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 1vql_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 4.632 124.543 119.914 -0.005 0.000 2.720 72 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 72 V C -1.067 175.020 176.094 -0.010 0.000 1.071 72 V CA -0.427 61.867 62.300 -0.010 0.000 1.199 72 V CB 0.172 31.985 31.823 -0.016 0.000 0.900 72 V HN 0.580 nan 8.190 nan 0.000 0.494 73 P HA 0.078 nan 4.420 nan 0.000 0.270 73 P C -2.450 174.844 177.300 -0.010 0.000 1.216 73 P CA -0.676 62.419 63.100 -0.008 0.000 0.788 73 P CB -0.450 31.246 31.700 -0.008 0.000 0.883 74 P HA 0.053 nan 4.420 nan 0.000 0.274 74 P C 0.763 178.058 177.300 -0.009 0.000 1.256 74 P CA -0.077 63.019 63.100 -0.007 0.000 0.795 74 P CB 0.334 32.032 31.700 -0.003 0.000 1.038 75 T N 1.094 115.643 114.554 -0.009 0.000 2.588 75 T HA -0.168 4.182 4.350 -0.000 0.000 0.261 75 T C 1.938 176.635 174.700 -0.005 0.000 1.069 75 T CA 2.225 64.319 62.100 -0.010 0.000 1.172 75 T CB -1.181 67.681 68.868 -0.010 0.000 0.863 75 T HN 0.538 nan 8.240 nan 0.000 0.408 76 A N 1.600 124.419 122.820 -0.002 0.000 1.957 76 A HA -0.365 3.955 4.320 -0.000 0.000 0.224 76 A C 2.146 179.734 177.584 0.007 0.000 1.287 76 A CA 2.662 54.700 52.037 0.003 0.000 0.682 76 A CB -0.958 18.045 19.000 0.005 0.000 0.833 76 A HN 0.685 nan 8.150 nan 0.000 0.482 77 E N -0.582 119.622 120.200 0.006 0.000 2.033 77 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 77 E C 1.965 178.570 176.600 0.008 0.000 0.979 77 E CA 0.900 57.306 56.400 0.009 0.000 0.802 77 E CB -0.285 29.419 29.700 0.006 0.000 0.763 77 E HN 0.611 nan 8.360 nan 0.000 0.449 78 L N 0.939 122.163 121.223 0.000 0.000 2.197 78 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 78 L C 2.233 179.104 176.870 0.002 0.000 1.095 78 L CA 0.957 55.795 54.840 -0.004 0.000 0.764 78 L CB -0.478 41.572 42.059 -0.015 0.000 0.897 78 L HN 0.236 nan 8.230 nan 0.000 0.436 79 I N -0.471 120.102 120.570 0.005 0.000 2.235 79 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 79 I C 2.233 178.371 176.117 0.034 0.000 1.085 79 I CA 1.035 62.341 61.300 0.010 0.000 1.378 79 I CB -0.260 37.741 38.000 0.001 0.000 1.076 79 I HN 0.107 nan 8.210 nan 0.000 0.415 80 K N 0.938 121.362 120.400 0.041 0.000 2.442 80 K HA -0.158 4.162 4.320 -0.000 0.000 0.199 80 K C 1.161 177.802 176.600 0.068 0.000 1.044 80 K CA 0.957 57.287 56.287 0.072 0.000 0.941 80 K CB -0.146 32.390 32.500 0.061 0.000 0.759 80 K HN 0.420 nan 8.250 nan 0.000 0.472 81 D N 0.981 121.406 120.400 0.042 0.000 2.255 81 D HA -0.081 4.559 4.640 -0.000 0.000 0.224 81 D C 1.278 177.598 176.300 0.033 0.000 0.997 81 D CA 0.933 54.950 54.000 0.028 0.000 0.906 81 D CB -0.092 40.717 40.800 0.014 0.000 1.047 81 D HN 0.208 nan 8.370 nan 0.000 0.458 82 E N 0.624 120.842 120.200 0.030 0.000 