242 32 L C 1.101 177.888 176.870 -0.137 0.000 1.068 32 L CA 0.226 55.078 54.840 0.021 0.000 0.923 32 L CB 0.613 42.773 42.059 0.169 0.000 1.364 32 L HN 0.231 nan 8.230 nan 0.000 0.511 33 G N -0.064 108.641 108.800 -0.159 0.000 2.545 33 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 33 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 33 G C -0.834 173.859 174.900 -0.345 0.000 1.314 33 G CA -0.417 44.531 45.100 -0.254 0.000 0.906 33 G HN 0.092 nan 8.290 nan 0.000 0.563 34 c N -0.451 117.895 118.600 -0.422 0.000 2.455 34 c HA 0.739 5.309 4.570 -0.000 0.000 0.320 34 c C -0.400 173.409 174.090 -0.468 0.000 1.226 34 c CA -0.519 55.590 56.329 -0.366 0.000 1.569 34 c CB 0.406 42.764 42.510 -0.253 0.000 2.200 34 c HN 0.518 nan 8.230 nan 0.000 0.491 35 F N 2.420 122.352 119.950 -0.030 0.000 2.388 35 F HA 0.519 5.046 4.527 -0.000 0.000 0.358 35 F C 0.155 175.952 175.800 -0.006 0.000 1.122 35 F CA -0.583 57.410 58.000 -0.011 0.000 1.056 35 F CB 1.125 40.126 39.000 0.002 0.000 1.155 35 F HN 0.185 nan 8.300 nan 0.000 0.461 36 V N 3.010 122.998 119.914 0.124 0.000 2.326 36 V HA 0.549 4.669 4.120 -0.000 0.000 0.281 36 V C 0.567 176.708 176.094 0.080 0.000 1.015 36 V CA -0.419 61.928 62.300 0.079 0.000 0.823 36 V CB 0.747 32.587 31.823 0.027 0.000 1.009 36 V HN 1.041 nan 8.190 nan 0.000 0.436 37 G N 3.778 112.626 108.800 0.080 0.000 2.159 37 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 37 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 37 G C 0.382 175.321 174.900 0.064 0.000 0.977 37 G CA 0.451 45.587 45.100 0.060 0.000 0.652 37 G HN 1.041 nan 8.290 nan 0.000 0.531 38 T N -2.920 111.691 114.554 0.094 0.000 2.881 38 T HA 0.764 5.114 4.350 -0.000 0.000 0.278 38 T C 1.789 176.502 174.700 0.021 0.000 0.982 38 T CA 0.470 62.617 62.100 0.079 0.000 0.989 38 T CB 1.637 70.599 68.868 0.158 0.000 1.058 38 T HN 1.381 nan 8.240 nan 0.000 0.529 39 A N 0.506 123.318 122.820 -0.014 0.000 1.948 39 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 39 A C 2.116 179.644 177.584 -0.093 0.000 1.177 39 A CA 1.987 53.998 52.037 -0.043 0.000 0.636 39 A CB -1.247 17.724 19.000 -0.049 0.000 0.815 39 A HN 0.943 nan 8.150 nan 0.000 0.449 40 E N -0.310 119.772 120.200 -0.197 0.000 2.209 40 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 40 E C 1.726 178.235 176.600 -0.152 0.000 0.993 40 E CA 1.231 57.433 56.400 -0.329 0.000 0.819 40 E CB -0.270 28.867 29.700 -0.938 0.000 0.745 40 E HN 0.623 nan 8.360 nan 0.000 0.477 41 A N -0.294 122.501 122.820 -0.041 0.000 2.387 41 A HA 0.200 4.520 4.320 -0.000 0.000 0.234 41 A C 1.615 179.215 177.584 0.027 0.000 1.253 41 A CA -0.221 51.836 52.037 0.032 0.000 0.894 41 A CB -0.132 18.924 19.000 0.093 0.000 0.963 41 A HN 0.140 nan 8.150 nan 0.000 0.508 42 L N -0.769 120.458 121.223 0.007 0.000 2.083 42 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 42 L C 2.620 179.507 176.870 0.028 0.000 1.083 42 L CA 1.691 56.541 54.840 0.017 0.000 0.752 42 L CB -0.330 41.733 42.059 0.007 0.000 0.899 42 L HN 0.493 nan 8.230 