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 3cd6_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 45.099 45.100 -0.002 0.000 0.000 67 V N 4.626 124.535 119.914 -0.008 0.000 2.432 67 V HA 0.417 4.537 4.120 -0.000 0.000 0.271 67 V C -1.230 174.857 176.094 -0.012 0.000 1.046 67 V CA -1.395 60.897 62.300 -0.012 0.000 0.945 67 V CB 0.971 32.781 31.823 -0.021 0.000 0.992 67 V HN 0.308 nan 8.190 nan 0.000 0.471 68 P HA 0.201 nan 4.420 nan 0.000 0.269 68 P C -2.506 174.788 177.300 -0.009 0.000 1.217 68 P CA -0.973 62.123 63.100 -0.008 0.000 0.783 68 P CB -0.234 31.463 31.700 -0.006 0.000 0.898 69 P HA -0.032 nan 4.420 nan 0.000 0.269 69 P C 0.867 178.164 177.300 -0.005 0.000 1.217 69 P CA 0.134 63.231 63.100 -0.005 0.000 0.783 69 P CB 0.138 31.837 31.700 -0.001 0.000 0.898 70 T N 1.061 115.612 114.554 -0.005 0.000 2.746 70 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 70 T C 1.908 176.610 174.700 0.004 0.000 1.039 70 T CA 1.915 64.012 62.100 -0.004 0.000 1.142 70 T CB -0.709 68.157 68.868 -0.004 0.000 0.866 70 T HN 0.540 nan 8.240 nan 0.000 0.444 71 A N 1.539 124.363 122.820 0.007 0.000 1.978 71 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 71 A C 2.188 179.782 177.584 0.016 0.000 1.170 71 A CA 1.541 53.585 52.037 0.013 0.000 0.636 71 A CB -0.464 18.543 19.000 0.011 0.000 0.810 71 A HN 0.586 nan 8.150 nan 0.000 0.448 72 E N -0.595 119.612 120.200 0.011 0.000 2.230 72 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 72 E C 1.685 178.292 176.600 0.012 0.000 0.987 72 E CA 0.347 56.755 56.400 0.012 0.000 0.841 72 E CB -0.102 29.602 29.700 0.007 0.000 0.783 72 E HN 0.598 nan 8.360 nan 0.000 0.481 73 L N 0.640 121.867 121.223 0.007 0.000 2.395 73 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 73 L C 2.042 178.919 176.870 0.012 0.000 1.130 73 L CA 0.541 55.383 54.840 0.004 0.000 0.826 73 L CB -0.035 42.020 42.059 -0.005 0.000 0.941 73 L HN 0.167 nan 8.230 nan 0.000 0.451 74 I N -0.669 119.913 120.570 0.020 0.000 2.584 74 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 74 I C 2.062 178.208 176.117 0.048 0.000 1.145 74 I CA 0.845 62.163 61.300 0.031 0.000 1.462 74 I CB -0.035 37.984 38.000 0.032 0.000 1.102 74 I HN 0.105 nan 8.210 nan 0.000 0.433 75 K N 0.540 120.969 120.400 0.047 0.000 2.432 75 K HA -0.078 4.242 4.320 -0.000 0.000 0.196 75 K C 1.217 177.842 176.600 0.042 0.000 1.038 75 K CA 0.672 56.996 56.287 0.062 0.000 0.986 75 K CB 0.044 32.577 32.500 0.055 0.000 0.782 75 K HN 0.258 nan 8.250 nan 0.000 0.485 76 D N 1.234 121.649 120.400 0.026 0.000 2.120 76 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 76 D C 1.043 177.347 176.300 0.008 0.000 0.972 76 D CA 1.137 55.143 54.000 0.010 0.000 0.837 76 D CB 0.255 41.058 40.800 0.005 0.000 0.989 76 D HN 0.243 