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 3lay_1_G DATA FIRST_RESID 46 DATA SEQUENCE TEQQATAQKI YDDYYTQTSA LRQQLISKRY EYNALLTASS PDTAKINAVA DATA SEQUENCE KEMESLGQKL DEQRVKRDVA MAQAGIP 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 46 T HA 0.000 nan 4.350 nan 0.000 0.000 46 T C 0.000 174.702 174.700 0.004 0.000 0.000 46 T CA 0.000 62.101 62.100 0.002 0.000 0.000 46 T CB 0.000 68.869 68.868 0.002 0.000 0.000 47 E N -0.475 119.728 120.200 0.005 0.000 2.476 47 E HA 0.443 4.793 4.350 0.000 0.000 0.191 47 E C 1.394 177.999 176.600 0.008 0.000 1.064 47 E CA 1.096 57.499 56.400 0.006 0.000 0.866 47 E CB -0.802 28.902 29.700 0.005 0.000 0.952 47 E HN 0.730 nan 8.360 nan 0.000 0.492 48 Q N -1.931 117.875 119.800 0.009 0.000 2.189 48 Q HA 0.394 4.734 4.340 0.000 0.000 0.223 48 Q C 2.163 178.173 176.000 0.017 0.000 0.828 48 Q CA 0.971 56.782 55.803 0.013 0.000 0.967 48 Q CB -0.619 28.127 28.738 0.012 0.000 1.139 48 Q HN 0.791 nan 8.270 nan 0.000 0.497 49 Q N -0.144 119.664 119.800 0.013 0.000 2.364 49 Q HA 0.296 4.636 4.340 0.000 0.000 0.209 49 Q C 2.357 178.370 176.000 0.021 0.000 0.977 49 Q CA 1.999 57.809 55.803 0.012 0.000 0.885 49 Q CB -0.853 27.887 28.738 0.003 0.000 0.941 49 Q HN 1.103 nan 8.270 nan 0.000 0.464 50 A N 0.627 123.461 122.820 0.023 0.000 1.825 50 A HA -0.109 4.211 4.320 0.000 0.000 0.214 50 A C 2.535 180.144 177.584 0.042 0.000 1.206 50 A CA 2.235 54.290 52.037 0.030 0.000 0.609 50 A CB -1.047 17.968 19.000 0.024 0.000 0.851 50 A HN 0.541 nan 8.150 nan 0.000 0.445 51 T N 0.930 115.506 114.554 0.038 0.000 2.680 51 T HA -0.235 4.115 4.350 0.000 0.000 0.268 51 T C 2.075 176.817 174.700 0.069 0.000 1.033 51 T CA 2.110 64.236 62.100 0.044 0.000 1.152 51 T CB -0.683 68.205 68.868 0.033 0.000 0.859 51 T HN 0.666 nan 8.240 nan 0.000 0.452 52 A N 1.198 124.063 122.820 0.075 0.000 1.908 52 A HA -0.112 4.208 4.320 0.000 0.000 0.218 52 A C 2.677 180.370 177.584 0.183 0.000 1.181 52 A CA 2.508 54.619 52.037 0.124 0.000 0.627 52 A CB -1.400 17.642 19.000 0.069 0.000 0.818 52 A HN 0.641 nan 8.150 nan 0.000 0.445 53 Q N -0.079 119.791 119.800 0.117 0.000 2.016 53 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 53 Q C 2.122 178.218 176.000 0.160 0.000 0.978 53 Q CA 1.930 57.816 55.803 0.139 0.000 0.833 53 Q CB -0.764 28.024 28.738 0.084 0.000 0.895 53 Q HN 0.809 nan 8.270 nan 0.000 0.427 54 K N 0.003 120.467 120.400 0.108 0.000 2.034 54 K HA -0.176 4.144 4.320 0.000 0.000 0.214 54 K C 2.367 179.024 176.600 0.095 0.000 1.051 54 K CA 2.356 58.696 56.287 0.088 0.000 0.931 54 K CB -1.100 31.435 32.500 0.058 0.000 0.715 54 K HN 0.576 nan 8.250 nan 0.000 0.446 55 I N -0.003 120.621 120.570 0.090 0.000 2.361 