2.516 82 E HA 0.065 4.415 4.350 -0.000 0.000 0.199 82 E C 1.419 178.056 176.600 0.061 0.000 1.069 82 E CA -0.014 56.405 56.400 0.031 0.000 0.876 82 E CB 0.262 29.972 29.700 0.016 0.000 0.843 82 E HN 0.149 nan 8.360 nan 0.000 0.530 83 A N 0.127 123.006 122.820 0.099 0.000 1.956 83 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 83 A C 1.923 179.704 177.584 0.328 0.000 1.188 83 A CA 0.892 53.044 52.037 0.192 0.000 0.675 83 A CB -0.016 19.093 19.000 0.181 0.000 0.845 83 A HN 0.315 nan 8.150 nan 0.000 0.455 84 G N -2.558 106.345 108.800 0.172 0.000 2.175 84 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 84 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 84 G C -0.007 174.748 174.900 -0.240 0.000 0.982 84 G CA 0.421 45.498 45.100 -0.039 0.000 0.641 84 G HN 0.400 nan 8.290 nan 0.000 0.527 85 F N -0.699 119.251 119.950 0.002 0.000 2.639 85 F HA 0.746 5.273 4.527 -0.000 0.000 0.339 85 F C 1.195 176.997 175.800 0.004 0.000 1.071 85 F CA -0.885 57.118 58.000 0.005 0.000 0.994 85 F CB 1.239 40.245 39.000 0.009 0.000 1.341 85 F HN -0.067 nan 8.300 nan 0.000 0.498 86 E N -0.929 119.391 120.200 0.200 0.000 2.306 86 E HA 0.183 4.533 4.350 -0.000 0.000 0.201 86 E C -0.291 176.366 176.600 0.095 0.000 0.874 86 E CA 0.476 56.941 56.400 0.108 0.000 0.972 86 E CB 0.389 30.127 29.700 0.063 0.000 0.957 86 E HN 0.470 nan 8.360 nan 0.000 0.492 87 T N 0.162 114.779 114.554 0.106 0.000 2.940 87 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 87 T C 0.386 175.118 174.700 0.053 0.000 1.033 87 T CA -0.441 61.699 62.100 0.068 0.000 1.033 87 T CB 1.672 70.573 68.868 0.056 0.000 1.079 87 T HN 0.186 nan 8.240 nan 0.000 0.496 88 G N 1.062 109.878 108.800 0.028 0.000 2.553 88 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 88 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 88 G C -0.110 174.793 174.900 0.005 0.000 1.349 88 G CA -0.611 44.494 45.100 0.008 0.000 1.037 88 G HN 0.833 nan 8.290 nan 0.000 0.508 89 S N -1.584 114.115 115.700 -0.001 0.000 2.565 89 S HA 0.502 4.972 4.470 -0.000 0.000 0.290 89 S C 1.436 176.037 174.600 0.002 0.000 1.150 89 S CA 0.055 58.254 58.200 -0.000 0.000 1.058 89 S CB 1.531 64.730 63.200 -0.002 0.000 1.032 89 S HN 1.020 nan 8.310 nan 0.000 0.510 90 G N 0.707 109.507 108.800 0.000 0.000 2.475 90 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.220 90 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.220 90 G C 0.183 175.081 174.900 -0.004 0.000 1.125 90 G CA 0.561 45.660 45.100 -0.001 0.000 0.755 90 G HN 0.807 nan 8.290 nan 0.000 0.565 91 E N 0.541 120.736 120.200 -0.009 0.000 2.302 91 E HA 0.226 4.576 4.350 -0.000 0.000 0.263 91 E C -2.784 173.812 176.600 -0.006 0.000 0.897 91 E CA -2.026 54.367 56.400 -0.011 0.000 0.809 91 E CB 2.984 32.669 29.700 -0.024 0.000 1.270 91 