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 1vq6_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 0.000 174.902 174.900 0.004 0.000 0.000 71 G CA 0.000 45.102 45.100 0.004 0.000 0.000 72 V N 4.273 124.190 119.914 0.005 0.000 2.931 72 V HA 0.101 4.221 4.120 -0.000 0.000 0.290 72 V C -1.183 174.912 176.094 0.002 0.000 1.315 72 V CA 0.104 62.406 62.300 0.004 0.000 1.393 72 V CB -0.140 31.686 31.823 0.005 0.000 0.887 72 V HN 0.618 nan 8.190 nan 0.000 0.520 73 P HA 0.020 nan 4.420 nan 0.000 0.268 73 P C -2.364 174.936 177.300 0.001 0.000 1.189 73 P CA -0.664 62.437 63.100 0.002 0.000 0.771 73 P CB -0.510 31.192 31.700 0.003 0.000 0.822 74 P HA -0.031 nan 4.420 nan 0.000 0.270 74 P C 0.879 178.178 177.300 -0.002 0.000 1.227 74 P CA 0.146 63.246 63.100 0.000 0.000 0.788 74 P CB 0.213 31.915 31.700 0.002 0.000 0.926 75 T N 1.377 115.928 114.554 -0.004 0.000 2.643 75 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 75 T C 1.962 176.661 174.700 -0.003 0.000 1.045 75 T CA 2.215 64.311 62.100 -0.007 0.000 1.155 75 T CB -1.052 67.810 68.868 -0.011 0.000 0.863 75 T HN 0.542 nan 8.240 nan 0.000 0.420 76 A N 1.427 124.247 122.820 0.000 0.000 1.985 76 A HA -0.304 4.016 4.320 -0.000 0.000 0.223 76 A C 2.152 179.742 177.584 0.010 0.000 1.189 76 A CA 2.335 54.375 52.037 0.005 0.000 0.658 76 A CB -0.708 18.296 19.000 0.007 0.000 0.820 76 A HN 0.655 nan 8.150 nan 0.000 0.464 77 E N -0.566 119.639 120.200 0.009 0.000 2.014 77 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 77 E C 1.956 178.563 176.600 0.012 0.000 0.980 77 E CA 0.843 57.250 56.400 0.012 0.000 0.807 77 E CB -0.307 29.398 29.700 0.010 0.000 0.770 77 E HN 0.579 nan 8.360 nan 0.000 0.451 78 L N 1.072 122.299 121.223 0.006 0.000 2.171 78 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 78 L C 2.348 179.222 176.870 0.006 0.000 1.084 78 L CA 1.072 55.914 54.840 0.003 0.000 0.771 78 L CB -0.601 41.455 42.059 -0.005 0.000 0.890 78 L HN 0.245 nan 8.230 nan 0.000 0.437 79 I N -0.432 120.142 120.570 0.007 0.000 2.206 79 I HA -0.241 3.929 4.170 -0.000 0.000 0.239 79 I C 2.372 178.508 176.117 0.032 0.000 1.078 79 I CA 1.110 62.415 61.300 0.009 0.000 1.367 79 I CB -0.302 37.697 38.000 -0.002 0.000 1.078 79 I HN 0.114 nan 8.210 nan 0.000 0.413 80 K N 0.906 121.330 120.400 0.040 0.000 2.366 80 K HA -0.203 4.117 4.320 -0.000 0.000 0.202 80 K C 1.272 177.916 176.600 0.073 0.000 1.045 80 K CA 1.221 57.550 56.287 0.069 0.000 0.934 80 K CB -0.241 32.293 32.500 0.056 0.000 0.746 80 K HN 0.423 nan 8.250 nan 0.000 0.470 81 D N 0.926 121.354 120.400 0.047 0.000 2.119 81 D HA -0.100 4.540 4.640 -0.000 0.000 0.231 81 D C 1.598 177.927 176.300 0.048 0.000 0.999 81 D CA 0.853 54.876 54.000 0.037 0.000 0.915 81 D CB -0.318 40.495 40.800 0.022 0.000 1.017 81 D HN 