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 3ccj_1_I DATA FIRST_RESID 66 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 66 G C 0.000 174.892 174.900 -0.014 0.000 0.000 66 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 67 V N 4.246 124.149 119.914 -0.018 0.000 2.530 67 V HA 0.444 4.564 4.120 0.000 0.000 0.282 67 V C -0.639 175.446 176.094 -0.016 0.000 1.048 67 V CA -1.045 61.242 62.300 -0.022 0.000 0.997 67 V CB 1.041 32.844 31.823 -0.033 0.000 0.987 67 V HN 0.721 nan 8.190 nan 0.000 0.477 68 P HA 0.269 nan 4.420 nan 0.000 0.272 68 P C -2.536 174.759 177.300 -0.008 0.000 1.254 68 P CA -0.980 62.114 63.100 -0.009 0.000 0.795 68 P CB -0.283 31.412 31.700 -0.008 0.000 1.022 69 P HA 0.032 nan 4.420 nan 0.000 0.272 69 P C 0.701 178.001 177.300 -0.001 0.000 1.240 69 P CA -0.018 63.081 63.100 -0.002 0.000 0.791 69 P CB 0.258 31.959 31.700 0.001 0.000 0.978 70 T N 0.735 115.290 114.554 0.002 0.000 2.821 70 T HA -0.082 4.268 4.350 0.000 0.000 0.267 70 T C 1.880 176.584 174.700 0.008 0.000 1.046 70 T CA 1.688 63.791 62.100 0.004 0.000 1.139 70 T CB -0.679 68.194 68.868 0.008 0.000 0.871 70 T HN 0.533 nan 8.240 nan 0.000 0.454 71 A N 1.372 124.198 122.820 0.009 0.000 2.076 71 A HA -0.152 4.168 4.320 0.000 0.000 0.220 71 A C 2.131 179.723 177.584 0.013 0.000 1.160 71 A CA 1.514 53.559 52.037 0.013 0.000 0.653 71 A CB -0.361 18.646 19.000 0.011 0.000 0.801 71 A HN 0.588 nan 8.150 nan 0.000 0.455 72 E N -0.634 119.571 120.200 0.008 0.000 2.099 72 E HA 0.098 4.448 4.350 0.000 0.000 0.191 72 E C 1.780 178.383 176.600 0.004 0.000 0.962 72 E CA 0.316 56.720 56.400 0.007 0.000 0.826 72 E CB -0.201 29.501 29.700 0.003 0.000 0.788 72 E HN 0.536 nan 8.360 nan 0.000 0.461 73 L N 1.246 122.469 121.223 0.000 0.000 2.261 73 L HA -0.194 4.146 4.340 0.000 0.000 0.216 73 L C 2.230 179.099 176.870 -0.002 0.000 1.114 73 L CA 0.859 55.697 54.840 -0.004 0.000 0.777 73 L CB -0.267 41.787 42.059 -0.008 0.000 0.910 73 L HN 0.201 nan 8.230 nan 0.000 0.440 74 I N -0.574 120.000 120.570 0.006 0.000 2.277 74 I HA -0.235 3.935 4.170 0.000 0.000 0.243 74 I C 2.280 178.402 176.117 0.008 0.000 1.094 74 I CA 1.070 62.376 61.300 0.011 0.000 1.393 74 I CB -0.197 37.817 38.000 0.023 0.000 1.078 74 I HN 0.127 nan 8.210 nan 0.000 0.417 75 K N 0.799 121.208 120.400 0.015 0.000 2.281 75 K HA -0.175 4.145 4.320 0.000 0.000 0.203 75 K C 1.481 178.076 176.600 -0.010 0.000 1.046 75 K CA 1.149 57.446 56.287 0.016 0.000 0.938 75 K CB -0.179 32.340 32.500 0.031 0.000 0.737 75 K HN 0.340 nan 8.250 nan 0.000 0.458 76 D N 1.329 121.721 120.400 -0.013 0.000 2.097 76 D HA -0.128 4.512 4.640 0.000 0.000 0.195 76 D C 0.598 176.872 176.300 -0.042 0.000 0.989 76 D CA 1.220 55.206 54.000 -0.024 0.000 