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 1s72_1_I DATA FIRST_RESID 71 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 71 G C 0.000 174.897 174.900 -0.006 0.000 0.000 71 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 72 V N 2.806 122.716 119.914 -0.007 0.000 2.902 72 V HA 0.104 4.224 4.120 0.000 0.000 0.297 72 V C -1.165 174.923 176.094 -0.011 0.000 1.230 72 V CA -0.014 62.280 62.300 -0.011 0.000 1.344 72 V CB 0.073 31.885 31.823 -0.017 0.000 0.889 72 V HN 0.677 nan 8.190 nan 0.000 0.515 73 P HA 0.058 nan 4.420 nan 0.000 0.264 73 P C -2.278 175.016 177.300 -0.010 0.000 1.179 73 P CA -0.713 62.382 63.100 -0.009 0.000 0.763 73 P CB -0.323 31.372 31.700 -0.008 0.000 0.806 74 P HA -0.043 nan 4.420 nan 0.000 0.278 74 P C 0.834 178.131 177.300 -0.006 0.000 1.270 74 P CA 0.176 63.273 63.100 -0.005 0.000 0.800 74 P CB 0.175 31.874 31.700 -0.002 0.000 1.142 75 T N -0.257 114.294 114.554 -0.004 0.000 2.781 75 T HA -0.027 4.323 4.350 0.000 0.000 0.252 75 T C 1.994 176.695 174.700 0.001 0.000 1.039 75 T CA 1.549 63.647 62.100 -0.004 0.000 1.147 75 T CB -1.112 67.754 68.868 -0.003 0.000 0.865 75 T HN 0.483 nan 8.240 nan 0.000 0.423 76 A N 1.567 124.389 122.820 0.004 0.000 2.054 76 A HA -0.250 4.070 4.320 0.000 0.000 0.223 76 A C 2.120 179.713 177.584 0.014 0.000 1.169 76 A CA 2.036 54.079 52.037 0.009 0.000 0.655 76 A CB -0.606 18.400 19.000 0.009 0.000 0.812 76 A HN 0.624 nan 8.150 nan 0.000 0.462 77 E N -0.565 119.641 120.200 0.011 0.000 2.038 77 E HA 0.062 4.412 4.350 0.000 0.000 0.190 77 E C 1.922 178.529 176.600 0.013 0.000 0.967 77 E CA 0.619 57.027 56.400 0.013 0.000 0.816 77 E CB -0.279 29.425 29.700 0.008 0.000 0.784 77 E HN 0.531 nan 8.360 nan 0.000 0.456 78 L N 1.142 122.367 121.223 0.003 0.000 2.137 78 L HA -0.265 4.075 4.340 0.000 0.000 0.213 78 L C 2.329 179.203 176.870 0.007 0.000 1.085 78 L CA 1.044 55.883 54.840 -0.001 0.000 0.760 78 L CB -0.478 41.572 42.059 -0.014 0.000 0.893 78 L HN 0.234 nan 8.230 nan 0.000 0.434 79 I N -0.376 120.200 120.570 0.010 0.000 2.130 79 I HA -0.271 3.899 4.170 0.000 0.000 0.234 79 I C 2.371 178.511 176.117 0.038 0.000 1.067 79 I CA 1.194 62.503 61.300 0.016 0.000 1.339 79 I CB -0.320 37.686 38.000 0.010 0.000 1.073 79 I HN 0.107 nan 8.210 nan 0.000 0.405 80 K N 0.738 121.166 120.400 0.048 0.000 2.374 80 K HA -0.234 4.086 4.320 0.000 0.000 0.202 80 K C 1.315 177.974 176.600 0.098 0.000 1.044 80 K CA 1.392 57.731 56.287 0.086 0.000 0.933 80 K CB -0.210 32.335 32.500 0.076 0.000 0.745 80 K HN 0.380 nan 8.250 nan 0.000 0.474 81 D N 0.581 121.018 120.400 0.062 0.000 2.121 81 D HA -0.093 4.547 4.640 0.000 0.000 0.209 81 D C 1.634 177.971 176.300 0.062 0.000 0.981 81 D CA 1.016 55.046 54.000 0.051 0.000 0.875 81 D CB -0.315 40.501 40.800 0.027 0.000 1.016 81 D HN 0.196 nan 8.370 nan 0.000 0.452 82 E N 0.977 121.207 120.200 0.049 0.000 2.171 82 E HA -0.183 4.167 4.350 0.000 0.000 0.197 82 E C 1.920 178.572 176.600 0.086 0.000 0.997 82 E CA 1.168 57.597 56.400 0.048 0.000 0.810 82 E CB -0.114 29.603 29.700 0.029 0.000 0.738 82 E HN 0.198 nan 8.360 nan 0.000 0.467 83 A N 0.248 123.141 122.820 0.122 0.000 1.968 83 A HA 0.119 4.439 4.320 0.000 0.000 0.217 83 A C 2.145 179.979 177.584 0.416 0.000 1.169 83 A CA 1.375 53.544 52.037 0.220 0.000 0.638 83 A CB -0.461 18.629 19.000 0.150 0.000 0.812 83 A HN 0.396 nan 8.150 nan 0.000 0.446 84 G N -2.891 106.067 108.800 0.262 0.000 2.175 84 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 84 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 84 G C -0.032 174.869 174.900 0.001 0.000 0.982 84 G CA 0.217 45.375 45.100 0.097 0.000 0.641 84 G HN 0.369 nan 8.290 nan 0.000 0.527 85 F N 1.344 121.299 119.950 0.007 0.000 2.399 85 F HA 0.600 5.127 4.527 0.000 0.000 0.334 85 F C 1.401 177.205 175.800 0.007 0.000 1.097 85 F CA -0.609 57.396 58.000 0.009 0.000 1.076 85 F CB 1.327 40.335 39.000 0.014 0.000 1.162 85 F HN 0.141 nan 8.300 nan 0.000 0.495 86 E N 0.122 120.402 120.200 0.132 0.000 2.057 86 E HA 0.046 4.396 4.350 0.000 0.000 0.190 86 E C 0.256 176.908 176.600 0.086 0.000 0.969 86 E CA 0.740 57.188 56.400 0.080 0.000 0.812 86 E CB -0.110 29.611 29.700 0.034 0.000 0.777 86 E HN 0.502 nan 8.360 nan 0.000 0.455 87 T N 0.078 114.690 114.554 0.097 0.000 2.912 87 T HA 0.513 4.863 4.350 0.000 0.000 0.280 87 T C 0.492 175.245 174.700 0.090 0.000 0.989 87 T CA -0.416 61.729 62.100 0.075 0.000 0.995 87 T CB 1.542 70.445 68.868 0.059 0.000 1.077 87 T HN 0.241 nan 8.240 nan 0.000 0.531 88 G N 0.592 109.424 108.800 0.053 0.000 2.945 88 G HA2 0.574 4.534 3.960 0.000 0.000 0.156 88 G HA3 0.574 4.534 3.960 0.000 0.000 0.156 88 G C -0.495 174.418 174.900 0.022 0.000 1.375 88 G CA -0.536 44.584 45.100 0.033 0.000 1.039 88 G HN 0.868 nan 8.290 nan 0.000 0.586 89 S N -1.663 114.037 115.700 -0.001 0.000 2.513 89 S HA 0.568 5.038 4.470 0.000 0.000 0.299 89 S C 0.895 175.484 174.600 -0.017 0.000 1.087 89 S CA 0.117 58.309 58.200 -0.013 0.000 1.012 89 S CB 1.710 64.887 63.200 -0.038 0.000 1.044 89 S HN 0.985 nan 8.310 nan 0.000 0.485 90 G N 0.359 109.148 108.800 -0.018 0.000 2.511 90 G HA2 0.168 4.128 3.960 0.000 0.000 0.217 90 G HA3 0.168 4.128 3.960 0.000 0.000 0.217 90 G C 0.165 175.047 174.900 -0.030 0.000 1.133 90 G CA -0.010 45.079 45.100 -0.018 0.000 0.792 90 G HN 0.816 nan 8.290 nan 0.000 0.539 91 E N 1.155 121.327 120.200 -0.046 0.000 3.074 91 E HA 0.173 4.523 4.350 0.000 0.000 0.287 91 E C -2.743 173.800 176.600 -0.095 0.000 1.194 91 E CA -1.741 54.623 56.400 -0.060 0.000 0.836 91 E CB 1.896 31.561 29.700 -0.058 0.000 1.468 91 E HN 0.184 nan 8.360 nan 0.000 0.383 92 P HA -0.183 nan 4.420 nan 0.000 0.271 92 P C 0.559 177.739 177.300 -0.201 0.000 1.228 92 P CA 0.508 63.534 63.100 -0.124 0.000 0.797 92 P CB 1.133 32.794 31.700 -0.064 0.000 0.914 93 Q N -1.410 118.204 119.800 -0.309 0.000 2.858 93 Q HA -0.321 4.019 4.340 0.000 0.000 0.191 93 Q C 1.718 177.254 176.000 -0.773 0.000 2.796 93 Q CA 2.322 57.841 55.803 -0.473 0.000 0.359 93 Q CB -1.508 27.121 28.738 -0.181 0.000 0.330 93 Q HN 0.590 nan 8.270 nan 0.000 0.511 94 E N 0.344 120.276 120.200 -0.448 0.000 2.028 94 E HA -0.086 4.264 4.350 0.000 0.000 0.191 94 E C -0.277 176.072 176.600 -0.419 0.000 0.988 94 E CA 1.314 57.500 56.400 -0.355 0.000 0.799 94 E CB 0.153 29.738 29.700 -0.191 0.000 0.755 94 E HN 0.340 nan 8.360 nan 0.000 0.447 95 D N 0.519 120.706 120.400 -0.356 0.000 2.477 95 D HA 0.137 4.777 4.640 0.000 0.000 0.239 95 D C -0.941 175.227 176.300 -0.220 0.000 1.102 95 D CA -0.231 53.629 54.000 -0.234 0.000 0.901 95 D CB 0.195 40.928 40.800 -0.110 0.000 1.026 95 D HN -0.001 nan 8.370 nan 0.000 0.515 96 F N 1.018 120.939 119.950 -0.048 0.000 2.519 96 F HA -0.028 4.499 4.527 -0.000 0.000 0.375 96 F C 1.751 177.482 175.800 -0.116 0.000 1.084 96 F CA -0.404 57.549 58.000 -0.079 0.000 1.147 96 F CB 0.788 39.748 39.000 -0.068 0.000 1.088 96 F HN 0.121 nan 8.300 nan 0.000 0.555 97 V N 3.071 122.976 119.914 -0.015 0.000 3.506 97 V HA 0.318 4.438 4.120 0.000 0.000 0.263 97 V C 0.812 176.514 176.094 -0.653 0.000 1.203 97 V CA 0.710 62.895 62.300 -0.192 0.000 1.133 97 V CB -0.700 31.036 31.823 -0.146 0.000 0.802 97 V HN 0.807 nan 8.190 nan 0.000 0.459 98 A N -0.781 121.739 122.820 -0.499 0.000 2.586 98 A HA 0.669 4.989 4.320 0.000 0.000 0.291 98 A C -2.076 175.349 177.584 -0.264 0.000 1.062 98 A CA -0.641 50.994 52.037 -0.670 0.000 0.666 98 A CB 1.386 19.779 19.000 -1.011 0.000 1.281 98 A HN 0.101 nan 8.150 nan 0.000 0.421 99 D N -0.061 120.237 120.400 -0.170 0.000 2.477 99 D HA 0.761 5.401 4.640 0.000 0.000 0.234 99 D C -1.130 175.139 176.300 -0.053 0.000 1.048 99 D CA -0.120 53.817 54.000 -0.104 0.000 0.959 99 D CB 1.934 42.679 40.800 -0.091 0.000 1.408 99 D HN 0.456 nan 8.370 nan 0.000 0.496 100 L N 1.024 122.219 121.223 -0.047 0.000 2.505 100 L HA 0.239 4.579 4.340 0.000 0.000 0.266 100 L C 0.426 177.282 176.870 -0.024 0.000 0.954 100 L CA -0.858 53.969 54.840 -0.022 0.000 0.852 100 L CB 2.077 44.126 42.059 -0.017 0.000 1.282 100 L HN 0.434 nan 8.230 nan 0.000 0.403 101 S N 1.321 117.013 115.700 -0.014 0.000 2.580 101 S HA 0.176 4.646 4.470 0.000 0.000 0.261 101 S C 1.210 175.803 174.600 -0.012 0.000 1.366 101 S CA -0.617 57.574 58.200 -0.014 0.000 0.996 101 S CB 1.192 64.388 63.200 -0.006 0.000 0.902 101 S HN 0.335 nan 8.310 nan 0.000 0.566 102 V N 1.076 120.984 119.914 -0.011 0.000 2.307 102 V HA -0.151 3.969 4.120 0.000 0.000 0.245 102 V C 2.385 178.479 176.094 -0.000 0.000 1.045 102 V CA 2.072 64.368 62.300 -0.006 0.000 1.024 102 V CB -1.105 30.716 31.823 -0.004 0.000 0.651 102 V HN 0.865 nan 8.190 nan 0.000 0.449 103 D N -0.125 120.276 120.400 0.001 0.000 2.158 103 D HA -0.248 4.392 4.640 0.000 0.000 0.197 103 D C 2.295 178.596 176.300 0.002 0.000 0.995 103 D CA 1.622 55.625 54.000 0.004 0.000 0.846 103 D CB -0.115 40.687 40.800 0.004 0.000 0.941 103 D HN 0.571 nan 8.370 nan 0.000 0.456 104 Q N 0.198 119.998 119.800 -0.000 0.000 2.061 104 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 104 Q C 2.447 178.443 176.000 -0.006 0.000 0.984 104 Q CA 0.947 56.749 55.803 -0.001 0.000 0.846 104 Q CB 0.036 28.775 28.738 0.001 0.000 0.902 104 Q HN 0.153 nan 8.270 nan 0.000 0.421 105 V N 1.176 121.087 119.914 -0.004 0.000 2.759 105 V HA -0.221 3.899 4.120 0.000 0.000 0.256 105 V C 1.827 177.920 176.094 -0.002 0.000 1.080 105 V CA 1.538 63.836 62.300 -0.005 0.000 1.101 105 V CB -0.408 31.414 31.823 -0.001 0.000 0.698 105 V HN 0.294 nan 8.190 nan 0.000 0.477 106 K N -0.249 120.155 120.400 0.005 0.000 2.103 106 K HA -0.146 4.174 4.320 0.000 0.000 0.204 106 K C 2.264 178.862 176.600 -0.003 0.000 1.052 106 K CA 1.201 57.500 56.287 0.020 0.000 0.945 106 K CB -0.137 32.379 32.500 0.026 0.000 0.722 106 K HN 0.522 nan 8.250 nan 0.000 0.443 107 Q N 0.751 120.541 119.800 -0.017 0.000 2.046 107 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 107 Q C 2.224 178.176 176.000 -0.080 0.000 0.975 107 Q CA 1.128 56.908 55.803 -0.039 0.000 0.836 107 Q CB -0.057 28.667 28.738 -0.023 0.000 0.896 107 Q HN 0.285 nan 8.270 nan 0.000 0.428 108 I N 0.688 121.222 120.570 -0.060 0.000 2.163 108 I HA -0.324 3.846 4.170 0.000 0.000 0.243 108 I C 2.413 178.455 176.117 -0.126 0.000 1.085 108 I CA 1.071 62.328 61.300 -0.072 0.000 1.347 108 I CB -0.431 37.546 38.000 -0.039 0.000 1.044 108 I HN 0.209 nan 8.210 nan 0.000 0.408 109 A N 0.288 123.045 122.820 -0.106 0.000 1.917 109 A HA -0.271 4.049 4.320 0.000 0.000 0.219 109 A C 2.146 179.397 177.584 -0.556 0.000 1.182 109 A CA 1.934 53.897 52.037 -0.123 0.000 0.633 109 A CB -0.672 18.350 19.000 0.037 0.000 0.819 109 A HN 0.503 nan 8.150 nan 0.000 0.448 110 E N -0.696 119.122 120.200 -0.637 0.000 2.150 110 E HA -0.210 4.140 4.350 0.000 0.000 0.193 110 E C 2.151 178.304 176.600 -0.745 0.000 0.985 110 E CA 1.260 56.977 56.400 -1.139 0.000 0.814 110 E CB -0.152 29.401 29.700 -0.246 0.000 0.752 110 E HN 0.767 nan 8.360 nan 0.000 0.466 111 Q N 0.093 119.668 119.800 -0.374 0.000 2.331 111 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 