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 3cce_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 0.000 174.896 174.900 -0.006 0.000 0.000 66 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 67 V N 4.083 123.992 119.914 -0.008 0.000 2.572 67 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 67 V C -0.680 175.407 176.094 -0.012 0.000 1.039 67 V CA -0.921 61.371 62.300 -0.015 0.000 1.055 67 V CB 0.837 32.645 31.823 -0.024 0.000 0.969 67 V HN 0.718 nan 8.190 nan 0.000 0.482 68 P HA 0.243 nan 4.420 nan 0.000 0.271 68 P C -2.521 174.774 177.300 -0.008 0.000 1.244 68 P CA -1.005 62.090 63.100 -0.008 0.000 0.793 68 P CB -0.213 31.482 31.700 -0.008 0.000 0.984 69 P HA 0.036 nan 4.420 nan 0.000 0.274 69 P C 0.752 178.050 177.300 -0.003 0.000 1.260 69 P CA -0.039 63.060 63.100 -0.002 0.000 0.793 69 P CB 0.255 31.956 31.700 0.001 0.000 1.048 70 T N 0.480 115.034 114.554 -0.001 0.000 2.737 70 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 70 T C 1.944 176.645 174.700 0.003 0.000 1.038 70 T CA 1.926 64.025 62.100 -0.001 0.000 1.144 70 T CB -0.885 67.983 68.868 0.001 0.000 0.866 70 T HN 0.513 nan 8.240 nan 0.000 0.434 71 A N 1.663 124.487 122.820 0.005 0.000 1.948 71 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 71 A C 2.199 179.790 177.584 0.012 0.000 1.177 71 A CA 1.906 53.948 52.037 0.009 0.000 0.636 71 A CB -0.566 18.441 19.000 0.010 0.000 0.815 71 A HN 0.601 nan 8.150 nan 0.000 0.449 72 E N -0.391 119.814 120.200 0.008 0.000 2.028 72 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 72 E C 1.886 178.490 176.600 0.007 0.000 0.984 72 E CA 0.890 57.295 56.400 0.009 0.000 0.800 72 E CB -0.289 29.414 29.700 0.004 0.000 0.758 72 E HN 0.599 nan 8.360 nan 0.000 0.448 73 L N 1.085 122.309 121.223 0.001 0.000 2.351 73 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 73 L C 2.218 179.090 176.870 0.004 0.000 1.127 73 L CA 0.687 55.526 54.840 -0.002 0.000 0.786 73 L CB -0.345 41.708 42.059 -0.010 0.000 0.914 73 L HN 0.214 nan 8.230 nan 0.000 0.443 74 I N -0.328 120.248 120.570 0.011 0.000 2.206 74 I HA -0.243 3.927 4.170 -0.000 0.000 0.239 74 I C 2.315 178.453 176.117 0.036 0.000 1.078 74 I CA 1.131 62.442 61.300 0.019 0.000 1.367 74 I CB -0.235 37.776 38.000 0.018 0.000 1.078 74 I HN 0.125 nan 8.210 nan 0.000 0.413 75 K N 0.831 121.257 120.400 0.042 0.000 2.286 75 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 75 K C 1.498 178.120 176.600 0.037 0.000 1.045 75 K CA 1.288 57.610 56.287 0.060 0.000 0.935 75 K CB -0.233 32.299 32.500 0.052 0.000 0.737 75 K HN 0.365 nan 8.250 nan 0.000 0.460 76 D N 1.191 121.603 120.400 0.020 0.000 2.084 76 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 76 D C 1.369 177.670 176.300 0.002 0.000 0.985 76 D CA 1.310 55.313 54.000 0.005 0.000 