0.154 nan 8.370 nan 0.000 0.437 82 E N 0.835 121.058 120.200 0.038 0.000 2.284 82 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 82 E C 1.863 178.509 176.600 0.077 0.000 1.008 82 E CA 0.740 57.164 56.400 0.041 0.000 0.829 82 E CB -0.054 29.660 29.700 0.024 0.000 0.744 82 E HN 0.207 nan 8.360 nan 0.000 0.491 83 A N 0.372 123.256 122.820 0.107 0.000 1.930 83 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 83 A C 2.085 179.910 177.584 0.402 0.000 1.175 83 A CA 1.438 53.593 52.037 0.197 0.000 0.627 83 A CB -0.582 18.515 19.000 0.162 0.000 0.815 83 A HN 0.392 nan 8.150 nan 0.000 0.443 84 G N -3.281 105.659 108.800 0.233 0.000 2.141 84 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 84 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 84 G C -0.053 174.749 174.900 -0.163 0.000 0.982 84 G CA 0.401 45.523 45.100 0.036 0.000 0.662 84 G HN 0.460 nan 8.290 nan 0.000 0.527 85 F N -0.578 119.372 119.950 0.000 0.000 2.611 85 F HA 0.706 5.233 4.527 -0.000 0.000 0.324 85 F C 0.986 176.788 175.800 0.004 0.000 1.061 85 F CA -0.886 57.116 58.000 0.004 0.000 0.954 85 F CB 1.354 40.359 39.000 0.007 0.000 1.301 85 F HN 0.031 nan 8.300 nan 0.000 0.482 86 E N -0.524 119.787 120.200 0.184 0.000 2.343 86 E HA 0.180 4.530 4.350 -0.000 0.000 0.223 86 E C -0.210 176.450 176.600 0.099 0.000 0.977 86 E CA -0.082 56.380 56.400 0.104 0.000 1.027 86 E CB -0.393 29.341 29.700 0.057 0.000 1.769 86 E HN 0.456 nan 8.360 nan 0.000 0.531 87 T N 1.440 116.047 114.554 0.088 0.000 2.937 87 T HA 0.235 4.585 4.350 -0.000 0.000 0.316 87 T C 0.607 175.349 174.700 0.070 0.000 1.079 87 T CA 0.252 62.393 62.100 0.068 0.000 1.131 87 T CB 0.781 69.684 68.868 0.059 0.000 1.000 87 T HN 0.346 nan 8.240 nan 0.000 0.549 88 G N 1.534 110.361 108.800 0.045 0.000 2.580 88 G HA2 0.466 4.426 3.960 -0.000 0.000 0.225 88 G HA3 0.466 4.426 3.960 -0.000 0.000 0.225 88 G C -0.039 174.878 174.900 0.029 0.000 1.521 88 G CA -0.347 44.772 45.100 0.031 0.000 1.068 88 G HN 0.890 nan 8.290 nan 0.000 0.564 89 S N -2.147 113.566 115.700 0.021 0.000 2.566 89 S HA 0.559 5.029 4.470 -0.000 0.000 0.298 89 S C 1.063 175.671 174.600 0.014 0.000 1.083 89 S CA 0.095 58.307 58.200 0.019 0.000 0.978 89 S CB 1.666 64.877 63.200 0.018 0.000 1.073 89 S HN 0.978 nan 8.310 nan 0.000 0.491 90 G N 0.029 108.834 108.800 0.009 0.000 2.471 90 G HA2 0.140 4.100 3.960 -0.000 0.000 0.219 90 G HA3 0.140 4.100 3.960 -0.000 0.000 0.219 90 G C 0.139 175.039 174.900 -0.001 0.000 1.125 90 G CA 0.192 45.295 45.100 0.005 0.000 0.775 90 G HN 0.792 nan 8.290 nan 0.000 0.548 91 E N 0.500 120.697 120.200 -0.006 0.000 2.738 91 E HA 0.154 4.504 4.350 -0.000 0.000 0.347 91 E C -2.767 173.822 176.600 -0.019 0.000 1.077 91 E CA -1.534 54.858 56.400 -0.014 0.000 0.755 91 E CB 2.527 32.212 29.700 -0.025 0.000 1.576 91 E HN 0.152 nan 8.360 nan 0.000 0.379 92 P HA -0.134 nan 4.420 nan 0.000 0.270 92 P C 0.331 177.636 177.300 0.009 0.000 1.227 92 P CA 0.357 63.477 63.100 0.033 0.000 0.788 92 P CB 0.981 32.714 31.700 0.054 0.000 0.926 93 Q N -0.989 118.851 119.800 0.065 0.000 2.284 93 Q HA -0.266 4.074 4.340 -0.000 0.000 0.205 93 Q C 0.316 176.124 176.000 -0.321 0.000 0.682 93 Q CA 2.028 57.815 55.803 -0.028 0.000 1.401 93 Q CB -0.947 27.830 28.738 0.065 0.000 1.643 93 Q HN 0.647 nan 8.270 nan 0.000 0.717 94 E N -1.083 118.951 120.200 -0.277 0.000 2.500 94 E HA 0.119 4.469 4.350 -0.000 0.000 0.217 94 E C -0.556 175.887 176.600 -0.262 0.000 0.848 94 E CA 0.236 56.484 56.400 -0.252 0.000 1.217 94 E CB 0.808 30.431 29.700 -0.128 0.000 1.217 94 E HN 0.225 nan 8.360 nan 0.000 0.573 95 D N 0.878 121.145 120.400 -0.222 0.000 2.714 95 D HA 0.150 4.790 4.640 -0.000 0.000 0.264 95 D C -0.838 175.458 176.300 -0.007 0.000 1.231 95 D CA -0.218 53.708 54.000 -0.123 0.000 0.802 95 D CB 0.050 40.819 40.800 -0.052 0.000 1.319 95 D HN 0.010 nan 8.370 nan 0.000 0.528 96 F N 0.537 120.452 119.950 -0.058 0.000 2.623 96 F HA -0.086 4.441 4.527 -0.000 0.000 0.383 96 F C 1.772 177.492 175.800 -0.132 0.000 1.077 96 F CA -0.167 57.778 58.000 -0.091 0.000 1.268 96 F CB 0.962 39.914 39.000 -0.080 0.000 1.053 96 F HN 0.026 nan 8.300 nan 0.000 0.571 97 V N 2.261 122.164 119.914 -0.019 0.000 3.572 97 V HA 0.330 4.450 4.120 -0.000 0.000 0.260 97 V C 0.587 176.224 176.094 -0.762 0.000 1.324 97 V CA 0.649 62.797 62.300 -0.253 0.000 1.068 97 V CB 0.305 32.016 31.823 -0.187 0.000 0.837 97 V HN 0.805 nan 8.190 nan 0.000 0.450 98 A N -0.761 121.697 122.820 -0.604 0.000 2.583 98 A HA 0.777 5.097 4.320 -0.000 0.000 0.289 98 A C -1.924 175.452 177.584 -0.347 0.000 1.151 98 A CA -0.504 51.106 52.037 -0.712 0.000 0.695 98 A CB 1.798 20.360 19.000 -0.730 0.000 1.290 98 A HN 0.125 nan 8.150 nan 0.000 0.419 99 D N -0.878 119.390 120.400 -0.219 0.000 2.592 99 D HA 0.788 5.428 4.640 -0.000 0.000 0.263 99 D C -1.287 174.958 176.300 -0.092 0.000 1.132 99 D CA -0.048 53.852 54.000 -0.166 0.000 0.996 99 D CB 1.886 42.609 40.800 -0.129 0.000 1.442 99 D HN 0.475 nan 8.370 nan 0.000 0.486 100 L N 0.316 121.486 121.223 -0.087 0.000 2.545 100 L HA 0.286 4.626 4.340 -0.000 0.000 0.258 100 L C -0.009 176.831 176.870 -0.050 0.000 0.942 100 L CA -0.868 53.941 54.840 -0.052 0.000 0.855 100 L CB 2.100 44.127 42.059 -0.053 0.000 1.374 100 L HN 0.442 nan 8.230 nan 0.000 0.411 101 S N 0.257 115.938 115.700 -0.031 0.000 2.645 101 S HA 0.402 4.872 4.470 -0.000 0.000 0.266 101 S C 1.019 175.602 174.600 -0.029 0.000 1.258 101 S CA -0.688 57.496 58.200 -0.028 0.000 0.990 101 S CB 1.665 64.855 63.200 -0.016 0.000 0.967 101 S HN 0.341 nan 8.310 nan 0.000 0.556 102 V N 1.214 