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 1h3o_1_D DATA FIRST_RESID 55 DATA SEQUENCE HXVLTKKKLQ DLVREVDPNE QLDEDVEEXL LQIADDFIES VVTAACQLAR DATA SEQUENCE HRKSSTLEVK DVQLHLERQW NXWI 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 55 H HA 0.000 nan 4.556 nan 0.000 0.000 55 H C 0.000 175.331 175.328 0.004 0.000 0.000 55 H CA 0.000 56.050 56.048 0.004 0.000 0.000 55 H CB 0.000 29.763 29.762 0.002 0.000 0.000 58 L N 2.890 124.114 121.223 0.002 0.000 2.436 58 L HA 0.937 5.276 4.340 -0.001 0.000 0.268 58 L C -0.028 176.841 176.870 -0.003 0.000 0.974 58 L CA 0.466 55.305 54.840 -0.002 0.000 0.826 58 L CB 2.092 44.148 42.059 -0.004 0.000 1.291 58 L HN 0.488 nan 8.230 nan 0.000 0.406 59 T N 0.195 114.746 114.554 -0.004 0.000 2.922 59 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 59 T C 0.851 175.548 174.700 -0.006 0.000 1.005 59 T CA -0.667 61.431 62.100 -0.004 0.000 1.061 59 T CB 1.276 70.142 68.868 -0.004 0.000 1.007 59 T HN 0.688 nan 8.240 nan 0.000 0.502 60 K N 0.571 120.968 120.400 -0.005 0.000 2.283 60 K HA -0.090 4.229 4.320 -0.001 0.000 0.202 60 K C 2.290 178.886 176.600 -0.006 0.000 1.048 60 K CA 1.115 57.399 56.287 -0.005 0.000 0.948 60 K CB -0.049 32.448 32.500 -0.004 0.000 0.742 60 K HN 0.770 nan 8.250 nan 0.000 0.458 61 K N 0.859 121.255 120.400 -0.006 0.000 2.001 61 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 61 K C 1.883 178.478 176.600 -0.008 0.000 1.048 61 K CA 1.097 57.380 56.287 -0.006 0.000 0.932 61 K CB -0.140 32.357 32.500 -0.005 0.000 0.715 61 K HN -0.221 nan 8.250 nan 0.000 0.437 62 K N 1.144 121.539 120.400 -0.009 0.000 2.001 62 K HA -0.123 4.196 4.320 -0.001 0.000 0.214 62 K C 2.108 178.699 176.600 -0.015 0.000 1.050 62 K CA 1.414 57.694 56.287 -0.011 0.000 0.934 62 K CB -0.797 31.696 32.500 -0.011 0.000 0.718 62 K HN 0.198 nan 8.250 nan 0.000 0.443 63 L N 1.439 122.653 121.223 -0.015 0.000 2.021 63 L HA -0.310 4.029 4.340 -0.001 0.000 0.215 63 L C 2.061 178.921 176.870 -0.017 0.000 1.074 63 L CA 1.897 56.726 54.840 -0.019 0.000 0.760 63 L CB -0.513 41.536 42.059 -0.016 0.000 0.889 63 L HN 0.315 nan 8.230 nan 0.000 0.433 64 Q N -1.042 118.750 119.800 -0.012 0.000 2.124 64 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 64 Q C 1.858 177.851 176.000 -0.011 0.000 0.977 64 Q CA 1.631 57.428 55.803 -0.011 0.000 0.850 64 Q CB -0.121 28.612 28.738 -0.008 0.000 0.901 64 Q HN 0.611 nan 8.270 nan 0.000 0.429 65 D N 0.425 120.818 120.400 -0.011 0.000 2.117 65 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 65 D C 1.835 178.127 176.300 -0.013 0.000 0.982 65 D CA 0.576 54.569 54.000 -0.011 0.000 0.828 65 D CB -0.152 40.642 40.800 -0.010 0.000 0.967 65 D HN 0.165 nan 8.370 nan 