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 3cc7_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 4.802 124.711 119.914 -0.008 0.000 2.585 67 V HA 0.321 4.441 4.120 -0.000 0.000 0.296 67 V C -0.984 175.103 176.094 -0.011 0.000 1.035 67 V CA -1.053 61.240 62.300 -0.013 0.000 1.084 67 V CB 0.724 32.534 31.823 -0.021 0.000 0.953 67 V HN 0.368 nan 8.190 nan 0.000 0.483 68 P HA 0.185 nan 4.420 nan 0.000 0.270 68 P C -2.484 174.811 177.300 -0.009 0.000 1.227 68 P CA -1.000 62.095 63.100 -0.008 0.000 0.788 68 P CB -0.338 31.358 31.700 -0.006 0.000 0.926 69 P HA -0.027 nan 4.420 nan 0.000 0.269 69 P C 0.847 178.144 177.300 -0.005 0.000 1.217 69 P CA 0.134 63.232 63.100 -0.004 0.000 0.783 69 P CB 0.187 31.887 31.700 -0.001 0.000 0.898 70 T N 1.482 116.033 114.554 -0.005 0.000 2.708 70 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 70 T C 1.936 176.636 174.700 0.000 0.000 1.037 70 T CA 2.042 64.139 62.100 -0.006 0.000 1.146 70 T CB -0.824 68.041 68.868 -0.006 0.000 0.865 70 T HN 0.549 nan 8.240 nan 0.000 0.435 71 A N 1.536 124.358 122.820 0.004 0.000 1.986 71 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 71 A C 2.191 179.784 177.584 0.014 0.000 1.171 71 A CA 1.844 53.887 52.037 0.010 0.000 0.640 71 A CB -0.539 18.468 19.000 0.012 0.000 0.811 71 A HN 0.625 nan 8.150 nan 0.000 0.451 72 E N -0.385 119.821 120.200 0.010 0.000 2.076 72 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 72 E C 1.839 178.445 176.600 0.010 0.000 0.979 72 E CA 0.720 57.127 56.400 0.011 0.000 0.807 72 E CB -0.251 29.453 29.700 0.006 0.000 0.761 72 E HN 0.617 nan 8.360 nan 0.000 0.454 73 L N 1.003 122.228 121.223 0.003 0.000 2.261 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 73 L C 2.236 179.110 176.870 0.006 0.000 1.114 73 L CA 0.801 55.641 54.840 -0.000 0.000 0.777 73 L CB -0.364 41.689 42.059 -0.009 0.000 0.910 73 L HN 0.197 nan 8.230 nan 0.000 0.440 74 I N -0.474 120.103 120.570 0.013 0.000 2.400 74 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 74 I C 2.258 178.400 176.117 0.041 0.000 1.109 74 I CA 0.942 62.255 61.300 0.022 0.000 1.425 74 I CB -0.163 37.849 38.000 0.020 0.000 1.094 74 I HN 0.125 nan 8.210 nan 0.000 0.425 75 K N 0.814 121.241 120.400 0.045 0.000 2.360 75 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 75 K C 1.370 177.997 176.600 0.045 0.000 1.046 75 K CA 1.035 57.360 56.287 0.064 0.000 0.945 75 K CB -0.115 32.419 32.500 0.056 0.000 0.750 75 K HN 0.336 nan 8.250 nan 0.000 0.464 76 D N 1.308 121.723 120.400 0.025 0.000 2.084 76 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 76 D C 1.263 177.568 176.300 0.008 0.000 0.981 76 D CA 1.204 55.210 54.000 0.009 0.000 0.841 76 D CB -0.053 40.749 40.800 0.003 0.000 0.997 76 D HN 0.266 nan 8.370 nan 0.000 0.454 77 