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 3hpt_1_A DATA FIRST_RESID 90 DATA SEQUENCE cXXSPcQNQG KcKDXXXEYT cTcLEGFEGK NcELFTRKLc SLDNGDcDQF DATA SEQUENCE cHEEQNSVVc ScARGYTLAD NGKAcIPTGP YPCGKQTLE 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 90 c HA 0.000 nan 4.570 nan 0.000 0.325 90 c C 0.000 174.002 174.090 -0.146 0.000 1.270 90 c CA 0.000 56.284 56.329 -0.075 0.000 1.963 90 c CB 0.000 42.481 42.510 -0.048 0.000 2.134 94 P HA 0.197 nan 4.420 nan 0.000 0.221 94 P C 0.090 177.381 177.300 -0.017 0.000 1.155 94 P CA 0.364 63.364 63.100 -0.167 0.000 0.812 94 P CB -0.185 31.198 31.700 -0.529 0.000 0.801 95 c N 2.674 121.286 118.600 0.020 0.000 2.585 95 c HA 0.274 4.844 4.570 0.001 0.000 0.406 95 c C 0.810 174.898 174.090 -0.004 0.000 1.312 95 c CA -0.633 55.728 56.329 0.054 0.000 1.924 95 c CB -0.401 42.146 42.510 0.061 0.000 2.578 95 c HN 0.300 nan 8.230 nan 0.000 0.580 96 Q N 1.831 121.624 119.800 -0.012 0.000 2.180 96 Q HA 0.276 4.616 4.340 0.001 0.000 0.241 96 Q C 0.282 176.189 176.000 -0.154 0.000 0.970 96 Q CA -0.374 55.397 55.803 -0.053 0.000 0.919 96 Q CB 0.414 29.142 28.738 -0.017 0.000 1.222 96 Q HN 0.761 nan 8.270 nan 0.000 0.482 97 N N 1.621 120.194 118.700 -0.211 0.000 2.714 97 N HA -0.191 4.550 4.740 0.001 0.000 0.252 97 N C -0.709 174.543 175.510 -0.431 0.000 1.014 97 N CA 0.778 53.559 53.050 -0.449 0.000 0.735 97 N CB -0.494 37.381 38.487 -1.021 0.000 0.924 97 N HN 0.576 nan 8.380 nan 0.000 0.540 98 Q N -4.326 115.345 119.800 -0.215 0.000 2.494 98 Q HA -0.173 4.168 4.340 0.001 0.000 0.266 98 Q C 0.793 176.727 176.000 -0.111 0.000 1.053 98 Q CA 1.595 57.316 55.803 -0.138 0.000 1.029 98 Q CB -2.208 26.459 28.738 -0.118 0.000 1.423 98 Q HN 0.700 nan 8.270 nan 0.000 0.516 99 G N -0.001 108.734 108.800 -0.109 0.000 2.527 99 G HA2 0.491 4.451 3.960 0.001 0.000 0.248 99 G HA3 0.491 4.451 3.960 0.001 0.000 0.248 99 G C -0.006 174.886 174.900 -0.014 0.000 1.231 99 G CA 0.190 45.262 45.100 -0.046 0.000 0.838 99 G HN 0.420 nan 8.290 nan 0.000 0.570 100 K N -0.107 120.298 120.400 0.008 0.000 2.227 100 K HA 0.500 4.820 4.320 0.001 0.000 0.280 100 K C -0.041 176.582 176.600 0.038 0.000 1.041 100 K CA -0.576 55.721 56.287 0.016 0.000 0.905 100 K CB 0.913 33.422 32.500 0.015 0.000 1.068 100 K HN 0.890 nan 8.250 nan 0.000 0.470 101 c N 2.647 121.271 118.600 0.041 0.000 2.369 101 c HA 0.877 5.448 4.570 0.001 0.000 0.358 101 c C 0.525 174.654 174.090 0.065 0.000 1.274 101 c CA 0.312 56.686 56.329 0.074 0.000 1.935 101 c CB -0.554 41.990 42.510 0.055 0.000 2.431 101 c HN 1.131 nan 8.230 nan 0.000 0.545 102 K N 3.327 123.780 120.400 0.088 0.000 2.409 102 K HA 0.871 5.192 4.320 0.001 0.000 0.252 102 K C -0.870 175.789 176.600 0.099 0.000 1.036 102 K CA 0.017 56.345 56.287 0.068 0.000 0.871 102 K CB 1.366 33.892 32.500 0.043 0.000 1.374 