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 2hjb_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.488 176.600 -0.186 0.000 1.382 71 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 71 E CB 0.000 29.729 29.700 0.048 0.000 0.812 72 V N 0.303 119.962 119.914 -0.425 0.000 2.913 72 V HA 0.043 4.162 4.120 -0.002 0.000 0.260 72 V C 1.194 177.243 176.094 -0.076 0.000 1.098 72 V CA 1.726 63.642 62.300 -0.641 0.000 1.121 72 V CB -0.682 30.780 31.823 -0.602 0.000 0.714 72 V HN 0.154 nan 8.190 nan 0.000 0.487 73 N N 0.836 119.518 118.700 -0.030 0.000 2.461 73 N HA 0.102 4.841 4.740 -0.002 0.000 0.188 73 N C 0.803 176.361 175.510 0.081 0.000 1.134 73 N CA 0.793 53.864 53.050 0.035 0.000 0.878 73 N CB 0.150 38.641 38.487 0.006 0.000 0.972 73 N HN 0.578 nan 8.380 nan 0.000 0.456 74 S N -0.575 115.198 115.700 0.122 0.000 2.554 74 S HA 0.155 4.624 4.470 -0.002 0.000 0.278 74 S C 1.422 176.174 174.600 0.253 0.000 1.242 74 S CA -0.702 57.590 58.200 0.154 0.000 1.051 74 S CB 0.621 63.910 63.200 0.148 0.000 0.986 74 S HN 0.302 nan 8.310 nan 0.000 0.502 75 c N 2.873 121.577 118.600 0.174 0.000 2.432 75 c HA -0.010 4.559 4.570 -0.002 0.000 0.280 75 c C 1.844 176.053 174.090 0.198 0.000 1.353 75 c CA 0.249 56.681 56.329 0.171 0.000 1.766 75 c CB -1.178 41.380 42.510 0.080 0.000 1.924 75 c HN 0.815 nan 8.230 nan 0.000 0.509 76 D N -0.826 119.679 120.400 0.175 0.000 2.371 76 D HA -0.015 4.624 4.640 -0.002 0.000 0.221 76 D C 0.547 176.965 176.300 0.196 0.000 0.986 76 D CA 0.169 54.263 54.000 0.157 0.000 0.899 76 D CB -0.412 40.463 40.800 0.125 0.000 0.902 76 D HN 0.645 nan 8.370 nan 0.000 0.530 77 Y N 1.887 122.239 120.300 0.085 0.000 2.712 77 Y HA -0.147 4.403 4.550 -0.001 0.000 0.333 77 Y C 1.749 177.602 175.900 -0.078 0.000 1.225 77 Y CA -0.642 57.445 58.100 -0.021 0.000 1.499 77 Y CB 0.545 38.882 38.460 -0.204 0.000 1.288 77 Y HN 0.100 nan 8.280 nan 0.000 0.575 78 W N 5.863 126.770 121.300 -0.656 0.000 2.374 78 W HA -0.145 4.513 4.660 -0.002 0.000 0.288 78 W C 0.875 177.179 176.519 -0.359 0.000 1.218 78 W CA 1.225 58.318 57.345 -0.420 0.000 1.245 78 W CB -0.492 28.730 29.460 -0.397 0.000 1.126 78 W HN 0.614 nan 8.180 nan 0.000 0.545 79 R N -0.070 119.445 120.500 -1.642 0.000 2.237 79 R HA -0.096 4.243 4.340 -0.002 0.000 0.219 79 R C 1.069 177.227 176.300 -0.236 0.000 1.080 79 R CA 0.968 56.369 56.100 -1.165 0.000 0.995 79 R CB -0.532 29.063 30.300 -1.174 0.000 0.875 79 R HN 0.225 nan 8.270 nan 0.000 0.462 80 H N -0.226 118.809 119.070 -0.058 0.000 2.610 80 H HA 0.043 4.598 4.556 -0.002 0.000 0.302 80 H C 1.714 177.060 175.328 0.031 0.000 1.063 80 H CA -0.617 55.484 56.048 0.090 0.000 1.159 80 H CB -0.496 29.324 29.762 0.095 0.000 1.427 80 H HN 0.347 nan 8.280 nan 0.000 0.553 81 c N -1.011 117.695 118.600 0.177 0.000 2.456 81 c HA 0.407 4.976 4.570 -0.002 0.000 0.279 81 c C 1.820 175.933 174.090 0.039 0.000 1.427 81 c CA 0.368 56.766 56.329 0.115 0.000 1.778 81 c CB -0.762 41.836 42.510 0.148 0.000 1.842 81 c HN 0.477 nan 8.230 nan 0.000 0.531 82 A N 0.274 123.060 122.820 -0.057 0.000 2.643 82 A HA 0.603 4.922 4.320 -0.002 0.000 0.295 82 A C -0.046 177.142 177.584 -0.660 0.000 1.065 82 A CA -0.064 51.826 52.037 -0.245 0.000 0.986 82 A CB -0.107 18.862 19.000 -0.052 0.000 1.212 82 A HN 0.325 nan 8.150 nan 0.000 0.516 83 V N 1.203 120.765 119.914 -0.587 0.000 2.461 83 V HA 0.266 4.385 4.120 -0.002 0.000 0.275 83 V C -0.422 175.471 176.094 -0.335 0.000 1.047 83 V CA -0.053 61.913 62.300 -0.557 0.000 0.955 83 V CB 1.281 32.886 31.823 -0.364 0.000 0.988 83 V HN 0.553 nan 8.190 nan 0.000 0.471 84 D N 3.757 123.958 120.400 -0.332 0.000 2.438 84 D HA 0.638 5.277 4.640 -0.002 0.000 0.257 84 D C 0.120 176.215 176.300 -0.341 