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 3dmi_1_A DATA FIRST_RESID 46 DATA SEQUENCE GDVGAGEQIF NANCAACHAG GQNVIMPEKT LEKEALDQYL AGGRTEKSII DATA SEQUENCE SQVTGGKNAM PAFGGRLSDE EIANVAAYVL ASAEAGW 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G C 0.000 174.906 174.900 0.010 0.000 0.946 46 G CA 0.000 45.106 45.100 0.010 0.000 0.502 47 D N 0.722 121.131 120.400 0.014 0.000 2.428 47 D HA 0.303 4.943 4.640 0.000 0.000 0.221 47 D C 1.770 178.082 176.300 0.020 0.000 1.123 47 D CA -0.101 53.906 54.000 0.011 0.000 0.869 47 D CB 1.347 42.151 40.800 0.005 0.000 1.032 47 D HN 0.601 nan 8.370 nan 0.000 0.506 48 V N 2.496 122.428 119.914 0.030 0.000 2.970 48 V HA 0.147 4.267 4.120 0.000 0.000 0.260 48 V C 1.825 177.927 176.094 0.013 0.000 1.100 48 V CA 1.464 63.807 62.300 0.072 0.000 1.122 48 V CB -0.409 31.476 31.823 0.104 0.000 0.721 48 V HN 0.440 nan 8.190 nan 0.000 0.483 49 G N 0.399 109.191 108.800 -0.013 0.000 2.404 49 G HA2 -0.062 3.898 3.960 0.000 0.000 0.214 49 G HA3 -0.062 3.898 3.960 0.000 0.000 0.214 49 G C 1.729 176.586 174.900 -0.070 0.000 1.189 49 G CA 1.034 46.107 45.100 -0.045 0.000 0.789 49 G HN 0.790 nan 8.290 nan 0.000 0.533 50 A N 0.956 123.751 122.820 -0.041 0.000 1.908 50 A HA 0.110 4.430 4.320 0.000 0.000 0.218 50 A C 2.704 180.254 177.584 -0.056 0.000 1.181 50 A CA 2.211 54.226 52.037 -0.036 0.000 0.627 50 A CB -1.166 17.826 19.000 -0.013 0.000 0.818 50 A HN 0.563 nan 8.150 nan 0.000 0.445 51 G N -0.601 108.170 108.800 -0.050 0.000 2.440 51 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 51 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 51 G C 1.480 176.219 174.900 -0.269 0.000 1.154 51 G CA 1.188 46.264 45.100 -0.040 0.000 0.767 51 G HN 0.682 nan 8.290 nan 0.000 0.552 52 E N 0.059 119.902 120.200 -0.594 0.000 2.077 52 E HA -0.178 4.172 4.350 0.000 0.000 0.193 52 E C 2.542 178.948 176.600 -0.323 0.000 0.989 52 E CA 1.174 56.998 56.400 -0.960 0.000 0.800 52 E CB -0.112 29.119 29.700 -0.782 0.000 0.746 52 E HN 0.598 nan 8.360 nan 0.000 0.452 53 Q N 0.124 119.820 119.800 -0.173 0.000 2.050 53 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 53 Q C 2.302 178.287 176.000 -0.026 0.000 0.980 53 Q CA 1.700 57.463 55.803 -0.067 0.000 0.840 53 Q CB -0.115 28.595 28.738 -0.047 0.000 0.898 53 Q HN 0.384 nan 8.270 nan 0.000 0.424 54 I N -0.156 120.400 120.570 -0.024 0.000 2.226 54 I HA -0.270 3.900 4.170 0.000 0.000 0.245 54 I C 2.081 178.210 176.117 0.019 0.000 1.100 54 I CA 1.089 62.389 61.300 -0.000 0.000 1.374 54 I CB -0.240 37.761 38.000 0.003 0.000 1.057 54 I HN 0.159 nan 8.210 nan 0.000 0.413 55 F N 2.089 121.979 119.950 -0.099 0.000 2.102 55 F HA -0.250 4.277 4.527 0.000 0.000 0.298 55 F C 2.367 178.168 175.800 0.002 0.000 1.105 55 F CA 1.734 59.722 58.000 -0.020 0.000 1.239 55 F CB -0.305 38.725 39.000 0.050 0.000 0.991 55 F HN 0.072 nan 8.300 nan 0.000 0.474 56 N N 0.628 119.433 118.700 0.174 0.000 2.223 56 N HA -0.143 4.597 4.740 0.000 0.000 0.185 56 N C 1.819 177.327 175.510 -0.002 0.000 1.016 56 