nan 8.370 nan 0.000 0.469 77 E N -0.121 120.090 120.200 0.018 0.000 2.465 77 E HA 0.206 4.556 4.350 -0.000 0.000 0.191 77 E C 1.099 177.721 176.600 0.037 0.000 1.053 77 E CA -0.200 56.211 56.400 0.018 0.000 0.869 77 E CB 0.756 30.465 29.700 0.015 0.000 0.977 77 E HN 0.103 nan 8.360 nan 0.000 0.483 78 A N -0.122 122.736 122.820 0.063 0.000 2.055 78 A HA 0.396 4.716 4.320 -0.000 0.000 0.205 78 A C 1.827 179.471 177.584 0.100 0.000 1.235 78 A CA 0.768 52.887 52.037 0.136 0.000 0.822 78 A CB 0.181 19.302 19.000 0.202 0.000 0.903 78 A HN 0.287 nan 8.150 nan 0.000 0.473 79 G N -2.009 106.784 108.800 -0.013 0.000 2.195 79 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 79 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 79 G C -0.019 174.658 174.900 -0.373 0.000 0.984 79 G CA 0.296 45.263 45.100 -0.222 0.000 0.633 79 G HN 0.413 nan 8.290 nan 0.000 0.525 80 F N 0.439 120.394 119.950 0.009 0.000 2.480 80 F HA 0.694 5.221 4.527 0.000 0.000 0.329 80 F C 1.178 176.984 175.800 0.009 0.000 1.091 80 F CA -0.826 57.180 58.000 0.011 0.000 0.972 80 F CB 1.803 40.813 39.000 0.016 0.000 1.150 80 F HN -0.036 nan 8.300 nan 0.000 0.467 81 E N 0.137 120.446 120.200 0.181 0.000 2.079 81 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 81 E C 0.244 176.903 176.600 0.097 0.000 0.961 81 E CA 0.671 57.133 56.400 0.104 0.000 0.823 81 E CB 0.022 29.758 29.700 0.061 0.000 0.789 81 E HN 0.505 nan 8.360 nan 0.000 0.459 82 T N 0.192 114.809 114.554 0.105 0.000 2.913 82 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 82 T C 0.864 175.596 174.700 0.053 0.000 1.008 82 T CA -0.264 61.876 62.100 0.067 0.000 1.067 82 T CB 1.529 70.430 68.868 0.056 0.000 0.996 82 T HN 0.220 nan 8.240 nan 0.000 0.513 83 G N 1.321 110.134 108.800 0.021 0.000 3.056 83 G HA2 0.463 4.423 3.960 -0.000 0.000 0.175 83 G HA3 0.463 4.423 3.960 -0.000 0.000 0.175 83 G C 0.078 174.959 174.900 -0.032 0.000 1.894 83 G CA 0.228 45.326 45.100 -0.004 0.000 0.910 83 G HN 0.976 nan 8.290 nan 0.000 0.462 84 S N -2.927 112.750 115.700 -0.038 0.000 2.638 84 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 84 S C 0.879 175.451 174.600 -0.047 0.000 1.157 84 S CA 0.274 58.441 58.200 -0.055 0.000 0.826 84 S CB 1.304 64.453 63.200 -0.085 0.000 1.139 84 S HN 0.908 nan 8.310 nan 0.000 0.474 85 G N -0.468 108.302 108.800 -0.050 0.000 2.430 85 G HA2 0.236 4.196 3.960 -0.000 0.000 0.216 85 G HA3 0.236 4.196 3.960 -0.000 0.000 0.216 85 G C 0.049 174.918 174.900 -0.052 0.000 1.146 85 G CA 0.259 45.334 45.100 -0.043 0.000 0.793 85 G HN 0.728 nan 8.290 nan 0.000 0.537 86 E N 0.700 120.856 120.200 -0.074 0.000 2.302 86 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 86 E C -2.769 173.757 176.600 -0.123 0.000 0.897 86 E CA -1.894 54.454 56.400 -0.087 0.000 0.809 