55 I HA -0.219 3.951 4.170 0.000 0.000 0.251 55 I C 2.199 178.318 176.117 0.003 0.000 1.133 55 I CA 1.614 62.936 61.300 0.037 0.000 1.413 55 I CB -1.291 36.714 38.000 0.009 0.000 1.073 55 I HN 0.166 nan 8.210 nan 0.000 0.424 56 Y N 0.735 121.047 120.300 0.020 0.000 2.206 56 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 56 Y C 2.621 178.580 175.900 0.099 0.000 1.123 56 Y CA 1.710 59.815 58.100 0.008 0.000 1.142 56 Y CB -0.143 38.355 38.460 0.064 0.000 1.006 56 Y HN 0.378 nan 8.280 nan 0.000 0.518 57 D N 0.238 120.833 120.400 0.325 0.000 2.106 57 D HA -0.197 4.443 4.640 0.000 0.000 0.191 57 D C 1.598 178.014 176.300 0.193 0.000 0.997 57 D CA 1.780 55.963 54.000 0.306 0.000 0.834 57 D CB -0.502 40.415 40.800 0.194 0.000 0.956 57 D HN 0.331 nan 8.370 nan 0.000 0.448 58 D N -0.320 120.147 120.400 0.111 0.000 2.104 58 D HA -0.192 4.448 4.640 0.000 0.000 0.194 58 D C 1.977 178.291 176.300 0.022 0.000 0.994 58 D CA 0.701 54.735 54.000 0.056 0.000 0.830 58 D CB -0.713 40.108 40.800 0.035 0.000 0.959 58 D HN 0.304 nan 8.370 nan 0.000 0.452 59 Y N 0.956 121.166 120.300 -0.149 0.000 2.081 59 Y HA -0.372 4.178 4.550 0.000 0.000 0.280 59 Y C 2.134 177.921 175.900 -0.187 0.000 1.163 59 Y CA 1.606 59.548 58.100 -0.263 0.000 1.135 59 Y CB -0.829 37.313 38.460 -0.529 0.000 0.970 59 Y HN -0.051 nan 8.280 nan 0.000 0.498 60 Y N 0.555 120.754 120.300 -0.168 0.000 2.097 60 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 60 Y C 2.800 178.590 175.900 -0.184 0.000 1.152 60 Y CA 2.156 60.118 58.100 -0.229 0.000 1.136 60 Y CB -1.328 37.127 38.460 -0.008 0.000 0.975 60 Y HN 0.138 nan 8.280 nan 0.000 0.498 61 T N -0.217 114.382 114.554 0.076 0.000 2.720 61 T HA -0.237 4.113 4.350 0.000 0.000 0.268 61 T C 1.409 176.090 174.700 -0.031 0.000 1.037 61 T CA 1.596 63.711 62.100 0.026 0.000 1.144 61 T CB -0.423 68.467 68.868 0.036 0.000 0.864 61 T HN 0.405 nan 8.240 nan 0.000 0.444 62 Q N 0.226 119.987 119.800 -0.066 0.000 2.387 62 Q HA 0.139 4.479 4.340 0.000 0.000 0.211 62 Q C 1.236 177.161 176.000 -0.125 0.000 0.952 62 Q CA 0.500 56.258 55.803 -0.076 0.000 0.957 62 Q CB 0.114 28.815 28.738 -0.062 0.000 1.002 62 Q HN 0.327 nan 8.270 nan 0.000 0.502 63 T N -1.987 112.471 114.554 -0.159 0.000 3.074 63 T HA -0.043 4.307 4.350 0.000 0.000 0.258 63 T C 1.726 176.362 174.700 -0.107 0.000 0.891 63 T CA 0.544 62.526 62.100 -0.197 0.000 0.867 63 T CB 0.216 68.802 68.868 -0.471 0.000 1.261 63 T HN 0.397 nan 8.240 nan 0.000 0.537 64 S N 2.575 118.238 115.700 -0.061 0.000 2.369 64 S HA -0.191 4.279 4.470 0.000 0.000 0.225 64 S C 2.337 176.923 174.600 -0.022 0.000 1.043 64 S CA 1.637 59.822 58.200 -0.026 0.000 1.074 64 S CB -0.881 62.312 63.200 -0.012 