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 3cc4_1_V 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 0.000 174.605 174.700 -0.158 0.000 1.109 1 T CA 0.000 61.992 62.100 -0.180 0.000 1.349 1 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 2 V N 1.742 121.617 119.914 -0.066 0.000 2.725 2 V HA 0.460 4.580 4.120 0.000 0.000 0.247 2 V C 0.985 177.119 176.094 0.066 0.000 1.058 2 V CA 0.785 63.105 62.300 0.032 0.000 1.080 2 V CB 0.027 31.864 31.823 0.024 0.000 0.713 2 V HN 0.473 nan 8.190 nan 0.000 0.465 3 L N 0.816 122.021 121.223 -0.031 0.000 2.262 3 L HA 0.525 4.865 4.340 0.000 0.000 0.288 3 L C -0.392 176.429 176.870 -0.082 0.000 1.035 3 L CA -0.179 54.665 54.840 0.007 0.000 0.820 3 L CB 0.369 42.425 42.059 -0.006 0.000 1.204 3 L HN 0.266 nan 8.230 nan 0.000 0.424 4 H N 2.189 121.259 119.070 -0.000 0.000 2.496 4 H HA 0.356 4.912 4.556 -0.000 0.000 0.342 4 H C 1.132 176.460 175.328 -0.000 0.000 1.170 4 H CA -0.510 55.538 56.048 -0.000 0.000 1.274 4 H CB 1.427 31.189 29.762 -0.000 0.000 1.538 4 H HN 0.386 nan 8.280 nan 0.000 0.542 5 V N 0.657 120.642 119.914 0.119 0.000 2.407 5 V HA -0.261 3.859 4.120 0.000 0.000 0.248 5 V C 2.365 178.495 176.094 0.060 0.000 1.055 5 V CA 2.038 64.376 62.300 0.063 0.000 1.049 5 V CB -0.450 31.399 31.823 0.045 0.000 0.662 5 V HN 0.775 nan 8.190 nan 0.000 0.455 6 Q N 0.160 120.004 119.800 0.072 0.000 2.084 6 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 6 Q C 2.210 178.230 176.000 0.034 0.000 0.978 6 Q CA 1.925 57.752 55.803 0.040 0.000 0.844 6 Q CB -0.062 28.689 28.738 0.022 0.000 0.898 6 Q HN 0.747 nan 8.270 nan 0.000 0.426 7 E N 0.015 120.247 120.200 0.052 0.000 2.204 7 E HA -0.137 4.213 4.350 0.000 0.000 0.194 7 E C 1.893 178.513 176.600 0.034 0.000 0.989 7 E CA 0.939 57.364 56.400 0.041 0.000 0.824 7 E CB 0.022 29.760 29.700 0.063 0.000 0.756 7 E HN 0.474 nan 8.360 nan 0.000 0.477 8 I N 0.454 121.046 120.570 0.036 0.000 2.584 8 I HA -0.128 4.042 4.170 0.000 0.000 0.255 8 I C 2.295 178.423 176.117 0.018 0.000 1.145 8 I CA 0.606 61.920 61.300 0.024 0.000 1.462 8 I CB -0.075 37.938 38.000 0.022 0.000 1.102 8 I HN -0.040 nan 8.210 nan 0.000 0.433 9 R N 0.595 121.106 120.500 0.019 0.000 2.193 9 R HA -0.069 4.271 4.340 0.000 0.000 0.213 9 R C 1.230 177.536 176.300 0.010 0.000 1.055 9 R CA 0.820 56.928 56.100 0.013 0.000 0.995 9 R CB -0.115 30.193 30.300 0.013 0.000 0.893 9 R HN 0.305 nan 8.270 nan 0.000 0.459 10 D N 0.312 120.719 120.400 0.011 0.000 2.317 10 D HA -0.001 4.639 