86 E CB 3.082 32.728 29.700 -0.090 0.000 1.270 86 E HN 0.073 nan 8.360 nan 0.000 0.410 87 P HA -0.063 nan 4.420 nan 0.000 0.271 87 P C 0.269 177.455 177.300 -0.190 0.000 1.218 87 P CA 0.392 63.416 63.100 -0.127 0.000 0.780 87 P CB 1.567 33.224 31.700 -0.071 0.000 0.901 88 Q N 0.241 119.873 119.800 -0.280 0.000 2.281 88 Q HA -0.291 4.049 4.340 -0.000 0.000 0.148 88 Q C 0.940 176.498 176.000 -0.736 0.000 1.069 88 Q CA 2.185 57.731 55.803 -0.428 0.000 1.297 88 Q CB -1.295 27.349 28.738 -0.157 0.000 1.268 88 Q HN 0.620 nan 8.270 nan 0.000 0.952 89 E N -0.200 119.717 120.200 -0.472 0.000 2.318 89 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 89 E C -0.439 175.917 176.600 -0.406 0.000 0.998 89 E CA 0.579 56.751 56.400 -0.379 0.000 0.859 89 E CB 0.403 29.982 29.700 -0.201 0.000 0.812 89 E HN 0.250 nan 8.360 nan 0.000 0.492 90 D N 0.256 120.393 120.400 -0.438 0.000 2.440 90 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 90 D C -1.091 175.030 176.300 -0.297 0.000 1.180 90 D CA -0.272 53.554 54.000 -0.289 0.000 0.894 90 D CB 0.540 41.242 40.800 -0.163 0.000 1.111 90 D HN -0.049 nan 8.370 nan 0.000 0.544 91 F N 1.402 121.308 119.950 -0.074 0.000 2.445 91 F HA 0.096 4.623 4.527 -0.000 0.000 0.359 91 F C 1.591 177.298 175.800 -0.156 0.000 1.101 91 F CA -0.469 57.473 58.000 -0.097 0.000 1.177 91 F CB 1.174 40.131 39.000 -0.072 0.000 1.110 91 F HN 0.098 nan 8.300 nan 0.000 0.522 92 V N 2.279 122.175 119.914 -0.029 0.000 2.784 92 V HA 0.254 4.374 4.120 -0.000 0.000 0.231 92 V C 1.079 176.858 176.094 -0.526 0.000 1.128 92 V CA 0.480 62.579 62.300 -0.334 0.000 1.178 92 V CB -0.595 30.984 31.823 -0.407 0.000 0.943 92 V HN 0.728 nan 8.190 nan 0.000 0.500 93 A N -0.069 122.541 122.820 -0.350 0.000 2.259 93 A HA 0.569 4.889 4.320 -0.000 0.000 0.278 93 A C -0.921 176.649 177.584 -0.022 0.000 1.107 93 A CA 0.058 52.000 52.037 -0.158 0.000 0.828 93 A CB 0.411 19.426 19.000 0.024 0.000 1.111 93 A HN 0.541 nan 8.150 nan 0.000 0.498 94 D N -1.274 119.160 120.400 0.057 0.000 2.977 94 D HA 0.572 5.212 4.640 -0.000 0.000 0.220 94 D C -1.036 175.287 176.300 0.038 0.000 1.267 94 D CA -0.216 53.797 54.000 0.021 0.000 0.884 94 D CB 1.367 42.175 40.800 0.014 0.000 1.667 94 D HN 0.452 nan 8.370 nan 0.000 0.536 95 L N 0.816 122.044 121.223 0.009 0.000 2.230 95 L HA 0.744 5.084 4.340 -0.000 0.000 0.255 95 L C -0.144 176.723 176.870 -0.004 0.000 1.039 95 L CA -0.821 54.027 54.840 0.012 0.000 0.846 95 L CB 1.934 44.002 42.059 0.014 0.000 1.419 95 L HN 0.518 nan 8.230 nan 0.000 0.435 96 S N -1.488 114.212 115.700 -0.001 0.000 2.715 96 S HA 0.450 4.920 4.470 -0.000 0.000 0.307 96 S C 0.501 175.099 174.600 -0.004 0.000 1.119 96 S CA -0.720 57.477 58.200 -0.006 0.000 0.937 96 S CB 1.596 64.795 63.200 -0.003 0.000 1.150 96 S HN 