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 1vqk_1_I DATA FIRST_RESID 71 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 71 G C 0.000 174.898 174.900 -0.004 0.000 0.000 71 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 72 V N 4.781 124.692 119.914 -0.005 0.000 2.872 72 V HA 0.182 4.302 4.120 -0.000 0.000 0.302 72 V C -1.060 175.028 176.094 -0.010 0.000 1.166 72 V CA -0.291 62.004 62.300 -0.010 0.000 1.298 72 V CB 0.131 31.945 31.823 -0.016 0.000 0.894 72 V HN 0.550 nan 8.190 nan 0.000 0.509 73 P HA 0.103 nan 4.420 nan 0.000 0.270 73 P C -2.481 174.813 177.300 -0.010 0.000 1.221 73 P CA -0.826 62.269 63.100 -0.008 0.000 0.788 73 P CB -0.437 31.258 31.700 -0.008 0.000 0.904 74 P HA 0.030 nan 4.420 nan 0.000 0.272 74 P C 0.782 178.077 177.300 -0.008 0.000 1.240 74 P CA 0.018 63.114 63.100 -0.007 0.000 0.791 74 P CB 0.293 31.992 31.700 -0.003 0.000 0.978 75 T N 1.478 116.027 114.554 -0.009 0.000 2.614 75 T HA -0.165 4.185 4.350 -0.000 0.000 0.263 75 T C 1.957 176.654 174.700 -0.005 0.000 1.055 75 T CA 2.184 64.277 62.100 -0.011 0.000 1.162 75 T CB -1.100 67.761 68.868 -0.011 0.000 0.863 75 T HN 0.536 nan 8.240 nan 0.000 0.414 76 A N 1.481 124.300 122.820 -0.002 0.000 2.001 76 A HA -0.326 3.994 4.320 -0.000 0.000 0.224 76 A C 2.147 179.736 177.584 0.007 0.000 1.203 76 A CA 2.456 54.495 52.037 0.003 0.000 0.667 76 A CB -0.753 18.250 19.000 0.005 0.000 0.823 76 A HN 0.675 nan 8.150 nan 0.000 0.473 77 E N -0.654 119.549 120.200 0.005 0.000 2.042 77 E HA 0.073 4.423 4.350 -0.000 0.000 0.189 77 E C 1.864 178.468 176.600 0.007 0.000 0.974 77 E CA 0.637 57.042 56.400 0.008 0.000 0.806 77 E CB -0.249 29.454 29.700 0.005 0.000 0.769 77 E HN 0.584 nan 8.360 nan 0.000 0.451 78 L N 1.085 122.307 121.223 -0.001 0.000 2.351 78 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 78 L C 2.092 178.962 176.870 0.001 0.000 1.127 78 L CA 0.855 55.692 54.840 -0.005 0.000 0.786 78 L CB -0.426 41.623 42.059 -0.016 0.000 0.914 78 L HN 0.235 nan 8.230 nan 0.000 0.443 79 I N -0.674 119.899 120.570 0.005 0.000 2.429 79 I HA -0.177 3.993 4.170 -0.000 0.000 0.247 79 I C 2.121 178.259 176.117 0.034 0.000 1.099 79 I CA 0.771 62.078 61.300 0.011 0.000 1.422 79 I CB -0.171 37.831 38.000 0.003 0.000 1.112 79 I HN 0.075 nan 8.210 nan 0.000 0.430 80 K N 1.024 121.448 120.400 0.040 0.000 2.519 80 K HA -0.136 4.184 4.320 -0.000 0.000 0.196 80 K C 1.022 177.660 176.600 0.063 0.000 1.041 80 K CA 0.841 57.169 56.287 0.068 0.000 0.954 80 K CB -0.103 32.431 32.500 0.058 0.000 0.774 80 K HN 0.407 nan 8.250 nan 0.000 0.480 81 D N 0.979 121.402 120.400 0.039 0.000 2.255 81 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 81 D C 1.370 177.687 176.300 0.028 0.000 0.997 81 D CA 0.903 54.918 54.000 0.024 0.000 0.906 81 D CB -0.072 40.734 40.800 