E HN 0.087 nan 8.360 nan 0.000 0.410 92 P HA -0.091 nan 4.420 nan 0.000 0.272 92 P C 0.293 177.632 177.300 0.065 0.000 1.223 92 P CA 0.334 63.462 63.100 0.047 0.000 0.784 92 P CB 1.471 33.195 31.700 0.040 0.000 0.923 93 Q N -0.277 119.632 119.800 0.182 0.000 2.151 93 Q HA -0.298 4.042 4.340 -0.000 0.000 0.161 93 Q C 0.687 176.633 176.000 -0.090 0.000 0.610 93 Q CA 2.223 58.198 55.803 0.288 0.000 1.451 93 Q CB -1.076 27.760 28.738 0.164 0.000 1.538 93 Q HN 0.634 nan 8.270 nan 0.000 0.864 94 E N -0.398 119.713 120.200 -0.148 0.000 2.201 94 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 94 E C -0.347 176.054 176.600 -0.332 0.000 0.957 94 E CA 0.566 56.815 56.400 -0.253 0.000 0.858 94 E CB 0.446 30.072 29.700 -0.124 0.000 0.816 94 E HN 0.272 nan 8.360 nan 0.000 0.475 95 D N 0.937 121.225 120.400 -0.188 0.000 2.462 95 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 95 D C -0.962 175.356 176.300 0.029 0.000 1.117 95 D CA -0.224 53.704 54.000 -0.120 0.000 0.900 95 D CB 0.307 41.074 40.800 -0.055 0.000 1.039 95 D HN 0.045 nan 8.370 nan 0.000 0.516 96 F N 1.476 121.383 119.950 -0.072 0.000 2.487 96 F HA -0.020 4.507 4.527 -0.000 0.000 0.364 96 F C 1.801 177.500 175.800 -0.168 0.000 1.126 96 F CA -0.704 57.234 58.000 -0.104 0.000 1.135 96 F CB 0.881 39.834 39.000 -0.079 0.000 1.127 96 F HN 0.104 nan 8.300 nan 0.000 0.559 97 V N 3.308 123.186 119.914 -0.060 0.000 2.446 97 V HA 0.016 4.136 4.120 -0.000 0.000 0.244 97 V C 1.071 176.699 176.094 -0.776 0.000 1.039 97 V CA 1.273 63.356 62.300 -0.362 0.000 1.045 97 V CB -0.264 31.354 31.823 -0.340 0.000 0.681 97 V HN 0.756 nan 8.190 nan 0.000 0.459 98 A N -1.266 121.242 122.820 -0.520 0.000 2.564 98 A HA 0.695 5.015 4.320 -0.000 0.000 0.288 98 A C -1.593 175.863 177.584 -0.213 0.000 1.164 98 A CA -0.633 51.134 52.037 -0.449 0.000 0.712 98 A CB 1.564 20.334 19.000 -0.384 0.000 1.303 98 A HN 0.190 nan 8.150 nan 0.000 0.418 99 D N -0.556 119.780 120.400 -0.106 0.000 2.493 99 D HA 0.740 5.380 4.640 -0.000 0.000 0.239 99 D C -1.338 174.928 176.300 -0.057 0.000 1.049 99 D CA -0.048 53.891 54.000 -0.102 0.000 1.008 99 D CB 1.981 42.744 40.800 -0.062 0.000 1.398 99 D HN 0.394 nan 8.370 nan 0.000 0.513 100 L N 1.119 122.302 121.223 -0.066 0.000 2.639 100 L HA 0.160 4.500 4.340 -0.000 0.000 0.264 100 L C 0.169 177.016 176.870 -0.039 0.000 0.948 100 L CA -0.757 54.059 54.840 -0.041 0.000 0.912 100 L CB 2.009 44.040 42.059 -0.046 0.000 1.294 100 L HN 0.388 nan 8.230 nan 0.000 0.412 101 S N 1.227 116.914 115.700 -0.023 0.000 2.584 101 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 101 S C 1.212 175.800 174.600 -0.020 0.000 1.346 101 S CA -0.700 57.489 58.200 -0.020 0.000 1.018 101 S CB 1.543 64.737 63.200 -0.010 0.000 0.899 101 S HN 0.326 nan 8.310 nan 0.000 0.542 102 