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 1yjn_1_I DATA FIRST_RESID 66 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G C 0.000 174.897 174.900 -0.005 0.000 0.000 66 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 67 V N 4.924 124.834 119.914 -0.007 0.000 2.788 67 V HA 0.250 4.370 4.120 -0.000 0.000 0.307 67 V C -1.081 175.007 176.094 -0.011 0.000 1.069 67 V CA -0.664 61.630 62.300 -0.011 0.000 1.173 67 V CB 0.528 32.340 31.823 -0.019 0.000 0.925 67 V HN 0.461 nan 8.190 nan 0.000 0.492 68 P HA 0.086 nan 4.420 nan 0.000 0.270 68 P C -2.428 174.866 177.300 -0.009 0.000 1.216 68 P CA -0.799 62.296 63.100 -0.007 0.000 0.788 68 P CB -0.513 31.184 31.700 -0.005 0.000 0.883 69 P HA -0.034 nan 4.420 nan 0.000 0.271 69 P C 0.832 178.127 177.300 -0.009 0.000 1.238 69 P CA 0.176 63.271 63.100 -0.007 0.000 0.794 69 P CB 0.175 31.873 31.700 -0.003 0.000 0.959 70 T N 0.907 115.454 114.554 -0.011 0.000 2.732 70 T HA -0.101 4.249 4.350 -0.000 0.000 0.261 70 T C 1.959 176.654 174.700 -0.008 0.000 1.040 70 T CA 1.946 64.038 62.100 -0.013 0.000 1.145 70 T CB -0.923 67.936 68.868 -0.015 0.000 0.866 70 T HN 0.524 nan 8.240 nan 0.000 0.427 71 A N 1.494 124.311 122.820 -0.005 0.000 1.997 71 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 71 A C 2.156 179.743 177.584 0.005 0.000 1.172 71 A CA 1.985 54.022 52.037 -0.000 0.000 0.645 71 A CB -0.565 18.436 19.000 0.002 0.000 0.813 71 A HN 0.612 nan 8.150 nan 0.000 0.454 72 E N -0.483 119.720 120.200 0.004 0.000 2.021 72 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 72 E C 1.937 178.542 176.600 0.008 0.000 0.980 72 E CA 0.815 57.220 56.400 0.008 0.000 0.803 72 E CB -0.299 29.403 29.700 0.005 0.000 0.766 72 E HN 0.588 nan 8.360 nan 0.000 0.449 73 L N 1.070 122.293 121.223 -0.000 0.000 2.211 73 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 73 L C 2.352 179.224 176.870 0.003 0.000 1.092 73 L CA 1.034 55.872 54.840 -0.003 0.000 0.767 73 L CB -0.447 41.604 42.059 -0.015 0.000 0.894 73 L HN 0.235 nan 8.230 nan 0.000 0.437 74 I N -0.579 119.993 120.570 0.004 0.000 2.277 74 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 74 I C 2.092 178.230 176.117 0.035 0.000 1.094 74 I CA 1.005 62.310 61.300 0.008 0.000 1.393 74 I CB -0.185 37.813 38.000 -0.004 0.000 1.078 74 I HN 0.123 nan 8.210 nan 0.000 0.417 75 K N 0.843 121.267 120.400 0.040 0.000 2.585 75 K HA -0.118 4.202 4.320 -0.000 0.000 0.194 75 K C 0.825 177.466 176.600 0.069 0.000 1.037 75 K CA 0.606 56.935 56.287 0.070 0.000 0.964 75 K CB -0.079 32.454 32.500 0.055 0.000 0.787 75 K HN 0.395 nan 8.250 nan 0.000 0.488 76 D N 0.958 121.386 120.400 0.048 0.000 2.589 76 D HA -0.038 4.602 4.640 -0.000 0.000 0.262 76 D C 1.234 177.561 176.300 0.044 0.000 1.410 76 D CA 0.496 54.517 54.000 