111 Q C 1.385 177.291 176.000 -0.156 0.000 0.944 111 Q CA 0.602 56.290 55.803 -0.192 0.000 0.892 111 Q CB 0.334 29.005 28.738 -0.111 0.000 0.983 111 Q HN 0.032 nan 8.270 nan 0.000 0.482 112 K N -0.456 119.827 120.400 -0.195 0.000 2.358 112 K HA 0.059 4.379 4.320 0.000 0.000 0.197 112 K C 0.895 177.488 176.600 -0.012 0.000 1.025 112 K CA -0.068 56.169 56.287 -0.083 0.000 1.104 112 K CB 0.422 32.888 32.500 -0.056 0.000 0.855 112 K HN 0.224 nan 8.250 nan 0.000 0.531 113 H N 1.531 120.590 119.070 -0.019 0.000 2.394 113 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 113 H C -0.759 174.547 175.328 -0.036 0.000 1.113 113 H CA 1.052 57.084 56.048 -0.028 0.000 1.277 113 H CB -1.382 28.366 29.762 -0.023 0.000 1.370 113 H HN 0.264 nan 8.280 nan 0.000 0.506 114 P HA -0.080 nan 4.420 nan 0.000 0.219 114 P C 0.603 177.910 177.300 0.011 0.000 1.150 114 P CA 1.335 64.456 63.100 0.035 0.000 0.814 114 P CB 0.273 31.987 31.700 0.023 0.000 0.787 115 D N -0.579 119.827 120.400 0.010 0.000 2.354 115 D HA 0.116 4.756 4.640 0.000 0.000 0.209 115 D C 1.057 177.355 176.300 -0.003 0.000 1.015 115 D CA 0.242 54.242 54.000 -0.001 0.000 0.867 115 D CB 0.296 41.094 40.800 -0.004 0.000 0.933 115 D HN 0.254 nan 8.370 nan 0.000 0.520 116 L N 0.701 121.928 121.223 0.007 0.000 2.379 116 L HA 0.295 4.635 4.340 0.000 0.000 0.269 116 L C 1.330 178.174 176.870 -0.043 0.000 1.084 116 L CA -0.499 54.341 54.840 -0.000 0.000 0.802 116 L CB 1.709 43.790 42.059 0.037 0.000 1.175 116 L HN -0.258 nan 8.230 nan 0.000 0.448 117 L N 0.958 122.149 121.223 -0.054 0.000 2.628 117 L HA 0.102 4.442 4.340 0.000 0.000 0.229 117 L C 0.743 177.512 176.870 -0.169 0.000 1.137 117 L CA -0.037 54.737 54.840 -0.110 0.000 0.909 117 L CB 0.080 42.106 42.059 -0.055 0.000 1.137 117 L HN 0.687 nan 8.230 nan 0.000 0.470 118 S N -2.055 113.581 115.700 -0.107 0.000 2.562 118 S HA 0.191 4.661 4.470 0.000 0.000 0.275 118 S C 0.413 174.924 174.600 -0.148 0.000 1.281 118 S CA -0.535 57.630 58.200 -0.057 0.000 1.045 118 S CB 0.705 63.918 63.200 0.020 0.000 0.962 118 S HN 0.116 nan 8.310 nan 0.000 0.503 119 Y N 0.354 120.642 120.300 -0.020 0.000 2.544 119 Y HA 0.216 4.766 4.550 -0.000 0.000 0.286 119 Y C 0.472 176.342 175.900 -0.050 0.000 1.141 119 Y CA 0.048 58.128 58.100 -0.033 0.000 1.299 119 Y CB 0.102 38.548 38.460 -0.023 0.000 1.030 119 Y HN 0.585 nan 8.280 nan 0.000 0.543 120 D N -1.127 119.318 120.400 0.076 0.000 2.527 120 D HA 0.288 4.928 4.640 0.000 0.000 0.233 120 D C 0.731 177.019 176.300 -0.020 0.000 1.063 120 D CA -0.508 53.503 54.000 0.019 0.000 0.880 120 D CB 2.054 42.878 40.800 0.041 0.000 1.457 120 D HN -0.040 nan 8.370 nan 0.000 0.475 121 L N 0.312 121.509 121.223 -0.043 0.000 2.362 121 L HA -0.097 4.243 4.340 0.000 0.000 