nan 0.000 0.433 43 R N -0.495 120.017 120.500 0.020 0.000 2.189 43 R HA -0.142 4.198 4.340 -0.000 0.000 0.223 43 R C 2.216 178.542 176.300 0.044 0.000 1.092 43 R CA 1.164 57.282 56.100 0.031 0.000 0.989 43 R CB -0.328 29.981 30.300 0.016 0.000 0.876 43 R HN 0.392 nan 8.270 nan 0.000 0.457 44 c N 0.701 119.327 118.600 0.042 0.000 2.437 44 c HA -0.028 4.542 4.570 -0.000 0.000 0.283 44 c C 2.144 176.256 174.090 0.036 0.000 1.424 44 c CA 0.462 56.817 56.329 0.045 0.000 1.782 44 c CB -0.771 41.775 42.510 0.060 0.000 1.833 44 c HN 0.580 nan 8.230 nan 0.000 0.532 45 Q N 0.427 120.251 119.800 0.040 0.000 2.311 45 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 45 Q C 1.891 177.912 176.000 0.035 0.000 0.954 45 Q CA 0.722 56.537 55.803 0.019 0.000 0.885 45 Q CB -0.135 28.621 28.738 0.030 0.000 0.963 45 Q HN 0.654 nan 8.270 nan 0.000 0.471 46 E N 1.083 121.356 120.200 0.121 0.000 2.268 46 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 46 E C 1.621 178.335 176.600 0.189 0.000 0.995 46 E CA 0.832 57.387 56.400 0.260 0.000 0.836 46 E CB 0.038 29.846 29.700 0.179 0.000 0.763 46 E HN 0.320 nan 8.360 nan 0.000 0.491 47 E N 1.564 121.806 120.200 0.069 0.000 2.209 47 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 47 E C 1.371 177.966 176.600 -0.009 0.000 0.993 47 E CA 1.136 57.555 56.400 0.031 0.000 0.819 47 E CB -0.336 29.366 29.700 0.004 0.000 0.745 47 E HN 0.351 nan 8.360 nan 0.000 0.477 48 N N -1.307 117.337 118.700 -0.094 0.000 2.289 48 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 48 N C 0.959 176.335 175.510 -0.222 0.000 1.016 48 N CA 0.935 53.861 53.050 -0.207 0.000 0.872 48 N CB -0.147 38.130 38.487 -0.350 0.000 0.973 48 N HN 0.317 nan 8.380 nan 0.000 0.433 49 Y N 0.753 121.052 120.300 -0.002 0.000 2.517 49 Y HA 0.169 4.719 4.550 -0.000 0.000 0.281 49 Y C 0.477 176.374 175.900 -0.005 0.000 1.125 49 Y CA -0.111 57.988 58.100 -0.003 0.000 1.283 49 Y CB 0.269 38.728 38.460 -0.003 0.000 1.042 49 Y HN -0.068 nan 8.280 nan 0.000 0.547 50 L N 3.866 125.163 121.223 0.124 0.000 2.313 50 L HA 0.156 4.496 4.340 -0.000 0.000 0.282 50 L C -1.268 175.624 176.870 0.037 0.000 1.092 50 L CA -1.516 53.367 54.840 0.070 0.000 0.831 50 L CB 0.729 42.817 42.059 0.049 0.000 1.159 50 L HN -0.020 nan 8.230 nan 0.000 0.442 51 P HA -0.048 nan 4.420 nan 0.000 0.237 51 P C 0.309 177.614 177.300 0.007 0.000 1.178 51 P CA 0.300 63.410 63.100 0.018 0.000 0.766 51 P CB 0.224 31.936 31.700 0.020 0.000 0.876 52 S N 0.943 116.646 115.700 0.006 0.000 2.525 52 S HA 0.577 5.047 4.470 -0.000 0.000 0.290 52 S C -2.426 172.169 174.600 -0.008 0.000 1.152 52 S CA -1.639 56.559 58.200 -0.002 0.000 1.072 52 S CB 1.097 64.296 63.200 -0.002 0.000 1.027 52 S HN -0.042 nan 8.310 nan 0.000 0.500 53 P HA 0.371 nan 4.420 nan 0.000 0.274 53 P C -0.331 176.952 177.300 -0.028 0.000 1.231 53 P CA -0.433 62.655 63.100 -0.020 0.000 0.790 53 P CB 0.388 32.077 31.700 -0.018 0.000 0.951 54 c N 0.643 119.219 118.600 -0.040 0.000 3.090 54 c HA 0.831 5.401 4.570 -0.000 0.000 0.305 54 