0.000 0.464 66 L N 1.445 122.658 121.223 -0.017 0.000 1.989 66 L HA -0.152 4.188 4.340 -0.001 0.000 0.211 66 L C 2.264 179.122 176.870 -0.020 0.000 1.071 66 L CA 1.461 56.288 54.840 -0.022 0.000 0.749 66 L CB -0.933 41.108 42.059 -0.030 0.000 0.890 66 L HN -0.099 nan 8.230 nan 0.000 0.431 67 V N 0.515 120.418 119.914 -0.019 0.000 2.332 67 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 67 V C 2.806 178.893 176.094 -0.012 0.000 1.055 67 V CA 2.138 64.428 62.300 -0.016 0.000 1.038 67 V CB -0.756 31.059 31.823 -0.014 0.000 0.651 67 V HN 0.428 nan 8.190 nan 0.000 0.450 68 R N 0.656 121.149 120.500 -0.011 0.000 2.096 68 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 68 R C 2.192 178.487 176.300 -0.008 0.000 1.127 68 R CA 1.508 57.603 56.100 -0.009 0.000 0.968 68 R CB -0.366 29.930 30.300 -0.007 0.000 0.861 68 R HN 0.833 nan 8.270 nan 0.000 0.440 69 E N -0.593 119.601 120.200 -0.010 0.000 2.516 69 E HA -0.073 4.276 4.350 -0.001 0.000 0.199 69 E C 0.900 177.494 176.600 -0.009 0.000 1.069 69 E CA 0.780 57.175 56.400 -0.009 0.000 0.876 69 E CB 0.178 29.872 29.700 -0.010 0.000 0.843 69 E HN 0.093 nan 8.360 nan 0.000 0.530 70 V N -0.185 119.722 119.914 -0.010 0.000 3.048 70 V HA 0.105 4.224 4.120 -0.001 0.000 0.241 70 V C 0.079 176.169 176.094 -0.007 0.000 1.129 70 V CA 0.720 63.014 62.300 -0.010 0.000 1.128 70 V CB 0.507 32.322 31.823 -0.013 0.000 0.849 70 V HN 0.313 nan 8.190 nan 0.000 0.475 71 D N -0.502 119.893 120.400 -0.007 0.000 2.312 71 D HA 0.176 4.816 4.640 -0.001 0.000 0.229 71 D C -2.039 174.258 176.300 -0.005 0.000 1.337 71 D CA -1.116 52.881 54.000 -0.006 0.000 0.964 71 D CB 2.024 42.821 40.800 -0.005 0.000 1.456 71 D HN 0.017 nan 8.370 nan 0.000 0.547 72 P HA -0.169 nan 4.420 nan 0.000 0.215 72 P C 0.919 178.217 177.300 -0.004 0.000 1.157 72 P CA 1.024 64.121 63.100 -0.004 0.000 0.874 72 P CB 0.490 32.188 31.700 -0.004 0.000 0.790 73 N N 0.277 118.975 118.700 -0.003 0.000 2.244 73 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 73 N C 1.053 176.561 175.510 -0.003 0.000 1.016 73 N CA 0.574 53.623 53.050 -0.003 0.000 0.866 73 N CB -0.555 37.930 38.487 -0.002 0.000 0.980 73 N HN 0.442 nan 8.380 nan 0.000 0.430 74 E N 1.290 121.488 120.200 -0.004 0.000 2.376 74 E HA -0.039 4.311 4.350 -0.001 0.000 0.266 74 E C -0.557 176.041 176.600 -0.004 0.000 1.009 74 E CA -0.050 56.348 56.400 -0.004 0.000 0.902 74 E CB 0.455 30.152 29.700 -0.005 0.000 0.972 74 E HN -0.060 nan 8.360 nan 0.000 0.439 75 Q N 4.628 124.426 119.800 -0.004 0.000 2.294 75 Q HA 0.275 4.614 4.340 -0.001 0.000 0.264 75 Q C -1.899 174.099 176.000 -0.004 0.000 0.992 75 Q CA -0.711 55.089 55.803 -0.004 0.000 0.747 75 Q CB 1.009 29.745 28.738 -0.003 0.000 