102 K HN 0.922 nan 8.250 nan 0.000 0.459 108 Y N -0.154 120.146 120.300 -0.000 0.000 2.511 108 Y HA 0.527 5.077 4.550 0.001 0.000 0.347 108 Y C 0.262 176.162 175.900 0.001 0.000 1.257 108 Y CA 0.057 58.157 58.100 -0.000 0.000 1.469 108 Y CB 0.295 38.754 38.460 -0.002 0.000 1.353 108 Y HN -0.244 nan 8.280 nan 0.000 0.617 109 T N 1.921 116.470 114.554 -0.007 0.000 2.916 109 T HA 0.543 4.894 4.350 0.001 0.000 0.292 109 T C -1.302 173.428 174.700 0.050 0.000 1.055 109 T CA -0.652 61.403 62.100 -0.075 0.000 1.009 109 T CB 1.175 70.020 68.868 -0.037 0.000 1.118 109 T HN 0.829 nan 8.240 nan 0.000 0.497 110 c N 2.261 120.873 118.600 0.020 0.000 2.369 110 c HA 0.652 5.222 4.570 0.001 0.000 0.322 110 c C 0.457 174.568 174.090 0.036 0.000 1.258 110 c CA -0.785 55.581 56.329 0.061 0.000 1.487 110 c CB 0.736 43.295 42.510 0.082 0.000 2.165 110 c HN 0.913 nan 8.230 nan 0.000 0.483 111 T N 2.535 117.111 114.554 0.037 0.000 2.781 111 T HA 0.254 4.605 4.350 0.001 0.000 0.305 111 T C 0.103 174.826 174.700 0.039 0.000 1.001 111 T CA -0.232 61.887 62.100 0.033 0.000 0.950 111 T CB -0.030 68.854 68.868 0.026 0.000 0.955 111 T HN 0.763 nan 8.240 nan 0.000 0.471 112 c N 4.124 122.758 118.600 0.056 0.000 2.605 112 c HA 0.369 4.940 4.570 0.001 0.000 0.404 112 c C 1.132 175.281 174.090 0.098 0.000 1.284 112 c CA -1.133 55.246 56.329 0.083 0.000 2.199 112 c CB -0.556 42.033 42.510 0.131 0.000 2.647 112 c HN 0.753 nan 8.230 nan 0.000 0.604 113 L N 2.168 123.460 121.223 0.115 0.000 2.467 113 L HA 0.324 4.665 4.340 0.001 0.000 0.270 113 L C 1.065 178.083 176.870 0.248 0.000 1.205 113 L CA 0.182 55.117 54.840 0.159 0.000 0.828 113 L CB -0.006 42.142 42.059 0.147 0.000 1.101 113 L HN 0.895 nan 8.230 nan 0.000 0.479 114 E N 1.186 121.478 120.200 0.154 0.000 2.465 114 E HA 0.356 4.707 4.350 0.001 0.000 0.260 114 E C 1.084 177.723 176.600 0.066 0.000 0.980 114 E CA 0.425 56.880 56.400 0.092 0.000 0.927 114 E CB 0.229 29.953 29.700 0.041 0.000 0.934 114 E HN 0.925 nan 8.360 nan 0.000 0.459 115 G N 0.738 109.495 108.800 -0.072 0.000 2.195 115 G HA2 -0.115 3.846 3.960 0.001 0.000 0.224 115 G HA3 -0.115 3.846 3.960 0.001 0.000 0.224 115 G C -0.010 174.489 174.900 -0.668 0.000 0.990 115 G CA 0.031 44.895 45.100 -0.393 0.000 0.639 115 G HN 0.835 nan 8.290 nan 0.000 0.514 116 F N 1.144 121.122 119.950 0.048 0.000 2.565 116 F HA 0.695 5.223 4.527 0.001 0.000 0.313 116 F C 0.249 176.093 175.800 0.074 0.000 1.091 116 F CA -0.353 57.707 58.000 0.100 0.000 0.915 116 F CB 2.001 41.064 39.000 0.105 0.000 1.208 116 F HN 0.399 nan 8.300 nan 0.000 0.453 117 E N 0.614 120.962 120.200 0.247 0.000 2.433 117 E HA 0.833 5.184 4.350 0.001 0.000 0.264 117 E C -0.435 176.239 176.600 0.124 0.000 0.960 117 E CA -1.287 55.200 56.400 0.144 0.000 0.866 117 E CB 2.030 31.781 29.700 0.084 0.000 1.615 117 E HN 1.040 