N CA 1.406 54.517 53.050 0.102 0.000 0.863 56 N CB -0.694 37.851 38.487 0.096 0.000 0.983 56 N HN 0.432 nan 8.380 nan 0.000 0.429 57 A N 0.094 122.906 122.820 -0.012 0.000 2.021 57 A HA 0.091 4.411 4.320 0.000 0.000 0.216 57 A C 1.722 179.295 177.584 -0.018 0.000 1.163 57 A CA 0.806 52.838 52.037 -0.010 0.000 0.676 57 A CB 0.110 19.114 19.000 0.006 0.000 0.818 57 A HN 0.227 nan 8.150 nan 0.000 0.453 58 N N -2.147 116.512 118.700 -0.070 0.000 2.211 58 N HA 0.062 4.803 4.740 0.000 0.000 0.216 58 N C 0.636 176.067 175.510 -0.133 0.000 1.240 58 N CA 0.890 53.922 53.050 -0.030 0.000 0.895 58 N CB 0.802 39.260 38.487 -0.050 0.000 1.102 58 N HN 0.482 nan 8.380 nan 0.000 0.498 59 C N -0.313 118.765 119.300 -0.370 0.000 3.480 59 C HA 0.422 4.882 4.460 0.000 0.000 0.480 59 C C 2.514 177.144 174.990 -0.601 0.000 1.410 59 C CA -0.137 58.554 59.018 -0.545 0.000 2.172 59 C CB -0.290 26.867 27.740 -0.971 0.000 3.162 59 C HN 0.342 nan 8.230 nan 0.000 0.635 60 A N 1.353 123.811 122.820 -0.602 0.000 2.067 60 A HA 0.219 4.539 4.320 0.000 0.000 0.219 60 A C 2.259 179.769 177.584 -0.124 0.000 1.158 60 A CA 1.792 53.664 52.037 -0.274 0.000 0.661 60 A CB -0.601 18.393 19.000 -0.010 0.000 0.801 60 A HN 0.579 nan 8.150 nan 0.000 0.452 61 A N -1.181 121.561 122.820 -0.130 0.000 1.933 61 A HA -0.171 4.149 4.320 0.000 0.000 0.218 61 A C 2.123 179.630 177.584 -0.128 0.000 1.175 61 A CA 1.817 53.799 52.037 -0.093 0.000 0.628 61 A CB -0.923 18.035 19.000 -0.071 0.000 0.814 61 A HN 0.604 nan 8.150 nan 0.000 0.444 62 C N -2.251 116.923 119.300 -0.209 0.000 2.674 62 C HA 0.242 4.702 4.460 0.000 0.000 0.276 62 C C 1.333 176.075 174.990 -0.414 0.000 1.300 62 C CA 0.043 58.859 59.018 -0.336 0.000 1.732 62 C CB -0.867 26.588 27.740 -0.476 0.000 2.076 62 C HN 0.651 nan 8.230 nan 0.000 0.548 63 H N 0.146 119.141 119.070 -0.126 0.000 2.649 63 H HA 0.393 4.949 4.556 0.000 0.000 0.258 63 H C 0.732 176.031 175.328 -0.049 0.000 1.165 63 H CA 0.018 56.004 56.048 -0.104 0.000 1.006 63 H CB -0.180 29.542 29.762 -0.066 0.000 1.743 63 H HN 0.337 nan 8.280 nan 0.000 0.609 64 A N 0.429 123.278 122.820 0.048 0.000 2.565 64 A HA 0.356 4.676 4.320 0.000 0.000 0.237 64 A C 1.592 179.173 177.584 -0.005 0.000 1.053 64 A CA 1.016 53.107 52.037 0.089 0.000 0.755 64 A CB -0.314 18.717 19.000 0.052 0.000 0.980 64 A HN 0.646 nan 8.150 nan 0.000 0.506 65 G N 1.041 109.850 108.800 0.015 0.000 2.168 65 G HA2 0.121 4.081 3.960 0.000 0.000 0.257 65 G HA3 0.121 4.081 3.960 0.000 0.000 0.257 65 G C 1.668 176.302 174.900 -0.444 0.000 0.997 65 G CA 1.123 46.188 45.100 -0.058 0.000 0.708 65 G HN 2.879 nan 8.290 nan 0.000 0.520 66 G N -2.106 106.110 108.800 -0.973 0.000 2.143 66 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 66 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 66 G C 0.542 175.029 174.900 -0.688 0.000 0.991 66 G CA 1.383 45.426 45.100 -1.760 0.000 0.689 66 G HN 0.991 nan 8.290 nan 0.000 0.522 67 Q N -0.425 119.189 119.800 -0.311 0.000 2.270 67 Q HA 0.533 4.874 4.340 0.000 0.000 0.167 67 