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 1yj9_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 0.000 174.902 174.900 0.003 0.000 0.000 66 G CA 0.000 45.101 45.100 0.002 0.000 0.000 67 V N 3.783 123.699 119.914 0.004 0.000 2.655 67 V HA 0.297 4.417 4.120 -0.000 0.000 0.300 67 V C -0.518 175.576 176.094 0.001 0.000 1.044 67 V CA -0.783 61.519 62.300 0.003 0.000 1.095 67 V CB 0.713 32.538 31.823 0.004 0.000 0.952 67 V HN 0.725 nan 8.190 nan 0.000 0.485 68 P HA 0.264 nan 4.420 nan 0.000 0.275 68 P C -2.596 174.704 177.300 -0.001 0.000 1.270 68 P CA -1.167 61.933 63.100 0.000 0.000 0.791 68 P CB -0.388 31.312 31.700 0.000 0.000 1.089 69 P HA 0.038 nan 4.420 nan 0.000 0.271 69 P C 0.700 177.999 177.300 -0.003 0.000 1.218 69 P CA 0.090 63.190 63.100 -0.001 0.000 0.780 69 P CB 0.422 32.122 31.700 0.001 0.000 0.901 70 T N 2.273 116.824 114.554 -0.004 0.000 2.701 70 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 70 T C 1.922 176.618 174.700 -0.007 0.000 1.040 70 T CA 1.929 64.025 62.100 -0.008 0.000 1.147 70 T CB -0.762 68.100 68.868 -0.010 0.000 0.865 70 T HN 0.542 nan 8.240 nan 0.000 0.426 71 A N 1.199 124.017 122.820 -0.005 0.000 2.093 71 A HA -0.214 4.106 4.320 -0.000 0.000 0.222 71 A C 2.072 179.656 177.584 0.001 0.000 1.162 71 A CA 1.864 53.900 52.037 -0.003 0.000 0.655 71 A CB -0.450 18.550 19.000 0.001 0.000 0.805 71 A HN 0.638 nan 8.150 nan 0.000 0.461 72 E N -1.251 118.950 120.200 0.002 0.000 2.256 72 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 72 E C 1.717 178.320 176.600 0.004 0.000 0.908 72 E CA -0.061 56.343 56.400 0.005 0.000 0.915 72 E CB -0.164 29.540 29.700 0.006 0.000 0.890 72 E HN 0.512 nan 8.360 nan 0.000 0.484 73 L N 1.296 122.518 121.223 -0.001 0.000 2.270 73 L HA -0.212 4.128 4.340 -0.000 0.000 0.217 73 L C 1.979 178.847 176.870 -0.003 0.000 1.107 73 L CA 1.096 55.934 54.840 -0.003 0.000 0.772 73 L CB -0.107 41.947 42.059 -0.008 0.000 0.902 73 L HN 0.211 nan 8.230 nan 0.000 0.439 74 I N -1.492 119.075 120.570 -0.004 0.000 3.081 74 I HA -0.148 4.021 4.170 -0.000 0.000 0.274 74 I C 1.945 178.069 176.117 0.010 0.000 1.178 74 I CA 0.300 61.597 61.300 -0.006 0.000 1.460 74 I CB -0.032 37.956 38.000 -0.020 0.000 1.137 74 I HN 0.041 nan 8.210 nan 0.000 0.443 75 K N 1.190 121.601 120.400 0.019 0.000 2.585 75 K HA -0.124 4.196 4.320 -0.000 0.000 0.194 75 K C 0.750 177.379 176.600 0.048 0.000 1.037 75 K CA 0.742 57.054 56.287 0.042 0.000 0.964 75 K CB -0.092 32.430 32.500 0.037 0.000 0.787 75 K HN 0.424 nan 8.250 nan 0.000 0.488 76 D N 1.165 121.585 120.400 0.032 0.000 2.306 76 D HA -0.083 4.557 4.640 -0.000 0.000 0.239 76 D C 1.498 177.821 176.300 0.039 0.000 1.105 76 D CA 0.718 54.735 54.000 0.028 0.000 0.950 76 D CB -0.311 40.497 40.800 0.015 0.000 1.036 76 