0.000 0.962 64 S HN 0.494 nan 8.310 nan 0.000 0.433 65 A N 1.957 124.763 122.820 -0.023 0.000 1.908 65 A HA 0.060 4.380 4.320 0.000 0.000 0.218 65 A C 2.458 180.032 177.584 -0.016 0.000 1.181 65 A CA 1.637 53.666 52.037 -0.015 0.000 0.627 65 A CB -0.925 18.067 19.000 -0.013 0.000 0.818 65 A HN 0.585 nan 8.150 nan 0.000 0.445 66 L N -1.032 120.174 121.223 -0.028 0.000 1.976 66 L HA -0.236 4.104 4.340 0.000 0.000 0.209 66 L C 3.133 179.992 176.870 -0.019 0.000 1.071 66 L CA 1.861 56.686 54.840 -0.026 0.000 0.746 66 L CB -0.665 41.372 42.059 -0.036 0.000 0.890 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 R N -0.668 119.820 120.500 -0.021 0.000 2.113 67 R HA -0.268 4.072 4.340 0.000 0.000 0.244 67 R C 2.002 178.300 176.300 -0.004 0.000 1.142 67 R CA 1.828 57.925 56.100 -0.005 0.000 0.953 67 R CB -1.259 29.049 30.300 0.013 0.000 0.860 67 R HN 0.575 nan 8.270 nan 0.000 0.438 68 Q N -0.058 119.743 119.800 0.001 0.000 2.084 68 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 68 Q C 2.364 178.372 176.000 0.014 0.000 0.978 68 Q CA 2.168 57.978 55.803 0.012 0.000 0.844 68 Q CB -0.185 28.562 28.738 0.016 0.000 0.898 68 Q HN 0.414 nan 8.270 nan 0.000 0.426 69 Q N 0.156 119.960 119.800 0.006 0.000 2.224 69 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 69 Q C 1.751 177.751 176.000 0.001 0.000 0.970 69 Q CA 0.952 56.760 55.803 0.009 0.000 0.865 69 Q CB -0.184 28.556 28.738 0.004 0.000 0.922 69 Q HN 0.427 nan 8.270 nan 0.000 0.445 70 L N -0.577 120.637 121.223 -0.014 0.000 2.131 70 L HA 0.082 4.422 4.340 0.000 0.000 0.206 70 L C 1.843 178.678 176.870 -0.058 0.000 1.087 70 L CA 1.349 56.170 54.840 -0.032 0.000 0.767 70 L CB -0.377 41.662 42.059 -0.033 0.000 0.917 70 L HN 0.318 nan 8.230 nan 0.000 0.441 71 I N -1.229 119.303 120.570 -0.064 0.000 2.179 71 I HA -0.317 3.853 4.170 0.000 0.000 0.242 71 I C 2.651 178.705 176.117 -0.104 0.000 1.088 71 I CA 1.563 62.777 61.300 -0.144 0.000 1.357 71 I CB -0.434 37.517 38.000 -0.081 0.000 1.051 71 I HN 0.307 nan 8.210 nan 0.000 0.409 72 S N 0.472 116.196 115.700 0.039 0.000 2.356 72 S HA -0.183 4.287 4.470 0.000 0.000 0.223 72 S C 2.130 176.793 174.600 0.105 0.000 1.032 72 S CA 1.345 59.626 58.200 0.134 0.000 1.005 72 S CB -0.060 63.201 63.200 0.101 0.000 0.867 72 S HN 0.215 nan 8.310 nan 0.000 0.449 73 K N 1.036 121.464 120.400 0.046 0.000 2.097 73 K HA -0.035 4.285 4.320 0.000 0.000 0.206 73 K C 2.315 178.952 176.600 0.062 0.000 1.049 73 K CA 0.935 57.251 56.287 0.049 0.000 0.933 73 K CB -0.475 32.034 32.500 0.015 0.000 0.717 73 K HN 0.391 nan 8.250 nan 0.000 0.442 74 R N -0.215 120.278 120.500 -0.011 0.000 2.073 74 R HA -0.157 4.183 4.340 0.000 0.000 0.234 74 R C 2.189 