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 3g4s_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 0.000 174.900 174.900 -0.001 0.000 0.000 66 G CA 0.000 45.100 45.100 0.001 0.000 0.000 67 V N 4.753 124.666 119.914 -0.001 0.000 2.488 67 V HA 0.412 4.532 4.120 -0.000 0.000 0.277 67 V C -1.232 174.859 176.094 -0.004 0.000 1.046 67 V CA -1.282 61.015 62.300 -0.005 0.000 0.986 67 V CB 0.917 32.735 31.823 -0.008 0.000 0.989 67 V HN 0.355 nan 8.190 nan 0.000 0.475 68 P HA 0.237 nan 4.420 nan 0.000 0.270 68 P C -2.494 174.804 177.300 -0.003 0.000 1.223 68 P CA -0.985 62.114 63.100 -0.003 0.000 0.785 68 P CB -0.081 31.617 31.700 -0.003 0.000 0.923 69 P HA 0.011 nan 4.420 nan 0.000 0.271 69 P C 0.752 178.052 177.300 -0.000 0.000 1.233 69 P CA -0.003 63.097 63.100 0.000 0.000 0.789 69 P CB 0.219 31.921 31.700 0.003 0.000 0.951 70 T N 0.258 114.812 114.554 0.000 0.000 2.867 70 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 70 T C 1.866 176.569 174.700 0.005 0.000 1.057 70 T CA 1.632 63.733 62.100 0.000 0.000 1.136 70 T CB -0.601 68.267 68.868 0.001 0.000 0.874 70 T HN 0.522 nan 8.240 nan 0.000 0.466 71 A N 1.578 124.403 122.820 0.008 0.000 2.015 71 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 71 A C 2.055 179.648 177.584 0.014 0.000 1.163 71 A CA 1.137 53.181 52.037 0.012 0.000 0.646 71 A CB -0.313 18.694 19.000 0.012 0.000 0.806 71 A HN 0.549 nan 8.150 nan 0.000 0.448 72 E N -1.054 119.152 120.200 0.010 0.000 2.472 72 E HA 0.225 4.575 4.350 -0.000 0.000 0.196 72 E C 1.292 177.897 176.600 0.008 0.000 1.033 72 E CA -0.134 56.273 56.400 0.010 0.000 0.886 72 E CB 0.166 29.870 29.700 0.007 0.000 0.944 72 E HN 0.543 nan 8.360 nan 0.000 0.492 73 L N 0.433 121.659 121.223 0.006 0.000 2.477 73 L HA 0.135 4.475 4.340 -0.000 0.000 0.220 73 L C 1.802 178.675 176.870 0.006 0.000 1.106 73 L CA 0.249 55.090 54.840 0.002 0.000 0.851 73 L CB 0.286 42.342 42.059 -0.004 0.000 0.994 73 L HN 0.155 nan 8.230 nan 0.000 0.462 74 I N -0.724 119.853 120.570 0.012 0.000 2.703 74 I HA -0.170 4.000 4.170 -0.000 0.000 0.259 74 I C 1.951 178.087 176.117 0.031 0.000 1.151 74 I CA 0.791 62.102 61.300 0.019 0.000 1.470 74 I CB -0.001 38.011 38.000 0.021 0.000 1.112 74 I HN 0.087 nan 8.210 nan 0.000 0.437 75 K N 0.654 121.074 120.400 0.033 0.000 2.439 75 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 75 K C 1.190 177.805 176.600 0.026 0.000 1.041 75 K CA 0.775 57.088 56.287 0.044 0.000 0.970 75 K CB -0.018 32.508 32.500 0.043 0.000 0.773 75 K HN 0.295 nan 8.250 nan 0.000 0.479 76 D N 1.237 121.646 120.400 0.014 0.000 2.137 76 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 76 D C 0.359 176.659 176.300 0.000 0.000 0.970 76 D CA 1.081 55.083 54.000 0.003 0.000 0.837 76 D CB 0.286 41.086 40.800 -0.000 