D HN 0.156 nan 8.370 nan 0.000 0.428 77 E N 1.212 121.430 120.200 0.029 0.000 2.273 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 77 E C 1.926 178.563 176.600 0.061 0.000 1.002 77 E CA 0.821 57.241 56.400 0.032 0.000 0.828 77 E CB -0.079 29.630 29.700 0.014 0.000 0.747 77 E HN 0.200 nan 8.360 nan 0.000 0.491 78 A N 0.407 123.275 122.820 0.080 0.000 1.898 78 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 78 A C 2.202 179.994 177.584 0.346 0.000 1.181 78 A CA 1.565 53.690 52.037 0.146 0.000 0.620 78 A CB -0.640 18.424 19.000 0.106 0.000 0.819 78 A HN 0.394 nan 8.150 nan 0.000 0.442 79 G N -3.080 105.851 108.800 0.218 0.000 2.199 79 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 79 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 79 G C -0.015 174.880 174.900 -0.008 0.000 0.982 79 G CA 0.391 45.550 45.100 0.098 0.000 0.632 79 G HN 0.450 nan 8.290 nan 0.000 0.529 80 F N 1.011 120.954 119.950 -0.012 0.000 2.458 80 F HA 0.626 5.153 4.527 -0.000 0.000 0.336 80 F C 1.064 176.859 175.800 -0.009 0.000 1.114 80 F CA -0.789 57.206 58.000 -0.009 0.000 0.987 80 F CB 1.893 40.886 39.000 -0.011 0.000 1.130 80 F HN 0.092 nan 8.300 nan 0.000 0.458 81 E N -0.817 119.456 120.200 0.122 0.000 2.175 81 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 81 E C 0.321 176.966 176.600 0.075 0.000 0.934 81 E CA 0.402 56.846 56.400 0.074 0.000 0.870 81 E CB -0.641 29.077 29.700 0.029 0.000 0.838 81 E HN 0.360 nan 8.360 nan 0.000 0.474 82 T N 1.003 115.607 114.554 0.083 0.000 2.899 82 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 82 T C 0.759 175.511 174.700 0.085 0.000 1.033 82 T CA -0.132 62.011 62.100 0.071 0.000 1.084 82 T CB 1.400 70.306 68.868 0.063 0.000 0.979 82 T HN 0.301 nan 8.240 nan 0.000 0.532 83 G N 1.228 110.064 108.800 0.061 0.000 2.928 83 G HA2 0.523 4.483 3.960 -0.000 0.000 0.163 83 G HA3 0.523 4.483 3.960 -0.000 0.000 0.163 83 G C -0.190 174.748 174.900 0.064 0.000 1.573 83 G CA -0.251 44.881 45.100 0.054 0.000 1.084 83 G HN 0.910 nan 8.290 nan 0.000 0.569 84 S N -2.598 113.136 115.700 0.058 0.000 2.595 84 S HA 0.562 5.032 4.470 -0.000 0.000 0.281 84 S C 0.969 175.598 174.600 0.047 0.000 1.117 84 S CA 0.186 58.423 58.200 0.063 0.000 0.873 84 S CB 1.487 64.737 63.200 0.084 0.000 1.108 84 S HN 1.018 nan 8.310 nan 0.000 0.477 85 G N -0.084 108.740 108.800 0.040 0.000 2.443 85 G HA2 0.149 4.109 3.960 -0.000 0.000 0.219 85 G HA3 0.149 4.109 3.960 -0.000 0.000 0.219 85 G C 0.104 175.019 174.900 0.025 0.000 1.131 85 G CA 0.357 45.474 45.100 0.028 0.000 0.775 85 G HN 0.801 nan 8.290 nan 0.000 0.547 86 E N 0.492 120.709 120.200 0.028 0.000 2.829 86 E HA 0.154 4.504 4.350 -0.000 0.000 0.350 86 E C -2.789 173.832 176.600 0.035 0.000 1.119 86 E CA -1.577 54.836 56.400 0.022 0.000 0.764 