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 3k9x_1_C DATA FIRST_RESID 94 DATA SEQUENCE PcQNQGKCKD XXXXYTcTcL EGFEGKNcEL FTRKLcSLDN GDcDQFcHEE DATA SEQUENCE QNSVVcScAR GYTLADNGKA cIPTGPYPCG KQTLE 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 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P C 0.000 177.250 177.300 -0.084 0.000 1.155 94 P CA 0.000 62.988 63.100 -0.187 0.000 0.800 94 P CB 0.000 31.413 31.700 -0.478 0.000 0.726 95 c N 3.000 121.555 118.600 -0.075 0.000 2.442 95 c HA 0.447 5.018 4.570 0.002 0.000 0.362 95 c C 0.739 174.790 174.090 -0.065 0.000 1.242 95 c CA -0.466 55.848 56.329 -0.025 0.000 1.741 95 c CB -0.829 41.679 42.510 -0.003 0.000 2.378 95 c HN 0.272 nan 8.230 nan 0.000 0.549 96 Q N 1.437 121.193 119.800 -0.074 0.000 2.318 96 Q HA 0.178 4.520 4.340 0.002 0.000 0.222 96 Q C 0.432 176.266 176.000 -0.277 0.000 1.003 96 Q CA -0.232 55.490 55.803 -0.135 0.000 0.936 96 Q CB 0.352 29.029 28.738 -0.102 0.000 1.204 96 Q HN 0.801 nan 8.270 nan 0.000 0.524 97 N N 1.005 119.482 118.700 -0.372 0.000 2.714 97 N HA -0.274 4.467 4.740 0.002 0.000 0.252 97 N C -0.948 174.295 175.510 -0.446 0.000 1.014 97 N CA 0.750 53.406 53.050 -0.656 0.000 0.735 97 N CB -0.785 36.601 38.487 -1.835 0.000 0.924 97 N HN 0.611 nan 8.380 nan 0.000 0.540 98 Q N -3.922 115.745 119.800 -0.221 0.000 2.493 98 Q HA -0.140 4.201 4.340 0.002 0.000 0.260 98 Q C 0.460 176.414 176.000 -0.076 0.000 0.873 98 Q CA 0.769 56.502 55.803 -0.118 0.000 1.150 98 Q CB -1.600 27.088 28.738 -0.084 0.000 1.393 98 Q HN 0.686 nan 8.270 nan 0.000 0.607 99 G N 0.170 108.922 108.800 -0.080 0.000 2.448 99 G HA2 0.560 4.522 3.960 0.002 0.000 0.285 99 G HA3 0.560 4.522 3.960 0.002 0.000 0.285 99 G C -0.144 174.749 174.900 -0.011 0.000 1.176 99 G CA 0.199 45.283 45.100 -0.027 0.000 0.852 99 G HN 0.215 nan 8.290 nan 0.000 0.530 100 K N -0.233 120.173 120.400 0.011 0.000 2.312 100 K HA 0.467 4.788 4.320 0.002 0.000 0.287 100 K C 0.039 176.657 176.600 0.031 0.000 1.062 100 K CA -0.452 55.844 56.287 0.014 0.000 0.934 100 K CB 0.661 33.173 32.500 0.019 0.000 1.027 100 K HN 0.957 nan 8.250 nan 0.000 0.478 101 C N 2.650 121.962 119.300 0.020 0.000 2.295 101 C HA 0.884 5.346 4.460 0.002 0.000 0.331 101 C C 0.354 175.374 174.990 0.050 0.000 1.280 101 C CA 0.029 59.071 59.018 0.041 0.000 1.746 101 C CB -0.313 27.407 27.740 -0.034 0.000 2.328 101 C HN 1.094 nan 8.230 nan 0.000 0.521 102 K N 4.501 124.959 120.400 0.096 0.000 2.259 102 K HA 0.546 4.868 4.320 0.002 0.000 0.249 102 K C 0.173 176.832 176.600 0.097 0.000 0.942 102 K CA -0.329 56.003 56.287 0.075 0.000 0.816 102 K CB 0.413 32.950 32.500 0.061 0.000 1.155 102 K HN 0.949 nan 8.250 nan 0.000 0.428 109 T N 2.371 117.013 114.554 0.147 0.000 2.881 109 T HA 0.565 4.916 