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 1ptx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKDGYIVDDV NcTYFcGRNA YcNEEcTKLK GESGYcQWAS PYGNAcYcYK DATA SEQUENCE LPDHVRTKGP GRcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 2 K N -0.099 120.267 120.400 -0.058 0.000 2.555 2 K HA 0.814 5.129 4.320 -0.008 0.000 0.279 2 K C -1.919 174.625 176.600 -0.093 0.000 0.986 2 K CA -0.865 55.389 56.287 -0.055 0.000 0.880 2 K CB 2.533 34.991 32.500 -0.069 0.000 1.474 2 K HN 0.651 nan 8.250 nan 0.000 0.433 3 D N -0.526 119.813 120.400 -0.102 0.000 2.299 3 D HA 0.748 5.383 4.640 -0.008 0.000 0.243 3 D C -0.047 175.975 176.300 -0.464 0.000 0.982 3 D CA -0.029 53.817 54.000 -0.256 0.000 0.924 3 D CB 1.818 42.576 40.800 -0.069 0.000 1.238 3 D HN 0.892 nan 8.370 nan 0.000 0.484 4 G N -0.450 107.754 108.800 -0.994 0.000 2.341 4 G HA2 0.175 4.130 3.960 -0.008 0.000 0.293 4 G HA3 0.175 4.130 3.960 -0.008 0.000 0.293 4 G C -1.920 172.386 174.900 -0.990 0.000 1.298 4 G CA -0.994 43.550 45.100 -0.925 0.000 0.868 4 G HN 0.242 nan 8.290 nan 0.000 0.540 5 Y N 1.034 121.110 120.300 -0.373 0.000 2.436 5 Y HA 0.427 4.974 4.550 -0.006 0.000 0.343 5 Y C 1.645 177.421 175.900 -0.207 0.000 1.008 5 Y CA -0.284 57.684 58.100 -0.219 0.000 1.241 5 Y CB 0.407 38.855 38.460 -0.020 0.000 1.153 5 Y HN 0.566 nan 8.280 nan 0.000 0.521 6 I N 3.083 123.585 120.570 -0.114 0.000 2.696 6 I HA 0.509 4.674 4.170 -0.008 0.000 0.284 6 I C -0.086 176.095 176.117 0.107 0.000 1.129 6 I CA -0.754 60.481 61.300 -0.108 0.000 1.410 6 I CB 0.499 38.288 38.000 -0.351 0.000 1.399 6 I HN 0.330 nan 8.210 nan 0.000 0.579 7 V N 0.989 120.989 119.914 0.144 0.000 3.160 7 V HA 0.589 4.704 4.120 -0.008 0.000 0.310 7 V C -0.646 175.559 176.094 0.186 0.000 1.181 7 V CA -0.853 61.551 62.300 0.175 0.000 1.047 7 V CB 1.617 33.456 31.823 0.026 0.000 1.068 7 V HN 0.957 nan 8.190 nan 0.000 0.441 8 D N -0.089 120.347 120.400 0.061 0.000 2.425 8 D HA 0.171 4.806 4.640 -0.008 0.000 0.274 8 D C 0.528 176.834 176.300 0.009 0.000 1.242 8 D CA -0.112 53.892 54.000 0.006 0.000 1.060 8 D CB 0.125 40.873 40.800 -0.088 0.000 1.112 8 D HN 0.541 nan 8.370 nan 0.000 0.561 9 D N -1.358 119.039 120.400 -0.004 0.000 2.348 9 D HA -0.055 4.580 4.640 -0.008 0.000 0.216 9 D C 1.204 177.496 176.300 -0.012 0.000 0.970 9 D CA 0.790 54.788 54.000 -0.003 0.000 0.889 9 D CB 0.135 40.932 40.800 -0.004 0.000 0.912 9 D HN 0.341 nan 8.370 nan 0.000 0.524 10 V N -2.195 117.706 119.914 -0.022 0.000 3.085 10 V HA 0.318 