0.000 1.148 84 D CA 0.538 54.360 54.000 -0.297 0.000 0.902 84 D CB 0.698 41.322 40.800 -0.293 0.000 1.062 84 D HN 0.812 nan 8.370 nan 0.000 0.518 85 G N 1.335 109.941 108.800 -0.324 0.000 2.344 85 G HA2 0.221 4.180 3.960 -0.002 0.000 0.282 85 G HA3 0.221 4.180 3.960 -0.002 0.000 0.282 85 G C -1.508 173.160 174.900 -0.387 0.000 1.281 85 G CA -0.981 43.911 45.100 -0.347 0.000 0.877 85 G HN 0.187 nan 8.290 nan 0.000 0.494 86 F N 0.904 120.938 119.950 0.139 0.000 2.420 86 F HA 0.587 5.114 4.527 -0.001 0.000 0.342 86 F C 0.857 176.602 175.800 -0.091 0.000 1.113 86 F CA -0.832 57.142 58.000 -0.042 0.000 1.059 86 F CB 1.570 40.482 39.000 -0.147 0.000 1.128 86 F HN 0.143 nan 8.300 nan 0.000 0.475 87 L N 3.081 124.325 121.223 0.035 0.000 2.477 87 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 87 L C 0.810 177.662 176.870 -0.029 0.000 1.157 87 L CA -0.459 54.339 54.840 -0.069 0.000 0.889 87 L CB 0.400 42.368 42.059 -0.151 0.000 1.158 87 L HN 0.926 nan 8.230 nan 0.000 0.473 88 c N 0.471 119.062 118.600 -0.016 0.000 2.419 88 c HA -0.156 4.413 4.570 -0.002 0.000 0.281 88 c C 2.825 176.910 174.090 -0.008 0.000 1.336 88 c CA 1.163 57.484 56.329 -0.015 0.000 1.770 88 c CB -0.996 41.532 42.510 0.029 0.000 1.929 88 c HN 1.052 nan 8.230 nan 0.000 0.509 89 S N -0.832 114.867 115.700 -0.002 0.000 2.469 89 S HA -0.144 4.325 4.470 -0.002 0.000 0.238 89 S C 1.273 175.865 174.600 -0.013 0.000 0.998 89 S CA 1.627 59.826 58.200 -0.002 0.000 0.957 89 S CB -0.770 62.434 63.200 0.007 0.000 0.764 89 S HN 0.712 nan 8.310 nan 0.000 0.514 90 c N 0.253 118.840 118.600 -0.022 0.000 2.791 90 c HA 0.403 4.972 4.570 -0.002 0.000 0.270 90 c C 1.598 175.659 174.090 -0.048 0.000 1.257 90 c CA -0.655 55.656 56.329 -0.030 0.000 1.699 90 c CB -1.591 40.903 42.510 -0.026 0.000 1.904 90 c HN 0.690 nan 8.230 nan 0.000 0.603 91 c N 0.598 119.168 118.600 -0.051 0.000 2.994 91 c HA 0.498 5.067 4.570 -0.002 0.000 0.284 91 c C 1.854 175.948 174.090 0.008 0.000 1.404 91 c CA 0.409 56.700 56.329 -0.063 0.000 1.775 91 c CB -1.367 41.045 42.510 -0.163 0.000 2.458 91 c HN 0.766 nan 8.230 nan 0.000 0.593 92 G N 0.759 109.561 108.800 0.002 0.000 2.175 92 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.244 92 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.244 92 G C 0.357 175.268 174.900 0.018 0.000 0.982 92 G CA 0.207 45.314 45.100 0.012 0.000 0.641 92 G HN 0.785 nan 8.290 nan 0.000 0.527 93 G N -1.128 107.685 108.800 0.021 0.000 2.990 93 G HA2 0.934 4.893 3.960 -0.002 0.000 0.208 93 G HA3 0.934 4.893 3.960 -0.002 0.000 0.208 93 G C 0.124 175.033 174.900 0.014 0.000 1.334 93 G CA 0.888 46.002 45.100 0.023 0.000 1.024 93 G HN 1.447 nan 8.290 nan 0.000 0.574 94 T N -4.749 109.817 114.554 0.020 0.000 2.838 94 T HA 0.447 4.796 4.350 -0.002 0.000 0.292 94 T C 1.529 176.249 174.700 0.034 0.000 1.113 94 T CA 0.641 62.750 62.100 0.016 0.000 1.008 94 T CB 0.993 69.866 68.868 0.008 0.000 1.259 94 T HN 0.882 nan 8.240 nan 0.000 0.520 95 T N -1.225 113.353 114.554 0.040 0.000 2.802 95 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 95 T C 1.568 176.316 174.700 0.079 0.000 1.062 95 T CA 2.086 64.237 62.100 0.086 0.000 1.133 95 T CB -1.154 67.763 68.868 0.082 0.000 0.852 95 T HN 1.099 nan 8.240 nan 0.000 0.485 96 T N -1.201 113.381 114.554 0.047 0.000 3.111 96 T HA 0.352 4.701 4.350 -0.002 0.000 0.284 96 T C 0.344 175.061 174.700 0.028 0.000 0.983 96 T CA 0.004 62.126 62.100 0.037 0.000 0.900 96 T CB 0.272 69.151 68.868 0.018 0.000 1.132 96 T HN 0.642 nan 8.240 nan 0.000 0.531 97 T N -0.600 113.973 114.554 0.032 0.000 2.900 97 T HA 0.619 4.968 4.350 -0.002 0.000 0.295 97 T C -0.197 174.527 174.700 0.041 0.000 1.044 97 T CA -0.711 61.405 62.100 0.027 0.000 