0.245 nan 8.310 nan 0.000 0.521 97 V N 1.002 120.913 119.914 -0.005 0.000 2.515 97 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 97 V C 1.835 177.929 176.094 0.001 0.000 1.058 97 V CA 1.888 64.186 62.300 -0.002 0.000 1.064 97 V CB -0.905 30.917 31.823 -0.002 0.000 0.675 97 V HN 0.846 nan 8.190 nan 0.000 0.461 98 D N -0.186 120.215 120.400 0.001 0.000 2.224 98 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 98 D C 2.219 178.521 176.300 0.003 0.000 0.965 98 D CA 0.905 54.907 54.000 0.003 0.000 0.852 98 D CB 0.049 40.850 40.800 0.003 0.000 0.947 98 D HN 0.541 nan 8.370 nan 0.000 0.494 99 Q N 0.162 119.963 119.800 0.003 0.000 2.311 99 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 99 Q C 2.166 178.168 176.000 0.002 0.000 0.954 99 Q CA 0.403 56.208 55.803 0.004 0.000 0.885 99 Q CB 0.553 29.295 28.738 0.007 0.000 0.963 99 Q HN 0.121 nan 8.270 nan 0.000 0.471 100 V N 0.644 120.559 119.914 0.002 0.000 2.951 100 V HA -0.116 4.004 4.120 -0.000 0.000 0.255 100 V C 1.669 177.763 176.094 -0.001 0.000 1.088 100 V CA 1.210 63.511 62.300 0.001 0.000 1.109 100 V CB -0.154 31.671 31.823 0.003 0.000 0.724 100 V HN 0.210 nan 8.190 nan 0.000 0.471 101 K N -0.232 120.169 120.400 0.002 0.000 2.296 101 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 101 K C 2.122 178.722 176.600 -0.000 0.000 1.048 101 K CA 0.734 57.024 56.287 0.005 0.000 0.966 101 K CB 0.024 32.530 32.500 0.009 0.000 0.754 101 K HN 0.516 nan 8.250 nan 0.000 0.466 102 Q N 0.184 119.981 119.800 -0.005 0.000 2.250 102 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 102 Q C 1.861 177.846 176.000 -0.025 0.000 0.941 102 Q CA 0.723 56.520 55.803 -0.010 0.000 0.872 102 Q CB 0.260 28.995 28.738 -0.005 0.000 0.965 102 Q HN 0.307 nan 8.270 nan 0.000 0.480 103 I N 0.338 120.893 120.570 -0.025 0.000 2.928 103 I HA -0.104 4.066 4.170 -0.000 0.000 0.266 103 I C 2.081 178.160 176.117 -0.063 0.000 1.234 103 I CA 0.453 61.731 61.300 -0.036 0.000 1.483 103 I CB -0.090 37.898 38.000 -0.020 0.000 1.097 103 I HN 0.066 nan 8.210 nan 0.000 0.455 104 A N 0.437 123.222 122.820 -0.058 0.000 2.072 104 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 104 A C 2.134 179.617 177.584 -0.168 0.000 1.156 104 A CA 0.833 52.823 52.037 -0.079 0.000 0.701 104 A CB -0.256 18.731 19.000 -0.022 0.000 0.816 104 A HN 0.371 nan 8.150 nan 0.000 0.458 105 E N -0.293 119.830 120.200 -0.129 0.000 2.158 105 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 105 E C 2.046 178.485 176.600 -0.268 0.000 0.982 105 E CA 0.857 57.174 56.400 -0.139 0.000 0.823 105 E CB -0.092 29.599 29.700 -0.016 0.000 0.766 105 E HN 0.699 nan 8.360 nan 0.000 0.468 106 Q N 0.519 120.202 119.800 -0.196 0.000 2.172 106 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 106 Q C 0.336 176.211 