4.433 4.120 -0.008 0.000 0.345 10 V C 0.361 176.436 176.094 -0.031 0.000 1.397 10 V CA -0.451 61.834 62.300 -0.025 0.000 1.165 10 V CB -0.319 31.487 31.823 -0.027 0.000 1.153 10 V HN -0.054 nan 8.190 nan 0.000 0.495 11 N N -0.667 118.014 118.700 -0.033 0.000 2.818 11 N HA -0.175 4.560 4.740 -0.008 0.000 0.250 11 N C -0.359 175.107 175.510 -0.073 0.000 1.108 11 N CA 1.017 54.037 53.050 -0.051 0.000 0.745 11 N CB -1.837 36.619 38.487 -0.051 0.000 1.104 11 N HN 0.765 nan 8.380 nan 0.000 0.557 12 c N 1.289 119.854 118.600 -0.059 0.000 2.273 12 c HA 0.613 5.178 4.570 -0.008 0.000 0.328 12 c C 1.233 175.299 174.090 -0.039 0.000 1.275 12 c CA -0.360 55.931 56.329 -0.063 0.000 1.704 12 c CB -0.260 42.208 42.510 -0.070 0.000 2.326 12 c HN 0.503 nan 8.230 nan 0.000 0.517 13 T N 0.530 115.065 114.554 -0.031 0.000 2.748 13 T HA 0.205 4.551 4.350 -0.008 0.000 0.304 13 T C -0.617 174.176 174.700 0.154 0.000 1.041 13 T CA -0.087 62.062 62.100 0.082 0.000 1.033 13 T CB 0.341 69.213 68.868 0.007 0.000 0.995 13 T HN 0.511 nan 8.240 nan 0.000 0.536 14 Y N 0.971 121.300 120.300 0.048 0.000 2.425 14 Y HA 0.395 4.941 4.550 -0.007 0.000 0.347 14 Y C 0.303 176.269 175.900 0.110 0.000 0.976 14 Y CA -1.678 56.480 58.100 0.098 0.000 1.190 14 Y CB -0.078 38.432 38.460 0.085 0.000 1.136 14 Y HN 0.673 nan 8.280 nan 0.000 0.517 15 F N 4.886 124.907 119.950 0.118 0.000 2.553 15 F HA 0.390 4.913 4.527 -0.007 0.000 0.356 15 F C 0.301 176.131 175.800 0.051 0.000 1.142 15 F CA -0.679 57.334 58.000 0.021 0.000 1.322 15 F CB 0.249 39.209 39.000 -0.068 0.000 1.126 15 F HN 0.619 nan 8.300 nan 0.000 0.599 16 c N 2.821 120.613 118.600 -1.347 0.000 3.311 16 c HA 0.814 5.379 4.570 -0.008 0.000 0.325 16 c C 0.350 173.789 174.090 -1.085 0.000 1.352 16 c CA -0.036 55.795 56.329 -0.830 0.000 1.308 16 c CB 1.423 43.831 42.510 -0.170 0.000 1.619 16 c HN 1.057 nan 8.230 nan 0.000 0.469 17 G N -0.064 108.459 108.800 -0.462 0.000 2.649 17 G HA2 0.388 4.343 3.960 -0.008 0.000 0.199 17 G HA3 0.388 4.343 3.960 -0.008 0.000 0.199 17 G C 0.249 175.313 174.900 0.274 0.000 1.085 17 G CA -0.154 44.883 45.100 -0.105 0.000 0.804 17 G HN 0.783 nan 8.290 nan 0.000 0.671 18 R N 0.550 121.156 120.500 0.176 0.000 2.670 18 R HA 0.360 4.695 4.340 -0.008 0.000 0.289 18 R C 0.249 176.699 176.300 0.249 0.000 0.965 18 R CA -0.862 55.381 56.100 0.239 0.000 0.899 18 R CB 1.395 31.806 30.300 0.186 0.000 1.173 18 R HN -0.085 nan 8.270 nan 0.000 0.456 19 N N 1.547 120.392 118.700 0.242 0.000 2.120 19 