178.537 176.300 0.081 0.000 1.134 74 R CA 1.381 57.474 56.100 -0.013 0.000 0.952 74 R CB -0.216 29.996 30.300 -0.147 0.000 0.850 74 R HN 0.117 nan 8.270 nan 0.000 0.433 75 Y N 0.792 121.140 120.300 0.079 0.000 2.128 75 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 75 Y C 2.333 178.275 175.900 0.070 0.000 1.154 75 Y CA 1.748 59.886 58.100 0.065 0.000 1.149 75 Y CB -0.629 37.855 38.460 0.041 0.000 0.976 75 Y HN 0.261 nan 8.280 nan 0.000 0.505 76 E N -0.998 119.343 120.200 0.235 0.000 2.153 76 E HA -0.287 4.063 4.350 0.000 0.000 0.194 76 E C 2.041 178.739 176.600 0.163 0.000 0.988 76 E CA 1.157 57.652 56.400 0.158 0.000 0.811 76 E CB -0.390 29.384 29.700 0.123 0.000 0.746 76 E HN 0.567 nan 8.360 nan 0.000 0.466 77 Y N 1.440 121.771 120.300 0.052 0.000 2.145 77 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 77 Y C 1.633 177.557 175.900 0.039 0.000 1.145 77 Y CA 2.362 60.481 58.100 0.033 0.000 1.148 77 Y CB -0.391 38.079 38.460 0.015 0.000 0.981 77 Y HN 0.084 nan 8.280 nan 0.000 0.507 78 N N 0.089 118.836 118.700 0.079 0.000 2.166 78 N HA -0.159 4.581 4.740 0.000 0.000 0.186 78 N C 1.999 177.492 175.510 -0.029 0.000 1.019 78 N CA 1.149 54.186 53.050 -0.022 0.000 0.856 78 N CB -0.387 38.154 38.487 0.090 0.000 0.993 78 N HN 0.468 nan 8.380 nan 0.000 0.426 79 A N 0.932 123.769 122.820 0.027 0.000 1.940 79 A HA -0.121 4.199 4.320 0.000 0.000 0.219 79 A C 2.087 179.655 177.584 -0.027 0.000 1.176 79 A CA 1.161 53.203 52.037 0.009 0.000 0.631 79 A CB -0.666 18.352 19.000 0.030 0.000 0.814 79 A HN 0.214 nan 8.150 nan 0.000 0.446 80 L N -1.076 120.118 121.223 -0.049 0.000 2.131 80 L HA -0.054 4.286 4.340 0.000 0.000 0.206 80 L C 2.406 179.207 176.870 -0.114 0.000 1.087 80 L CA 0.637 55.437 54.840 -0.067 0.000 0.767 80 L CB -0.366 41.661 42.059 -0.053 0.000 0.917 80 L HN 0.344 nan 8.230 nan 0.000 0.441 81 L N -0.414 120.689 121.223 -0.201 0.000 2.201 81 L HA -0.130 4.210 4.340 0.000 0.000 0.212 81 L C 2.376 179.181 176.870 -0.109 0.000 1.105 81 L CA 1.531 56.250 54.840 -0.201 0.000 0.775 81 L CB -0.613 41.261 42.059 -0.309 0.000 0.913 81 L HN 0.413 nan 8.230 nan 0.000 0.440 82 T N -3.032 111.473 114.554 -0.082 0.000 3.107 82 T HA 0.356 4.706 4.350 0.000 0.000 0.249 82 T C 0.821 175.499 174.700 -0.035 0.000 1.096 82 T CA 0.085 62.157 62.100 -0.048 0.000 1.012 82 T CB -0.112 68.737 68.868 -0.032 0.000 0.977 82 T HN 0.176 nan 8.240 nan 0.000 0.527 83 A N 1.929 124.725 122.820 -0.039 0.000 2.429 83 A HA 0.499 4.819 4.320 0.000 0.000 0.242 83 A C 1.937 179.506 177.584 -0.024 0.000 1.088 83 A CA 0.129 52.150 52.037 -0.027 0.000 0.784 83 A CB 0.140 19.125 19.000 -0.025 0.000 1.038 83 A HN 0.533 nan 8.150 nan 0.000 0.501 84 S N 