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 3cpw_1_U DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.517 174.700 -0.305 0.000 1.109 1 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 1 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 2 V N 2.003 121.863 119.914 -0.091 0.000 2.511 2 V HA 0.034 4.154 4.120 0.000 0.000 0.257 2 V C 1.324 177.451 176.094 0.055 0.000 1.088 2 V CA 2.001 64.312 62.300 0.018 0.000 1.098 2 V CB -0.867 30.966 31.823 0.017 0.000 0.674 2 V HN 0.552 nan 8.190 nan 0.000 0.470 3 L N 0.128 121.324 121.223 -0.045 0.000 2.294 3 L HA 0.580 4.920 4.340 0.000 0.000 0.283 3 L C -0.421 176.406 176.870 -0.072 0.000 1.015 3 L CA -0.437 54.413 54.840 0.016 0.000 0.831 3 L CB 0.959 43.018 42.059 -0.001 0.000 1.217 3 L HN 0.207 nan 8.230 nan 0.000 0.420 4 H N 2.311 121.381 119.070 -0.000 0.000 2.508 4 H HA 0.398 4.954 4.556 -0.000 0.000 0.344 4 H C 1.117 176.445 175.328 -0.000 0.000 1.192 4 H CA -0.514 55.534 56.048 -0.000 0.000 1.290 4 H CB 1.313 31.075 29.762 -0.000 0.000 1.571 4 H HN 0.372 nan 8.280 nan 0.000 0.555 5 V N 0.669 120.656 119.914 0.122 0.000 2.407 5 V HA -0.257 3.863 4.120 0.000 0.000 0.248 5 V C 1.994 178.124 176.094 0.059 0.000 1.055 5 V CA 1.820 64.159 62.300 0.065 0.000 1.049 5 V CB -0.524 31.326 31.823 0.045 0.000 0.662 5 V HN 0.708 nan 8.190 nan 0.000 0.455 6 Q N -0.090 119.751 119.800 0.067 0.000 2.061 6 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 6 Q C 2.292 178.312 176.000 0.032 0.000 0.984 6 Q CA 2.018 57.843 55.803 0.036 0.000 0.846 6 Q CB -0.278 28.470 28.738 0.017 0.000 0.902 6 Q HN 0.722 nan 8.270 nan 0.000 0.421 7 E N 0.582 120.811 120.200 0.047 0.000 2.130 7 E HA -0.207 4.143 4.350 0.000 0.000 0.196 7 E C 1.999 178.619 176.600 0.033 0.000 0.998 7 E CA 1.080 57.504 56.400 0.039 0.000 0.806 7 E CB -0.244 29.494 29.700 0.063 0.000 0.738 7 E HN 0.413 nan 8.360 nan 0.000 0.459 8 I N 0.680 121.272 120.570 0.037 0.000 2.252 8 I HA -0.229 3.941 4.170 0.000 0.000 0.245 8 I C 2.452 178.580 176.117 0.018 0.000 1.102 8 I CA 1.057 62.371 61.300 0.025 0.000 1.385 8 I CB -0.197 37.817 38.000 0.023 0.000 1.064 8 I HN 0.003 nan 8.210 nan 0.000 0.414 9 R N 0.478 120.989 120.500 0.019 0.000 2.189 9 R HA -0.101 4.239 4.340 0.000 0.000 0.218 9 R C 1.190 177.496 176.300 0.010 0.000 1.074 9 R CA 0.851 56.959 56.100 0.013 0.000 0.991 9 R CB -0.123 30.185 30.300 0.013 0.000 0.883 9 R HN 0.327 nan 8.270 nan 0.000 0.457 10 D N 0.021 120.428 120.400 0.011 0.000 2.355 10 D HA 0.022 4.662 