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 1vq5_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 0.000 174.900 174.900 -0.000 0.000 0.000 71 G CA 0.000 45.100 45.100 0.000 0.000 0.000 72 V N 4.528 124.442 119.914 -0.000 0.000 2.902 72 V HA 0.125 4.245 4.120 -0.000 0.000 0.297 72 V C -1.245 174.847 176.094 -0.003 0.000 1.230 72 V CA 0.004 62.303 62.300 -0.002 0.000 1.344 72 V CB 0.002 31.823 31.823 -0.004 0.000 0.889 72 V HN 0.576 nan 8.190 nan 0.000 0.515 73 P HA 0.035 nan 4.420 nan 0.000 0.266 73 P C -2.330 174.967 177.300 -0.004 0.000 1.180 73 P CA -0.688 62.411 63.100 -0.002 0.000 0.765 73 P CB -0.420 31.279 31.700 -0.001 0.000 0.806 74 P HA -0.044 nan 4.420 nan 0.000 0.270 74 P C 0.926 178.222 177.300 -0.006 0.000 1.227 74 P CA 0.128 63.226 63.100 -0.004 0.000 0.788 74 P CB 0.230 31.930 31.700 -0.001 0.000 0.926 75 T N 1.337 115.886 114.554 -0.008 0.000 2.622 75 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 75 T C 1.953 176.650 174.700 -0.005 0.000 1.047 75 T CA 2.302 64.396 62.100 -0.011 0.000 1.159 75 T CB -1.096 67.764 68.868 -0.013 0.000 0.863 75 T HN 0.551 nan 8.240 nan 0.000 0.422 76 A N 1.399 124.218 122.820 -0.001 0.000 2.001 76 A HA -0.325 3.995 4.320 -0.000 0.000 0.224 76 A C 2.155 179.744 177.584 0.009 0.000 1.203 76 A CA 2.481 54.520 52.037 0.004 0.000 0.667 76 A CB -0.775 18.229 19.000 0.006 0.000 0.823 76 A HN 0.657 nan 8.150 nan 0.000 0.473 77 E N -0.627 119.578 120.200 0.008 0.000 2.033 77 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 77 E C 1.920 178.527 176.600 0.011 0.000 0.979 77 E CA 0.785 57.192 56.400 0.012 0.000 0.802 77 E CB -0.281 29.424 29.700 0.008 0.000 0.763 77 E HN 0.577 nan 8.360 nan 0.000 0.449 78 L N 0.938 122.163 121.223 0.003 0.000 2.211 78 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 78 L C 2.166 179.039 176.870 0.004 0.000 1.092 78 L CA 0.987 55.826 54.840 -0.001 0.000 0.767 78 L CB -0.404 41.649 42.059 -0.011 0.000 0.894 78 L HN 0.244 nan 8.230 nan 0.000 0.437 79 I N -0.806 119.768 120.570 0.006 0.000 2.296 79 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 79 I C 2.206 178.344 176.117 0.036 0.000 1.087 79 I CA 0.829 62.135 61.300 0.010 0.000 1.393 79 I CB -0.207 37.792 38.000 -0.002 0.000 1.093 79 I HN 0.083 nan 8.210 nan 0.000 0.421 80 K N 0.987 121.412 120.400 0.043 0.000 2.442 80 K HA -0.154 4.166 4.320 -0.000 0.000 0.199 80 K C 1.044 177.688 176.600 0.074 0.000 1.044 80 K CA 0.933 57.264 56.287 0.073 0.000 0.941 80 K CB -0.139 32.396 32.500 0.059 0.000 0.759 80 K HN 0.424 nan 8.250 nan 0.000 0.472 81 D N 0.995 121.424 120.400 0.048 0.000 2.306 81 D HA -0.078 4.562 4.640 -0.000 0.000 0.239 81 D C 1.535 177.862 176.300 0.045 0.000 1.105 81 D CA 0.747 54.769 54.000 0.036 0.000 0.950 81 D CB -0.303 40.509 40.800 0.020 0.000 