0.047 115.736 115.700 -0.017 0.000 2.382 84 S HA -0.039 4.431 4.470 0.000 0.000 0.228 84 S C 0.764 175.355 174.600 -0.015 0.000 1.027 84 S CA 1.094 59.285 58.200 -0.015 0.000 0.991 84 S CB -0.593 62.601 63.200 -0.011 0.000 0.823 84 S HN 1.838 nan 8.310 nan 0.000 0.469 85 S N 2.014 117.705 115.700 -0.015 0.000 2.733 85 S HA 0.624 5.094 4.470 0.000 0.000 0.294 85 S C -3.058 171.531 174.600 -0.018 0.000 1.149 85 S CA -1.476 56.715 58.200 -0.015 0.000 1.034 85 S CB 1.508 64.702 63.200 -0.010 0.000 1.015 85 S HN 0.260 nan 8.310 nan 0.000 0.486 86 P HA 0.243 nan 4.420 nan 0.000 0.271 86 P C -1.043 176.247 177.300 -0.016 0.000 1.216 86 P CA 0.069 63.152 63.100 -0.027 0.000 0.771 86 P CB 0.553 32.232 31.700 -0.035 0.000 0.864 87 D N 2.018 122.410 120.400 -0.014 0.000 2.479 87 D HA 0.079 4.719 4.640 0.000 0.000 0.218 87 D C 0.793 177.095 176.300 0.002 0.000 1.131 87 D CA -0.332 53.666 54.000 -0.003 0.000 0.916 87 D CB 0.133 40.933 40.800 0.000 0.000 1.022 87 D HN 0.118 nan 8.370 nan 0.000 0.515 88 T N 1.779 116.335 114.554 0.004 0.000 2.822 88 T HA -0.149 4.201 4.350 0.000 0.000 0.270 88 T C 1.754 176.468 174.700 0.023 0.000 1.064 88 T CA 1.458 63.566 62.100 0.013 0.000 1.131 88 T CB 0.067 68.942 68.868 0.012 0.000 0.858 88 T HN 0.524 nan 8.240 nan 0.000 0.483 89 A N 1.978 124.809 122.820 0.019 0.000 1.832 89 A HA -0.084 4.236 4.320 0.000 0.000 0.214 89 A C 2.266 179.868 177.584 0.029 0.000 1.200 89 A CA 1.497 53.547 52.037 0.022 0.000 0.610 89 A CB -0.518 18.492 19.000 0.016 0.000 0.842 89 A HN 0.415 nan 8.150 nan 0.000 0.444 90 K N -0.460 119.956 120.400 0.026 0.000 2.113 90 K HA -0.144 4.176 4.320 0.000 0.000 0.208 90 K C 1.801 178.433 176.600 0.054 0.000 1.047 90 K CA 1.698 58.005 56.287 0.033 0.000 0.928 90 K CB -0.444 32.071 32.500 0.025 0.000 0.716 90 K HN 0.559 nan 8.250 nan 0.000 0.446 91 I N 1.034 121.636 120.570 0.053 0.000 2.226 91 I HA -0.303 3.867 4.170 0.000 0.000 0.245 91 I C 1.651 177.854 176.117 0.144 0.000 1.100 91 I CA 1.425 62.783 61.300 0.096 0.000 1.374 91 I CB -0.348 37.685 38.000 0.055 0.000 1.057 91 I HN 0.260 nan 8.210 nan 0.000 0.413 92 N N 0.671 119.426 118.700 0.092 0.000 2.142 92 N HA -0.122 4.618 4.740 0.000 0.000 0.186 92 N C 1.990 177.535 175.510 0.059 0.000 1.023 92 N CA 1.151 54.247 53.050 0.077 0.000 0.852 92 N CB -0.179 38.338 38.487 0.050 0.000 0.998 92 N HN 0.308 nan 8.380 nan 0.000 0.424 93 A N 0.674 123.525 122.820 0.051 0.000 1.908 93 A HA -0.125 4.195 4.320 0.000 0.000 0.218 93 A C 2.334 179.943 177.584 0.042 0.000 1.181 93 A CA 1.309 53.369 52.037 0.038 0.000 0.627 93 A CB -0.831 18.189 19.000 0.034 0.000 0.818 93 A HN 0.117 nan 8.150 nan 0.000 0.445 94 V N -0.266 119.690 119.914 0.071 