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 1yij_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 0.000 174.899 174.900 -0.001 0.000 0.000 66 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 67 V N 4.882 124.795 119.914 -0.003 0.000 2.763 67 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 67 V C -1.134 174.956 176.094 -0.006 0.000 1.059 67 V CA -0.857 61.440 62.300 -0.006 0.000 1.138 67 V CB 0.649 32.465 31.823 -0.011 0.000 0.940 67 V HN 0.438 nan 8.190 nan 0.000 0.489 68 P HA 0.075 nan 4.420 nan 0.000 0.269 68 P C -2.437 174.859 177.300 -0.006 0.000 1.205 68 P CA -0.745 62.352 63.100 -0.005 0.000 0.780 68 P CB -0.477 31.221 31.700 -0.004 0.000 0.858 69 P HA -0.030 nan 4.420 nan 0.000 0.270 69 P C 0.844 178.141 177.300 -0.006 0.000 1.227 69 P CA 0.126 63.223 63.100 -0.004 0.000 0.788 69 P CB 0.232 31.931 31.700 -0.001 0.000 0.926 70 T N 1.275 115.825 114.554 -0.007 0.000 2.668 70 T HA -0.136 4.214 4.350 -0.000 0.000 0.262 70 T C 1.954 176.651 174.700 -0.005 0.000 1.045 70 T CA 2.130 64.224 62.100 -0.010 0.000 1.152 70 T CB -1.034 67.827 68.868 -0.010 0.000 0.864 70 T HN 0.542 nan 8.240 nan 0.000 0.419 71 A N 1.303 124.122 122.820 -0.002 0.000 2.054 71 A HA -0.250 4.070 4.320 -0.000 0.000 0.223 71 A C 2.135 179.724 177.584 0.007 0.000 1.169 71 A CA 2.018 54.057 52.037 0.003 0.000 0.655 71 A CB -0.580 18.423 19.000 0.005 0.000 0.812 71 A HN 0.636 nan 8.150 nan 0.000 0.462 72 E N -0.622 119.581 120.200 0.005 0.000 2.030 72 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 72 E C 1.920 178.525 176.600 0.008 0.000 0.974 72 E CA 0.599 57.004 56.400 0.009 0.000 0.807 72 E CB -0.262 29.441 29.700 0.006 0.000 0.771 72 E HN 0.576 nan 8.360 nan 0.000 0.451 73 L N 1.188 122.412 121.223 0.001 0.000 2.137 73 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 73 L C 2.361 179.232 176.870 0.002 0.000 1.085 73 L CA 1.050 55.888 54.840 -0.003 0.000 0.760 73 L CB -0.469 41.583 42.059 -0.013 0.000 0.893 73 L HN 0.229 nan 8.230 nan 0.000 0.434 74 I N -0.493 120.079 120.570 0.004 0.000 2.235 74 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 74 I C 2.353 178.488 176.117 0.031 0.000 1.085 74 I CA 1.116 62.421 61.300 0.007 0.000 1.378 74 I CB -0.267 37.732 38.000 -0.003 0.000 1.076 74 I HN 0.137 nan 8.210 nan 0.000 0.415 75 K N 0.802 121.224 120.400 0.037 0.000 2.362 75 K HA -0.187 4.133 4.320 -0.000 0.000 0.202 75 K C 1.334 177.974 176.600 0.067 0.000 1.045 75 K CA 1.133 57.460 56.287 0.067 0.000 0.936 75 K CB -0.177 32.356 32.500 0.055 0.000 0.747 75 K HN 0.410 nan 8.250 nan 0.000 0.467 76 D N 1.055 121.479 120.400 0.041 0.000 2.128 76 D HA -0.103 4.537 4.640 -0.000 0.000 0.213 76 D C 1.467 177.789 176.300 0.036 0.000 0.983 76 D CA 1.011 55.028 54.000 0.029 0.000 0.889 76 D CB -0.169 40.639 