N HA -0.159 4.576 4.740 -0.008 0.000 0.188 19 N C 1.552 177.170 175.510 0.180 0.000 1.024 19 N CA 1.674 54.863 53.050 0.233 0.000 0.852 19 N CB -0.233 38.394 38.487 0.233 0.000 1.003 19 N HN 0.669 nan 8.380 nan 0.000 0.424 20 A N 0.385 123.302 122.820 0.162 0.000 1.940 20 A HA -0.203 4.112 4.320 -0.008 0.000 0.219 20 A C 2.145 179.805 177.584 0.127 0.000 1.176 20 A CA 1.174 53.287 52.037 0.126 0.000 0.631 20 A CB -0.949 18.120 19.000 0.115 0.000 0.814 20 A HN 0.437 nan 8.150 nan 0.000 0.446 21 Y N 0.169 120.502 120.300 0.055 0.000 2.145 21 Y HA -0.283 4.262 4.550 -0.007 0.000 0.286 21 Y C 2.517 178.429 175.900 0.020 0.000 1.145 21 Y CA 1.628 59.752 58.100 0.041 0.000 1.148 21 Y CB -0.872 37.611 38.460 0.040 0.000 0.981 21 Y HN 0.359 nan 8.280 nan 0.000 0.507 22 c N 0.966 119.514 118.600 -0.086 0.000 2.440 22 c HA -0.173 4.392 4.570 -0.008 0.000 0.278 22 c C 2.734 176.714 174.090 -0.183 0.000 1.295 22 c CA 1.363 57.559 56.329 -0.222 0.000 1.738 22 c CB -1.605 40.857 42.510 -0.080 0.000 1.987 22 c HN 0.701 nan 8.230 nan 0.000 0.492 23 N N 0.717 119.386 118.700 -0.051 0.000 2.104 23 N HA -0.169 4.567 4.740 -0.008 0.000 0.190 23 N C 1.672 177.134 175.510 -0.080 0.000 1.024 23 N CA 1.394 54.430 53.050 -0.023 0.000 0.853 23 N CB -0.126 38.385 38.487 0.040 0.000 1.008 23 N HN 0.627 nan 8.380 nan 0.000 0.424 24 E N 0.237 120.372 120.200 -0.107 0.000 2.047 24 E HA -0.142 4.204 4.350 -0.008 0.000 0.191 24 E C 1.800 178.290 176.600 -0.183 0.000 0.987 24 E CA 0.835 57.167 56.400 -0.113 0.000 0.799 24 E CB 0.058 29.705 29.700 -0.088 0.000 0.752 24 E HN 0.324 nan 8.360 nan 0.000 0.449 25 E N 0.185 120.185 120.200 -0.333 0.000 2.110 25 E HA -0.167 4.178 4.350 -0.008 0.000 0.193 25 E C 2.206 178.627 176.600 -0.298 0.000 0.988 25 E CA 0.705 56.894 56.400 -0.351 0.000 0.804 25 E CB -0.416 28.949 29.700 -0.559 0.000 0.745 25 E HN 0.333 nan 8.360 nan 0.000 0.458 26 c N 0.654 119.091 118.600 -0.272 0.000 2.446 26 c HA -0.088 4.477 4.570 -0.008 0.000 0.277 26 c C 2.953 176.961 174.090 -0.137 0.000 1.275 26 c CA 1.582 57.779 56.329 -0.220 0.000 1.727 26 c CB -1.203 41.203 42.510 -0.173 0.000 2.010 26 c HN 0.594 nan 8.230 nan 0.000 0.486 27 T N -0.875 113.618 114.554 -0.101 0.000 2.985 27 T HA -0.086 4.260 4.350 -0.008 0.000 0.266 27 T C 1.617 176.285 174.700 -0.054 0.000 1.076 27 T CA 0.996 63.061 62.100 -0.059 0.000 1.135 27 T CB -0.350 68.496 68.868 -0.035 0.000 0.890 27 T HN 0.541 nan 8.240 nan 0.000 0.480 28 K N 0.945 121.305 120.400 -0.067 