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 1vq8_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 -0.003 0.000 0.000 71 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 72 V N 4.795 124.706 119.914 -0.004 0.000 2.788 72 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 72 V C -1.214 174.875 176.094 -0.009 0.000 1.069 72 V CA -0.569 61.726 62.300 -0.008 0.000 1.173 72 V CB 0.535 32.350 31.823 -0.014 0.000 0.925 72 V HN 0.519 nan 8.190 nan 0.000 0.492 73 P HA 0.134 nan 4.420 nan 0.000 0.269 73 P C -2.519 174.775 177.300 -0.010 0.000 1.211 73 P CA -0.941 62.154 63.100 -0.008 0.000 0.781 73 P CB -0.294 31.402 31.700 -0.007 0.000 0.877 74 P HA 0.004 nan 4.420 nan 0.000 0.272 74 P C 0.877 178.171 177.300 -0.009 0.000 1.230 74 P CA 0.050 63.146 63.100 -0.008 0.000 0.788 74 P CB 0.219 31.917 31.700 -0.004 0.000 0.949 75 T N 1.451 115.998 114.554 -0.011 0.000 2.635 75 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 75 T C 1.898 176.594 174.700 -0.007 0.000 1.040 75 T CA 2.347 64.439 62.100 -0.012 0.000 1.156 75 T CB -1.044 67.816 68.868 -0.012 0.000 0.863 75 T HN 0.554 nan 8.240 nan 0.000 0.430 76 A N 1.796 124.614 122.820 -0.003 0.000 1.916 76 A HA -0.364 3.956 4.320 -0.000 0.000 0.224 76 A C 2.181 179.769 177.584 0.005 0.000 1.366 76 A CA 2.645 54.683 52.037 0.002 0.000 0.692 76 A CB -0.976 18.026 19.000 0.004 0.000 0.841 76 A HN 0.563 nan 8.150 nan 0.000 0.480 77 E N -0.194 120.009 120.200 0.005 0.000 2.028 77 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 77 E C 1.938 178.542 176.600 0.007 0.000 0.984 77 E CA 0.928 57.333 56.400 0.008 0.000 0.800 77 E CB -0.449 29.255 29.700 0.006 0.000 0.758 77 E HN 0.595 nan 8.360 nan 0.000 0.448 78 L N 0.620 121.843 121.223 -0.001 0.000 2.283 78 L HA -0.247 4.093 4.340 -0.000 0.000 0.217 78 L C 2.104 178.973 176.870 -0.001 0.000 1.104 78 L CA 1.007 55.844 54.840 -0.005 0.000 0.772 78 L CB -0.570 41.479 42.059 -0.016 0.000 0.899 78 L HN 0.214 nan 8.230 nan 0.000 0.439 79 I N -0.528 120.043 120.570 0.002 0.000 2.339 79 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 79 I C 2.246 178.379 176.117 0.025 0.000 1.096 79 I CA 1.010 62.313 61.300 0.004 0.000 1.408 79 I CB -0.240 37.758 38.000 -0.003 0.000 1.092 79 I HN 0.113 nan 8.210 nan 0.000 0.423 80 K N 0.891 121.312 120.400 0.036 0.000 2.442 80 K HA -0.141 4.179 4.320 -0.000 0.000 0.198 80 K C 1.249 177.884 176.600 0.059 0.000 1.044 80 K CA 0.922 57.248 56.287 0.066 0.000 0.948 80 K CB -0.121 32.416 32.500 0.061 0.000 0.762 80 K HN 0.381 nan 8.250 nan 0.000 0.472 81 D N 1.197 121.617 120.400 0.035 0.000 2.110 81 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 81 D C 0.934 177.250 176.300 0.027 0.000 0.975 81 D CA 1.065 55.079 54.000 0.023 0.000 0.839 81 D CB 0.072 40.878 40.800 0.010 