86 E CB 2.317 32.020 29.700 0.005 0.000 1.576 86 E HN 0.146 nan 8.360 nan 0.000 0.379 87 P HA -0.179 nan 4.420 nan 0.000 0.269 87 P C 0.224 177.584 177.300 0.101 0.000 1.211 87 P CA 0.487 63.664 63.100 0.129 0.000 0.781 87 P CB 0.780 32.554 31.700 0.122 0.000 0.877 88 Q N -0.653 119.256 119.800 0.183 0.000 2.494 88 Q HA -0.242 4.098 4.340 -0.000 0.000 0.266 88 Q C -0.062 175.788 176.000 -0.249 0.000 1.053 88 Q CA 1.765 57.532 55.803 -0.060 0.000 1.029 88 Q CB -1.164 27.615 28.738 0.068 0.000 1.423 88 Q HN 0.678 nan 8.270 nan 0.000 0.516 89 E N -1.504 118.546 120.200 -0.250 0.000 2.410 89 E HA 0.082 4.432 4.350 -0.000 0.000 0.188 89 E C -0.880 175.625 176.600 -0.157 0.000 0.980 89 E CA 0.182 56.467 56.400 -0.192 0.000 1.513 89 E CB 0.708 30.354 29.700 -0.090 0.000 2.654 89 E HN 0.241 nan 8.360 nan 0.000 1.016 90 D N 0.783 121.127 120.400 -0.094 0.000 2.586 90 D HA 0.220 4.860 4.640 -0.000 0.000 0.254 90 D C -0.746 175.639 176.300 0.142 0.000 1.248 90 D CA -0.149 53.851 54.000 0.000 0.000 0.843 90 D CB 0.200 41.016 40.800 0.028 0.000 1.332 90 D HN -0.018 nan 8.370 nan 0.000 0.523 91 F N 0.233 120.166 119.950 -0.028 0.000 2.485 91 F HA 0.089 4.616 4.527 -0.000 0.000 0.327 91 F C 1.566 177.323 175.800 -0.071 0.000 1.203 91 F CA -0.284 57.682 58.000 -0.056 0.000 1.295 91 F CB 1.050 40.009 39.000 -0.068 0.000 1.191 91 F HN -0.026 nan 8.300 nan 0.000 0.588 92 V N 0.157 120.069 119.914 -0.003 0.000 5.031 92 V HA 0.300 4.420 4.120 -0.000 0.000 0.141 92 V C 0.425 176.054 176.094 -0.774 0.000 0.996 92 V CA 0.179 62.370 62.300 -0.181 0.000 1.362 92 V CB -0.446 31.332 31.823 -0.075 0.000 2.079 92 V HN 0.795 nan 8.190 nan 0.000 0.492 93 A N -0.051 122.187 122.820 -0.970 0.000 2.275 93 A HA 0.581 4.901 4.320 -0.000 0.000 0.282 93 A C -0.489 176.698 177.584 -0.663 0.000 1.275 93 A CA 0.046 51.302 52.037 -1.303 0.000 0.842 93 A CB 0.061 18.636 19.000 -0.710 0.000 1.280 93 A HN 0.644 nan 8.150 nan 0.000 0.508 94 D N -2.284 117.854 120.400 -0.435 0.000 2.759 94 D HA 0.722 5.362 4.640 -0.000 0.000 0.321 94 D C -1.251 174.955 176.300 -0.157 0.000 1.267 94 D CA -0.068 53.773 54.000 -0.265 0.000 0.933 94 D CB 1.572 42.259 40.800 -0.189 0.000 1.431 94 D HN 0.404 nan 8.370 nan 0.000 0.504 95 L N -0.122 121.032 121.223 -0.115 0.000 3.020 95 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 95 L C -0.727 176.110 176.870 -0.056 0.000 1.018 95 L CA -0.601 54.195 54.840 -0.072 0.000 0.950 95 L CB 1.997 44.010 42.059 -0.077 0.000 1.510 95 L HN 0.605 nan 8.230 nan 0.000 0.404 96 S N -0.936 114.741 115.700 -0.038 0.000 2.766 96 S HA 0.580 5.050 4.470 -0.000 0.000 0.307 96 S C 0.642 175.225 174.600 -0.029 0.000 1.121 96 S CA -0.612 57.571 58.200 -0.029 0.000 0.980 96 S CB 1.736 64.925 63.200 -0.018 0.000 1.159 96 S HN 0.292 nan 