40.800 0.014 0.000 1.018 76 D HN 0.197 nan 8.370 nan 0.000 0.448 77 E N 0.681 120.899 120.200 0.030 0.000 2.463 77 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 77 E C 1.625 178.263 176.600 0.064 0.000 1.045 77 E CA 0.277 56.697 56.400 0.032 0.000 0.872 77 E CB 0.089 29.799 29.700 0.017 0.000 0.797 77 E HN 0.170 nan 8.360 nan 0.000 0.538 78 A N 0.132 123.014 122.820 0.103 0.000 1.943 78 A HA 0.217 4.537 4.320 -0.000 0.000 0.213 78 A C 2.016 179.810 177.584 0.350 0.000 1.181 78 A CA 1.053 53.213 52.037 0.206 0.000 0.653 78 A CB -0.142 18.973 19.000 0.192 0.000 0.833 78 A HN 0.337 nan 8.150 nan 0.000 0.451 79 G N -2.792 106.115 108.800 0.179 0.000 2.175 79 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 79 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 79 G C -0.035 174.727 174.900 -0.231 0.000 0.982 79 G CA 0.329 45.402 45.100 -0.045 0.000 0.641 79 G HN 0.422 nan 8.290 nan 0.000 0.527 80 F N -0.179 119.770 119.950 -0.002 0.000 2.556 80 F HA 0.733 5.260 4.527 -0.000 0.000 0.327 80 F C 1.054 176.854 175.800 0.001 0.000 1.059 80 F CA -0.937 57.064 58.000 0.002 0.000 0.953 80 F CB 1.673 40.676 39.000 0.005 0.000 1.227 80 F HN -0.028 nan 8.300 nan 0.000 0.478 81 E N -0.888 119.419 120.200 0.179 0.000 2.288 81 E HA 0.137 4.487 4.350 -0.000 0.000 0.200 81 E C -0.078 176.579 176.600 0.095 0.000 0.880 81 E CA 0.342 56.802 56.400 0.101 0.000 0.971 81 E CB -0.013 29.720 29.700 0.055 0.000 0.954 81 E HN 0.428 nan 8.360 nan 0.000 0.489 82 T N 1.196 115.813 114.554 0.105 0.000 2.897 82 T HA 0.488 4.838 4.350 -0.000 0.000 0.294 82 T C 0.605 175.349 174.700 0.073 0.000 1.004 82 T CA -0.107 62.040 62.100 0.077 0.000 1.106 82 T CB 1.350 70.260 68.868 0.070 0.000 0.949 82 T HN 0.242 nan 8.240 nan 0.000 0.520 83 G N 1.619 110.444 108.800 0.042 0.000 2.624 83 G HA2 0.496 4.456 3.960 -0.000 0.000 0.217 83 G HA3 0.496 4.456 3.960 -0.000 0.000 0.217 83 G C -0.175 174.737 174.900 0.019 0.000 1.506 83 G CA -0.462 44.651 45.100 0.021 0.000 1.072 83 G HN 0.852 nan 8.290 nan 0.000 0.568 84 S N -2.131 113.577 115.700 0.013 0.000 2.542 84 S HA 0.542 5.012 4.470 -0.000 0.000 0.293 84 S C 0.974 175.580 174.600 0.011 0.000 1.089 84 S CA 0.124 58.332 58.200 0.013 0.000 0.961 84 S CB 1.674 64.882 63.200 0.013 0.000 1.062 84 S HN 1.031 nan 8.310 nan 0.000 0.483 85 G N 0.308 109.114 108.800 0.009 0.000 2.559 85 G HA2 0.168 4.128 3.960 -0.000 0.000 0.216 85 G HA3 0.168 4.128 3.960 -0.000 0.000 0.216 85 G C 0.078 174.978 174.900 0.001 0.000 1.126 85 G CA 0.197 45.300 45.100 0.005 0.000 0.778 85 G HN 0.787 nan 8.290 nan 0.000 0.543 86 E N 0.243 120.443 120.200 -0.001 0.000 2.367 86 E HA 0.191 4.541 4.350 -0.000 0.000 0.292 86 E C -2.898 173.701 176.600 -0.003 0.000 0.900 86 E CA -1.662 54.734 56.400 -0.007 0.000 0.807 86 E