0.000 0.996 81 D HN 0.266 nan 8.370 nan 0.000 0.464 82 E N 0.230 120.445 120.200 0.025 0.000 2.368 82 E HA 0.253 4.603 4.350 -0.000 0.000 0.188 82 E C 0.807 177.436 176.600 0.049 0.000 1.061 82 E CA -0.247 56.169 56.400 0.026 0.000 0.933 82 E CB 0.642 30.349 29.700 0.011 0.000 1.091 82 E HN 0.132 nan 8.360 nan 0.000 0.458 83 A N -0.122 122.749 122.820 0.085 0.000 2.026 83 A HA 0.415 4.735 4.320 -0.000 0.000 0.201 83 A C 1.756 179.516 177.584 0.292 0.000 1.318 83 A CA 0.638 52.773 52.037 0.163 0.000 0.857 83 A CB 0.261 19.352 19.000 0.152 0.000 0.939 83 A HN 0.308 nan 8.150 nan 0.000 0.476 84 G N -2.007 106.891 108.800 0.164 0.000 2.157 84 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.239 84 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.239 84 G C -0.021 174.756 174.900 -0.205 0.000 0.982 84 G CA 0.472 45.565 45.100 -0.012 0.000 0.650 84 G HN 0.419 nan 8.290 nan 0.000 0.527 85 F N -0.845 119.104 119.950 -0.001 0.000 2.639 85 F HA 0.759 5.286 4.527 -0.000 0.000 0.339 85 F C 1.168 176.969 175.800 0.002 0.000 1.071 85 F CA -0.872 57.130 58.000 0.003 0.000 0.994 85 F CB 1.356 40.359 39.000 0.006 0.000 1.341 85 F HN -0.076 nan 8.300 nan 0.000 0.498 86 E N -1.056 119.263 120.200 0.198 0.000 2.399 86 E HA 0.191 4.541 4.350 -0.000 0.000 0.206 86 E C -0.468 176.188 176.600 0.094 0.000 0.812 86 E CA 0.439 56.903 56.400 0.106 0.000 1.138 86 E CB 0.617 30.352 29.700 0.058 0.000 1.140 86 E HN 0.425 nan 8.360 nan 0.000 0.536 87 T N 0.552 115.170 114.554 0.107 0.000 2.829 87 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 87 T C 0.163 174.900 174.700 0.061 0.000 0.999 87 T CA -0.488 61.654 62.100 0.071 0.000 0.983 87 T CB 1.636 70.539 68.868 0.057 0.000 0.968 87 T HN 0.195 nan 8.240 nan 0.000 0.446 88 G N 1.921 110.742 108.800 0.035 0.000 2.594 88 G HA2 0.412 4.372 3.960 -0.000 0.000 0.243 88 G HA3 0.412 4.372 3.960 -0.000 0.000 0.243 88 G C 0.446 175.357 174.900 0.017 0.000 1.229 88 G CA -0.563 44.547 45.100 0.017 0.000 0.843 88 G HN 0.832 nan 8.290 nan 0.000 0.578 89 S N -0.115 115.590 115.700 0.008 0.000 2.608 89 S HA 0.375 4.845 4.470 -0.000 0.000 0.261 89 S C 1.733 176.338 174.600 0.010 0.000 1.314 89 S CA 0.079 58.285 58.200 0.010 0.000 0.992 89 S CB 1.298 64.502 63.200 0.006 0.000 0.935 89 S HN 1.018 nan 8.310 nan 0.000 0.564 90 G N -0.348 108.456 108.800 0.006 0.000 2.448 90 G HA2 0.066 4.026 3.960 -0.000 0.000 0.219 90 G HA3 0.066 4.026 3.960 -0.000 0.000 0.219 90 G C 0.179 175.079 174.900 -0.000 0.000 1.127 90 G CA 0.289 45.391 45.100 0.003 0.000 0.766 90 G HN 0.789 nan 8.290 nan 0.000 0.552 91 E N 0.630 120.828 120.200 -0.004 0.000 2.281 91 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 91 E C -2.830 173.771 176.600 0.002 0.000 0.893 91 E CA -2.064 54.332 56.400 -0.007 0.000 0.798 