0.995 97 T CB 1.003 69.880 68.868 0.015 0.000 1.072 97 T HN 0.224 nan 8.240 nan 0.000 0.473 98 c N 3.985 122.611 118.600 0.042 0.000 2.601 98 c HA 0.490 5.059 4.570 -0.002 0.000 0.409 98 c C -1.785 172.336 174.090 0.050 0.000 1.293 98 c CA -0.694 55.671 56.329 0.060 0.000 2.101 98 c CB -0.228 42.317 42.510 0.058 0.000 2.639 98 c HN 0.725 nan 8.230 nan 0.000 0.592 99 P HA 0.125 nan 4.420 nan 0.000 0.269 99 P C -2.521 174.784 177.300 0.009 0.000 1.217 99 P CA -0.704 62.430 63.100 0.058 0.000 0.783 99 P CB -0.424 31.358 31.700 0.136 0.000 0.898 100 P HA 0.006 nan 4.420 nan 0.000 0.261 100 P C 0.945 178.209 177.300 -0.060 0.000 1.173 100 P CA 1.593 64.677 63.100 -0.027 0.000 0.760 100 P CB -0.190 31.496 31.700 -0.024 0.000 0.783 101 G N 1.865 110.632 108.800 -0.055 0.000 2.159 101 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.256 101 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.256 101 G C 0.141 174.979 174.900 -0.102 0.000 0.977 101 G CA 0.261 45.317 45.100 -0.073 0.000 0.652 101 G HN 0.817 nan 8.290 nan 0.000 0.531 102 S N -0.568 115.076 115.700 -0.093 0.000 2.501 102 S HA 0.787 5.257 4.470 -0.002 0.000 0.301 102 S C -0.311 174.285 174.600 -0.007 0.000 1.096 102 S CA 0.039 58.189 58.200 -0.082 0.000 1.063 102 S CB 2.492 65.627 63.200 -0.108 0.000 1.042 102 S HN 0.510 nan 8.310 nan 0.000 0.494 103 T N 4.277 118.842 114.554 0.018 0.000 2.794 103 T HA 0.528 4.877 4.350 -0.002 0.000 0.280 103 T C -2.761 171.983 174.700 0.072 0.000 0.987 103 T CA -1.339 60.783 62.100 0.038 0.000 0.993 103 T CB 1.236 70.127 68.868 0.039 0.000 0.939 103 T HN 0.448 nan 8.240 nan 0.000 0.449 104 P HA 0.139 nan 4.420 nan 0.000 0.268 104 P C -0.183 177.191 177.300 0.124 0.000 1.205 104 P CA -0.427 62.726 63.100 0.088 0.000 0.771 104 P CB 0.334 32.049 31.700 0.025 0.000 0.858 105 S N 3.754 119.575 115.700 0.202 0.000 2.548 105 S HA 0.246 4.715 4.470 -0.002 0.000 0.277 105 S C -1.494 173.266 174.600 0.267 0.000 1.315 105 S CA -0.860 57.487 58.200 0.245 0.000 1.050 105 S CB 0.340 63.727 63.200 0.312 0.000 0.918 105 S HN 0.347 nan 8.310 nan 0.000 0.497 106 P HA 0.113 nan 4.420 nan 0.000 0.225 106 P C 0.607 178.056 177.300 0.249 0.000 1.156 106 P CA 0.515 63.718 63.100 0.171 0.000 0.787 106 P CB -0.251 31.523 31.700 0.124 0.000 0.802 107 I N -3.060 117.663 120.570 0.255 0.000 3.100 107 I HA 0.747 4.916 4.170 -0.002 0.000 0.312 107 I C -0.135 175.934 176.117 -0.079 0.000 1.063 107 I CA -1.152 60.232 61.300 0.141 0.000 1.031 107 I CB 2.150 40.319 38.000 0.282 0.000 1.243 107 I HN -0.129 nan 8.210 nan 0.000 0.483 111 G N 1.889 110.761 108.800 0.119 0.000 2.432 111 G HA2 0.707 4.667 3.960 -0.002 0.000 0.331 111 G HA3 0.707 4.667 3.960 -0.002 0.000 0.331 111 G C -1.105 173.864 174.900 0.115 0.000 1.170 111 G CA -0.418 44.825 45.100 0.238 0.000 0.943 111 G HN 0.403 nan 8.290 nan 0.000 0.483 112 T N 0.839 115.472 114.554 0.131 0.000 2.821 112 T HA 0.418 4.767 4.350 -0.002 0.000 0.307 112 T C -0.502 174.303 174.700 0.175 0.000 1.034 112 T CA -0.182 61.993 62.100 0.126 0.000 0.953 112 T CB 0.220 69.143 68.868 0.091 0.000 0.968 112 T HN 0.559 nan 8.240 nan 0.000 0.462 113 c N 2.696 121.442 118.600 0.243 0.000 2.417 113 c HA 0.468 5.037 4.570 -0.002 0.000 0.324 113 c C 0.352 174.702 174.090 0.433 0.000 1.240 113 c CA -1.094 55.434 56.329 0.331 0.000 1.632 113 c CB 0.204 42.911 42.510 0.328 0.000 2.241 113 c HN 0.963 nan 8.230 nan 0.000 0.499 114 H N 2.488 121.707 119.070 0.248 0.000 2.742 114 H HA 0.214 4.769 4.556 -0.001 0.000 0.302 114 H C 0.321 175.596 175.328 -0.089 0.000 1.069 114 H CA 0.469 56.574 56.048 0.095 0.000 1.446 114 H CB 0.431 30.202 29.762 0.016 0.000 1.462 114 H HN 0.645 nan 8.280 nan 0.000 0.499 115 N N 6.732 124.969 