1.036 81 D HN 0.137 nan 8.370 nan 0.000 0.428 82 E N 0.955 121.177 120.200 0.037 0.000 2.333 82 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 82 E C 1.813 178.456 176.600 0.072 0.000 1.010 82 E CA 0.743 57.166 56.400 0.038 0.000 0.841 82 E CB -0.022 29.691 29.700 0.021 0.000 0.757 82 E HN 0.189 nan 8.360 nan 0.000 0.508 83 A N 0.112 122.997 122.820 0.108 0.000 1.970 83 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 83 A C 2.088 179.890 177.584 0.362 0.000 1.170 83 A CA 1.209 53.371 52.037 0.210 0.000 0.645 83 A CB -0.340 18.768 19.000 0.180 0.000 0.816 83 A HN 0.364 nan 8.150 nan 0.000 0.447 84 G N -2.799 106.117 108.800 0.193 0.000 2.176 84 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 84 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 84 G C 0.044 174.880 174.900 -0.106 0.000 0.979 84 G CA 0.429 45.539 45.100 0.015 0.000 0.641 84 G HN 0.385 nan 8.290 nan 0.000 0.530 85 F N 0.372 120.323 119.950 0.002 0.000 2.450 85 F HA 0.701 5.228 4.527 -0.000 0.000 0.328 85 F C 1.340 177.143 175.800 0.004 0.000 1.068 85 F CA -0.585 57.418 58.000 0.005 0.000 1.007 85 F CB 1.154 40.160 39.000 0.009 0.000 1.251 85 F HN 0.069 nan 8.300 nan 0.000 0.492 86 E N -0.456 119.857 120.200 0.187 0.000 2.175 86 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 86 E C -0.004 176.656 176.600 0.100 0.000 0.962 86 E CA 0.166 56.629 56.400 0.104 0.000 0.981 86 E CB -0.275 29.461 29.700 0.059 0.000 1.093 86 E HN 0.476 nan 8.360 nan 0.000 0.483 87 T N 0.854 115.467 114.554 0.098 0.000 2.860 87 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 87 T C 0.489 175.232 174.700 0.071 0.000 1.045 87 T CA -0.092 62.052 62.100 0.073 0.000 1.071 87 T CB 1.117 70.022 68.868 0.062 0.000 0.985 87 T HN 0.280 nan 8.240 nan 0.000 0.537 88 G N 0.684 109.510 108.800 0.043 0.000 2.543 88 G HA2 0.535 4.495 3.960 -0.000 0.000 0.267 88 G HA3 0.535 4.495 3.960 -0.000 0.000 0.267 88 G C -0.218 174.695 174.900 0.022 0.000 1.406 88 G CA -0.641 44.475 45.100 0.025 0.000 1.048 88 G HN 0.842 nan 8.290 nan 0.000 0.548 89 S N -1.767 113.941 115.700 0.014 0.000 2.593 89 S HA 0.542 5.012 4.470 -0.000 0.000 0.297 89 S C 1.261 175.865 174.600 0.008 0.000 1.112 89 S CA 0.091 58.297 58.200 0.011 0.000 1.043 89 S CB 1.568 64.773 63.200 0.009 0.000 1.054 89 S HN 0.969 nan 8.310 nan 0.000 0.516 90 G N 0.047 108.849 108.800 0.003 0.000 2.422 90 G HA2 0.084 4.044 3.960 -0.000 0.000 0.218 90 G HA3 0.084 4.044 3.960 -0.000 0.000 0.218 90 G C 0.183 175.080 174.900 -0.005 0.000 1.140 90 G CA 0.246 45.347 45.100 0.000 0.000 0.775 90 G HN 0.796 nan 8.290 nan 0.000 0.545 91 E N 0.649 120.842 120.200 -0.012 0.000 2.874 91 E HA 0.167 4.517 4.350 -0.000 0.000 0.320 91 E C -2.707 173.878 176.600 -0.026 0.000 1.141 91 E CA -1.634 54.755 56.400 -0.019 0.000 0.774 91 E