0.219 121 L C 2.102 179.002 176.870 0.049 0.000 1.134 121 L CA 0.923 55.760 54.840 -0.006 0.000 0.807 121 L CB -0.409 41.653 42.059 0.005 0.000 0.927 121 L HN 0.360 nan 8.230 nan 0.000 0.447 122 T N -0.504 114.068 114.554 0.031 0.000 2.701 122 T HA -0.104 4.246 4.350 0.000 0.000 0.263 122 T C 1.746 176.469 174.700 0.039 0.000 1.040 122 T CA 1.327 63.447 62.100 0.033 0.000 1.147 122 T CB -0.169 68.714 68.868 0.026 0.000 0.865 122 T HN 0.356 nan 8.240 nan 0.000 0.426 123 N N 1.598 120.323 118.700 0.042 0.000 2.188 123 N HA -0.009 4.731 4.740 0.000 0.000 0.184 123 N C 2.228 177.766 175.510 0.047 0.000 1.018 123 N CA 1.180 54.257 53.050 0.045 0.000 0.858 123 N CB -0.425 38.097 38.487 0.058 0.000 0.989 123 N HN 0.376 nan 8.380 nan 0.000 0.426 124 A N 1.428 124.282 122.820 0.058 0.000 1.940 124 A HA -0.063 4.257 4.320 0.000 0.000 0.219 124 A C 2.431 180.056 177.584 0.069 0.000 1.176 124 A CA 1.944 54.031 52.037 0.083 0.000 0.631 124 A CB -0.691 18.410 19.000 0.168 0.000 0.814 124 A HN 0.346 nan 8.150 nan 0.000 0.446 125 A N -0.048 122.811 122.820 0.064 0.000 1.845 125 A HA -0.163 4.157 4.320 0.000 0.000 0.215 125 A C 2.079 179.681 177.584 0.030 0.000 1.195 125 A CA 1.779 53.843 52.037 0.044 0.000 0.616 125 A CB -0.533 18.491 19.000 0.040 0.000 0.832 125 A HN 0.531 nan 8.150 nan 0.000 0.443 126 K N -0.102 120.316 120.400 0.030 0.000 2.113 126 K HA -0.215 4.105 4.320 0.000 0.000 0.208 126 K C 1.952 178.565 176.600 0.023 0.000 1.047 126 K CA 1.779 58.080 56.287 0.024 0.000 0.928 126 K CB -0.228 32.288 32.500 0.025 0.000 0.716 126 K HN 0.666 nan 8.250 nan 0.000 0.446 127 E N 0.377 120.593 120.200 0.026 0.000 2.007 127 E HA -0.168 4.182 4.350 0.000 0.000 0.194 127 E C 2.152 178.762 176.600 0.017 0.000 0.999 127 E CA 1.495 57.909 56.400 0.022 0.000 0.811 127 E CB -0.174 29.541 29.700 0.026 0.000 0.762 127 E HN 0.022 nan 8.360 nan 0.000 0.450 128 V N 1.470 121.394 119.914 0.016 0.000 2.282 128 V HA -0.243 3.877 4.120 0.000 0.000 0.249 128 V C 2.428 178.527 176.094 0.008 0.000 1.057 128 V CA 1.502 63.806 62.300 0.008 0.000 1.032 128 V CB -0.564 31.260 31.823 0.003 0.000 0.645 128 V HN 0.137 nan 8.190 nan 0.000 0.447 129 V N 1.014 120.934 119.914 0.010 0.000 2.944 129 V HA -0.185 3.935 4.120 0.000 0.000 0.265 129 V C 2.205 178.307 176.094 0.012 0.000 1.125 129 V CA 1.912 64.217 62.300 0.009 0.000 1.145 129 V CB -1.098 30.731 31.823 0.010 0.000 0.725 129 V HN 0.649 nan 8.190 nan 0.000 0.510 130 G N -1.677 107.130 108.800 0.013 0.000 3.088 130 G HA2 0.008 3.968 3.960 0.000 0.000 0.217 130 G HA3 0.008 3.968 3.960 0.000 0.000 0.217 130 G C 1.267 176.174 174.900 0.012 0.000 1.159 130 G CA 0.759 45.868 45.100 0.014 0.000 0.760 130 G HN 0.477 nan 8.290 nan 0.000 0.550 131 T N -0.615 113.945 