118.700 -0.772 0.000 2.401 115 N HA 0.050 4.789 4.740 -0.002 0.000 0.255 115 N C -1.915 173.088 175.510 -0.845 0.000 1.110 115 N CA -2.175 50.022 53.050 -1.421 0.000 0.949 115 N CB 1.241 38.866 38.487 -1.437 0.000 1.110 115 N HN 0.515 nan 8.380 nan 0.000 0.490 116 P HA -0.069 nan 4.420 nan 0.000 0.229 116 P C 0.626 177.697 177.300 -0.382 0.000 1.160 116 P CA 1.045 63.926 63.100 -0.365 0.000 0.777 116 P CB 0.332 31.809 31.700 -0.371 0.000 0.814 117 H N 1.235 120.127 119.070 -0.297 0.000 2.317 117 H HA -0.053 4.502 4.556 -0.001 0.000 0.304 117 H C 1.417 176.654 175.328 -0.152 0.000 1.067 117 H CA 1.854 57.787 56.048 -0.191 0.000 1.352 117 H CB -0.655 28.987 29.762 -0.200 0.000 1.398 117 H HN 0.328 nan 8.280 nan 0.000 0.510 118 D N -0.870 119.477 120.400 -0.088 0.000 2.369 118 D HA 0.078 4.718 4.640 -0.002 0.000 0.211 118 D C 1.458 177.703 176.300 -0.091 0.000 1.077 118 D CA 0.596 54.559 54.000 -0.061 0.000 0.842 118 D CB -0.046 40.739 40.800 -0.026 0.000 0.947 118 D HN 0.407 nan 8.370 nan 0.000 0.509 119 G N 0.559 109.264 108.800 -0.158 0.000 2.153 119 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.252 119 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.252 119 G C 0.040 174.762 174.900 -0.296 0.000 0.994 119 G CA 0.529 45.566 45.100 -0.104 0.000 0.698 119 G HN 0.498 nan 8.290 nan 0.000 0.521 120 K N -0.304 119.837 120.400 -0.433 0.000 2.281 120 K HA 0.566 4.885 4.320 -0.002 0.000 0.242 120 K C -1.257 175.079 176.600 -0.441 0.000 0.971 120 K CA -0.994 55.074 56.287 -0.365 0.000 0.834 120 K CB 1.236 33.577 32.500 -0.265 0.000 1.181 120 K HN 0.051 nan 8.250 nan 0.000 0.435 121 D N 0.788 120.983 120.400 -0.342 0.000 2.256 121 D HA 0.297 4.936 4.640 -0.002 0.000 0.240 121 D C -1.281 174.877 176.300 -0.237 0.000 1.062 121 D CA -0.094 53.826 54.000 -0.134 0.000 0.832 121 D CB 0.672 41.469 40.800 -0.006 0.000 1.135 121 D HN 0.215 nan 8.370 nan 0.000 0.484 122 Y N 0.762 121.117 120.300 0.091 0.000 2.485 122 Y HA 0.407 4.956 4.550 -0.001 0.000 0.345 122 Y C 0.050 176.000 175.900 0.085 0.000 0.998 122 Y CA -1.062 57.108 58.100 0.116 0.000 1.059 122 Y CB 1.269 39.877 38.460 0.247 0.000 1.234 122 Y HN 0.130 nan 8.280 nan 0.000 0.461 123 L N 4.916 126.233 121.223 0.156 0.000 2.360 123 L HA 0.260 4.599 4.340 -0.002 0.000 0.276 123 L C -0.754 176.120 176.870 0.006 0.000 1.121 123 L CA -0.170 54.705 54.840 0.059 0.000 0.845 123 L CB 0.163 42.232 42.059 0.016 0.000 1.143 123 L HN 0.412 nan 8.230 nan 0.000 0.452 124 I N 2.527 123.025 120.570 -0.119 0.000 2.406 124 I HA 0.215 4.384 4.170 -0.002 0.000 0.290 124 I C 0.237 176.030 176.117 -0.540 0.000 0.999 124 I CA -0.187 60.905 61.300 -0.346 0.000 1.124 124 I CB 1.624 39.325 38.000 -0.498 0.000 1.289 124 I HN 0.449 nan 8.210 nan 0.000 0.441 125 S N 5.768 121.210 115.700 -0.429 0.000 2.475 125 S HA 0.449 4.918 4.470 -0.002 0.000 0.281 125 S C -0.706 173.610 174.600 -0.473 0.000 1.198 125 S CA -0.244 57.722 58.200 -0.390 0.000 1.063 125 S CB 0.111 63.234 63.200 -0.127 0.000 0.972 125 S HN 0.352 nan 8.310 nan 0.000 0.486 126 Y N 4.774 124.945 120.300 -0.216 0.000 2.921 126 Y HA 0.260 4.809 4.550 -0.002 0.000 0.346 126 Y C 0.794 176.602 175.900 -0.154 0.000 1.182 126 Y CA -0.795 57.232 58.100 -0.122 0.000 1.319 126 Y CB 0.089 38.494 38.460 -0.091 0.000 1.403 126 Y HN 0.609 nan 8.280 nan 0.000 0.554 127 H N 1.788 120.914 119.070 0.094 0.000 2.899 127 H HA 0.044 4.599 4.556 -0.001 0.000 0.303 127 H C -0.268 175.168 175.328 0.179 0.000 1.042 127 H CA 0.054 56.164 56.048 0.104 0.000 1.479 127 H CB 0.732 30.528 29.762 0.057 0.000 1.493 127 H HN 0.528 nan 8.280 nan 0.000 0.534 128 D N 2.166 122.763 120.400 0.329 0.000 2.329 128 D HA 0.103 4.742 4.640 -0.002 0.000 0.246 128 D