91 E CB 3.020 32.707 29.700 -0.021 0.000 1.245 91 E HN 0.051 nan 8.360 nan 0.000 0.410 92 P HA -0.082 nan 4.420 nan 0.000 0.271 92 P C 0.291 177.631 177.300 0.066 0.000 1.218 92 P CA 0.393 63.522 63.100 0.048 0.000 0.780 92 P CB 1.653 33.375 31.700 0.038 0.000 0.901 93 Q N 0.234 120.138 119.800 0.174 0.000 2.281 93 Q HA -0.313 4.027 4.340 -0.000 0.000 0.148 93 Q C 0.847 176.798 176.000 -0.082 0.000 1.069 93 Q CA 2.293 58.262 55.803 0.277 0.000 1.297 93 Q CB -1.223 27.612 28.738 0.161 0.000 1.268 93 Q HN 0.618 nan 8.270 nan 0.000 0.952 94 E N -0.055 120.071 120.200 -0.124 0.000 2.075 94 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 94 E C -0.244 176.171 176.600 -0.309 0.000 0.969 94 E CA 0.806 57.068 56.400 -0.230 0.000 0.815 94 E CB 0.241 29.872 29.700 -0.114 0.000 0.776 94 E HN 0.304 nan 8.360 nan 0.000 0.457 95 D N 0.867 121.177 120.400 -0.151 0.000 2.473 95 D HA 0.158 4.798 4.640 -0.000 0.000 0.226 95 D C -0.905 175.424 176.300 0.049 0.000 1.089 95 D CA -0.159 53.784 54.000 -0.094 0.000 0.883 95 D CB 0.255 41.031 40.800 -0.039 0.000 1.029 95 D HN 0.034 nan 8.370 nan 0.000 0.517 96 F N 1.533 121.440 119.950 -0.070 0.000 2.502 96 F HA -0.038 4.489 4.527 -0.000 0.000 0.371 96 F C 1.780 177.479 175.800 -0.168 0.000 1.083 96 F CA -0.727 57.211 58.000 -0.102 0.000 1.174 96 F CB 1.001 39.950 39.000 -0.084 0.000 1.096 96 F HN 0.111 nan 8.300 nan 0.000 0.545 97 V N 3.524 123.411 119.914 -0.045 0.000 2.374 97 V HA 0.043 4.162 4.120 -0.000 0.000 0.241 97 V C 1.011 176.686 176.094 -0.698 0.000 1.034 97 V CA 1.342 63.445 62.300 -0.328 0.000 1.037 97 V CB -0.243 31.419 31.823 -0.269 0.000 0.682 97 V HN 0.790 nan 8.190 nan 0.000 0.463 98 A N -1.360 121.170 122.820 -0.483 0.000 2.504 98 A HA 0.695 5.015 4.320 -0.000 0.000 0.285 98 A C -1.591 175.844 177.584 -0.249 0.000 1.261 98 A CA -0.575 51.199 52.037 -0.438 0.000 0.741 98 A CB 1.518 20.317 19.000 -0.336 0.000 1.327 98 A HN 0.223 nan 8.150 nan 0.000 0.441 99 D N -0.648 119.664 120.400 -0.146 0.000 2.523 99 D HA 0.723 5.363 4.640 -0.000 0.000 0.236 99 D C -1.479 174.773 176.300 -0.079 0.000 1.094 99 D CA -0.029 53.891 54.000 -0.134 0.000 0.942 99 D CB 2.025 42.769 40.800 -0.094 0.000 1.447 99 D HN 0.400 nan 8.370 nan 0.000 0.479 100 L N 1.144 122.317 121.223 -0.082 0.000 2.562 100 L HA 0.190 4.530 4.340 -0.000 0.000 0.266 100 L C 0.216 177.058 176.870 -0.047 0.000 0.949 100 L CA -0.791 54.019 54.840 -0.052 0.000 0.879 100 L CB 2.070 44.097 42.059 -0.054 0.000 1.278 100 L HN 0.380 nan 8.230 nan 0.000 0.404 101 S N 1.181 116.864 115.700 -0.029 0.000 2.584 101 S HA 0.247 4.717 4.470 -0.000 0.000 0.270 101 S C 1.202 175.788 174.600 -0.024 0.000 1.346 101 S CA -0.725 57.461 58.200 -0.024 0.000 1.018 101 S CB 1.574 64.765 63.200 -0.013 0.000 0.899 101 S HN 0.337 nan 