Q C 0.147 176.159 176.000 0.020 0.000 1.023 67 Q CA -0.656 55.072 55.803 -0.124 0.000 1.070 67 Q CB 0.373 29.059 28.738 -0.087 0.000 1.504 67 Q HN 0.302 nan 8.270 nan 0.000 0.536 68 N N -0.325 118.376 118.700 0.002 0.000 2.558 68 N HA 0.129 4.869 4.740 0.000 0.000 0.285 68 N C 0.152 175.614 175.510 -0.080 0.000 1.112 68 N CA -0.036 53.010 53.050 -0.007 0.000 0.857 68 N CB 1.265 39.781 38.487 0.049 0.000 1.376 68 N HN 0.172 nan 8.380 nan 0.000 0.526 69 V N 3.882 123.718 119.914 -0.130 0.000 2.343 69 V HA -0.149 3.971 4.120 0.000 0.000 0.247 69 V C 2.051 178.090 176.094 -0.091 0.000 1.051 69 V CA 1.580 63.818 62.300 -0.103 0.000 1.036 69 V CB -0.255 31.499 31.823 -0.115 0.000 0.654 69 V HN 0.670 nan 8.190 nan 0.000 0.451 70 I N -1.558 118.947 120.570 -0.109 0.000 2.703 70 I HA 0.047 4.217 4.170 0.000 0.000 0.259 70 I C 1.100 177.174 176.117 -0.072 0.000 1.151 70 I CA 0.715 61.964 61.300 -0.085 0.000 1.470 70 I CB 0.223 38.169 38.000 -0.090 0.000 1.112 70 I HN 0.298 nan 8.210 nan 0.000 0.437 71 M N 0.931 120.484 119.600 -0.078 0.000 1.986 71 M HA 0.356 4.836 4.480 0.000 0.000 0.247 71 M C -2.231 174.009 176.300 -0.099 0.000 0.851 71 M CA -2.722 52.525 55.300 -0.087 0.000 0.785 71 M CB 0.680 33.224 32.600 -0.092 0.000 1.554 71 M HN -0.280 nan 8.290 nan 0.000 0.361 72 P HA -0.170 nan 4.420 nan 0.000 0.217 72 P C 0.285 177.539 177.300 -0.077 0.000 1.148 72 P CA 1.614 64.674 63.100 -0.067 0.000 0.834 72 P CB 0.249 31.919 31.700 -0.050 0.000 0.783 73 E N -0.781 119.341 120.200 -0.129 0.000 2.371 73 E HA -0.031 4.319 4.350 0.000 0.000 0.194 73 E C 0.559 177.018 176.600 -0.236 0.000 1.012 73 E CA 0.469 56.783 56.400 -0.144 0.000 0.860 73 E CB -0.160 29.446 29.700 -0.155 0.000 0.811 73 E HN 0.309 nan 8.360 nan 0.000 0.502 74 K N 2.382 122.600 120.400 -0.304 0.000 2.758 74 K HA 0.069 4.389 4.320 0.000 0.000 0.250 74 K C 0.100 176.686 176.600 -0.023 0.000 1.268 74 K CA -0.093 56.038 56.287 -0.261 0.000 1.228 74 K CB 0.269 32.593 32.500 -0.295 0.000 1.715 74 K HN 0.109 nan 8.250 nan 0.000 0.334 75 T N -2.750 111.814 114.554 0.017 0.000 2.771 75 T HA 0.237 4.587 4.350 0.000 0.000 0.290 75 T C 1.110 175.816 174.700 0.010 0.000 1.005 75 T CA -0.706 61.403 62.100 0.015 0.000 0.944 75 T CB 0.652 69.512 68.868 -0.013 0.000 1.147 75 T HN 0.248 nan 8.240 nan 0.000 0.534 76 L N -0.197 120.980 121.223 -0.076 0.000 2.628 76 L HA 0.245 4.585 4.340 0.000 0.000 0.229 76 L C 0.874 177.898 176.870 0.257 0.000 1.137 76 L CA -0.182 54.670 54.840 0.020 0.000 0.909 76 L CB -0.358 41.660 42.059 -0.070 0.000 1.137 76 L HN 0.628 nan 8.230 nan 0.000 0.470 77 E N 1.788 122.077 120.200 0.148 0.000 2.398 77 E HA -0.056 4.294 4.350 0.000 0.000 0.263 77 E C 0.948 177.653 176.600 0.174 0.000 1.046 77 E CA -0.030 56.510 56.400 0.234 0.000 0.908 77 E CB 0.973 30.757 29.700 0.140 0.000 0.963 77 E HN 0.276 nan 8.360 nan 0.000 0.431 78 K N 2.019 122.503 120.400 0.140 0.000 2.103 78 K HA -0.225 4.095 4.320 0.000 0.000 0.207 78 K C 1.101 177.737 176.600 0.059 0.000 1.048 78 K CA 1.608 57.939 