0.000 0.981 76 D HN 0.219 nan 8.370 nan 0.000 0.475 77 E N -0.345 119.858 120.200 0.005 0.000 2.947 77 E HA 0.442 4.792 4.350 -0.000 0.000 0.229 77 E C 0.062 176.670 176.600 0.014 0.000 1.158 77 E CA -0.387 56.014 56.400 0.003 0.000 1.441 77 E CB 1.153 30.852 29.700 -0.001 0.000 1.414 77 E HN 0.103 nan 8.360 nan 0.000 0.432 78 A N -0.547 122.287 122.820 0.023 0.000 1.657 78 A HA 0.608 4.928 4.320 -0.000 0.000 0.202 78 A C 1.412 179.022 177.584 0.044 0.000 1.712 78 A CA 0.625 52.696 52.037 0.057 0.000 1.203 78 A CB 0.389 19.448 19.000 0.098 0.000 1.093 78 A HN 0.400 nan 8.150 nan 0.000 0.507 79 G N -1.447 107.356 108.800 0.005 0.000 3.134 79 G HA2 0.025 3.985 3.960 -0.000 0.000 0.195 79 G HA3 0.025 3.985 3.960 -0.000 0.000 0.195 79 G C -0.041 174.707 174.900 -0.253 0.000 1.054 79 G CA -0.010 44.996 45.100 -0.156 0.000 0.828 79 G HN 0.493 nan 8.290 nan 0.000 0.462 80 F N 1.331 121.283 119.950 0.003 0.000 2.399 80 F HA 0.694 5.221 4.527 -0.000 0.000 0.328 80 F C 1.377 177.180 175.800 0.006 0.000 1.084 80 F CA -0.300 57.704 58.000 0.006 0.000 1.053 80 F CB 1.679 40.686 39.000 0.011 0.000 1.209 80 F HN 0.041 nan 8.300 nan 0.000 0.502 81 E N -0.526 119.795 120.200 0.202 0.000 2.490 81 E HA 0.114 4.464 4.350 -0.000 0.000 0.209 81 E C -0.197 176.464 176.600 0.101 0.000 0.971 81 E CA 0.180 56.648 56.400 0.113 0.000 0.988 81 E CB 0.627 30.367 29.700 0.066 0.000 1.029 81 E HN 0.563 nan 8.360 nan 0.000 0.496 82 T N -0.975 113.655 114.554 0.126 0.000 2.944 82 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 82 T C 0.826 175.553 174.700 0.045 0.000 1.010 82 T CA -0.453 61.691 62.100 0.073 0.000 1.025 82 T CB 1.701 70.609 68.868 0.067 0.000 1.079 82 T HN 0.126 nan 8.240 nan 0.000 0.516 83 G N 0.785 109.596 108.800 0.018 0.000 2.722 83 G HA2 0.526 4.486 3.960 -0.000 0.000 0.201 83 G HA3 0.526 4.486 3.960 -0.000 0.000 0.201 83 G C -0.020 174.862 174.900 -0.029 0.000 1.926 83 G CA 0.333 45.433 45.100 -0.001 0.000 0.872 83 G HN 1.147 nan 8.290 nan 0.000 0.581 84 S N -3.235 112.451 115.700 -0.023 0.000 2.615 84 S HA 0.506 4.976 4.470 -0.000 0.000 0.268 84 S C 0.720 175.306 174.600 -0.024 0.000 1.146 84 S CA 0.390 58.569 58.200 -0.035 0.000 0.818 84 S CB 1.082 64.256 63.200 -0.044 0.000 1.111 84 S HN 1.015 nan 8.310 nan 0.000 0.465 85 G N -0.321 108.462 108.800 -0.028 0.000 2.464 85 G HA2 0.275 4.235 3.960 -0.000 0.000 0.217 85 G HA3 0.275 4.235 3.960 -0.000 0.000 0.217 85 G C 0.046 174.930 174.900 -0.026 0.000 1.138 85 G CA 0.269 45.355 45.100 -0.023 0.000 0.793 85 G HN 0.734 nan 8.290 nan 0.000 0.539 86 E N 0.740 120.919 120.200 -0.036 0.000 2.260 86 E HA 0.259 4.609 4.350 -0.000 0.000 0.266 86 E C -2.675 173.898 176.600 -0.045 0.000 0.887 86 E CA -1.905 54.470 56.400 -0.041 0.000 0.777 86 E CB 3.107 32.775 