8.310 nan 0.000 0.542 102 V N 1.445 121.347 119.914 -0.020 0.000 2.392 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 102 V C 2.290 178.377 176.094 -0.012 0.000 1.059 102 V CA 2.166 64.456 62.300 -0.017 0.000 1.051 102 V CB -1.032 30.784 31.823 -0.012 0.000 0.658 102 V HN 0.861 nan 8.190 nan 0.000 0.455 103 D N -0.078 120.317 120.400 -0.009 0.000 2.104 103 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 103 D C 2.308 178.604 176.300 -0.008 0.000 0.994 103 D CA 1.531 55.529 54.000 -0.005 0.000 0.830 103 D CB -0.226 40.573 40.800 -0.003 0.000 0.959 103 D HN 0.548 nan 8.370 nan 0.000 0.452 104 Q N 0.296 120.089 119.800 -0.011 0.000 2.112 104 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 104 Q C 2.381 178.370 176.000 -0.018 0.000 0.987 104 Q CA 1.051 56.846 55.803 -0.013 0.000 0.858 104 Q CB -0.008 28.722 28.738 -0.013 0.000 0.905 104 Q HN 0.176 nan 8.270 nan 0.000 0.420 105 V N 0.844 120.746 119.914 -0.020 0.000 2.809 105 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 105 V C 1.742 177.823 176.094 -0.022 0.000 1.080 105 V CA 1.451 63.736 62.300 -0.024 0.000 1.102 105 V CB -0.334 31.475 31.823 -0.024 0.000 0.705 105 V HN 0.282 nan 8.190 nan 0.000 0.475 106 K N -0.133 120.259 120.400 -0.013 0.000 2.288 106 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 106 K C 2.177 178.768 176.600 -0.015 0.000 1.048 106 K CA 0.971 57.255 56.287 -0.005 0.000 0.956 106 K CB -0.069 32.435 32.500 0.006 0.000 0.746 106 K HN 0.566 nan 8.250 nan 0.000 0.461 107 Q N 0.585 120.371 119.800 -0.023 0.000 2.061 107 Q HA 0.002 4.342 4.340 -0.000 0.000 0.195 107 Q C 2.185 178.143 176.000 -0.071 0.000 0.967 107 Q CA 0.932 56.715 55.803 -0.034 0.000 0.829 107 Q CB -0.042 28.682 28.738 -0.022 0.000 0.900 107 Q HN 0.275 nan 8.270 nan 0.000 0.450 108 I N 1.294 121.826 120.570 -0.062 0.000 2.208 108 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 108 I C 2.261 178.303 176.117 -0.126 0.000 1.097 108 I CA 0.999 62.253 61.300 -0.077 0.000 1.363 108 I CB -0.499 37.470 38.000 -0.051 0.000 1.051 108 I HN 0.124 nan 8.210 nan 0.000 0.413 109 A N 0.204 122.956 122.820 -0.114 0.000 2.259 109 A HA -0.163 4.157 4.320 -0.000 0.000 0.212 109 A C 2.013 179.371 177.584 -0.377 0.000 1.178 109 A CA 1.444 53.397 52.037 -0.140 0.000 0.734 109 A CB -0.525 18.447 19.000 -0.047 0.000 0.774 109 A HN 0.565 nan 8.150 nan 0.000 0.481 110 E N -1.494 118.431 120.200 -0.459 0.000 2.330 110 E HA -0.028 4.322 4.350 -0.000 0.000 0.200 110 E C 1.881 178.108 176.600 -0.621 0.000 0.922 110 E CA 0.196 56.041 56.400 -0.924 0.000 0.935 110 E CB -0.043 29.536 29.700 -0.201 0.000 0.917 110 E HN 0.694 nan 8.360 nan 0.000 0.491 111 Q N 0.982 120.610 119.800 -0.286 0.000 2.224 111 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 111 Q C 0.987 