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 2otj_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 4.901 124.811 119.914 -0.006 0.000 2.673 72 V HA 0.295 4.415 4.120 -0.000 0.000 0.303 72 V C -1.219 174.869 176.094 -0.010 0.000 1.046 72 V CA -0.773 61.522 62.300 -0.010 0.000 1.126 72 V CB 0.617 32.430 31.823 -0.016 0.000 0.934 72 V HN 0.494 nan 8.190 nan 0.000 0.487 73 P HA 0.101 nan 4.420 nan 0.000 0.269 73 P C -2.482 174.812 177.300 -0.009 0.000 1.211 73 P CA -0.862 62.234 63.100 -0.007 0.000 0.781 73 P CB -0.408 31.289 31.700 -0.005 0.000 0.877 74 P HA -0.028 nan 4.420 nan 0.000 0.269 74 P C 0.907 178.203 177.300 -0.007 0.000 1.217 74 P CA 0.154 63.251 63.100 -0.007 0.000 0.783 74 P CB 0.167 31.865 31.700 -0.003 0.000 0.898 75 T N 1.634 116.183 114.554 -0.009 0.000 2.684 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 75 T C 1.930 176.628 174.700 -0.004 0.000 1.036 75 T CA 2.222 64.316 62.100 -0.010 0.000 1.148 75 T CB -0.847 68.014 68.868 -0.011 0.000 0.863 75 T HN 0.549 nan 8.240 nan 0.000 0.436 76 A N 1.448 124.268 122.820 -0.001 0.000 1.997 76 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 76 A C 2.190 179.779 177.584 0.009 0.000 1.172 76 A CA 1.956 53.995 52.037 0.004 0.000 0.645 76 A CB -0.521 18.482 19.000 0.005 0.000 0.813 76 A HN 0.643 nan 8.150 nan 0.000 0.454 77 E N -0.465 119.739 120.200 0.007 0.000 2.042 77 E HA 0.017 4.367 4.350 -0.000 0.000 0.189 77 E C 1.901 178.507 176.600 0.010 0.000 0.974 77 E CA 0.658 57.064 56.400 0.010 0.000 0.806 77 E CB -0.283 29.421 29.700 0.006 0.000 0.769 77 E HN 0.564 nan 8.360 nan 0.000 0.451 78 L N 1.143 122.367 121.223 0.002 0.000 2.263 78 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 78 L C 2.284 179.157 176.870 0.005 0.000 1.111 78 L CA 0.907 55.746 54.840 -0.001 0.000 0.773 78 L CB -0.374 41.677 42.059 -0.012 0.000 0.906 78 L HN 0.217 nan 8.230 nan 0.000 0.439 79 I N -0.503 120.073 120.570 0.010 0.000 2.235 79 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 79 I C 2.261 178.403 176.117 0.042 0.000 1.085 79 I CA 1.081 62.392 61.300 0.017 0.000 1.378 79 I CB -0.203 37.804 38.000 0.010 0.000 1.076 79 I HN 0.096 nan 8.210 nan 0.000 0.415 80 K N 0.810 121.238 120.400 0.047 0.000 2.442 80 K HA -0.167 4.153 4.320 -0.000 0.000 0.199 80 K C 1.259 177.899 176.600 0.068 0.000 1.044 80 K CA 1.043 57.376 56.287 0.076 0.000 0.941 80 K CB -0.115 32.423 32.500 0.063 0.000 0.759 80 K HN 0.356 nan 8.250 nan 0.000 0.472 81 D N 0.906 121.332 120.400 0.042 0.000 2.154 81 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 81 D C 1.225 177.543 176.300 0.030 0.000 0.977 81 D CA 1.015 55.031 54.000 0.026 0.000 0.869 81 D CB -0.157 40.651 40.800 0.013 0.000 1.022 81 D HN 0.191 nan 8.370 nan 0.000 0.461 82 E N 0.381 120.599 