0.010 0.000 1.047 81 D HN 0.199 nan 8.370 nan 0.000 0.458 82 E N 0.831 121.047 120.200 0.027 0.000 2.478 82 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 82 E C 1.658 178.294 176.600 0.059 0.000 1.046 82 E CA 0.175 56.592 56.400 0.028 0.000 0.870 82 E CB 0.174 29.883 29.700 0.015 0.000 0.818 82 E HN 0.146 nan 8.360 nan 0.000 0.527 83 A N 0.371 123.248 122.820 0.095 0.000 1.975 83 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 83 A C 1.974 179.750 177.584 0.320 0.000 1.170 83 A CA 1.022 53.172 52.037 0.187 0.000 0.656 83 A CB -0.208 18.900 19.000 0.179 0.000 0.821 83 A HN 0.331 nan 8.150 nan 0.000 0.449 84 G N -2.826 106.068 108.800 0.157 0.000 2.157 84 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 84 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 84 G C -0.037 174.675 174.900 -0.313 0.000 0.979 84 G CA 0.398 45.454 45.100 -0.072 0.000 0.650 84 G HN 0.424 nan 8.290 nan 0.000 0.529 85 F N -0.867 119.083 119.950 0.001 0.000 2.631 85 F HA 0.732 5.259 4.527 -0.000 0.000 0.328 85 F C 1.107 176.909 175.800 0.003 0.000 1.067 85 F CA -0.941 57.061 58.000 0.004 0.000 0.969 85 F CB 1.283 40.289 39.000 0.009 0.000 1.332 85 F HN -0.065 nan 8.300 nan 0.000 0.490 86 E N -0.599 119.716 120.200 0.193 0.000 2.152 86 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 86 E C -0.156 176.501 176.600 0.095 0.000 0.934 86 E CA 0.617 57.081 56.400 0.106 0.000 0.869 86 E CB 0.156 29.894 29.700 0.063 0.000 0.842 86 E HN 0.478 nan 8.360 nan 0.000 0.472 87 T N 0.276 114.891 114.554 0.101 0.000 2.925 87 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 87 T C 0.516 175.249 174.700 0.055 0.000 1.021 87 T CA -0.393 61.747 62.100 0.066 0.000 1.042 87 T CB 1.617 70.516 68.868 0.053 0.000 1.037 87 T HN 0.215 nan 8.240 nan 0.000 0.481 88 G N 1.249 110.067 108.800 0.029 0.000 2.580 88 G HA2 0.463 4.423 3.960 -0.000 0.000 0.225 88 G HA3 0.463 4.423 3.960 -0.000 0.000 0.225 88 G C -0.208 174.694 174.900 0.004 0.000 1.521 88 G CA -0.437 44.668 45.100 0.008 0.000 1.068 88 G HN 0.862 nan 8.290 nan 0.000 0.564 89 S N -1.913 113.788 115.700 0.002 0.000 2.513 89 S HA 0.531 5.000 4.470 -0.000 0.000 0.299 89 S C 1.234 175.836 174.600 0.004 0.000 1.087 89 S CA 0.124 58.325 58.200 0.002 0.000 1.012 89 S CB 1.565 64.765 63.200 0.001 0.000 1.044 89 S HN 1.048 nan 8.310 nan 0.000 0.485 90 G N 0.817 109.618 108.800 0.001 0.000 2.507 90 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.221 90 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.221 90 G C 0.180 175.079 174.900 -0.002 0.000 1.119 90 G CA 0.696 45.795 45.100 -0.000 0.000 0.751 90 G HN 0.802 nan 8.290 nan 0.000 0.574 91 E N 0.569 120.765 120.200 -0.006 0.000 2.265 91 E HA 0.232 4.582 4.350 -0.000 0.000 0.262 91 E C -2.774 173.826 176.600 0.001 0.000 0.889 91 E CA -2.101 