0.827 76 D CB 0.081 40.870 40.800 -0.018 0.000 0.966 76 D HN 0.332 nan 8.370 nan 0.000 0.456 77 E N -0.306 119.869 120.200 -0.041 0.000 2.411 77 E HA 0.389 4.739 4.350 0.000 0.000 0.228 77 E C 0.407 176.961 176.600 -0.076 0.000 1.169 77 E CA -0.311 56.056 56.400 -0.055 0.000 1.421 77 E CB 0.952 30.630 29.700 -0.037 0.000 1.333 77 E HN 0.116 nan 8.360 nan 0.000 0.434 78 A N -0.358 122.396 122.820 -0.110 0.000 2.048 78 A HA 0.475 4.795 4.320 0.000 0.000 0.197 78 A C 1.687 179.020 177.584 -0.417 0.000 1.486 78 A CA 0.593 52.530 52.037 -0.167 0.000 1.029 78 A CB 0.344 19.309 19.000 -0.059 0.000 1.101 78 A HN 0.379 nan 8.150 nan 0.000 0.470 79 G N -1.505 107.079 108.800 -0.359 0.000 2.234 79 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 79 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 79 G C 0.155 174.780 174.900 -0.459 0.000 0.997 79 G CA 0.378 45.183 45.100 -0.493 0.000 0.623 79 G HN 0.550 nan 8.290 nan 0.000 0.514 80 F N -0.476 119.480 119.950 0.010 0.000 2.594 80 F HA 0.798 5.325 4.527 0.000 0.000 0.335 80 F C 1.193 176.998 175.800 0.009 0.000 1.058 80 F CA -1.086 56.920 58.000 0.010 0.000 0.981 80 F CB 1.373 40.382 39.000 0.014 0.000 1.289 80 F HN -0.065 nan 8.300 nan 0.000 0.490 81 E N -0.094 120.238 120.200 0.221 0.000 2.307 81 E HA 0.137 4.487 4.350 0.000 0.000 0.192 81 E C 0.164 176.816 176.600 0.087 0.000 0.967 81 E CA 0.451 56.920 56.400 0.115 0.000 1.042 81 E CB -0.315 29.432 29.700 0.078 0.000 1.126 81 E HN 0.556 nan 8.360 nan 0.000 0.484 82 T N 0.276 114.869 114.554 0.065 0.000 2.680 82 T HA 0.344 4.694 4.350 0.000 0.000 0.314 82 T C 0.925 175.645 174.700 0.033 0.000 1.045 82 T CA 0.024 62.145 62.100 0.035 0.000 1.025 82 T CB 0.600 69.476 68.868 0.013 0.000 1.000 82 T HN 0.269 nan 8.240 nan 0.000 0.535 83 G N 0.241 109.050 108.800 0.015 0.000 3.229 83 G HA2 0.518 4.478 3.960 0.000 0.000 0.165 83 G HA3 0.518 4.478 3.960 0.000 0.000 0.165 83 G C 0.060 174.953 174.900 -0.011 0.000 1.753 83 G CA 0.183 45.288 45.100 0.009 0.000 1.054 83 G HN 1.043 nan 8.290 nan 0.000 0.544 84 S N -3.191 112.496 115.700 -0.022 0.000 2.705 84 S HA 0.611 5.081 4.470 0.000 0.000 0.280 84 S C 0.752 175.330 174.600 -0.037 0.000 1.174 84 S CA 0.329 58.507 58.200 -0.037 0.000 0.823 84 S CB 1.286 64.457 63.200 -0.048 0.000 1.162 84 S HN 1.032 nan 8.310 nan 0.000 0.487 85 G N -0.739 108.036 108.800 -0.042 0.000 2.608 85 G HA2 0.324 4.284 3.960 0.000 0.000 0.210 85 G HA3 0.324 4.284 3.960 0.000 0.000 0.210 85 G C -0.049 174.825 174.900 -0.043 0.000 1.139 85 G CA -0.105 44.973 45.100 -0.037 0.000 0.812 85 G HN 0.691 nan 8.290 nan 0.000 0.529 86 E N 1.476 121.642 120.200 -0.057 0.000 2.580 86 E HA 0.205 4.555 4.350 0.000 0.000 0.248 86 E C -2.746 173.789 176.600 -0.109 0.000 1.018 86 E CA -1.856 54.501 56.400 -0.071 0.000 0.775 86 E CB 2.646 32.307 29.700 -0.065 0.000 1.378 86 E HN 0.145 nan 8.360 nan 0.000 0.401 87 P HA -0.149 nan 4.420 nan 0.000 0.266 87 P C 0.484 177.637 177.300 -0.244 0.000 1.195 87 P CA 0.706 63.716 63.100 -0.151 0.000 0.768 87 P CB 1.641 33.281 31.700 -0.100 0.000 0.838 88 Q N 0.975 120.517 119.800 -0.430 0.000 2.540 88 Q HA -0.339 4.001 4.340 0.000 0.000 0.186 88 Q C 1.452 176.991 176.000 -0.769 0.000 2.876 88 Q CA 2.242 57.592 55.803 -0.755 0.000 0.213 88 Q CB -1.731 26.775 28.738 -0.386 0.000 0.199 88 Q HN 0.561 nan 8.270 nan 0.000 0.403 89 E N 0.406 120.401 120.200 -0.342 0.000 2.065 89 E HA -0.176 4.174 4.350 0.000 0.000 0.201 89 E C -0.207 176.312 176.600 -0.135 0.000 1.016 89 E CA 1.521 57.815 56.400 -0.177 0.000 0.818 89 E CB -0.088 29.553 29.700 -0.099 0.000 0.749 89 E HN 0.370 nan 8.360 nan 0.000 0.453 90 D N -0.022 120.286 120.400 -0.152 0.000 2.479 90 D HA 0.189 4.829 4.640 0.000 0.000 0.247 90 D C -0.701 175.565 176.300 -0.057 0.000 1.119 90 D CA -0.225 53.743 54.000 -0.053 0.000 0.922 90 D CB -0.166 40.610 40.800 -0.040 0.000 1.014 90 D HN -0.080 nan 8.370 nan 0.000 0.510 91 F N 0.539 120.487 119.950 -0.002 0.000 2.595 91 F HA -0.062 4.465 4.527 -0.000 0.000 0.359 91 F C 1.724 177.525 175.800 0.002 0.000 1.147 91 F CA 0.101 58.105 58.000 0.007 0.000 1.341 91 F CB 0.628 39.637 39.000 0.015 0.000 1.104 91 F HN 0.057 nan 8.300 nan 0.000 0.603 92 V N 0.983 121.030 119.914 0.222 0.000 3.654 92 V HA 0.368 4.488 4.120 0.000 0.000 0.204 92 V C 0.839 177.063 176.094 0.217 0.000 1.135 92 V CA 0.319 62.695 62.300 0.127 0.000 1.368 92 V CB -0.771 31.095 31.823 0.072 0.000 1.519 92 V HN 0.815 nan 8.190 nan 0.000 0.496 93 A N 0.117 123.103 122.820 0.277 0.000 2.250 93 A HA 0.517 4.837 4.320 0.000 0.000 0.283 93 A C -0.656 177.041 177.584 0.188 0.000 1.206 93 A CA -0.052 52.172 52.037 0.312 0.000 0.840 93 A CB 0.008 19.166 19.000 0.263 0.000 1.220 93 A HN 0.608 nan 8.150 nan 0.000 0.505 94 D N -1.249 119.221 120.400 0.117 0.000 2.753 94 D HA 0.636 5.276 4.640 0.000 0.000 0.224 94 D C -0.754 175.560 176.300 0.024 0.000 1.213 94 D CA -0.104 53.929 54.000 0.055 0.000 0.833 94 D CB 1.739 42.559 40.800 0.033 0.000 1.607 94 D HN 0.396 nan 8.370 nan 0.000 0.463 95 L N -0.057 121.174 121.223 0.013 0.000 2.218 95 L HA 0.646 4.986 4.340 0.000 0.000 0.243 95 L C -0.321 176.547 176.870 -0.004 0.000 1.132 95 L CA -0.725 54.117 54.840 0.004 0.000 1.052 95 L CB 1.733 43.800 42.059 0.013 0.000 1.599 95 L HN 0.601 nan 8.230 nan 0.000 0.468 96 S N -1.973 113.725 115.700 -0.003 0.000 2.588 96 S HA 0.374 4.844 4.470 0.000 0.000 0.269 96 S C 0.089 174.689 174.600 -0.000 0.000 1.157 96 S CA -0.674 57.523 58.200 -0.005 