120.200 0.031 0.000 2.516 82 E HA 0.081 4.431 4.350 -0.000 0.000 0.199 82 E C 1.295 177.933 176.600 0.064 0.000 1.069 82 E CA 0.075 56.493 56.400 0.031 0.000 0.876 82 E CB 0.254 29.965 29.700 0.018 0.000 0.843 82 E HN 0.160 nan 8.360 nan 0.000 0.530 83 A N -0.060 122.825 122.820 0.108 0.000 1.942 83 A HA 0.338 4.658 4.320 -0.000 0.000 0.209 83 A C 1.943 179.683 177.584 0.260 0.000 1.214 83 A CA 0.883 53.062 52.037 0.237 0.000 0.686 83 A CB 0.061 19.226 19.000 0.277 0.000 0.871 83 A HN 0.310 nan 8.150 nan 0.000 0.460 84 G N -2.222 106.632 108.800 0.091 0.000 2.195 84 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 84 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 84 G C 0.006 174.747 174.900 -0.264 0.000 0.984 84 G CA 0.296 45.315 45.100 -0.135 0.000 0.633 84 G HN 0.409 nan 8.290 nan 0.000 0.525 85 F N 0.500 120.451 119.950 0.002 0.000 2.432 85 F HA 0.709 5.236 4.527 0.000 0.000 0.329 85 F C 1.254 177.057 175.800 0.004 0.000 1.076 85 F CA -0.794 57.209 58.000 0.005 0.000 1.018 85 F CB 1.510 40.516 39.000 0.010 0.000 1.201 85 F HN -0.036 nan 8.300 nan 0.000 0.489 86 E N -0.366 119.939 120.200 0.174 0.000 2.201 86 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 86 E C 0.155 176.810 176.600 0.092 0.000 0.957 86 E CA 0.591 57.051 56.400 0.100 0.000 0.858 86 E CB 0.101 29.835 29.700 0.057 0.000 0.816 86 E HN 0.542 nan 8.360 nan 0.000 0.475 87 T N -0.399 114.219 114.554 0.105 0.000 2.912 87 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 87 T C 0.780 175.513 174.700 0.055 0.000 0.989 87 T CA -0.449 61.692 62.100 0.069 0.000 0.995 87 T CB 1.580 70.483 68.868 0.058 0.000 1.077 87 T HN 0.175 nan 8.240 nan 0.000 0.531 88 G N 0.788 109.603 108.800 0.025 0.000 3.372 88 G HA2 0.512 4.472 3.960 -0.000 0.000 0.178 88 G HA3 0.512 4.472 3.960 -0.000 0.000 0.178 88 G C -0.237 174.657 174.900 -0.010 0.000 1.817 88 G CA -0.128 44.972 45.100 0.001 0.000 0.996 88 G HN 0.996 nan 8.290 nan 0.000 0.559 89 S N -1.999 113.695 115.700 -0.010 0.000 2.540 89 S HA 0.540 5.010 4.470 -0.000 0.000 0.275 89 S C 0.948 175.541 174.600 -0.012 0.000 1.123 89 S CA 0.280 58.472 58.200 -0.014 0.000 0.907 89 S CB 1.538 64.724 63.200 -0.023 0.000 1.081 89 S HN 0.993 nan 8.310 nan 0.000 0.476 90 G N 0.649 109.442 108.800 -0.012 0.000 2.450 90 G HA2 0.073 4.033 3.960 -0.000 0.000 0.220 90 G HA3 0.073 4.033 3.960 -0.000 0.000 0.220 90 G C 0.144 175.033 174.900 -0.019 0.000 1.130 90 G CA 0.533 45.626 45.100 -0.012 0.000 0.760 90 G HN 0.794 nan 8.290 nan 0.000 0.557 91 E N 0.583 120.765 120.200 -0.029 0.000 2.432 91 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 91 E C -2.760 173.808 176.600 -0.054 0.000 0.937 91 E CA -1.853 54.523 56.400 -0.039 0.000 0.812 91 E CB 2.873 32.546 29.700 -0.045 0.000 1.377 91 E HN 