54.295 56.400 -0.007 0.000 0.789 91 E CB 2.946 32.634 29.700 -0.021 0.000 1.221 91 E HN 0.084 nan 8.360 nan 0.000 0.414 92 P HA -0.095 nan 4.420 nan 0.000 0.271 92 P C 0.303 177.648 177.300 0.074 0.000 1.218 92 P CA 0.388 63.519 63.100 0.051 0.000 0.780 92 P CB 1.558 33.282 31.700 0.040 0.000 0.901 93 Q N 0.217 120.128 119.800 0.186 0.000 2.152 93 Q HA -0.302 4.038 4.340 -0.000 0.000 0.151 93 Q C 0.767 176.746 176.000 -0.036 0.000 0.711 93 Q CA 2.271 58.259 55.803 0.308 0.000 1.423 93 Q CB -1.233 27.614 28.738 0.181 0.000 1.466 93 Q HN 0.627 nan 8.270 nan 0.000 0.901 94 E N -0.209 119.933 120.200 -0.096 0.000 2.216 94 E HA 0.039 4.389 4.350 -0.000 0.000 0.192 94 E C -0.357 176.078 176.600 -0.275 0.000 0.973 94 E CA 0.731 57.012 56.400 -0.198 0.000 0.851 94 E CB 0.406 30.047 29.700 -0.098 0.000 0.804 94 E HN 0.297 nan 8.360 nan 0.000 0.477 95 D N 0.647 120.950 120.400 -0.161 0.000 2.420 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 95 D C -0.987 175.340 176.300 0.044 0.000 1.185 95 D CA -0.255 53.678 54.000 -0.112 0.000 0.904 95 D CB 0.478 41.247 40.800 -0.051 0.000 1.102 95 D HN 0.033 nan 8.370 nan 0.000 0.534 96 F N 1.554 121.458 119.950 -0.076 0.000 2.487 96 F HA -0.012 4.515 4.527 -0.000 0.000 0.364 96 F C 1.848 177.542 175.800 -0.177 0.000 1.126 96 F CA -0.698 57.238 58.000 -0.108 0.000 1.135 96 F CB 0.925 39.873 39.000 -0.086 0.000 1.127 96 F HN 0.122 nan 8.300 nan 0.000 0.559 97 V N 3.406 123.289 119.914 -0.053 0.000 2.488 97 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 97 V C 1.081 176.733 176.094 -0.737 0.000 1.046 97 V CA 1.422 63.522 62.300 -0.333 0.000 1.053 97 V CB -0.400 31.257 31.823 -0.276 0.000 0.679 97 V HN 0.800 nan 8.190 nan 0.000 0.458 98 A N -1.524 121.010 122.820 -0.477 0.000 2.529 98 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 98 A C -1.727 175.730 177.584 -0.213 0.000 1.205 98 A CA -0.630 51.146 52.037 -0.436 0.000 0.671 98 A CB 1.272 20.037 19.000 -0.393 0.000 1.301 98 A HN 0.149 nan 8.150 nan 0.000 0.450 99 D N -0.712 119.623 120.400 -0.108 0.000 2.533 99 D HA 0.757 5.397 4.640 -0.000 0.000 0.247 99 D C -1.355 174.911 176.300 -0.057 0.000 1.056 99 D CA -0.076 53.861 54.000 -0.104 0.000 1.054 99 D CB 1.957 42.718 40.800 -0.065 0.000 1.400 99 D HN 0.406 nan 8.370 nan 0.000 0.533 100 L N 1.146 122.330 121.223 -0.064 0.000 2.639 100 L HA 0.146 4.486 4.340 -0.000 0.000 0.264 100 L C 0.142 176.990 176.870 -0.037 0.000 0.948 100 L CA -0.735 54.082 54.840 -0.039 0.000 0.912 100 L CB 1.987 44.019 42.059 -0.045 0.000 1.294 100 L HN 0.394 nan 8.230 nan 0.000 0.412 101 S N 1.247 116.934 115.700 -0.021 0.000 2.576 101 S HA 0.215 4.685 4.470 -0.000 0.000 0.272 101 S C 1.222 175.811 174.600 -0.019 0.000 1.352 101 S CA -0.667 57.522 58.200 -0.018 0.000 1.021 101 S CB 1.509 64.704 63.200 -0.009 0.000 0.887 101 S HN 0.327 nan 8.310 nan 0.000 0.542 102 V N 1.459 121.363 119.914 -0.017 0.000 2.407 102 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 102 V C 2.291 178.379 176.094 -0.009 0.000 1.055 102 V CA 2.144 64.436 62.300 -0.015 0.000 1.049 102 V CB -1.004 30.812 31.823 -0.011 0.000 0.662 102 V HN 0.866 nan 8.190 nan 0.000 0.455 103 D N -0.131 120.266 120.400 -0.006 0.000 2.117 103 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 103 D C 2.291 178.588 176.300 -0.005 0.000 0.987 103 D CA 1.418 55.416 54.000 -0.003 0.000 0.829 103 D CB -0.174 40.626 40.800 -0.001 0.000 0.961 103 D HN 0.547 nan 8.370 nan 0.000 0.460 104 Q N 0.314 120.110 119.800 -0.008 0.000 2.152 104 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 104 Q C 2.378 178.369 176.000 -0.015 0.000 0.985 104 Q CA 0.949 56.746 55.803 -0.009 0.000 0.863 104 Q CB 0.058 28.791 28.738 -0.008 0.000 0.904 104 Q HN 0.168 nan 8.270 nan 0.000 0.422 105 V N 0.842 120.746 119.914 -0.017 0.000 2.871 105 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 105 V C 1.732 177.815 176.094 -0.019 0.000 1.082 105 V CA 1.384 63.672 62.300 -0.020 0.000 1.105 105 V CB -0.317 31.494 31.823 -0.021 0.000 0.713 105 V HN 0.272 nan 8.190 nan 0.000 0.473 106 K N -0.119 120.275 120.400 -0.010 0.000 2.288 106 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 106 K C 2.154 178.747 176.600 -0.011 0.000 1.048 106 K CA 0.996 57.282 56.287 -0.001 0.000 0.956 106 K CB -0.047 32.457 32.500 0.008 0.000 0.746 106 K HN 0.572 nan 8.250 nan 0.000 0.461 107 Q N 0.467 120.254 119.800 -0.022 0.000 2.134 107 Q HA 0.034 4.374 4.340 -0.000 0.000 0.195 107 Q C 2.180 178.137 176.000 -0.071 0.000 0.958 107 Q CA 0.755 56.538 55.803 -0.034 0.000 0.840 107 Q CB 0.019 28.744 28.738 -0.022 0.000 0.918 107 Q HN 0.249 nan 8.270 nan 0.000 0.467 108 I N 1.367 121.901 120.570 -0.060 0.000 2.151 108 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 108 I C 2.442 178.488 176.117 -0.120 0.000 1.080 108 I CA 1.146 62.402 61.300 -0.073 0.000 1.339 108 I CB -0.534 37.438 38.000 -0.047 0.000 1.039 108 I HN 0.154 nan 8.210 nan 0.000 0.409 109 A N 0.326 123.082 122.820 -0.106 0.000 2.084 109 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 109 A C 2.147 179.508 177.584 -0.372 0.000 1.161 109 A CA 1.789 53.747 52.037 -0.131 0.000 0.653 109 A CB -0.564 18.412 19.000 -0.039 0.000 0.802 109 A HN 0.544 nan 8.150 nan 0.000 0.457 110 E N -0.859 119.075 120.200 -0.442 0.000 2.170 110 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 110 E C 2.137 178.303 176.600 -0.723 0.000 0.981 110 E CA 0.808 56.650 56.400 -0.931 0.000 0.830 110 E CB -0.133 29.438 29.700 -0.214 0.000 0.775 110 E HN 0.746 nan 8.360 nan 0.000 0.470 111 Q N 0.739 120.344 119.800 -0.324 0.000 2.167 111 