29.700 -0.053 0.000 1.205 86 E HN 0.085 nan 8.360 nan 0.000 0.414 87 P HA -0.020 nan 4.420 nan 0.000 0.276 87 P C 0.315 177.591 177.300 -0.040 0.000 1.252 87 P CA 0.133 63.221 63.100 -0.021 0.000 0.802 87 P CB 1.741 33.437 31.700 -0.006 0.000 1.035 88 Q N -0.444 119.348 119.800 -0.014 0.000 2.005 88 Q HA -0.347 3.993 4.340 -0.000 0.000 0.173 88 Q C 1.496 177.339 176.000 -0.262 0.000 2.929 88 Q CA 2.452 58.234 55.803 -0.035 0.000 0.200 88 Q CB -1.596 27.129 28.738 -0.022 0.000 0.211 88 Q HN 0.593 nan 8.270 nan 0.000 0.373 89 E N 0.552 120.604 120.200 -0.246 0.000 2.058 89 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 89 E C -0.153 176.186 176.600 -0.434 0.000 0.997 89 E CA 1.172 57.374 56.400 -0.330 0.000 0.801 89 E CB -0.037 29.551 29.700 -0.186 0.000 0.746 89 E HN 0.387 nan 8.360 nan 0.000 0.450 90 D N 0.289 120.527 120.400 -0.269 0.000 2.347 90 D HA 0.135 4.775 4.640 -0.000 0.000 0.235 90 D C -0.862 175.389 176.300 -0.082 0.000 1.149 90 D CA 0.034 53.923 54.000 -0.186 0.000 0.850 90 D CB 0.389 41.127 40.800 -0.103 0.000 1.061 90 D HN 0.002 nan 8.370 nan 0.000 0.487 91 F N 2.167 122.076 119.950 -0.068 0.000 2.413 91 F HA 0.058 4.585 4.527 -0.000 0.000 0.359 91 F C 1.465 177.190 175.800 -0.126 0.000 1.122 91 F CA -0.766 57.188 58.000 -0.076 0.000 1.160 91 F CB 1.024 39.995 39.000 -0.048 0.000 1.146 91 F HN 0.122 nan 8.300 nan 0.000 0.514 92 V N 2.723 122.655 119.914 0.031 0.000 2.868 92 V HA 0.218 4.338 4.120 -0.000 0.000 0.227 92 V C 1.038 176.992 176.094 -0.234 0.000 1.136 92 V CA 0.317 62.468 62.300 -0.248 0.000 1.206 92 V CB -0.568 31.031 31.823 -0.372 0.000 0.997 92 V HN 0.679 nan 8.190 nan 0.000 0.505 93 A N 0.204 122.959 122.820 -0.108 0.000 2.272 93 A HA 0.542 4.862 4.320 -0.000 0.000 0.275 93 A C -0.783 176.798 177.584 -0.004 0.000 1.096 93 A CA -0.127 51.929 52.037 0.032 0.000 0.822 93 A CB 0.185 19.231 19.000 0.077 0.000 1.088 93 A HN 0.503 nan 8.150 nan 0.000 0.495 94 D N -0.167 120.249 120.400 0.027 0.000 2.934 94 D HA 0.620 5.260 4.640 -0.000 0.000 0.230 94 D C -0.889 175.404 176.300 -0.012 0.000 1.204 94 D CA -0.010 53.975 54.000 -0.025 0.000 0.873 94 D CB 1.734 42.524 40.800 -0.016 0.000 1.645 94 D HN 0.403 nan 8.370 nan 0.000 0.502 95 L N 0.350 121.551 121.223 -0.036 0.000 2.250 95 L HA 0.646 4.986 4.340 -0.000 0.000 0.252 95 L C 0.365 177.216 176.870 -0.032 0.000 1.054 95 L CA -0.602 54.223 54.840 -0.025 0.000 0.856 95 L CB 1.962 44.007 42.059 -0.024 0.000 1.443 95 L HN 0.538 nan 8.230 nan 0.000 0.427 96 S N -1.554 114.132 115.700 -0.024 0.000 2.911 96 S HA 0.445 4.915 4.470 -0.000 0.000 0.319 96 S C 0.502 175.090 174.600 -0.019 0.000 1.154 96 S CA -0.535 57.651 58.200 -0.023 0.000 0.857 96 S CB 1.188 64.378 63.200 -0.017 0.000 1.279 96 S HN 0.196 nan 8.310 nan 0.000 