E N 0.227 120.436 120.200 0.015 0.000 2.512 77 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 77 E C 1.289 177.912 176.600 0.038 0.000 1.083 77 E CA -0.025 56.385 56.400 0.016 0.000 0.873 77 E CB 0.369 30.076 29.700 0.011 0.000 0.897 77 E HN 0.153 nan 8.360 nan 0.000 0.514 78 A N 0.009 122.870 122.820 0.068 0.000 1.993 78 A HA 0.367 4.687 4.320 -0.000 0.000 0.207 78 A C 1.901 179.565 177.584 0.134 0.000 1.224 78 A CA 0.763 52.896 52.037 0.161 0.000 0.749 78 A CB 0.069 19.202 19.000 0.221 0.000 0.884 78 A HN 0.296 nan 8.150 nan 0.000 0.467 79 G N -2.193 106.604 108.800 -0.005 0.000 2.175 79 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 79 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 79 G C -0.041 174.607 174.900 -0.421 0.000 0.982 79 G CA 0.323 45.282 45.100 -0.235 0.000 0.641 79 G HN 0.414 nan 8.290 nan 0.000 0.527 80 F N 0.158 120.109 119.950 0.002 0.000 2.522 80 F HA 0.718 5.245 4.527 -0.000 0.000 0.324 80 F C 1.067 176.870 175.800 0.005 0.000 1.077 80 F CA -0.894 57.109 58.000 0.005 0.000 0.944 80 F CB 1.779 40.785 39.000 0.010 0.000 1.175 80 F HN -0.022 nan 8.300 nan 0.000 0.468 81 E N -0.081 120.226 120.200 0.178 0.000 2.101 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 81 E C 0.072 176.731 176.600 0.098 0.000 0.950 81 E CA 0.385 56.846 56.400 0.102 0.000 0.917 81 E CB -0.385 29.351 29.700 0.059 0.000 0.963 81 E HN 0.450 nan 8.360 nan 0.000 0.476 82 T N 1.466 116.076 114.554 0.093 0.000 2.916 82 T HA 0.310 4.660 4.350 -0.000 0.000 0.303 82 T C 0.855 175.592 174.700 0.063 0.000 1.025 82 T CA 0.167 62.307 62.100 0.067 0.000 1.142 82 T CB 1.101 70.003 68.868 0.057 0.000 0.947 82 T HN 0.312 nan 8.240 nan 0.000 0.544 83 G N 2.112 110.935 108.800 0.038 0.000 2.937 83 G HA2 0.399 4.359 3.960 -0.000 0.000 0.160 83 G HA3 0.399 4.359 3.960 -0.000 0.000 0.160 83 G C 0.065 174.970 174.900 0.007 0.000 1.863 83 G CA 0.265 45.378 45.100 0.021 0.000 0.941 83 G HN 0.978 nan 8.290 nan 0.000 0.419 84 S N -2.889 112.812 115.700 0.002 0.000 2.550 84 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 84 S C 0.720 175.314 174.600 -0.008 0.000 1.145 84 S CA 0.249 58.444 58.200 -0.007 0.000 0.852 84 S CB 1.432 64.622 63.200 -0.017 0.000 1.119 84 S HN 1.028 nan 8.310 nan 0.000 0.465 85 G N -0.161 108.632 108.800 -0.013 0.000 2.598 85 G HA2 0.245 4.205 3.960 -0.000 0.000 0.215 85 G HA3 0.245 4.205 3.960 -0.000 0.000 0.215 85 G C 0.048 174.935 174.900 -0.021 0.000 1.131 85 G CA 0.189 45.281 45.100 -0.014 0.000 0.785 85 G HN 0.760 nan 8.290 nan 0.000 0.539 86 E N 0.479 120.660 120.200 -0.031 0.000 2.378 86 E HA 0.175 4.525 4.350 -0.000 0.000 0.282 86 E C -2.868 173.701 176.600 -0.053 0.000 0.910 86 E CA -1.728 54.646 56.400 -0.043 0.000 0.816 86 E CB 2.803 32.469 29.700 -0.057 0.000 1.359 