V N 1.352 121.256 119.914 -0.018 0.000 2.343 102 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 102 V C 2.323 178.412 176.094 -0.009 0.000 1.051 102 V CA 2.148 64.439 62.300 -0.015 0.000 1.036 102 V CB -0.990 30.827 31.823 -0.011 0.000 0.654 102 V HN 0.869 nan 8.190 nan 0.000 0.451 103 D N -0.213 120.184 120.400 -0.006 0.000 2.123 103 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 103 D C 2.314 178.612 176.300 -0.005 0.000 0.992 103 D CA 1.408 55.407 54.000 -0.002 0.000 0.833 103 D CB -0.139 40.661 40.800 -0.000 0.000 0.954 103 D HN 0.553 nan 8.370 nan 0.000 0.455 104 Q N 0.204 119.999 119.800 -0.007 0.000 2.135 104 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 104 Q C 2.326 178.317 176.000 -0.014 0.000 0.981 104 Q CA 0.847 56.645 55.803 -0.009 0.000 0.856 104 Q CB 0.134 28.868 28.738 -0.008 0.000 0.902 104 Q HN 0.165 nan 8.270 nan 0.000 0.425 105 V N 0.763 120.668 119.914 -0.016 0.000 3.041 105 V HA -0.154 3.966 4.120 -0.000 0.000 0.260 105 V C 1.699 177.784 176.094 -0.016 0.000 1.105 105 V CA 1.296 63.585 62.300 -0.019 0.000 1.125 105 V CB -0.280 31.530 31.823 -0.021 0.000 0.730 105 V HN 0.256 nan 8.190 nan 0.000 0.479 106 K N -0.143 120.252 120.400 -0.008 0.000 2.217 106 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 106 K C 2.189 178.785 176.600 -0.007 0.000 1.051 106 K CA 0.968 57.255 56.287 0.002 0.000 0.952 106 K CB -0.039 32.467 32.500 0.010 0.000 0.736 106 K HN 0.552 nan 8.250 nan 0.000 0.453 107 Q N 0.552 120.341 119.800 -0.017 0.000 2.089 107 Q HA 0.003 4.343 4.340 -0.000 0.000 0.195 107 Q C 2.179 178.141 176.000 -0.064 0.000 0.963 107 Q CA 0.891 56.676 55.803 -0.029 0.000 0.834 107 Q CB -0.017 28.710 28.738 -0.019 0.000 0.906 107 Q HN 0.259 nan 8.270 nan 0.000 0.452 108 I N 1.268 121.804 120.570 -0.055 0.000 2.151 108 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 108 I C 2.370 178.418 176.117 -0.115 0.000 1.080 108 I CA 1.145 62.403 61.300 -0.069 0.000 1.339 108 I CB -0.508 37.465 38.000 -0.046 0.000 1.039 108 I HN 0.152 nan 8.210 nan 0.000 0.409 109 A N 0.157 122.915 122.820 -0.103 0.000 2.186 109 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 109 A C 2.109 179.465 177.584 -0.380 0.000 1.159 109 A CA 1.577 53.535 52.037 -0.132 0.000 0.680 109 A CB -0.533 18.447 19.000 -0.034 0.000 0.787 109 A HN 0.542 nan 8.150 nan 0.000 0.467 110 E N -0.936 119.012 120.200 -0.420 0.000 2.216 110 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 110 E C 1.977 178.187 176.600 -0.649 0.000 0.973 110 E CA 0.548 56.468 56.400 -0.799 0.000 0.851 110 E CB -0.074 29.537 29.700 -0.148 0.000 0.804 110 E HN 0.736 nan 8.360 nan 0.000 0.477 111 Q N 0.662 120.277 119.800 -0.310 0.000 2.297 111 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 111 Q C 1.049 176.955 176.000 -0.156 0.000 0.962 111 Q CA 0.784 56.486 55.803 -0.168 0.000 0.879 111 Q CB 0.175 28.855 28.738 -0.096 0.000 0.947 111 Q HN 0.000 nan 8.270 nan 0.000 0.462 112 K N -0.198 120.075 120.400 -0.211 0.000 2.576 112 K HA 0.093 4.413 4.320 -0.000 0.000 0.209 112 K C 0.506 177.067 176.600 -0.066 0.000 1.049 112 K CA -0.186 56.034 56.287 -0.111 0.000 1.140 112 K CB 0.450 32.905 32.500 -0.075 0.000 0.871 112 K HN 0.186 nan 8.250 nan 0.000 0.479 113 H N 1.028 120.092 119.070 -0.011 0.000 2.422 113 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 113 H C -0.728 174.584 175.328 -0.026 0.000 1.098 113 H CA 0.985 57.022 56.048 -0.017 0.000 1.315 113 H CB -0.767 28.984 29.762 -0.018 0.000 1.382 113 H HN 0.362 nan 8.280 nan 0.000 0.523 114 P HA -0.018 nan 4.420 nan 0.000 0.217 114 P C 0.871 178.181 177.300 0.016 0.000 1.153 114 P CA 0.878 63.999 63.100 0.036 0.000 0.843 114 P CB 0.369 32.084 31.700 0.025 0.000 0.794 115 D N 0.173 120.580 120.400 0.012 0.000 2.350 115 D HA 0.032 4.672 4.640 -0.000 0.000 0.216 115 D C 0.978 177.283 176.300 0.009 0.000 0.968 115 D CA 0.681 54.684 54.000 0.005 0.000 0.894 115 D CB 0.211 41.010 40.800 -0.002 0.000 0.909 115 D HN 0.285 nan 8.370 nan 0.000 0.520 116 L N 0.564 121.798 121.223 0.018 0.000 2.334 116 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 116 L C 1.512 178.392 176.870 0.017 0.000 1.036 116 L CA -0.660 54.195 54.840 0.025 0.000 0.807 116 L CB 2.113 44.196 42.059 0.040 0.000 1.231 116 L HN -0.265 nan 8.230 nan 0.000 0.438 117 L N 0.432 121.669 121.223 0.024 0.000 2.270 117 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 117 L C 1.404 178.298 176.870 0.040 0.000 1.104 117 L CA 0.064 54.914 54.840 0.017 0.000 0.804 117 L CB -0.240 41.847 42.059 0.047 0.000 0.937 117 L HN 0.781 nan 8.230 nan 0.000 0.450 118 S N -1.021 114.734 115.700 0.092 0.000 2.549 118 S HA -0.087 4.383 4.470 -0.000 0.000 0.278 118 S C 0.554 175.247 174.600 0.155 0.000 1.344 118 S CA 0.020 58.326 58.200 0.176 0.000 1.025 118 S CB 0.296 63.573 63.200 0.128 0.000 0.851 118 S HN 0.100 nan 8.310 nan 0.000 0.530 119 Y N 0.418 120.722 120.300 0.008 0.000 2.314 119 Y HA 0.258 4.808 4.550 -0.000 0.000 0.294 119 Y C 1.057 176.950 175.900 -0.012 0.000 1.139 119 Y CA 0.153 58.249 58.100 -0.005 0.000 1.162 119 Y CB -0.258 38.198 38.460 -0.007 0.000 1.121 119 Y HN 0.583 nan 8.280 nan 0.000 0.529 120 D N 0.487 120.997 120.400 0.183 0.000 2.253 120 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 120 D C 1.284 177.633 176.300 0.082 0.000 1.049 120 D CA -0.200 53.855 54.000 0.093 0.000 0.929 120 D CB 1.881 42.722 40.800 0.068 0.000 1.176 120 D HN 0.055 nan 8.370 nan 0.000 0.437 121 L N 0.532 121.796 121.223 0.068 0.000 2.191 121 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 121 L C 2.291 179.205 176.870 