56.287 0.073 0.000 0.930 78 K CB -0.036 32.479 32.500 0.026 0.000 0.716 78 K HN 0.214 nan 8.250 nan 0.000 0.444 79 E N 1.257 121.494 120.200 0.061 0.000 2.106 79 E HA -0.089 4.261 4.350 0.000 0.000 0.192 79 E C 2.081 178.715 176.600 0.056 0.000 0.984 79 E CA 1.431 57.856 56.400 0.043 0.000 0.806 79 E CB -0.224 29.501 29.700 0.042 0.000 0.750 79 E HN 0.518 nan 8.360 nan 0.000 0.458 80 A N 0.603 123.491 122.820 0.113 0.000 1.929 80 A HA -0.076 4.244 4.320 0.000 0.000 0.216 80 A C 2.143 179.840 177.584 0.188 0.000 1.176 80 A CA 0.818 52.980 52.037 0.208 0.000 0.628 80 A CB -0.573 18.565 19.000 0.230 0.000 0.816 80 A HN 0.167 nan 8.150 nan 0.000 0.444 81 L N -0.298 121.000 121.223 0.125 0.000 2.042 81 L HA -0.224 4.116 4.340 0.000 0.000 0.210 81 L C 2.054 178.957 176.870 0.055 0.000 1.076 81 L CA 1.515 56.413 54.840 0.096 0.000 0.749 81 L CB -0.779 41.325 42.059 0.075 0.000 0.893 81 L HN 0.290 nan 8.230 nan 0.000 0.432 82 D N -0.454 119.961 120.400 0.025 0.000 2.149 82 D HA -0.241 4.399 4.640 0.000 0.000 0.198 82 D C 2.169 178.435 176.300 -0.057 0.000 0.990 82 D CA 1.271 55.264 54.000 -0.012 0.000 0.839 82 D CB -0.019 40.769 40.800 -0.020 0.000 0.948 82 D HN 0.409 nan 8.370 nan 0.000 0.460 83 Q N -1.331 118.397 119.800 -0.119 0.000 2.165 83 Q HA -0.058 4.282 4.340 0.000 0.000 0.197 83 Q C 1.158 176.953 176.000 -0.341 0.000 0.952 83 Q CA 0.815 56.421 55.803 -0.329 0.000 0.848 83 Q CB 0.223 28.590 28.738 -0.619 0.000 0.931 83 Q HN 0.369 nan 8.270 nan 0.000 0.470 84 Y N -0.918 119.395 120.300 0.021 0.000 2.426 84 Y HA 0.210 4.760 4.550 0.000 0.000 0.249 84 Y C -0.104 175.812 175.900 0.027 0.000 1.103 84 Y CA -0.826 57.288 58.100 0.024 0.000 1.256 84 Y CB 1.046 39.523 38.460 0.028 0.000 1.208 84 Y HN 0.091 nan 8.280 nan 0.000 0.519 85 L N 1.484 122.799 121.223 0.153 0.000 2.290 85 L HA 0.625 4.965 4.340 0.000 0.000 0.284 85 L C 0.336 177.248 176.870 0.070 0.000 1.078 85 L CA -0.975 53.928 54.840 0.105 0.000 0.815 85 L CB 0.403 42.512 42.059 0.083 0.000 1.162 85 L HN 0.086 nan 8.230 nan 0.000 0.435 86 A N 4.090 126.950 122.820 0.066 0.000 2.548 86 A HA 0.455 4.775 4.320 0.000 0.000 0.247 86 A C 1.367 178.973 177.584 0.037 0.000 1.067 86 A CA 0.548 52.614 52.037 0.048 0.000 0.757 86 A CB -0.767 18.261 19.000 0.047 0.000 0.996 86 A HN 1.899 nan 8.150 nan 0.000 0.504 87 G N 1.434 110.250 108.800 0.026 0.000 2.199 87 G HA2 0.189 4.149 3.960 0.000 0.000 0.254 87 G HA3 0.189 4.149 3.960 0.000 0.000 0.254 87 G C 1.720 176.630 174.900 0.016 0.000 0.982 87 G CA 0.716 45.828 45.100 0.020 0.000 0.632 87 G HN 3.115 nan 8.290 nan 0.000 0.529 88 G N -0.461 108.350 108.800 0.019 0.000 2.642 88 G HA2 -0.092 3.868 3.960 0.000 0.000 0.231 88 G HA3 -0.092 3.868 3.960 0.000 0.000 0.231 88 G C 0.026 174.937 174.900 0.018 0.000 1.338 88 G CA 0.604 45.712 45.100 0.014 0.000 0.883 88 G HN 1.233 nan 8.290 nan 0.000 0.570 89 R N 1.637 122.143 120.500 0.011 0.000 3.266 89 R HA 0.451 4.791 4.340 0.000 0.000 0.224 89 R C 0.375 176.676 176.300 0.002 0.000 1.525 89 R CA 0.776 56.882 