0.034 0.000 1.044 76 D CB -0.033 40.778 40.800 0.017 0.000 1.016 76 D HN 0.082 nan 8.370 nan 0.000 0.349 77 E N 0.895 121.115 120.200 0.035 0.000 2.448 77 E HA -0.123 4.227 4.350 -0.000 0.000 0.203 77 E C 1.567 178.209 176.600 0.070 0.000 1.046 77 E CA 0.358 56.780 56.400 0.037 0.000 0.871 77 E CB 0.075 29.787 29.700 0.020 0.000 0.790 77 E HN 0.166 nan 8.360 nan 0.000 0.545 78 A N 0.180 123.068 122.820 0.113 0.000 1.903 78 A HA 0.202 4.522 4.320 -0.000 0.000 0.213 78 A C 1.974 179.786 177.584 0.381 0.000 1.185 78 A CA 1.065 53.233 52.037 0.218 0.000 0.628 78 A CB -0.145 18.974 19.000 0.198 0.000 0.830 78 A HN 0.338 nan 8.150 nan 0.000 0.446 79 G N -2.829 106.099 108.800 0.214 0.000 2.144 79 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 79 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 79 G C -0.076 174.656 174.900 -0.280 0.000 0.988 79 G CA 0.256 45.330 45.100 -0.043 0.000 0.659 79 G HN 0.416 nan 8.290 nan 0.000 0.522 80 F N -0.831 119.118 119.950 -0.002 0.000 2.654 80 F HA 0.747 5.274 4.527 -0.000 0.000 0.334 80 F C 1.095 176.895 175.800 0.001 0.000 1.078 80 F CA -0.844 57.157 58.000 0.002 0.000 0.986 80 F CB 1.235 40.238 39.000 0.005 0.000 1.362 80 F HN -0.015 nan 8.300 nan 0.000 0.498 81 E N -1.031 119.288 120.200 0.198 0.000 2.905 81 E HA 0.158 4.508 4.350 -0.000 0.000 0.197 81 E C -0.314 176.343 176.600 0.094 0.000 1.016 81 E CA 0.114 56.578 56.400 0.107 0.000 1.307 81 E CB 0.149 29.885 29.700 0.060 0.000 1.255 81 E HN 0.424 nan 8.360 nan 0.000 0.527 82 T N 1.330 115.943 114.554 0.098 0.000 2.907 82 T HA 0.398 4.748 4.350 -0.000 0.000 0.298 82 T C 0.619 175.357 174.700 0.064 0.000 1.017 82 T CA 0.001 62.143 62.100 0.070 0.000 1.118 82 T CB 1.245 70.151 68.868 0.062 0.000 0.948 82 T HN 0.264 nan 8.240 nan 0.000 0.531 83 G N 1.639 110.461 108.800 0.037 0.000 2.529 83 G HA2 0.425 4.385 3.960 -0.000 0.000 0.234 83 G HA3 0.425 4.385 3.960 -0.000 0.000 0.234 83 G C -0.161 174.749 174.900 0.017 0.000 1.527 83 G CA -0.351 44.761 45.100 0.019 0.000 1.062 83 G HN 0.867 nan 8.290 nan 0.000 0.558 84 S N -2.047 113.661 115.700 0.013 0.000 2.521 84 S HA 0.524 4.994 4.470 -0.000 0.000 0.295 84 S C 0.982 175.589 174.600 0.013 0.000 1.098 84 S CA 0.155 58.363 58.200 0.014 0.000 0.999 84 S CB 1.646 64.857 63.200 0.018 0.000 1.034 84 S HN 1.054 nan 8.310 nan 0.000 0.483 85 G N 0.804 109.610 108.800 0.011 0.000 2.501 85 G HA2 0.090 4.050 3.960 -0.000 0.000 0.220 85 G HA3 0.090 4.050 3.960 -0.000 0.000 0.220 85 G C 0.150 175.052 174.900 0.003 0.000 1.114 85 G CA 0.357 45.462 45.100 0.007 0.000 0.757 85 G HN 0.802 nan 8.290 nan 0.000 0.559 86 E N 0.206 120.407 120.200 0.002 0.000 2.466 86 E HA 0.163 4.513 4.350 -0.000 0.000 0.308 86 E C -2.820 173.783 176.600 0.005 0.000 0.933 86 E CA -1.582 54.817 