CB 3.024 32.712 29.700 -0.019 0.000 1.337 86 E HN 0.049 nan 8.360 nan 0.000 0.394 87 P HA -0.017 nan 4.420 nan 0.000 0.277 87 P C 0.135 177.459 177.300 0.041 0.000 1.240 87 P CA 0.079 63.205 63.100 0.044 0.000 0.798 87 P CB 1.456 33.183 31.700 0.045 0.000 0.979 88 Q N -0.373 119.506 119.800 0.132 0.000 2.264 88 Q HA -0.266 4.074 4.340 -0.000 0.000 0.207 88 Q C 0.269 176.109 176.000 -0.265 0.000 0.702 88 Q CA 2.024 57.882 55.803 0.092 0.000 1.411 88 Q CB -0.926 27.887 28.738 0.125 0.000 1.717 88 Q HN 0.631 nan 8.270 nan 0.000 0.683 89 E N -0.888 119.192 120.200 -0.199 0.000 2.485 89 E HA 0.111 4.461 4.350 -0.000 0.000 0.213 89 E C -0.487 175.980 176.600 -0.221 0.000 0.923 89 E CA 0.239 56.511 56.400 -0.212 0.000 1.054 89 E CB 0.734 30.370 29.700 -0.106 0.000 1.077 89 E HN 0.230 nan 8.360 nan 0.000 0.509 90 D N 0.801 121.104 120.400 -0.162 0.000 2.517 90 D HA 0.145 4.785 4.640 -0.000 0.000 0.263 90 D C -0.935 175.389 176.300 0.041 0.000 1.233 90 D CA -0.224 53.726 54.000 -0.083 0.000 0.849 90 D CB 0.141 40.921 40.800 -0.033 0.000 1.261 90 D HN 0.026 nan 8.370 nan 0.000 0.516 91 F N 0.858 120.769 119.950 -0.064 0.000 2.590 91 F HA -0.071 4.456 4.527 -0.000 0.000 0.389 91 F C 1.777 177.488 175.800 -0.148 0.000 1.049 91 F CA -0.311 57.631 58.000 -0.097 0.000 1.199 91 F CB 1.001 39.953 39.000 -0.080 0.000 1.058 91 F HN 0.054 nan 8.300 nan 0.000 0.556 92 V N 3.034 122.919 119.914 -0.048 0.000 2.922 92 V HA 0.190 4.310 4.120 -0.000 0.000 0.242 92 V C 0.883 176.491 176.094 -0.811 0.000 1.094 92 V CA 1.021 63.130 62.300 -0.318 0.000 1.106 92 V CB 0.103 31.759 31.823 -0.277 0.000 0.799 92 V HN 0.816 nan 8.190 nan 0.000 0.474 93 A N -1.217 121.226 122.820 -0.627 0.000 2.681 93 A HA 0.775 5.095 4.320 -0.000 0.000 0.278 93 A C -1.477 175.921 177.584 -0.309 0.000 1.272 93 A CA -0.409 51.241 52.037 -0.645 0.000 0.750 93 A CB 1.600 20.249 19.000 -0.585 0.000 1.351 93 A HN 0.189 nan 8.150 nan 0.000 0.514 94 D N -1.722 118.570 120.400 -0.179 0.000 2.768 94 D HA 0.693 5.333 4.640 -0.000 0.000 0.327 94 D C -1.723 174.529 176.300 -0.080 0.000 1.302 94 D CA -0.043 53.870 54.000 -0.145 0.000 0.897 94 D CB 1.904 42.640 40.800 -0.106 0.000 1.420 94 D HN 0.434 nan 8.370 nan 0.000 0.494 95 L N 0.650 121.827 121.223 -0.076 0.000 2.643 95 L HA 0.213 4.553 4.340 -0.000 0.000 0.256 95 L C 0.084 176.927 176.870 -0.044 0.000 0.931 95 L CA -0.604 54.208 54.840 -0.047 0.000 0.895 95 L CB 2.080 44.109 42.059 -0.051 0.000 1.430 95 L HN 0.516 nan 8.230 nan 0.000 0.419 96 S N 0.687 116.371 115.700 -0.027 0.000 2.652 96 S HA 0.445 4.915 4.470 -0.000 0.000 0.267 96 S C 1.040 175.625 174.600 -0.024 0.000 1.201 96 S CA -0.507 57.679 58.200 -0.023 0.000 0.996 96 S CB 1.362 64.554 63.200 -0.013 0.000 1.054 96 S HN 0.316 nan 8.310 nan 0.000 0.561 97 V N 