8.310 nan 0.000 0.546 97 V N 1.141 121.041 119.914 -0.023 0.000 2.358 97 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 97 V C 1.928 178.010 176.094 -0.020 0.000 1.047 97 V CA 1.968 64.255 62.300 -0.021 0.000 1.035 97 V CB -0.872 30.942 31.823 -0.016 0.000 0.658 97 V HN 0.835 nan 8.190 nan 0.000 0.452 98 D N -0.201 120.189 120.400 -0.016 0.000 2.269 98 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 98 D C 1.769 178.059 176.300 -0.017 0.000 0.963 98 D CA 0.727 54.718 54.000 -0.014 0.000 0.864 98 D CB -0.086 40.708 40.800 -0.010 0.000 0.936 98 D HN 0.513 nan 8.370 nan 0.000 0.505 99 Q N 0.347 120.136 119.800 -0.019 0.000 2.259 99 Q HA 0.089 4.429 4.340 -0.000 0.000 0.228 99 Q C 0.648 176.632 176.000 -0.027 0.000 0.909 99 Q CA -0.089 55.702 55.803 -0.020 0.000 0.948 99 Q CB 0.598 29.324 28.738 -0.020 0.000 1.041 99 Q HN 0.083 nan 8.270 nan 0.000 0.445 100 V N -2.078 117.819 119.914 -0.028 0.000 3.195 100 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 100 V C 1.370 177.443 176.094 -0.035 0.000 1.735 100 V CA -0.035 62.246 62.300 -0.033 0.000 1.017 100 V CB 0.315 32.117 31.823 -0.035 0.000 0.897 100 V HN 0.150 nan 8.190 nan 0.000 0.387 101 K N 0.755 121.137 120.400 -0.030 0.000 2.148 101 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 101 K C 1.924 178.501 176.600 -0.039 0.000 1.050 101 K CA 1.551 57.819 56.287 -0.031 0.000 0.942 101 K CB 0.034 32.522 32.500 -0.021 0.000 0.724 101 K HN 0.579 nan 8.250 nan 0.000 0.446 102 Q N 0.389 120.169 119.800 -0.033 0.000 2.165 102 Q HA 0.063 4.403 4.340 -0.000 0.000 0.197 102 Q C 2.063 178.037 176.000 -0.044 0.000 0.952 102 Q CA 0.667 56.450 55.803 -0.033 0.000 0.848 102 Q CB 0.043 28.769 28.738 -0.021 0.000 0.931 102 Q HN 0.262 nan 8.270 nan 0.000 0.470 103 I N 1.127 121.673 120.570 -0.040 0.000 2.700 103 I HA -0.214 3.956 4.170 -0.000 0.000 0.261 103 I C 2.094 178.174 176.117 -0.063 0.000 1.219 103 I CA 0.769 62.043 61.300 -0.042 0.000 1.463 103 I CB -0.256 37.722 38.000 -0.035 0.000 1.092 103 I HN 0.147 nan 8.210 nan 0.000 0.452 104 A N 0.393 123.166 122.820 -0.079 0.000 2.081 104 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 104 A C 2.110 179.566 177.584 -0.212 0.000 1.158 104 A CA 0.648 52.615 52.037 -0.116 0.000 0.724 104 A CB -0.176 18.768 19.000 -0.094 0.000 0.826 104 A HN 0.411 nan 8.150 nan 0.000 0.463 105 E N -0.158 119.934 120.200 -0.180 0.000 2.086 105 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 105 E C 2.052 178.557 176.600 -0.159 0.000 0.975 105 E CA 0.832 57.092 56.400 -0.233 0.000 0.813 105 E CB -0.214 29.432 29.700 -0.091 0.000 0.768 105 E HN 0.677 nan 8.360 nan 0.000 0.457 106 Q N 0.834 120.586 119.800 -0.081 0.000 2.135 106 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 106 Q C 0.743 176.725 