56.400 -0.002 0.000 0.800 86 E CB 2.746 32.438 29.700 -0.014 0.000 1.434 86 E HN 0.078 nan 8.360 nan 0.000 0.389 87 P HA -0.098 nan 4.420 nan 0.000 0.270 87 P C 0.241 177.583 177.300 0.069 0.000 1.223 87 P CA 0.264 63.397 63.100 0.055 0.000 0.785 87 P CB 1.087 32.815 31.700 0.047 0.000 0.923 88 Q N -0.487 119.424 119.800 0.184 0.000 2.315 88 Q HA -0.268 4.072 4.340 -0.000 0.000 0.221 88 Q C 0.203 176.122 176.000 -0.136 0.000 0.780 88 Q CA 2.038 57.981 55.803 0.233 0.000 1.357 88 Q CB -0.924 27.926 28.738 0.187 0.000 1.766 88 Q HN 0.633 nan 8.270 nan 0.000 0.613 89 E N -1.090 119.022 120.200 -0.147 0.000 2.571 89 E HA 0.131 4.481 4.350 -0.000 0.000 0.222 89 E C -0.577 175.894 176.600 -0.215 0.000 0.904 89 E CA 0.146 56.427 56.400 -0.198 0.000 1.157 89 E CB 0.817 30.460 29.700 -0.096 0.000 1.158 89 E HN 0.203 nan 8.360 nan 0.000 0.540 90 D N 0.765 121.077 120.400 -0.147 0.000 2.586 90 D HA 0.152 4.792 4.640 -0.000 0.000 0.254 90 D C -0.879 175.454 176.300 0.055 0.000 1.248 90 D CA -0.212 53.742 54.000 -0.077 0.000 0.843 90 D CB 0.173 40.955 40.800 -0.029 0.000 1.332 90 D HN 0.015 nan 8.370 nan 0.000 0.523 91 F N 0.577 120.490 119.950 -0.062 0.000 2.607 91 F HA -0.058 4.469 4.527 -0.000 0.000 0.374 91 F C 1.755 177.468 175.800 -0.144 0.000 1.104 91 F CA -0.289 57.654 58.000 -0.095 0.000 1.296 91 F CB 1.062 40.014 39.000 -0.079 0.000 1.085 91 F HN 0.031 nan 8.300 nan 0.000 0.584 92 V N 2.157 122.037 119.914 -0.057 0.000 2.854 92 V HA 0.235 4.355 4.120 -0.000 0.000 0.236 92 V C 0.754 176.354 176.094 -0.823 0.000 1.157 92 V CA 0.843 62.945 62.300 -0.331 0.000 1.187 92 V CB 0.076 31.712 31.823 -0.312 0.000 0.949 92 V HN 0.809 nan 8.190 nan 0.000 0.488 93 A N -1.067 121.320 122.820 -0.721 0.000 2.548 93 A HA 0.757 5.077 4.320 -0.000 0.000 0.262 93 A C -1.124 176.272 177.584 -0.313 0.000 1.271 93 A CA -0.386 51.219 52.037 -0.720 0.000 0.839 93 A CB 1.605 20.223 19.000 -0.636 0.000 1.381 93 A HN 0.253 nan 8.150 nan 0.000 0.468 94 D N -1.824 118.479 120.400 -0.162 0.000 2.895 94 D HA 0.759 5.399 4.640 -0.000 0.000 0.320 94 D C -1.628 174.630 176.300 -0.070 0.000 1.249 94 D CA 0.004 53.928 54.000 -0.127 0.000 0.997 94 D CB 1.916 42.670 40.800 -0.078 0.000 1.430 94 D HN 0.402 nan 8.370 nan 0.000 0.558 95 L N 0.541 121.727 121.223 -0.061 0.000 2.781 95 L HA 0.129 4.469 4.340 -0.000 0.000 0.256 95 L C -0.159 176.690 176.870 -0.035 0.000 0.930 95 L CA -0.536 54.281 54.840 -0.038 0.000 0.967 95 L CB 1.905 43.936 42.059 -0.047 0.000 1.551 95 L HN 0.513 nan 8.230 nan 0.000 0.445 96 S N 0.761 116.450 115.700 -0.019 0.000 2.661 96 S HA 0.484 4.954 4.470 -0.000 0.000 0.265 96 S C 1.002 175.591 174.600 -0.019 0.000 1.225 96 S CA -0.464 57.726 58.200 -0.017 0.000 0.986 96 S CB 1.493 64.689 63.200 -0.007 0.000 1.008 96 S