176.000 -0.209 0.000 0.964 106 Q CA 0.783 56.494 55.803 -0.154 0.000 0.855 106 Q CB 0.183 28.870 28.738 -0.085 0.000 0.918 106 Q HN -0.014 nan 8.270 nan 0.000 0.444 107 K N 0.505 120.732 120.400 -0.289 0.000 2.316 107 K HA 0.202 4.522 4.320 -0.000 0.000 0.267 107 K C -0.313 176.089 176.600 -0.330 0.000 1.025 107 K CA -0.251 55.899 56.287 -0.228 0.000 0.896 107 K CB 0.947 33.373 32.500 -0.124 0.000 1.124 107 K HN 0.118 nan 8.250 nan 0.000 0.451 108 H N 1.107 120.165 119.070 -0.020 0.000 2.381 108 H HA 0.051 4.607 4.556 -0.000 0.000 0.252 108 H C -1.142 174.161 175.328 -0.042 0.000 0.920 108 H CA 0.336 56.366 56.048 -0.030 0.000 1.100 108 H CB -0.151 29.596 29.762 -0.025 0.000 1.435 108 H HN 0.481 nan 8.280 nan 0.000 0.454 109 P HA 0.048 nan 4.420 nan 0.000 0.235 109 P C 0.133 177.434 177.300 0.000 0.000 1.177 109 P CA 0.892 64.007 63.100 0.023 0.000 0.785 109 P CB 0.449 32.161 31.700 0.019 0.000 0.885 110 D N 0.150 120.549 120.400 -0.002 0.000 2.149 110 D HA 0.016 4.656 4.640 -0.000 0.000 0.201 110 D C 0.844 177.136 176.300 -0.014 0.000 0.972 110 D CA 0.797 54.790 54.000 -0.011 0.000 0.835 110 D CB -0.201 40.588 40.800 -0.018 0.000 0.966 110 D HN 0.194 nan 8.370 nan 0.000 0.476 111 L N 0.872 122.087 121.223 -0.012 0.000 2.357 111 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 111 L C 0.819 177.667 176.870 -0.036 0.000 1.080 111 L CA -0.467 54.365 54.840 -0.014 0.000 0.803 111 L CB 1.611 43.669 42.059 -0.002 0.000 1.174 111 L HN -0.055 nan 8.230 nan 0.000 0.443 112 L N 0.903 122.100 121.223 -0.043 0.000 2.592 112 L HA 0.071 4.411 4.340 -0.000 0.000 0.227 112 L C 1.022 177.807 176.870 -0.142 0.000 1.127 112 L CA -0.051 54.736 54.840 -0.089 0.000 0.884 112 L CB -0.156 41.880 42.059 -0.039 0.000 1.065 112 L HN 0.703 nan 8.230 nan 0.000 0.457 113 S N -1.677 113.987 115.700 -0.061 0.000 2.576 113 S HA 0.157 4.627 4.470 -0.000 0.000 0.276 113 S C 0.524 175.083 174.600 -0.069 0.000 1.339 113 S CA -0.463 57.744 58.200 0.011 0.000 1.039 113 S CB 0.675 63.914 63.200 0.066 0.000 0.902 113 S HN 0.084 nan 8.310 nan 0.000 0.516 114 Y N 0.773 121.086 120.300 0.022 0.000 2.230 114 Y HA 0.176 4.726 4.550 -0.000 0.000 0.294 114 Y C 1.405 177.312 175.900 0.012 0.000 1.120 114 Y CA 0.427 58.534 58.100 0.012 0.000 1.129 114 Y CB -0.198 38.265 38.460 0.005 0.000 1.040 114 Y HN 0.601 nan 8.280 nan 0.000 0.519 115 D N -0.031 120.486 120.400 0.196 0.000 2.387 115 D HA 0.177 4.817 4.640 -0.000 0.000 0.251 115 D C 0.894 177.251 176.300 0.095 0.000 1.141 115 D CA -0.178 53.890 54.000 0.113 0.000 0.987 115 D CB 1.605 42.458 40.800 0.088 0.000 1.116 115 D HN 0.060 nan 8.370 nan 0.000 0.491 116 L N 0.317 121.586 121.223 0.078 0.000 2.446 116 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 116 L C 2.316 179.222 