176.000 -0.030 0.000 0.981 106 Q CA 0.837 56.619 55.803 -0.034 0.000 0.856 106 Q CB 0.017 28.740 28.738 -0.026 0.000 0.902 106 Q HN -0.079 nan 8.270 nan 0.000 0.425 107 K N 0.666 121.026 120.400 -0.067 0.000 2.758 107 K HA 0.058 4.378 4.320 -0.000 0.000 0.250 107 K C 0.223 176.797 176.600 -0.043 0.000 1.268 107 K CA 0.097 56.358 56.287 -0.043 0.000 1.228 107 K CB 0.106 32.578 32.500 -0.046 0.000 1.715 107 K HN 0.233 nan 8.250 nan 0.000 0.334 108 H N 0.576 119.634 119.070 -0.020 0.000 2.497 108 H HA 0.058 4.614 4.556 -0.000 0.000 0.282 108 H C -0.820 174.484 175.328 -0.040 0.000 1.003 108 H CA 0.438 56.468 56.048 -0.030 0.000 1.307 108 H CB 0.120 29.865 29.762 -0.029 0.000 1.437 108 H HN 0.319 nan 8.280 nan 0.000 0.544 109 P HA 0.041 nan 4.420 nan 0.000 0.226 109 P C 0.508 177.818 177.300 0.017 0.000 1.160 109 P CA 0.647 63.768 63.100 0.035 0.000 0.837 109 P CB 0.628 32.342 31.700 0.023 0.000 0.860 110 D N 0.355 120.765 120.400 0.017 0.000 2.323 110 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 110 D C 0.652 176.954 176.300 0.004 0.000 1.129 110 D CA 0.488 54.492 54.000 0.006 0.000 0.865 110 D CB 0.404 41.206 40.800 0.003 0.000 0.913 110 D HN 0.276 nan 8.370 nan 0.000 0.517 111 L N -0.585 120.643 121.223 0.008 0.000 2.341 111 L HA 0.367 4.707 4.340 -0.000 0.000 0.254 111 L C 1.032 177.904 176.870 0.003 0.000 1.040 111 L CA -0.803 54.042 54.840 0.007 0.000 0.837 111 L CB 2.206 44.268 42.059 0.005 0.000 1.425 111 L HN -0.277 nan 8.230 nan 0.000 0.414 112 L N -0.550 120.683 121.223 0.016 0.000 2.425 112 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 112 L C 1.381 178.280 176.870 0.048 0.000 1.065 112 L CA 0.123 54.975 54.840 0.019 0.000 0.842 112 L CB 0.147 42.238 42.059 0.053 0.000 1.033 112 L HN 0.767 nan 8.230 nan 0.000 0.474 113 S N -0.801 114.960 115.700 0.102 0.000 2.614 113 S HA -0.061 4.409 4.470 -0.000 0.000 0.251 113 S C 0.486 175.217 174.600 0.219 0.000 1.388 113 S CA 0.346 58.681 58.200 0.224 0.000 0.973 113 S CB 0.152 63.436 63.200 0.140 0.000 0.926 113 S HN 0.155 nan 8.310 nan 0.000 0.580 114 Y N -0.803 119.524 120.300 0.044 0.000 2.652 114 Y HA 0.370 4.920 4.550 -0.000 0.000 0.275 114 Y C 0.272 176.213 175.900 0.068 0.000 1.133 114 Y CA -0.475 57.658 58.100 0.054 0.000 1.246 114 Y CB 0.102 38.580 38.460 0.031 0.000 1.334 114 Y HN 0.533 nan 8.280 nan 0.000 0.493 115 D N 0.918 121.451 120.400 0.220 0.000 2.192 115 D HA 0.264 4.904 4.640 -0.000 0.000 0.246 115 D C 1.077 177.426 176.300 0.082 0.000 1.042 115 D CA -0.255 53.821 54.000 0.128 0.000 0.847 115 D CB 2.466 43.318 40.800 0.086 0.000 1.186 115 D HN 0.052 nan 8.370 nan 0.000 0.461 116 L N 0.972 122.223 121.223 0.047 0.000 2.270 116 L HA -0.236 4.104 4.340 -0.000 0.000 0.217 116 L C 2.213 179.083 176.870 -0.001 0.000 1.107 