0.826 76 D CB 0.047 40.847 40.800 -0.000 0.000 0.978 76 D HN 0.344 nan 8.370 nan 0.000 0.456 77 E N -0.005 120.201 120.200 0.010 0.000 2.474 77 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 77 E C 1.609 178.226 176.600 0.027 0.000 1.039 77 E CA -0.014 56.391 56.400 0.008 0.000 0.881 77 E CB 0.564 30.267 29.700 0.005 0.000 0.970 77 E HN 0.119 nan 8.360 nan 0.000 0.486 78 A N 0.498 123.352 122.820 0.058 0.000 1.911 78 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 78 A C 1.966 179.627 177.584 0.128 0.000 1.189 78 A CA 1.109 53.230 52.037 0.139 0.000 0.639 78 A CB -0.271 18.846 19.000 0.194 0.000 0.839 78 A HN 0.318 nan 8.150 nan 0.000 0.449 79 G N -2.889 105.913 108.800 0.004 0.000 2.176 79 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 79 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 79 G C 0.007 174.644 174.900 -0.438 0.000 0.986 79 G CA 0.265 45.228 45.100 -0.228 0.000 0.643 79 G HN 0.411 nan 8.290 nan 0.000 0.522 80 F N -0.511 119.435 119.950 -0.006 0.000 2.618 80 F HA 0.770 5.297 4.527 -0.000 0.000 0.332 80 F C 1.082 176.881 175.800 -0.002 0.000 1.061 80 F CA -0.835 57.164 58.000 -0.002 0.000 0.974 80 F CB 1.480 40.480 39.000 -0.001 0.000 1.310 80 F HN -0.044 nan 8.300 nan 0.000 0.491 81 E N -0.568 119.755 120.200 0.206 0.000 2.625 81 E HA 0.174 4.524 4.350 -0.000 0.000 0.185 81 E C -0.212 176.445 176.600 0.095 0.000 1.085 81 E CA 0.204 56.670 56.400 0.110 0.000 1.137 81 E CB -0.400 29.341 29.700 0.068 0.000 1.687 81 E HN 0.450 nan 8.360 nan 0.000 0.512 82 T N 1.376 115.982 114.554 0.086 0.000 2.926 82 T HA 0.349 4.699 4.350 -0.000 0.000 0.307 82 T C 0.863 175.590 174.700 0.044 0.000 1.059 82 T CA 0.162 62.296 62.100 0.056 0.000 1.122 82 T CB 1.100 69.997 68.868 0.049 0.000 0.972 82 T HN 0.311 nan 8.240 nan 0.000 0.545 83 G N 1.727 110.541 108.800 0.024 0.000 2.961 83 G HA2 0.431 4.391 3.960 -0.000 0.000 0.150 83 G HA3 0.431 4.391 3.960 -0.000 0.000 0.150 83 G C 0.084 174.981 174.900 -0.005 0.000 1.864 83 G CA 0.319 45.422 45.100 0.005 0.000 0.992 83 G HN 1.023 nan 8.290 nan 0.000 0.458 84 S N -3.243 112.456 115.700 -0.002 0.000 2.588 84 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 84 S C 0.827 175.427 174.600 0.000 0.000 1.157 84 S CA 0.321 58.520 58.200 -0.003 0.000 0.824 84 S CB 1.271 64.467 63.200 -0.007 0.000 1.126 84 S HN 1.017 nan 8.310 nan 0.000 0.464 85 G N -0.136 108.663 108.800 -0.002 0.000 2.421 85 G HA2 0.190 4.150 3.960 -0.000 0.000 0.217 85 G HA3 0.190 4.150 3.960 -0.000 0.000 0.217 85 G C 0.063 174.959 174.900 -0.006 0.000 1.143 85 G CA 0.343 45.441 45.100 -0.003 0.000 0.784 85 G HN 0.760 nan 8.290 nan 0.000 0.541 86 E N 1.069 121.263 120.200 -0.010 0.000 2.316 86 E HA 0.223 4.573 4.350 -0.000 0.000 0.254 86 E C -2.748 173.845 176.600 -0.012 0.000 