1.262 75 Q HN 0.518 nan 8.270 nan 0.000 0.452 76 L N 2.631 123.851 121.223 -0.004 0.000 2.436 76 L HA 0.319 4.658 4.340 -0.001 0.000 0.265 76 L C 0.435 177.303 176.870 -0.003 0.000 1.168 76 L CA 0.380 55.218 54.840 -0.004 0.000 0.815 76 L CB 0.621 42.677 42.059 -0.005 0.000 1.109 76 L HN 0.718 nan 8.230 nan 0.000 0.462 77 D N 1.461 121.860 120.400 -0.002 0.000 2.389 77 D HA -0.049 4.590 4.640 -0.001 0.000 0.247 77 D C 0.958 177.257 176.300 -0.001 0.000 1.128 77 D CA 0.019 54.019 54.000 -0.001 0.000 0.884 77 D CB 0.957 41.757 40.800 0.000 0.000 1.194 77 D HN 0.682 nan 8.370 nan 0.000 0.441 78 E N 2.510 122.709 120.200 -0.000 0.000 2.136 78 E HA -0.283 4.066 4.350 -0.001 0.000 0.202 78 E C 0.736 177.337 176.600 0.001 0.000 1.019 78 E CA 1.641 58.041 56.400 -0.000 0.000 0.819 78 E CB 0.241 29.941 29.700 0.000 0.000 0.739 78 E HN 0.494 nan 8.360 nan 0.000 0.458 79 D N -0.308 120.093 120.400 0.002 0.000 2.123 79 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 79 D C 2.024 178.326 176.300 0.003 0.000 0.992 79 D CA 1.075 55.077 54.000 0.003 0.000 0.833 79 D CB -0.186 40.616 40.800 0.003 0.000 0.954 79 D HN 0.140 nan 8.370 nan 0.000 0.455 80 V N 1.217 121.132 119.914 0.002 0.000 2.427 80 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 80 V C 2.274 178.367 176.094 -0.001 0.000 1.051 80 V CA 1.403 63.703 62.300 0.001 0.000 1.048 80 V CB -0.411 31.412 31.823 -0.000 0.000 0.666 80 V HN 0.190 nan 8.190 nan 0.000 0.456 81 E N -0.010 120.189 120.200 -0.002 0.000 2.058 81 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 81 E C 1.235 177.834 176.600 -0.002 0.000 0.997 81 E CA 0.860 57.258 56.400 -0.004 0.000 0.801 81 E CB -0.030 29.668 29.700 -0.004 0.000 0.746 81 E HN 0.568 nan 8.360 nan 0.000 0.450 85 L N 0.824 122.046 121.223 -0.001 0.000 2.093 85 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 85 L C 2.441 179.319 176.870 0.014 0.000 1.085 85 L CA 1.983 56.824 54.840 0.002 0.000 0.755 85 L CB -0.234 41.827 42.059 0.003 0.000 0.904 85 L HN 0.395 nan 8.230 nan 0.000 0.435 86 Q N 0.272 120.083 119.800 0.018 0.000 2.119 86 Q HA -0.194 4.145 4.340 -0.001 0.000 0.201 86 Q C 2.282 178.309 176.000 0.045 0.000 0.972 86 Q CA 1.326 57.147 55.803 0.030 0.000 0.847 86 Q CB 0.154 28.909 28.738 0.028 0.000 0.903 86 Q HN 0.351 nan 8.270 nan 0.000 0.433 87 I N 1.034 121.628 120.570 0.040 0.000 2.286 87 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 87 I C 2.350 178.509 176.117 0.071 0.000 1.115 87 I CA 1.384 62.719 61.300 0.058 0.000 1.392 87 I CB -1.572 36.444 38.000 0.027 0.000 1.065 87 I HN 0.356 nan 8.210 nan 0.000 0.418 88 A N 0.568 123.407 122.820 0.032 0.000 1.902 88 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 88 