0.000 2.427 94 V HA -0.208 3.912 4.120 0.000 0.000 0.248 94 V C 3.023 179.136 176.094 0.032 0.000 1.051 94 V CA 1.759 64.105 62.300 0.077 0.000 1.048 94 V CB -1.200 30.708 31.823 0.142 0.000 0.666 94 V HN 0.619 nan 8.190 nan 0.000 0.456 95 A N -0.301 122.542 122.820 0.038 0.000 1.933 95 A HA -0.248 4.072 4.320 0.000 0.000 0.218 95 A C 2.307 179.853 177.584 -0.064 0.000 1.175 95 A CA 1.978 53.966 52.037 -0.081 0.000 0.628 95 A CB -0.404 18.572 19.000 -0.039 0.000 0.814 95 A HN 0.542 nan 8.150 nan 0.000 0.444 96 K N -0.537 119.851 120.400 -0.019 0.000 2.057 96 K HA -0.125 4.195 4.320 0.000 0.000 0.206 96 K C 2.010 178.596 176.600 -0.023 0.000 1.050 96 K CA 1.478 57.754 56.287 -0.019 0.000 0.935 96 K CB -0.158 32.340 32.500 -0.004 0.000 0.715 96 K HN 0.607 nan 8.250 nan 0.000 0.439 97 E N 0.512 120.704 120.200 -0.015 0.000 2.085 97 E HA -0.192 4.158 4.350 0.000 0.000 0.194 97 E C 2.018 178.598 176.600 -0.032 0.000 0.994 97 E CA 1.367 57.759 56.400 -0.014 0.000 0.801 97 E CB -0.020 29.680 29.700 0.001 0.000 0.743 97 E HN 0.273 nan 8.360 nan 0.000 0.453 98 M N 0.225 119.790 119.600 -0.057 0.000 2.159 98 M HA -0.180 4.300 4.480 0.000 0.000 0.263 98 M C 2.350 178.603 176.300 -0.078 0.000 1.063 98 M CA 1.250 56.498 55.300 -0.086 0.000 1.110 98 M CB -0.151 32.351 32.600 -0.164 0.000 1.374 98 M HN 0.098 nan 8.290 nan 0.000 0.411 99 E N 0.312 120.469 120.200 -0.072 0.000 2.077 99 E HA -0.179 4.171 4.350 0.000 0.000 0.193 99 E C 1.887 178.465 176.600 -0.038 0.000 0.989 99 E CA 1.859 58.225 56.400 -0.056 0.000 0.800 99 E CB 0.160 29.831 29.700 -0.049 0.000 0.746 99 E HN 0.534 nan 8.360 nan 0.000 0.452 100 S N 0.773 116.455 115.700 -0.030 0.000 2.371 100 S HA -0.118 4.352 4.470 0.000 0.000 0.224 100 S C 2.138 176.726 174.600 -0.021 0.000 1.029 100 S CA 0.682 58.869 58.200 -0.021 0.000 0.978 100 S CB -0.540 62.651 63.200 -0.016 0.000 0.833 100 S HN 0.223 nan 8.310 nan 0.000 0.466 101 L N 1.754 122.963 121.223 -0.023 0.000 1.989 101 L HA -0.086 4.254 4.340 0.000 0.000 0.211 101 L C 2.995 179.853 176.870 -0.020 0.000 1.071 101 L CA 1.495 56.323 54.840 -0.021 0.000 0.749 101 L CB -1.333 40.711 42.059 -0.024 0.000 0.890 101 L HN 0.517 nan 8.230 nan 0.000 0.431 102 G N -1.251 107.532 108.800 -0.028 0.000 2.418 102 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 102 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 102 G C 1.698 176.589 174.900 -0.015 0.000 1.158 102 G CA 1.146 46.232 45.100 -0.023 0.000 0.771 102 G HN 0.459 nan 8.290 nan 0.000 0.545 103 Q N 0.724 120.513 119.800 -0.018 0.000 2.124 103 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 103 Q C 2.414 178.409 176.000 -0.008 0.000 0.977 103 Q CA 1.891 57.686 55.803 -0.014 0.000 0.850 103 Q CB -0.600 28.128 28.738 -0.016 0.000 0.901 103 Q HN 0.623 nan 8.270 nan 0.000 0.429 104 K N -0.049 120.346 120.400 -0.008 0.000 2.057 104 K HA 0.062 4.382 4.320 0.000 0.000 0.206 104 K C 2.242 178.844 176.600 0.003 0.000 1.050 104 K CA 1.169 57.453 56.287 -0.006 0.000 0.935 104 K CB -0.241 32.254 32.500 -0.010 0.000 0.715 104 K HN 0.431 nan 8.250 nan 0.000 0.439 105 L N 1.536 122.763 121.223 0.007 0.000 2.017 105 L HA -0.220 4.120 4.340 0.000 0.000 0.208 105 L C 1.639 178.540 176.870 0.052 0.000 1.073 105 L CA 1.548 56.406 54.840 0.030 0.000 0.745 105 L CB -0.255 41.821 42.059 0.028 0.000 0.894 105 L HN 0.204 nan 8.230 nan 0.000 0.432 106 D N -0.357 120.057 120.400 0.023 0.000 2.178 106 D HA -0.235 4.405 4.640 0.000 0.000 0.201 106 D C 1.951 178.253 176.300 0.002 0.000 0.980 106 D CA 1.029 55.035 54.000 0.011 0.000 0.842 106 D CB 0.028 40.825 40.800 -0.005 0.000 0.948 106 D HN 0.439 nan 8.370 nan 0.000 0.472 107 E N 0.178 120.381 120.200 0.004 0.000 2.058 107 E HA -0.198 4.152 4.350 0.000 0.000 0.194 107 E C 1.969 178.571 176.600 0.004 0.000 0.997 107 E CA 0.915 57.313 56.400 -0.003 0.000 0.801 107 E CB 0.244 29.942 29.700 -0.003 0.000 0.746 107 E HN 0.137 nan 8.360 nan 0.000 0.450 108 Q N -0.162 119.661 119.800 0.037 0.000 2.084 108 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 108 Q C 2.304 178.342 176.000 0.064 0.000 0.978 108 Q CA 1.165 57.018 55.803 0.083 0.000 0.844 108 Q CB -0.755 28.069 28.738 0.143 0.000 0.898 108 Q HN 0.079 nan 8.270 nan 0.000 0.426 109 R N 0.342 120.861 120.500 0.031 0.000 2.120 109 R HA -0.068 4.272 4.340 0.000 0.000 0.234 109 R C 2.343 178.526 176.300 -0.195 0.000 1.123 109 R CA 1.177 57.160 56.100 -0.194 0.000 0.975 109 R CB -1.017 29.207 30.300 -0.126 0.000 0.866 109 R HN 0.301 nan 8.270 nan 0.000 0.446 110 V N 0.453 120.305 119.914 -0.103 0.000 2.323 110 V HA -0.177 3.943 4.120 0.000 0.000 0.244 110 V C 2.663 178.698 176.094 -0.099 0.000 1.041 110 V CA 2.210 64.454 62.300 -0.092 0.000 1.025 110 V CB -0.667 31.123 31.823 -0.055 0.000 0.656 110 V HN 0.427 nan 8.190 nan 0.000 0.451 111 K N -0.378 119.976 120.400 -0.077 0.000 2.089 111 K HA -0.242 4.078 4.320 0.000 0.000 0.210 111 K C 2.361 178.894 176.600 -0.111 0.000 1.048 111 K CA 1.993 58.238 56.287 -0.069 0.000 0.926 111 K CB -0.623 31.854 32.500 -0.038 0.000 0.714 111 K HN 0.519 nan 8.250 nan 0.000 0.448 112 R N 0.533 120.921 120.500 -0.186 0.000 2.073 112 R HA -0.103 4.237 4.340 0.000 0.000 0.229 112 R C 1.632 177.768 176.300 -0.272 0.000 1.120 112 R CA 1.983 57.903 56.100 -0.300 0.000 0.967 112 R CB -0.566 29.384 30.300 -0.584 0.000 0.862 112 R HN 0.349 nan 8.270 nan 0.000 0.436 113 D N 0.427 120.683 