c C -1.126 172.915 174.090 -0.082 0.000 1.292 54 c CA -0.519 55.775 56.329 -0.058 0.000 1.482 54 c CB 1.496 43.969 42.510 -0.061 0.000 1.897 54 c HN 0.769 nan 8.230 nan 0.000 0.469 55 Q N 1.715 121.447 119.800 -0.114 0.000 2.327 55 Q HA 0.598 4.938 4.340 -0.000 0.000 0.265 55 Q C -1.278 174.582 176.000 -0.235 0.000 0.993 55 Q CA 0.052 55.763 55.803 -0.154 0.000 0.885 55 Q CB 2.345 31.027 28.738 -0.094 0.000 1.379 55 Q HN 0.971 nan 8.270 nan 0.000 0.408 56 S N 0.881 116.316 115.700 -0.442 0.000 2.681 56 S HA 0.982 5.452 4.470 -0.000 0.000 0.299 56 S C -0.275 174.052 174.600 -0.455 0.000 1.113 56 S CA 0.137 57.954 58.200 -0.639 0.000 1.013 56 S CB 1.595 63.981 63.200 -1.357 0.000 1.076 56 S HN 1.100 nan 8.310 nan 0.000 0.534 57 G N 0.727 109.444 108.800 -0.137 0.000 2.757 57 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.638 57 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.638 57 G C -0.342 174.599 174.900 0.068 0.000 1.344 57 G CA -0.002 45.199 45.100 0.168 0.000 0.855 57 G HN 0.628 nan 8.290 nan 0.000 0.537 58 Q N -0.832 119.018 119.800 0.083 0.000 2.360 58 Q HA 0.193 4.533 4.340 -0.000 0.000 0.261 58 Q C 0.985 177.009 176.000 0.040 0.000 0.802 58 Q CA 0.313 56.142 55.803 0.044 0.000 0.983 58 Q CB 1.076 29.837 28.738 0.037 0.000 1.211 58 Q HN 0.531 nan 8.270 nan 0.000 0.523 59 K N 2.165 122.595 120.400 0.050 0.000 2.265 59 K HA 0.369 4.689 4.320 -0.000 0.000 0.267 59 K C -2.756 173.869 176.600 0.041 0.000 0.994 59 K CA -2.201 54.109 56.287 0.037 0.000 0.860 59 K CB 1.391 33.907 32.500 0.028 0.000 1.099 59 K HN -0.226 nan 8.250 nan 0.000 0.448 60 P HA 0.061 nan 4.420 nan 0.000 0.272 60 P C -0.953 176.367 177.300 0.033 0.000 1.223 60 P CA -0.521 62.600 63.100 0.036 0.000 0.784 60 P CB 0.473 32.190 31.700 0.028 0.000 0.923 61 c N -0.532 118.090 118.600 0.036 0.000 3.312 61 c HA 0.862 5.432 4.570 -0.000 0.000 0.332 61 c C 0.822 174.951 174.090 0.065 0.000 1.340 61 c CA 0.087 56.440 56.329 0.040 0.000 1.265 61 c CB 0.842 43.360 42.510 0.013 0.000 1.563 61 c HN 0.958 nan 8.230 nan 0.000 0.471 62 G N 1.218 110.086 108.800 0.114 0.000 2.582 62 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.300 62 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.300 62 G C 0.074 175.033 174.900 0.099 0.000 1.300 62 G CA 0.399 45.602 45.100 0.171 0.000 0.959 62 G HN 2.425 nan 8.290 nan 0.000 0.548 63 S N 0.598 116.357 115.700 0.099 0.000 2.434 63 S HA 0.548 5.018 4.470 -0.000 0.000 0.318 63 S C 1.180 175.814 174.600 0.057 0.000 1.062 63 S CA 0.967 59.204 58.200 0.061 0.000 1.116 63 S CB -0.037 63.192 63.200 0.048 0.000 0.977 63 S HN 2.651 nan 8.310 nan 0.000 0.480 64 G N 3.530 112.357 108.800 0.046 0.000 2.153 64 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 64 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 64 G C 0.466 175.396 174.900 0.052 0.000 0.994 64 G CA 0.068 45.193 45.100 0.042 0.000 0.698 64 G HN 1.147 nan 8.290 nan 0.000 0.521 65 G N -1.251 107.583 108.800 0.056 0.000 2.601 65 G HA2 0.808 4.768 3.960 -0.000 0.000 