0.109 nan 8.360 nan 0.000 0.399 92 P HA -0.119 nan 4.420 nan 0.000 0.269 92 P C 0.285 177.545 177.300 -0.067 0.000 1.215 92 P CA 0.388 63.470 63.100 -0.031 0.000 0.780 92 P CB 1.179 32.877 31.700 -0.004 0.000 0.898 93 Q N -0.490 119.273 119.800 -0.061 0.000 2.224 93 Q HA -0.285 4.055 4.340 -0.000 0.000 0.189 93 Q C 0.561 176.298 176.000 -0.439 0.000 0.639 93 Q CA 2.127 57.839 55.803 -0.153 0.000 1.436 93 Q CB -0.968 27.757 28.738 -0.021 0.000 1.626 93 Q HN 0.635 nan 8.270 nan 0.000 0.768 94 E N -0.646 119.346 120.200 -0.346 0.000 2.372 94 E HA 0.086 4.436 4.350 -0.000 0.000 0.201 94 E C -0.499 175.891 176.600 -0.350 0.000 0.938 94 E CA 0.402 56.610 56.400 -0.319 0.000 0.944 94 E CB 0.609 30.207 29.700 -0.171 0.000 0.937 94 E HN 0.241 nan 8.360 nan 0.000 0.495 95 D N 0.785 121.008 120.400 -0.295 0.000 2.408 95 D HA 0.170 4.810 4.640 -0.000 0.000 0.261 95 D C -1.043 175.197 176.300 -0.100 0.000 1.190 95 D CA -0.253 53.638 54.000 -0.183 0.000 0.910 95 D CB 0.449 41.195 40.800 -0.090 0.000 1.097 95 D HN 0.015 nan 8.370 nan 0.000 0.522 96 F N 1.568 121.477 119.950 -0.067 0.000 2.494 96 F HA 0.001 4.528 4.527 -0.000 0.000 0.369 96 F C 1.699 177.405 175.800 -0.156 0.000 1.098 96 F CA -0.601 57.339 58.000 -0.099 0.000 1.154 96 F CB 0.907 39.863 39.000 -0.074 0.000 1.103 96 F HN 0.093 nan 8.300 nan 0.000 0.549 97 V N 3.198 123.085 119.914 -0.045 0.000 2.423 97 V HA 0.111 4.231 4.120 -0.000 0.000 0.233 97 V C 1.112 176.701 176.094 -0.841 0.000 1.067 97 V CA 0.784 62.866 62.300 -0.364 0.000 1.073 97 V CB -0.540 31.069 31.823 -0.357 0.000 0.715 97 V HN 0.706 nan 8.190 nan 0.000 0.485 98 A N -0.303 122.043 122.820 -0.788 0.000 2.261 98 A HA 0.647 4.967 4.320 -0.000 0.000 0.323 98 A C -1.033 176.389 177.584 -0.270 0.000 1.107 98 A CA -0.247 51.361 52.037 -0.715 0.000 0.883 98 A CB 0.897 19.630 19.000 -0.444 0.000 1.251 98 A HN 0.467 nan 8.150 nan 0.000 0.502 99 D N -1.588 118.751 120.400 -0.102 0.000 2.566 99 D HA 0.781 5.421 4.640 -0.000 0.000 0.254 99 D C -1.329 174.948 176.300 -0.039 0.000 1.090 99 D CA -0.047 53.899 54.000 -0.090 0.000 1.034 99 D CB 1.762 42.528 40.800 -0.057 0.000 1.434 99 D HN 0.389 nan 8.370 nan 0.000 0.509 100 L N 0.595 121.785 121.223 -0.054 0.000 2.592 100 L HA 0.369 4.709 4.340 -0.000 0.000 0.258 100 L C -0.543 176.306 176.870 -0.036 0.000 0.926 100 L CA -0.524 54.297 54.840 -0.032 0.000 0.885 100 L CB 1.903 43.941 42.059 -0.036 0.000 1.380 100 L HN 0.575 nan 8.230 nan 0.000 0.415 101 S N 1.491 117.179 115.700 -0.021 0.000 2.686 101 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 101 S C 0.981 175.569 174.600 -0.020 0.000 1.194 101 S CA -0.512 57.675 58.200 -0.021 0.000 0.990 101 S CB 1.618 64.810 63.200 -0.012 0.000 1.029 101 S HN 0.333 nan 8.310 nan 0.000 0.560 102 V N 