121.112 119.914 -0.026 0.000 2.343 102 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 102 V C 2.276 178.359 176.094 -0.018 0.000 1.051 102 V CA 2.120 64.406 62.300 -0.024 0.000 1.036 102 V CB -1.027 30.785 31.823 -0.019 0.000 0.654 102 V HN 0.863 nan 8.190 nan 0.000 0.451 103 D N -0.179 120.213 120.400 -0.013 0.000 2.158 103 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 103 D C 2.298 178.591 176.300 -0.010 0.000 0.995 103 D CA 1.487 55.481 54.000 -0.008 0.000 0.846 103 D CB -0.115 40.682 40.800 -0.005 0.000 0.941 103 D HN 0.576 nan 8.370 nan 0.000 0.456 104 Q N 0.244 120.036 119.800 -0.013 0.000 2.050 104 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 104 Q C 2.464 178.452 176.000 -0.019 0.000 0.980 104 Q CA 0.928 56.723 55.803 -0.013 0.000 0.840 104 Q CB 0.039 28.769 28.738 -0.013 0.000 0.898 104 Q HN 0.164 nan 8.270 nan 0.000 0.424 105 V N 1.191 121.090 119.914 -0.025 0.000 2.759 105 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 105 V C 1.867 177.940 176.094 -0.034 0.000 1.080 105 V CA 1.509 63.790 62.300 -0.033 0.000 1.101 105 V CB -0.406 31.395 31.823 -0.037 0.000 0.698 105 V HN 0.279 nan 8.190 nan 0.000 0.477 106 K N -0.113 120.272 120.400 -0.024 0.000 2.097 106 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 106 K C 2.281 178.867 176.600 -0.022 0.000 1.050 106 K CA 1.283 57.558 56.287 -0.020 0.000 0.938 106 K CB -0.138 32.358 32.500 -0.007 0.000 0.718 106 K HN 0.553 nan 8.250 nan 0.000 0.442 107 Q N 0.625 120.415 119.800 -0.017 0.000 2.046 107 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 107 Q C 2.140 178.125 176.000 -0.026 0.000 0.975 107 Q CA 1.118 56.914 55.803 -0.012 0.000 0.836 107 Q CB -0.090 28.644 28.738 -0.006 0.000 0.896 107 Q HN 0.300 nan 8.270 nan 0.000 0.428 108 I N 0.878 121.428 120.570 -0.033 0.000 2.423 108 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 108 I C 2.264 178.335 176.117 -0.078 0.000 1.151 108 I CA 0.876 62.151 61.300 -0.042 0.000 1.421 108 I CB -0.336 37.642 38.000 -0.037 0.000 1.079 108 I HN 0.176 nan 8.210 nan 0.000 0.431 109 A N 0.416 123.175 122.820 -0.101 0.000 2.014 109 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 109 A C 2.143 179.537 177.584 -0.316 0.000 1.163 109 A CA 1.068 52.987 52.037 -0.197 0.000 0.652 109 A CB -0.354 18.553 19.000 -0.155 0.000 0.808 109 A HN 0.430 nan 8.150 nan 0.000 0.449 110 E N -0.159 119.967 120.200 -0.124 0.000 2.106 110 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 110 E C 2.187 178.817 176.600 0.050 0.000 0.984 110 E CA 1.315 57.724 56.400 0.016 0.000 0.806 110 E CB -0.147 29.584 29.700 0.053 0.000 0.750 110 E HN 0.761 nan 8.360 nan 0.000 0.458 111 Q N 0.630 120.421 119.800 -0.015 0.000 2.008 111 Q HA -0.023 4.317 4.340 -0.000 0.000 0.196 111 Q C 1.947 177.945 176.000 -0.003 0.000 0.973 111 Q CA 0.591 56.397 55.803 0.005 0.000 0.826 111 Q CB 0.025 28.759 28.738 -0.006 0.000 0.894 111 Q HN -0.058 nan 8.270 nan 0.000 0.439 112 K N 0.499 120.866 120.400 -0.055 0.000 2.520 112 K HA -0.127 4.193 4.320 -0.000 0.000 0.197 112 K C 1.583 178.164 176.600 -0.031 0.000 1.043 112 K CA 0.676 56.934 56.287 -0.050 0.000 0.944 112 K CB -0.255 32.203 32.500 -0.070 0.000 0.770 112 K HN 0.358 nan 8.250 nan 0.000 0.480 113 H N 0.924 119.987 119.070 -0.012 0.000 2.368 113 H HA -0.143 4.413 4.556 -0.000 0.000 0.292 113 H C -0.759 174.553 175.328 -0.027 0.000 1.117 113 H CA 1.829 57.865 56.048 -0.019 0.000 1.231 113 H CB -1.104 28.645 29.762 -0.022 0.000 1.359 113 H HN 0.289 nan 8.280 nan 0.000 0.490 114 P HA -0.083 nan 4.420 nan 0.000 0.217 114 P C 0.769 178.084 177.300 0.025 0.000 1.151 114 P CA 1.329 64.456 63.100 0.044 0.000 0.828 114 P CB 0.078 31.796 31.700 0.030 0.000 0.788 115 D N -0.297 120.115 120.400 0.020 0.000 2.349 115 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 115 D C 0.957 177.262 176.300 0.009 0.000 1.029 115 D CA 0.505 54.511 54.000 0.009 0.000 0.879 115 D CB 0.319 41.121 40.800 0.003 0.000 0.906 115 D HN 0.292 nan 8.370 nan 0.000 0.528 116 L N -0.183 121.051 121.223 0.018 0.000 2.303 116 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 116 L C 1.189 178.077 176.870 0.031 0.000 1.011 116 L CA -0.795 54.057 54.840 0.021 0.000 0.818 116 L CB 2.022 44.085 42.059 0.007 0.000 1.326 116 L HN -0.290 nan 8.230 nan 0.000 0.435 117 L N -0.297 120.952 121.223 0.044 0.000 2.638 117 L HA 0.117 4.457 4.340 -0.000 0.000 0.232 117 L C 0.952 177.893 176.870 0.119 0.000 1.099 117 L CA 0.030 54.905 54.840 0.058 0.000 0.883 117 L CB 0.359 42.471 42.059 0.088 0.000 1.136 117 L HN 0.687 nan 8.230 nan 0.000 0.492 118 S N -0.639 115.142 115.700 0.134 0.000 2.546 118 S HA -0.028 4.442 4.470 -0.000 0.000 0.290 118 S C 0.608 175.344 174.600 0.227 0.000 1.262 118 S CA -0.233 58.089 58.200 0.203 0.000 1.083 118 S CB 0.132 63.408 63.200 0.128 0.000 0.859 118 S HN 0.150 nan 8.310 nan 0.000 0.495 119 Y N 1.239 121.567 120.300 0.046 0.000 2.571 119 Y HA 0.147 4.697 4.550 -0.000 0.000 0.294 119 Y C 1.072 176.998 175.900 0.043 0.000 1.141 119 Y CA 0.049 58.170 58.100 0.035 0.000 1.308 119 Y CB -0.114 38.357 38.460 0.018 0.000 1.002 119 Y HN 0.639 nan 8.280 nan 0.000 0.551 120 D N -1.391 119.137 120.400 0.213 0.000 2.450 120 D HA 0.319 4.959 4.640 -0.000 0.000 0.238 120 D C 0.927 177.335 176.300 0.180 0.000 1.020 120 D CA -0.471 53.620 54.000 0.153 0.000 1.010 120 D CB 1.972 42.837 40.800 0.109 0.000 1.342 120 D HN -0.056 nan 8.370 nan 0.000 0.530 121 L N 0.040 121.360 121.223 0.162 0.000 2.341 121 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 121 L C 2.229 179.136 176.870 0.061 0.000 