0.074 0.000 1.103 121 L CA 0.975 55.873 54.840 0.098 0.000 0.769 121 L CB -0.799 41.319 42.059 0.099 0.000 0.908 121 L HN 0.395 nan 8.230 nan 0.000 0.438 122 T N -0.047 114.539 114.554 0.054 0.000 2.607 122 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 122 T C 1.736 176.460 174.700 0.040 0.000 1.049 122 T CA 1.828 63.951 62.100 0.039 0.000 1.162 122 T CB -0.318 68.567 68.868 0.029 0.000 0.863 122 T HN 0.390 nan 8.240 nan 0.000 0.424 123 N N 1.456 120.186 118.700 0.050 0.000 2.142 123 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 123 N C 2.274 177.816 175.510 0.052 0.000 1.023 123 N CA 1.205 54.284 53.050 0.049 0.000 0.852 123 N CB -0.524 38.001 38.487 0.064 0.000 0.998 123 N HN 0.418 nan 8.380 nan 0.000 0.424 124 A N 1.443 124.304 122.820 0.069 0.000 1.958 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 124 A C 2.424 180.030 177.584 0.037 0.000 1.178 124 A CA 2.075 54.151 52.037 0.066 0.000 0.642 124 A CB -0.728 18.334 19.000 0.105 0.000 0.816 124 A HN 0.362 nan 8.150 nan 0.000 0.453 125 A N -0.069 122.771 122.820 0.033 0.000 1.855 125 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 125 A C 2.044 179.633 177.584 0.009 0.000 1.191 125 A CA 1.757 53.803 52.037 0.015 0.000 0.613 125 A CB -0.533 18.476 19.000 0.014 0.000 0.829 125 A HN 0.552 nan 8.150 nan 0.000 0.442 126 K N 0.020 120.428 120.400 0.013 0.000 2.173 126 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 126 K C 1.865 178.470 176.600 0.008 0.000 1.046 126 K CA 1.878 58.170 56.287 0.009 0.000 0.929 126 K CB -0.254 32.254 32.500 0.013 0.000 0.720 126 K HN 0.690 nan 8.250 nan 0.000 0.453 127 E N 0.351 120.559 120.200 0.013 0.000 2.028 127 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 127 E C 2.148 178.749 176.600 0.002 0.000 0.984 127 E CA 1.312 57.718 56.400 0.010 0.000 0.800 127 E CB -0.041 29.669 29.700 0.017 0.000 0.758 127 E HN 0.048 nan 8.360 nan 0.000 0.448 128 V N 1.346 121.259 119.914 -0.002 0.000 2.307 128 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 128 V C 2.224 178.310 176.094 -0.014 0.000 1.045 128 V CA 1.225 63.518 62.300 -0.011 0.000 1.024 128 V CB -0.344 31.469 31.823 -0.017 0.000 0.651 128 V HN 0.113 nan 8.190 nan 0.000 0.449 129 V N 1.269 121.175 119.914 -0.013 0.000 3.488 129 V HA -0.027 4.093 4.120 -0.000 0.000 0.273 129 V C 2.121 178.205 176.094 -0.017 0.000 1.209 129 V CA 1.594 63.882 62.300 -0.020 0.000 1.179 129 V CB -1.155 30.657 31.823 -0.017 0.000 0.842 129 V HN 0.599 nan 8.190 nan 0.000 0.515 130 G N -0.558 108.236 108.800 -0.010 0.000 2.762 130 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.209 130 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.209 130 G C 1.429 176.325 174.900 -0.006 0.000 1.134 130 G CA 0.765 45.862 45.100 -0.005 0.000 0.781 130 G HN 0.470 