CB 2.491 32.174 29.700 -0.029 0.000 1.542 91 E HN 0.176 nan 8.360 nan 0.000 0.380 92 P HA -0.170 nan 4.420 nan 0.000 0.270 92 P C 0.461 177.771 177.300 0.017 0.000 1.221 92 P CA 0.506 63.626 63.100 0.032 0.000 0.788 92 P CB 1.121 32.854 31.700 0.055 0.000 0.904 93 Q N -0.865 118.997 119.800 0.104 0.000 2.204 93 Q HA -0.286 4.054 4.340 -0.000 0.000 0.158 93 Q C 0.775 176.570 176.000 -0.341 0.000 0.604 93 Q CA 2.219 58.071 55.803 0.081 0.000 1.414 93 Q CB -1.214 27.587 28.738 0.105 0.000 1.448 93 Q HN 0.668 nan 8.270 nan 0.000 0.905 94 E N -0.671 119.363 120.200 -0.277 0.000 2.447 94 E HA 0.096 4.446 4.350 -0.000 0.000 0.204 94 E C -0.436 175.966 176.600 -0.330 0.000 0.977 94 E CA 0.436 56.667 56.400 -0.280 0.000 0.950 94 E CB 0.686 30.301 29.700 -0.142 0.000 0.975 94 E HN 0.265 nan 8.360 nan 0.000 0.496 95 D N 0.648 120.862 120.400 -0.311 0.000 2.823 95 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 95 D C -0.584 175.662 176.300 -0.091 0.000 1.257 95 D CA -0.204 53.670 54.000 -0.210 0.000 0.803 95 D CB 0.014 40.755 40.800 -0.098 0.000 1.384 95 D HN -0.023 nan 8.370 nan 0.000 0.541 96 F N -0.063 119.852 119.950 -0.059 0.000 2.633 96 F HA -0.058 4.469 4.527 -0.000 0.000 0.338 96 F C 1.853 177.575 175.800 -0.131 0.000 1.206 96 F CA -0.140 57.805 58.000 -0.093 0.000 1.378 96 F CB 0.770 39.719 39.000 -0.085 0.000 1.116 96 F HN -0.008 nan 8.300 nan 0.000 0.615 97 V N -0.462 119.441 119.914 -0.018 0.000 3.294 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.255 97 V C 0.228 175.873 176.094 -0.750 0.000 1.528 97 V CA 0.518 62.658 62.300 -0.268 0.000 1.086 97 V CB 0.399 32.075 31.823 -0.244 0.000 0.906 97 V HN 0.841 nan 8.190 nan 0.000 0.433 98 A N -0.695 121.760 122.820 -0.608 0.000 2.552 98 A HA 0.840 5.160 4.320 -0.000 0.000 0.288 98 A C -1.917 175.491 177.584 -0.295 0.000 1.193 98 A CA -0.388 51.251 52.037 -0.664 0.000 0.713 98 A CB 1.912 20.471 19.000 -0.736 0.000 1.305 98 A HN 0.125 nan 8.150 nan 0.000 0.424 99 D N -1.099 119.200 120.400 -0.170 0.000 2.610 99 D HA 0.758 5.398 4.640 -0.000 0.000 0.271 99 D C -1.363 174.893 176.300 -0.074 0.000 1.174 99 D CA -0.035 53.884 54.000 -0.135 0.000 0.949 99 D CB 1.853 42.592 40.800 -0.101 0.000 1.430 99 D HN 0.463 nan 8.370 nan 0.000 0.467 100 L N 0.274 121.452 121.223 -0.075 0.000 2.556 100 L HA 0.327 4.667 4.340 -0.000 0.000 0.257 100 L C 0.222 177.066 176.870 -0.044 0.000 0.955 100 L CA -0.813 54.000 54.840 -0.045 0.000 0.850 100 L CB 2.082 44.111 42.059 -0.049 0.000 1.398 100 L HN 0.474 nan 8.230 nan 0.000 0.412 101 S N 0.216 115.900 115.700 -0.026 0.000 2.652 101 S HA 0.417 4.887 4.470 -0.000 0.000 0.267 101 S C 0.890 175.474 174.600 -0.026 0.000 1.201 101 S CA -0.552 57.634 58.200 -0.023 0.000 0.996 101 S CB 1.401 64.594 63.200 -0.013 0.000 1.054 101 S HN 0.322 