C 0.080 176.554 176.300 0.289 0.000 1.111 128 D CA -0.114 54.107 54.000 0.368 0.000 0.941 128 D CB 1.160 42.246 40.800 0.477 0.000 1.169 128 D HN 0.417 nan 8.370 nan 0.000 0.441 129 c N 1.461 120.203 118.600 0.236 0.000 2.341 129 c HA 0.619 5.188 4.570 -0.002 0.000 0.338 129 c C 0.331 174.521 174.090 0.167 0.000 1.257 129 c CA -0.711 55.722 56.329 0.173 0.000 1.883 129 c CB 0.035 42.636 42.510 0.153 0.000 2.334 129 c HN 0.551 nan 8.230 nan 0.000 0.524 130 c N 0.805 119.485 118.600 0.135 0.000 3.044 130 c HA 0.899 5.468 4.570 -0.002 0.000 0.315 130 c C 1.126 175.249 174.090 0.054 0.000 1.320 130 c CA 0.422 56.828 56.329 0.128 0.000 1.582 130 c CB 0.857 43.462 42.510 0.157 0.000 2.039 130 c HN 1.281 nan 8.230 nan 0.000 0.466 131 G N 1.198 110.027 108.800 0.048 0.000 2.143 131 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.249 131 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.249 131 G C -0.372 174.497 174.900 -0.052 0.000 0.981 131 G CA 0.368 45.472 45.100 0.006 0.000 0.665 131 G HN 0.753 nan 8.290 nan 0.000 0.528 132 K N 0.523 120.869 120.400 -0.090 0.000 2.435 132 K HA 0.587 4.906 4.320 -0.002 0.000 0.251 132 K C 0.717 177.305 176.600 -0.020 0.000 0.954 132 K CA -0.249 55.942 56.287 -0.160 0.000 0.820 132 K CB 1.697 33.901 32.500 -0.493 0.000 1.292 132 K HN 0.243 nan 8.250 nan 0.000 0.436 133 T N -0.949 113.609 114.554 0.007 0.000 2.748 133 T HA 0.247 4.596 4.350 -0.002 0.000 0.304 133 T C 0.576 175.340 174.700 0.108 0.000 1.041 133 T CA -0.876 61.259 62.100 0.058 0.000 1.033 133 T CB 0.556 69.440 68.868 0.026 0.000 0.995 133 T HN 0.608 nan 8.240 nan 0.000 0.536 134 A N 0.077 122.921 122.820 0.039 0.000 2.566 134 A HA 0.173 4.492 4.320 -0.002 0.000 0.245 134 A C 1.854 179.224 177.584 -0.357 0.000 1.056 134 A CA -0.127 51.859 52.037 -0.085 0.000 0.757 134 A CB -0.826 18.208 19.000 0.056 0.000 0.979 134 A HN 1.164 nan 8.150 nan 0.000 0.508 135 c N 2.557 120.730 118.600 -0.711 0.000 2.429 135 c HA 0.205 4.774 4.570 -0.002 0.000 0.277 135 c C 2.209 175.807 174.090 -0.819 0.000 1.262 135 c CA 1.640 57.523 56.329 -0.743 0.000 1.733 135 c CB -1.599 40.383 42.510 -0.880 0.000 2.010 135 c HN 2.175 nan 8.230 nan 0.000 0.483 136 G N 0.413 108.230 108.800 -1.639 0.000 2.162 136 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 136 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 136 G C 0.096 174.691 174.900 -0.508 0.000 0.976 136 G CA 0.557 45.009 45.100 -1.080 0.000 0.655 136 G HN 0.720 nan 8.290 nan 0.000 0.533 137 R N -1.543 118.701 120.500 -0.427 0.000 2.637 137 R HA 0.607 4.946 4.340 -0.002 0.000 0.291 137 R C 0.876 177.213 176.300 0.061 0.000 0.963 137 R CA -0.128 55.904 56.100 -0.112 0.000 0.901 137 R CB 1.281 31.506 30.300 -0.125 0.000 1.160 137 R HN 0.634 nan 8.270 nan 0.000 0.457 138 c N 2.106 120.751 118.600 0.075 0.000 3.727 138 c HA -0.141 4.428 4.570 -0.002 0.000 0.293 138 c C 0.564 174.745 174.090 0.151 0.000 1.339 138 c CA 0.432 56.812 56.329 0.086 0.000 2.150 138 c CB -2.288 40.244 42.510 0.036 0.000 1.383 138 c HN 0.775 nan 8.230 nan 0.000 0.614 139 Q N 0.013 119.940 119.800 0.211 0.000 2.297 139 Q HA 0.442 4.781 4.340 -0.002 0.000 0.267 139 Q C -0.030 175.965 176.000 -0.008 0.000 1.006 139 Q CA 0.254 56.125 55.803 0.112 0.000 0.896 139 Q CB 0.490 29.306 28.738 0.130 0.000 1.186 139 Q HN 0.819 nan 8.270 nan 0.000 0.392 140 c N 3.752 122.299 118.600 -0.088 0.000 2.561 140 c HA 0.563 5.132 4.570 -0.002 0.000 0.319 140 c C -0.247 173.766 174.090 -0.129 0.000 1.198 140 c CA -0.817 55.461 56.329 -0.084 0.000 1.665 140 c CB 1.221 43.681 42.510 -0.084 0.000 2.258 140 c HN 1.029 nan 8.230 nan 0.000 0.493 141 N N 0.801 119.444 118.700 -0.096 0.000 2.621 141 N HA 0.415 5.154 4.740 -0.002 