1.082 120.986 119.914 -0.017 0.000 2.283 102 V HA -0.114 4.006 4.120 -0.000 0.000 0.243 102 V C 2.372 178.460 176.094 -0.009 0.000 1.039 102 V CA 2.011 64.303 62.300 -0.013 0.000 1.016 102 V CB -1.002 30.815 31.823 -0.010 0.000 0.650 102 V HN 0.871 nan 8.190 nan 0.000 0.449 103 D N -0.249 120.147 120.400 -0.007 0.000 2.149 103 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 103 D C 2.306 178.602 176.300 -0.007 0.000 0.990 103 D CA 1.397 55.395 54.000 -0.005 0.000 0.839 103 D CB -0.075 40.723 40.800 -0.003 0.000 0.948 103 D HN 0.557 nan 8.370 nan 0.000 0.460 104 Q N 0.207 120.002 119.800 -0.009 0.000 2.124 104 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 104 Q C 2.403 178.394 176.000 -0.014 0.000 0.977 104 Q CA 0.810 56.608 55.803 -0.009 0.000 0.850 104 Q CB 0.135 28.869 28.738 -0.006 0.000 0.901 104 Q HN 0.166 nan 8.270 nan 0.000 0.429 105 V N 0.865 120.770 119.914 -0.016 0.000 2.667 105 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 105 V C 1.852 177.933 176.094 -0.022 0.000 1.065 105 V CA 1.483 63.771 62.300 -0.020 0.000 1.083 105 V CB -0.320 31.492 31.823 -0.018 0.000 0.692 105 V HN 0.256 nan 8.190 nan 0.000 0.468 106 K N -0.108 120.283 120.400 -0.015 0.000 2.097 106 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 106 K C 2.298 178.882 176.600 -0.026 0.000 1.050 106 K CA 1.383 57.663 56.287 -0.011 0.000 0.938 106 K CB -0.153 32.347 32.500 0.001 0.000 0.718 106 K HN 0.544 nan 8.250 nan 0.000 0.442 107 Q N 0.465 120.249 119.800 -0.027 0.000 2.046 107 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 107 Q C 2.089 178.052 176.000 -0.062 0.000 0.975 107 Q CA 1.240 57.022 55.803 -0.035 0.000 0.836 107 Q CB -0.076 28.648 28.738 -0.023 0.000 0.896 107 Q HN 0.321 nan 8.270 nan 0.000 0.428 108 I N 0.682 121.218 120.570 -0.057 0.000 2.361 108 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 108 I C 2.257 178.305 176.117 -0.114 0.000 1.133 108 I CA 0.732 61.991 61.300 -0.069 0.000 1.413 108 I CB -0.342 37.631 38.000 -0.045 0.000 1.073 108 I HN 0.162 nan 8.210 nan 0.000 0.424 109 A N 0.575 123.324 122.820 -0.119 0.000 2.015 109 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 109 A C 2.118 179.433 177.584 -0.450 0.000 1.163 109 A CA 1.334 53.269 52.037 -0.170 0.000 0.646 109 A CB -0.350 18.610 19.000 -0.068 0.000 0.806 109 A HN 0.455 nan 8.150 nan 0.000 0.448 110 E N -0.418 119.550 120.200 -0.386 0.000 2.086 110 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 110 E C 2.066 178.407 176.600 -0.431 0.000 0.975 110 E CA 0.917 56.999 56.400 -0.529 0.000 0.813 110 E CB -0.174 29.450 29.700 -0.127 0.000 0.768 110 E HN 0.698 nan 8.360 nan 0.000 0.457 111 Q N 0.589 120.251 119.800 -0.231 0.000 2.291 111 Q HA -0.042 4.298 4.340 -0.000 0.000 0.205 111 Q C 1.120 177.045 