86 E HN 0.031 nan 8.360 nan 0.000 0.397 87 P HA -0.106 nan 4.420 nan 0.000 0.268 87 P C 0.318 177.588 177.300 -0.050 0.000 1.204 87 P CA 0.591 63.680 63.100 -0.017 0.000 0.768 87 P CB 1.581 33.282 31.700 0.003 0.000 0.842 88 Q N 1.112 120.890 119.800 -0.038 0.000 2.604 88 Q HA -0.291 4.049 4.340 -0.000 0.000 0.160 88 Q C 0.839 176.496 176.000 -0.572 0.000 1.724 88 Q CA 2.175 57.881 55.803 -0.163 0.000 1.083 88 Q CB -1.431 27.292 28.738 -0.025 0.000 1.016 88 Q HN 0.606 nan 8.270 nan 0.000 0.939 89 E N -0.147 119.851 120.200 -0.337 0.000 2.371 89 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 89 E C -0.374 176.029 176.600 -0.328 0.000 1.012 89 E CA 0.701 56.909 56.400 -0.320 0.000 0.860 89 E CB 0.370 29.967 29.700 -0.172 0.000 0.811 89 E HN 0.260 nan 8.360 nan 0.000 0.502 90 D N 0.313 120.543 120.400 -0.284 0.000 2.378 90 D HA 0.143 4.783 4.640 -0.000 0.000 0.265 90 D C -1.015 175.236 176.300 -0.081 0.000 1.229 90 D CA -0.252 53.646 54.000 -0.170 0.000 0.914 90 D CB 0.159 40.906 40.800 -0.088 0.000 1.140 90 D HN 0.006 nan 8.370 nan 0.000 0.516 91 F N 1.210 121.115 119.950 -0.074 0.000 2.533 91 F HA -0.024 4.503 4.527 -0.000 0.000 0.378 91 F C 1.654 177.354 175.800 -0.167 0.000 1.070 91 F CA -0.404 57.534 58.000 -0.104 0.000 1.172 91 F CB 0.885 39.835 39.000 -0.083 0.000 1.085 91 F HN 0.059 nan 8.300 nan 0.000 0.552 92 V N 3.238 123.134 119.914 -0.030 0.000 2.906 92 V HA 0.186 4.306 4.120 -0.000 0.000 0.221 92 V C 1.111 176.780 176.094 -0.708 0.000 1.147 92 V CA 0.531 62.626 62.300 -0.341 0.000 1.235 92 V CB -0.667 30.977 31.823 -0.298 0.000 1.000 92 V HN 0.751 nan 8.190 nan 0.000 0.510 93 A N -0.121 122.337 122.820 -0.602 0.000 2.251 93 A HA 0.514 4.834 4.320 -0.000 0.000 0.278 93 A C -0.746 176.711 177.584 -0.213 0.000 1.206 93 A CA 0.151 51.898 52.037 -0.484 0.000 0.822 93 A CB 0.173 19.108 19.000 -0.109 0.000 1.187 93 A HN 0.614 nan 8.150 nan 0.000 0.504 94 D N -2.282 118.085 120.400 -0.055 0.000 2.609 94 D HA 0.692 5.332 4.640 -0.000 0.000 0.239 94 D C -0.936 175.354 176.300 -0.017 0.000 1.229 94 D CA -0.285 53.676 54.000 -0.064 0.000 0.808 94 D CB 1.605 42.379 40.800 -0.044 0.000 1.448 94 D HN 0.443 nan 8.370 nan 0.000 0.433 95 L N 0.004 121.201 121.223 -0.044 0.000 2.485 95 L HA 0.766 5.106 4.340 -0.000 0.000 0.245 95 L C -0.910 175.941 176.870 -0.031 0.000 1.137 95 L CA -0.717 54.108 54.840 -0.025 0.000 0.954 95 L CB 1.989 44.032 42.059 -0.027 0.000 1.560 95 L HN 0.617 nan 8.230 nan 0.000 0.403 96 S N -1.815 113.872 115.700 -0.022 0.000 2.638 96 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 96 S C 0.333 174.923 174.600 -0.017 0.000 1.157 96 S CA -0.625 57.563 58.200 -0.021 0.000 0.826 96 S CB 1.469 64.661 63.200 -0.013 0.000 1.139 96 S HN 0.224 nan 8.310 nan 0.000 0.474 97 V N 