nan 8.310 nan 0.000 0.561 102 V N 1.127 121.029 119.914 -0.021 0.000 2.407 102 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 102 V C 2.228 178.314 176.094 -0.014 0.000 1.041 102 V CA 1.813 64.102 62.300 -0.019 0.000 1.040 102 V CB -0.971 30.843 31.823 -0.014 0.000 0.671 102 V HN 0.810 nan 8.190 nan 0.000 0.455 103 D N -0.087 120.307 120.400 -0.010 0.000 2.117 103 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 103 D C 2.277 178.572 176.300 -0.009 0.000 0.987 103 D CA 1.267 55.264 54.000 -0.006 0.000 0.829 103 D CB -0.124 40.674 40.800 -0.003 0.000 0.961 103 D HN 0.529 nan 8.370 nan 0.000 0.460 104 Q N 0.428 120.221 119.800 -0.011 0.000 2.045 104 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 104 Q C 2.482 178.471 176.000 -0.018 0.000 0.991 104 Q CA 1.182 56.979 55.803 -0.011 0.000 0.851 104 Q CB -0.150 28.581 28.738 -0.011 0.000 0.911 104 Q HN 0.155 nan 8.270 nan 0.000 0.418 105 V N 1.249 121.149 119.914 -0.024 0.000 2.490 105 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 105 V C 1.979 178.054 176.094 -0.032 0.000 1.061 105 V CA 1.734 64.016 62.300 -0.030 0.000 1.064 105 V CB -0.453 31.350 31.823 -0.033 0.000 0.670 105 V HN 0.307 nan 8.190 nan 0.000 0.461 106 K N -0.321 120.066 120.400 -0.022 0.000 2.148 106 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 106 K C 2.252 178.839 176.600 -0.022 0.000 1.050 106 K CA 1.288 57.565 56.287 -0.016 0.000 0.942 106 K CB -0.139 32.360 32.500 -0.001 0.000 0.724 106 K HN 0.580 nan 8.250 nan 0.000 0.446 107 Q N 0.472 120.260 119.800 -0.021 0.000 2.083 107 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 107 Q C 2.094 178.070 176.000 -0.041 0.000 0.969 107 Q CA 1.002 56.793 55.803 -0.020 0.000 0.838 107 Q CB -0.009 28.723 28.738 -0.011 0.000 0.900 107 Q HN 0.308 nan 8.270 nan 0.000 0.436 108 I N 0.858 121.400 120.570 -0.046 0.000 2.454 108 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 108 I C 2.232 178.286 176.117 -0.106 0.000 1.156 108 I CA 0.700 61.965 61.300 -0.059 0.000 1.433 108 I CB -0.316 37.657 38.000 -0.046 0.000 1.082 108 I HN 0.150 nan 8.210 nan 0.000 0.432 109 A N 0.603 123.346 122.820 -0.128 0.000 2.014 109 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 109 A C 2.138 179.434 177.584 -0.480 0.000 1.163 109 A CA 1.201 53.097 52.037 -0.234 0.000 0.652 109 A CB -0.342 18.567 19.000 -0.151 0.000 0.808 109 A HN 0.455 nan 8.150 nan 0.000 0.449 110 E N -0.347 119.699 120.200 -0.257 0.000 2.112 110 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 110 E C 2.080 178.628 176.600 -0.087 0.000 0.979 110 E CA 1.005 57.321 56.400 -0.140 0.000 0.814 110 E CB -0.163 29.556 29.700 0.032 0.000 0.762 110 E HN 0.721 nan 8.360 nan 0.000 0.460 111 Q N 0.436 120.182 119.800 -0.090 0.000 2.230 111 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 