0.000 0.271 141 N C -1.335 174.129 175.510 -0.077 0.000 1.181 141 N CA 0.068 53.052 53.050 -0.110 0.000 0.805 141 N CB 0.798 39.227 38.487 -0.097 0.000 1.351 141 N HN 0.754 nan 8.380 nan 0.000 0.539 142 T N 1.612 116.112 114.554 -0.090 0.000 2.876 142 T HA 0.335 4.685 4.350 -0.002 0.000 0.289 142 T C -0.044 174.615 174.700 -0.069 0.000 1.014 142 T CA -0.547 61.521 62.100 -0.053 0.000 0.986 142 T CB 1.997 70.852 68.868 -0.021 0.000 1.021 142 T HN 0.368 nan 8.240 nan 0.000 0.458 143 Q N 0.654 120.434 119.800 -0.034 0.000 2.084 143 Q HA 0.170 4.509 4.340 -0.002 0.000 0.230 143 Q C -0.116 175.886 176.000 0.003 0.000 0.806 143 Q CA -0.174 55.612 55.803 -0.028 0.000 1.083 143 Q CB 0.747 29.469 28.738 -0.026 0.000 1.208 143 Q HN 0.643 nan 8.270 nan 0.000 0.462 144 T N 2.088 116.654 114.554 0.021 0.000 2.792 144 T HA 0.049 4.398 4.350 -0.002 0.000 0.286 144 T C 0.794 175.528 174.700 0.057 0.000 0.970 144 T CA 0.358 62.485 62.100 0.046 0.000 1.187 144 T CB 0.085 68.996 68.868 0.072 0.000 0.915 144 T HN 0.349 nan 8.240 nan 0.000 0.529 145 R N 0.081 120.612 120.500 0.051 0.000 4.000 145 R HA -0.152 4.187 4.340 -0.002 0.000 0.362 145 R C 0.346 176.677 176.300 0.051 0.000 1.183 145 R CA 0.736 56.869 56.100 0.054 0.000 1.011 145 R CB -0.874 29.467 30.300 0.069 0.000 1.501 145 R HN 0.663 nan 8.270 nan 0.000 0.553 146 E N 1.631 121.854 120.200 0.038 0.000 2.354 146 E HA 0.186 4.536 4.350 -0.002 0.000 0.269 146 E C -0.252 176.365 176.600 0.030 0.000 1.036 146 E CA 0.125 56.546 56.400 0.034 0.000 0.876 146 E CB 0.685 30.390 29.700 0.008 0.000 1.009 146 E HN 0.047 nan 8.360 nan 0.000 0.416 147 R N 3.272 123.790 120.500 0.029 0.000 2.808 147 R HA 0.485 4.824 4.340 -0.002 0.000 0.272 147 R C -2.330 173.884 176.300 -0.142 0.000 0.995 147 R CA -2.203 53.865 56.100 -0.053 0.000 0.917 147 R CB 0.970 31.233 30.300 -0.061 0.000 1.217 147 R HN 0.413 nan 8.270 nan 0.000 0.471 148 P HA 0.053 nan 4.420 nan 0.000 0.280 148 P C 0.858 177.592 177.300 -0.943 0.000 1.278 148 P CA -0.053 62.615 63.100 -0.720 0.000 0.787 148 P CB 0.313 31.567 31.700 -0.743 0.000 1.163 149 G N -0.705 107.484 108.800 -1.018 0.000 2.498 149 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 149 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 149 G C 0.912 175.768 174.900 -0.074 0.000 1.119 149 G CA 0.611 45.462 45.100 -0.414 0.000 0.766 149 G HN 0.634 nan 8.290 nan 0.000 0.552 150 Y N -0.371 119.901 120.300 -0.047 0.000 2.583 150 Y HA 0.362 4.912 4.550 -0.001 0.000 0.293 150 Y C 0.822 176.758 175.900 0.060 0.000 1.157 150 Y CA -0.419 57.679 58.100 -0.003 0.000 1.315 150 Y CB -0.085 38.361 38.460 -0.023 0.000 1.021 150 Y HN 0.197 nan 8.280 nan 0.000 0.536 151 E N 0.370 120.541 120.200 -0.049 0.000 3.167 151 E HA 0.114 4.463 4.350 -0.002 0.000 0.212 151 E C -0.229 176.450 176.600 0.131 0.000 1.143 151 E CA -0.446 56.005 56.400 0.086 0.000 1.002 151 E CB -0.041 29.677 29.700 0.028 0.000 1.315 151 E HN 0.265 nan 8.360 nan 0.000 0.422 152 F N 0.446 120.397 119.950 0.001 0.000 2.186 152 F HA -0.069 4.456 4.527 -0.002 0.000 0.299 152 F C 1.083 176.867 175.800 -0.028 0.000 1.090 152 F CA 1.069 59.022 58.000 -0.077 0.000 1.307 152 F CB 0.136 39.003 39.000 -0.221 0.000 1.019 152 F HN 0.314 nan 8.300 nan 0.000 0.489 153 F N -0.361 119.701 119.950 0.188 0.000 2.769 153 F HA 0.120 4.646 4.527 -0.002 0.000 0.304 153 F C 1.326 177.094 175.800 -0.052 0.000 1.158 153 F CA 0.315 58.290 58.000 -0.041 0.000 1.398 153 F CB -0.346 38.597 39.000 -0.096 0.000 1.094 153 F HN -0.106 nan 8.300 nan 0.000 0.553 154 L N -1.226 120.075 121.223 0.130 0.000 2.808 154 L HA 0.177 4.516 4.340 -0.002 0.000 0.246 154 L C -0.168 176.765 176.870 0.106 0.000 1.153 154 L CA -0.122 54.776 54.840 