0.000 0.824 96 S CB 1.446 64.642 63.200 -0.008 0.000 1.126 96 S HN 0.190 nan 8.310 nan 0.000 0.464 97 V N 1.327 121.241 119.914 0.000 0.000 2.358 97 V HA -0.141 3.979 4.120 0.000 0.000 0.246 97 V C 2.176 178.273 176.094 0.004 0.000 1.047 97 V CA 2.162 64.464 62.300 0.004 0.000 1.035 97 V CB -0.986 30.839 31.823 0.004 0.000 0.658 97 V HN 0.927 nan 8.190 nan 0.000 0.452 98 D N 0.096 120.496 120.400 0.001 0.000 2.133 98 D HA -0.254 4.386 4.640 0.000 0.000 0.195 98 D C 2.261 178.561 176.300 -0.000 0.000 0.997 98 D CA 1.766 55.766 54.000 0.000 0.000 0.840 98 D CB -0.067 40.732 40.800 -0.003 0.000 0.947 98 D HN 0.590 nan 8.370 nan 0.000 0.452 99 Q N 0.319 120.118 119.800 -0.002 0.000 2.083 99 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 99 Q C 2.504 178.504 176.000 -0.000 0.000 0.969 99 Q CA 0.624 56.425 55.803 -0.004 0.000 0.838 99 Q CB 0.059 28.793 28.738 -0.007 0.000 0.900 99 Q HN 0.116 nan 8.270 nan 0.000 0.436 100 V N 1.455 121.372 119.914 0.004 0.000 2.720 100 V HA -0.218 3.902 4.120 0.000 0.000 0.256 100 V C 1.793 177.894 176.094 0.010 0.000 1.082 100 V CA 1.564 63.869 62.300 0.008 0.000 1.101 100 V CB -0.407 31.424 31.823 0.013 0.000 0.693 100 V HN 0.276 nan 8.190 nan 0.000 0.479 101 K N -0.436 119.970 120.400 0.010 0.000 2.366 101 K HA -0.073 4.247 4.320 0.000 0.000 0.198 101 K C 2.151 178.758 176.600 0.013 0.000 1.044 101 K CA 0.682 56.977 56.287 0.015 0.000 0.973 101 K CB -0.023 32.486 32.500 0.015 0.000 0.767 101 K HN 0.558 nan 8.250 nan 0.000 0.475 102 Q N 0.278 120.081 119.800 0.005 0.000 2.212 102 Q HA 0.034 4.374 4.340 0.000 0.000 0.199 102 Q C 1.923 177.916 176.000 -0.011 0.000 0.950 102 Q CA 0.747 56.549 55.803 -0.002 0.000 0.863 102 Q CB 0.177 28.911 28.738 -0.006 0.000 0.944 102 Q HN 0.318 nan 8.270 nan 0.000 0.465 103 I N 0.523 121.088 120.570 -0.008 0.000 2.493 103 I HA -0.176 3.994 4.170 0.000 0.000 0.254 103 I C 2.185 178.291 176.117 -0.019 0.000 1.160 103 I CA 0.663 61.954 61.300 -0.016 0.000 1.445 103 I CB -0.223 37.773 38.000 -0.006 0.000 1.086 103 I HN 0.097 nan 8.210 nan 0.000 0.433 104 A N 0.578 123.399 122.820 0.002 0.000 2.016 104 A HA -0.114 4.206 4.320 0.000 0.000 0.217 104 A C 2.085 179.686 177.584 0.029 0.000 1.162 104 A CA 0.882 52.933 52.037 0.024 0.000 0.662 104 A CB -0.376 18.651 19.000 0.045 0.000 0.812 104 A HN 0.416 nan 8.150 nan 0.000 0.450 105 E N -0.267 119.935 120.200 0.003 0.000 2.338 105 E HA -0.185 4.165 4.350 0.000 0.000 0.197 105 E C 1.902 178.386 176.600 -0.194 0.000 1.007 105 E CA 1.125 57.524 56.400 -0.002 0.000 0.849 105 E CB -0.060 29.640 29.700 0.001 0.000 0.774 105 E HN 0.777 nan 8.360 nan 0.000 0.506 106 Q N 0.534 120.197 119.800 -0.228 0.000 2.263 106 Q HA 0.086 4.426 4.340 0.000 0.000 0.196 