nan 8.360 nan 0.000 0.442 118 G N 0.232 109.076 108.800 0.074 0.000 2.699 118 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 118 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 118 G C 0.177 175.103 174.900 0.044 0.000 1.301 118 G CA -0.125 45.007 45.100 0.053 0.000 0.816 118 G HN 0.399 nan 8.290 nan 0.000 0.595 119 K N 0.149 120.562 120.400 0.021 0.000 2.211 119 K HA -0.103 4.218 4.320 0.001 0.000 0.204 119 K C 1.430 178.044 176.600 0.025 0.000 1.047 119 K CA 1.843 58.126 56.287 -0.005 0.000 0.935 119 K CB -0.088 32.391 32.500 -0.034 0.000 0.728 119 K HN 0.447 nan 8.250 nan 0.000 0.452 120 N N -0.771 117.969 118.700 0.066 0.000 2.282 120 N HA 0.095 4.836 4.740 0.001 0.000 0.240 120 N C -0.733 174.826 175.510 0.081 0.000 1.182 120 N CA -0.040 53.071 53.050 0.102 0.000 0.874 120 N CB 0.212 38.774 38.487 0.125 0.000 1.126 120 N HN 0.070 nan 8.380 nan 0.000 0.516 121 c N 1.374 120.030 118.600 0.093 0.000 4.356 121 c HA -0.119 4.452 4.570 0.001 0.000 0.296 121 c C 1.755 175.945 174.090 0.167 0.000 1.424 121 c CA 0.810 57.220 56.329 0.135 0.000 2.000 121 c CB -2.036 40.514 42.510 0.066 0.000 1.262 121 c HN 0.617 nan 8.230 nan 0.000 0.789 122 E N 0.007 120.290 120.200 0.139 0.000 2.472 122 E HA 0.168 4.519 4.350 0.001 0.000 0.196 122 E C 0.194 176.857 176.600 0.106 0.000 1.033 122 E CA 0.358 56.824 56.400 0.111 0.000 0.886 122 E CB 0.181 29.910 29.700 0.048 0.000 0.944 122 E HN 0.810 nan 8.360 nan 0.000 0.492 123 L N 1.930 123.250 121.223 0.161 0.000 2.313 123 L HA 0.386 4.727 4.340 0.001 0.000 0.283 123 L C -0.473 176.551 176.870 0.256 0.000 1.013 123 L CA -1.193 53.699 54.840 0.086 0.000 0.816 123 L CB 0.863 42.951 42.059 0.048 0.000 1.236 123 L HN -0.175 nan 8.230 nan 0.000 0.419 124 F N 1.117 121.088 119.950 0.035 0.000 2.538 124 F HA 0.073 4.601 4.527 0.001 0.000 0.371 124 F C 1.790 177.519 175.800 -0.119 0.000 1.087 124 F CA -0.657 57.263 58.000 -0.132 0.000 1.250 124 F CB 0.569 39.487 39.000 -0.137 0.000 1.110 124 F HN 0.598 nan 8.300 nan 0.000 0.570 125 T N -0.070 114.489 114.554 0.007 0.000 2.978 125 T HA -0.070 4.280 4.350 0.001 0.000 0.262 125 T C 1.148 175.830 174.700 -0.031 0.000 1.063 125 T CA 0.024 62.116 62.100 -0.014 0.000 1.140 125 T CB -0.009 68.833 68.868 -0.042 0.000 0.886 125 T HN 0.432 nan 8.240 nan 0.000 0.470 126 R N 3.075 123.522 120.500 -0.087 0.000 2.351 126 R HA 0.197 4.538 4.340 0.001 0.000 0.318 126 R C -0.524 175.772 176.300 -0.006 0.000 1.055 126 R CA 0.035 56.084 56.100 -0.085 0.000 0.968 126 R CB 0.176 30.370 30.300 -0.177 0.000 0.974 126 R HN 0.623 nan 8.270 nan 0.000 0.439 127 K N 4.197 124.596 120.400 -0.002 0.000 2.477 127 K HA 0.386 4.707 4.320 0.001 0.000 0.255 127 K C -0.601 176.001 176.600 0.003 0.000 0.952 127 K CA -0.994 55.306 56.287 0.022 0.000 0.826 127 K CB 1.579 34.095 32.500 0.026 0.000 