1.115 121 L CA 0.649 55.583 54.840 0.157 0.000 0.820 121 L CB -0.456 41.693 42.059 0.149 0.000 0.944 121 L HN 0.325 nan 8.230 nan 0.000 0.452 122 T N 0.286 114.876 114.554 0.060 0.000 2.595 122 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 122 T C 1.740 176.454 174.700 0.025 0.000 1.058 122 T CA 1.799 63.919 62.100 0.034 0.000 1.166 122 T CB -0.300 68.588 68.868 0.035 0.000 0.863 122 T HN 0.346 nan 8.240 nan 0.000 0.415 123 N N 1.685 120.408 118.700 0.040 0.000 2.149 123 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 123 N C 2.184 177.705 175.510 0.017 0.000 1.019 123 N CA 1.250 54.320 53.050 0.034 0.000 0.857 123 N CB -0.544 37.978 38.487 0.057 0.000 0.997 123 N HN 0.418 nan 8.380 nan 0.000 0.426 124 A N 1.485 124.312 122.820 0.011 0.000 1.917 124 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 124 A C 2.479 180.027 177.584 -0.059 0.000 1.182 124 A CA 2.218 54.226 52.037 -0.049 0.000 0.633 124 A CB -0.881 18.030 19.000 -0.149 0.000 0.819 124 A HN 0.362 nan 8.150 nan 0.000 0.448 125 A N -0.153 122.641 122.820 -0.044 0.000 1.858 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 125 A C 2.068 179.635 177.584 -0.028 0.000 1.190 125 A CA 1.884 53.898 52.037 -0.040 0.000 0.617 125 A CB -0.553 18.431 19.000 -0.027 0.000 0.827 125 A HN 0.577 nan 8.150 nan 0.000 0.443 126 K N -0.083 120.307 120.400 -0.016 0.000 2.059 126 K HA -0.252 4.067 4.320 -0.000 0.000 0.212 126 K C 1.949 178.542 176.600 -0.012 0.000 1.050 126 K CA 1.960 58.241 56.287 -0.010 0.000 0.927 126 K CB -0.334 32.166 32.500 -0.001 0.000 0.714 126 K HN 0.679 nan 8.250 nan 0.000 0.447 127 E N 0.541 120.733 120.200 -0.013 0.000 2.017 127 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 127 E C 2.182 178.770 176.600 -0.020 0.000 0.997 127 E CA 1.585 57.977 56.400 -0.012 0.000 0.804 127 E CB -0.233 29.460 29.700 -0.012 0.000 0.757 127 E HN 0.052 nan 8.360 nan 0.000 0.448 128 V N 1.460 121.355 119.914 -0.031 0.000 2.282 128 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 128 V C 2.447 178.523 176.094 -0.031 0.000 1.057 128 V CA 1.615 63.895 62.300 -0.034 0.000 1.032 128 V CB -0.605 31.191 31.823 -0.045 0.000 0.645 128 V HN 0.135 nan 8.190 nan 0.000 0.447 129 V N 1.077 120.972 119.914 -0.031 0.000 2.594 129 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 129 V C 2.552 178.631 176.094 -0.025 0.000 1.069 129 V CA 1.936 64.216 62.300 -0.034 0.000 1.082 129 V CB -1.414 30.390 31.823 -0.032 0.000 0.680 129 V HN 0.627 nan 8.190 nan 0.000 0.469 130 G N -0.415 108.375 108.800 -0.017 0.000 2.534 130 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 130 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 130 G C 1.431 176.328 174.900 -0.006 0.000 1.128 130 G CA 1.233 46.328 45.100 -0.008 0.000 0.784 130 G HN 0.518 nan 