4.640 0.000 0.000 0.218 10 D C 0.571 176.876 176.300 0.007 0.000 1.004 10 D CA 0.673 54.678 54.000 0.007 0.000 0.880 10 D CB 0.245 41.048 40.800 0.006 0.000 0.911 10 D HN 0.180 nan 8.370 nan 0.000 0.528 11 M N -0.390 119.215 119.600 0.009 0.000 2.267 11 M HA 0.137 4.617 4.480 0.000 0.000 0.303 11 M C 0.840 177.144 176.300 0.006 0.000 1.164 11 M CA 0.017 55.322 55.300 0.008 0.000 1.060 11 M CB 1.340 33.946 32.600 0.009 0.000 1.455 11 M HN -0.287 nan 8.290 nan 0.000 0.483 12 T N -0.173 114.384 114.554 0.005 0.000 2.927 12 T HA 0.299 4.649 4.350 0.000 0.000 0.281 12 T C -1.954 172.748 174.700 0.004 0.000 0.998 12 T CA -2.091 60.011 62.100 0.004 0.000 1.019 12 T CB 1.054 69.924 68.868 0.003 0.000 1.061 12 T HN 0.334 nan 8.240 nan 0.000 0.518 13 P HA -0.073 nan 4.420 nan 0.000 0.217 13 P C 0.910 178.212 177.300 0.003 0.000 1.148 13 P CA 1.209 64.311 63.100 0.003 0.000 0.834 13 P CB 0.038 31.739 31.700 0.003 0.000 0.783 14 A N -0.675 122.147 122.820 0.003 0.000 2.067 14 A HA -0.130 4.190 4.320 0.000 0.000 0.217 14 A C 1.983 179.569 177.584 0.003 0.000 1.156 14 A CA 1.148 53.187 52.037 0.003 0.000 0.683 14 A CB -0.756 18.246 19.000 0.002 0.000 0.808 14 A HN 0.197 nan 8.150 nan 0.000 0.455 15 E N -0.385 119.818 120.200 0.004 0.000 2.170 15 E HA -0.060 4.290 4.350 0.000 0.000 0.191 15 E C 2.137 178.740 176.600 0.005 0.000 0.981 15 E CA 0.473 56.876 56.400 0.005 0.000 0.830 15 E CB -0.055 29.648 29.700 0.005 0.000 0.775 15 E HN 0.529 nan 8.360 nan 0.000 0.470 16 R N 1.030 121.533 120.500 0.005 0.000 2.090 16 R HA -0.062 4.278 4.340 0.000 0.000 0.228 16 R C 2.054 178.357 176.300 0.004 0.000 1.110 16 R CA 0.991 57.094 56.100 0.005 0.000 0.973 16 R CB -0.045 30.258 30.300 0.005 0.000 0.869 16 R HN 0.191 nan 8.270 nan 0.000 0.440 17 E N 0.629 120.831 120.200 0.003 0.000 2.106 17 E HA -0.121 4.229 4.350 0.000 0.000 0.192 17 E C 1.996 178.598 176.600 0.002 0.000 0.984 17 E CA 1.054 57.456 56.400 0.002 0.000 0.806 17 E CB -0.015 29.686 29.700 0.002 0.000 0.750 17 E HN 0.340 nan 8.360 nan 0.000 0.458 18 A N 1.372 124.194 122.820 0.003 0.000 1.929 18 A HA -0.178 4.142 4.320 0.000 0.000 0.216 18 A C 2.037 179.623 177.584 0.003 0.000 1.176 18 A CA 1.389 53.427 52.037 0.003 0.000 0.628 18 A CB -0.215 18.787 19.000 0.003 0.000 0.816 18 A HN 0.084 nan 8.150 nan 0.000 0.444 19 E N -0.364 119.838 120.200 0.004 0.000 2.152 19 E HA -0.104 4.246 4.350 0.000 0.000 0.192 19 E C 1.691 178.293 176.600 0.003 0.000 0.983 19 E CA 0.828 57.231 56.400 0.004 0.000 0.818 