1.331 127 K HN 0.264 nan 8.250 nan 0.000 0.437 128 L N 0.255 121.485 121.223 0.012 0.000 2.488 128 L HA 0.205 4.546 4.340 0.001 0.000 0.249 128 L C 1.228 178.102 176.870 0.007 0.000 1.151 128 L CA -0.952 53.891 54.840 0.005 0.000 0.806 128 L CB 0.533 42.598 42.059 0.011 0.000 1.261 128 L HN 0.852 nan 8.230 nan 0.000 0.484 129 c N -0.807 117.798 118.600 0.009 0.000 2.437 129 c HA -0.093 4.478 4.570 0.001 0.000 0.283 129 c C 2.763 176.863 174.090 0.018 0.000 1.424 129 c CA 0.792 57.130 56.329 0.016 0.000 1.782 129 c CB -1.348 41.179 42.510 0.028 0.000 1.833 129 c HN 0.955 nan 8.230 nan 0.000 0.532 130 S N -0.325 115.385 115.700 0.016 0.000 2.515 130 S HA 0.041 4.511 4.470 0.001 0.000 0.231 130 S C 0.187 174.793 174.600 0.011 0.000 0.987 130 S CA 0.495 58.703 58.200 0.014 0.000 0.936 130 S CB -0.240 62.969 63.200 0.014 0.000 0.766 130 S HN 0.461 nan 8.310 nan 0.000 0.528 131 L N 2.133 123.362 121.223 0.010 0.000 2.372 131 L HA 0.474 4.814 4.340 0.001 0.000 0.274 131 L C -1.075 175.797 176.870 0.005 0.000 0.988 131 L CA 0.298 55.142 54.840 0.007 0.000 0.833 131 L CB 1.095 43.158 42.059 0.008 0.000 1.236 131 L HN -0.008 nan 8.230 nan 0.000 0.410 132 D N 3.305 123.706 120.400 0.002 0.000 2.811 132 D HA -0.267 4.374 4.640 0.001 0.000 0.231 132 D C 0.597 176.896 176.300 -0.001 0.000 1.157 132 D CA 1.404 55.404 54.000 -0.001 0.000 0.716 132 D CB -0.981 39.817 40.800 -0.002 0.000 1.077 132 D HN 0.922 nan 8.370 nan 0.000 0.428 133 N N -0.881 117.822 118.700 0.004 0.000 2.693 133 N HA -0.252 4.488 4.740 0.001 0.000 0.249 133 N C 0.903 176.415 175.510 0.004 0.000 1.119 133 N CA 2.369 55.425 53.050 0.009 0.000 0.717 133 N CB -1.147 37.344 38.487 0.006 0.000 1.071 133 N HN 0.872 nan 8.380 nan 0.000 0.555 134 G N -0.347 108.452 108.800 -0.000 0.000 2.203 134 G HA2 -0.327 3.634 3.960 0.001 0.000 0.263 134 G HA3 -0.327 3.634 3.960 0.001 0.000 0.263 134 G C 0.381 175.271 174.900 -0.015 0.000 1.012 134 G CA 0.641 45.736 45.100 -0.008 0.000 0.749 134 G HN 0.720 nan 8.290 nan 0.000 0.512 135 D N -2.849 117.543 120.400 -0.014 0.000 3.077 135 D HA -0.194 4.446 4.640 0.001 0.000 0.212 135 D C 0.914 177.198 176.300 -0.026 0.000 1.125 135 D CA 1.318 55.307 54.000 -0.019 0.000 0.970 135 D CB -2.036 38.753 40.800 -0.019 0.000 1.110 135 D HN 0.797 nan 8.370 nan 0.000 0.419 136 c N 0.993 119.578 118.600 -0.026 0.000 2.601 136 c HA 0.151 4.721 4.570 0.001 0.000 0.409 136 c C 2.031 176.086 174.090 -0.058 0.000 1.293 136 c CA -0.724 55.582 56.329 -0.038 0.000 2.101 136 c CB 0.924 43.421 42.510 -0.022 0.000 2.639 136 c HN 0.160 nan 8.230 nan 0.000 0.592 137 D N 0.149 120.496 120.400 -0.088 0.000 2.117 137 D HA -0.076 4.565 4.640 0.001 0.000 0.197 137 D C 1.655 177.848 176.300 -0.178 0.000 0.987 137 D CA 1.659 55.585 54.000 -0.124 0.000 0.829 137 D CB 0.295 41.006 40.800 -0.148 0.000 