111 Q C 1.603 177.569 176.000 -0.055 0.000 0.963 111 Q CA 0.659 56.436 55.803 -0.044 0.000 0.866 111 Q CB 0.216 28.933 28.738 -0.034 0.000 0.931 111 Q HN -0.037 nan 8.270 nan 0.000 0.452 112 K N -0.253 120.073 120.400 -0.123 0.000 2.404 112 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 112 K C 1.307 177.865 176.600 -0.069 0.000 1.023 112 K CA 0.217 56.448 56.287 -0.093 0.000 1.094 112 K CB 0.194 32.634 32.500 -0.100 0.000 0.841 112 K HN 0.301 nan 8.250 nan 0.000 0.523 113 H N 1.284 120.345 119.070 -0.015 0.000 2.394 113 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 113 H C -0.789 174.520 175.328 -0.032 0.000 1.113 113 H CA 1.400 57.434 56.048 -0.024 0.000 1.277 113 H CB -1.037 28.711 29.762 -0.024 0.000 1.370 113 H HN 0.248 nan 8.280 nan 0.000 0.506 114 P HA -0.053 nan 4.420 nan 0.000 0.220 114 P C 0.640 177.951 177.300 0.017 0.000 1.152 114 P CA 1.150 64.273 63.100 0.038 0.000 0.812 114 P CB 0.252 31.968 31.700 0.027 0.000 0.792 115 D N -0.396 120.012 120.400 0.013 0.000 2.339 115 D HA 0.160 4.800 4.640 -0.000 0.000 0.217 115 D C 0.924 177.227 176.300 0.005 0.000 1.050 115 D CA 0.354 54.356 54.000 0.004 0.000 0.856 115 D CB 0.592 41.390 40.800 -0.003 0.000 0.922 115 D HN 0.276 nan 8.370 nan 0.000 0.518 116 L N 0.030 121.262 121.223 0.014 0.000 2.313 116 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 116 L C 1.309 178.189 176.870 0.018 0.000 1.010 116 L CA -0.780 54.072 54.840 0.020 0.000 0.814 116 L CB 2.041 44.114 42.059 0.023 0.000 1.304 116 L HN -0.288 nan 8.230 nan 0.000 0.441 117 L N -0.347 120.894 121.223 0.030 0.000 2.515 117 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 117 L C 1.071 177.981 176.870 0.066 0.000 1.079 117 L CA 0.035 54.893 54.840 0.029 0.000 0.857 117 L CB 0.127 42.227 42.059 0.068 0.000 1.050 117 L HN 0.710 nan 8.230 nan 0.000 0.476 118 S N -0.709 115.060 115.700 0.116 0.000 2.558 118 S HA -0.054 4.416 4.470 -0.000 0.000 0.293 118 S C 0.458 175.170 174.600 0.187 0.000 1.292 118 S CA -0.134 58.187 58.200 0.202 0.000 1.063 118 S CB 0.196 63.483 63.200 0.146 0.000 0.831 118 S HN 0.137 nan 8.310 nan 0.000 0.499 119 Y N 0.412 120.731 120.300 0.031 0.000 2.523 119 Y HA 0.262 4.812 4.550 -0.000 0.000 0.279 119 Y C 0.511 176.416 175.900 0.010 0.000 1.139 119 Y CA -0.363 57.745 58.100 0.013 0.000 1.296 119 Y CB 0.087 38.550 38.460 0.004 0.000 1.045 119 Y HN 0.614 nan 8.280 nan 0.000 0.538 120 D N -0.798 119.713 120.400 0.186 0.000 2.671 120 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 120 D C 0.921 177.315 176.300 0.155 0.000 1.114 120 D CA -0.416 53.659 54.000 0.125 0.000 0.858 120 D CB 2.169 43.028 40.800 0.097 0.000 1.544 120 D HN -0.034 nan 8.370 nan 0.000 0.471 121 L N 0.114 121.439 121.223 0.169 0.000 2.187 121 