0.000 2.152 28 K HA 0.093 4.409 4.320 -0.008 0.000 0.206 28 K C 1.803 178.384 176.600 -0.032 0.000 1.048 28 K CA 1.103 57.365 56.287 -0.041 0.000 0.933 28 K CB -0.367 32.109 32.500 -0.040 0.000 0.721 28 K HN 0.399 nan 8.250 nan 0.000 0.447 29 L N 0.663 121.851 121.223 -0.059 0.000 2.612 29 L HA 0.050 4.385 4.340 -0.008 0.000 0.230 29 L C 0.060 176.905 176.870 -0.042 0.000 1.140 29 L CA 0.097 54.909 54.840 -0.047 0.000 0.896 29 L CB -0.016 41.989 42.059 -0.091 0.000 1.065 29 L HN 0.107 nan 8.230 nan 0.000 0.447 30 K N -1.022 119.356 120.400 -0.037 0.000 3.423 30 K HA -0.122 4.193 4.320 -0.008 0.000 0.306 30 K C 0.590 177.160 176.600 -0.049 0.000 1.331 30 K CA 0.768 57.038 56.287 -0.028 0.000 0.905 30 K CB -2.229 30.270 32.500 -0.001 0.000 1.332 30 K HN 0.467 nan 8.250 nan 0.000 0.473 31 G N 0.754 109.512 108.800 -0.068 0.000 2.616 31 G HA2 0.196 4.152 3.960 -0.008 0.000 0.268 31 G HA3 0.196 4.152 3.960 -0.008 0.000 0.268 31 G C 0.941 175.827 174.900 -0.022 0.000 1.213 31 G CA 0.196 45.258 45.100 -0.062 0.000 0.926 31 G HN 0.233 nan 8.290 nan 0.000 0.523 32 E N -1.050 119.157 120.200 0.011 0.000 2.046 32 E HA 0.021 4.366 4.350 -0.008 0.000 0.190 32 E C 0.969 177.597 176.600 0.047 0.000 0.982 32 E CA 1.300 57.718 56.400 0.030 0.000 0.800 32 E CB 0.114 29.844 29.700 0.051 0.000 0.756 32 E HN 0.514 nan 8.360 nan 0.000 0.449 33 S N -2.237 113.521 115.700 0.097 0.000 2.656 33 S HA 0.682 5.148 4.470 -0.008 0.000 0.265 33 S C -0.277 174.437 174.600 0.191 0.000 1.132 33 S CA -0.573 57.703 58.200 0.127 0.000 0.819 33 S CB 1.568 64.858 63.200 0.150 0.000 1.119 33 S HN 0.346 nan 8.310 nan 0.000 0.476 34 G N -0.438 108.484 108.800 0.204 0.000 2.495 34 G HA2 0.683 4.638 3.960 -0.008 0.000 0.294 34 G HA3 0.683 4.638 3.960 -0.008 0.000 0.294 34 G C -1.875 173.194 174.900 0.282 0.000 1.397 34 G CA -0.044 45.174 45.100 0.197 0.000 0.790 34 G HN 1.953 nan 8.290 nan 0.000 0.486 35 Y N -2.545 117.803 120.300 0.081 0.000 2.705 35 Y HA 0.706 5.252 4.550 -0.006 0.000 0.332 35 Y C -0.615 175.350 175.900 0.107 0.000 1.221 35 Y CA -1.924 56.239 58.100 0.106 0.000 1.059 35 Y CB 1.027 39.569 38.460 0.137 0.000 1.298 35 Y HN 0.875 nan 8.280 nan 0.000 0.459 36 c N 3.290 121.955 118.600 0.109 0.000 2.281 36 c HA 0.451 5.017 4.570 -0.008 0.000 0.336 36 c C -0.072 174.085 174.090 0.112 0.000 1.217 36 c CA -0.204 56.144 56.329 0.031 0.000 1.730 36 c CB -1.164 41.430 42.510 0.140 0.000 2.338 36 c HN 0.779 nan 8.230 nan 0.000 0.521 37 Q N 5.587 125.338 119.800 -0.083 