0.961 137 D HN 0.737 nan 8.370 nan 0.000 0.460 138 Q N -1.584 118.078 119.800 -0.229 0.000 2.784 138 Q HA 0.227 4.568 4.340 0.001 0.000 0.207 138 Q C -0.367 175.547 176.000 -0.144 0.000 1.021 138 Q CA -0.650 54.947 55.803 -0.343 0.000 0.417 138 Q CB 0.257 28.553 28.738 -0.737 0.000 4.567 138 Q HN -0.011 nan 8.270 nan 0.000 0.306 139 F N 0.954 120.881 119.950 -0.038 0.000 2.429 139 F HA 0.321 4.848 4.527 0.001 0.000 0.348 139 F C 0.178 175.991 175.800 0.021 0.000 1.109 139 F CA -1.321 56.682 58.000 0.004 0.000 1.232 139 F CB 0.592 39.610 39.000 0.030 0.000 1.157 139 F HN 0.223 nan 8.300 nan 0.000 0.564 140 c N 5.731 124.475 118.600 0.239 0.000 2.482 140 c HA 0.707 5.277 4.570 0.001 0.000 0.317 140 c C -0.910 173.279 174.090 0.166 0.000 1.197 140 c CA -0.163 56.242 56.329 0.127 0.000 1.432 140 c CB 0.251 42.800 42.510 0.066 0.000 2.062 140 c HN 1.011 nan 8.230 nan 0.000 0.471 141 H N 2.326 121.422 119.070 0.042 0.000 3.016 141 H HA 0.577 5.134 4.556 0.001 0.000 0.362 141 H C -1.651 173.685 175.328 0.014 0.000 1.233 141 H CA -0.570 55.490 56.048 0.020 0.000 1.124 141 H CB 1.390 31.157 29.762 0.009 0.000 1.850 141 H HN 0.673 nan 8.280 nan 0.000 0.549 142 E N 1.251 121.481 120.200 0.051 0.000 2.179 142 E HA 0.294 4.645 4.350 0.001 0.000 0.275 142 E C -0.945 175.683 176.600 0.047 0.000 0.945 142 E CA -0.623 55.767 56.400 -0.016 0.000 0.792 142 E CB 2.170 31.878 29.700 0.013 0.000 1.125 142 E HN 0.471 nan 8.360 nan 0.000 0.397 143 E N 2.162 122.352 120.200 -0.017 0.000 2.182 143 E HA 0.273 4.623 4.350 0.001 0.000 0.258 143 E C -0.905 175.697 176.600 0.002 0.000 0.879 143 E CA -0.384 56.030 56.400 0.024 0.000 0.754 143 E CB 1.686 31.401 29.700 0.025 0.000 1.162 143 E HN 0.598 nan 8.360 nan 0.000 0.419 144 Q N 2.939 122.745 119.800 0.012 0.000 2.448 144 Q HA -0.302 4.038 4.340 0.001 0.000 0.356 144 Q C 0.083 176.078 176.000 -0.008 0.000 1.430 144 Q CA 1.299 57.104 55.803 0.002 0.000 1.011 144 Q CB -2.875 25.863 28.738 0.001 0.000 1.203 144 Q HN 0.999 nan 8.270 nan 0.000 0.351 145 N N -1.714 116.983 118.700 -0.005 0.000 2.693 145 N HA -0.152 4.589 4.740 0.001 0.000 0.249 145 N C -0.026 175.469 175.510 -0.025 0.000 1.119 145 N CA 0.984 54.027 53.050 -0.011 0.000 0.717 145 N CB -0.868 37.612 38.487 -0.011 0.000 1.071 145 N HN 1.630 nan 8.380 nan 0.000 0.555 146 S N -0.596 115.085 115.700 -0.032 0.000 2.540 146 S HA 0.578 5.049 4.470 0.001 0.000 0.275 146 S C -0.579 173.977 174.600 -0.073 0.000 1.123 146 S CA -0.712 57.458 58.200 -0.049 0.000 0.907 146 S CB 1.867 65.038 63.200 -0.048 0.000 1.081 146 S HN 0.052 nan 8.310 nan 0.000 0.476 147 V N 4.273 124.140 119.914 -0.080 0.000 2.461 147 V HA 0.477 4.598 4.120 0.001 0.000 0.275 147 V C -0.407 175.596 176.094 -0.151 0.000 1.047 147 V CA -0.280 61.956 62.300 -0.108 0.000 0.955 147 V CB 1.371 33.153 31.823 -0.069 