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 111 Q C 1.067 176.975 176.000 -0.153 0.000 0.970 111 Q CA 0.930 56.630 55.803 -0.173 0.000 0.855 111 Q CB 0.136 28.814 28.738 -0.100 0.000 0.911 111 Q HN 0.006 nan 8.270 nan 0.000 0.438 112 K N -0.187 120.099 120.400 -0.190 0.000 2.576 112 K HA 0.085 4.405 4.320 -0.000 0.000 0.209 112 K C 0.524 177.094 176.600 -0.050 0.000 1.049 112 K CA -0.199 56.031 56.287 -0.095 0.000 1.140 112 K CB 0.412 32.874 32.500 -0.064 0.000 0.871 112 K HN 0.206 nan 8.250 nan 0.000 0.479 113 H N 1.196 120.259 119.070 -0.013 0.000 2.390 113 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 113 H C -0.688 174.623 175.328 -0.029 0.000 1.106 113 H CA 1.210 57.246 56.048 -0.019 0.000 1.297 113 H CB -0.874 28.877 29.762 -0.018 0.000 1.375 113 H HN 0.356 nan 8.280 nan 0.000 0.509 114 P HA -0.030 nan 4.420 nan 0.000 0.220 114 P C 0.803 178.110 177.300 0.012 0.000 1.154 114 P CA 0.959 64.079 63.100 0.035 0.000 0.830 114 P CB 0.259 31.975 31.700 0.026 0.000 0.803 115 D N 0.141 120.547 120.400 0.010 0.000 2.392 115 D HA 0.053 4.693 4.640 -0.000 0.000 0.228 115 D C 0.841 177.142 176.300 0.002 0.000 1.003 115 D CA 0.705 54.705 54.000 0.001 0.000 0.917 115 D CB 0.234 41.032 40.800 -0.004 0.000 0.890 115 D HN 0.300 nan 8.370 nan 0.000 0.532 116 L N 0.159 121.387 121.223 0.009 0.000 2.354 116 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 116 L C 1.383 178.251 176.870 -0.003 0.000 1.005 116 L CA -0.765 54.081 54.840 0.011 0.000 0.819 116 L CB 2.391 44.465 42.059 0.026 0.000 1.311 116 L HN -0.292 nan 8.230 nan 0.000 0.423 117 L N 0.274 121.498 121.223 0.001 0.000 2.270 117 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 117 L C 1.363 178.221 176.870 -0.019 0.000 1.104 117 L CA 0.160 54.989 54.840 -0.017 0.000 0.804 117 L CB -0.215 41.857 42.059 0.022 0.000 0.937 117 L HN 0.785 nan 8.230 nan 0.000 0.450 118 S N -0.984 114.750 115.700 0.056 0.000 2.550 118 S HA -0.103 4.367 4.470 -0.000 0.000 0.285 118 S C 0.507 175.168 174.600 0.102 0.000 1.326 118 S CA 0.018 58.304 58.200 0.145 0.000 1.037 118 S CB 0.233 63.503 63.200 0.115 0.000 0.838 118 S HN 0.108 nan 8.310 nan 0.000 0.519 119 Y N 0.305 120.611 120.300 0.010 0.000 2.353 119 Y HA 0.259 4.809 4.550 -0.000 0.000 0.294 119 Y C 1.168 177.066 175.900 -0.004 0.000 1.135 119 Y CA 0.065 58.164 58.100 -0.001 0.000 1.176 119 Y CB -0.207 38.251 38.460 -0.004 0.000 1.124 119 Y HN 0.580 nan 8.280 nan 0.000 0.537 120 D N 0.399 120.912 120.400 0.188 0.000 2.294 120 D HA 0.188 4.828 4.640 -0.000 0.000 0.250 120 D C 1.230 177.582 176.300 0.088 0.000 1.058 120 D CA -0.182 53.878 54.000 0.100 0.000 0.950 120 D CB 1.909 42.752 40.800 0.072 0.000 1.158 120 D HN 0.051 nan 8.370 nan 0.000 0.453 121 L N 0.569 121.836 121.223 0.074 0.000 2.201 121 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 