1.266 121.169 119.914 -0.019 0.000 2.244 97 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 97 V C 2.363 178.448 176.094 -0.014 0.000 1.042 97 V CA 2.123 64.412 62.300 -0.017 0.000 1.006 97 V CB -1.085 30.730 31.823 -0.012 0.000 0.641 97 V HN 0.843 nan 8.190 nan 0.000 0.446 98 D N -0.195 120.199 120.400 -0.010 0.000 2.158 98 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 98 D C 2.268 178.561 176.300 -0.011 0.000 0.995 98 D CA 1.391 55.387 54.000 -0.008 0.000 0.846 98 D CB -0.216 40.582 40.800 -0.004 0.000 0.941 98 D HN 0.554 nan 8.370 nan 0.000 0.456 99 Q N 0.146 119.939 119.800 -0.012 0.000 2.197 99 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 99 Q C 2.234 178.223 176.000 -0.019 0.000 0.984 99 Q CA 0.890 56.685 55.803 -0.013 0.000 0.869 99 Q CB 0.164 28.894 28.738 -0.013 0.000 0.906 99 Q HN 0.211 nan 8.270 nan 0.000 0.426 100 V N 0.218 120.119 119.914 -0.022 0.000 3.174 100 V HA -0.093 4.027 4.120 -0.000 0.000 0.254 100 V C 1.651 177.729 176.094 -0.026 0.000 1.120 100 V CA 0.988 63.272 62.300 -0.026 0.000 1.114 100 V CB -0.111 31.696 31.823 -0.027 0.000 0.756 100 V HN 0.215 nan 8.190 nan 0.000 0.467 101 K N 0.048 120.436 120.400 -0.020 0.000 2.288 101 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 101 K C 2.125 178.709 176.600 -0.027 0.000 1.048 101 K CA 0.964 57.241 56.287 -0.016 0.000 0.956 101 K CB -0.006 32.491 32.500 -0.005 0.000 0.746 101 K HN 0.543 nan 8.250 nan 0.000 0.461 102 Q N 0.373 120.156 119.800 -0.028 0.000 2.123 102 Q HA 0.047 4.387 4.340 -0.000 0.000 0.196 102 Q C 1.986 177.951 176.000 -0.059 0.000 0.958 102 Q CA 0.783 56.566 55.803 -0.035 0.000 0.841 102 Q CB 0.140 28.864 28.738 -0.022 0.000 0.915 102 Q HN 0.275 nan 8.270 nan 0.000 0.455 103 I N 0.762 121.300 120.570 -0.053 0.000 2.614 103 I HA -0.172 3.998 4.170 -0.000 0.000 0.258 103 I C 2.030 178.089 176.117 -0.097 0.000 1.189 103 I CA 0.600 61.863 61.300 -0.062 0.000 1.462 103 I CB -0.174 37.801 38.000 -0.043 0.000 1.092 103 I HN 0.125 nan 8.210 nan 0.000 0.442 104 A N 0.305 123.063 122.820 -0.103 0.000 2.169 104 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 104 A C 2.029 179.423 177.584 -0.317 0.000 1.153 104 A CA 0.738 52.693 52.037 -0.137 0.000 0.756 104 A CB -0.245 18.714 19.000 -0.068 0.000 0.813 104 A HN 0.421 nan 8.150 nan 0.000 0.471 105 E N -0.523 119.484 120.200 -0.321 0.000 2.276 105 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 105 E C 1.951 178.242 176.600 -0.514 0.000 0.983 105 E CA 0.506 56.584 56.400 -0.538 0.000 0.861 105 E CB -0.076 29.546 29.700 -0.130 0.000 0.817 105 E HN 0.691 nan 8.360 nan 0.000 0.485 106 Q N 1.034 120.680 119.800 -0.257 0.000 2.079 106 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 106 Q C 1.021 176.938 176.000 -0.138 0.000 0.974 106 Q CA 