0.000 0.988 147 V HN 0.730 nan 8.190 nan 0.000 0.471 148 V N 4.965 124.713 119.914 -0.277 0.000 2.409 148 V HA 0.357 4.477 4.120 0.001 0.000 0.291 148 V C -0.025 175.934 176.094 -0.225 0.000 1.020 148 V CA -0.601 61.524 62.300 -0.290 0.000 0.848 148 V CB 1.532 33.094 31.823 -0.434 0.000 0.990 148 V HN 0.968 nan 8.190 nan 0.000 0.430 149 c N 4.047 122.601 118.600 -0.077 0.000 2.405 149 c HA 0.844 5.415 4.570 0.001 0.000 0.365 149 c C 0.859 174.987 174.090 0.064 0.000 1.233 149 c CA -0.360 55.970 56.329 0.001 0.000 2.230 149 c CB 0.713 43.212 42.510 -0.019 0.000 2.443 149 c HN 1.024 nan 8.230 nan 0.000 0.556 150 S N 0.357 116.135 115.700 0.131 0.000 2.720 150 S HA 0.840 5.311 4.470 0.001 0.000 0.287 150 S C -1.105 173.480 174.600 -0.025 0.000 1.168 150 S CA -0.650 57.641 58.200 0.153 0.000 0.832 150 S CB 0.870 64.260 63.200 0.315 0.000 1.166 150 S HN 0.815 nan 8.310 nan 0.000 0.493 151 c N 0.671 119.244 118.600 -0.044 0.000 2.889 151 c HA 0.964 5.535 4.570 0.001 0.000 0.307 151 c C 1.009 175.006 174.090 -0.156 0.000 1.251 151 c CA -0.504 55.634 56.329 -0.318 0.000 1.593 151 c CB 1.038 43.463 42.510 -0.142 0.000 2.104 151 c HN 1.204 nan 8.230 nan 0.000 0.476 152 A N 1.207 123.834 122.820 -0.321 0.000 2.267 152 A HA 0.637 4.957 4.320 0.001 0.000 0.271 152 A C 0.384 178.128 177.584 0.266 0.000 1.131 152 A CA -0.353 51.761 52.037 0.128 0.000 0.818 152 A CB 0.100 19.151 19.000 0.084 0.000 1.118 152 A HN 1.014 nan 8.150 nan 0.000 0.501 153 R N -0.538 120.109 120.500 0.244 0.000 2.522 153 R HA 0.386 4.726 4.340 0.001 0.000 0.284 153 R C 0.680 177.065 176.300 0.142 0.000 1.032 153 R CA 0.744 56.947 56.100 0.171 0.000 1.049 153 R CB -0.342 30.031 30.300 0.122 0.000 0.956 153 R HN 2.082 nan 8.270 nan 0.000 0.422 154 G N 1.833 110.665 108.800 0.054 0.000 2.149 154 G HA2 -0.270 3.690 3.960 0.001 0.000 0.235 154 G HA3 -0.270 3.690 3.960 0.001 0.000 0.235 154 G C -0.932 173.783 174.900 -0.309 0.000 1.018 154 G CA 0.286 45.322 45.100 -0.106 0.000 0.728 154 G HN 0.641 nan 8.290 nan 0.000 0.508 155 Y N -0.386 119.909 120.300 -0.008 0.000 2.524 155 Y HA 0.663 5.214 4.550 0.001 0.000 0.347 155 Y C 0.555 176.445 175.900 -0.017 0.000 1.005 155 Y CA -0.228 57.856 58.100 -0.027 0.000 1.025 155 Y CB 2.237 40.661 38.460 -0.061 0.000 1.275 155 Y HN 0.395 nan 8.280 nan 0.000 0.460 156 T N -0.041 114.596 114.554 0.139 0.000 2.885 156 T HA 0.554 4.904 4.350 0.001 0.000 0.285 156 T C -1.004 173.737 174.700 0.069 0.000 1.019 156 T CA -0.873 61.278 62.100 0.085 0.000 1.010 156 T CB 1.492 70.389 68.868 0.048 0.000 1.022 156 T HN 0.494 nan 8.240 nan 0.000 0.466 157 L N 3.221 124.472 121.223 0.046 0.000 2.462 157 L HA 0.556 4.896 4.340 0.001 0.000 0.272 157 L C 0.795 177.676 176.870 0.019 0.000 1.166 157 L CA 0.216 55.070 54.840 0.023 0.000 0.880 157 L CB -0.489 41.584 42.059 0.022 0.000 