176.870 0.061 0.000 1.116 116 L CA 0.561 55.450 54.840 0.082 0.000 0.844 116 L CB -0.191 41.914 42.059 0.077 0.000 0.970 116 L HN 0.350 nan 8.230 nan 0.000 0.457 117 T N -0.693 113.893 114.554 0.053 0.000 2.770 117 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 117 T C 1.650 176.375 174.700 0.041 0.000 1.039 117 T CA 1.168 63.293 62.100 0.041 0.000 1.142 117 T CB -0.150 68.739 68.868 0.035 0.000 0.868 117 T HN 0.312 nan 8.240 nan 0.000 0.435 118 N N 1.166 119.898 118.700 0.053 0.000 2.457 118 N HA 0.122 4.862 4.740 -0.000 0.000 0.180 118 N C 1.949 177.488 175.510 0.047 0.000 1.050 118 N CA 0.651 53.732 53.050 0.052 0.000 0.906 118 N CB -0.064 38.464 38.487 0.068 0.000 0.968 118 N HN 0.372 nan 8.380 nan 0.000 0.445 119 A N 0.894 123.744 122.820 0.051 0.000 2.014 119 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 119 A C 2.275 179.872 177.584 0.021 0.000 1.163 119 A CA 1.283 53.344 52.037 0.040 0.000 0.652 119 A CB -0.188 18.848 19.000 0.059 0.000 0.808 119 A HN 0.275 nan 8.150 nan 0.000 0.449 120 A N -0.063 122.771 122.820 0.024 0.000 1.975 120 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 120 A C 1.991 179.584 177.584 0.015 0.000 1.170 120 A CA 1.259 53.305 52.037 0.015 0.000 0.656 120 A CB -0.250 18.760 19.000 0.017 0.000 0.821 120 A HN 0.484 nan 8.150 nan 0.000 0.449 121 K N 0.054 120.465 120.400 0.020 0.000 2.211 121 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 121 K C 1.626 178.237 176.600 0.017 0.000 1.050 121 K CA 1.451 57.749 56.287 0.019 0.000 0.945 121 K CB -0.086 32.428 32.500 0.023 0.000 0.732 121 K HN 0.601 nan 8.250 nan 0.000 0.451 122 E N 0.293 120.503 120.200 0.016 0.000 2.216 122 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 122 E C 1.852 178.457 176.600 0.008 0.000 0.988 122 E CA 0.670 57.077 56.400 0.013 0.000 0.834 122 E CB 0.243 29.950 29.700 0.011 0.000 0.772 122 E HN 0.041 nan 8.360 nan 0.000 0.479 123 V N 0.647 120.565 119.914 0.006 0.000 2.488 123 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 123 V C 2.177 178.277 176.094 0.010 0.000 1.046 123 V CA 0.972 63.274 62.300 0.004 0.000 1.053 123 V CB -0.033 31.789 31.823 -0.001 0.000 0.679 123 V HN 0.110 nan 8.190 nan 0.000 0.458 124 V N 1.258 121.179 119.914 0.012 0.000 2.809 124 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 124 V C 2.357 178.463 176.094 0.020 0.000 1.080 124 V CA 1.674 63.983 62.300 0.016 0.000 1.102 124 V CB -1.056 30.776 31.823 0.014 0.000 0.705 124 V HN 0.608 nan 8.190 nan 0.000 0.475 125 G N -0.539 108.271 108.800 0.017 0.000 3.061 125 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.208 125 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.208 125 G C 1.166 176.076 174.900 0.017 0.000 1.175 125 G CA 1.140 46.251 45.100 0.017 0.000 0.812 125 G HN 