0.902 86 E CA -2.056 54.335 56.400 -0.015 0.000 0.801 86 E CB 2.816 32.500 29.700 -0.026 0.000 1.270 86 E HN 0.118 nan 8.360 nan 0.000 0.414 87 P HA -0.122 nan 4.420 nan 0.000 0.268 87 P C 0.378 177.690 177.300 0.019 0.000 1.205 87 P CA 0.518 63.633 63.100 0.024 0.000 0.771 87 P CB 1.626 33.341 31.700 0.024 0.000 0.858 88 Q N 0.502 120.351 119.800 0.082 0.000 2.905 88 Q HA -0.319 4.021 4.340 -0.000 0.000 0.188 88 Q C 1.223 177.053 176.000 -0.283 0.000 2.676 88 Q CA 2.293 58.126 55.803 0.051 0.000 0.553 88 Q CB -1.509 27.252 28.738 0.039 0.000 0.513 88 Q HN 0.600 nan 8.270 nan 0.000 0.638 89 E N 0.156 120.245 120.200 -0.184 0.000 2.072 89 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 89 E C -0.271 176.188 176.600 -0.235 0.000 0.982 89 E CA 1.040 57.306 56.400 -0.223 0.000 0.803 89 E CB 0.136 29.764 29.700 -0.120 0.000 0.755 89 E HN 0.332 nan 8.360 nan 0.000 0.453 90 D N 0.542 120.870 120.400 -0.120 0.000 2.485 90 D HA 0.148 4.788 4.640 -0.000 0.000 0.229 90 D C -0.885 175.457 176.300 0.070 0.000 1.101 90 D CA -0.132 53.838 54.000 -0.050 0.000 0.906 90 D CB 0.063 40.849 40.800 -0.024 0.000 1.019 90 D HN 0.029 nan 8.370 nan 0.000 0.516 91 F N 1.726 121.633 119.950 -0.070 0.000 2.502 91 F HA -0.024 4.503 4.527 -0.000 0.000 0.371 91 F C 1.532 177.239 175.800 -0.155 0.000 1.083 91 F CA -0.596 57.348 58.000 -0.095 0.000 1.174 91 F CB 0.899 39.856 39.000 -0.071 0.000 1.096 91 F HN 0.073 nan 8.300 nan 0.000 0.545 92 V N 3.972 123.856 119.914 -0.051 0.000 2.804 92 V HA 0.122 4.242 4.120 -0.000 0.000 0.218 92 V C 1.142 176.841 176.094 -0.658 0.000 1.159 92 V CA 0.691 62.780 62.300 -0.352 0.000 1.223 92 V CB -0.667 30.957 31.823 -0.332 0.000 0.917 92 V HN 0.770 nan 8.190 nan 0.000 0.510 93 A N -0.387 122.073 122.820 -0.600 0.000 2.599 93 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 93 A C -0.255 177.207 177.584 -0.203 0.000 1.641 93 A CA 0.142 51.917 52.037 -0.436 0.000 0.842 93 A CB 0.134 19.060 19.000 -0.123 0.000 1.599 93 A HN 0.596 nan 8.150 nan 0.000 0.585 94 D N -1.950 118.412 120.400 -0.062 0.000 2.654 94 D HA 0.549 5.189 4.640 -0.000 0.000 0.231 94 D C -2.038 174.239 176.300 -0.037 0.000 1.239 94 D CA -0.197 53.752 54.000 -0.084 0.000 0.790 94 D CB 1.521 42.293 40.800 -0.046 0.000 1.480 94 D HN 0.358 nan 8.370 nan 0.000 0.442 95 L N 1.734 122.921 121.223 -0.059 0.000 2.493 95 L HA 0.305 4.645 4.340 -0.000 0.000 0.265 95 L C 0.320 177.169 176.870 -0.035 0.000 0.954 95 L CA -0.542 54.277 54.840 -0.035 0.000 0.844 95 L CB 2.114 44.151 42.059 -0.036 0.000 1.302 95 L HN 0.463 nan 8.230 nan 0.000 0.405 96 S N 1.288 116.975 115.700 -0.020 0.000 2.713 96 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 96 S C 1.003 175.595 174.600 -0.014 0.000 1.168 96 S CA -0.702 57.487 58.200 -0.018 0.000 0.994 