1.142 157 L HN 1.038 nan 8.230 nan 0.000 0.473 158 A N 3.943 126.769 122.820 0.010 0.000 2.409 158 A HA 0.092 4.412 4.320 0.001 0.000 0.246 158 A C 1.059 178.645 177.584 0.003 0.000 1.099 158 A CA 0.150 52.192 52.037 0.007 0.000 0.789 158 A CB 0.010 19.011 19.000 0.002 0.000 1.053 158 A HN 0.870 nan 8.150 nan 0.000 0.503 159 D N 0.551 120.952 120.400 0.003 0.000 2.178 159 D HA -0.173 4.468 4.640 0.001 0.000 0.201 159 D C 1.467 177.765 176.300 -0.003 0.000 0.980 159 D CA 1.732 55.733 54.000 0.001 0.000 0.842 159 D CB -0.252 40.548 40.800 0.001 0.000 0.948 159 D HN 0.756 nan 8.370 nan 0.000 0.472 160 N N 0.710 119.407 118.700 -0.006 0.000 2.519 160 N HA -0.111 4.630 4.740 0.001 0.000 0.186 160 N C 1.458 176.960 175.510 -0.013 0.000 1.062 160 N CA 1.457 54.502 53.050 -0.010 0.000 0.910 160 N CB -0.546 37.935 38.487 -0.011 0.000 0.958 160 N HN 0.209 nan 8.380 nan 0.000 0.445 161 G N -0.313 108.480 108.800 -0.011 0.000 2.168 161 G HA2 -0.350 3.610 3.960 0.001 0.000 0.263 161 G HA3 -0.350 3.610 3.960 0.001 0.000 0.263 161 G C 0.822 175.709 174.900 -0.021 0.000 0.977 161 G CA 0.886 45.978 45.100 -0.014 0.000 0.659 161 G HN 0.561 nan 8.290 nan 0.000 0.533 162 K N -0.509 119.877 120.400 -0.024 0.000 2.412 162 K HA 0.563 4.884 4.320 0.001 0.000 0.201 162 K C 1.456 178.029 176.600 -0.044 0.000 1.275 162 K CA 0.440 56.707 56.287 -0.033 0.000 0.910 162 K CB 0.472 32.954 32.500 -0.030 0.000 1.346 162 K HN 0.530 nan 8.250 nan 0.000 0.490 163 A N 1.304 124.103 122.820 -0.035 0.000 2.351 163 A HA 0.330 4.651 4.320 0.001 0.000 0.257 163 A C -0.269 177.291 177.584 -0.039 0.000 1.087 163 A CA -0.259 51.755 52.037 -0.039 0.000 0.798 163 A CB 0.268 19.256 19.000 -0.020 0.000 1.033 163 A HN 0.394 nan 8.150 nan 0.000 0.488 164 c N 2.763 121.331 118.600 -0.054 0.000 2.298 164 c HA 0.515 5.086 4.570 0.001 0.000 0.323 164 c C -0.181 173.988 174.090 0.131 0.000 1.284 164 c CA -0.632 55.683 56.329 -0.022 0.000 1.577 164 c CB -0.306 42.052 42.510 -0.253 0.000 2.249 164 c HN 0.580 nan 8.230 nan 0.000 0.497 165 I N 5.419 126.084 120.570 0.159 0.000 2.321 165 I HA 0.337 4.508 4.170 0.001 0.000 0.291 165 I C -2.101 174.084 176.117 0.114 0.000 0.998 165 I CA -2.906 58.470 61.300 0.126 0.000 1.227 165 I CB 0.897 38.927 38.000 0.050 0.000 1.368 165 I HN 0.270 nan 8.210 nan 0.000 0.466 166 P HA 0.115 nan 4.420 nan 0.000 0.269 166 P C 0.749 177.952 177.300 -0.160 0.000 1.215 166 P CA 0.050 62.995 63.100 -0.258 0.000 0.780 166 P CB 0.473 32.026 31.700 -0.245 0.000 0.898 167 T N -1.713 112.724 114.554 -0.194 0.000 3.092 167 T HA 0.530 4.880 4.350 0.001 0.000 0.258 167 T C 0.551 175.193 174.700 -0.096 0.000 1.031 167 T CA -0.014 62.021 62.100 -0.107 0.000 0.925 167 T CB -0.541 68.278 68.868 -0.081 0.000 1.036 167 T HN 0.599 nan 8.240 nan 0.000 0.544 168 G N 1.613 110.336 108.800 -0.129 