1.283 121.188 119.914 -0.015 0.000 2.255 97 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 97 V C 2.166 178.255 176.094 -0.008 0.000 1.051 97 V CA 2.300 64.593 62.300 -0.011 0.000 1.018 97 V CB -0.941 30.877 31.823 -0.009 0.000 0.641 97 V HN 0.909 nan 8.190 nan 0.000 0.445 98 D N -0.374 120.023 120.400 -0.006 0.000 2.182 98 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 98 D C 2.321 178.618 176.300 -0.005 0.000 0.986 98 D CA 1.296 55.294 54.000 -0.004 0.000 0.847 98 D CB -0.125 40.674 40.800 -0.003 0.000 0.942 98 D HN 0.576 nan 8.370 nan 0.000 0.467 99 Q N 0.249 120.045 119.800 -0.006 0.000 2.079 99 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 99 Q C 2.456 178.451 176.000 -0.008 0.000 0.974 99 Q CA 0.844 56.643 55.803 -0.006 0.000 0.840 99 Q CB 0.113 28.848 28.738 -0.004 0.000 0.898 99 Q HN 0.161 nan 8.270 nan 0.000 0.430 100 V N 1.201 121.109 119.914 -0.010 0.000 2.548 100 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 100 V C 1.898 177.985 176.094 -0.011 0.000 1.055 100 V CA 1.509 63.802 62.300 -0.011 0.000 1.065 100 V CB -0.391 31.425 31.823 -0.011 0.000 0.681 100 V HN 0.271 nan 8.190 nan 0.000 0.462 101 K N -0.180 120.215 120.400 -0.008 0.000 2.209 101 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 101 K C 2.254 178.848 176.600 -0.010 0.000 1.048 101 K CA 1.271 57.555 56.287 -0.005 0.000 0.940 101 K CB -0.120 32.380 32.500 0.000 0.000 0.729 101 K HN 0.565 nan 8.250 nan 0.000 0.451 102 Q N 0.378 120.171 119.800 -0.013 0.000 2.096 102 Q HA -0.018 4.322 4.340 -0.000 0.000 0.197 102 Q C 2.065 178.045 176.000 -0.032 0.000 0.964 102 Q CA 0.947 56.739 55.803 -0.017 0.000 0.838 102 Q CB 0.044 28.775 28.738 -0.013 0.000 0.906 102 Q HN 0.325 nan 8.270 nan 0.000 0.444 103 I N 0.687 121.238 120.570 -0.031 0.000 2.614 103 I HA -0.195 3.975 4.170 -0.000 0.000 0.258 103 I C 2.196 178.274 176.117 -0.065 0.000 1.189 103 I CA 0.635 61.910 61.300 -0.042 0.000 1.462 103 I CB -0.276 37.707 38.000 -0.028 0.000 1.092 103 I HN 0.124 nan 8.210 nan 0.000 0.442 104 A N 0.624 123.411 122.820 -0.056 0.000 2.016 104 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 104 A C 2.153 179.657 177.584 -0.134 0.000 1.162 104 A CA 1.022 53.019 52.037 -0.068 0.000 0.662 104 A CB -0.316 18.669 19.000 -0.024 0.000 0.812 104 A HN 0.417 nan 8.150 nan 0.000 0.450 105 E N -0.160 119.971 120.200 -0.115 0.000 2.107 105 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 105 E C 2.167 178.572 176.600 -0.324 0.000 0.982 105 E CA 1.075 57.388 56.400 -0.144 0.000 0.809 105 E CB -0.160 29.518 29.700 -0.035 0.000 0.756 105 E HN 0.720 nan 8.360 nan 0.000 0.459 106 Q N 1.194 120.859 119.800 -0.225 0.000 1.942 106 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 106 Q C 0.450 176.275 176.000 -0.292 0.000 