4.640 0.000 0.000 0.211 10 D C 0.753 177.058 176.300 0.007 0.000 0.966 10 D CA 0.719 54.723 54.000 0.007 0.000 0.876 10 D CB 0.185 40.989 40.800 0.006 0.000 0.927 10 D HN 0.127 nan 8.370 nan 0.000 0.519 11 M N 0.087 119.692 119.600 0.009 0.000 2.226 11 M HA 0.051 4.531 4.480 0.000 0.000 0.324 11 M C 0.854 177.158 176.300 0.006 0.000 1.112 11 M CA 0.422 55.727 55.300 0.008 0.000 1.176 11 M CB 1.034 33.640 32.600 0.010 0.000 1.430 11 M HN -0.242 nan 8.290 nan 0.000 0.462 12 T N 1.152 115.709 114.554 0.005 0.000 2.902 12 T HA 0.241 4.591 4.350 0.000 0.000 0.280 12 T C -1.817 172.885 174.700 0.004 0.000 0.992 12 T CA -1.836 60.267 62.100 0.004 0.000 1.015 12 T CB 1.118 69.988 68.868 0.003 0.000 1.044 12 T HN 0.389 nan 8.240 nan 0.000 0.520 13 P HA -0.058 nan 4.420 nan 0.000 0.216 13 P C 0.902 178.204 177.300 0.003 0.000 1.150 13 P CA 1.024 64.126 63.100 0.003 0.000 0.843 13 P CB 0.075 31.777 31.700 0.003 0.000 0.787 14 A N -0.694 122.128 122.820 0.003 0.000 2.067 14 A HA -0.129 4.191 4.320 0.000 0.000 0.217 14 A C 2.023 179.609 177.584 0.003 0.000 1.156 14 A CA 1.152 53.190 52.037 0.003 0.000 0.683 14 A CB -0.798 18.203 19.000 0.002 0.000 0.808 14 A HN 0.175 nan 8.150 nan 0.000 0.455 15 E N -0.635 119.567 120.200 0.004 0.000 2.230 15 E HA -0.038 4.312 4.350 0.000 0.000 0.192 15 E C 2.148 178.751 176.600 0.005 0.000 0.987 15 E CA 0.278 56.681 56.400 0.004 0.000 0.841 15 E CB 0.012 29.715 29.700 0.005 0.000 0.783 15 E HN 0.513 nan 8.360 nan 0.000 0.481 16 R N 0.577 121.080 120.500 0.005 0.000 2.093 16 R HA -0.024 4.316 4.340 0.000 0.000 0.224 16 R C 2.030 178.332 176.300 0.004 0.000 1.101 16 R CA 0.662 56.765 56.100 0.005 0.000 0.979 16 R CB 0.108 30.411 30.300 0.005 0.000 0.877 16 R HN 0.073 nan 8.270 nan 0.000 0.441 17 E N 0.526 120.728 120.200 0.003 0.000 2.150 17 E HA -0.103 4.247 4.350 0.000 0.000 0.193 17 E C 1.804 178.406 176.600 0.002 0.000 0.985 17 E CA 1.089 57.490 56.400 0.002 0.000 0.814 17 E CB 0.088 29.790 29.700 0.002 0.000 0.752 17 E HN 0.293 nan 8.360 nan 0.000 0.466 18 A N 0.906 123.727 122.820 0.003 0.000 1.970 18 A HA -0.123 4.197 4.320 0.000 0.000 0.216 18 A C 2.010 179.596 177.584 0.003 0.000 1.170 18 A CA 1.253 53.292 52.037 0.003 0.000 0.645 18 A CB -0.113 18.889 19.000 0.003 0.000 0.816 18 A HN 0.059 nan 8.150 nan 0.000 0.447 19 E N -0.534 119.668 120.200 0.004 0.000 2.216 19 E HA -0.040 4.310 4.350 0.000 0.000 0.192 19 E C 1.670 178.272 176.600 0.003 0.000 0.988 19 E CA 0.495 56.898 56.400 0.004 0.000 0.834 19 E CB -0.240 29.464 29.700 0.006 0.000 0.772 19 E HN 0.382 nan 8.360 nan 0.000 0.479 20 L N 0.727 121.951 121.223 0.002 0.000 2.056 20 L HA -0.094 4.246 4.340 0.000 0.000 0.207 20 L C 1.573 178.443 176.870 0.000 0.000 1.078 20 L CA 1.893 56.733 54.840 0.001 0.000 0.749 20 L CB -0.377 41.683 42.059 0.001 0.000 0.901 20 L HN 0.107 nan 8.230 nan 0.000 0.433 21 D N -0.657 119.744 120.400 0.001 0.000 2.178 21 D HA -0.162 4.478 4.640 0.000 0.000 0.202 21 D C 1.487 177.787 176.300 0.001 0.000 0.974 21 D CA 1.127 55.127 54.000 0.001 0.000 0.841 21 D CB 0.137 40.938 40.800 0.001 0.000 0.953 21 D HN 0.413 nan 8.370 nan 0.000 0.478 22 D N 0.358 120.759 120.400 0.001 0.000 2.123 22 D HA -0.037 4.603 4.640 0.000 0.000 0.200 22 D C 2.314 178.615 176.300 0.001 0.000 0.976 22 D CA 0.367 54.368 54.000 0.001 0.000 0.831 22 D CB -0.079 40.722 40.800 0.002 0.000 0.974 22 D HN 0.236 nan 8.370 nan 0.000 0.469 23 L N 0.275 121.498 121.223 0.000 0.000 2.240 23 L HA -0.023 4.317 4.340 0.000 0.000 0.211 23 L C 2.295 179.164 176.870 -0.002 0.000 1.106 23 L CA 0.691 55.530 54.840 -0.001 0.000 0.793 23 L CB -0.072 41.986 42.059 -0.002 0.000 0.927 23 L HN -0.084 nan 8.230 nan 0.000 0.446 24 K N -0.494 119.905 120.400 -0.001 0.000 2.155 24 K HA -0.084 4.236 4.320 0.000 0.000 0.203 24 K C 1.989 178.588 176.600 -0.001 0.000 1.052 24 K CA 1.400 57.686 56.287 -0.002 0.000 0.948 24 K CB 0.047 32.546 32.500 -0.001 0.000 0.728 24 K HN 0.236 nan 8.250 nan 0.000 0.448 25 T N 0.535 115.088 114.554 -0.001 0.000 2.896 25 T HA -0.092 4.258 4.350 0.000 0.000 0.263 25 T C 1.591 176.291 174.700 -0.001 0.000 1.050 25 T CA 0.834 62.933 62.100 -0.001 0.000 1.140 25 T CB 0.055 68.923 68.868 -0.000 0.000 0.877 25 T HN 0.305 nan 8.240 nan 0.000 0.457 26 E N 0.413 120.613 120.200 -0.001 0.000 2.150 26 E HA -0.083 4.267 4.350 0.000 0.000 0.193 26 E C 2.055 178.653 176.600 -0.002 0.000 0.985 26 E CA 0.580 56.979 56.400 -0.001 0.000 0.814 26 E CB -0.046 29.653 29.700 -0.001 0.000 0.752 26 E HN 0.254 nan 8.360 nan 0.000 0.466 27 L N 0.608 121.829 121.223 -0.002 0.000 2.072 27 L HA -0.084 4.256 4.340 0.000 0.000 0.205 27 L C 2.180 179.049 176.870 -0.002 0.000 1.079 27 L CA 1.150 55.988 54.840 -0.003 0.000 0.752 27 L CB -0.418 41.639 42.059 -0.003 0.000 0.906 27 L HN 0.183 nan 8.230 nan 0.000 0.436 28 L N -0.131 121.091 121.223 -0.002 0.000 2.093 28 L HA -0.134 4.206 4.340 0.000 0.000 0.208 28 L C 2.075 178.944 176.870 -0.001 0.000 1.085 28 L CA 1.528 56.367 54.840 -0.002 0.000 0.755 28 L CB -0.752 