0.097 0.000 0.956 154 L CB -0.130 41.980 42.059 0.086 0.000 1.270 154 L HN 0.028 nan 8.230 nan 0.000 0.528 155 H N 1.213 120.270 119.070 -0.022 0.000 2.467 155 H HA 0.246 4.801 4.556 -0.001 0.000 0.326 155 H C 0.430 175.756 175.328 -0.003 0.000 1.094 155 H CA -0.773 55.235 56.048 -0.067 0.000 1.253 155 H CB 1.018 30.694 29.762 -0.144 0.000 1.439 155 H HN 0.059 nan 8.280 nan 0.000 0.479 156 N N 2.319 120.776 118.700 -0.406 0.000 2.235 156 N HA 0.017 4.756 4.740 -0.002 0.000 0.231 156 N C -0.679 174.494 175.510 -0.561 0.000 1.177 156 N CA -0.278 52.552 53.050 -0.367 0.000 0.874 156 N CB 0.377 38.724 38.487 -0.233 0.000 1.097 156 N HN 0.430 nan 8.380 nan 0.000 0.518 157 D N 0.483 120.314 120.400 -0.948 0.000 2.358 157 D HA 0.079 4.719 4.640 -0.002 0.000 0.224 157 D C 0.398 176.389 176.300 -0.515 0.000 1.123 157 D CA 0.081 53.723 54.000 -0.596 0.000 0.833 157 D CB 0.900 41.497 40.800 -0.338 0.000 0.946 157 D HN 0.322 nan 8.370 nan 0.000 0.505 158 V N -1.688 117.826 119.914 -0.667 0.000 3.019 158 V HA 0.505 4.624 4.120 -0.002 0.000 0.317 158 V C -0.038 175.620 176.094 -0.727 0.000 1.094 158 V CA -1.293 60.641 62.300 -0.609 0.000 1.000 158 V CB 2.026 33.427 31.823 -0.705 0.000 1.060 158 V HN -0.240 nan 8.190 nan 0.000 0.443 159 N N 1.389 119.744 118.700 -0.575 0.000 2.402 159 N HA 0.244 4.983 4.740 -0.002 0.000 0.252 159 N C 0.016 175.256 175.510 -0.450 0.000 1.118 159 N CA -0.298 52.478 53.050 -0.456 0.000 0.945 159 N CB 0.293 38.635 38.487 -0.241 0.000 1.147 159 N HN 0.878 nan 8.380 nan 0.000 0.495 160 W N 2.119 123.326 121.300 -0.155 0.000 2.961 160 W HA 0.056 4.715 4.660 -0.002 0.000 0.240 160 W C 1.423 177.971 176.519 0.049 0.000 1.305 160 W CA -0.406 56.901 57.345 -0.063 0.000 1.465 160 W CB 0.163 29.573 29.460 -0.084 0.000 1.135 160 W HN 0.564 nan 8.180 nan 0.000 0.688 161 c N 1.054 119.791 118.600 0.228 0.000 2.539 161 c HA -0.113 4.456 4.570 -0.002 0.000 0.271 161 c C 2.645 176.824 174.090 0.148 0.000 1.412 161 c CA 0.543 57.003 56.329 0.219 0.000 1.729 161 c CB -1.852 40.806 42.510 0.247 0.000 1.739 161 c HN 0.512 nan 8.230 nan 0.000 0.570 162 M N 0.314 119.968 119.600 0.090 0.000 2.346 162 M HA -0.053 4.426 4.480 -0.002 0.000 0.263 162 M C 1.680 178.035 176.300 0.092 0.000 1.064 162 M CA 2.346 57.673 55.300 0.045 0.000 1.083 162 M CB -0.416 32.162 32.600 -0.037 0.000 1.399 162 M HN 0.210 nan 8.290 nan 0.000 0.435 163 A N 0.305 123.212 122.820 0.146 0.000 2.390 163 A HA 0.311 4.630 4.320 -0.002 0.000 0.232 163 A C 0.286 177.946 177.584 0.127 0.000 1.233 163 A CA -0.569 51.554 52.037 0.144 0.000 0.907 163 A CB -0.265 18.850 19.000 0.191 0.000 0.967 163 A HN 0.543 nan 8.150 nan 0.000 0.512 164 N N 0.209 118.986 118.700 0.128 0.000 2.444 164 N HA -0.001 4.738 4.740 -0.002 0.000 0.255 164 N C 0.833 176.392 175.510 0.082 0.000 1.255 164 N CA 0.111 53.226 53.050 0.110 0.000 0.933 164 N CB 0.728 39.287 38.487 0.120 0.000 1.143 164 N HN 0.492 nan 8.380 nan 0.000 0.453 165 E N 0.807 121.047 120.200 0.068 0.000 2.114 165 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 165 E C 0.113 176.742 176.600 0.048 0.000 1.008 165 E CA 1.197 57.628 56.400 0.051 0.000 0.810 165 E CB 0.198 29.923 29.700 0.041 0.000 0.739 165 E HN 0.423 nan 8.360 nan 0.000 0.456 166 N N -0.820 117.912 118.700 0.053 0.000 2.354 166 N HA 0.037 4.776 4.740 -0.002 0.000 0.287 166 N C -0.197 175.358 175.510 0.073 0.000 1.016 166 N CA 0.132 53.213 53.050 0.053 0.000 0.871 166 N CB 1.762 40.272 38.487 0.039 0.000 1.299 166 N HN 0.030 nan 8.380 nan 0.000 0.482 167 S N 0.960 116.704 115.700 0.074 0.000 2.593 167 S HA 0.015 4.484 4.470 -0.002 0.000 0.217 167 S C 0.515 175.188 174.600 0.121 0.000 0.966 167 S CA -0.111 58.145 58.200 0.093 0.000 0.914 167 