0.987 106 Q CA 1.010 56.693 55.803 -0.199 0.000 0.844 106 Q CB -0.142 28.531 28.738 -0.107 0.000 0.911 106 Q HN 0.065 nan 8.270 nan 0.000 0.423 107 K N 1.234 121.479 120.400 -0.258 0.000 2.363 107 K HA 0.045 4.365 4.320 -0.000 0.000 0.289 107 K C 0.126 176.564 176.600 -0.270 0.000 1.063 107 K CA -0.019 56.150 56.287 -0.197 0.000 0.967 107 K CB 0.578 33.015 32.500 -0.104 0.000 0.987 107 K HN 0.286 nan 8.250 nan 0.000 0.473 108 H N 2.079 121.134 119.070 -0.025 0.000 2.258 108 H HA 0.035 4.591 4.556 -0.000 0.000 0.250 108 H C -1.043 174.256 175.328 -0.049 0.000 0.908 108 H CA 0.284 56.310 56.048 -0.037 0.000 1.096 108 H CB -0.484 29.259 29.762 -0.032 0.000 1.422 108 H HN 0.494 nan 8.280 nan 0.000 0.469 109 P HA -0.011 nan 4.420 nan 0.000 0.224 109 P C 0.321 177.623 177.300 0.002 0.000 1.157 109 P CA 1.093 64.207 63.100 0.024 0.000 0.799 109 P CB 0.396 32.108 31.700 0.020 0.000 0.809 110 D N 0.250 120.651 120.400 0.002 0.000 2.117 110 D HA -0.015 4.625 4.640 -0.000 0.000 0.198 110 D C 0.946 177.240 176.300 -0.011 0.000 0.982 110 D CA 0.874 54.869 54.000 -0.009 0.000 0.828 110 D CB -0.357 40.433 40.800 -0.016 0.000 0.967 110 D HN 0.205 nan 8.370 nan 0.000 0.464 111 L N 0.863 122.080 121.223 -0.010 0.000 2.357 111 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 111 L C 1.023 177.874 176.870 -0.031 0.000 1.080 111 L CA -0.465 54.369 54.840 -0.011 0.000 0.803 111 L CB 1.611 43.669 42.059 -0.003 0.000 1.174 111 L HN -0.058 nan 8.230 nan 0.000 0.443 112 L N 0.793 121.995 121.223 -0.035 0.000 2.509 112 L HA 0.042 4.382 4.340 -0.000 0.000 0.222 112 L C 1.263 178.056 176.870 -0.130 0.000 1.123 112 L CA -0.002 54.790 54.840 -0.079 0.000 0.856 112 L CB -0.135 41.912 42.059 -0.020 0.000 0.985 112 L HN 0.749 nan 8.230 nan 0.000 0.456 113 S N -1.253 114.427 115.700 -0.032 0.000 2.568 113 S HA 0.036 4.506 4.470 -0.000 0.000 0.282 113 S C 0.559 175.139 174.600 -0.034 0.000 1.338 113 S CA -0.268 57.964 58.200 0.054 0.000 1.045 113 S CB 0.483 63.733 63.200 0.083 0.000 0.873 113 S HN 0.111 nan 8.310 nan 0.000 0.516 114 Y N 0.588 120.901 120.300 0.023 0.000 2.301 114 Y HA 0.241 4.791 4.550 -0.000 0.000 0.295 114 Y C 0.963 176.874 175.900 0.017 0.000 1.126 114 Y CA 0.073 58.181 58.100 0.014 0.000 1.154 114 Y CB -0.436 38.027 38.460 0.005 0.000 1.075 114 Y HN 0.543 nan 8.280 nan 0.000 0.534 115 D N -0.499 120.020 120.400 0.198 0.000 2.348 115 D HA 0.209 4.849 4.640 -0.000 0.000 0.249 115 D C 1.022 177.380 176.300 0.096 0.000 1.110 115 D CA -0.107 53.962 54.000 0.115 0.000 0.967 115 D CB 1.067 41.919 40.800 0.087 0.000 1.139 115 D HN -0.045 nan 8.370 nan 0.000 0.466 116 L N 0.333 121.603 121.223 0.079 0.000 2.418 116 L HA -0.048 4.292 4.340 -0.000 0.000 0.218 116 L C 2.006 178.907 176.870 0.053 0.000 1.125 116 L CA 