56.100 0.010 0.000 1.364 89 R CB -0.963 29.340 30.300 0.005 0.000 1.276 89 R HN 0.988 nan 8.270 nan 0.000 0.660 90 T N -2.740 111.818 114.554 0.007 0.000 2.903 90 T HA 0.136 4.487 4.350 0.000 0.000 0.299 90 T C 0.856 175.559 174.700 0.006 0.000 1.093 90 T CA -0.929 61.172 62.100 0.002 0.000 1.002 90 T CB 1.914 70.784 68.868 0.004 0.000 1.127 90 T HN 0.403 nan 8.240 nan 0.000 0.488 91 E N 0.994 121.195 120.200 0.000 0.000 2.085 91 E HA -0.202 4.148 4.350 0.000 0.000 0.194 91 E C 1.918 178.528 176.600 0.016 0.000 0.994 91 E CA 1.325 57.728 56.400 0.006 0.000 0.801 91 E CB -0.031 29.670 29.700 0.001 0.000 0.743 91 E HN 0.709 nan 8.360 nan 0.000 0.453 92 K N 0.055 120.464 120.400 0.014 0.000 2.063 92 K HA -0.149 4.171 4.320 0.000 0.000 0.208 92 K C 2.182 178.797 176.600 0.025 0.000 1.048 92 K CA 1.753 58.051 56.287 0.019 0.000 0.928 92 K CB -0.068 32.441 32.500 0.015 0.000 0.713 92 K HN 0.031 nan 8.250 nan 0.000 0.442 93 S N 0.981 116.696 115.700 0.025 0.000 2.383 93 S HA -0.068 4.402 4.470 0.000 0.000 0.227 93 S C 1.915 176.539 174.600 0.040 0.000 1.026 93 S CA 1.180 59.399 58.200 0.032 0.000 0.981 93 S CB -0.196 63.022 63.200 0.030 0.000 0.818 93 S HN 0.276 nan 8.310 nan 0.000 0.472 94 I N 1.374 121.967 120.570 0.037 0.000 2.179 94 I HA -0.176 3.994 4.170 0.000 0.000 0.242 94 I C 2.055 178.201 176.117 0.048 0.000 1.088 94 I CA 1.167 62.493 61.300 0.043 0.000 1.357 94 I CB -0.418 37.606 38.000 0.040 0.000 1.051 94 I HN 0.227 nan 8.210 nan 0.000 0.409 95 I N -0.025 120.570 120.570 0.043 0.000 2.163 95 I HA -0.355 3.815 4.170 0.000 0.000 0.243 95 I C 2.806 178.957 176.117 0.056 0.000 1.085 95 I CA 1.601 62.929 61.300 0.046 0.000 1.347 95 I CB -0.368 37.655 38.000 0.038 0.000 1.044 95 I HN 0.238 nan 8.210 nan 0.000 0.408 96 S N 0.059 115.790 115.700 0.051 0.000 2.359 96 S HA -0.311 4.159 4.470 0.000 0.000 0.224 96 S C 2.059 176.700 174.600 0.070 0.000 1.035 96 S CA 2.028 60.261 58.200 0.054 0.000 1.018 96 S CB -0.221 63.006 63.200 0.045 0.000 0.876 96 S HN 0.469 nan 8.310 nan 0.000 0.448 97 Q N -0.077 119.767 119.800 0.074 0.000 2.119 97 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 97 Q C 2.028 178.106 176.000 0.130 0.000 0.972 97 Q CA 1.616 57.474 55.803 0.092 0.000 0.847 97 Q CB -0.135 28.655 28.738 0.087 0.000 0.903 97 Q HN 0.472 nan 8.270 nan 0.000 0.433 98 V N 0.218 120.204 119.914 0.120 0.000 2.343 98 V HA -0.267 3.853 4.120 0.000 0.000 0.247 98 V C 2.153 178.394 176.094 0.244 0.000 1.051 98 V CA 2.176 64.572 62.300 0.160 0.000 1.036 98 V CB -0.776 31.071 31.823 0.039 0.000 0.654 98 V HN 0.489 nan 8.190 nan 0.000 0.451 99 T N 0.147 114.794 114.554 0.155 0.000 2.737 99 T HA -0.076 4.274 4.350 0.000 0.000 0.265 99 T C 1.716 176.489 174.700 0.122 0.000 1.038 99 T CA 1.613 63.797 62.100 0.140 0.000 1.144 99 T CB -0.428 68.494 68.868 0.090 0.000 0.866 99 T HN 0.600 nan 8.240 nan 0.000 0.434 100 G N -0.101 108.759 108.800 0.101 0.000 2.887 100 G HA2 0.469 4.429 3.960 0.000 0.000 0.211 100 G HA3 0.469 4.429 3.960 0.000 0.000 0.211 100 G C 