41.306 42.059 -0.001 0.000 0.904 28 L HN 0.359 nan 8.230 nan 0.000 0.435 29 N N -0.570 118.129 118.700 -0.001 0.000 2.409 29 N HA 0.000 4.740 4.740 0.000 0.000 0.179 29 N C 1.700 177.210 175.510 -0.001 0.000 1.032 29 N CA 1.063 54.112 53.050 -0.001 0.000 0.898 29 N CB -0.061 38.426 38.487 -0.001 0.000 0.971 29 N HN 0.460 nan 8.380 nan 0.000 0.441 30 A N 1.117 123.936 122.820 -0.002 0.000 1.903 30 A HA 0.038 4.358 4.320 0.000 0.000 0.213 30 A C 2.172 179.754 177.584 -0.002 0.000 1.185 30 A CA 0.620 52.656 52.037 -0.002 0.000 0.628 30 A CB -0.185 18.813 19.000 -0.003 0.000 0.830 30 A HN 0.115 nan 8.150 nan 0.000 0.446 31 R N -0.410 120.089 120.500 -0.002 0.000 2.237 31 R HA 0.027 4.367 4.340 0.000 0.000 0.219 31 R C 2.167 178.467 176.300 -0.002 0.000 1.080 31 R CA 0.846 56.945 56.100 -0.002 0.000 0.995 31 R CB -0.238 30.061 30.300 -0.002 0.000 0.875 31 R HN 0.518 nan 8.270 nan 0.000 0.462 32 A N 0.266 123.085 122.820 -0.001 0.000 1.935 32 A HA -0.026 4.294 4.320 0.000 0.000 0.214 32 A C 2.138 179.722 177.584 -0.001 0.000 1.178 32 A CA 0.698 52.734 52.037 -0.001 0.000 0.640 32 A CB -0.045 18.955 19.000 -0.001 0.000 0.825 32 A HN 0.092 nan 8.150 nan 0.000 0.447 33 V N 0.047 119.960 119.914 -0.001 0.000 2.667 33 V HA -0.217 3.903 4.120 0.000 0.000 0.252 33 V C 2.544 178.637 176.094 -0.001 0.000 1.065 33 V CA 2.000 64.299 62.300 -0.001 0.000 1.083 33 V CB -0.584 31.238 31.823 -0.001 0.000 0.692 33 V HN 0.731 nan 8.190 nan 0.000 0.468 34 Q N -0.127 119.672 119.800 -0.001 0.000 2.187 34 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 34 Q C 2.200 178.199 176.000 -0.001 0.000 0.957 34 Q CA 1.288 57.090 55.803 -0.001 0.000 0.857 34 Q CB -0.093 28.644 28.738 -0.002 0.000 0.929 34 Q HN 0.630 nan 8.270 nan 0.000 0.453 35 A N 0.201 123.020 122.820 -0.001 0.000 2.014 35 A HA 0.080 4.400 4.320 0.000 0.000 0.218 35 A C 1.973 179.557 177.584 -0.001 0.000 1.163 35 A CA 1.184 53.220 52.037 -0.001 0.000 0.652 35 A CB -0.312 18.687 19.000 -0.001 0.000 0.808 35 A HN 0.430 nan 8.150 nan 0.000 0.449 36 A N -1.622 121.198 122.820 -0.001 0.000 2.251 36 A HA 0.429 4.749 4.320 0.000 0.000 0.209 36 A C 1.664 179.247 177.584 -0.001 0.000 1.187 36 A CA 1.041 53.078 52.037 -0.001 0.000 0.823 36 A CB -0.834 18.166 19.000 -0.001 0.000 0.846 36 A HN 1.789 nan 8.150 nan 0.000 0.486 37 G N -0.998 107.801 108.800 -0.001 0.000 2.176 37 G HA2 -0.040 3.920 3.960 0.000 0.000 0.252 37 G HA3 -0.040 3.920 3.960 0.000 0.000 0.252 37 G C 0.625 175.524 174.900 -0.001 0.000 