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 121 L C 2.188 179.120 176.870 0.104 0.000 1.100 121 L CA 1.075 56.044 54.840 0.216 0.000 0.765 121 L CB -0.998 41.170 42.059 0.182 0.000 0.904 121 L HN 0.374 nan 8.230 nan 0.000 0.437 122 T N 0.259 114.860 114.554 0.080 0.000 2.597 122 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 122 T C 1.761 176.487 174.700 0.044 0.000 1.053 122 T CA 1.973 64.103 62.100 0.050 0.000 1.165 122 T CB -0.350 68.544 68.868 0.042 0.000 0.863 122 T HN 0.405 nan 8.240 nan 0.000 0.427 123 N N 1.446 120.181 118.700 0.059 0.000 2.188 123 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 123 N C 2.256 177.791 175.510 0.043 0.000 1.018 123 N CA 1.163 54.245 53.050 0.052 0.000 0.858 123 N CB -0.529 38.002 38.487 0.072 0.000 0.989 123 N HN 0.415 nan 8.380 nan 0.000 0.426 124 A N 1.507 124.361 122.820 0.056 0.000 1.958 124 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 124 A C 2.440 180.011 177.584 -0.021 0.000 1.178 124 A CA 2.144 54.188 52.037 0.012 0.000 0.642 124 A CB -0.782 18.206 19.000 -0.018 0.000 0.816 124 A HN 0.361 nan 8.150 nan 0.000 0.453 125 A N -0.155 122.659 122.820 -0.010 0.000 1.855 125 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 125 A C 2.057 179.633 177.584 -0.014 0.000 1.191 125 A CA 1.767 53.792 52.037 -0.019 0.000 0.613 125 A CB -0.515 18.480 19.000 -0.009 0.000 0.829 125 A HN 0.564 nan 8.150 nan 0.000 0.442 126 K N -0.033 120.366 120.400 -0.002 0.000 2.127 126 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 126 K C 1.899 178.497 176.600 -0.003 0.000 1.047 126 K CA 1.831 58.118 56.287 -0.001 0.000 0.927 126 K CB -0.236 32.269 32.500 0.009 0.000 0.716 126 K HN 0.679 nan 8.250 nan 0.000 0.450 127 E N 0.424 120.622 120.200 -0.002 0.000 2.016 127 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 127 E C 2.178 178.769 176.600 -0.015 0.000 0.985 127 E CA 1.271 57.669 56.400 -0.004 0.000 0.802 127 E CB -0.100 29.599 29.700 -0.002 0.000 0.762 127 E HN 0.026 nan 8.360 nan 0.000 0.448 128 V N 1.529 121.428 119.914 -0.025 0.000 2.287 128 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 128 V C 2.455 178.532 176.094 -0.029 0.000 1.053 128 V CA 1.522 63.803 62.300 -0.031 0.000 1.027 128 V CB -0.602 31.195 31.823 -0.043 0.000 0.646 128 V HN 0.125 nan 8.190 nan 0.000 0.447 129 V N 1.182 121.079 119.914 -0.029 0.000 2.568 129 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 129 V C 2.547 178.625 176.094 -0.027 0.000 1.072 129 V CA 2.021 64.302 62.300 -0.033 0.000 1.084 129 V CB -1.444 30.361 31.823 -0.030 0.000 0.676 129 V HN 0.641 nan 8.190 nan 0.000 0.469 130 G N -0.796 107.994 108.800 -0.017 0.000 2.509 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 130 G C 1.427 176.323 174.900 -0.008 0.000 1.124 130 G CA 1.235 46.329 45.100 -0.009 0.000 0.776 130 G HN 