19 E CB -0.309 29.395 29.700 0.006 0.000 0.758 19 E HN 0.403 nan 8.360 nan 0.000 0.467 20 L N 0.729 121.953 121.223 0.002 0.000 2.007 20 L HA -0.088 4.252 4.340 0.000 0.000 0.205 20 L C 1.611 178.482 176.870 0.001 0.000 1.073 20 L CA 2.014 56.854 54.840 0.001 0.000 0.744 20 L CB -0.619 41.441 42.059 0.001 0.000 0.898 20 L HN 0.072 nan 8.230 nan 0.000 0.435 21 D N -0.342 120.059 120.400 0.001 0.000 2.182 21 D HA -0.199 4.441 4.640 0.000 0.000 0.201 21 D C 1.699 177.999 176.300 0.001 0.000 0.986 21 D CA 1.297 55.298 54.000 0.001 0.000 0.847 21 D CB -0.043 40.758 40.800 0.001 0.000 0.942 21 D HN 0.462 nan 8.370 nan 0.000 0.467 22 D N 0.354 120.755 120.400 0.001 0.000 2.097 22 D HA -0.066 4.574 4.640 0.000 0.000 0.197 22 D C 2.460 178.760 176.300 0.001 0.000 0.984 22 D CA 0.384 54.385 54.000 0.001 0.000 0.826 22 D CB -0.078 40.724 40.800 0.003 0.000 0.973 22 D HN 0.225 nan 8.370 nan 0.000 0.460 23 L N 0.794 122.017 121.223 0.000 0.000 2.046 23 L HA -0.158 4.182 4.340 0.000 0.000 0.208 23 L C 2.505 179.374 176.870 -0.002 0.000 1.077 23 L CA 1.077 55.916 54.840 -0.001 0.000 0.747 23 L CB -0.260 41.798 42.059 -0.002 0.000 0.896 23 L HN -0.044 nan 8.230 nan 0.000 0.432 24 K N -0.604 119.795 120.400 -0.001 0.000 2.113 24 K HA -0.174 4.146 4.320 0.000 0.000 0.208 24 K C 2.062 178.662 176.600 -0.001 0.000 1.047 24 K CA 1.904 58.190 56.287 -0.001 0.000 0.928 24 K CB -0.253 32.246 32.500 -0.001 0.000 0.716 24 K HN 0.316 nan 8.250 nan 0.000 0.446 25 T N 0.732 115.285 114.554 -0.001 0.000 2.737 25 T HA -0.162 4.188 4.350 0.000 0.000 0.265 25 T C 1.725 176.424 174.700 -0.001 0.000 1.038 25 T CA 1.239 63.339 62.100 -0.001 0.000 1.144 25 T CB -0.112 68.756 68.868 0.000 0.000 0.866 25 T HN 0.367 nan 8.240 nan 0.000 0.434 26 E N 0.332 120.531 120.200 -0.001 0.000 2.118 26 E HA -0.160 4.190 4.350 0.000 0.000 0.195 26 E C 2.125 178.724 176.600 -0.002 0.000 0.992 26 E CA 0.837 57.237 56.400 -0.001 0.000 0.804 26 E CB -0.141 29.559 29.700 -0.001 0.000 0.741 26 E HN 0.258 nan 8.360 nan 0.000 0.458 27 L N 0.643 121.864 121.223 -0.002 0.000 2.005 27 L HA -0.140 4.200 4.340 0.000 0.000 0.207 27 L C 2.325 179.194 176.870 -0.002 0.000 1.072 27 L CA 1.429 56.267 54.840 -0.003 0.000 0.744 27 L CB -0.752 41.305 42.059 -0.003 0.000 0.895 27 L HN 0.252 nan 8.230 nan 0.000 0.433 28 L N 0.188 121.410 121.223 -0.002 0.000 2.042 28 L HA -0.244 4.096 4.340 0.000 0.000 0.210 28 L C 2.221 179.090 176.870 -0.001 0.000 1.076 28 L CA 1.823 56.662 54.840 -0.001 0.000 0.749 28 L