106 Q C 0.381 176.130 176.000 -0.418 0.000 0.965 106 Q CA 0.295 55.911 55.803 -0.311 0.000 0.851 106 Q CB 0.245 28.894 28.738 -0.150 0.000 0.948 106 Q HN -0.038 nan 8.270 nan 0.000 0.516 107 K N 1.798 122.059 120.400 -0.232 0.000 2.237 107 K HA 0.044 4.364 4.320 0.000 0.000 0.283 107 K C -0.134 176.441 176.600 -0.042 0.000 1.080 107 K CA -0.017 56.194 56.287 -0.128 0.000 0.965 107 K CB 0.372 32.849 32.500 -0.040 0.000 1.098 107 K HN 0.265 nan 8.250 nan 0.000 0.434 108 H N 1.911 120.971 119.070 -0.017 0.000 2.348 108 H HA 0.025 4.581 4.556 -0.000 0.000 0.306 108 H C -0.894 174.410 175.328 -0.040 0.000 1.034 108 H CA 0.220 56.252 56.048 -0.027 0.000 1.395 108 H CB -0.995 28.751 29.762 -0.026 0.000 1.495 108 H HN 0.474 nan 8.280 nan 0.000 0.616 109 P HA 0.014 nan 4.420 nan 0.000 0.241 109 P C -0.058 177.249 177.300 0.011 0.000 1.191 109 P CA 0.957 64.074 63.100 0.028 0.000 0.771 109 P CB 0.317 32.030 31.700 0.021 0.000 0.929 110 D N -0.034 120.376 120.400 0.016 0.000 2.162 110 D HA 0.038 4.678 4.640 0.000 0.000 0.205 110 D C 0.816 177.122 176.300 0.010 0.000 0.964 110 D CA 0.758 54.762 54.000 0.006 0.000 0.847 110 D CB -0.139 40.660 40.800 -0.001 0.000 0.988 110 D HN 0.181 nan 8.370 nan 0.000 0.480 111 L N 1.154 122.389 121.223 0.020 0.000 2.325 111 L HA 0.298 4.638 4.340 0.000 0.000 0.279 111 L C 0.962 177.837 176.870 0.007 0.000 1.054 111 L CA -0.494 54.360 54.840 0.024 0.000 0.804 111 L CB 1.756 43.840 42.059 0.042 0.000 1.200 111 L HN -0.033 nan 8.230 nan 0.000 0.436 112 L N 0.799 122.033 121.223 0.019 0.000 2.376 112 L HA -0.025 4.315 4.340 0.000 0.000 0.219 112 L C 1.319 178.220 176.870 0.051 0.000 1.133 112 L CA 0.122 54.972 54.840 0.017 0.000 0.816 112 L CB -0.433 41.657 42.059 0.051 0.000 0.933 112 L HN 0.730 nan 8.230 nan 0.000 0.449 113 S N -1.393 114.365 115.700 0.096 0.000 2.579 113 S HA 0.099 4.569 4.470 0.000 0.000 0.275 113 S C 0.383 175.090 174.600 0.178 0.000 1.345 113 S CA -0.411 57.911 58.200 0.204 0.000 1.031 113 S CB 0.553 63.836 63.200 0.138 0.000 0.892 113 S HN 0.059 nan 8.310 nan 0.000 0.529 114 Y N -0.067 120.235 120.300 0.003 0.000 2.333 114 Y HA 0.294 4.844 4.550 0.000 0.000 0.287 114 Y C 1.119 177.012 175.900 -0.011 0.000 1.149 114 Y CA -0.448 57.647 58.100 -0.009 0.000 1.193 114 Y CB -0.804 37.649 38.460 -0.011 0.000 1.175 114 Y HN 0.524 nan 8.280 nan 0.000 0.518 115 D N 1.600 122.116 120.400 0.193 0.000 2.458 115 D HA 0.025 4.665 4.640 0.000 0.000 0.243 115 D C 1.190 177.536 176.300 0.076 0.000 1.146 115 D CA 0.373 54.430 54.000 0.095 0.000 0.877 115 D CB 1.284 42.119 40.800 0.058 0.000 1.176 115 D HN 0.184 nan 8.370 nan 0.000 0.461 116 L N 1.868 123.125 121.223 0.056 0.000 2.362 116 L HA -0.124 4.216 4.340 0.000 0.000 0.219 116 