176.904 176.000 -0.138 0.000 0.970 111 Q CA 0.966 56.680 55.803 -0.148 0.000 0.865 111 Q CB 0.124 28.808 28.738 -0.089 0.000 0.922 111 Q HN -0.020 nan 8.270 nan 0.000 0.445 112 K N -0.218 120.067 120.400 -0.191 0.000 2.699 112 K HA 0.102 4.422 4.320 -0.000 0.000 0.210 112 K C 0.367 176.924 176.600 -0.072 0.000 1.076 112 K CA -0.202 56.022 56.287 -0.105 0.000 1.109 112 K CB 0.473 32.929 32.500 -0.073 0.000 0.862 112 K HN 0.192 nan 8.250 nan 0.000 0.470 113 H N 1.008 120.071 119.070 -0.012 0.000 2.460 113 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 113 H C -0.750 174.562 175.328 -0.027 0.000 1.103 113 H CA 1.079 57.117 56.048 -0.017 0.000 1.292 113 H CB -0.618 29.134 29.762 -0.017 0.000 1.376 113 H HN 0.400 nan 8.280 nan 0.000 0.531 114 P HA -0.009 nan 4.420 nan 0.000 0.214 114 P C 0.898 178.205 177.300 0.011 0.000 1.152 114 P CA 0.716 63.836 63.100 0.033 0.000 0.874 114 P CB 0.307 32.021 31.700 0.024 0.000 0.782 115 D N 0.363 120.767 120.400 0.006 0.000 2.411 115 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 115 D C 0.874 177.174 176.300 0.000 0.000 0.988 115 D CA 0.818 54.818 54.000 -0.001 0.000 0.938 115 D CB 0.106 40.903 40.800 -0.006 0.000 0.883 115 D HN 0.301 nan 8.370 nan 0.000 0.525 116 L N -0.207 121.019 121.223 0.005 0.000 2.323 116 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 116 L C 1.278 178.147 176.870 -0.002 0.000 1.012 116 L CA -0.795 54.050 54.840 0.009 0.000 0.820 116 L CB 2.169 44.240 42.059 0.020 0.000 1.334 116 L HN -0.285 nan 8.230 nan 0.000 0.427 117 L N 0.176 121.403 121.223 0.006 0.000 2.477 117 L HA 0.066 4.406 4.340 -0.000 0.000 0.220 117 L C 1.157 178.032 176.870 0.009 0.000 1.106 117 L CA 0.078 54.913 54.840 -0.008 0.000 0.851 117 L CB 0.228 42.304 42.059 0.029 0.000 0.994 117 L HN 0.748 nan 8.230 nan 0.000 0.462 118 S N -1.204 114.537 115.700 0.068 0.000 2.563 118 S HA -0.039 4.431 4.470 -0.000 0.000 0.284 118 S C 0.560 175.238 174.600 0.130 0.000 1.331 118 S CA -0.140 58.153 58.200 0.155 0.000 1.047 118 S CB 0.377 63.648 63.200 0.117 0.000 0.859 118 S HN 0.106 nan 8.310 nan 0.000 0.514 119 Y N 0.616 120.925 120.300 0.015 0.000 2.343 119 Y HA 0.214 4.764 4.550 -0.000 0.000 0.294 119 Y C 0.895 176.798 175.900 0.005 0.000 1.122 119 Y CA 0.120 58.224 58.100 0.006 0.000 1.173 119 Y CB -0.095 38.365 38.460 0.002 0.000 1.077 119 Y HN 0.595 nan 8.280 nan 0.000 0.542 120 D N 0.083 120.597 120.400 0.191 0.000 2.217 120 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 120 D C 1.160 177.516 176.300 0.095 0.000 1.008 120 D CA -0.343 53.720 54.000 0.106 0.000 0.914 120 D CB 2.063 42.909 40.800 0.076 0.000 1.182 120 D HN 0.018 nan 8.370 nan 0.000 0.451 121 L N 0.425 121.698 121.223 0.083 0.000 2.265 121 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 121 L C 