0.593 97 V N 1.546 121.451 119.914 -0.016 0.000 2.307 97 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 97 V C 1.820 177.908 176.094 -0.010 0.000 1.045 97 V CA 2.078 64.371 62.300 -0.012 0.000 1.024 97 V CB -0.883 30.934 31.823 -0.010 0.000 0.651 97 V HN 0.834 nan 8.190 nan 0.000 0.449 98 D N -0.379 120.016 120.400 -0.009 0.000 2.317 98 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 98 D C 1.939 178.234 176.300 -0.010 0.000 0.966 98 D CA 0.607 54.602 54.000 -0.008 0.000 0.876 98 D CB 0.038 40.834 40.800 -0.007 0.000 0.927 98 D HN 0.522 nan 8.370 nan 0.000 0.519 99 Q N 0.191 119.985 119.800 -0.011 0.000 2.365 99 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 99 Q C 1.433 177.426 176.000 -0.012 0.000 0.929 99 Q CA 0.032 55.828 55.803 -0.011 0.000 0.948 99 Q CB 0.956 29.688 28.738 -0.010 0.000 1.043 99 Q HN 0.103 nan 8.270 nan 0.000 0.505 100 V N -0.908 118.999 119.914 -0.012 0.000 3.371 100 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 100 V C 1.429 177.515 176.094 -0.014 0.000 1.303 100 V CA 0.411 62.703 62.300 -0.012 0.000 1.156 100 V CB 0.312 32.128 31.823 -0.011 0.000 0.929 100 V HN 0.089 nan 8.190 nan 0.000 0.459 101 K N 0.250 120.643 120.400 -0.012 0.000 2.504 101 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 101 K C 1.900 178.489 176.600 -0.018 0.000 1.036 101 K CA 0.743 57.023 56.287 -0.012 0.000 0.984 101 K CB 0.089 32.586 32.500 -0.006 0.000 0.788 101 K HN 0.508 nan 8.250 nan 0.000 0.488 102 Q N -0.065 119.723 119.800 -0.020 0.000 2.339 102 Q HA 0.107 4.447 4.340 -0.000 0.000 0.205 102 Q C 1.693 177.672 176.000 -0.034 0.000 0.925 102 Q CA 0.521 56.309 55.803 -0.024 0.000 0.898 102 Q CB 0.396 29.123 28.738 -0.018 0.000 1.013 102 Q HN 0.311 nan 8.270 nan 0.000 0.504 103 I N 0.185 120.735 120.570 -0.032 0.000 3.251 103 I HA -0.051 4.119 4.170 -0.000 0.000 0.277 103 I C 1.978 178.061 176.117 -0.057 0.000 1.268 103 I CA 0.342 61.620 61.300 -0.037 0.000 1.449 103 I CB -0.008 37.977 38.000 -0.025 0.000 1.083 103 I HN 0.050 nan 8.210 nan 0.000 0.464 104 A N 0.481 123.266 122.820 -0.058 0.000 2.081 104 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 104 A C 2.096 179.591 177.584 -0.148 0.000 1.158 104 A CA 0.630 52.620 52.037 -0.078 0.000 0.724 104 A CB -0.226 18.750 19.000 -0.040 0.000 0.826 104 A HN 0.346 nan 8.150 nan 0.000 0.463 105 E N -0.273 119.855 120.200 -0.120 0.000 2.274 105 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 105 E C 1.978 178.461 176.600 -0.195 0.000 0.996 105 E CA 0.880 57.197 56.400 -0.138 0.000 0.840 105 E CB -0.030 29.631 29.700 -0.064 0.000 0.772 105 E HN 0.727 nan 8.360 nan 0.000 0.491 106 Q N 0.429 120.131 119.800 -0.163 0.000 2.165 106 Q HA 0.045 4.385 4.340 -0.000 0.000 0.197 106 Q C 0.401 176.302 176.000 -0.165 