CB -0.983 41.076 42.059 -0.001 0.000 0.893 28 L HN 0.414 nan 8.230 nan 0.000 0.432 29 N N -0.465 118.234 118.700 -0.001 0.000 2.381 29 N HA -0.081 4.659 4.740 0.000 0.000 0.182 29 N C 1.695 177.204 175.510 -0.001 0.000 1.025 29 N CA 1.173 54.222 53.050 -0.001 0.000 0.888 29 N CB -0.136 38.350 38.487 -0.001 0.000 0.965 29 N HN 0.533 nan 8.380 nan 0.000 0.438 30 A N 1.327 124.146 122.820 -0.002 0.000 1.898 30 A HA 0.003 4.323 4.320 0.000 0.000 0.214 30 A C 2.226 179.809 177.584 -0.002 0.000 1.183 30 A CA 0.643 52.679 52.037 -0.002 0.000 0.622 30 A CB -0.215 18.784 19.000 -0.003 0.000 0.824 30 A HN 0.153 nan 8.150 nan 0.000 0.444 31 R N -0.284 120.215 120.500 -0.002 0.000 2.115 31 R HA -0.035 4.305 4.340 0.000 0.000 0.230 31 R C 2.363 178.662 176.300 -0.001 0.000 1.111 31 R CA 1.060 57.159 56.100 -0.002 0.000 0.976 31 R CB -0.369 29.930 30.300 -0.002 0.000 0.870 31 R HN 0.510 nan 8.270 nan 0.000 0.445 32 A N 0.616 123.435 122.820 -0.001 0.000 1.873 32 A HA -0.081 4.239 4.320 0.000 0.000 0.215 32 A C 2.303 179.886 177.584 -0.001 0.000 1.186 32 A CA 1.114 53.151 52.037 -0.001 0.000 0.616 32 A CB -0.449 18.551 19.000 -0.001 0.000 0.823 32 A HN 0.100 nan 8.150 nan 0.000 0.442 33 V N 0.178 120.091 119.914 -0.001 0.000 2.407 33 V HA -0.302 3.818 4.120 0.000 0.000 0.248 33 V C 2.694 178.787 176.094 -0.001 0.000 1.055 33 V CA 2.315 64.615 62.300 -0.001 0.000 1.049 33 V CB -0.737 31.085 31.823 -0.001 0.000 0.662 33 V HN 0.781 nan 8.190 nan 0.000 0.455 34 Q N -0.128 119.671 119.800 -0.001 0.000 2.083 34 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 34 Q C 2.239 178.239 176.000 -0.001 0.000 0.969 34 Q CA 1.553 57.355 55.803 -0.001 0.000 0.838 34 Q CB -0.247 28.490 28.738 -0.002 0.000 0.900 34 Q HN 0.612 nan 8.270 nan 0.000 0.436 35 A N 0.483 123.302 122.820 -0.001 0.000 2.019 35 A HA -0.016 4.304 4.320 0.000 0.000 0.219 35 A C 1.980 179.563 177.584 -0.001 0.000 1.164 35 A CA 1.416 53.452 52.037 -0.001 0.000 0.644 35 A CB -0.529 18.471 19.000 -0.001 0.000 0.805 35 A HN 0.478 nan 8.150 nan 0.000 0.449 36 A N -1.589 121.230 122.820 -0.001 0.000 2.337 36 A HA 0.440 4.760 4.320 0.000 0.000 0.227 36 A C 1.652 179.236 177.584 -0.001 0.000 1.259 36 A CA 0.976 53.013 52.037 -0.001 0.000 0.870 36 A CB -1.075 17.925 19.000 -0.001 0.000 0.927 36 A HN 1.805 nan 8.150 nan 0.000 0.497 37 G N -1.016 107.783 108.800 -0.001 0.000 2.168 37 G HA2 -0.104 3.856 3.960 0.000 0.000 0.257 37 G HA3 -0.104 3.856 3.960 0.000 0.000 0.257 37 G C 0.738 175.637 174.900 -0.001 0.000 0.997 37 G CA 0.317 45.416 45.100 -0.001 0.000 0.708 37 G HN 1.483 nan 8.290 nan 0.000 0.520 38 G N -0.590 108.210 108.800 -0.001 0.000 2.305 38 G HA2 0.563 4.523 3.960 0.000 0.000 0.243 38 G HA3 0.563 4.523 3.960 0.000 0.000 0.243 38 G C 1.054 175.954 174.900 -0.001 0.000 1.288 38 G CA 0.590 45.690 45.100 -0.001 0.000 0.901 38 G HN 1.391 nan 8.290 nan 0.000 0.516 39 A N 4.265 127.084 122.820 -0.001 0.000 2.147 39 A HA 0.246 4.566 4.320 0.000 0.000 0.211 39 A C 0.204 177.787 177.584 -0.001 0.000 1.160 39 A CA 0.340 52.377 52.037 -0.001 0.000 0.781 39 A CB -0.196 18.803 19.000 -0.001 0.000 0.842 39 A HN 0.573 nan 8.150 nan 0.000 0.475 40 P HA -0.017 nan 4.420 nan 0.000 0.288 40 P C -0.158 177.142 177.300 -0.001 0.000 1.448 40 P CA 0.204 63.303 63.100 -0.001 0.000 0.764 40 P CB -0.494 31.206 31.700 -0.000 0.000 1.472 41 E N 1.049 121.248 120.200 -0.001 0.000 2.435 41 E HA 0.150 4.500 4.350 0.000 0.000 0.254 41 E C 0.423 177.022 176.600 -0.002 0.000 1.289 41 E CA 0.009 56.408 56.400 -0.002 0.000 0.983 41 E CB 0.172 29.871 29.700 -0.002 0.000 1.010 41 E HN 0.105 nan 8.360 nan 0.000 0.509 42 N N 0.389 119.088 118.700 -0.002 0.000 2.658 42 N HA 0.085 4.825 4.740 0.000 0.000 0.238 42 N C -2.430 173.077 175.510 -0.004 0.000 1.495 42 N CA -0.461 52.588 53.050 -0.003 0.000 0.883 42 N CB 0.947 39.432 38.487 -0.002 0.000 1.463 42 N HN 0.176 nan 8.380 nan 0.000 0.531 43 P HA -0.248 nan 4.420 nan 0.000 0.228 43 P C 1.536 178.832 177.300 -0.006 0.000 1.153 43 P CA 1.914 65.012 63.100 -0.005 0.000 0.897 43 P CB 0.165 31.863 31.700 -0.004 0.000 0.782 44 G N -1.213 107.583 108.800 -0.006 0.000 2.450 44 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 44 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 44 G C 1.661 176.555 174.900 -0.011 0.000 1.130 44 G CA 0.664 45.758 45.100 -0.009 0.000 0.760 44 G HN 0.282 nan 8.290 nan 0.000 0.557 45 R N -0.526 119.968 120.500 -0.009 0.000 2.066 45 R HA 0.205 4.545 4.340 0.000 0.000 0.224 45 R C 2.501 178.796 176.300 -0.010 0.000 1.122 45 R CA 0.666 56.760 56.100 -0.010 0.000 0.974 45 R CB -0.447 29.849 30.300 -0.007 0.000 0.871 45 R HN 0.403 nan 8.270 nan 0.000 0.435 46 I N 1.611 122.177 120.570 -0.007 0.000 2.502 46 I HA -0.328 3.842 4.170 0.000 0.000 0.258 46 I C 2.260 178.372 176.117 -0.008 0.000 1.172 46 I CA 1.459 62.755 61.300 -0.007 0.000 1.430 46 I CB 0.020 38.017 38.000 -0.005 0.000 1.086 46 I HN 0.107 nan 8.210 nan 0.000 0.440 47 K N 0.176 120.570 120.400 -0.010 0.000 2.137 47 K HA -0.113 4.207 4.320 0.000 0.000 0.202 47 K C 1.880 178.471 176.600 -0.015 0.000 1.052 47 K CA 0.720 57.000 56.287 -0.011 0.000 0.961 47 K CB 0.107 32.601 32.500 -0.011 0.000 0.741 47 K HN 0.233 nan 8.250 nan 0.000 0.452 48 E N 1.184 121.373 120.200 -0.017 0.000 2.072 48 E HA -0.122 4.228 4.350 0.000 0.000 0.190 48 E C 2.091 178.678 176.600 -0.021 0.000 0.982 48 E CA 0.688 57.074 56.400 -0.024 0.000 0.803 48 E CB -0.133 29.551 29.700 -0.027 0.000 0.755 48 E HN 0.328 nan 8.360 nan 0.000 0.453 49 L N 0.599 121.813 121.223 -0.015 0.000 2.081 49 L HA -0.218 4.122 4.340 0.000 0.000 0.212 49 L C 2.631 179.494 176.870 -0.011 0.000 1.080 49 L CA 1.332 56.165 54.840 -0.012 0.000 0.754 49 L CB -0.293 41.761 42.059 -0.008 0.000 0.893 49 L HN 0.073 nan 8.230 nan 0.000 0.433 50 R N -0.138 120.355 120.500 -0.011 0.000 2.066 50 R HA -0.136 4.204 4.340 0.000 0.000 0.232 50 R C 2.332 178.625 176.300 -0.012 0.000 1.131 50 R CA 1.171 57.265 56.100 -0.010 0.000 0.955 50 R CB -0.230 30.064 30.300 -0.009 0.000 0.851 50 R HN 0.332 nan 8.270 nan 0.000 0.432 51 K N 0.575 120.966 120.400 -0.016 0.000 2.026 51 K HA -0.076 4.244 4.320 0.000 0.000 0.208 51 K C 2.258 178.846 176.600 -0.020 0.000 1.048 51 K CA 1.296 57.572 56.287 -0.019 0.000 0.929 51 K CB -0.202 32.283 32.500 -0.025 0.000 0.713 51 K HN 0.132 nan 8.250 nan 0.000 0.439 52 A N 1.859 124.666 122.820 -0.022 0.000 1.873 52 A HA -0.205 4.115 4.320 0.000 0.000 0.218 52 A C 2.132 179.709 177.584 -0.012 0.000 1.193 52 A CA 1.601 53.626 52.037 -0.020 0.000 0.629 52 A CB -0.799 18.189 19.000 -0.020 0.000 0.826 52 A HN 0.219 nan 8.150 nan 0.000 0.447 53 I N -0.328 120.237 120.570 -0.010 0.000 2.335 53 I HA -0.305 3.865 4.170 0.000 0.000 0.251 53 I C 2.884 178.997 176.117 -0.006 0.000 1.129 53 I CA 1.001 62.297 61.300 -0.006 0.000 1.402 53 I CB -0.364 37.633 38.000 -0.005 0.000 1.069 53 I HN 0.397 nan 8.210 nan 0.000 0.424 54 A N 0.971 123.787 122.820 -0.007 0.000 1.898 54 A HA -0.151 4.169 4.320 0.000 0.000 0.216 54 A C 2.428 180.009 177.584 -0.006 0.000 1.181 54 A CA 1.127 53.161 52.037 -0.006 0.000 0.620 54 A CB -0.416 18.579 19.000 -0.008 0.000 0.819 54 A HN 0.299 nan 8.150 nan 0.000 0.442 55 R N -0.439 120.057 120.500 -0.007 0.000 2.073 55 R HA -0.052 4.288 4.340 0.000 0.000 0.234 55 R C 2.042 178.342 176.300 -0.001 0.000 1.134 55 R CA 1.611 57.708 56.100 -0.005 0.000 0.952 55 R CB -0.612 29.683 30.300 -0.009 0.000 0.850 55 R HN 0.549 nan 8.270 nan 0.000 0.433 56 I N 1.241 121.810 120.570 -0.001 0.000 