0.737 175.677 174.900 0.066 0.000 1.152 100 G CA 0.286 45.428 45.100 0.069 0.000 0.769 100 G HN 0.835 nan 8.290 nan 0.000 0.541 101 G N -0.358 108.506 108.800 0.106 0.000 2.855 101 G HA2 -0.080 3.880 3.960 0.000 0.000 0.352 101 G HA3 -0.080 3.880 3.960 0.000 0.000 0.352 101 G C -0.471 174.474 174.900 0.076 0.000 1.415 101 G CA 0.057 45.216 45.100 0.098 0.000 0.871 101 G HN 0.758 nan 8.290 nan 0.000 0.543 102 K N 0.547 120.988 120.400 0.068 0.000 2.582 102 K HA 0.375 4.695 4.320 0.000 0.000 0.259 102 K C 0.820 177.443 176.600 0.039 0.000 0.973 102 K CA -0.084 56.235 56.287 0.052 0.000 0.880 102 K CB 0.473 33.011 32.500 0.063 0.000 1.310 102 K HN 0.951 nan 8.250 nan 0.000 0.443 103 N N 1.197 119.910 118.700 0.023 0.000 1.241 103 N HA -0.343 4.397 4.740 0.000 0.000 0.135 103 N C 0.860 176.371 175.510 0.003 0.000 0.723 103 N CA 2.223 55.279 53.050 0.010 0.000 0.950 103 N CB -1.412 37.081 38.487 0.010 0.000 1.215 103 N HN 0.678 nan 8.380 nan 0.000 0.520 104 A N 0.767 123.586 122.820 -0.002 0.000 2.168 104 A HA 0.103 4.423 4.320 0.000 0.000 0.215 104 A C 1.250 178.831 177.584 -0.006 0.000 1.152 104 A CA 0.875 52.904 52.037 -0.014 0.000 0.716 104 A CB -0.245 18.740 19.000 -0.026 0.000 0.794 104 A HN 0.495 nan 8.150 nan 0.000 0.465 105 M N 2.285 121.901 119.600 0.026 0.000 2.146 105 M HA 0.277 4.757 4.480 0.000 0.000 0.352 105 M C -2.427 173.902 176.300 0.048 0.000 1.343 105 M CA -2.314 53.029 55.300 0.071 0.000 1.115 105 M CB 1.139 33.824 32.600 0.143 0.000 1.657 105 M HN -0.027 nan 8.290 nan 0.000 0.471 106 P HA 0.185 nan 4.420 nan 0.000 0.272 106 P C -1.239 175.962 177.300 -0.165 0.000 1.230 106 P CA -0.359 62.649 63.100 -0.154 0.000 0.788 106 P CB 0.489 31.988 31.700 -0.336 0.000 0.949 107 A N 1.262 123.975 122.820 -0.179 0.000 2.388 107 A HA 0.338 4.658 4.320 0.000 0.000 0.257 107 A C 0.108 177.513 177.584 -0.297 0.000 1.095 107 A CA -0.227 51.753 52.037 -0.095 0.000 0.791 107 A CB -0.655 18.317 19.000 -0.046 0.000 1.029 107 A HN 0.487 nan 8.150 nan 0.000 0.489 108 F N 1.371 121.334 119.950 0.020 0.000 2.678 108 F HA 0.215 4.742 4.527 0.000 0.000 0.305 108 F C 2.137 177.948 175.800 0.019 0.000 1.090 108 F CA 0.543 58.555 58.000 0.019 0.000 1.272 108 F CB 0.394 39.410 39.000 0.027 0.000 1.060 108 F HN 0.707 nan 8.300 nan 0.000 0.576 109 G N 0.295 109.171 108.800 0.128 0.000 2.448 109 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 109 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 109 G C 1.906 176.839 174.900 0.055 0.000 1.127 109 G CA 1.028 46.179 45.100 0.086 0.000 0.766 109 G HN 0.486 nan 8.290 nan 0.000 0.552 110 G N 0.335 109.151 108.800 0.027 0.000 2.459 110 G HA2 -0.021 3.939 3.960 0.000 0.000 0.213 110 G HA3 -0.021 3.939 3.960 0.000 0.000 0.213 110 G C 1.768 176.685 174.900 0.028 0.000 1.155 110 G CA 0.789 45.897 45.100 0.013 0.000 0.811 110 G HN 0.478 nan 8.290 nan 0.000 0.534 111 R N -0.456 120.069 120.500 0.042 0.000 2.093 111 R HA 0.249 4.589 4.340 0.000 0.000 0.224 111 R C 0.575 176.938 176.300 0.105 0.000 1.101 111 R