114.554 0.010 0.000 2.985 131 T HA 0.034 4.384 4.350 0.000 0.000 0.254 131 T C 2.097 176.801 174.700 0.007 0.000 1.021 131 T CA 0.188 62.293 62.100 0.008 0.000 0.957 131 T CB 0.146 69.017 68.868 0.005 0.000 1.047 131 T HN 0.328 nan 8.240 nan 0.000 0.511 132 C N 1.431 120.737 119.300 0.009 0.000 2.564 132 C HA 0.044 4.504 4.460 0.000 0.000 0.281 132 C C 2.698 177.702 174.990 0.024 0.000 1.314 132 C CA 0.363 59.386 59.018 0.008 0.000 1.706 132 C CB -1.136 26.605 27.740 0.002 0.000 2.109 132 C HN 0.440 nan 8.230 nan 0.000 0.502 133 T N 1.810 116.387 114.554 0.038 0.000 3.155 133 T HA -0.079 4.271 4.350 0.000 0.000 0.264 133 T C 1.483 176.212 174.700 0.048 0.000 1.160 133 T CA 1.384 63.529 62.100 0.075 0.000 1.075 133 T CB -0.410 68.505 68.868 0.078 0.000 0.921 133 T HN 0.746 nan 8.240 nan 0.000 0.533 134 S N 0.397 116.110 115.700 0.022 0.000 2.557 134 S HA 0.339 4.809 4.470 0.000 0.000 0.223 134 S C 0.887 175.483 174.600 -0.006 0.000 0.969 134 S CA -0.451 57.752 58.200 0.004 0.000 0.927 134 S CB -0.173 63.029 63.200 0.003 0.000 0.806 134 S HN 0.464 nan 8.310 nan 0.000 0.489 135 L N 0.359 121.581 121.223 -0.001 0.000 3.519 135 L HA 0.468 4.808 4.340 0.000 0.000 0.323 135 L C 1.031 177.891 176.870 -0.017 0.000 1.289 135 L CA -0.040 54.792 54.840 -0.013 0.000 1.039 135 L CB 0.305 42.359 42.059 -0.009 0.000 1.438 135 L HN 0.390 nan 8.230 nan 0.000 0.619 136 G N 1.257 110.063 108.800 0.010 0.000 2.198 136 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 136 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 136 G C -0.084 174.886 174.900 0.116 0.000 1.042 136 G CA 0.189 45.332 45.100 0.071 0.000 0.791 136 G HN 0.139 nan 8.290 nan 0.000 0.502 137 V N 1.922 121.883 119.914 0.080 0.000 2.239 137 V HA 0.386 4.506 4.120 0.000 0.000 0.267 137 V C 1.026 177.116 176.094 -0.006 0.000 1.056 137 V CA -0.036 62.259 62.300 -0.008 0.000 0.830 137 V CB 0.545 32.346 31.823 -0.037 0.000 1.090 137 V HN 0.423 nan 8.190 nan 0.000 0.459 138 T N 4.984 119.489 114.554 -0.082 0.000 2.802 138 T HA 0.563 4.913 4.350 0.000 0.000 0.305 138 T C 0.067 174.684 174.700 -0.139 0.000 1.053 138 T CA 0.084 62.057 62.100 -0.212 0.000 1.058 138 T CB 1.021 69.578 68.868 -0.518 0.000 0.988 138 T HN 0.384 nan 8.240 nan 0.000 0.539 139 I N 0.701 121.194 120.570 -0.128 0.000 2.740 139 I HA 0.577 4.747 4.170 0.000 0.000 0.303 139 I C -0.044 176.020 176.117 -0.088 0.000 1.044 139 I CA -0.956 60.295 61.300 -0.082 0.000 1.064 139 I CB 2.158 40.127 38.000 -0.050 0.000 1.249 139 I HN 0.732 nan 8.210 nan 0.000 0.433 140 E N 0.000 120.163 120.200 -0.062 0.000 2.725 140 E HA 0.000 4.350 4.350 0.000 0.000 0.291 140 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 140 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440