0.000 0.952 106 Q CA 0.639 56.362 55.803 -0.132 0.000 0.848 106 Q CB 0.278 28.971 28.738 -0.075 0.000 0.931 106 Q HN -0.045 nan 8.270 nan 0.000 0.470 107 K N 0.762 121.050 120.400 -0.186 0.000 2.262 107 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 107 K C -0.228 176.264 176.600 -0.179 0.000 1.066 107 K CA -0.145 56.061 56.287 -0.134 0.000 0.901 107 K CB 0.792 33.251 32.500 -0.069 0.000 1.089 107 K HN 0.166 nan 8.250 nan 0.000 0.476 108 H N 1.545 120.604 119.070 -0.018 0.000 2.348 108 H HA 0.055 4.611 4.556 -0.000 0.000 0.233 108 H C -1.188 174.118 175.328 -0.036 0.000 0.889 108 H CA 0.232 56.263 56.048 -0.027 0.000 1.034 108 H CB -0.146 29.600 29.762 -0.027 0.000 1.393 108 H HN 0.509 nan 8.280 nan 0.000 0.422 109 P HA 0.055 nan 4.420 nan 0.000 0.240 109 P C 0.049 177.359 177.300 0.017 0.000 1.190 109 P CA 0.902 64.022 63.100 0.032 0.000 0.781 109 P CB 0.466 32.179 31.700 0.022 0.000 0.931 110 D N -0.038 120.376 120.400 0.023 0.000 2.162 110 D HA 0.037 4.677 4.640 -0.000 0.000 0.203 110 D C 0.816 177.123 176.300 0.012 0.000 0.967 110 D CA 0.743 54.749 54.000 0.011 0.000 0.840 110 D CB -0.092 40.711 40.800 0.005 0.000 0.972 110 D HN 0.185 nan 8.370 nan 0.000 0.482 111 L N 0.900 122.136 121.223 0.022 0.000 2.343 111 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 111 L C 0.796 177.670 176.870 0.007 0.000 1.056 111 L CA -0.514 54.340 54.840 0.023 0.000 0.804 111 L CB 1.781 43.862 42.059 0.037 0.000 1.203 111 L HN -0.049 nan 8.230 nan 0.000 0.440 112 L N 0.557 121.786 121.223 0.009 0.000 2.529 112 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 112 L C 1.078 177.943 176.870 -0.009 0.000 1.113 112 L CA -0.012 54.822 54.840 -0.010 0.000 0.861 112 L CB -0.154 41.921 42.059 0.026 0.000 1.012 112 L HN 0.682 nan 8.230 nan 0.000 0.461 113 S N -1.444 114.281 115.700 0.042 0.000 2.576 113 S HA 0.125 4.595 4.470 -0.000 0.000 0.276 113 S C 0.501 175.139 174.600 0.063 0.000 1.339 113 S CA -0.439 57.834 58.200 0.122 0.000 1.039 113 S CB 0.597 63.865 63.200 0.114 0.000 0.902 113 S HN 0.064 nan 8.310 nan 0.000 0.516 114 Y N 0.672 120.983 120.300 0.019 0.000 2.230 114 Y HA 0.177 4.727 4.550 -0.000 0.000 0.294 114 Y C 1.445 177.354 175.900 0.015 0.000 1.120 114 Y CA 0.279 58.383 58.100 0.007 0.000 1.129 114 Y CB -0.307 38.154 38.460 0.001 0.000 1.040 114 Y HN 0.596 nan 8.280 nan 0.000 0.519 115 D N 0.071 120.595 120.400 0.206 0.000 2.383 115 D HA 0.158 4.798 4.640 -0.000 0.000 0.248 115 D C 0.837 177.199 176.300 0.104 0.000 1.170 115 D CA -0.028 54.045 54.000 0.122 0.000 0.977 115 D CB 1.470 42.323 40.800 0.089 0.000 1.120 115 D HN 0.068 nan 8.370 nan 0.000 0.481 116 L N 0.385 121.658 121.223 0.084 0.000 2.567 116 L HA -0.001 4.339 4.340 -0.000 0.000 0.225 116 L C 2.095 178.996 176.870 0.052 