CA 0.515 56.657 56.100 0.070 0.000 0.979 111 R CB -0.299 30.055 30.300 0.090 0.000 0.877 111 R HN 0.274 nan 8.270 nan 0.000 0.441 112 L N 0.781 122.086 121.223 0.136 0.000 2.333 112 L HA 0.427 4.767 4.340 0.000 0.000 0.269 112 L C -0.007 176.911 176.870 0.081 0.000 1.010 112 L CA -1.214 53.694 54.840 0.114 0.000 0.818 112 L CB 1.942 44.084 42.059 0.139 0.000 1.306 112 L HN 0.166 nan 8.230 nan 0.000 0.430 113 S N -1.256 114.480 115.700 0.059 0.000 2.632 113 S HA 0.139 4.609 4.470 0.000 0.000 0.267 113 S C 0.409 175.038 174.600 0.048 0.000 1.276 113 S CA -0.676 57.552 58.200 0.046 0.000 0.998 113 S CB 1.160 64.381 63.200 0.035 0.000 0.953 113 S HN 0.597 nan 8.310 nan 0.000 0.547 114 D N 0.604 121.028 120.400 0.041 0.000 2.178 114 D HA -0.089 4.551 4.640 0.000 0.000 0.201 114 D C 1.717 178.037 176.300 0.033 0.000 0.980 114 D CA 1.418 55.441 54.000 0.039 0.000 0.842 114 D CB -0.295 40.525 40.800 0.033 0.000 0.948 114 D HN 0.802 nan 8.370 nan 0.000 0.472 115 E N 1.332 121.549 120.200 0.029 0.000 2.051 115 E HA -0.171 4.179 4.350 0.000 0.000 0.192 115 E C 1.790 178.406 176.600 0.026 0.000 0.991 115 E CA 1.210 57.624 56.400 0.024 0.000 0.799 115 E CB -0.018 29.695 29.700 0.020 0.000 0.748 115 E HN 0.275 nan 8.360 nan 0.000 0.449 116 E N -0.142 120.076 120.200 0.029 0.000 2.077 116 E HA -0.171 4.179 4.350 0.000 0.000 0.193 116 E C 2.197 178.815 176.600 0.029 0.000 0.989 116 E CA 1.358 57.775 56.400 0.028 0.000 0.800 116 E CB -0.181 29.538 29.700 0.032 0.000 0.746 116 E HN 0.372 nan 8.360 nan 0.000 0.452 117 I N 0.933 121.524 120.570 0.035 0.000 2.226 117 I HA -0.261 3.909 4.170 0.000 0.000 0.245 117 I C 2.503 178.642 176.117 0.036 0.000 1.100 117 I CA 0.893 62.213 61.300 0.033 0.000 1.374 117 I CB -0.273 37.757 38.000 0.051 0.000 1.057 117 I HN 0.095 nan 8.210 nan 0.000 0.413 118 A N 0.936 123.777 122.820 0.035 0.000 1.933 118 A HA -0.201 4.119 4.320 0.000 0.000 0.218 118 A C 2.063 179.669 177.584 0.037 0.000 1.175 118 A CA 1.827 53.883 52.037 0.032 0.000 0.628 118 A CB -0.592 18.423 19.000 0.026 0.000 0.814 118 A HN 0.401 nan 8.150 nan 0.000 0.444 119 N N -0.146 118.576 118.700 0.037 0.000 2.142 119 N HA -0.107 4.633 4.740 0.000 0.000 0.186 119 N C 1.730 177.287 175.510 0.077 0.000 1.023 119 N CA 1.419 54.495 53.050 0.044 0.000 0.852 119 N CB -0.696 37.808 38.487 0.028 0.000 0.998 119 N HN 0.248 nan 8.380 nan 0.000 0.424 120 V N 1.398 121.361 119.914 0.082 0.000 2.407 120 V HA -0.144 3.977 4.120 0.000 0.000 0.248 120 V C 2.154 178.349 176.094 0.169 0.000 1.055 120 V CA 1.869 64.260 62.300 0.152 0.000 1.049 120 V CB -0.724 31.169 31.823 0.116 0.000 0.662 120 V HN 0.293 nan 8.190 nan 0.000 0.455 121 A N -0.160 122.717 122.820 0.094 0.000 1.902 121 A HA -0.100 4.220 4.320 0.000 0.000 0.217 121 A C 2.435 180.044 177.584 0.042 0.000 1.181 121 A CA 2.178 54.256 52.037 0.067 0.000 0.623 121 A CB -1.000 18.026 19.000 0.044 0.000 0.818 121 A HN 0.776 nan 8.150 nan 0.000 0.443 122 A N -1.370 121.475 122.820 0.042 0.000 1.908 122 A HA -0.151 4.170 4.320 0.000 