1.024 37 G CA 0.251 45.350 45.100 -0.001 0.000 0.755 37 G HN 1.358 nan 8.290 nan 0.000 0.507 38 G N -1.051 107.749 108.800 -0.001 0.000 2.406 38 G HA2 0.637 4.597 3.960 0.000 0.000 0.251 38 G HA3 0.637 4.597 3.960 0.000 0.000 0.251 38 G C 0.999 175.899 174.900 -0.001 0.000 1.271 38 G CA 0.479 45.579 45.100 -0.001 0.000 0.859 38 G HN 1.334 nan 8.290 nan 0.000 0.540 39 A N 3.328 126.148 122.820 -0.001 0.000 2.063 39 A HA 0.265 4.585 4.320 0.000 0.000 0.211 39 A C 0.012 177.596 177.584 -0.001 0.000 1.177 39 A CA 0.315 52.351 52.037 -0.001 0.000 0.759 39 A CB -0.251 18.748 19.000 -0.001 0.000 0.857 39 A HN 0.560 nan 8.150 nan 0.000 0.468 40 P HA 0.098 nan 4.420 nan 0.000 0.269 40 P C -0.372 176.927 177.300 -0.001 0.000 1.601 40 P CA 0.186 63.286 63.100 -0.000 0.000 0.831 40 P CB -0.403 31.297 31.700 -0.000 0.000 1.688 41 E N 0.724 120.923 120.200 -0.001 0.000 2.602 41 E HA 0.323 4.673 4.350 0.000 0.000 0.255 41 E C 0.244 176.844 176.600 -0.001 0.000 1.268 41 E CA -0.710 55.690 56.400 -0.001 0.000 1.007 41 E CB 0.454 30.153 29.700 -0.002 0.000 1.208 41 E HN 0.032 nan 8.360 nan 0.000 0.584 42 N N 0.623 119.322 118.700 -0.002 0.000 2.685 42 N HA 0.149 4.889 4.740 0.000 0.000 0.252 42 N C -2.377 173.131 175.510 -0.003 0.000 1.261 42 N CA -0.873 52.176 53.050 -0.002 0.000 0.768 42 N CB 1.563 40.049 38.487 -0.002 0.000 1.304 42 N HN 0.177 nan 8.380 nan 0.000 0.536 43 P HA -0.085 nan 4.420 nan 0.000 0.222 43 P C 1.308 178.605 177.300 -0.005 0.000 1.142 43 P CA 0.983 64.081 63.100 -0.004 0.000 0.788 43 P CB 0.353 32.051 31.700 -0.003 0.000 0.767 44 G N -1.117 107.680 108.800 -0.006 0.000 2.603 44 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 44 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 44 G C 1.657 176.551 174.900 -0.010 0.000 1.140 44 G CA -0.026 45.069 45.100 -0.008 0.000 0.800 44 G HN 0.201 nan 8.290 nan 0.000 0.533 45 R N -0.151 120.344 120.500 -0.008 0.000 2.119 45 R HA 0.238 4.578 4.340 0.000 0.000 0.222 45 R C 2.220 178.514 176.300 -0.009 0.000 1.088 45 R CA 0.442 56.536 56.100 -0.009 0.000 0.984 45 R CB -0.204 30.092 30.300 -0.007 0.000 0.884 45 R HN 0.381 nan 8.270 nan 0.000 0.447 46 I N 0.930 121.495 120.570 -0.008 0.000 2.614 46 I HA -0.224 3.946 4.170 0.000 0.000 0.258 46 I C 2.129 178.241 176.117 -0.009 0.000 1.189 46 I CA 1.204 62.499 61.300 -0.007 0.000 1.462 46 I CB 0.029 38.026 38.000 -0.005 0.000 1.092 46 I HN 0.120 nan 8.210 nan 0.000 0.442 47 K N 0.370 120.764 120.400 -0.010 0.000 2.098 47 K HA -0.120 4.200 