4.350 0.002 0.000 0.290 109 T C -1.204 173.593 174.700 0.162 0.000 1.000 109 T CA -0.482 61.653 62.100 0.059 0.000 0.978 109 T CB 1.080 69.958 68.868 0.016 0.000 0.997 109 T HN 0.856 nan 8.240 nan 0.000 0.443 110 c N 2.829 121.516 118.600 0.144 0.000 2.341 110 c HA 0.731 5.302 4.570 0.002 0.000 0.338 110 c C 0.732 174.869 174.090 0.077 0.000 1.257 110 c CA -0.732 55.673 56.329 0.127 0.000 1.883 110 c CB 0.519 43.114 42.510 0.142 0.000 2.334 110 c HN 0.861 nan 8.230 nan 0.000 0.524 111 T N 2.422 117.014 114.554 0.064 0.000 2.772 111 T HA 0.344 4.695 4.350 0.002 0.000 0.288 111 T C -0.150 174.587 174.700 0.061 0.000 0.994 111 T CA -0.210 61.923 62.100 0.055 0.000 0.951 111 T CB 0.307 69.201 68.868 0.044 0.000 0.933 111 T HN 0.786 nan 8.240 nan 0.000 0.447 112 c N 4.529 123.177 118.600 0.081 0.000 2.401 112 c HA 0.473 5.044 4.570 0.002 0.000 0.365 112 c C 0.880 175.050 174.090 0.132 0.000 1.250 112 c CA -1.387 55.010 56.329 0.114 0.000 2.131 112 c CB -0.198 42.417 42.510 0.174 0.000 2.445 112 c HN 0.691 nan 8.230 nan 0.000 0.550 113 L N 1.958 123.275 121.223 0.156 0.000 2.517 113 L HA 0.133 4.474 4.340 0.002 0.000 0.294 113 L C 1.039 178.046 176.870 0.229 0.000 1.264 113 L CA 0.932 55.887 54.840 0.191 0.000 0.839 113 L CB -0.600 41.603 42.059 0.241 0.000 1.098 113 L HN 0.998 nan 8.230 nan 0.000 0.525 114 E N 0.701 120.984 120.200 0.139 0.000 2.442 114 E HA 0.360 4.711 4.350 0.002 0.000 0.262 114 E C 1.215 177.833 176.600 0.030 0.000 1.004 114 E CA 0.452 56.894 56.400 0.069 0.000 0.928 114 E CB 0.062 29.778 29.700 0.026 0.000 0.937 114 E HN 1.002 nan 8.360 nan 0.000 0.446 115 G N 0.236 108.948 108.800 -0.145 0.000 2.194 115 G HA2 -0.127 3.835 3.960 0.002 0.000 0.236 115 G HA3 -0.127 3.835 3.960 0.002 0.000 0.236 115 G C 0.053 174.423 174.900 -0.882 0.000 0.987 115 G CA 0.142 44.912 45.100 -0.551 0.000 0.635 115 G HN 0.927 nan 8.290 nan 0.000 0.520 116 F N 0.951 120.950 119.950 0.081 0.000 2.588 116 F HA 0.691 5.220 4.527 0.003 0.000 0.310 116 F C 0.192 176.037 175.800 0.076 0.000 1.082 116 F CA -0.315 57.754 58.000 0.114 0.000 0.929 116 F CB 1.969 41.035 39.000 0.111 0.000 1.254 116 F HN 0.397 nan 8.300 nan 0.000 0.455 117 E N 0.532 120.873 120.200 0.235 0.000 2.391 117 E HA 0.787 5.139 4.350 0.002 0.000 0.256 117 E C -0.441 176.229 176.600 0.116 0.000 0.975 117 E CA -1.230 55.254 56.400 0.140 0.000 0.881 117 E CB 1.873 31.622 29.700 0.083 0.000 1.728 117 E HN 1.119 nan 8.360 nan 0.000 0.446 118 G N -0.548 108.296 108.800 0.072 0.000 2.730 118 G HA2 -0.271 3.690 3.960 0.002 0.000 0.686 118 G HA3 -0.271 3.690 3.960 0.002 0.000 0.686 118 G C 0.181 175.113 174.900 0.053 0.000 1.343 118 G CA 0.028 45.160 45.100 0.053 0.000 0.826 118 G HN 0.516 nan 8.290 nan 0.000 0.582 119 K N 0.039 120.459 