L C 2.276 179.176 176.870 0.051 0.000 1.134 116 L CA 0.640 55.515 54.840 0.058 0.000 0.807 116 L CB -0.500 41.589 42.059 0.050 0.000 0.927 116 L HN 0.345 nan 8.230 nan 0.000 0.447 117 T N -0.430 114.150 114.554 0.043 0.000 2.639 117 T HA -0.115 4.235 4.350 0.000 0.000 0.261 117 T C 1.735 176.457 174.700 0.037 0.000 1.053 117 T CA 1.407 63.527 62.100 0.034 0.000 1.158 117 T CB -0.240 68.643 68.868 0.026 0.000 0.863 117 T HN 0.375 nan 8.240 nan 0.000 0.413 118 N N 1.475 120.200 118.700 0.042 0.000 2.244 118 N HA -0.040 4.700 4.740 0.000 0.000 0.183 118 N C 2.226 177.766 175.510 0.050 0.000 1.016 118 N CA 1.004 54.080 53.050 0.043 0.000 0.866 118 N CB -0.247 38.268 38.487 0.047 0.000 0.980 118 N HN 0.351 nan 8.380 nan 0.000 0.430 119 A N 1.473 124.329 122.820 0.061 0.000 1.997 119 A HA -0.126 4.194 4.320 0.000 0.000 0.221 119 A C 2.366 179.980 177.584 0.049 0.000 1.172 119 A CA 1.951 54.026 52.037 0.063 0.000 0.645 119 A CB -0.561 18.486 19.000 0.078 0.000 0.813 119 A HN 0.370 nan 8.150 nan 0.000 0.454 120 A N -0.504 122.342 122.820 0.043 0.000 1.970 120 A HA -0.020 4.300 4.320 0.000 0.000 0.216 120 A C 1.999 179.602 177.584 0.032 0.000 1.170 120 A CA 1.351 53.409 52.037 0.034 0.000 0.645 120 A CB -0.312 18.706 19.000 0.031 0.000 0.816 120 A HN 0.555 nan 8.150 nan 0.000 0.447 121 K N 0.228 120.648 120.400 0.033 0.000 2.103 121 K HA -0.193 4.127 4.320 0.000 0.000 0.207 121 K C 1.771 178.389 176.600 0.031 0.000 1.048 121 K CA 1.691 57.996 56.287 0.031 0.000 0.930 121 K CB -0.183 32.334 32.500 0.030 0.000 0.716 121 K HN 0.637 nan 8.250 nan 0.000 0.444 122 E N 0.508 120.727 120.200 0.033 0.000 2.072 122 E HA -0.144 4.206 4.350 0.000 0.000 0.191 122 E C 2.095 178.712 176.600 0.027 0.000 0.985 122 E CA 1.226 57.645 56.400 0.030 0.000 0.801 122 E CB -0.054 29.665 29.700 0.032 0.000 0.750 122 E HN 0.052 nan 8.360 nan 0.000 0.452 123 V N 1.252 121.182 119.914 0.027 0.000 2.343 123 V HA -0.222 3.898 4.120 0.000 0.000 0.247 123 V C 2.379 178.491 176.094 0.029 0.000 1.051 123 V CA 1.337 63.652 62.300 0.025 0.000 1.036 123 V CB -0.444 31.392 31.823 0.022 0.000 0.654 123 V HN 0.125 nan 8.190 nan 0.000 0.451 124 V N 1.057 120.990 119.914 0.032 0.000 2.515 124 V HA -0.112 4.008 4.120 0.000 0.000 0.250 124 V C 2.346 178.465 176.094 0.041 0.000 1.058 124 V CA 1.811 64.133 62.300 0.038 0.000 1.064 124 V CB -1.265 30.579 31.823 0.037 0.000 0.675 124 V HN 0.620 nan 8.190 nan 0.000 0.461 125 G N -0.384 108.436 108.800 0.034 0.000 3.186 125 G HA2 0.028 3.988 3.960 0.000 0.000 0.214 125 G HA3 0.028 3.988 3.960 0.000 0.000 0.214 125 G C 1.012 175.928 174.900 0.027 0.000 1.222 125 G CA 1.048 46.166 45.100 0.030 0.000 0.921 125 G HN 0.543 nan 8.290 nan 0.000 0.504 126 T N -2.087 112.486 