116 L CA 1.091 55.924 54.840 -0.011 0.000 0.772 116 L CB -0.840 41.200 42.059 -0.031 0.000 0.902 116 L HN 0.435 nan 8.230 nan 0.000 0.439 117 T N 0.023 114.588 114.554 0.018 0.000 2.516 117 T HA -0.223 4.127 4.350 -0.000 0.000 0.261 117 T C 1.635 176.344 174.700 0.014 0.000 1.130 117 T CA 1.935 64.043 62.100 0.014 0.000 1.193 117 T CB -0.432 68.448 68.868 0.020 0.000 0.864 117 T HN 0.418 nan 8.240 nan 0.000 0.410 118 N N 1.771 120.490 118.700 0.030 0.000 2.272 118 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 118 N C 2.093 177.618 175.510 0.025 0.000 1.014 118 N CA 1.162 54.232 53.050 0.033 0.000 0.870 118 N CB -0.472 38.052 38.487 0.061 0.000 0.975 118 N HN 0.473 nan 8.380 nan 0.000 0.433 119 A N 1.402 124.232 122.820 0.017 0.000 1.873 119 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 119 A C 2.477 180.049 177.584 -0.020 0.000 1.186 119 A CA 1.758 53.790 52.037 -0.009 0.000 0.616 119 A CB -0.783 18.190 19.000 -0.045 0.000 0.823 119 A HN 0.314 nan 8.150 nan 0.000 0.442 120 A N 0.223 123.030 122.820 -0.021 0.000 1.877 120 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 120 A C 2.066 179.640 177.584 -0.017 0.000 1.186 120 A CA 1.879 53.902 52.037 -0.024 0.000 0.620 120 A CB -0.532 18.454 19.000 -0.022 0.000 0.822 120 A HN 0.577 nan 8.150 nan 0.000 0.443 121 K N -0.053 120.342 120.400 -0.008 0.000 2.059 121 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 121 K C 1.944 178.540 176.600 -0.006 0.000 1.050 121 K CA 1.849 58.133 56.287 -0.005 0.000 0.927 121 K CB -0.307 32.194 32.500 0.003 0.000 0.714 121 K HN 0.668 nan 8.250 nan 0.000 0.447 122 E N 0.635 120.833 120.200 -0.003 0.000 2.007 122 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 122 E C 2.209 178.802 176.600 -0.012 0.000 0.999 122 E CA 1.571 57.969 56.400 -0.004 0.000 0.811 122 E CB -0.239 29.461 29.700 0.000 0.000 0.762 122 E HN 0.043 nan 8.360 nan 0.000 0.450 123 V N 1.417 121.320 119.914 -0.019 0.000 2.252 123 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 123 V C 2.403 178.479 176.094 -0.029 0.000 1.056 123 V CA 1.694 63.979 62.300 -0.026 0.000 1.022 123 V CB -0.608 31.196 31.823 -0.032 0.000 0.641 123 V HN 0.136 nan 8.190 nan 0.000 0.445 124 V N 0.932 120.828 119.914 -0.029 0.000 3.078 124 V HA -0.073 4.047 4.120 -0.000 0.000 0.265 124 V C 2.406 178.483 176.094 -0.030 0.000 1.122 124 V CA 1.647 63.926 62.300 -0.035 0.000 1.141 124 V CB -1.178 30.627 31.823 -0.031 0.000 0.735 124 V HN 0.618 nan 8.190 nan 0.000 0.498 125 G N -0.118 108.670 108.800 -0.019 0.000 2.453 125 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 125 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 125 G C 1.036 175.929 174.900 -0.012 0.000 1.147 125 G CA 0.708 45.801 45.100 -0.011 0.000 0.802 125 G HN 0.508 nan 8.290 