2.183 179.095 176.870 0.069 0.000 1.117 121 L CA 0.934 55.833 54.840 0.099 0.000 0.782 121 L CB -0.765 41.358 42.059 0.106 0.000 0.914 121 L HN 0.394 nan 8.230 nan 0.000 0.441 122 T N -0.024 114.563 114.554 0.055 0.000 2.580 122 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 122 T C 1.741 176.465 174.700 0.039 0.000 1.063 122 T CA 1.765 63.888 62.100 0.039 0.000 1.170 122 T CB -0.302 68.585 68.868 0.031 0.000 0.863 122 T HN 0.386 nan 8.240 nan 0.000 0.418 123 N N 1.641 120.371 118.700 0.050 0.000 2.069 123 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 123 N C 2.293 177.831 175.510 0.047 0.000 1.031 123 N CA 1.401 54.481 53.050 0.049 0.000 0.852 123 N CB -0.685 37.844 38.487 0.070 0.000 1.018 123 N HN 0.420 nan 8.380 nan 0.000 0.423 124 A N 1.482 124.338 122.820 0.059 0.000 1.940 124 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 124 A C 2.453 180.051 177.584 0.022 0.000 1.190 124 A CA 2.431 54.496 52.037 0.046 0.000 0.647 124 A CB -0.946 18.094 19.000 0.067 0.000 0.821 124 A HN 0.396 nan 8.150 nan 0.000 0.457 125 A N -0.234 122.599 122.820 0.022 0.000 1.877 125 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 125 A C 2.069 179.655 177.584 0.004 0.000 1.186 125 A CA 1.922 53.964 52.037 0.007 0.000 0.620 125 A CB -0.537 18.469 19.000 0.009 0.000 0.822 125 A HN 0.598 nan 8.150 nan 0.000 0.443 126 K N -0.024 120.382 120.400 0.010 0.000 2.113 126 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 126 K C 1.917 178.521 176.600 0.007 0.000 1.047 126 K CA 1.808 58.100 56.287 0.008 0.000 0.928 126 K CB -0.268 32.240 32.500 0.013 0.000 0.716 126 K HN 0.683 nan 8.250 nan 0.000 0.446 127 E N 0.539 120.745 120.200 0.010 0.000 2.031 127 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 127 E C 2.174 178.774 176.600 -0.001 0.000 0.994 127 E CA 1.461 57.866 56.400 0.008 0.000 0.800 127 E CB -0.155 29.552 29.700 0.012 0.000 0.752 127 E HN 0.043 nan 8.360 nan 0.000 0.447 128 V N 1.439 121.350 119.914 -0.006 0.000 2.295 128 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 128 V C 1.724 177.809 176.094 -0.015 0.000 1.049 128 V CA 1.142 63.434 62.300 -0.014 0.000 1.024 128 V CB -0.276 31.535 31.823 -0.021 0.000 0.648 128 V HN 0.087 nan 8.190 nan 0.000 0.447 129 V N 1.240 121.146 119.914 -0.013 0.000 2.670 129 V HA 0.336 4.456 4.120 -0.000 0.000 0.344 129 V C 1.373 177.460 176.094 -0.011 0.000 1.648 129 V CA 1.159 63.449 62.300 -0.017 0.000 1.673 129 V CB -0.874 30.939 31.823 -0.016 0.000 1.382 129 V HN 0.524 nan 8.190 nan 0.000 0.503 130 G N 0.046 108.841 108.800 -0.009 0.000 2.571 130 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.204 130 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.204 130 G C 1.221 176.119 174.900 -0.004 0.000 1.315 130 G CA 0.763 45.861 45.100 -0.003 