0.000 2.349 168 G HA2 0.477 4.437 3.960 0.001 0.000 0.294 168 G HA3 0.477 4.437 3.960 0.001 0.000 0.294 168 G C -2.578 172.221 174.900 -0.168 0.000 1.380 168 G CA -0.752 44.284 45.100 -0.107 0.000 0.811 168 G HN -0.156 nan 8.290 nan 0.000 0.519 169 P HA 0.096 nan 4.420 nan 0.000 0.237 169 P C -0.426 176.439 177.300 -0.726 0.000 1.178 169 P CA 0.833 63.657 63.100 -0.459 0.000 0.766 169 P CB 0.051 31.419 31.700 -0.552 0.000 0.876 170 Y N 1.252 121.510 120.300 -0.071 0.000 2.480 170 Y HA 0.327 4.878 4.550 0.001 0.000 0.356 170 Y C -1.817 174.025 175.900 -0.097 0.000 0.922 170 Y CA -2.784 55.279 58.100 -0.062 0.000 1.146 170 Y CB -0.081 38.356 38.460 -0.039 0.000 1.185 170 Y HN 0.027 nan 8.280 nan 0.000 0.624 171 P HA 0.120 nan 4.420 nan 0.000 0.274 171 P C 0.197 177.484 177.300 -0.021 0.000 1.237 171 P CA -0.321 62.631 63.100 -0.247 0.000 0.793 171 P CB 1.088 32.382 31.700 -0.677 0.000 0.977 172 C N -0.606 118.732 119.300 0.064 0.000 2.657 172 C HA 0.535 4.996 4.460 0.001 0.000 0.420 172 C C 1.555 176.677 174.990 0.220 0.000 1.323 172 C CA 0.511 59.628 59.018 0.166 0.000 1.894 172 C CB -1.060 26.790 27.740 0.183 0.000 2.681 172 C HN 1.027 nan 8.230 nan 0.000 0.613 173 G N 2.211 111.098 108.800 0.144 0.000 2.159 173 G HA2 -0.179 3.782 3.960 0.001 0.000 0.256 173 G HA3 -0.179 3.782 3.960 0.001 0.000 0.256 173 G C -0.143 174.820 174.900 0.105 0.000 0.977 173 G CA 0.346 45.515 45.100 0.115 0.000 0.652 173 G HN 0.859 nan 8.290 nan 0.000 0.531 174 K N 1.142 121.612 120.400 0.117 0.000 2.213 174 K HA 0.365 4.686 4.320 0.001 0.000 0.270 174 K C 0.736 177.385 176.600 0.081 0.000 1.002 174 K CA -0.489 55.853 56.287 0.091 0.000 0.868 174 K CB 1.231 33.783 32.500 0.088 0.000 1.093 174 K HN 0.536 nan 8.250 nan 0.000 0.454 175 Q N 1.120 120.957 119.800 0.062 0.000 2.304 175 Q HA -0.016 4.325 4.340 0.001 0.000 0.301 175 Q C 0.187 176.228 176.000 0.069 0.000 1.063 175 Q CA 0.616 56.454 55.803 0.059 0.000 0.947 175 Q CB 0.091 28.854 28.738 0.041 0.000 1.201 175 Q HN 0.531 nan 8.270 nan 0.000 0.389 176 T N 0.000 114.609 114.554 0.092 0.000 2.761 176 T HA 0.267 4.618 4.350 0.001 0.000 0.296 176 T C 0.962 175.709 174.700 0.079 0.000 0.934 176 T CA -0.544 61.632 62.100 0.128 0.000 1.091 176 T CB 0.430 69.430 68.868 0.221 0.000 0.896 176 T HN 0.517 nan 8.240 nan 0.000 0.515 177 L N 1.694 122.944 121.223 0.044 0.000 2.179 177 L HA 0.204 4.544 4.340 0.001 0.000 0.208 177 L C 1.376 178.265 176.870 0.032 0.000 1.096 177 L CA 0.774 55.628 54.840 0.022 0.000 0.779 177 L CB -0.361 41.694 42.059 -0.008 0.000 0.922 177 L HN 0.878 nan 8.230 nan 0.000 0.443 178 E N 0.000 120.233 120.200 0.054 0.000 2.725 178 E HA 0.000 4.351 4.350 0.001 0.000 0.291 178 E CA 0.000 56.441 56.400 0.069 0.000 0.976 178 E CB 0.000 29.713 29.700 0.022 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440