nan 8.290 nan 0.000 0.528 131 T N 0.152 114.700 114.554 -0.009 0.000 3.067 131 T HA 0.005 4.355 4.350 -0.000 0.000 0.257 131 T C 2.252 176.944 174.700 -0.014 0.000 1.105 131 T CA 0.446 62.541 62.100 -0.008 0.000 1.104 131 T CB -0.069 68.795 68.868 -0.007 0.000 0.925 131 T HN 0.301 nan 8.240 nan 0.000 0.498 132 C N 1.731 121.016 119.300 -0.025 0.000 2.863 132 C HA -0.026 4.434 4.460 -0.000 0.000 0.288 132 C C 2.926 177.890 174.990 -0.044 0.000 1.289 132 C CA 0.703 59.695 59.018 -0.043 0.000 1.720 132 C CB -1.275 26.428 27.740 -0.062 0.000 2.153 132 C HN 0.453 nan 8.230 nan 0.000 0.497 133 T N 1.856 116.380 114.554 -0.049 0.000 2.896 133 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 133 T C 1.457 176.178 174.700 0.036 0.000 1.104 133 T CA 1.734 63.819 62.100 -0.024 0.000 1.115 133 T CB -0.498 68.362 68.868 -0.014 0.000 0.843 133 T HN 0.739 nan 8.240 nan 0.000 0.523 134 S N 0.170 115.881 115.700 0.017 0.000 2.710 134 S HA 0.342 4.812 4.470 -0.000 0.000 0.224 134 S C 1.068 175.682 174.600 0.024 0.000 0.948 134 S CA -0.184 58.031 58.200 0.025 0.000 0.949 134 S CB -0.307 62.901 63.200 0.013 0.000 0.778 134 S HN 0.490 nan 8.310 nan 0.000 0.498 135 L N -0.787 120.452 121.223 0.027 0.000 3.679 135 L HA 0.412 4.752 4.340 -0.000 0.000 0.342 135 L C 1.085 177.977 176.870 0.037 0.000 1.170 135 L CA 0.108 54.959 54.840 0.019 0.000 1.221 135 L CB 0.364 42.420 42.059 -0.004 0.000 1.654 135 L HN 0.437 nan 8.230 nan 0.000 0.628 136 G N 1.497 110.349 108.800 0.087 0.000 2.215 136 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.198 136 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.198 136 G C -0.194 174.688 174.900 -0.029 0.000 1.047 136 G CA -0.099 45.131 45.100 0.217 0.000 0.747 136 G HN 0.027 nan 8.290 nan 0.000 0.495 137 V N 2.209 122.036 119.914 -0.145 0.000 2.205 137 V HA 0.335 4.455 4.120 -0.000 0.000 0.263 137 V C 1.267 177.166 176.094 -0.325 0.000 1.138 137 V CA 0.132 62.304 62.300 -0.212 0.000 1.059 137 V CB 0.137 31.885 31.823 -0.125 0.000 1.232 137 V HN 0.452 nan 8.190 nan 0.000 0.469 138 T N 3.830 118.042 114.554 -0.570 0.000 2.663 138 T HA 0.375 4.725 4.350 -0.000 0.000 0.325 138 T C 0.105 174.626 174.700 -0.298 0.000 1.059 138 T CA 0.514 62.246 62.100 -0.613 0.000 1.039 138 T CB 0.788 69.180 68.868 -0.792 0.000 0.996 138 T HN 0.341 nan 8.240 nan 0.000 0.539 139 I N 0.173 120.608 120.570 -0.225 0.000 3.042 139 I HA 0.516 4.686 4.170 -0.000 0.000 0.310 139 I C -0.137 175.925 176.117 -0.092 0.000 1.117 139 I CA -0.925 60.298 61.300 -0.128 0.000 1.003 139 I CB 2.498 40.440 38.000 -0.097 0.000 1.228 139 I HN 0.684 nan 8.210 nan 0.000 0.443 140 E N 0.000 120.165 120.200 -0.059 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.377 56.400 -0.037 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