2.163 56 I HA -0.295 3.875 4.170 0.000 0.000 0.243 56 I C 2.328 178.446 176.117 0.001 0.000 1.085 56 I CA 1.514 62.815 61.300 0.002 0.000 1.347 56 I CB -0.256 37.745 38.000 0.002 0.000 1.044 56 I HN 0.149 nan 8.210 nan 0.000 0.408 57 K N 0.094 120.494 120.400 -0.000 0.000 2.097 57 K HA -0.137 4.183 4.320 0.000 0.000 0.206 57 K C 2.105 178.705 176.600 0.000 0.000 1.049 57 K CA 1.810 58.097 56.287 -0.000 0.000 0.933 57 K CB -0.252 32.247 32.500 -0.001 0.000 0.717 57 K HN 0.341 nan 8.250 nan 0.000 0.442 58 T N 1.815 116.369 114.554 0.000 0.000 2.737 58 T HA -0.086 4.264 4.350 0.000 0.000 0.265 58 T C 1.845 176.546 174.700 0.002 0.000 1.038 58 T CA 0.940 63.041 62.100 0.001 0.000 1.144 58 T CB -0.056 68.812 68.868 0.000 0.000 0.866 58 T HN 0.044 nan 8.240 nan 0.000 0.434 59 I N 1.827 122.399 120.570 0.003 0.000 2.179 59 I HA -0.164 4.006 4.170 0.000 0.000 0.242 59 I C 2.584 178.703 176.117 0.004 0.000 1.088 59 I CA 1.435 62.738 61.300 0.005 0.000 1.357 59 I CB -1.519 36.485 38.000 0.007 0.000 1.051 59 I HN 0.384 nan 8.210 nan 0.000 0.409 60 Q N 0.559 120.361 119.800 0.003 0.000 2.173 60 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 60 Q C 2.298 178.299 176.000 0.002 0.000 0.989 60 Q CA 1.829 57.634 55.803 0.003 0.000 0.872 60 Q CB -0.518 28.221 28.738 0.002 0.000 0.909 60 Q HN 0.668 nan 8.270 nan 0.000 0.420 61 G N 1.038 109.840 108.800 0.002 0.000 2.394 61 G HA2 -0.239 3.721 3.960 0.000 0.000 0.214 61 G HA3 -0.239 3.721 3.960 0.000 0.000 0.214 61 G C 1.098 176.000 174.900 0.002 0.000 1.176 61 G CA 0.601 45.702 45.100 0.002 0.000 0.786 61 G HN 0.333 nan 8.290 nan 0.000 0.533 62 E N 0.608 120.809 120.200 0.002 0.000 2.085 62 E HA -0.125 4.225 4.350 0.000 0.000 0.194 62 E C 2.319 178.921 176.600 0.003 0.000 0.994 62 E CA 1.066 57.467 56.400 0.003 0.000 0.801 62 E CB -0.061 29.641 29.700 0.003 0.000 0.743 62 E HN 0.357 nan 8.360 nan 0.000 0.453 63 E N -0.460 119.742 120.200 0.003 0.000 2.285 63 E HA -0.039 4.311 4.350 0.000 0.000 0.194 63 E C 1.333 177.935 176.600 0.002 0.000 0.997 63 E CA 0.848 57.250 56.400 0.003 0.000 0.845 63 E CB 0.336 30.038 29.700 0.004 0.000 0.782 63 E HN 0.423 nan 8.360 nan 0.000 0.491 64 G N 1.593 110.394 108.800 0.002 0.000 2.131 64 G HA2 -0.194 3.766 3.960 0.000 0.000 0.201 64 G HA3 -0.194 3.766 3.960 0.000 0.000 0.201 64 G C -0.450 174.451 174.900 0.002 0.000 1.000 64 G CA 0.093 45.194 45.100 0.002 0.000 0.680 64 G HN 0.318 nan 8.290 nan 0.000 0.514 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000