HN 0.326 nan 8.310 nan 0.000 0.565 97 V N 1.228 121.133 119.914 -0.015 0.000 2.270 97 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 97 V C 2.324 178.413 176.094 -0.009 0.000 1.043 97 V CA 2.070 64.363 62.300 -0.013 0.000 1.014 97 V CB -1.056 30.762 31.823 -0.009 0.000 0.645 97 V HN 0.850 nan 8.190 nan 0.000 0.447 98 D N -0.199 120.198 120.400 -0.005 0.000 2.158 98 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 98 D C 2.257 178.555 176.300 -0.004 0.000 0.995 98 D CA 1.444 55.443 54.000 -0.001 0.000 0.846 98 D CB -0.153 40.648 40.800 0.001 0.000 0.941 98 D HN 0.561 nan 8.370 nan 0.000 0.456 99 Q N 0.229 120.025 119.800 -0.006 0.000 2.096 99 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 99 Q C 2.383 178.375 176.000 -0.013 0.000 0.982 99 Q CA 0.983 56.782 55.803 -0.007 0.000 0.850 99 Q CB 0.065 28.799 28.738 -0.007 0.000 0.901 99 Q HN 0.186 nan 8.270 nan 0.000 0.422 100 V N 0.839 120.743 119.914 -0.017 0.000 3.041 100 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 100 V C 1.773 177.857 176.094 -0.018 0.000 1.105 100 V CA 1.292 63.580 62.300 -0.021 0.000 1.125 100 V CB -0.313 31.496 31.823 -0.024 0.000 0.730 100 V HN 0.262 nan 8.190 nan 0.000 0.479 101 K N -0.058 120.336 120.400 -0.010 0.000 2.103 101 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 101 K C 2.262 178.857 176.600 -0.008 0.000 1.052 101 K CA 1.168 57.454 56.287 -0.002 0.000 0.945 101 K CB -0.099 32.405 32.500 0.008 0.000 0.722 101 K HN 0.524 nan 8.250 nan 0.000 0.443 102 Q N 0.678 120.471 119.800 -0.012 0.000 2.046 102 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 102 Q C 2.089 178.061 176.000 -0.046 0.000 0.975 102 Q CA 1.159 56.951 55.803 -0.018 0.000 0.836 102 Q CB -0.083 28.649 28.738 -0.010 0.000 0.896 102 Q HN 0.294 nan 8.270 nan 0.000 0.428 103 I N 0.748 121.292 120.570 -0.044 0.000 2.567 103 I HA -0.241 3.929 4.170 -0.000 0.000 0.257 103 I C 2.169 178.229 176.117 -0.095 0.000 1.184 103 I CA 0.765 62.030 61.300 -0.058 0.000 1.451 103 I CB -0.307 37.669 38.000 -0.040 0.000 1.089 103 I HN 0.166 nan 8.210 nan 0.000 0.441 104 A N 0.490 123.254 122.820 -0.093 0.000 2.021 104 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 104 A C 2.082 179.482 177.584 -0.307 0.000 1.163 104 A CA 0.857 52.819 52.037 -0.125 0.000 0.676 104 A CB -0.275 18.698 19.000 -0.045 0.000 0.818 104 A HN 0.435 nan 8.150 nan 0.000 0.453 105 E N -0.277 119.765 120.200 -0.262 0.000 2.371 105 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 105 E C 1.820 178.137 176.600 -0.471 0.000 1.012 105 E CA 0.560 56.731 56.400 -0.381 0.000 0.860 105 E CB -0.063 29.649 29.700 0.020 0.000 0.811 105 E HN 0.702 nan 8.360 nan 0.000 0.502 106 Q N 0.618 120.250 119.800 -0.279 0.000 2.245 106 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 