0.873 56.590 55.803 -0.142 0.000 0.840 106 Q CB 0.034 28.723 28.738 -0.082 0.000 0.898 106 Q HN 0.023 nan 8.270 nan 0.000 0.430 107 K N 0.638 120.936 120.400 -0.170 0.000 3.041 107 K HA 0.066 4.386 4.320 -0.000 0.000 0.243 107 K C 0.594 177.150 176.600 -0.073 0.000 1.167 107 K CA -0.160 56.069 56.287 -0.097 0.000 1.235 107 K CB 0.241 32.700 32.500 -0.067 0.000 1.205 107 K HN 0.235 nan 8.250 nan 0.000 0.448 108 H N 1.046 120.106 119.070 -0.017 0.000 2.387 108 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 108 H C -0.634 174.673 175.328 -0.036 0.000 1.099 108 H CA 1.106 57.139 56.048 -0.025 0.000 1.315 108 H CB -0.660 29.087 29.762 -0.025 0.000 1.380 108 H HN 0.382 nan 8.280 nan 0.000 0.513 109 P HA -0.010 nan 4.420 nan 0.000 0.220 109 P C 0.865 178.172 177.300 0.010 0.000 1.154 109 P CA 0.847 63.966 63.100 0.031 0.000 0.837 109 P CB 0.344 32.058 31.700 0.024 0.000 0.815 110 D N 0.209 120.613 120.400 0.008 0.000 2.378 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.222 110 D C 0.897 177.197 176.300 0.000 0.000 0.980 110 D CA 0.744 54.743 54.000 -0.000 0.000 0.907 110 D CB 0.231 41.028 40.800 -0.006 0.000 0.899 110 D HN 0.294 nan 8.370 nan 0.000 0.527 111 L N 0.260 121.486 121.223 0.004 0.000 2.334 111 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 111 L C 1.357 178.227 176.870 0.000 0.000 1.013 111 L CA -0.696 54.149 54.840 0.008 0.000 0.816 111 L CB 2.307 44.375 42.059 0.016 0.000 1.278 111 L HN -0.282 nan 8.230 nan 0.000 0.431 112 L N 0.307 121.538 121.223 0.013 0.000 2.446 112 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 112 L C 1.153 178.049 176.870 0.045 0.000 1.116 112 L CA 0.053 54.900 54.840 0.011 0.000 0.844 112 L CB -0.019 42.068 42.059 0.046 0.000 0.970 112 L HN 0.722 nan 8.230 nan 0.000 0.457 113 S N -1.334 114.417 115.700 0.085 0.000 2.573 113 S HA 0.042 4.512 4.470 -0.000 0.000 0.277 113 S C 0.499 175.196 174.600 0.162 0.000 1.346 113 S CA -0.301 58.008 58.200 0.181 0.000 1.034 113 S CB 0.479 63.754 63.200 0.124 0.000 0.879 113 S HN 0.070 nan 8.310 nan 0.000 0.528 114 Y N 0.241 120.555 120.300 0.024 0.000 2.343 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.294 114 Y C 1.040 176.954 175.900 0.024 0.000 1.122 114 Y CA -0.014 58.096 58.100 0.018 0.000 1.173 114 Y CB -0.190 38.275 38.460 0.008 0.000 1.077 114 Y HN 0.573 nan 8.280 nan 0.000 0.542 115 D N 0.226 120.747 120.400 0.201 0.000 2.294 115 D HA 0.218 4.858 4.640 -0.000 0.000 0.250 115 D C 1.175 177.540 176.300 0.108 0.000 1.058 115 D CA -0.223 53.849 54.000 0.121 0.000 0.950 115 D CB 1.891 42.743 40.800 0.086 0.000 1.158 115 D HN 0.037 nan 8.370 nan 0.000 0.453 116 L N 0.434 121.716 121.223 0.099 0.000 2.376 116 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 116 L C 2.206 179.110 176.870 0.057 0.000 