0.000 0.593 130 G HN 0.409 nan 8.290 nan 0.000 1.002 131 T N 1.274 115.824 114.554 -0.007 0.000 2.812 131 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 131 T C 2.429 177.123 174.700 -0.011 0.000 1.042 131 T CA 1.314 63.410 62.100 -0.006 0.000 1.140 131 T CB -0.487 68.377 68.868 -0.007 0.000 0.870 131 T HN 0.348 nan 8.240 nan 0.000 0.445 132 C N 2.016 121.303 119.300 -0.022 0.000 2.647 132 C HA -0.165 4.295 4.460 -0.000 0.000 0.287 132 C C 2.972 177.940 174.990 -0.037 0.000 1.191 132 C CA 1.429 60.423 59.018 -0.040 0.000 1.792 132 C CB -1.604 26.102 27.740 -0.058 0.000 1.976 132 C HN 0.525 nan 8.230 nan 0.000 0.424 133 T N 1.439 115.970 114.554 -0.039 0.000 2.792 133 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 133 T C 1.345 176.072 174.700 0.045 0.000 1.059 133 T CA 1.858 63.953 62.100 -0.008 0.000 1.136 133 T CB -0.573 68.299 68.868 0.006 0.000 0.846 133 T HN 0.782 nan 8.240 nan 0.000 0.489 134 S N 0.166 115.880 115.700 0.024 0.000 2.767 134 S HA 0.418 4.888 4.470 -0.000 0.000 0.253 134 S C 0.948 175.564 174.600 0.027 0.000 1.082 134 S CA -0.261 57.957 58.200 0.030 0.000 1.148 134 S CB -0.425 62.785 63.200 0.018 0.000 0.808 134 S HN 0.475 nan 8.310 nan 0.000 0.466 135 L N -1.355 119.889 121.223 0.036 0.000 3.174 135 L HA 0.405 4.745 4.340 -0.000 0.000 0.313 135 L C 1.246 178.147 176.870 0.052 0.000 1.021 135 L CA 0.167 55.023 54.840 0.026 0.000 1.269 135 L CB 0.142 42.202 42.059 -0.000 0.000 2.173 135 L HN 0.490 nan 8.230 nan 0.000 0.591 136 G N 1.124 109.973 108.800 0.082 0.000 2.148 136 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.120 136 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.120 136 G C -0.207 174.633 174.900 -0.101 0.000 1.034 136 G CA -0.229 44.991 45.100 0.199 0.000 0.710 136 G HN -0.022 nan 8.290 nan 0.000 0.495 137 V N 2.903 122.712 119.914 -0.176 0.000 2.221 137 V HA 0.364 4.484 4.120 -0.000 0.000 0.258 137 V C 1.156 177.036 176.094 -0.358 0.000 1.179 137 V CA 0.232 62.388 62.300 -0.241 0.000 1.022 137 V CB 0.039 31.781 31.823 -0.135 0.000 1.228 137 V HN 0.383 nan 8.190 nan 0.000 0.487 138 T N 4.879 119.074 114.554 -0.598 0.000 2.748 138 T HA 0.532 4.882 4.350 -0.000 0.000 0.304 138 T C 0.110 174.631 174.700 -0.299 0.000 1.041 138 T CA 0.161 61.894 62.100 -0.612 0.000 1.033 138 T CB 1.040 69.412 68.868 -0.827 0.000 0.995 138 T HN 0.335 nan 8.240 nan 0.000 0.536 139 I N 0.261 120.701 120.570 -0.215 0.000 3.002 139 I HA 0.541 4.711 4.170 -0.000 0.000 0.310 139 I C -0.294 175.771 176.117 -0.088 0.000 1.087 139 I CA -0.999 60.227 61.300 -0.123 0.000 1.017 139 I CB 2.492 40.438 38.000 -0.090 0.000 1.226 139 I HN 0.637 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 56.378 56.400 -0.036 0.000 0.976 140 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440