106 Q C 0.866 176.760 176.000 -0.176 0.000 0.955 106 Q CA 0.698 56.401 55.803 -0.167 0.000 0.870 106 Q CB 0.278 28.960 28.738 -0.092 0.000 0.945 106 Q HN -0.001 nan 8.270 nan 0.000 0.461 107 K N 0.322 120.572 120.400 -0.250 0.000 3.109 107 K HA 0.133 4.453 4.320 -0.000 0.000 0.214 107 K C 0.131 176.648 176.600 -0.138 0.000 1.196 107 K CA -0.168 56.028 56.287 -0.151 0.000 1.115 107 K CB 0.492 32.934 32.500 -0.096 0.000 1.103 107 K HN 0.189 nan 8.250 nan 0.000 0.467 108 H N 0.558 119.619 119.070 -0.015 0.000 2.491 108 H HA -0.041 4.515 4.556 -0.000 0.000 0.290 108 H C -0.761 174.547 175.328 -0.033 0.000 1.050 108 H CA 0.809 56.843 56.048 -0.024 0.000 1.309 108 H CB -0.413 29.334 29.762 -0.023 0.000 1.392 108 H HN 0.407 nan 8.280 nan 0.000 0.554 109 P HA 0.008 nan 4.420 nan 0.000 0.215 109 P C 0.951 178.254 177.300 0.006 0.000 1.144 109 P CA 0.689 63.805 63.100 0.027 0.000 0.874 109 P CB 0.498 32.211 31.700 0.021 0.000 0.796 110 D N 0.305 120.704 120.400 -0.002 0.000 2.263 110 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 110 D C 1.066 177.363 176.300 -0.005 0.000 0.971 110 D CA 0.741 54.737 54.000 -0.007 0.000 0.867 110 D CB 0.128 40.920 40.800 -0.013 0.000 0.929 110 D HN 0.271 nan 8.370 nan 0.000 0.492 111 L N 0.433 121.655 121.223 -0.002 0.000 2.360 111 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 111 L C 1.536 178.409 176.870 0.005 0.000 1.057 111 L CA -0.622 54.221 54.840 0.006 0.000 0.803 111 L CB 1.910 43.975 42.059 0.011 0.000 1.207 111 L HN -0.239 nan 8.230 nan 0.000 0.445 112 L N 0.075 121.309 121.223 0.019 0.000 2.408 112 L HA 0.068 4.408 4.340 -0.000 0.000 0.215 112 L C 1.278 178.184 176.870 0.060 0.000 1.081 112 L CA 0.041 54.893 54.840 0.020 0.000 0.840 112 L CB 0.034 42.123 42.059 0.051 0.000 1.002 112 L HN 0.748 nan 8.230 nan 0.000 0.468 113 S N -0.964 114.802 115.700 0.110 0.000 2.560 113 S HA -0.024 4.446 4.470 -0.000 0.000 0.276 113 S C 0.483 175.217 174.600 0.223 0.000 1.350 113 S CA -0.083 58.247 58.200 0.217 0.000 1.024 113 S CB 0.358 63.642 63.200 0.140 0.000 0.864 113 S HN 0.067 nan 8.310 nan 0.000 0.536 114 Y N 0.216 120.531 120.300 0.024 0.000 2.259 114 Y HA 0.262 4.812 4.550 -0.000 0.000 0.285 114 Y C 1.225 177.139 175.900 0.023 0.000 1.130 114 Y CA -0.127 57.985 58.100 0.019 0.000 1.144 114 Y CB -0.716 37.749 38.460 0.009 0.000 1.093 114 Y HN 0.555 nan 8.280 nan 0.000 0.507 115 D N 1.127 121.654 120.400 0.211 0.000 2.362 115 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 115 D C 1.371 177.736 176.300 0.109 0.000 1.132 115 D CA 0.129 54.200 54.000 0.118 0.000 0.907 115 D CB 1.397 42.245 40.800 0.080 0.000 1.195 115 D HN 0.119 nan 8.370 nan 0.000 0.429 116 L N 0.987 122.269 121.223 0.098 0.000 2.265 116 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 