0.000 1.119 116 L CA 0.386 55.271 54.840 0.076 0.000 0.871 116 L CB -0.050 42.051 42.059 0.069 0.000 1.036 116 L HN 0.303 nan 8.230 nan 0.000 0.459 117 T N -1.209 113.375 114.554 0.049 0.000 2.901 117 T HA -0.012 4.338 4.350 -0.000 0.000 0.252 117 T C 1.691 176.413 174.700 0.036 0.000 1.035 117 T CA 0.731 62.852 62.100 0.036 0.000 1.142 117 T CB -0.062 68.825 68.868 0.031 0.000 0.869 117 T HN 0.251 nan 8.240 nan 0.000 0.442 118 N N 1.467 120.196 118.700 0.049 0.000 2.396 118 N HA 0.067 4.807 4.740 -0.000 0.000 0.180 118 N C 1.995 177.535 175.510 0.050 0.000 1.028 118 N CA 0.792 53.872 53.050 0.050 0.000 0.893 118 N CB -0.103 38.424 38.487 0.066 0.000 0.967 118 N HN 0.358 nan 8.380 nan 0.000 0.440 119 A N 0.903 123.755 122.820 0.054 0.000 2.067 119 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 119 A C 2.281 179.878 177.584 0.022 0.000 1.158 119 A CA 1.352 53.415 52.037 0.044 0.000 0.661 119 A CB -0.233 18.800 19.000 0.054 0.000 0.801 119 A HN 0.290 nan 8.150 nan 0.000 0.452 120 A N 0.054 122.886 122.820 0.020 0.000 1.970 120 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 120 A C 1.977 179.568 177.584 0.011 0.000 1.170 120 A CA 1.293 53.336 52.037 0.010 0.000 0.645 120 A CB -0.277 18.729 19.000 0.009 0.000 0.816 120 A HN 0.500 nan 8.150 nan 0.000 0.447 121 K N 0.099 120.509 120.400 0.017 0.000 2.280 121 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 121 K C 1.594 178.204 176.600 0.016 0.000 1.047 121 K CA 1.445 57.742 56.287 0.016 0.000 0.942 121 K CB -0.083 32.430 32.500 0.020 0.000 0.739 121 K HN 0.619 nan 8.250 nan 0.000 0.457 122 E N 0.307 120.517 120.200 0.017 0.000 2.170 122 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 122 E C 1.891 178.497 176.600 0.010 0.000 0.981 122 E CA 0.692 57.101 56.400 0.016 0.000 0.830 122 E CB 0.211 29.922 29.700 0.019 0.000 0.775 122 E HN 0.037 nan 8.360 nan 0.000 0.470 123 V N 0.979 120.897 119.914 0.006 0.000 2.548 123 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 123 V C 2.245 178.342 176.094 0.004 0.000 1.055 123 V CA 1.070 63.371 62.300 0.002 0.000 1.065 123 V CB -0.214 31.606 31.823 -0.004 0.000 0.681 123 V HN 0.118 nan 8.190 nan 0.000 0.462 124 V N 1.173 121.090 119.914 0.005 0.000 2.667 124 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 124 V C 2.356 178.457 176.094 0.012 0.000 1.065 124 V CA 1.653 63.957 62.300 0.006 0.000 1.083 124 V CB -1.184 30.642 31.823 0.005 0.000 0.692 124 V HN 0.600 nan 8.190 nan 0.000 0.468 125 G N 0.120 108.928 108.800 0.013 0.000 3.186 125 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 125 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 125 G C 1.025 175.934 174.900 0.016 0.000 1.222 125 G CA 1.151 46.261 45.100 0.016 0.000 0.921 125 G HN 0.581 nan 8.290 nan 0.000 0.504 