120.400 -0.240 0.000 2.117 113 D HA -0.122 4.518 4.640 0.000 0.000 0.197 113 D C 2.001 178.241 176.300 -0.101 0.000 0.987 113 D CA 1.123 55.029 54.000 -0.158 0.000 0.829 113 D CB -0.122 40.602 40.800 -0.126 0.000 0.961 113 D HN 0.062 nan 8.370 nan 0.000 0.460 114 V N 1.585 121.445 119.914 -0.090 0.000 2.343 114 V HA -0.261 3.859 4.120 0.000 0.000 0.247 114 V C 2.548 178.609 176.094 -0.054 0.000 1.051 114 V CA 1.799 64.063 62.300 -0.060 0.000 1.036 114 V CB -0.769 31.024 31.823 -0.051 0.000 0.654 114 V HN 0.176 nan 8.190 nan 0.000 0.451 115 A N -0.338 122.441 122.820 -0.068 0.000 1.851 115 A HA -0.260 4.060 4.320 0.000 0.000 0.216 115 A C 2.253 179.814 177.584 -0.039 0.000 1.195 115 A CA 2.274 54.280 52.037 -0.052 0.000 0.622 115 A CB -0.553 18.408 19.000 -0.065 0.000 0.831 115 A HN 0.406 nan 8.150 nan 0.000 0.444 116 M N -0.462 119.109 119.600 -0.048 0.000 2.089 116 M HA -0.253 4.227 4.480 0.000 0.000 0.257 116 M C 2.534 178.828 176.300 -0.010 0.000 1.071 116 M CA 1.889 57.181 55.300 -0.014 0.000 1.096 116 M CB -1.407 31.190 32.600 -0.004 0.000 1.330 116 M HN 0.532 nan 8.290 nan 0.000 0.403 117 A N -0.361 122.446 122.820 -0.021 0.000 1.908 117 A HA -0.211 4.109 4.320 0.000 0.000 0.218 117 A C 2.027 179.604 177.584 -0.012 0.000 1.181 117 A CA 1.690 53.718 52.037 -0.015 0.000 0.627 117 A CB -0.731 18.257 19.000 -0.021 0.000 0.818 117 A HN 0.632 nan 8.150 nan 0.000 0.445 118 Q N -1.078 118.713 119.800 -0.014 0.000 2.378 118 Q HA 0.143 4.483 4.340 0.000 0.000 0.205 118 Q C 1.953 177.950 176.000 -0.005 0.000 0.954 118 Q CA 0.720 56.517 55.803 -0.010 0.000 0.901 118 Q CB -0.191 28.540 28.738 -0.013 0.000 0.981 118 Q HN 0.673 nan 8.270 nan 0.000 0.483 119 A N -0.097 122.722 122.820 -0.003 0.000 2.238 119 A HA 0.236 4.556 4.320 0.000 0.000 0.208 119 A C 1.561 179.147 177.584 0.005 0.000 1.177 119 A CA 0.743 52.782 52.037 0.003 0.000 0.804 119 A CB -0.466 18.539 19.000 0.010 0.000 0.823 119 A HN 0.434 nan 8.150 nan 0.000 0.482 120 G N -0.769 108.032 108.800 0.002 0.000 2.168 120 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 120 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 120 G C 0.175 175.078 174.900 0.005 0.000 0.977 120 G CA 0.473 45.574 45.100 0.002 0.000 0.659 120 G HN 0.511 nan 8.290 nan 0.000 0.533 121 I N 1.956 122.532 120.570 0.010 0.000 2.416 121 I HA 0.232 4.402 4.170 0.000 0.000 0.288 121 I C -0.901 175.224 176.117 0.014 0.000 1.051 121 I CA -1.851 59.458 61.300 0.015 0.000 1.375 121 I CB 0.802 38.818 38.000 0.027 0.000 1.407 121 I HN -0.052 nan 8.210 nan 0.000 0.516 122 P HA 0.000 nan 4.420 nan 0.000 0.000 122 P CA 0.000 63.105 63.100 0.008 0.000 0.000 122 P CB 0.000 31.702 31.700 0.004 0.000 0.000