0.519 nan 8.290 nan 0.000 0.523 126 T N -1.380 113.185 114.554 0.018 0.000 3.105 126 T HA -0.019 4.331 4.350 -0.000 0.000 0.257 126 T C 2.306 177.021 174.700 0.026 0.000 0.949 126 T CA 0.416 62.527 62.100 0.018 0.000 0.959 126 T CB -0.098 68.779 68.868 0.014 0.000 1.205 126 T HN 0.274 nan 8.240 nan 0.000 0.496 127 C N 2.592 121.910 119.300 0.030 0.000 2.413 127 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 127 C C 2.879 177.908 174.990 0.064 0.000 1.224 127 C CA 1.499 60.541 59.018 0.040 0.000 1.732 127 C CB -1.369 26.390 27.740 0.032 0.000 2.050 127 C HN 0.586 nan 8.230 nan 0.000 0.463 128 T N 0.941 115.537 114.554 0.070 0.000 3.051 128 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 128 T C 1.437 176.199 174.700 0.102 0.000 1.127 128 T CA 1.397 63.568 62.100 0.117 0.000 1.107 128 T CB -0.348 68.578 68.868 0.096 0.000 0.898 128 T HN 0.745 nan 8.240 nan 0.000 0.517 129 S N -0.329 115.403 115.700 0.054 0.000 2.582 129 S HA 0.420 4.890 4.470 -0.000 0.000 0.234 129 S C 1.153 175.758 174.600 0.008 0.000 0.961 129 S CA -0.438 57.775 58.200 0.021 0.000 0.953 129 S CB -0.186 63.022 63.200 0.013 0.000 0.800 129 S HN 0.348 nan 8.310 nan 0.000 0.471 130 L N -0.073 121.165 121.223 0.025 0.000 2.614 130 L HA 0.540 4.880 4.340 -0.000 0.000 0.185 130 L C 1.513 178.385 176.870 0.004 0.000 1.098 130 L CA 0.554 55.402 54.840 0.013 0.000 0.852 130 L CB 0.331 42.406 42.059 0.027 0.000 1.213 130 L HN 0.518 nan 8.230 nan 0.000 0.491 131 G N 0.079 108.922 108.800 0.071 0.000 3.034 131 G HA2 0.021 3.981 3.960 -0.000 0.000 0.222 131 G HA3 0.021 3.981 3.960 -0.000 0.000 0.222 131 G C -0.668 174.384 174.900 0.254 0.000 0.980 131 G CA -0.551 44.633 45.100 0.139 0.000 1.008 131 G HN -0.036 nan 8.290 nan 0.000 0.632 132 V N 1.768 121.799 119.914 0.195 0.000 2.370 132 V HA 0.663 4.783 4.120 -0.000 0.000 0.279 132 V C 0.412 176.513 176.094 0.011 0.000 1.029 132 V CA -0.254 62.097 62.300 0.085 0.000 0.870 132 V CB 1.351 33.205 31.823 0.051 0.000 0.984 132 V HN 0.270 nan 8.190 nan 0.000 0.451 133 T N 6.119 120.587 114.554 -0.144 0.000 2.867 133 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 133 T C -0.167 174.440 174.700 -0.155 0.000 1.000 133 T CA -0.231 61.685 62.100 -0.307 0.000 1.042 133 T CB 1.332 69.875 68.868 -0.542 0.000 0.973 133 T HN 0.390 nan 8.240 nan 0.000 0.465 134 I N 2.889 123.380 120.570 -0.132 0.000 2.392 134 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 134 I C 0.559 176.629 176.117 -0.079 0.000 0.985 134 I CA -0.754 60.501 61.300 -0.076 0.000 1.221 134 I CB 1.416 39.388 38.000 -0.046 0.000 1.366 134 I HN 0.760 nan 8.210 nan 0.000 0.467 135 E N 0.000 120.167 120.200 -0.055 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 135 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440