1.133 116 L CA 0.701 55.598 54.840 0.095 0.000 0.816 116 L CB -0.647 41.472 42.059 0.100 0.000 0.933 116 L HN 0.346 nan 8.230 nan 0.000 0.449 117 T N 0.036 114.621 114.554 0.052 0.000 2.652 117 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 117 T C 1.750 176.470 174.700 0.034 0.000 1.039 117 T CA 1.646 63.767 62.100 0.035 0.000 1.153 117 T CB -0.234 68.653 68.868 0.031 0.000 0.863 117 T HN 0.381 nan 8.240 nan 0.000 0.428 118 N N 1.446 120.174 118.700 0.047 0.000 2.244 118 N HA 0.016 4.756 4.740 -0.000 0.000 0.183 118 N C 2.196 177.731 175.510 0.042 0.000 1.016 118 N CA 1.095 54.172 53.050 0.047 0.000 0.866 118 N CB -0.433 38.095 38.487 0.069 0.000 0.980 118 N HN 0.404 nan 8.380 nan 0.000 0.430 119 A N 1.523 124.372 122.820 0.048 0.000 1.908 119 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 119 A C 2.457 180.045 177.584 0.007 0.000 1.181 119 A CA 2.021 54.076 52.037 0.030 0.000 0.627 119 A CB -0.823 18.197 19.000 0.033 0.000 0.818 119 A HN 0.326 nan 8.150 nan 0.000 0.445 120 A N -0.032 122.792 122.820 0.007 0.000 1.877 120 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 120 A C 2.074 179.657 177.584 -0.003 0.000 1.186 120 A CA 1.933 53.968 52.037 -0.004 0.000 0.620 120 A CB -0.554 18.445 19.000 -0.001 0.000 0.822 120 A HN 0.577 nan 8.150 nan 0.000 0.443 121 K N -0.123 120.280 120.400 0.005 0.000 2.034 121 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 121 K C 1.972 178.573 176.600 0.002 0.000 1.051 121 K CA 1.995 58.285 56.287 0.004 0.000 0.931 121 K CB -0.351 32.156 32.500 0.011 0.000 0.715 121 K HN 0.674 nan 8.250 nan 0.000 0.446 122 E N 0.517 120.721 120.200 0.006 0.000 2.038 122 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 122 E C 2.180 178.778 176.600 -0.004 0.000 1.000 122 E CA 1.612 58.015 56.400 0.004 0.000 0.803 122 E CB -0.194 29.511 29.700 0.008 0.000 0.750 122 E HN 0.066 nan 8.360 nan 0.000 0.448 123 V N 1.239 121.147 119.914 -0.010 0.000 2.295 123 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 123 V C 2.333 178.416 176.094 -0.019 0.000 1.049 123 V CA 1.443 63.733 62.300 -0.017 0.000 1.024 123 V CB -0.441 31.367 31.823 -0.025 0.000 0.648 123 V HN 0.130 nan 8.190 nan 0.000 0.447 124 V N 1.044 120.946 119.914 -0.019 0.000 3.241 124 V HA -0.055 4.065 4.120 -0.000 0.000 0.269 124 V C 2.286 178.368 176.094 -0.020 0.000 1.151 124 V CA 1.662 63.948 62.300 -0.024 0.000 1.158 124 V CB -1.011 30.799 31.823 -0.023 0.000 0.764 124 V HN 0.616 nan 8.190 nan 0.000 0.508 125 G N -0.550 108.243 108.800 -0.011 0.000 2.838 125 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.210 125 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.210 125 G C 1.119 176.016 174.900 -0.005 0.000 1.153 125 G CA 0.690 45.786 45.100 -0.006 0.000 0.778 125 G HN 0.498 nan 8.290 nan 