S CB -0.319 62.922 63.200 0.068 0.000 0.776 167 S HN 0.515 nan 8.310 nan 0.000 0.523 168 T N 3.882 118.501 114.554 0.109 0.000 2.908 168 T HA 0.162 4.511 4.350 -0.002 0.000 0.301 168 T C -0.550 174.271 174.700 0.202 0.000 1.019 168 T CA 0.026 62.206 62.100 0.134 0.000 1.152 168 T CB -0.214 68.706 68.868 0.087 0.000 0.966 168 T HN 0.364 nan 8.240 nan 0.000 0.540 169 F N 3.510 123.521 119.950 0.101 0.000 2.411 169 F HA 0.408 4.934 4.527 -0.001 0.000 0.350 169 F C 0.740 176.669 175.800 0.214 0.000 1.114 169 F CA -0.873 57.207 58.000 0.134 0.000 1.135 169 F CB 0.943 39.996 39.000 0.089 0.000 1.120 169 F HN 0.718 nan 8.300 nan 0.000 0.495 170 H N 4.761 123.415 119.070 -0.694 0.000 2.348 170 H HA 0.326 4.881 4.556 -0.001 0.000 0.306 170 H C -0.069 174.824 175.328 -0.726 0.000 1.034 170 H CA 1.269 56.986 56.048 -0.551 0.000 1.395 170 H CB 0.399 30.014 29.762 -0.245 0.000 1.495 170 H HN 0.707 nan 8.280 nan 0.000 0.616 171 c N -1.288 116.878 118.600 -0.723 0.000 3.336 171 c HA 0.774 5.343 4.570 -0.002 0.000 0.339 171 c C -0.673 173.427 174.090 0.018 0.000 1.468 171 c CA -0.641 55.440 56.329 -0.413 0.000 1.287 171 c CB 1.497 43.835 42.510 -0.287 0.000 1.682 171 c HN 0.447 nan 8.230 nan 0.000 0.451 172 T N 1.871 116.530 114.554 0.175 0.000 2.829 172 T HA 0.706 5.055 4.350 -0.002 0.000 0.280 172 T C 0.199 174.996 174.700 0.163 0.000 0.999 172 T CA -0.044 62.204 62.100 0.247 0.000 0.983 172 T CB 1.476 70.474 68.868 0.218 0.000 0.968 172 T HN 1.112 nan 8.240 nan 0.000 0.446 173 T N -0.321 114.355 114.554 0.203 0.000 2.927 173 T HA 0.635 4.984 4.350 -0.002 0.000 0.281 173 T C -0.073 174.776 174.700 0.248 0.000 0.998 173 T CA -0.830 61.379 62.100 0.183 0.000 1.019 173 T CB 1.107 70.068 68.868 0.155 0.000 1.061 173 T HN 0.319 nan 8.240 nan 0.000 0.518 174 S N 1.093 116.915 115.700 0.203 0.000 2.279 174 S HA 0.425 4.895 4.470 -0.002 0.000 0.176 174 S C -0.627 173.962 174.600 -0.019 0.000 1.554 174 S CA -0.704 57.586 58.200 0.150 0.000 1.242 174 S CB 0.494 63.944 63.200 0.418 0.000 1.163 174 S HN 0.673 nan 8.310 nan 0.000 0.449 175 V N 3.592 123.457 119.914 -0.083 0.000 2.383 175 V HA 0.350 4.469 4.120 -0.002 0.000 0.275 175 V C 0.214 176.242 176.094 -0.111 0.000 1.036 175 V CA -0.755 61.512 62.300 -0.055 0.000 0.889 175 V CB 1.220 33.053 31.823 0.017 0.000 0.985 175 V HN 0.717 nan 8.190 nan 0.000 0.459 176 L N 5.811 126.981 121.223 -0.088 0.000 2.477 176 L HA 0.161 4.500 4.340 -0.002 0.000 0.272 176 L C 0.874 177.742 176.870 -0.004 0.000 1.157 176 L CA 0.739 55.544 54.840 -0.058 0.000 0.889 176 L CB 1.112 43.148 42.059 -0.038 0.000 1.158 176 L HN 0.528 nan 8.230 nan 0.000 0.473 177 V N 4.450 124.373 119.914 0.015 0.000 2.403 177 V HA 0.493 4.612 4.120 -0.002 0.000 0.239 177 V C 1.048 177.184 176.094 0.070 0.000 1.041 177 V CA 0.991 63.306 62.300 0.026 0.000 1.051 177 V CB -0.138 31.684 31.823 -0.002 0.000 0.704 177 V HN 0.972 nan 8.190 nan 0.000 0.472 178 G N -1.324 107.552 108.800 0.126 0.000 2.427 178 G HA2 0.432 4.391 3.960 -0.002 0.000 0.306 178 G HA3 0.432 4.391 3.960 -0.002 0.000 0.306 178 G C -1.732 173.272 174.900 0.174 0.000 1.280 178 G CA -0.851 44.344 45.100 0.158 0.000 0.837 178 G HN 0.092 nan 8.290 nan 0.000 0.482 179 L N 0.842 122.057 121.223 -0.014 0.000 2.452 179 L HA 0.563 4.902 4.340 -0.002 0.000 0.267 179 L C 1.253 178.017 176.870 -0.177 0.000 1.188 179 L CA -0.257 54.389 54.840 -0.323 0.000 0.821 179 L CB 1.185 43.044 42.059 -0.334 0.000 1.102 179 L HN 0.831 nan 8.230 nan 0.000 0.470 180 A N 0.000 122.695 122.820 -0.208 0.000 2.254 180 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 180 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 180 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486