A C 1.983 179.631 177.584 0.107 0.000 1.181 88 A CA 1.875 53.940 52.037 0.047 0.000 0.623 88 A CB -0.532 18.472 19.000 0.007 0.000 0.818 88 A HN 0.353 nan 8.150 nan 0.000 0.443 89 D N 0.346 120.791 120.400 0.075 0.000 2.117 89 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 89 D C 1.325 177.678 176.300 0.088 0.000 0.982 89 D CA 1.390 55.431 54.000 0.067 0.000 0.828 89 D CB -0.414 40.413 40.800 0.045 0.000 0.967 89 D HN 0.403 nan 8.370 nan 0.000 0.464 90 D N -0.066 120.401 120.400 0.113 0.000 2.117 90 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 90 D C 1.890 178.303 176.300 0.188 0.000 0.987 90 D CA 0.399 54.480 54.000 0.136 0.000 0.829 90 D CB -0.492 40.399 40.800 0.151 0.000 0.961 90 D HN 0.172 nan 8.370 nan 0.000 0.460 91 F N 1.505 121.478 119.950 0.038 0.000 2.075 91 F HA -0.129 4.397 4.527 -0.001 0.000 0.297 91 F C 2.275 178.063 175.800 -0.019 0.000 1.113 91 F CA 1.110 59.105 58.000 -0.008 0.000 1.218 91 F CB -0.383 38.523 39.000 -0.156 0.000 0.984 91 F HN -0.160 nan 8.300 nan 0.000 0.472 92 I N 0.098 120.708 120.570 0.067 0.000 2.208 92 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 92 I C 2.373 178.441 176.117 -0.082 0.000 1.097 92 I CA 1.782 63.055 61.300 -0.045 0.000 1.363 92 I CB -0.505 37.514 38.000 0.030 0.000 1.051 92 I HN 0.197 nan 8.210 nan 0.000 0.413 93 E N 1.148 121.333 120.200 -0.025 0.000 2.047 93 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 93 E C 2.256 178.827 176.600 -0.048 0.000 0.987 93 E CA 2.060 58.445 56.400 -0.025 0.000 0.799 93 E CB -0.178 29.529 29.700 0.010 0.000 0.752 93 E HN 0.500 nan 8.360 nan 0.000 0.449 94 S N -0.721 114.965 115.700 -0.024 0.000 2.371 94 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 94 S C 2.169 176.701 174.600 -0.114 0.000 1.029 94 S CA 1.123 59.317 58.200 -0.009 0.000 0.978 94 S CB -0.664 62.616 63.200 0.133 0.000 0.833 94 S HN 0.122 nan 8.310 nan 0.000 0.466 95 V N 1.889 121.686 119.914 -0.194 0.000 2.270 95 V HA -0.119 4.001 4.120 -0.001 0.000 0.245 95 V C 2.717 178.652 176.094 -0.265 0.000 1.043 95 V CA 1.688 63.827 62.300 -0.268 0.000 1.014 95 V CB -0.825 30.674 31.823 -0.540 0.000 0.645 95 V HN 0.455 nan 8.190 nan 0.000 0.447 96 V N -0.147 119.649 119.914 -0.196 0.000 2.343 96 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 96 V C 2.570 178.582 176.094 -0.136 0.000 1.051 96 V CA 2.578 64.795 62.300 -0.139 0.000 1.036 96 V CB -1.017 30.750 31.823 -0.094 0.000 0.654 96 V HN 0.614 nan 8.190 nan 0.000 0.451 97 T N 0.413 114.885 114.554 -0.137 0.000 2.708 97 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 97 T C 2.075 176.677 174.700 -0.163 0.000 1.037 97 T CA 1.723 63.752 62.100 -0.118 0.000 1.146 97 T CB -0.424 68.390 68.868 -0.089 0.000 0.865 97 T HN 0.575 nan 8.240 nan 0.000 0.435 98 A N 1.425 124.073 122.820 -0.286 0.000 1.902 98 A HA 0.183 4.502 4.320 -0.001 0.000 0.217 98 A C 2.656 180.067 177.584 -0.287 0.000 1.181 98 A CA 1.807 53.611 52.037 -0.388 0.000 0.623 98 A CB -1.139 17.293 19.000 -0.946 0.000 0.818 98 A HN 0.500 nan 8.150 nan 0.000 0.443 99 A N -0.885 121.774 122.820 -0.269 0.000 1.940 99 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 99 A C 2.277 179.812 177.584 -0.082 0.000 1.176 99 A CA 1.796 53.755 52.037 -0.129 0.000 0.631 99 A CB -1.331 17.610 19.000 -0.098 0.000 0.814 99 A HN 0.615 nan 8.150 nan 0.000 0.446 100 C N -1.569 117.679 119.300 -0.086 0.000 2.425 100 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 100 C C 2.834 177.805 174.990 -0.033 0.000 1.280 100 C CA 1.265 60.252 59.018 -0.051 0.000 1.744 100 C CB -1.201 26.508 27.740 -0.051 0.000 1.989 100 C HN 0.682 nan 8.230 nan 0.000 0.491 101 Q N 0.269 120.042 119.800 -0.045 0.000 2.124 101 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 101 Q C 2.011 178.029 176.000 0.030 0.000 0.977 101 Q CA 1.431 57.228 55.803 -0.011 0.000 0.850 101 Q CB -0.263 28.460 28.738 -0.025 0.000 0.901 101 Q HN 0.497 nan 8.270 nan 0.000 0.429 102 L N -0.409 120.815 121.223 0.002 0.000 1.988 102 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 102 L C 2.189 179.084 176.870 0.043 0.000 1.071 102 L CA 1.999 56.847 54.840 0.014 0.000 0.744 102 L CB -1.471 40.573 42.059 -0.025 0.000 0.893 102 L HN 0.190 nan 8.230 nan 0.000 0.433 103 A N -0.913 121.916 122.820 0.015 0.000 1.948 103 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 103 A C 2.502 180.108 177.584 0.036 0.000 1.177 103 A CA 1.646 53.694 52.037 0.018 0.000 0.636 103 A CB -0.482 18.518 19.000 -0.000 0.000 0.815 103 A HN 0.259 nan 8.150 nan 0.000 0.449 104 R N -1.238 119.284 120.500 0.037 0.000 2.066 104 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 104 R C 2.177 178.513 176.300 0.060 0.000 1.131 104 R CA 1.619 57.738 56.100 0.032 0.000 0.955 104 R CB -0.943 29.368 30.300 0.018 0.000 0.851 104 R HN 0.803 nan 8.270 nan 0.000 0.432 105 H N 1.905 120.968 119.070 -0.012 0.000 2.426 105 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 105 H C 0.834 176.160 175.328 -0.005 0.000 1.107 105 H CA 1.712 57.756 56.048 -0.008 0.000 1.298 105 H CB 0.180 29.938 29.762 -0.006 0.000 1.377 105 H HN 0.208 nan 8.280 nan 0.000 0.519 106 R N 1.020 121.643 120.500 0.206 0.000 2.555 106 R HA 0.108 4.448 4.340 -0.001 0.000 0.272 106 R C 0.204 176.541 176.300 0.062 0.000 1.089 106 R CA -0.114 56.069 56.100 0.138 0.000 1.126 106 R CB -0.067 30.285 30.300 0.087 0.000 1.250 106 R HN 0.004 nan 8.270 nan 0.000 0.551 107 K N 0.587 