120.400 0.035 0.000 2.152 119 K HA -0.022 4.299 4.320 0.002 0.000 0.206 119 K C 1.754 178.398 176.600 0.073 0.000 1.048 119 K CA 2.227 58.530 56.287 0.027 0.000 0.933 119 K CB -0.469 32.029 32.500 -0.004 0.000 0.721 119 K HN 0.595 nan 8.250 nan 0.000 0.447 120 N N -0.967 117.782 118.700 0.082 0.000 2.275 120 N HA 0.142 4.883 4.740 0.002 0.000 0.236 120 N C -0.375 175.175 175.510 0.067 0.000 1.154 120 N CA 0.612 53.721 53.050 0.099 0.000 0.866 120 N CB 0.173 38.716 38.487 0.093 0.000 1.093 120 N HN 0.298 nan 8.380 nan 0.000 0.515 121 c N 2.233 120.884 118.600 0.085 0.000 4.356 121 c HA -0.117 4.455 4.570 0.002 0.000 0.296 121 c C 1.852 176.021 174.090 0.132 0.000 1.424 121 c CA 0.843 57.244 56.329 0.120 0.000 2.000 121 c CB -2.009 40.532 42.510 0.052 0.000 1.262 121 c HN 0.593 nan 8.230 nan 0.000 0.789 122 E N 0.072 120.326 120.200 0.090 0.000 2.479 122 E HA 0.148 4.500 4.350 0.002 0.000 0.193 122 E C 0.232 176.838 176.600 0.010 0.000 1.049 122 E CA 0.457 56.884 56.400 0.045 0.000 0.870 122 E CB 0.141 29.843 29.700 0.003 0.000 0.944 122 E HN 0.805 nan 8.360 nan 0.000 0.492 123 L N 1.242 122.510 121.223 0.075 0.000 2.329 123 L HA 0.444 4.786 4.340 0.002 0.000 0.279 123 L C 0.033 176.998 176.870 0.158 0.000 1.014 123 L CA -1.017 53.825 54.840 0.003 0.000 0.814 123 L CB 1.332 43.403 42.059 0.020 0.000 1.257 123 L HN -0.127 nan 8.230 nan 0.000 0.424 124 F N 0.695 120.669 119.950 0.040 0.000 2.484 124 F HA 0.040 4.569 4.527 0.004 0.000 0.360 124 F C 1.681 177.420 175.800 -0.102 0.000 1.101 124 F CA -0.468 57.478 58.000 -0.091 0.000 1.251 124 F CB 1.407 40.355 39.000 -0.087 0.000 1.132 124 F HN 0.670 nan 8.300 nan 0.000 0.570 125 T N -0.351 114.214 114.554 0.018 0.000 2.976 125 T HA -0.041 4.310 4.350 0.002 0.000 0.257 125 T C 0.938 175.612 174.700 -0.044 0.000 1.051 125 T CA -0.197 61.892 62.100 -0.019 0.000 1.141 125 T CB -0.071 68.763 68.868 -0.055 0.000 0.881 125 T HN 0.503 nan 8.240 nan 0.000 0.461 126 R N 2.992 123.422 120.500 -0.117 0.000 2.401 126 R HA 0.349 4.690 4.340 0.002 0.000 0.299 126 R C -0.243 176.030 176.300 -0.045 0.000 1.064 126 R CA -0.155 55.876 56.100 -0.116 0.000 1.000 126 R CB 0.204 30.380 30.300 -0.205 0.000 0.973 126 R HN 0.621 nan 8.270 nan 0.000 0.438 127 K N 3.050 123.434 120.400 -0.026 0.000 2.466 127 K HA 0.455 4.776 4.320 0.002 0.000 0.277 127 K C -1.193 175.405 176.600 -0.004 0.000 1.039 127 K CA -1.105 55.189 56.287 0.011 0.000 0.904 127 K CB 1.161 33.677 32.500 0.027 0.000 1.506 127 K HN 0.331 nan 8.250 nan 0.000 0.441 128 L N -0.119 121.110 121.223 0.010 0.000 2.347 128 L HA 0.342 4.684 4.340 0.002 0.000 0.268 128 L C 0.877 177.750 176.870 0.005 0.000 1.019 128 L CA -1.198 53.643 54.840 0.002 0.000 0.806 128 L CB 1.310 43.374 42.059 0.008 0.000 1.339 128 L HN 