96 S CB 1.608 64.801 63.200 -0.011 0.000 1.054 96 S HN 0.284 nan 8.310 nan 0.000 0.555 97 V N 1.168 121.075 119.914 -0.011 0.000 2.307 97 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 97 V C 2.246 178.337 176.094 -0.004 0.000 1.045 97 V CA 2.073 64.369 62.300 -0.007 0.000 1.024 97 V CB -1.003 30.817 31.823 -0.004 0.000 0.651 97 V HN 0.855 nan 8.190 nan 0.000 0.449 98 D N -0.277 120.121 120.400 -0.003 0.000 2.218 98 D HA -0.204 4.436 4.640 -0.000 0.000 0.204 98 D C 2.264 178.562 176.300 -0.004 0.000 0.976 98 D CA 1.227 55.226 54.000 -0.002 0.000 0.853 98 D CB -0.055 40.744 40.800 -0.002 0.000 0.939 98 D HN 0.572 nan 8.370 nan 0.000 0.481 99 Q N 0.252 120.049 119.800 -0.005 0.000 2.079 99 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 99 Q C 2.418 178.414 176.000 -0.007 0.000 0.974 99 Q CA 0.812 56.611 55.803 -0.006 0.000 0.840 99 Q CB 0.183 28.918 28.738 -0.006 0.000 0.898 99 Q HN 0.159 nan 8.270 nan 0.000 0.430 100 V N 1.011 120.920 119.914 -0.007 0.000 2.719 100 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 100 V C 1.799 177.891 176.094 -0.003 0.000 1.065 100 V CA 1.349 63.645 62.300 -0.006 0.000 1.086 100 V CB -0.336 31.484 31.823 -0.005 0.000 0.700 100 V HN 0.254 nan 8.190 nan 0.000 0.467 101 K N -0.029 120.371 120.400 -0.001 0.000 2.211 101 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 101 K C 2.198 178.797 176.600 -0.001 0.000 1.050 101 K CA 1.137 57.426 56.287 0.004 0.000 0.945 101 K CB -0.080 32.423 32.500 0.006 0.000 0.732 101 K HN 0.563 nan 8.250 nan 0.000 0.451 102 Q N 0.383 120.179 119.800 -0.008 0.000 2.096 102 Q HA 0.022 4.362 4.340 -0.000 0.000 0.197 102 Q C 2.016 177.997 176.000 -0.032 0.000 0.964 102 Q CA 0.828 56.621 55.803 -0.016 0.000 0.838 102 Q CB 0.095 28.824 28.738 -0.014 0.000 0.906 102 Q HN 0.297 nan 8.270 nan 0.000 0.444 103 I N 0.764 121.317 120.570 -0.029 0.000 2.614 103 I HA -0.190 3.980 4.170 -0.000 0.000 0.258 103 I C 2.161 178.245 176.117 -0.055 0.000 1.189 103 I CA 0.597 61.873 61.300 -0.040 0.000 1.462 103 I CB -0.256 37.729 38.000 -0.025 0.000 1.092 103 I HN 0.133 nan 8.210 nan 0.000 0.442 104 A N 0.607 123.406 122.820 -0.034 0.000 2.014 104 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 104 A C 2.130 179.683 177.584 -0.053 0.000 1.163 104 A CA 1.054 53.080 52.037 -0.017 0.000 0.652 104 A CB -0.318 18.694 19.000 0.020 0.000 0.808 104 A HN 0.431 nan 8.150 nan 0.000 0.449 105 E N -0.346 119.807 120.200 -0.079 0.000 2.216 105 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 105 E C 2.010 178.386 176.600 -0.372 0.000 0.988 105 E CA 0.783 57.113 56.400 -0.116 0.000 0.834 105 E CB -0.053 29.625 29.700 -0.036 0.000 0.772 105 E HN 0.732 nan 8.360 nan 0.000 0.479 106 Q N 1.232 120.856 119.800 -0.294 0.000 1.879 106 Q HA 0.019 4.359 4.340 -0.000 0.000 0.214 106 Q C 0.451 176.216 176.000 -0.392 0.000 0.973 106 Q CA 0.550 56.180 55.803 -0.287 0.000 0.856 106 Q CB -0.105 28.548 28.738 -0.141 0.000 0.907 106 Q HN -0.014 nan 8.270 nan 0.000 0.436 107 K N 2.034 122.296 120.400 -0.230 0.000 2.161 107 K HA -0.079 4.241 4.320 -0.000 0.000 0.260 107 K C 0.312 176.854 176.600 -0.097 0.000 1.158 107 K CA 0.010 56.218 56.287 -0.133 0.000 1.172 107 K CB 0.115 32.581 32.500 -0.057 0.000 0.917 107 K HN 0.333 nan 8.250 nan 0.000 0.410 108 H N 1.621 120.683 119.070 -0.013 0.000 2.422 108 H HA 0.013 4.569 4.556 -0.000 0.000 0.303 108 H C -0.795 174.516 175.328 -0.028 0.000 1.033 108 H CA 0.181 56.216 56.048 -0.022 0.000 1.335 108 H CB -0.737 29.011 29.762 -0.024 0.000 1.458 108 H HN 0.475 nan 8.280 nan 0.000 0.556 109 P HA -0.039 nan 4.420 nan 0.000 0.222 109 P C 0.317 177.632 177.300 0.025 0.000 1.153 109 P CA 1.158 64.284 63.100 0.042 0.000 0.798 109 P CB 0.303 32.020 31.700 0.029 0.000 0.796 110 D N 0.074 120.490 120.400 0.026 0.000 2.144 110 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 110 D C 0.866 177.179 176.300 0.021 0.000 0.978 110 D CA 0.814 54.824 54.000 0.016 0.000 0.833 110 D CB -0.271 40.534 40.800 0.008 0.000 0.961 110 D HN 0.210 nan 8.370 nan 0.000 0.470 111 L N 0.806 122.049 121.223 0.034 0.000 2.325 111 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 111 L C 0.860 177.745 176.870 0.025 0.000 1.054 111 L CA -0.493 54.370 54.840 0.038 0.000 0.804 111 L CB 1.747 43.840 42.059 0.056 0.000 1.200 111 L HN -0.065 nan 8.230 nan 0.000 0.436 112 L N 0.788 122.029 121.223 0.029 0.000 2.529 112 L HA 0.050 4.390 4.340 -0.000 0.000 0.223 112 L C 1.327 178.225 176.870 0.045 0.000 1.113 112 L CA -0.018 54.833 54.840 0.019 0.000 0.861 112 L CB -0.052 42.035 42.059 0.046 0.000 1.012 112 L HN 0.767 nan 8.230 nan 0.000 0.461 113 S N -1.335 114.420 115.700 0.091 0.000 2.580 113 S HA 0.017 4.487 4.470 -0.000 0.000 0.266 113 S C 0.555 175.250 174.600 0.157 0.000 1.354 113 S CA -0.141 58.171 58.200 0.186 0.000 1.008 113 S CB 0.412 63.692 63.200 0.133 0.000 0.898 113 S HN 0.081 nan 8.310 nan 0.000 0.555 114 Y N 0.071 120.372 120.300 0.001 0.000 2.353 114 Y HA 0.292 4.842 4.550 -0.000 0.000 0.294 114 Y C 0.891 176.783 175.900 -0.013 0.000 1.135 114 Y CA -0.080 58.012 58.100 -0.012 0.000 1.176 114 Y CB -0.438 38.015 38.460 -0.011 0.000 1.124 114 Y HN 0.540 nan 8.280 nan 0.000 0.537 115 D N -0.557 119.949 120.400 0.177 0.000 2.388 115 D HA 0.251 4.891 4.640 -0.000 0.000 0.254 115 D C 1.167 177.516 176.300 0.082 0.000 1.111 115 D CA -0.223 53.835 54.000 0.097 0.000 0.993 115 D CB 1.082 41.925 40.800 0.072 0.000 1.118 115 D HN -0.061 nan 8.370 nan 0.000 0.502 116 L N 0.110 121.373 121.223 0.067 0.000 2.341 116 L HA -0.046 4.294 4.340 -0.000 0.000 0.214 