114.554 0.031 0.000 2.966 126 T HA 0.023 4.373 4.350 0.000 0.000 0.254 126 T C 2.084 176.805 174.700 0.035 0.000 0.961 126 T CA 0.102 62.218 62.100 0.027 0.000 0.915 126 T CB 0.182 69.064 68.868 0.024 0.000 1.186 126 T HN 0.270 nan 8.240 nan 0.000 0.505 127 C N 2.149 121.479 119.300 0.050 0.000 2.576 127 C HA 0.043 4.503 4.460 0.000 0.000 0.281 127 C C 2.882 177.931 174.990 0.097 0.000 1.292 127 C CA 0.815 59.878 59.018 0.075 0.000 1.697 127 C CB -0.967 26.824 27.740 0.084 0.000 2.109 127 C HN 0.533 nan 8.230 nan 0.000 0.497 128 T N 1.556 116.178 114.554 0.114 0.000 3.025 128 T HA -0.116 4.234 4.350 0.000 0.000 0.270 128 T C 1.673 176.369 174.700 -0.007 0.000 1.126 128 T CA 1.476 63.658 62.100 0.137 0.000 1.105 128 T CB -0.391 68.577 68.868 0.167 0.000 0.884 128 T HN 0.726 nan 8.240 nan 0.000 0.522 129 S N 0.159 115.858 115.700 -0.000 0.000 2.607 129 S HA 0.218 4.688 4.470 0.000 0.000 0.224 129 S C 1.356 175.926 174.600 -0.050 0.000 0.969 129 S CA 0.151 58.333 58.200 -0.030 0.000 0.927 129 S CB -0.330 62.866 63.200 -0.007 0.000 0.772 129 S HN 0.483 nan 8.310 nan 0.000 0.533 130 L N -0.761 120.433 121.223 -0.049 0.000 2.932 130 L HA 0.549 4.889 4.340 0.000 0.000 0.168 130 L C 0.882 177.695 176.870 -0.095 0.000 1.125 130 L CA 0.034 54.845 54.840 -0.048 0.000 0.868 130 L CB 0.029 42.093 42.059 0.009 0.000 1.496 130 L HN 0.383 nan 8.230 nan 0.000 0.519 131 G N 0.809 109.612 108.800 0.006 0.000 3.100 131 G HA2 0.377 4.337 3.960 0.000 0.000 0.233 131 G HA3 0.377 4.337 3.960 0.000 0.000 0.233 131 G C -1.409 173.740 174.900 0.415 0.000 3.794 131 G CA -0.408 44.772 45.100 0.133 0.000 0.453 131 G HN -0.092 nan 8.290 nan 0.000 0.329 132 V N 1.618 121.854 119.914 0.537 0.000 2.501 132 V HA 0.386 4.506 4.120 0.000 0.000 0.277 132 V C 0.283 176.456 176.094 0.132 0.000 1.004 132 V CA -0.667 61.797 62.300 0.273 0.000 0.862 132 V CB 1.581 33.502 31.823 0.163 0.000 1.035 132 V HN 0.603 nan 8.190 nan 0.000 0.448 133 T N 6.275 120.770 114.554 -0.097 0.000 2.738 133 T HA 0.462 4.812 4.350 0.000 0.000 0.294 133 T C 0.363 174.996 174.700 -0.111 0.000 0.914 133 T CA 0.146 62.080 62.100 -0.277 0.000 1.052 133 T CB -0.019 68.569 68.868 -0.466 0.000 0.897 133 T HN 0.378 nan 8.240 nan 0.000 0.522 134 I N 4.024 124.555 120.570 -0.065 0.000 2.588 134 I HA 0.161 4.331 4.170 0.000 0.000 0.283 134 I C 1.132 177.223 176.117 -0.043 0.000 1.119 134 I CA -0.274 61.007 61.300 -0.032 0.000 1.419 134 I CB 0.493 38.488 38.000 -0.008 0.000 1.394 134 I HN 0.690 nan 8.210 nan 0.000 0.562 135 E N 0.000 120.182 120.200 -0.030 0.000 2.725 135 E HA 0.000 4.350 4.350 0.000 0.000 0.291 135 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 135 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440