nan 0.000 0.535 126 T N 0.624 115.167 114.554 -0.017 0.000 3.783 126 T HA 0.390 4.740 4.350 -0.000 0.000 0.262 126 T C 0.376 175.057 174.700 -0.030 0.000 1.381 126 T CA -0.430 61.660 62.100 -0.017 0.000 1.155 126 T CB 0.088 68.948 68.868 -0.014 0.000 1.256 126 T HN 0.269 nan 8.240 nan 0.000 0.807 127 C N -0.222 119.054 119.300 -0.039 0.000 3.193 127 C HA 0.062 4.522 4.460 -0.000 0.000 0.411 127 C C 2.372 177.312 174.990 -0.084 0.000 1.682 127 C CA -0.238 58.736 59.018 -0.075 0.000 2.131 127 C CB -0.217 27.460 27.740 -0.104 0.000 2.471 127 C HN 0.477 nan 8.230 nan 0.000 0.546 128 T N 2.372 116.888 114.554 -0.063 0.000 3.320 128 T HA -0.066 4.284 4.350 -0.000 0.000 0.262 128 T C 1.132 175.892 174.700 0.099 0.000 1.187 128 T CA 1.442 63.547 62.100 0.009 0.000 1.038 128 T CB -0.467 68.445 68.868 0.073 0.000 0.939 128 T HN 0.715 nan 8.240 nan 0.000 0.550 129 S N -0.405 115.321 115.700 0.043 0.000 2.664 129 S HA 0.431 4.901 4.470 -0.000 0.000 0.245 129 S C 0.924 175.549 174.600 0.041 0.000 1.019 129 S CA -0.567 57.664 58.200 0.052 0.000 0.996 129 S CB -0.052 63.165 63.200 0.029 0.000 0.878 129 S HN 0.436 nan 8.310 nan 0.000 0.493 130 L N -0.890 120.353 121.223 0.033 0.000 2.658 130 L HA 0.574 4.914 4.340 -0.000 0.000 0.222 130 L C 1.483 178.371 176.870 0.031 0.000 1.033 130 L CA 0.150 55.001 54.840 0.017 0.000 0.949 130 L CB -0.021 42.024 42.059 -0.023 0.000 1.698 130 L HN 0.444 nan 8.230 nan 0.000 0.498 131 G N 0.671 109.446 108.800 -0.042 0.000 2.456 131 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 131 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 131 G C -0.174 174.415 174.900 -0.519 0.000 1.004 131 G CA -0.261 44.786 45.100 -0.088 0.000 0.791 131 G HN -0.022 nan 8.290 nan 0.000 0.537 132 V N 1.863 121.505 119.914 -0.453 0.000 2.530 132 V HA 0.670 4.790 4.120 -0.000 0.000 0.282 132 V C 0.618 176.346 176.094 -0.610 0.000 1.048 132 V CA 0.323 62.353 62.300 -0.450 0.000 0.997 132 V CB 1.171 32.840 31.823 -0.258 0.000 0.987 132 V HN 0.269 nan 8.190 nan 0.000 0.477 133 T N 5.393 119.619 114.554 -0.547 0.000 2.916 133 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 133 T C -0.505 174.056 174.700 -0.231 0.000 1.064 133 T CA -0.442 61.389 62.100 -0.450 0.000 1.011 133 T CB 1.844 70.441 68.868 -0.451 0.000 1.152 133 T HN 0.426 nan 8.240 nan 0.000 0.510 134 I N 1.574 122.058 120.570 -0.144 0.000 2.545 134 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 134 I C -0.567 175.520 176.117 -0.051 0.000 1.040 134 I CA -0.818 60.430 61.300 -0.088 0.000 1.068 134 I CB 2.292 40.251 38.000 -0.069 0.000 1.251 134 I HN 0.611 nan 8.210 nan 0.000 0.424 135 E N 0.000 120.177 120.200 -0.039 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 135 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440