4.320 0.000 0.000 0.203 47 K C 1.797 178.388 176.600 -0.015 0.000 1.051 47 K CA 0.894 57.175 56.287 -0.011 0.000 0.957 47 K CB 0.104 32.597 32.500 -0.011 0.000 0.738 47 K HN 0.216 nan 8.250 nan 0.000 0.447 48 E N 0.915 121.104 120.200 -0.018 0.000 2.274 48 E HA -0.103 4.247 4.350 0.000 0.000 0.194 48 E C 1.988 178.574 176.600 -0.022 0.000 0.996 48 E CA 0.516 56.902 56.400 -0.024 0.000 0.840 48 E CB 0.069 29.752 29.700 -0.029 0.000 0.772 48 E HN 0.343 nan 8.360 nan 0.000 0.491 49 L N 0.265 121.478 121.223 -0.016 0.000 2.109 49 L HA -0.111 4.229 4.340 0.000 0.000 0.207 49 L C 2.529 179.392 176.870 -0.012 0.000 1.086 49 L CA 0.981 55.814 54.840 -0.013 0.000 0.760 49 L CB -0.073 41.980 42.059 -0.009 0.000 0.910 49 L HN 0.005 nan 8.230 nan 0.000 0.437 50 R N -0.394 120.099 120.500 -0.011 0.000 2.090 50 R HA -0.103 4.237 4.340 0.000 0.000 0.228 50 R C 2.232 178.525 176.300 -0.012 0.000 1.110 50 R CA 0.921 57.015 56.100 -0.010 0.000 0.973 50 R CB -0.117 30.177 30.300 -0.009 0.000 0.869 50 R HN 0.273 nan 8.270 nan 0.000 0.440 51 K N 0.390 120.780 120.400 -0.016 0.000 2.097 51 K HA -0.024 4.296 4.320 0.000 0.000 0.205 51 K C 2.109 178.696 176.600 -0.021 0.000 1.050 51 K CA 1.173 57.448 56.287 -0.019 0.000 0.938 51 K CB -0.021 32.463 32.500 -0.025 0.000 0.718 51 K HN 0.120 nan 8.250 nan 0.000 0.442 52 A N 1.386 124.193 122.820 -0.022 0.000 1.930 52 A HA -0.103 4.217 4.320 0.000 0.000 0.217 52 A C 2.049 179.626 177.584 -0.012 0.000 1.175 52 A CA 1.100 53.124 52.037 -0.020 0.000 0.627 52 A CB -0.444 18.544 19.000 -0.020 0.000 0.815 52 A HN 0.154 nan 8.150 nan 0.000 0.443 53 I N -0.346 120.218 120.570 -0.010 0.000 2.394 53 I HA -0.235 3.935 4.170 0.000 0.000 0.251 53 I C 2.881 178.995 176.117 -0.006 0.000 1.136 53 I CA 0.891 62.188 61.300 -0.006 0.000 1.425 53 I CB -0.204 37.793 38.000 -0.005 0.000 1.079 53 I HN 0.362 nan 8.210 nan 0.000 0.425 54 A N 0.769 123.585 122.820 -0.007 0.000 1.898 54 A HA -0.159 4.161 4.320 0.000 0.000 0.216 54 A C 2.386 179.967 177.584 -0.006 0.000 1.181 54 A CA 1.204 53.237 52.037 -0.007 0.000 0.620 54 A CB -0.448 18.547 19.000 -0.008 0.000 0.819 54 A HN 0.271 nan 8.150 nan 0.000 0.442 55 R N -0.540 119.955 120.500 -0.008 0.000 2.081 55 R HA -0.037 4.303 4.340 0.000 0.000 0.235 55 R C 1.960 178.259 176.300 -0.001 0.000 1.131 55 R CA 1.624 57.720 56.100 -0.006 0.000 0.960 55 R CB -0.447 29.847 30.300 -0.011 0.000 0.856 55 R HN 0.578 nan 8.270 nan 0.000 0.436 56 I N 0.739 121.308 120.570 -0.001 0.000 2.252 56 I HA -0.256 