116 L C 2.321 179.234 176.870 0.072 0.000 1.117 116 L CA 0.772 55.680 54.840 0.114 0.000 0.782 116 L CB -0.738 41.391 42.059 0.117 0.000 0.914 116 L HN 0.383 nan 8.230 nan 0.000 0.441 117 T N 0.078 114.667 114.554 0.059 0.000 2.580 117 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 117 T C 1.735 176.458 174.700 0.038 0.000 1.063 117 T CA 1.819 63.943 62.100 0.040 0.000 1.170 117 T CB -0.334 68.554 68.868 0.032 0.000 0.863 117 T HN 0.383 nan 8.240 nan 0.000 0.418 118 N N 1.609 120.339 118.700 0.049 0.000 2.149 118 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 118 N C 2.225 177.762 175.510 0.046 0.000 1.019 118 N CA 1.263 54.342 53.050 0.048 0.000 0.857 118 N CB -0.557 37.971 38.487 0.069 0.000 0.997 118 N HN 0.433 nan 8.380 nan 0.000 0.426 119 A N 1.578 124.433 122.820 0.058 0.000 1.903 119 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 119 A C 2.487 180.079 177.584 0.014 0.000 1.191 119 A CA 2.362 54.424 52.037 0.041 0.000 0.638 119 A CB -1.004 18.029 19.000 0.055 0.000 0.823 119 A HN 0.356 nan 8.150 nan 0.000 0.451 120 A N -0.194 122.634 122.820 0.014 0.000 1.865 120 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 120 A C 2.059 179.642 177.584 -0.002 0.000 1.191 120 A CA 2.051 54.088 52.037 -0.000 0.000 0.623 120 A CB -0.616 18.385 19.000 0.003 0.000 0.826 120 A HN 0.597 nan 8.150 nan 0.000 0.444 121 K N -0.202 120.201 120.400 0.005 0.000 2.052 121 K HA -0.278 4.042 4.320 -0.000 0.000 0.215 121 K C 1.955 178.555 176.600 0.001 0.000 1.053 121 K CA 2.120 58.409 56.287 0.003 0.000 0.934 121 K CB -0.406 32.100 32.500 0.010 0.000 0.717 121 K HN 0.693 nan 8.250 nan 0.000 0.450 122 E N 0.539 120.742 120.200 0.005 0.000 2.038 122 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 122 E C 2.181 178.777 176.600 -0.007 0.000 1.000 122 E CA 1.616 58.017 56.400 0.002 0.000 0.803 122 E CB -0.234 29.470 29.700 0.007 0.000 0.750 122 E HN 0.069 nan 8.360 nan 0.000 0.448 123 V N 1.302 121.209 119.914 -0.012 0.000 2.282 123 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 123 V C 2.370 178.451 176.094 -0.022 0.000 1.057 123 V CA 1.633 63.921 62.300 -0.020 0.000 1.032 123 V CB -0.542 31.265 31.823 -0.027 0.000 0.645 123 V HN 0.143 nan 8.190 nan 0.000 0.447 124 V N 0.946 120.847 119.914 -0.022 0.000 2.809 124 V HA -0.066 4.054 4.120 -0.000 0.000 0.256 124 V C 2.507 178.586 176.094 -0.024 0.000 1.080 124 V CA 1.655 63.938 62.300 -0.028 0.000 1.102 124 V CB -1.234 30.573 31.823 -0.026 0.000 0.705 124 V HN 0.610 nan 8.190 nan 0.000 0.475 125 G N -0.024 108.767 108.800 -0.015 0.000 2.484 125 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G C 1.212 176.106 174.900 -0.010 0.000 1.130 125 G CA 1.131 46.226 45.100 -0.009 0.000 0.784 125 G HN 0.519 nan 8.290 nan 0.000 