0.651 55.536 54.840 0.076 0.000 0.835 116 L CB -0.350 41.752 42.059 0.073 0.000 0.953 116 L HN 0.384 nan 8.230 nan 0.000 0.454 117 T N -0.247 114.336 114.554 0.048 0.000 2.674 117 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 117 T C 1.694 176.416 174.700 0.037 0.000 1.039 117 T CA 1.469 63.591 62.100 0.036 0.000 1.150 117 T CB -0.214 68.674 68.868 0.033 0.000 0.864 117 T HN 0.352 nan 8.240 nan 0.000 0.427 118 N N 1.398 120.128 118.700 0.049 0.000 2.331 118 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 118 N C 2.125 177.660 175.510 0.043 0.000 1.019 118 N CA 0.963 54.043 53.050 0.050 0.000 0.881 118 N CB -0.279 38.251 38.487 0.072 0.000 0.972 118 N HN 0.397 nan 8.380 nan 0.000 0.435 119 A N 1.266 124.113 122.820 0.045 0.000 1.972 119 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 119 A C 2.392 179.984 177.584 0.013 0.000 1.169 119 A CA 1.667 53.722 52.037 0.030 0.000 0.635 119 A CB -0.485 18.538 19.000 0.038 0.000 0.810 119 A HN 0.315 nan 8.150 nan 0.000 0.446 120 A N -0.061 122.769 122.820 0.015 0.000 1.929 120 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 120 A C 2.064 179.652 177.584 0.007 0.000 1.176 120 A CA 1.566 53.607 52.037 0.007 0.000 0.628 120 A CB -0.371 18.634 19.000 0.008 0.000 0.816 120 A HN 0.533 nan 8.150 nan 0.000 0.444 121 K N 0.049 120.457 120.400 0.014 0.000 2.063 121 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 121 K C 1.928 178.535 176.600 0.012 0.000 1.048 121 K CA 1.752 58.047 56.287 0.014 0.000 0.928 121 K CB -0.231 32.281 32.500 0.019 0.000 0.713 121 K HN 0.629 nan 8.250 nan 0.000 0.442 122 E N 0.516 120.724 120.200 0.013 0.000 2.051 122 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 122 E C 2.126 178.729 176.600 0.004 0.000 0.991 122 E CA 1.396 57.803 56.400 0.010 0.000 0.799 122 E CB -0.116 29.590 29.700 0.010 0.000 0.748 122 E HN 0.043 nan 8.360 nan 0.000 0.449 123 V N 1.339 121.252 119.914 -0.001 0.000 2.332 123 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 123 V C 1.497 177.590 176.094 -0.002 0.000 1.055 123 V CA 1.077 63.374 62.300 -0.005 0.000 1.038 123 V CB -0.235 31.582 31.823 -0.011 0.000 0.651 123 V HN 0.065 nan 8.190 nan 0.000 0.450 124 V N 1.243 121.157 119.914 -0.001 0.000 1.973 124 V HA 0.487 4.607 4.120 -0.000 0.000 0.255 124 V C 1.223 177.320 176.094 0.005 0.000 1.605 124 V CA 1.041 63.341 62.300 -0.000 0.000 1.542 124 V CB -0.430 31.391 31.823 -0.003 0.000 1.504 124 V HN 0.485 nan 8.190 nan 0.000 0.505 125 G N 1.101 109.905 108.800 0.007 0.000 2.310 125 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.185 125 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.185 125 G C 1.068 175.976 174.900 0.012 0.000 1.460 125 G CA 0.681 45.788 45.100 0.011 0.000 0.660 125 G HN 0.442 nan 8.290 nan 0.000 