121.008 120.400 0.035 0.000 3.012 107 K HA -0.217 4.102 4.320 -0.001 0.000 0.259 107 K C -0.244 176.362 176.600 0.010 0.000 0.989 107 K CA 1.042 57.333 56.287 0.007 0.000 0.728 107 K CB -1.253 31.245 32.500 -0.003 0.000 1.260 107 K HN 0.448 nan 8.250 nan 0.000 0.480 108 S N -0.998 114.711 115.700 0.015 0.000 2.718 108 S HA 0.494 4.963 4.470 -0.001 0.000 0.300 108 S C 0.806 175.408 174.600 0.004 0.000 1.117 108 S CA -0.034 58.172 58.200 0.010 0.000 1.002 108 S CB 2.057 65.265 63.200 0.013 0.000 1.092 108 S HN 0.250 nan 8.310 nan 0.000 0.542 109 S N 0.468 116.169 115.700 0.001 0.000 2.559 109 S HA 0.314 4.783 4.470 -0.001 0.000 0.226 109 S C -0.003 174.595 174.600 -0.004 0.000 1.030 109 S CA -0.154 58.044 58.200 -0.002 0.000 0.956 109 S CB 0.093 63.291 63.200 -0.003 0.000 0.900 109 S HN 0.724 nan 8.310 nan 0.000 0.510 110 T N 3.241 117.794 114.554 -0.002 0.000 2.855 110 T HA 0.452 4.801 4.350 -0.001 0.000 0.281 110 T C -1.019 173.677 174.700 -0.006 0.000 1.007 110 T CA -0.494 61.603 62.100 -0.004 0.000 1.009 110 T CB 1.513 70.379 68.868 -0.003 0.000 0.983 110 T HN 0.172 nan 8.240 nan 0.000 0.455 111 L N 3.562 124.779 121.223 -0.010 0.000 2.290 111 L HA 0.518 4.858 4.340 -0.001 0.000 0.284 111 L C -0.168 176.695 176.870 -0.011 0.000 1.078 111 L CA -0.007 54.825 54.840 -0.014 0.000 0.815 111 L CB 0.544 42.590 42.059 -0.022 0.000 1.162 111 L HN 0.777 nan 8.230 nan 0.000 0.435 112 E N 3.135 123.329 120.200 -0.010 0.000 2.369 112 E HA 0.241 4.590 4.350 -0.001 0.000 0.270 112 E C 0.886 177.480 176.600 -0.009 0.000 0.909 112 E CA -0.935 55.460 56.400 -0.007 0.000 0.775 112 E CB 2.290 31.988 29.700 -0.002 0.000 1.270 112 E HN 0.375 nan 8.360 nan 0.000 0.445 113 V N 2.211 122.121 119.914 -0.007 0.000 2.277 113 V HA -0.405 3.714 4.120 -0.001 0.000 0.253 113 V C 2.296 178.385 176.094 -0.009 0.000 1.067 113 V CA 2.740 65.035 62.300 -0.007 0.000 1.047 113 V CB -0.955 30.867 31.823 -0.001 0.000 0.649 113 V HN 0.756 nan 8.190 nan 0.000 0.447 114 K N 0.262 120.659 120.400 -0.004 0.000 2.089 114 K HA -0.265 4.055 4.320 -0.001 0.000 0.210 114 K C 1.658 178.251 176.600 -0.012 0.000 1.048 114 K CA 2.280 58.563 56.287 -0.005 0.000 0.926 114 K CB -0.643 31.857 32.500 0.000 0.000 0.714 114 K HN 0.473 nan 8.250 nan 0.000 0.448 115 D N 1.174 121.567 120.400 -0.012 0.000 2.084 115 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 115 D C 2.261 178.557 176.300 -0.007 0.000 0.990 115 D CA 1.695 55.687 54.000 -0.013 0.000 0.826 115 D CB -0.306 40.484 40.800 -0.017 0.000 0.971 115 D HN 0.152 nan 8.370 nan 0.000 0.453 116 V N 1.289 121.195 119.914 -0.014 0.000 2.343 116 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 116 V C 2.662 178.754 176.094 -0.003 