0.861 nan 8.230 nan 0.000 0.463 129 c N -0.638 117.966 118.600 0.006 0.000 2.422 129 c HA -0.107 4.464 4.570 0.002 0.000 0.286 129 c C 2.667 176.767 174.090 0.017 0.000 1.412 129 c CA 1.022 57.358 56.329 0.013 0.000 1.786 129 c CB -1.305 41.220 42.510 0.024 0.000 1.835 129 c HN 0.934 nan 8.230 nan 0.000 0.533 130 S N -0.626 115.084 115.700 0.017 0.000 2.522 130 S HA 0.099 4.570 4.470 0.002 0.000 0.227 130 S C 0.164 174.773 174.600 0.015 0.000 0.986 130 S CA 0.333 58.543 58.200 0.017 0.000 0.929 130 S CB -0.176 63.034 63.200 0.017 0.000 0.769 130 S HN 0.420 nan 8.310 nan 0.000 0.529 131 L N 2.529 123.761 121.223 0.015 0.000 2.325 131 L HA 0.473 4.814 4.340 0.002 0.000 0.281 131 L C -0.901 175.974 176.870 0.009 0.000 1.004 131 L CA 0.228 55.077 54.840 0.013 0.000 0.823 131 L CB 0.870 42.940 42.059 0.019 0.000 1.236 131 L HN -0.005 nan 8.230 nan 0.000 0.415 132 D N 3.350 123.754 120.400 0.007 0.000 2.792 132 D HA -0.280 4.361 4.640 0.002 0.000 0.231 132 D C 0.511 176.811 176.300 0.001 0.000 1.160 132 D CA 1.389 55.390 54.000 0.002 0.000 0.697 132 D CB -0.948 39.852 40.800 0.001 0.000 1.070 132 D HN 0.889 nan 8.370 nan 0.000 0.426 133 N N -1.060 117.644 118.700 0.006 0.000 2.725 133 N HA -0.240 4.501 4.740 0.002 0.000 0.249 133 N C 0.955 176.467 175.510 0.003 0.000 1.103 133 N CA 2.277 55.332 53.050 0.010 0.000 0.707 133 N CB -1.180 37.312 38.487 0.007 0.000 1.043 133 N HN 0.836 nan 8.380 nan 0.000 0.553 134 G N -0.426 108.373 108.800 -0.001 0.000 2.175 134 G HA2 -0.339 3.623 3.960 0.002 0.000 0.265 134 G HA3 -0.339 3.623 3.960 0.002 0.000 0.265 134 G C 0.415 175.304 174.900 -0.019 0.000 0.979 134 G CA 0.608 45.701 45.100 -0.013 0.000 0.663 134 G HN 0.707 nan 8.290 nan 0.000 0.533 135 D N -2.380 118.012 120.400 -0.014 0.000 3.046 135 D HA -0.206 4.435 4.640 0.002 0.000 0.210 135 D C 0.978 177.261 176.300 -0.028 0.000 1.124 135 D CA 1.359 55.347 54.000 -0.019 0.000 0.986 135 D CB -2.076 38.712 40.800 -0.020 0.000 1.118 135 D HN 0.825 nan 8.370 nan 0.000 0.416 136 c N 1.311 119.894 118.600 -0.028 0.000 2.653 136 c HA 0.053 4.625 4.570 0.002 0.000 0.421 136 c C 2.031 176.086 174.090 -0.059 0.000 1.334 136 c CA -0.592 55.713 56.329 -0.039 0.000 1.885 136 c CB 0.587 43.084 42.510 -0.022 0.000 2.645 136 c HN 0.179 nan 8.230 nan 0.000 0.601 137 D N 0.376 120.723 120.400 -0.088 0.000 2.149 137 D HA -0.081 4.560 4.640 0.002 0.000 0.198 137 D C 1.647 177.840 176.300 -0.177 0.000 0.990 137 D CA 1.639 55.564 54.000 -0.125 0.000 0.839 137 D CB 0.278 40.984 40.800 -0.156 0.000 0.948 137 D HN 0.757 nan 8.370 nan 0.000 0.460 138 Q N -1.626 118.040 119.800 -0.223 0.000 2.784 138 Q HA 0.234 4.575 4.340 0.002 0.000 0.207 138 Q C -0.337 175.586 176.000 -0.128 0.000 1.021 138 Q CA -0.680 54.919 55.803 -0.339 