0.000 2.344 37 Q HA 0.298 4.633 4.340 -0.008 0.000 0.253 37 Q C -0.930 175.183 176.000 0.188 0.000 1.050 37 Q CA 0.183 56.084 55.803 0.163 0.000 0.912 37 Q CB 0.122 28.949 28.738 0.149 0.000 1.258 37 Q HN 0.769 nan 8.270 nan 0.000 0.443 38 W N 3.227 124.589 121.300 0.104 0.000 2.170 38 W HA 0.377 5.032 4.660 -0.008 0.000 0.336 38 W C 0.970 177.530 176.519 0.067 0.000 1.283 38 W CA 0.509 57.895 57.345 0.067 0.000 1.224 38 W CB 0.626 30.123 29.460 0.062 0.000 1.132 38 W HN 0.849 nan 8.180 nan 0.000 0.571 39 A N 2.146 125.092 122.820 0.210 0.000 2.745 39 A HA -0.190 4.126 4.320 -0.008 0.000 0.296 39 A C 0.878 178.499 177.584 0.061 0.000 1.500 39 A CA 0.933 53.050 52.037 0.133 0.000 0.766 39 A CB -2.165 16.936 19.000 0.168 0.000 1.030 39 A HN 0.874 nan 8.150 nan 0.000 0.489 40 S N -1.234 114.479 115.700 0.021 0.000 2.626 40 S HA 0.576 5.042 4.470 -0.008 0.000 0.257 40 S C -0.870 173.570 174.600 -0.267 0.000 1.288 40 S CA -0.459 57.690 58.200 -0.085 0.000 0.980 40 S CB 0.307 63.447 63.200 -0.100 0.000 0.975 40 S HN 0.192 nan 8.310 nan 0.000 0.577 41 P HA 0.025 nan 4.420 nan 0.000 0.228 41 P C -0.120 176.792 177.300 -0.647 0.000 1.151 41 P CA 1.042 63.760 63.100 -0.637 0.000 0.770 41 P CB -0.206 30.989 31.700 -0.842 0.000 0.786 42 Y N -1.432 118.786 120.300 -0.136 0.000 2.607 42 Y HA 0.500 5.045 4.550 -0.008 0.000 0.266 42 Y C 1.660 177.555 175.900 -0.007 0.000 1.178 42 Y CA -0.174 57.872 58.100 -0.091 0.000 1.226 42 Y CB -0.450 37.917 38.460 -0.156 0.000 1.144 42 Y HN -0.052 nan 8.280 nan 0.000 0.528 43 G N 0.682 109.503 108.800 0.035 0.000 2.615 43 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.218 43 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.218 43 G C -0.703 174.213 174.900 0.027 0.000 1.339 43 G CA -0.958 44.190 45.100 0.080 0.000 0.884 43 G HN 0.215 nan 8.290 nan 0.000 0.559 44 N N 1.292 119.960 118.700 -0.052 0.000 2.483 44 N HA 0.556 5.292 4.740 -0.008 0.000 0.264 44 N C 0.391 175.799 175.510 -0.170 0.000 1.197 44 N CA 1.057 53.919 53.050 -0.314 0.000 0.927 44 N CB 1.192 39.170 38.487 -0.849 0.000 1.065 44 N HN 1.522 nan 8.380 nan 0.000 0.461 45 A N 1.344 124.122 122.820 -0.070 0.000 2.547 45 A HA 0.468 4.783 4.320 -0.008 0.000 0.297 45 A C -0.612 177.032 177.584 0.100 0.000 1.056 45 A CA -0.696 51.389 52.037 0.081 0.000 0.688 45 A CB 0.731 19.846 19.000 0.190 0.000 1.282 45 A HN 0.676 nan 8.150 nan 0.000 0.400 46 c N 1.111 119.756 118.600 0.075 0.000 2.637 46 c HA 0.462 5.028 4.570 -0.008 0.000 0.418 