0.000 1.051 116 V CA 1.739 64.035 62.300 -0.007 0.000 1.036 116 V CB -0.743 31.062 31.823 -0.029 0.000 0.654 116 V HN 0.209 nan 8.190 nan 0.000 0.451 117 Q N -0.317 119.465 119.800 -0.030 0.000 2.124 117 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 117 Q C 2.231 178.160 176.000 -0.117 0.000 0.977 117 Q CA 1.919 57.679 55.803 -0.071 0.000 0.850 117 Q CB -0.172 28.535 28.738 -0.051 0.000 0.901 117 Q HN 0.571 nan 8.270 nan 0.000 0.429 118 L N 0.317 121.499 121.223 -0.068 0.000 2.027 118 L HA -0.177 4.162 4.340 -0.001 0.000 0.206 118 L C 2.374 179.205 176.870 -0.065 0.000 1.074 118 L CA 2.573 57.365 54.840 -0.080 0.000 0.745 118 L CB -0.844 41.191 42.059 -0.041 0.000 0.898 118 L HN 0.396 nan 8.230 nan 0.000 0.433 119 H N -0.820 118.199 119.070 -0.085 0.000 2.353 119 H HA -0.144 4.412 4.556 -0.001 0.000 0.300 119 H C 2.050 177.384 175.328 0.010 0.000 1.090 119 H CA 2.305 58.329 56.048 -0.040 0.000 1.327 119 H CB -0.287 29.461 29.762 -0.023 0.000 1.383 119 H HN 0.386 nan 8.280 nan 0.000 0.508 120 L N 0.133 121.284 121.223 -0.120 0.000 2.012 120 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 120 L C 2.489 179.218 176.870 -0.236 0.000 1.073 120 L CA 1.974 56.736 54.840 -0.130 0.000 0.748 120 L CB -0.435 41.551 42.059 -0.122 0.000 0.891 120 L HN 0.458 nan 8.230 nan 0.000 0.431 121 E N -0.399 119.535 120.200 -0.444 0.000 2.072 121 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 121 E C 2.382 178.743 176.600 -0.399 0.000 0.985 121 E CA 0.838 56.753 56.400 -0.809 0.000 0.801 121 E CB -0.002 28.968 29.700 -1.215 0.000 0.750 121 E HN 0.408 nan 8.360 nan 0.000 0.452 122 R N 0.196 120.545 120.500 -0.252 0.000 2.062 122 R HA -0.038 4.302 4.340 -0.001 0.000 0.226 122 R C 2.200 178.406 176.300 -0.156 0.000 1.125 122 R CA 0.949 56.965 56.100 -0.140 0.000 0.966 122 R CB 0.080 30.326 30.300 -0.089 0.000 0.861 122 R HN 0.112 nan 8.270 nan 0.000 0.433 123 Q N -1.624 118.012 119.800 -0.273 0.000 2.373 123 Q HA -0.029 4.310 4.340 -0.001 0.000 0.210 123 Q C 1.251 176.961 176.000 -0.483 0.000 0.913 123 Q CA 0.866 56.438 55.803 -0.386 0.000 0.911 123 Q CB 0.281 28.705 28.738 -0.524 0.000 1.040 123 Q HN 0.398 nan 8.270 nan 0.000 0.521 124 W N 0.890 122.048 121.300 -0.237 0.000 2.993 124 W HA 0.236 4.895 4.660 -0.002 0.000 0.290 124 W C 0.593 177.072 176.519 -0.066 0.000 1.203 124 W CA -0.324 56.957 57.345 -0.105 0.000 1.582 124 W CB 0.495 29.923 29.460 -0.053 0.000 1.033 124 W HN 0.073 nan 8.180 nan 0.000 0.594 128 I N 0.000 120.644 120.570 0.123 0.000 0.000 128 I HA 0.000 4.169 4.170 -0.001 0.000 0.000 128 I CA 0.000 61.354 61.300 0.089 0.000 0.000 128 I CB 0.000 38.027 38.000 0.044 0.000 0.000 128 I HN 0.000 nan 8.210 nan 0.000 0.000