3.914 4.170 0.000 0.000 0.245 56 I C 2.090 178.208 176.117 0.001 0.000 1.102 56 I CA 1.345 62.646 61.300 0.001 0.000 1.385 56 I CB -0.180 37.821 38.000 0.001 0.000 1.064 56 I HN 0.090 nan 8.210 nan 0.000 0.414 57 K N 0.177 120.577 120.400 -0.000 0.000 2.147 57 K HA -0.110 4.210 4.320 0.000 0.000 0.205 57 K C 2.051 178.651 176.600 0.000 0.000 1.049 57 K CA 1.625 57.912 56.287 -0.000 0.000 0.936 57 K CB -0.166 32.334 32.500 -0.001 0.000 0.722 57 K HN 0.326 nan 8.250 nan 0.000 0.446 58 T N 1.455 116.009 114.554 0.000 0.000 2.812 58 T HA -0.027 4.323 4.350 0.000 0.000 0.264 58 T C 1.733 176.434 174.700 0.002 0.000 1.042 58 T CA 0.711 62.812 62.100 0.001 0.000 1.140 58 T CB 0.027 68.895 68.868 0.000 0.000 0.870 58 T HN 0.035 nan 8.240 nan 0.000 0.445 59 I N 1.696 122.268 120.570 0.003 0.000 2.394 59 I HA -0.068 4.102 4.170 0.000 0.000 0.251 59 I C 2.428 178.547 176.117 0.004 0.000 1.136 59 I CA 1.171 62.474 61.300 0.005 0.000 1.425 59 I CB -1.263 36.741 38.000 0.007 0.000 1.079 59 I HN 0.354 nan 8.210 nan 0.000 0.425 60 Q N 0.399 120.201 119.800 0.003 0.000 2.167 60 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 60 Q C 2.302 178.303 176.000 0.002 0.000 0.970 60 Q CA 1.480 57.284 55.803 0.003 0.000 0.855 60 Q CB -0.279 28.460 28.738 0.002 0.000 0.911 60 Q HN 0.604 nan 8.270 nan 0.000 0.438 61 G N 0.700 109.501 108.800 0.002 0.000 2.394 61 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 61 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 61 G C 1.064 175.965 174.900 0.002 0.000 1.165 61 G CA 0.398 45.498 45.100 0.002 0.000 0.784 61 G HN 0.281 nan 8.290 nan 0.000 0.535 62 E N 0.446 120.648 120.200 0.002 0.000 2.051 62 E HA -0.087 4.263 4.350 0.000 0.000 0.192 62 E C 2.189 178.791 176.600 0.003 0.000 0.991 62 E CA 0.991 57.393 56.400 0.003 0.000 0.799 62 E CB 0.034 29.736 29.700 0.004 0.000 0.748 62 E HN 0.330 nan 8.360 nan 0.000 0.449 63 E N -0.402 119.800 120.200 0.003 0.000 2.502 63 E HA 0.030 4.380 4.350 0.000 0.000 0.194 63 E C 0.741 177.343 176.600 0.002 0.000 1.062 63 E CA 0.607 57.008 56.400 0.003 0.000 0.867 63 E CB 0.564 30.266 29.700 0.004 0.000 0.888 63 E HN 0.334 nan 8.360 nan 0.000 0.510 64 G N 2.467 111.268 108.800 0.002 0.000 2.326 64 G HA2 -0.249 3.711 3.960 0.000 0.000 0.286 64 G HA3 -0.249 3.711 3.960 0.000 0.000 0.286 64 G C -0.582 174.319 174.900 0.002 0.000 1.096 64 G CA 0.495 45.596 45.100 0.002 0.000 1.003 64 G HN 0.355 nan 8.290 nan 0.000 0.503 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