176.000 -0.124 0.000 0.970 111 Q CA 0.800 56.525 55.803 -0.130 0.000 0.876 111 Q CB 0.141 28.831 28.738 -0.080 0.000 0.935 111 Q HN 0.022 nan 8.270 nan 0.000 0.455 112 K N -0.443 119.846 120.400 -0.185 0.000 2.514 112 K HA 0.080 4.400 4.320 -0.000 0.000 0.207 112 K C 0.540 177.099 176.600 -0.068 0.000 1.035 112 K CA -0.176 56.047 56.287 -0.107 0.000 1.113 112 K CB 0.483 32.934 32.500 -0.081 0.000 0.846 112 K HN 0.191 nan 8.250 nan 0.000 0.491 113 H N 1.182 120.239 119.070 -0.022 0.000 2.352 113 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 113 H C -0.749 174.554 175.328 -0.041 0.000 1.097 113 H CA 1.079 57.108 56.048 -0.031 0.000 1.311 113 H CB -0.905 28.843 29.762 -0.022 0.000 1.377 113 H HN 0.310 nan 8.280 nan 0.000 0.504 114 P HA -0.064 nan 4.420 nan 0.000 0.217 114 P C 0.885 178.189 177.300 0.006 0.000 1.154 114 P CA 1.152 64.271 63.100 0.032 0.000 0.841 114 P CB 0.250 31.965 31.700 0.024 0.000 0.788 115 D N 0.103 120.505 120.400 0.002 0.000 2.178 115 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 115 D C 1.159 177.449 176.300 -0.016 0.000 0.974 115 D CA 0.701 54.695 54.000 -0.010 0.000 0.841 115 D CB -0.309 40.483 40.800 -0.013 0.000 0.953 115 D HN 0.256 nan 8.370 nan 0.000 0.478 116 L N 0.384 121.600 121.223 -0.012 0.000 2.399 116 L HA 0.289 4.629 4.340 -0.000 0.000 0.265 116 L C 1.458 178.291 176.870 -0.062 0.000 1.089 116 L CA -0.577 54.249 54.840 -0.023 0.000 0.802 116 L CB 1.528 43.585 42.059 -0.004 0.000 1.180 116 L HN -0.208 nan 8.230 nan 0.000 0.454 117 L N 0.244 121.414 121.223 -0.088 0.000 2.477 117 L HA 0.058 4.398 4.340 -0.000 0.000 0.220 117 L C 1.091 177.778 176.870 -0.305 0.000 1.106 117 L CA 0.011 54.749 54.840 -0.170 0.000 0.851 117 L CB -0.006 41.987 42.059 -0.110 0.000 0.994 117 L HN 0.714 nan 8.230 nan 0.000 0.462 118 S N -1.114 114.482 115.700 -0.174 0.000 2.549 118 S HA 0.030 4.500 4.470 -0.000 0.000 0.286 118 S C 0.568 175.042 174.600 -0.212 0.000 1.314 118 S CA -0.331 57.788 58.200 -0.135 0.000 1.062 118 S CB 0.343 63.542 63.200 -0.002 0.000 0.865 118 S HN 0.117 nan 8.310 nan 0.000 0.498 119 Y N 0.915 121.217 120.300 0.004 0.000 2.269 119 Y HA 0.093 4.643 4.550 -0.000 0.000 0.294 119 Y C 1.269 177.151 175.900 -0.030 0.000 1.120 119 Y CA 0.562 58.651 58.100 -0.018 0.000 1.159 119 Y CB -0.089 38.361 38.460 -0.016 0.000 1.024 119 Y HN 0.571 nan 8.280 nan 0.000 0.532 120 D N -0.007 120.482 120.400 0.148 0.000 2.388 120 D HA 0.191 4.831 4.640 -0.000 0.000 0.254 120 D C 1.110 177.457 176.300 0.079 0.000 1.111 120 D CA -0.226 53.824 54.000 0.083 0.000 0.993 120 D CB 1.632 42.478 40.800 0.076 0.000 1.118 120 D HN 0.052 nan 8.370 nan 0.000 0.502 121 L N 0.176 121.448 121.223 0.081 0.000 2.395 121 L HA -0.059 4.281 4.340 -0.000 0.000 0.218 121 L C 2.178 179.099 