116 L C 2.015 178.918 176.870 0.055 0.000 1.115 116 L CA 0.627 55.510 54.840 0.072 0.000 0.820 116 L CB -0.436 41.663 42.059 0.067 0.000 0.944 116 L HN 0.341 nan 8.230 nan 0.000 0.452 117 T N 0.003 114.585 114.554 0.047 0.000 2.595 117 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 117 T C 1.693 176.414 174.700 0.036 0.000 1.058 117 T CA 1.713 63.834 62.100 0.035 0.000 1.166 117 T CB -0.287 68.598 68.868 0.029 0.000 0.863 117 T HN 0.357 nan 8.240 nan 0.000 0.415 118 N N 1.590 120.317 118.700 0.044 0.000 2.244 118 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 118 N C 2.182 177.721 175.510 0.048 0.000 1.016 118 N CA 1.078 54.154 53.050 0.044 0.000 0.866 118 N CB -0.391 38.128 38.487 0.053 0.000 0.980 118 N HN 0.412 nan 8.380 nan 0.000 0.430 119 A N 1.338 124.192 122.820 0.058 0.000 1.978 119 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 119 A C 2.411 180.017 177.584 0.037 0.000 1.170 119 A CA 1.808 53.880 52.037 0.057 0.000 0.636 119 A CB -0.544 18.503 19.000 0.079 0.000 0.810 119 A HN 0.343 nan 8.150 nan 0.000 0.448 120 A N -0.031 122.808 122.820 0.032 0.000 1.897 120 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 120 A C 2.057 179.651 177.584 0.017 0.000 1.181 120 A CA 1.581 53.630 52.037 0.020 0.000 0.620 120 A CB -0.394 18.616 19.000 0.018 0.000 0.821 120 A HN 0.548 nan 8.150 nan 0.000 0.443 121 K N 0.147 120.559 120.400 0.020 0.000 2.063 121 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 121 K C 1.859 178.469 176.600 0.017 0.000 1.048 121 K CA 1.721 58.018 56.287 0.017 0.000 0.928 121 K CB -0.246 32.266 32.500 0.020 0.000 0.713 121 K HN 0.633 nan 8.250 nan 0.000 0.442 122 E N 0.580 120.793 120.200 0.021 0.000 2.077 122 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 122 E C 2.090 178.699 176.600 0.014 0.000 0.989 122 E CA 1.340 57.751 56.400 0.020 0.000 0.800 122 E CB -0.080 29.635 29.700 0.025 0.000 0.746 122 E HN 0.072 nan 8.360 nan 0.000 0.452 123 V N 1.068 120.988 119.914 0.011 0.000 2.358 123 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 123 V C 2.350 178.447 176.094 0.004 0.000 1.047 123 V CA 1.210 63.513 62.300 0.005 0.000 1.035 123 V CB -0.340 31.484 31.823 0.001 0.000 0.658 123 V HN 0.124 nan 8.190 nan 0.000 0.452 124 V N 1.164 121.081 119.914 0.005 0.000 2.594 124 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 124 V C 2.328 178.426 176.094 0.007 0.000 1.069 124 V CA 1.831 64.133 62.300 0.002 0.000 1.082 124 V CB -1.244 30.582 31.823 0.004 0.000 0.680 124 V HN 0.623 nan 8.190 nan 0.000 0.469 125 G N -0.815 107.991 108.800 0.010 0.000 3.186 125 G HA2 0.045 4.005 3.960 -0.000 0.000 0.214 125 G HA3 0.045 4.005 3.960 -0.000 0.000 0.214 125 G C 1.033 175.940 174.900 0.012 0.000 1.222 125 G CA 1.033 46.140 45.100 0.012 0.000 0.921 125 G HN 0.514 