121 L C 2.324 179.237 176.870 0.071 0.000 1.105 121 L CA 0.890 55.788 54.840 0.096 0.000 0.775 121 L CB -0.663 41.456 42.059 0.100 0.000 0.913 121 L HN 0.392 nan 8.230 nan 0.000 0.440 122 T N -0.051 114.536 114.554 0.054 0.000 2.607 122 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 122 T C 1.738 176.462 174.700 0.040 0.000 1.049 122 T CA 1.761 63.884 62.100 0.039 0.000 1.162 122 T CB -0.314 68.572 68.868 0.030 0.000 0.863 122 T HN 0.376 nan 8.240 nan 0.000 0.424 123 N N 1.606 120.337 118.700 0.051 0.000 2.084 123 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 123 N C 2.279 177.819 175.510 0.050 0.000 1.030 123 N CA 1.315 54.395 53.050 0.051 0.000 0.849 123 N CB -0.595 37.935 38.487 0.071 0.000 1.012 123 N HN 0.421 nan 8.380 nan 0.000 0.423 124 A N 1.379 124.237 122.820 0.064 0.000 1.958 124 A HA -0.136 4.184 4.320 -0.000 0.000 0.221 124 A C 2.423 180.025 177.584 0.030 0.000 1.178 124 A CA 2.138 54.208 52.037 0.056 0.000 0.642 124 A CB -0.746 18.306 19.000 0.087 0.000 0.816 124 A HN 0.379 nan 8.150 nan 0.000 0.453 125 A N -0.102 122.735 122.820 0.027 0.000 1.855 125 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 125 A C 2.046 179.634 177.584 0.006 0.000 1.191 125 A CA 1.734 53.777 52.037 0.011 0.000 0.613 125 A CB -0.505 18.502 19.000 0.011 0.000 0.829 125 A HN 0.562 nan 8.150 nan 0.000 0.442 126 K N 0.084 120.492 120.400 0.012 0.000 2.127 126 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 126 K C 1.881 178.485 176.600 0.007 0.000 1.047 126 K CA 1.919 58.211 56.287 0.009 0.000 0.927 126 K CB -0.281 32.228 32.500 0.014 0.000 0.716 126 K HN 0.685 nan 8.250 nan 0.000 0.450 127 E N 0.447 120.654 120.200 0.011 0.000 2.028 127 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 127 E C 2.171 178.772 176.600 0.001 0.000 0.988 127 E CA 1.435 57.840 56.400 0.009 0.000 0.799 127 E CB -0.104 29.604 29.700 0.014 0.000 0.755 127 E HN 0.051 nan 8.360 nan 0.000 0.447 128 V N 1.298 121.210 119.914 -0.004 0.000 2.261 128 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 128 V C 2.284 178.369 176.094 -0.014 0.000 1.047 128 V CA 1.367 63.660 62.300 -0.012 0.000 1.015 128 V CB -0.428 31.384 31.823 -0.018 0.000 0.642 128 V HN 0.124 nan 8.190 nan 0.000 0.446 129 V N 1.256 121.162 119.914 -0.014 0.000 3.330 129 V HA -0.068 4.052 4.120 -0.000 0.000 0.273 129 V C 2.236 178.319 176.094 -0.018 0.000 1.179 129 V CA 1.614 63.902 62.300 -0.020 0.000 1.174 129 V CB -1.303 30.509 31.823 -0.018 0.000 0.794 129 V HN 0.607 nan 8.190 nan 0.000 0.527 130 G N -0.365 108.428 108.800 -0.010 0.000 2.662 130 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.212 130 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.212 130 G C 1.474 176.371 174.900 -0.006 0.000 1.141 130 G CA 0.854 45.951 45.100 -0.006 0.000 