0.000 0.417 138 Q CB 0.267 28.549 28.738 -0.760 0.000 4.567 138 Q HN -0.021 nan 8.270 nan 0.000 0.306 139 F N 0.869 120.795 119.950 -0.041 0.000 2.418 139 F HA 0.354 4.882 4.527 0.001 0.000 0.341 139 F C 0.179 175.983 175.800 0.006 0.000 1.120 139 F CA -1.423 56.576 58.000 -0.001 0.000 1.232 139 F CB 0.677 39.693 39.000 0.026 0.000 1.175 139 F HN 0.245 nan 8.300 nan 0.000 0.569 140 c N 5.087 123.824 118.600 0.230 0.000 2.535 140 c HA 0.665 5.236 4.570 0.002 0.000 0.319 140 c C -0.740 173.432 174.090 0.137 0.000 1.171 140 c CA -0.177 56.217 56.329 0.108 0.000 1.394 140 c CB 0.039 42.584 42.510 0.057 0.000 1.990 140 c HN 1.013 nan 8.230 nan 0.000 0.466 141 H N 2.247 121.340 119.070 0.038 0.000 2.960 141 H HA 0.690 5.246 4.556 0.000 0.000 0.338 141 H C -1.631 173.703 175.328 0.010 0.000 1.261 141 H CA -0.644 55.414 56.048 0.015 0.000 1.136 141 H CB 1.590 31.355 29.762 0.004 0.000 1.875 141 H HN 0.661 nan 8.280 nan 0.000 0.550 142 E N 0.553 120.813 120.200 0.099 0.000 2.222 142 E HA 0.350 4.701 4.350 0.002 0.000 0.267 142 E C -1.132 175.531 176.600 0.104 0.000 0.884 142 E CA -0.688 55.717 56.400 0.008 0.000 0.764 142 E CB 2.760 32.471 29.700 0.019 0.000 1.169 142 E HN 0.479 nan 8.360 nan 0.000 0.413 143 E N 2.031 122.248 120.200 0.029 0.000 2.256 143 E HA 0.102 4.453 4.350 0.002 0.000 0.268 143 E C -1.229 175.384 176.600 0.020 0.000 0.877 143 E CA -0.764 55.677 56.400 0.068 0.000 0.757 143 E CB 1.764 31.518 29.700 0.089 0.000 1.183 143 E HN 0.562 nan 8.360 nan 0.000 0.418 144 Q N 2.665 122.479 119.800 0.022 0.000 2.417 144 Q HA -0.382 3.960 4.340 0.002 0.000 0.350 144 Q C -0.041 175.955 176.000 -0.006 0.000 1.364 144 Q CA 1.365 57.171 55.803 0.006 0.000 1.024 144 Q CB -2.060 26.680 28.738 0.003 0.000 1.235 144 Q HN 0.930 nan 8.270 nan 0.000 0.388 145 N N -1.916 116.782 118.700 -0.004 0.000 2.815 145 N HA -0.253 4.489 4.740 0.002 0.000 0.247 145 N C -0.823 174.670 175.510 -0.029 0.000 1.030 145 N CA 0.823 53.865 53.050 -0.014 0.000 0.881 145 N CB -0.625 37.851 38.487 -0.017 0.000 1.134 145 N HN 0.700 nan 8.380 nan 0.000 0.582 146 S N -0.116 115.564 115.700 -0.034 0.000 2.509 146 S HA 0.525 4.997 4.470 0.002 0.000 0.297 146 S C 0.080 174.634 174.600 -0.076 0.000 1.118 146 S CA -0.637 57.531 58.200 -0.053 0.000 1.074 146 S CB 1.848 65.017 63.200 -0.052 0.000 1.038 146 S HN 0.140 nan 8.310 nan 0.000 0.498 147 V N 4.774 124.639 119.914 -0.083 0.000 2.585 147 V HA 0.263 4.385 4.120 0.002 0.000 0.296 147 V C -0.222 175.773 176.094 -0.165 0.000 1.035 147 V CA 0.077 62.309 62.300 -0.114 0.000 1.084 147 V CB 1.173 32.948 31.823 -0.080 0.000 0.953 147 V HN 0.678 nan 8.190 nan 0.000 0.483 148 V N 4.900 124.634 119.914 -0.300 0.000 2.483 148 V HA 0.342 4.464 4.120 0.002 0.000 0.297 148 V C -0.066 175.876 