1.081 126 T N 0.779 115.339 114.554 0.010 0.000 3.010 126 T HA 0.008 4.358 4.350 -0.000 0.000 0.252 126 T C 2.438 177.147 174.700 0.014 0.000 1.047 126 T CA 1.095 63.202 62.100 0.012 0.000 1.140 126 T CB -0.266 68.607 68.868 0.009 0.000 0.885 126 T HN 0.344 nan 8.240 nan 0.000 0.464 127 C N 2.142 121.447 119.300 0.009 0.000 2.382 127 C HA -0.151 4.309 4.460 -0.000 0.000 0.281 127 C C 2.956 177.956 174.990 0.016 0.000 1.191 127 C CA 1.390 60.410 59.018 0.004 0.000 1.772 127 C CB -1.604 26.130 27.740 -0.010 0.000 2.013 127 C HN 0.515 nan 8.230 nan 0.000 0.437 128 T N 1.469 116.037 114.554 0.023 0.000 2.803 128 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 128 T C 1.385 176.148 174.700 0.104 0.000 1.052 128 T CA 1.717 63.858 62.100 0.069 0.000 1.136 128 T CB -0.512 68.395 68.868 0.065 0.000 0.864 128 T HN 0.755 nan 8.240 nan 0.000 0.467 129 S N 0.488 116.224 115.700 0.060 0.000 2.930 129 S HA 0.425 4.895 4.470 -0.000 0.000 0.257 129 S C 0.867 175.492 174.600 0.041 0.000 1.208 129 S CA -0.240 57.988 58.200 0.047 0.000 1.233 129 S CB -0.547 62.670 63.200 0.028 0.000 0.900 129 S HN 0.427 nan 8.310 nan 0.000 0.472 130 L N -1.233 120.027 121.223 0.061 0.000 2.481 130 L HA 0.435 4.775 4.340 -0.000 0.000 0.253 130 L C 1.269 178.183 176.870 0.072 0.000 1.071 130 L CA 0.172 55.039 54.840 0.044 0.000 1.189 130 L CB 0.112 42.187 42.059 0.027 0.000 2.356 130 L HN 0.502 nan 8.230 nan 0.000 0.545 131 G N 0.928 109.814 108.800 0.143 0.000 2.207 131 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.193 131 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.193 131 G C -0.305 174.632 174.900 0.062 0.000 1.050 131 G CA -0.288 44.992 45.100 0.301 0.000 0.780 131 G HN -0.031 nan 8.290 nan 0.000 0.504 132 V N 2.686 122.581 119.914 -0.032 0.000 2.221 132 V HA 0.358 4.478 4.120 -0.000 0.000 0.258 132 V C 0.985 176.933 176.094 -0.244 0.000 1.179 132 V CA 0.019 62.242 62.300 -0.128 0.000 1.022 132 V CB 0.243 32.031 31.823 -0.059 0.000 1.228 132 V HN 0.347 nan 8.190 nan 0.000 0.487 133 T N 5.789 120.071 114.554 -0.453 0.000 2.930 133 T HA 0.481 4.831 4.350 -0.000 0.000 0.306 133 T C 0.104 174.645 174.700 -0.265 0.000 1.045 133 T CA 0.317 62.095 62.100 -0.537 0.000 1.134 133 T CB 0.732 69.149 68.868 -0.752 0.000 0.961 133 T HN 0.355 nan 8.240 nan 0.000 0.545 134 I N 2.431 122.881 120.570 -0.200 0.000 2.562 134 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 134 I C 0.458 176.519 176.117 -0.093 0.000 1.003 134 I CA -0.850 60.381 61.300 -0.114 0.000 1.127 134 I CB 1.759 39.712 38.000 -0.079 0.000 1.304 134 I HN 0.758 nan 8.210 nan 0.000 0.446 135 E N 0.000 120.162 120.200 -0.064 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 -0.046 0.000 0.976 135 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440