0.797 130 G HN 0.486 nan 8.290 nan 0.000 0.531 131 T N 0.134 114.683 114.554 -0.009 0.000 3.067 131 T HA -0.004 4.346 4.350 -0.000 0.000 0.257 131 T C 2.269 176.961 174.700 -0.013 0.000 1.105 131 T CA 0.463 62.559 62.100 -0.007 0.000 1.104 131 T CB -0.088 68.776 68.868 -0.007 0.000 0.925 131 T HN 0.313 nan 8.240 nan 0.000 0.498 132 C N 1.752 121.038 119.300 -0.024 0.000 2.762 132 C HA -0.031 4.429 4.460 -0.000 0.000 0.288 132 C C 2.923 177.886 174.990 -0.044 0.000 1.272 132 C CA 0.696 59.689 59.018 -0.042 0.000 1.729 132 C CB -1.309 26.394 27.740 -0.061 0.000 2.135 132 C HN 0.448 nan 8.230 nan 0.000 0.482 133 T N 1.826 116.349 114.554 -0.050 0.000 2.896 133 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 133 T C 1.416 176.135 174.700 0.033 0.000 1.104 133 T CA 1.710 63.793 62.100 -0.028 0.000 1.115 133 T CB -0.495 68.363 68.868 -0.017 0.000 0.843 133 T HN 0.739 nan 8.240 nan 0.000 0.523 134 S N 0.079 115.789 115.700 0.016 0.000 2.679 134 S HA 0.384 4.854 4.470 -0.000 0.000 0.233 134 S C 1.014 175.628 174.600 0.023 0.000 0.951 134 S CA -0.276 57.939 58.200 0.025 0.000 0.973 134 S CB -0.286 62.922 63.200 0.013 0.000 0.778 134 S HN 0.476 nan 8.310 nan 0.000 0.477 135 L N -0.960 120.279 121.223 0.027 0.000 3.857 135 L HA 0.404 4.744 4.340 -0.000 0.000 0.369 135 L C 1.153 178.046 176.870 0.037 0.000 1.105 135 L CA 0.143 54.995 54.840 0.020 0.000 1.360 135 L CB 0.357 42.415 42.059 -0.001 0.000 1.813 135 L HN 0.458 nan 8.230 nan 0.000 0.630 136 G N 1.399 110.245 108.800 0.076 0.000 2.151 136 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.156 136 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.156 136 G C -0.158 174.715 174.900 -0.044 0.000 1.017 136 G CA -0.132 45.080 45.100 0.186 0.000 0.686 136 G HN 0.014 nan 8.290 nan 0.000 0.503 137 V N 2.477 122.307 119.914 -0.140 0.000 2.218 137 V HA 0.371 4.491 4.120 -0.000 0.000 0.261 137 V C 1.199 177.105 176.094 -0.315 0.000 1.142 137 V CA 0.147 62.326 62.300 -0.203 0.000 0.965 137 V CB 0.150 31.903 31.823 -0.116 0.000 1.190 137 V HN 0.402 nan 8.190 nan 0.000 0.478 138 T N 4.429 118.661 114.554 -0.536 0.000 2.680 138 T HA 0.486 4.836 4.350 -0.000 0.000 0.314 138 T C 0.119 174.646 174.700 -0.289 0.000 1.045 138 T CA 0.295 62.042 62.100 -0.588 0.000 1.025 138 T CB 0.921 69.306 68.868 -0.806 0.000 1.000 138 T HN 0.343 nan 8.240 nan 0.000 0.535 139 I N 0.113 120.551 120.570 -0.221 0.000 3.042 139 I HA 0.535 4.705 4.170 -0.000 0.000 0.310 139 I C -0.176 175.887 176.117 -0.090 0.000 1.117 139 I CA -0.937 60.288 61.300 -0.125 0.000 1.003 139 I CB 2.488 40.432 38.000 -0.094 0.000 1.228 139 I HN 0.672 nan 8.210 nan 0.000 0.443 140 E N 0.000 120.166 120.200 -0.057 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 140 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440