0.317 65 G HA3 0.808 4.768 3.960 -0.000 0.000 0.317 65 G C -0.289 174.651 174.900 0.067 0.000 1.246 65 G CA -0.960 44.175 45.100 0.058 0.000 1.012 65 G HN 0.511 nan 8.290 nan 0.000 0.494 66 R N -1.616 118.941 120.500 0.095 0.000 2.668 66 R HA 0.319 4.659 4.340 -0.000 0.000 0.272 66 R C -1.351 175.001 176.300 0.086 0.000 1.019 66 R CA -0.702 55.472 56.100 0.124 0.000 0.894 66 R CB 1.940 32.364 30.300 0.207 0.000 1.228 66 R HN 0.536 nan 8.270 nan 0.000 0.460 67 c N 2.206 120.837 118.600 0.052 0.000 2.648 67 c HA 0.166 4.736 4.570 -0.000 0.000 0.406 67 c C 1.625 175.696 174.090 -0.033 0.000 1.406 67 c CA 0.194 56.509 56.329 -0.023 0.000 1.610 67 c CB -0.563 41.944 42.510 -0.006 0.000 2.451 67 c HN 0.929 nan 8.230 nan 0.000 0.608 68 A N 2.786 125.435 122.820 -0.285 0.000 2.085 68 A HA 0.673 4.993 4.320 -0.000 0.000 0.208 68 A C 0.899 178.281 177.584 -0.336 0.000 1.191 68 A CA 0.922 52.571 52.037 -0.647 0.000 0.799 68 A CB 0.101 18.262 19.000 -1.399 0.000 0.877 68 A HN 1.144 nan 8.150 nan 0.000 0.473 69 A N -1.847 120.837 122.820 -0.228 0.000 2.586 69 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 69 A C -0.086 177.434 177.584 -0.107 0.000 1.086 69 A CA -0.174 51.777 52.037 -0.145 0.000 0.665 69 A CB -0.292 18.604 19.000 -0.173 0.000 1.279 69 A HN 1.540 nan 8.150 nan 0.000 0.423 70 A N -0.023 122.751 122.820 -0.075 0.000 2.550 70 A HA 0.459 4.779 4.320 -0.000 0.000 0.263 70 A C 1.677 179.222 177.584 -0.065 0.000 1.065 70 A CA 1.463 53.466 52.037 -0.057 0.000 0.786 70 A CB -1.382 17.591 19.000 -0.045 0.000 0.985 70 A HN 2.842 nan 8.150 nan 0.000 0.518 71 G N 1.755 110.522 108.800 -0.056 0.000 2.168 71 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 71 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 71 G C -0.016 174.840 174.900 -0.074 0.000 0.997 71 G CA 0.624 45.694 45.100 -0.050 0.000 0.708 71 G HN 0.989 nan 8.290 nan 0.000 0.520 72 I N -0.241 120.259 120.570 -0.116 0.000 2.466 72 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 72 I C 0.115 176.090 176.117 -0.236 0.000 1.026 72 I CA -0.994 60.202 61.300 -0.173 0.000 1.078 72 I CB 2.073 39.957 38.000 -0.193 0.000 1.249 72 I HN 0.171 nan 8.210 nan 0.000 0.429 73 c N 6.856 125.255 118.600 -0.336 0.000 2.303 73 c HA 0.762 5.332 4.570 -0.000 0.000 0.326 73 c C -0.065 173.783 174.090 -0.403 0.000 1.285 73 c CA -0.229 55.874 56.329 -0.377 0.000 1.675 73 c CB -0.595 41.634 42.510 -0.468 0.000 2.289 73 c HN 0.912 nan 8.230 nan 0.000 0.512 74 c N 4.578 123.026 118.600 -0.253 0.000 2.563 74 c HA 0.872 5.442 4.570 -0.000 0.000 0.314 74 c C 0.332 174.437 174.090 0.024 0.000 1.199 74 c CA -0.437 55.801 56.329 -0.153 0.000 1.564 74 c CB 1.257 43.633 42.510 -0.223 0.000 2.173 74 c HN 1.027 nan 8.230 nan 0.000 0.485 75 S N 1.399 117.125 115.700 0.043 0.000 2.759 75 S HA 0.610 5.080 4.470 -0.000 0.000 0.310 75 S C -2.485 172.171 174.600 0.095 0.000 1.123 75 S CA -1.082 57.167 58.200 0.082 0.000 0.959 75 S CB 1.131 64.367 63.200 0.060 0.000 1.172 75 S HN 0.437 nan 8.310 nan 0.000 0.539 