8.290 nan 0.000 0.542 131 T N -0.503 114.044 114.554 -0.011 0.000 3.086 131 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 131 T C 1.983 176.676 174.700 -0.012 0.000 1.074 131 T CA 0.122 62.217 62.100 -0.008 0.000 0.988 131 T CB 0.099 68.962 68.868 -0.008 0.000 0.988 131 T HN 0.330 nan 8.240 nan 0.000 0.530 132 C N 1.303 120.590 119.300 -0.022 0.000 2.684 132 C HA 0.041 4.501 4.460 -0.000 0.000 0.283 132 C C 2.790 177.763 174.990 -0.028 0.000 1.346 132 C CA 0.296 59.291 59.018 -0.038 0.000 1.707 132 C CB -1.016 26.686 27.740 -0.064 0.000 2.137 132 C HN 0.422 nan 8.230 nan 0.000 0.544 133 T N 1.957 116.498 114.554 -0.022 0.000 3.139 133 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 133 T C 1.461 176.208 174.700 0.077 0.000 1.164 133 T CA 1.448 63.570 62.100 0.035 0.000 1.075 133 T CB -0.426 68.469 68.868 0.044 0.000 0.904 133 T HN 0.721 nan 8.240 nan 0.000 0.540 134 S N 0.145 115.867 115.700 0.037 0.000 2.597 134 S HA 0.341 4.811 4.470 -0.000 0.000 0.224 134 S C 1.153 175.772 174.600 0.031 0.000 0.955 134 S CA -0.297 57.923 58.200 0.033 0.000 0.933 134 S CB -0.224 62.986 63.200 0.017 0.000 0.788 134 S HN 0.477 nan 8.310 nan 0.000 0.488 135 L N -0.697 120.548 121.223 0.038 0.000 3.316 135 L HA 0.460 4.800 4.340 -0.000 0.000 0.300 135 L C 1.055 177.957 176.870 0.052 0.000 1.128 135 L CA 0.116 54.973 54.840 0.027 0.000 1.111 135 L CB 0.296 42.357 42.059 0.002 0.000 1.687 135 L HN 0.426 nan 8.230 nan 0.000 0.594 136 G N 1.707 110.571 108.800 0.107 0.000 2.427 136 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.193 136 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.193 136 G C -0.400 174.498 174.900 -0.004 0.000 1.086 136 G CA -0.232 45.026 45.100 0.264 0.000 0.818 136 G HN -0.001 nan 8.290 nan 0.000 0.490 137 V N 1.724 121.547 119.914 -0.152 0.000 2.260 137 V HA 0.371 4.491 4.120 -0.000 0.000 0.263 137 V C 1.237 177.096 176.094 -0.392 0.000 1.036 137 V CA 0.035 62.180 62.300 -0.259 0.000 0.874 137 V CB 0.253 31.983 31.823 -0.154 0.000 1.116 137 V HN 0.495 nan 8.190 nan 0.000 0.454 138 T N 3.663 117.798 114.554 -0.699 0.000 2.589 138 T HA 0.427 4.777 4.350 -0.000 0.000 0.342 138 T C 0.126 174.622 174.700 -0.339 0.000 1.044 138 T CA 0.506 62.188 62.100 -0.697 0.000 1.020 138 T CB 0.679 69.038 68.868 -0.848 0.000 1.070 138 T HN 0.382 nan 8.240 nan 0.000 0.524 139 I N -0.416 120.007 120.570 -0.246 0.000 3.191 139 I HA 0.515 4.685 4.170 -0.000 0.000 0.313 139 I C -0.511 175.544 176.117 -0.103 0.000 1.193 139 I CA -0.982 60.231 61.300 -0.144 0.000 0.968 139 I CB 2.616 40.551 38.000 -0.109 0.000 1.262 139 I HN 0.676 nan 8.210 nan 0.000 0.456 140 E N 0.000 120.159 120.200 -0.069 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 140 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440