176.094 -0.253 0.000 1.027 148 V CA -0.645 61.461 62.300 -0.322 0.000 0.855 148 V CB 1.670 33.205 31.823 -0.479 0.000 0.995 148 V HN 1.004 nan 8.190 nan 0.000 0.424 149 c N 3.875 122.417 118.600 -0.097 0.000 2.459 149 c HA 0.858 5.430 4.570 0.002 0.000 0.374 149 c C 0.842 174.962 174.090 0.049 0.000 1.241 149 c CA -0.348 55.972 56.329 -0.014 0.000 2.352 149 c CB 0.617 43.111 42.510 -0.027 0.000 2.490 149 c HN 1.032 nan 8.230 nan 0.000 0.583 150 S N 0.122 115.893 115.700 0.119 0.000 2.705 150 S HA 0.817 5.289 4.470 0.002 0.000 0.280 150 S C -1.206 173.395 174.600 0.001 0.000 1.174 150 S CA -0.668 57.618 58.200 0.143 0.000 0.823 150 S CB 0.831 64.202 63.200 0.284 0.000 1.162 150 S HN 0.821 nan 8.310 nan 0.000 0.487 151 c N 0.743 119.324 118.600 -0.033 0.000 2.802 151 c HA 0.966 5.538 4.570 0.002 0.000 0.307 151 c C 0.981 174.987 174.090 -0.140 0.000 1.222 151 c CA -0.429 55.724 56.329 -0.293 0.000 1.580 151 c CB 1.067 43.514 42.510 -0.104 0.000 2.119 151 c HN 1.209 nan 8.230 nan 0.000 0.479 152 A N 1.437 124.079 122.820 -0.296 0.000 2.249 152 A HA 0.606 4.927 4.320 0.002 0.000 0.281 152 A C 0.290 178.032 177.584 0.263 0.000 1.127 152 A CA -0.242 51.868 52.037 0.120 0.000 0.833 152 A CB 0.216 19.249 19.000 0.056 0.000 1.140 152 A HN 0.877 nan 8.150 nan 0.000 0.502 153 R N -0.897 119.747 120.500 0.241 0.000 2.442 153 R HA 0.383 4.725 4.340 0.002 0.000 0.291 153 R C 0.941 177.319 176.300 0.131 0.000 1.069 153 R CA 1.371 57.572 56.100 0.168 0.000 1.022 153 R CB 0.197 30.568 30.300 0.118 0.000 0.976 153 R HN 1.539 nan 8.270 nan 0.000 0.443 154 G N 2.443 111.262 108.800 0.031 0.000 2.163 154 G HA2 -0.248 3.713 3.960 0.002 0.000 0.213 154 G HA3 -0.248 3.713 3.960 0.002 0.000 0.213 154 G C -0.824 173.813 174.900 -0.438 0.000 0.991 154 G CA -0.311 44.687 45.100 -0.171 0.000 0.653 154 G HN 0.579 nan 8.290 nan 0.000 0.518 155 Y N 0.223 120.515 120.300 -0.013 0.000 2.545 155 Y HA 0.676 5.227 4.550 0.002 0.000 0.348 155 Y C 0.521 176.409 175.900 -0.020 0.000 1.002 155 Y CA -0.176 57.906 58.100 -0.031 0.000 1.039 155 Y CB 2.296 40.717 38.460 -0.066 0.000 1.271 155 Y HN 0.359 nan 8.280 nan 0.000 0.467 156 T N -0.223 114.415 114.554 0.140 0.000 2.887 156 T HA 0.556 4.908 4.350 0.002 0.000 0.288 156 T C -1.151 173.590 174.700 0.069 0.000 1.021 156 T CA -0.885 61.266 62.100 0.086 0.000 1.000 156 T CB 1.508 70.404 68.868 0.047 0.000 1.034 156 T HN 0.494 nan 8.240 nan 0.000 0.467 157 L N 3.164 124.415 121.223 0.046 0.000 2.410 157 L HA 0.591 4.933 4.340 0.002 0.000 0.273 157 L C 0.773 177.654 176.870 0.018 0.000 1.144 157 L CA 0.174 55.028 54.840 0.023 0.000 0.863 157 L CB -0.402 41.670 42.059 0.021 0.000 1.140 157 L HN 1.045 nan 8.230 nan 0.000 0.463 158 A N 3.817 126.643 122.820 0.009 0.000 2.409 158 