0.543 126 T N -0.353 114.192 114.554 -0.014 0.000 3.243 126 T HA 0.257 4.607 4.350 -0.000 0.000 0.264 126 T C 1.066 175.753 174.700 -0.022 0.000 1.000 126 T CA -0.327 61.765 62.100 -0.013 0.000 0.901 126 T CB 0.151 69.012 68.868 -0.011 0.000 1.083 126 T HN 0.281 nan 8.240 nan 0.000 0.559 127 C N 0.342 119.623 119.300 -0.031 0.000 2.508 127 C HA 0.079 4.539 4.460 -0.000 0.000 0.407 127 C C 2.690 177.645 174.990 -0.060 0.000 1.494 127 C CA 0.016 59.002 59.018 -0.053 0.000 2.531 127 C CB -0.349 27.348 27.740 -0.071 0.000 2.480 127 C HN 0.460 nan 8.230 nan 0.000 0.614 128 T N 1.902 116.423 114.554 -0.054 0.000 2.946 128 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 128 T C 1.225 175.946 174.700 0.034 0.000 1.104 128 T CA 1.636 63.717 62.100 -0.032 0.000 1.114 128 T CB -0.392 68.468 68.868 -0.014 0.000 0.867 128 T HN 0.660 nan 8.240 nan 0.000 0.513 129 S N 0.205 115.916 115.700 0.018 0.000 2.519 129 S HA 0.506 4.976 4.470 -0.000 0.000 0.245 129 S C 0.752 175.366 174.600 0.023 0.000 1.152 129 S CA -0.576 57.641 58.200 0.030 0.000 1.175 129 S CB -0.401 62.809 63.200 0.017 0.000 0.829 129 S HN 0.439 nan 8.310 nan 0.000 0.472 130 L N -1.084 120.154 121.223 0.026 0.000 2.824 130 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 130 L C 1.196 178.082 176.870 0.027 0.000 1.031 130 L CA 0.105 54.952 54.840 0.011 0.000 1.226 130 L CB 0.025 42.073 42.059 -0.019 0.000 2.283 130 L HN 0.516 nan 8.230 nan 0.000 0.569 131 G N 1.319 110.141 108.800 0.036 0.000 2.189 131 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.113 131 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.113 131 G C -0.221 174.571 174.900 -0.179 0.000 1.038 131 G CA -0.189 44.972 45.100 0.102 0.000 0.704 131 G HN -0.003 nan 8.290 nan 0.000 0.490 132 V N 2.438 122.208 119.914 -0.240 0.000 2.219 132 V HA 0.316 4.436 4.120 -0.000 0.000 0.267 132 V C 1.293 177.173 176.094 -0.356 0.000 1.266 132 V CA 0.187 62.325 62.300 -0.271 0.000 1.270 132 V CB -0.148 31.577 31.823 -0.164 0.000 1.356 132 V HN 0.426 nan 8.190 nan 0.000 0.490 133 T N 3.253 117.452 114.554 -0.591 0.000 2.716 133 T HA 0.372 4.722 4.350 -0.000 0.000 0.335 133 T C 0.070 174.593 174.700 -0.294 0.000 1.081 133 T CA 0.606 62.348 62.100 -0.597 0.000 1.073 133 T CB 0.769 69.181 68.868 -0.759 0.000 0.993 133 T HN 0.341 nan 8.240 nan 0.000 0.547 134 I N 0.586 121.029 120.570 -0.212 0.000 2.969 134 I HA 0.538 4.708 4.170 -0.000 0.000 0.307 134 I C -0.623 175.445 176.117 -0.082 0.000 1.149 134 I CA -1.081 60.146 61.300 -0.121 0.000 1.008 134 I CB 2.552 40.495 38.000 -0.094 0.000 1.232 134 I HN 0.624 nan 8.210 nan 0.000 0.435 135 E N 0.000 120.168 120.200 -0.053 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 135 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440