76 P HA -0.009 nan 4.420 nan 0.000 0.225 76 P C 0.330 177.663 177.300 0.055 0.000 1.148 76 P CA 1.189 64.331 63.100 0.070 0.000 0.779 76 P CB -0.094 31.631 31.700 0.042 0.000 0.780 77 D N -2.309 118.119 120.400 0.047 0.000 2.513 77 D HA 0.246 4.886 4.640 -0.000 0.000 0.222 77 D C 0.549 176.871 176.300 0.036 0.000 1.210 77 D CA -0.256 53.766 54.000 0.037 0.000 0.825 77 D CB 0.559 41.377 40.800 0.029 0.000 1.037 77 D HN 0.054 nan 8.370 nan 0.000 0.506 78 G N -0.789 108.032 108.800 0.036 0.000 2.355 78 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 78 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 78 G C -1.706 173.192 174.900 -0.002 0.000 1.507 78 G CA -0.621 44.495 45.100 0.026 0.000 0.823 78 G HN 0.193 nan 8.290 nan 0.000 0.569 79 c N 0.289 118.876 118.600 -0.022 0.000 2.712 79 c HA 1.009 5.579 4.570 -0.000 0.000 0.308 79 c C -0.527 173.544 174.090 -0.030 0.000 1.201 79 c CA -0.729 55.539 56.329 -0.102 0.000 1.554 79 c CB 1.211 43.639 42.510 -0.138 0.000 2.117 79 c HN 1.241 nan 8.230 nan 0.000 0.480 80 H N -1.633 117.407 119.070 -0.051 0.000 2.996 80 H HA 0.560 5.115 4.556 -0.000 0.000 0.368 80 H C -1.130 174.169 175.328 -0.048 0.000 1.185 80 H CA -0.658 55.364 56.048 -0.042 0.000 1.160 80 H CB 0.393 30.138 29.762 -0.028 0.000 1.820 80 H HN 0.580 nan 8.280 nan 0.000 0.547 81 E N 1.383 121.668 120.200 0.141 0.000 2.414 81 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 81 E C -0.718 175.994 176.600 0.186 0.000 1.000 81 E CA 0.355 56.802 56.400 0.077 0.000 0.914 81 E CB 0.538 30.261 29.700 0.039 0.000 0.948 81 E HN 0.497 nan 8.360 nan 0.000 0.444 82 D N 3.450 123.896 120.400 0.075 0.000 2.763 82 D HA 0.113 4.753 4.640 -0.000 0.000 0.235 82 D C -2.030 174.289 176.300 0.031 0.000 1.334 82 D CA -2.058 51.999 54.000 0.095 0.000 0.950 82 D CB 1.771 42.621 40.800 0.084 0.000 1.433 82 D HN 0.095 nan 8.370 nan 0.000 0.580 83 P HA -0.116 nan 4.420 nan 0.000 0.217 83 P C 1.129 178.434 177.300 0.009 0.000 1.150 83 P CA 0.740 63.848 63.100 0.013 0.000 0.832 83 P CB 0.274 31.981 31.700 0.013 0.000 0.787 84 A N -0.509 122.322 122.820 0.018 0.000 2.131 84 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 84 A C 2.161 179.748 177.584 0.004 0.000 1.158 84 A CA 1.474 53.520 52.037 0.014 0.000 0.665 84 A CB -1.635 17.379 19.000 0.023 0.000 0.795 84 A HN 0.296 nan 8.150 nan 0.000 0.460 85 c N 0.535 119.131 118.600 -0.005 0.000 2.791 85 c HA 0.166 4.736 4.570 -0.000 0.000 0.270 85 c C 0.248 174.325 174.090 -0.023 0.000 1.257 85 c CA -1.147 55.169 56.329 -0.021 0.000 1.699 85 c CB -1.270 41.210 42.510 -0.051 0.000 1.904 85 c HN 0.450 nan 8.230 nan 0.000 0.603 86 D N 2.173 122.564 120.400 -0.014 0.000 2.341 86 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 86 D C -1.704 174.589 176.300 -0.010 0.000 1.106 86 D CA -0.311 53.680 54.000 -0.015 0.000 0.905 86 D CB 0.491 41.285 40.800 -0.010 0.000 1.202 86 D HN 0.178 nan 8.370 nan 0.000 0.426 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 87 P CB 0.000 31.696 31.700 -0.007 0.000 0.000