A HA 0.110 4.431 4.320 0.002 0.000 0.246 158 A C 1.028 178.614 177.584 0.003 0.000 1.099 158 A CA 0.082 52.123 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 0.861 nan 8.150 nan 0.000 0.503 159 D N 0.444 120.846 120.400 0.003 0.000 2.218 159 D HA -0.162 4.479 4.640 0.002 0.000 0.204 159 D C 1.349 177.647 176.300 -0.003 0.000 0.976 159 D CA 1.742 55.742 54.000 0.001 0.000 0.853 159 D CB -0.234 40.567 40.800 0.001 0.000 0.939 159 D HN 0.741 nan 8.370 nan 0.000 0.481 160 N N 0.286 118.983 118.700 -0.006 0.000 2.571 160 N HA -0.042 4.699 4.740 0.002 0.000 0.189 160 N C 1.395 176.896 175.510 -0.014 0.000 1.154 160 N CA 1.130 54.174 53.050 -0.010 0.000 0.907 160 N CB -0.412 38.068 38.487 -0.011 0.000 0.977 160 N HN 0.154 nan 8.380 nan 0.000 0.449 161 G N -0.389 108.404 108.800 -0.013 0.000 2.155 161 G HA2 -0.372 3.589 3.960 0.002 0.000 0.257 161 G HA3 -0.372 3.589 3.960 0.002 0.000 0.257 161 G C 0.811 175.696 174.900 -0.025 0.000 0.983 161 G CA 1.001 46.090 45.100 -0.017 0.000 0.676 161 G HN 0.559 nan 8.290 nan 0.000 0.528 162 K N -0.662 119.722 120.400 -0.026 0.000 2.485 162 K HA 0.577 4.899 4.320 0.002 0.000 0.200 162 K C 1.438 178.011 176.600 -0.045 0.000 1.344 162 K CA 0.401 56.666 56.287 -0.035 0.000 0.948 162 K CB 0.465 32.946 32.500 -0.032 0.000 1.454 162 K HN 0.536 nan 8.250 nan 0.000 0.502 163 A N 1.044 123.843 122.820 -0.035 0.000 2.351 163 A HA 0.332 4.654 4.320 0.002 0.000 0.257 163 A C -0.339 177.221 177.584 -0.040 0.000 1.087 163 A CA -0.186 51.828 52.037 -0.039 0.000 0.798 163 A CB 0.261 19.248 19.000 -0.021 0.000 1.033 163 A HN 0.405 nan 8.150 nan 0.000 0.488 164 c N 2.869 121.437 118.600 -0.054 0.000 2.281 164 c HA 0.481 5.053 4.570 0.002 0.000 0.323 164 c C -0.195 173.970 174.090 0.125 0.000 1.270 164 c CA -0.640 55.673 56.329 -0.027 0.000 1.559 164 c CB -0.355 42.005 42.510 -0.249 0.000 2.239 164 c HN 0.587 nan 8.230 nan 0.000 0.488 165 I N 6.324 126.985 120.570 0.152 0.000 2.304 165 I HA 0.309 4.480 4.170 0.002 0.000 0.291 165 I C -1.918 174.273 176.117 0.124 0.000 1.018 165 I CA -3.061 58.312 61.300 0.122 0.000 1.260 165 I CB 0.714 38.743 38.000 0.048 0.000 1.390 165 I HN 0.306 nan 8.210 nan 0.000 0.475 166 P HA 0.100 nan 4.420 nan 0.000 0.269 166 P C 0.720 177.912 177.300 -0.181 0.000 1.215 166 P CA 0.045 62.988 63.100 -0.262 0.000 0.780 166 P CB 0.387 31.954 31.700 -0.221 0.000 0.898 167 T N -1.844 112.570 114.554 -0.235 0.000 3.092 167 T HA 0.506 4.858 4.350 0.002 0.000 0.258 167 T C 0.643 175.277 174.700 -0.109 0.000 1.031 167 T CA 0.104 62.127 62.100 -0.129 0.000 0.925 167 T CB -0.417 68.392 68.868 -0.098 0.000 1.036 167 T HN 0.622 nan 8.240 nan 0.000 0.544 168 G N 1.583 110.300 108.800 -0.139 0.000 2.430 168 G HA2 0.494 4.455 3.960 0.002 0.000 0.300 168 G HA3 