176.870 0.085 0.000 1.130 121 L CA 0.572 55.492 54.840 0.133 0.000 0.826 121 L CB -0.568 41.571 42.059 0.134 0.000 0.941 121 L HN 0.316 nan 8.230 nan 0.000 0.451 122 T N 0.092 114.684 114.554 0.063 0.000 2.643 122 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 122 T C 1.754 176.481 174.700 0.044 0.000 1.045 122 T CA 1.588 63.715 62.100 0.046 0.000 1.155 122 T CB -0.201 68.691 68.868 0.040 0.000 0.863 122 T HN 0.359 nan 8.240 nan 0.000 0.420 123 N N 1.411 120.142 118.700 0.053 0.000 2.270 123 N HA 0.033 4.773 4.740 -0.000 0.000 0.181 123 N C 2.204 177.738 175.510 0.040 0.000 1.016 123 N CA 1.053 54.131 53.050 0.047 0.000 0.870 123 N CB -0.399 38.123 38.487 0.060 0.000 0.979 123 N HN 0.386 nan 8.380 nan 0.000 0.431 124 A N 1.418 124.272 122.820 0.056 0.000 1.940 124 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 124 A C 2.417 180.014 177.584 0.021 0.000 1.176 124 A CA 1.928 53.997 52.037 0.054 0.000 0.631 124 A CB -0.645 18.430 19.000 0.125 0.000 0.814 124 A HN 0.337 nan 8.150 nan 0.000 0.446 125 A N -0.071 122.763 122.820 0.023 0.000 1.855 125 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 125 A C 2.050 179.636 177.584 0.004 0.000 1.191 125 A CA 1.708 53.749 52.037 0.006 0.000 0.613 125 A CB -0.500 18.506 19.000 0.010 0.000 0.829 125 A HN 0.536 nan 8.150 nan 0.000 0.442 126 K N -0.006 120.400 120.400 0.011 0.000 2.173 126 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 126 K C 1.876 178.479 176.600 0.005 0.000 1.046 126 K CA 1.855 58.148 56.287 0.009 0.000 0.929 126 K CB -0.235 32.274 32.500 0.015 0.000 0.720 126 K HN 0.671 nan 8.250 nan 0.000 0.453 127 E N 0.303 120.506 120.200 0.004 0.000 2.046 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 127 E C 2.121 178.718 176.600 -0.005 0.000 0.982 127 E CA 1.204 57.604 56.400 -0.000 0.000 0.800 127 E CB 0.001 29.700 29.700 -0.002 0.000 0.756 127 E HN 0.058 nan 8.360 nan 0.000 0.449 128 V N 1.266 121.175 119.914 -0.010 0.000 2.358 128 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 128 V C 2.302 178.389 176.094 -0.011 0.000 1.047 128 V CA 1.231 63.523 62.300 -0.014 0.000 1.035 128 V CB -0.316 31.494 31.823 -0.022 0.000 0.658 128 V HN 0.115 nan 8.190 nan 0.000 0.452 129 V N 1.148 121.057 119.914 -0.009 0.000 3.241 129 V HA -0.069 4.051 4.120 -0.000 0.000 0.269 129 V C 2.217 178.308 176.094 -0.004 0.000 1.151 129 V CA 1.690 63.984 62.300 -0.009 0.000 1.158 129 V CB -1.028 30.790 31.823 -0.008 0.000 0.764 129 V HN 0.614 nan 8.190 nan 0.000 0.508 130 G N -0.840 107.959 108.800 -0.001 0.000 3.042 130 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 130 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 130 G C 1.260 176.162 174.900 0.002 0.000 1.166 130 G CA 0.828 45.929 45.100 0.002 0.000 0.767 130 G HN 0.494 