0.514 nan 8.290 nan 0.000 0.547 131 T N -0.604 113.943 114.554 -0.013 0.000 3.069 131 T HA 0.072 4.422 4.350 -0.000 0.000 0.252 131 T C 2.025 176.716 174.700 -0.015 0.000 1.053 131 T CA 0.044 62.138 62.100 -0.010 0.000 0.964 131 T CB 0.117 68.979 68.868 -0.010 0.000 1.005 131 T HN 0.323 nan 8.240 nan 0.000 0.532 132 C N 1.348 120.632 119.300 -0.027 0.000 2.668 132 C HA 0.028 4.487 4.460 -0.000 0.000 0.283 132 C C 2.792 177.757 174.990 -0.042 0.000 1.317 132 C CA 0.408 59.399 59.018 -0.046 0.000 1.696 132 C CB -1.044 26.654 27.740 -0.070 0.000 2.138 132 C HN 0.426 nan 8.230 nan 0.000 0.520 133 T N 1.842 116.371 114.554 -0.042 0.000 3.077 133 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 133 T C 1.490 176.228 174.700 0.064 0.000 1.146 133 T CA 1.458 63.559 62.100 0.001 0.000 1.091 133 T CB -0.421 68.450 68.868 0.006 0.000 0.892 133 T HN 0.727 nan 8.240 nan 0.000 0.533 134 S N 0.079 115.797 115.700 0.030 0.000 2.597 134 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 134 S C 1.190 175.808 174.600 0.030 0.000 0.955 134 S CA -0.278 57.941 58.200 0.031 0.000 0.933 134 S CB -0.202 63.007 63.200 0.016 0.000 0.788 134 S HN 0.479 nan 8.310 nan 0.000 0.488 135 L N -0.667 120.577 121.223 0.034 0.000 3.316 135 L HA 0.458 4.798 4.340 -0.000 0.000 0.300 135 L C 1.094 177.993 176.870 0.047 0.000 1.128 135 L CA 0.142 54.997 54.840 0.024 0.000 1.111 135 L CB 0.382 42.440 42.059 -0.002 0.000 1.687 135 L HN 0.433 nan 8.230 nan 0.000 0.594 136 G N 1.565 110.425 108.800 0.100 0.000 2.455 136 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.169 136 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.169 136 G C -0.290 174.598 174.900 -0.021 0.000 1.074 136 G CA -0.203 45.045 45.100 0.247 0.000 0.796 136 G HN -0.002 nan 8.290 nan 0.000 0.489 137 V N 1.705 121.528 119.914 -0.152 0.000 2.294 137 V HA 0.326 4.446 4.120 -0.000 0.000 0.258 137 V C 1.271 177.159 176.094 -0.343 0.000 1.080 137 V CA 0.056 62.217 62.300 -0.233 0.000 1.128 137 V CB 0.112 31.850 31.823 -0.142 0.000 1.323 137 V HN 0.478 nan 8.190 nan 0.000 0.498 138 T N 3.019 117.201 114.554 -0.620 0.000 2.709 138 T HA 0.289 4.639 4.350 -0.000 0.000 0.345 138 T C 0.139 174.650 174.700 -0.315 0.000 1.086 138 T CA 0.735 62.455 62.100 -0.634 0.000 1.084 138 T CB 0.723 69.103 68.868 -0.813 0.000 1.000 138 T HN 0.342 nan 8.240 nan 0.000 0.549 139 I N 0.466 120.897 120.570 -0.232 0.000 3.002 139 I HA 0.577 4.747 4.170 -0.000 0.000 0.310 139 I C 0.002 176.057 176.117 -0.103 0.000 1.087 139 I CA -0.921 60.297 61.300 -0.137 0.000 1.017 139 I CB 2.355 40.293 38.000 -0.103 0.000 1.226 139 I HN 0.683 nan 8.210 nan 0.000 0.443 140 E N 0.000 120.159 120.200 -0.069 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 140 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440