nan 8.290 nan 0.000 0.504 126 T N -1.621 112.938 114.554 0.009 0.000 3.029 126 T HA -0.001 4.349 4.350 -0.000 0.000 0.256 126 T C 2.161 176.865 174.700 0.006 0.000 0.914 126 T CA 0.224 62.329 62.100 0.008 0.000 0.880 126 T CB 0.062 68.934 68.868 0.007 0.000 1.246 126 T HN 0.312 nan 8.240 nan 0.000 0.523 127 C N 2.114 121.415 119.300 0.001 0.000 2.587 127 C HA -0.004 4.456 4.460 -0.000 0.000 0.282 127 C C 2.900 177.888 174.990 -0.004 0.000 1.277 127 C CA 1.012 60.024 59.018 -0.010 0.000 1.702 127 C CB -1.234 26.492 27.740 -0.023 0.000 2.113 127 C HN 0.533 nan 8.230 nan 0.000 0.490 128 T N 1.803 116.362 114.554 0.009 0.000 2.849 128 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 128 T C 1.470 176.215 174.700 0.075 0.000 1.066 128 T CA 1.667 63.799 62.100 0.053 0.000 1.130 128 T CB -0.482 68.426 68.868 0.067 0.000 0.864 128 T HN 0.713 nan 8.240 nan 0.000 0.481 129 S N 0.434 116.159 115.700 0.042 0.000 2.859 129 S HA 0.350 4.820 4.470 -0.000 0.000 0.245 129 S C 1.020 175.637 174.600 0.029 0.000 1.008 129 S CA -0.126 58.095 58.200 0.035 0.000 1.089 129 S CB -0.528 62.686 63.200 0.023 0.000 0.798 129 S HN 0.453 nan 8.310 nan 0.000 0.477 130 L N -1.312 119.932 121.223 0.036 0.000 3.337 130 L HA 0.418 4.758 4.340 -0.000 0.000 0.313 130 L C 1.485 178.377 176.870 0.035 0.000 1.071 130 L CA 0.227 55.080 54.840 0.021 0.000 1.192 130 L CB 0.261 42.321 42.059 0.001 0.000 1.895 130 L HN 0.483 nan 8.230 nan 0.000 0.596 131 G N 0.644 109.496 108.800 0.087 0.000 2.205 131 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.180 131 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.180 131 G C 0.133 175.024 174.900 -0.015 0.000 1.004 131 G CA -0.122 45.102 45.100 0.208 0.000 0.670 131 G HN -0.015 nan 8.290 nan 0.000 0.496 132 V N 3.383 123.233 119.914 -0.106 0.000 2.400 132 V HA 0.297 4.417 4.120 -0.000 0.000 0.263 132 V C 1.286 177.169 176.094 -0.352 0.000 1.026 132 V CA 0.826 63.004 62.300 -0.204 0.000 1.077 132 V CB -0.119 31.639 31.823 -0.109 0.000 1.054 132 V HN 0.384 nan 8.190 nan 0.000 0.477 133 T N 6.396 120.588 114.554 -0.603 0.000 2.856 133 T HA 0.467 4.817 4.350 -0.000 0.000 0.306 133 T C 0.032 174.525 174.700 -0.345 0.000 1.062 133 T CA 0.126 61.770 62.100 -0.761 0.000 1.083 133 T CB 0.759 69.120 68.868 -0.846 0.000 0.984 133 T HN 0.412 nan 8.240 nan 0.000 0.542 134 I N 1.629 122.046 120.570 -0.256 0.000 2.498 134 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 134 I C 0.277 176.341 176.117 -0.089 0.000 1.032 134 I CA -0.772 60.450 61.300 -0.130 0.000 1.073 134 I CB 1.928 39.877 38.000 -0.085 0.000 1.251 134 I HN 0.791 nan 8.210 nan 0.000 0.426 135 E N 0.000 120.163 120.200 -0.061 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 135 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440