46 c C -0.109 173.920 174.090 -0.102 0.000 1.319 46 c CA 0.396 56.680 56.329 -0.075 0.000 1.949 46 c CB -0.985 41.427 42.510 -0.162 0.000 2.639 46 c HN 0.704 nan 8.230 nan 0.000 0.594 47 Y N 1.796 121.785 120.300 -0.518 0.000 2.376 47 Y HA 0.562 5.107 4.550 -0.009 0.000 0.340 47 Y C -0.133 175.408 175.900 -0.599 0.000 0.965 47 Y CA -0.467 57.205 58.100 -0.714 0.000 1.078 47 Y CB 0.809 38.648 38.460 -1.036 0.000 1.193 47 Y HN 0.794 nan 8.280 nan 0.000 0.452 48 c N 5.119 123.228 118.600 -0.818 0.000 2.614 48 c HA 0.558 5.123 4.570 -0.008 0.000 0.320 48 c C -1.192 172.528 174.090 -0.617 0.000 1.200 48 c CA -1.056 54.964 56.329 -0.515 0.000 1.700 48 c CB 0.615 42.896 42.510 -0.382 0.000 2.275 48 c HN 0.763 nan 8.230 nan 0.000 0.492 49 Y N 0.690 120.941 120.300 -0.082 0.000 2.387 49 Y HA 0.414 4.962 4.550 -0.003 0.000 0.336 49 Y C 0.820 176.678 175.900 -0.070 0.000 1.067 49 Y CA -0.596 57.483 58.100 -0.035 0.000 1.114 49 Y CB 0.820 39.310 38.460 0.049 0.000 1.208 49 Y HN 0.716 nan 8.280 nan 0.000 0.458 50 K N 1.722 122.177 120.400 0.092 0.000 3.150 50 K HA -0.210 4.105 4.320 -0.008 0.000 0.267 50 K C -0.949 175.625 176.600 -0.043 0.000 1.028 50 K CA 0.208 56.508 56.287 0.022 0.000 0.753 50 K CB -1.745 30.780 32.500 0.042 0.000 1.288 50 K HN 0.569 nan 8.250 nan 0.000 0.473 51 L N 0.499 121.662 121.223 -0.100 0.000 2.464 51 L HA 0.221 4.557 4.340 -0.008 0.000 0.264 51 L C -1.666 175.104 176.870 -0.165 0.000 1.199 51 L CA -2.014 52.738 54.840 -0.147 0.000 0.818 51 L CB 0.108 42.053 42.059 -0.191 0.000 1.102 51 L HN -0.083 nan 8.230 nan 0.000 0.473 52 P HA 0.006 nan 4.420 nan 0.000 0.269 52 P C -0.298 176.792 177.300 -0.350 0.000 1.215 52 P CA -0.181 62.726 63.100 -0.323 0.000 0.780 52 P CB 0.475 31.812 31.700 -0.605 0.000 0.898 53 D N 0.254 120.524 120.400 -0.217 0.000 2.263 53 D HA -0.173 4.462 4.640 -0.008 0.000 0.208 53 D C 1.544 177.786 176.300 -0.098 0.000 0.971 53 D CA 1.347 55.275 54.000 -0.121 0.000 0.867 53 D CB -0.419 40.357 40.800 -0.039 0.000 0.929 53 D HN 0.648 nan 8.370 nan 0.000 0.492 54 H N -0.697 118.362 119.070 -0.019 0.000 2.547 54 H HA 0.108 4.660 4.556 -0.007 0.000 0.272 54 H C 0.542 175.858 175.328 -0.020 0.000 0.989 54 H CA 0.009 56.047 56.048 -0.017 0.000 1.214 54 H CB -0.131 29.623 29.762 -0.013 0.000 1.389 54 H HN -0.119 nan 8.280 nan 0.000 0.577 55 V N 2.602 122.422 119.914 -0.158 0.000 2.614 55 V HA 0.045 4.161 4.120 -0.008 0.000 0.291 55 V C 0.853 176.924 176.094 -0.039 0.000 1.049 55 V CA -0.355 61.912 