0.494 4.455 3.960 0.002 0.000 0.300 168 G C -2.476 172.327 174.900 -0.162 0.000 1.330 168 G CA -0.691 44.346 45.100 -0.104 0.000 0.813 168 G HN -0.143 nan 8.290 nan 0.000 0.487 169 P HA 0.106 nan 4.420 nan 0.000 0.241 169 P C -0.550 176.307 177.300 -0.738 0.000 1.191 169 P CA 0.793 63.633 63.100 -0.434 0.000 0.771 169 P CB 0.168 31.579 31.700 -0.483 0.000 0.929 170 Y N 1.416 121.677 120.300 -0.065 0.000 2.480 170 Y HA 0.333 4.884 4.550 0.002 0.000 0.356 170 Y C -1.798 174.052 175.900 -0.084 0.000 0.922 170 Y CA -2.740 55.328 58.100 -0.054 0.000 1.146 170 Y CB -0.019 38.420 38.460 -0.035 0.000 1.185 170 Y HN 0.041 nan 8.280 nan 0.000 0.624 171 P HA 0.142 nan 4.420 nan 0.000 0.274 171 P C 0.208 177.506 177.300 -0.005 0.000 1.246 171 P CA -0.345 62.622 63.100 -0.221 0.000 0.795 171 P CB 1.060 32.390 31.700 -0.617 0.000 1.006 172 C N -1.461 117.883 119.300 0.073 0.000 2.676 172 C HA 0.611 5.072 4.460 0.002 0.000 0.416 172 C C 1.533 176.654 174.990 0.218 0.000 1.299 172 C CA 0.576 59.695 59.018 0.167 0.000 2.048 172 C CB -0.778 27.066 27.740 0.175 0.000 2.713 172 C HN 1.019 nan 8.230 nan 0.000 0.624 173 G N 2.021 110.906 108.800 0.142 0.000 2.179 173 G HA2 -0.171 3.791 3.960 0.002 0.000 0.260 173 G HA3 -0.171 3.791 3.960 0.002 0.000 0.260 173 G C -0.155 174.805 174.900 0.100 0.000 0.977 173 G CA 0.369 45.535 45.100 0.111 0.000 0.641 173 G HN 0.849 nan 8.290 nan 0.000 0.533 174 K N 1.004 121.473 120.400 0.115 0.000 2.235 174 K HA 0.391 4.712 4.320 0.002 0.000 0.266 174 K C 0.665 177.314 176.600 0.082 0.000 0.980 174 K CA -0.556 55.786 56.287 0.091 0.000 0.849 174 K CB 1.355 33.909 32.500 0.090 0.000 1.098 174 K HN 0.512 nan 8.250 nan 0.000 0.445 175 Q N 1.108 120.945 119.800 0.062 0.000 2.304 175 Q HA -0.019 4.323 4.340 0.002 0.000 0.301 175 Q C 0.193 176.236 176.000 0.072 0.000 1.063 175 Q CA 0.679 56.518 55.803 0.060 0.000 0.947 175 Q CB 0.148 28.912 28.738 0.042 0.000 1.201 175 Q HN 0.537 nan 8.270 nan 0.000 0.389 176 T N -0.201 114.412 114.554 0.097 0.000 2.832 176 T HA 0.314 4.665 4.350 0.002 0.000 0.296 176 T C 0.850 175.600 174.700 0.083 0.000 0.968 176 T CA -0.626 61.557 62.100 0.138 0.000 1.107 176 T CB 0.600 69.613 68.868 0.242 0.000 0.916 176 T HN 0.526 nan 8.240 nan 0.000 0.517 177 L N 0.862 122.113 121.223 0.047 0.000 2.253 177 L HA 0.325 4.666 4.340 0.002 0.000 0.205 177 L C 1.137 178.027 176.870 0.033 0.000 1.078 177 L CA 0.563 55.417 54.840 0.024 0.000 0.805 177 L CB -0.040 42.016 42.059 -0.005 0.000 0.963 177 L HN 0.707 nan 8.230 nan 0.000 0.459 178 E N 0.000 120.226 120.200 0.043 0.000 2.725 178 E HA 0.000 4.351 4.350 0.002 0.000 0.291 178 E CA 0.000 56.437 56.400 0.061 0.000 0.976 178 E CB 0.000 29.712 29.700 0.021 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440