126 T N -3.197 111.366 114.554 0.016 0.000 3.098 126 T HA -0.021 4.329 4.350 -0.000 0.000 0.256 126 T C 2.099 176.811 174.700 0.020 0.000 0.921 126 T CA 0.382 62.492 62.100 0.016 0.000 0.916 126 T CB -0.019 68.857 68.868 0.013 0.000 1.246 126 T HN 0.194 nan 8.240 nan 0.000 0.511 127 C N 2.683 121.994 119.300 0.019 0.000 2.476 127 C HA 0.010 4.470 4.460 -0.000 0.000 0.278 127 C C 2.942 177.954 174.990 0.036 0.000 1.274 127 C CA 1.255 60.285 59.018 0.019 0.000 1.713 127 C CB -1.255 26.488 27.740 0.005 0.000 2.039 127 C HN 0.607 nan 8.230 nan 0.000 0.484 128 T N 1.353 115.932 114.554 0.043 0.000 2.962 128 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 128 T C 1.612 176.367 174.700 0.091 0.000 1.088 128 T CA 1.539 63.688 62.100 0.081 0.000 1.127 128 T CB -0.341 68.569 68.868 0.069 0.000 0.883 128 T HN 0.728 nan 8.240 nan 0.000 0.493 129 S N -0.130 115.604 115.700 0.056 0.000 2.634 129 S HA 0.358 4.828 4.470 -0.000 0.000 0.221 129 S C 1.304 175.926 174.600 0.038 0.000 0.952 129 S CA -0.224 58.001 58.200 0.042 0.000 0.930 129 S CB -0.231 62.985 63.200 0.027 0.000 0.780 129 S HN 0.367 nan 8.310 nan 0.000 0.498 130 L N -0.110 121.145 121.223 0.054 0.000 2.641 130 L HA 0.487 4.827 4.340 -0.000 0.000 0.207 130 L C 1.113 178.026 176.870 0.071 0.000 1.049 130 L CA 0.473 55.340 54.840 0.044 0.000 0.866 130 L CB 0.657 42.737 42.059 0.034 0.000 1.264 130 L HN 0.513 nan 8.230 nan 0.000 0.483 131 G N 0.999 109.882 108.800 0.139 0.000 2.587 131 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 131 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 131 G C -0.971 174.047 174.900 0.196 0.000 1.124 131 G CA -0.586 44.693 45.100 0.299 0.000 0.858 131 G HN -0.057 nan 8.290 nan 0.000 0.523 132 V N 0.773 120.717 119.914 0.051 0.000 2.487 132 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 132 V C 0.313 176.210 176.094 -0.328 0.000 1.028 132 V CA -0.547 61.680 62.300 -0.122 0.000 0.860 132 V CB 1.954 33.748 31.823 -0.048 0.000 0.991 132 V HN 0.454 nan 8.190 nan 0.000 0.427 133 T N 5.868 120.140 114.554 -0.469 0.000 2.794 133 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 133 T C -0.197 174.359 174.700 -0.239 0.000 0.987 133 T CA -0.192 61.607 62.100 -0.501 0.000 0.993 133 T CB 1.105 69.570 68.868 -0.672 0.000 0.939 133 T HN 0.397 nan 8.240 nan 0.000 0.449 134 I N 3.449 123.919 120.570 -0.167 0.000 2.353 134 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 134 I C 0.746 176.816 176.117 -0.078 0.000 0.992 134 I CA -0.725 60.517 61.300 -0.096 0.000 1.268 134 I CB 1.100 39.062 38.000 -0.064 0.000 1.387 134 I HN 0.731 nan 8.210 nan 0.000 0.478 135 E N 0.000 120.165 120.200 -0.058 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 135 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440