62.300 -0.056 0.000 1.038 55 V CB 1.410 33.141 31.823 -0.153 0.000 0.980 55 V HN 0.358 nan 8.190 nan 0.000 0.481 56 R N 2.881 123.380 120.500 -0.002 0.000 2.389 56 R HA 0.409 4.744 4.340 -0.008 0.000 0.295 56 R C 0.050 176.332 176.300 -0.030 0.000 1.075 56 R CA -0.131 55.964 56.100 -0.009 0.000 1.005 56 R CB 0.822 31.128 30.300 0.011 0.000 0.987 56 R HN 0.965 nan 8.270 nan 0.000 0.452 57 T N 0.817 115.348 114.554 -0.039 0.000 2.940 57 T HA 0.289 4.634 4.350 -0.008 0.000 0.288 57 T C -0.452 174.232 174.700 -0.027 0.000 1.045 57 T CA -1.114 60.959 62.100 -0.046 0.000 1.018 57 T CB 1.356 70.176 68.868 -0.080 0.000 1.151 57 T HN 0.389 nan 8.240 nan 0.000 0.529 58 K N 0.383 120.768 120.400 -0.025 0.000 2.484 58 K HA 0.486 4.801 4.320 -0.008 0.000 0.280 58 K C 0.373 176.946 176.600 -0.044 0.000 1.013 58 K CA 0.430 56.664 56.287 -0.089 0.000 1.029 58 K CB -0.349 32.019 32.500 -0.219 0.000 0.902 58 K HN 0.924 nan 8.250 nan 0.000 0.481 59 G N 3.902 112.668 108.800 -0.056 0.000 3.013 59 G HA2 0.544 4.499 3.960 -0.008 0.000 0.278 59 G HA3 0.544 4.499 3.960 -0.008 0.000 0.278 59 G C -2.595 172.294 174.900 -0.018 0.000 1.353 59 G CA -1.351 43.740 45.100 -0.015 0.000 1.043 59 G HN 0.621 nan 8.290 nan 0.000 0.523 60 P HA 0.443 nan 4.420 nan 0.000 0.272 60 P C 0.138 177.440 177.300 0.003 0.000 1.223 60 P CA 0.710 63.821 63.100 0.019 0.000 0.784 60 P CB 1.110 32.825 31.700 0.025 0.000 0.923 61 G N 0.460 109.267 108.800 0.012 0.000 3.226 61 G HA2 -0.043 3.913 3.960 -0.008 0.000 0.685 61 G HA3 -0.043 3.913 3.960 -0.008 0.000 0.685 61 G C -0.930 173.971 174.900 0.003 0.000 1.207 61 G CA -0.940 44.163 45.100 0.005 0.000 0.877 61 G HN 0.764 nan 8.290 nan 0.000 0.585 62 R N 0.612 121.122 120.500 0.018 0.000 2.357 62 R HA 0.690 5.026 4.340 -0.008 0.000 0.296 62 R C -0.032 176.283 176.300 0.024 0.000 1.052 62 R CA -0.037 56.082 56.100 0.031 0.000 0.988 62 R CB 1.002 31.325 30.300 0.038 0.000 1.025 62 R HN 1.148 nan 8.270 nan 0.000 0.469 63 c N 4.724 123.343 118.600 0.033 0.000 2.551 63 c HA 0.605 5.170 4.570 -0.008 0.000 0.332 63 c C -1.373 172.787 174.090 0.116 0.000 1.139 63 c CA -0.440 55.911 56.329 0.036 0.000 1.328 63 c CB 0.742 43.245 42.510 -0.012 0.000 1.903 63 c HN 1.058 nan 8.230 nan 0.000 0.459 64 H N 0.000 119.062 119.070 -0.013 0.000 2.539 64 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 64 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 64 H CB 0.000 29.766 29.762 0.007 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496