nan 8.290 nan 0.000 0.546 131 T N -0.710 113.843 114.554 -0.000 0.000 2.955 131 T HA 0.011 4.361 4.350 -0.000 0.000 0.251 131 T C 2.324 177.024 174.700 0.001 0.000 1.002 131 T CA 0.293 62.394 62.100 0.000 0.000 0.970 131 T CB 0.014 68.880 68.868 -0.002 0.000 1.091 131 T HN 0.287 nan 8.240 nan 0.000 0.495 132 C N 2.296 121.594 119.300 -0.003 0.000 2.455 132 C HA -0.086 4.374 4.460 -0.000 0.000 0.281 132 C C 2.935 177.929 174.990 0.007 0.000 1.237 132 C CA 1.220 60.233 59.018 -0.008 0.000 1.726 132 C CB -1.405 26.321 27.740 -0.022 0.000 2.068 132 C HN 0.521 nan 8.230 nan 0.000 0.466 133 T N 1.576 116.142 114.554 0.020 0.000 2.897 133 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 133 T C 1.530 176.272 174.700 0.071 0.000 1.084 133 T CA 1.662 63.803 62.100 0.068 0.000 1.123 133 T CB -0.472 68.440 68.868 0.072 0.000 0.865 133 T HN 0.756 nan 8.240 nan 0.000 0.496 134 S N 0.411 116.133 115.700 0.036 0.000 2.743 134 S HA 0.315 4.785 4.470 -0.000 0.000 0.230 134 S C 1.109 175.719 174.600 0.017 0.000 0.950 134 S CA -0.134 58.080 58.200 0.023 0.000 0.976 134 S CB -0.443 62.764 63.200 0.013 0.000 0.779 134 S HN 0.479 nan 8.310 nan 0.000 0.487 135 L N -0.684 120.553 121.223 0.023 0.000 3.467 135 L HA 0.431 4.771 4.340 -0.000 0.000 0.315 135 L C 1.091 177.971 176.870 0.016 0.000 1.184 135 L CA 0.098 54.943 54.840 0.009 0.000 1.124 135 L CB 0.288 42.345 42.059 -0.003 0.000 1.585 135 L HN 0.440 nan 8.230 nan 0.000 0.617 136 G N 1.714 110.559 108.800 0.075 0.000 2.356 136 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.233 136 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.233 136 G C -0.355 174.599 174.900 0.090 0.000 1.105 136 G CA -0.137 45.074 45.100 0.185 0.000 0.861 136 G HN 0.027 nan 8.290 nan 0.000 0.493 137 V N 1.765 121.685 119.914 0.010 0.000 2.250 137 V HA 0.401 4.521 4.120 -0.000 0.000 0.268 137 V C 1.020 176.990 176.094 -0.206 0.000 1.043 137 V CA -0.080 62.152 62.300 -0.113 0.000 0.814 137 V CB 0.727 32.504 31.823 -0.076 0.000 1.072 137 V HN 0.464 nan 8.190 nan 0.000 0.451 138 T N 5.331 119.628 114.554 -0.429 0.000 2.856 138 T HA 0.525 4.875 4.350 -0.000 0.000 0.306 138 T C 0.040 174.567 174.700 -0.287 0.000 1.062 138 T CA 0.299 62.057 62.100 -0.570 0.000 1.083 138 T CB 0.903 69.242 68.868 -0.882 0.000 0.984 138 T HN 0.373 nan 8.240 nan 0.000 0.542 139 I N 0.945 121.378 120.570 -0.228 0.000 2.785 139 I HA 0.497 4.667 4.170 -0.000 0.000 0.302 139 I C 0.029 176.080 176.117 -0.109 0.000 1.069 139 I CA -0.918 60.304 61.300 -0.131 0.000 1.045 139 I CB 2.361 40.308 38.000 -0.089 0.000 1.236 139 I HN 0.665 nan 8.210 nan 0.000 0.429 140 E N 0.000 120.156 120.200 -0.074 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 140 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440