0.000 0.218 122 A C 2.163 179.742 177.584 -0.009 0.000 1.181 122 A CA 1.778 53.822 52.037 0.012 0.000 0.627 122 A CB -0.884 18.129 19.000 0.022 0.000 0.818 122 A HN 0.790 nan 8.150 nan 0.000 0.445 123 Y N 0.622 120.874 120.300 -0.081 0.000 2.181 123 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 123 Y C 2.298 178.049 175.900 -0.249 0.000 1.146 123 Y CA 1.878 59.886 58.100 -0.153 0.000 1.164 123 Y CB -0.404 37.990 38.460 -0.110 0.000 0.982 123 Y HN 0.059 nan 8.280 nan 0.000 0.515 124 V N 0.106 119.887 119.914 -0.220 0.000 2.295 124 V HA -0.278 3.842 4.120 0.000 0.000 0.246 124 V C 2.376 178.283 176.094 -0.311 0.000 1.049 124 V CA 1.796 63.952 62.300 -0.240 0.000 1.024 124 V CB -0.940 30.947 31.823 0.107 0.000 0.648 124 V HN 0.474 nan 8.190 nan 0.000 0.447 125 L N 0.813 121.919 121.223 -0.194 0.000 2.017 125 L HA -0.083 4.257 4.340 0.000 0.000 0.208 125 L C 2.457 179.158 176.870 -0.282 0.000 1.073 125 L CA 2.401 57.135 54.840 -0.176 0.000 0.745 125 L CB -0.970 41.031 42.059 -0.096 0.000 0.894 125 L HN 0.228 nan 8.230 nan 0.000 0.432 126 A N -1.596 121.026 122.820 -0.329 0.000 1.902 126 A HA -0.185 4.135 4.320 0.000 0.000 0.217 126 A C 2.380 179.635 177.584 -0.548 0.000 1.181 126 A CA 2.010 53.836 52.037 -0.352 0.000 0.623 126 A CB -0.912 17.921 19.000 -0.278 0.000 0.818 126 A HN 0.532 nan 8.150 nan 0.000 0.443 127 S N -0.132 115.013 115.700 -0.925 0.000 2.368 127 S HA 0.007 4.477 4.470 0.000 0.000 0.224 127 S C 2.311 176.096 174.600 -1.359 0.000 1.029 127 S CA 1.058 58.405 58.200 -1.422 0.000 0.988 127 S CB -0.457 61.193 63.200 -2.583 0.000 0.838 127 S HN 0.795 nan 8.310 nan 0.000 0.462 128 A N 2.003 124.267 122.820 -0.927 0.000 1.883 128 A HA -0.145 4.175 4.320 0.000 0.000 0.217 128 A C 2.036 179.469 177.584 -0.251 0.000 1.186 128 A CA 1.320 53.140 52.037 -0.361 0.000 0.624 128 A CB -0.476 18.486 19.000 -0.063 0.000 0.822 128 A HN 0.354 nan 8.150 nan 0.000 0.444 129 E N -0.258 119.786 120.200 -0.260 0.000 2.204 129 E HA -0.084 4.266 4.350 0.000 0.000 0.195 129 E C 1.877 178.371 176.600 -0.177 0.000 0.990 129 E CA 1.086 57.382 56.400 -0.173 0.000 0.821 129 E CB -0.331 29.276 29.700 -0.155 0.000 0.750 129 E HN 0.592 nan 8.360 nan 0.000 0.477 130 A N -0.022 122.637 122.820 -0.267 0.000 2.275 130 A HA 0.338 4.658 4.320 0.000 0.000 0.212 130 A C 1.599 179.081 177.584 -0.171 0.000 1.201 130 A CA 0.760 52.664 52.037 -0.222 0.000 0.843 130 A CB -0.146 18.688 19.000 -0.277 0.000 0.873 130 A HN 0.227 nan 8.150 nan 0.000 0.492 131 G N -2.186 106.525 108.800 -0.149 0.000 2.179 131 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 131 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 131 G C 0.208 175.180 174.900 0.120 0.000 1.010 131 G CA 0.188 45.291 45.100 0.005 0.000 0.736 131 G HN 0.925 nan 8.290 nan 0.000 0.513 132 W N 0.000 121.244 121.300 -0.094 0.000 2.388 132 W HA 0.000 4.660 4.660 0.000 0.000 0.303 132 W CA 0.000 57.288 57.345 -0.094 0.000 1.226 132 W CB 0.000 29.416 29.460 -0.073 0.000 1.126 132 W HN 0.000 nan 8.180 nan 0.000 0.535