0.000 0.539 126 T N -0.077 114.471 114.554 -0.009 0.000 3.243 126 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 126 T C 1.223 175.915 174.700 -0.014 0.000 1.000 126 T CA -0.297 61.798 62.100 -0.008 0.000 0.901 126 T CB 0.105 68.969 68.868 -0.007 0.000 1.083 126 T HN 0.277 nan 8.240 nan 0.000 0.559 127 C N 0.437 119.723 119.300 -0.022 0.000 2.463 127 C HA 0.083 4.543 4.460 -0.000 0.000 0.322 127 C C 2.702 177.672 174.990 -0.035 0.000 1.556 127 C CA 0.034 59.028 59.018 -0.040 0.000 2.225 127 C CB -0.558 27.144 27.740 -0.064 0.000 1.995 127 C HN 0.430 nan 8.230 nan 0.000 0.678 128 T N 2.257 116.795 114.554 -0.027 0.000 2.996 128 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 128 T C 1.319 176.058 174.700 0.065 0.000 1.126 128 T CA 1.607 63.720 62.100 0.022 0.000 1.103 128 T CB -0.429 68.460 68.868 0.036 0.000 0.870 128 T HN 0.685 nan 8.240 nan 0.000 0.528 129 S N 0.137 115.856 115.700 0.031 0.000 2.618 129 S HA 0.449 4.919 4.470 -0.000 0.000 0.242 129 S C 0.936 175.551 174.600 0.025 0.000 0.972 129 S CA -0.396 57.822 58.200 0.030 0.000 1.004 129 S CB -0.310 62.900 63.200 0.017 0.000 0.778 129 S HN 0.451 nan 8.310 nan 0.000 0.459 130 L N -1.157 120.085 121.223 0.031 0.000 2.824 130 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 130 L C 1.088 177.980 176.870 0.036 0.000 1.031 130 L CA 0.119 54.970 54.840 0.018 0.000 1.226 130 L CB 0.066 42.121 42.059 -0.008 0.000 2.283 130 L HN 0.459 nan 8.230 nan 0.000 0.569 131 G N 1.518 110.356 108.800 0.065 0.000 2.337 131 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.134 131 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.134 131 G C -0.327 174.508 174.900 -0.108 0.000 1.052 131 G CA -0.206 44.992 45.100 0.163 0.000 0.737 131 G HN -0.004 nan 8.290 nan 0.000 0.485 132 V N 2.075 121.875 119.914 -0.190 0.000 2.205 132 V HA 0.343 4.463 4.120 -0.000 0.000 0.263 132 V C 1.234 177.122 176.094 -0.343 0.000 1.138 132 V CA 0.085 62.234 62.300 -0.252 0.000 1.059 132 V CB 0.063 31.796 31.823 -0.149 0.000 1.232 132 V HN 0.442 nan 8.190 nan 0.000 0.469 133 T N 3.443 117.631 114.554 -0.610 0.000 2.724 133 T HA 0.404 4.754 4.350 -0.000 0.000 0.324 133 T C 0.162 174.677 174.700 -0.308 0.000 1.071 133 T CA 0.516 62.249 62.100 -0.612 0.000 1.061 133 T CB 0.836 69.166 68.868 -0.898 0.000 0.990 133 T HN 0.341 nan 8.240 nan 0.000 0.543 134 I N 0.190 120.628 120.570 -0.220 0.000 3.108 134 I HA 0.611 4.781 4.170 -0.000 0.000 0.312 134 I C -0.179 175.882 176.117 -0.093 0.000 1.095 134 I CA -1.003 60.220 61.300 -0.128 0.000 1.000 134 I CB 2.390 40.335 38.000 -0.092 0.000 1.229 134 I HN 0.648 nan 8.210 nan 0.000 0.454 135 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 56.377 56.400 -0.039 0.000 0.976 135 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440