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 3eq5_1_F DATA FIRST_RESID 141 DATA SEQUENCE STELTQTVLE GESISCFQVG GEKRLCLPQV LNSVLREFTL QQINTVCDEL DATA SEQUENCE YIYCSRCTSD QLHILKVLGI LPFNAPSCGL ITLTDAQRLC NALLRPRT 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.617 174.600 0.028 0.000 1.055 141 S CA 0.000 58.210 58.200 0.017 0.000 1.107 141 S CB 0.000 63.211 63.200 0.019 0.000 0.593 142 T N 0.866 115.445 114.554 0.042 0.000 3.759 142 T HA 0.340 4.692 4.350 0.004 0.000 0.220 142 T C 0.028 174.788 174.700 0.100 0.000 0.703 142 T CA 0.426 62.562 62.100 0.060 0.000 1.428 142 T CB -1.109 67.790 68.868 0.051 0.000 0.942 142 T HN 0.753 nan 8.240 nan 0.000 0.580 143 E N 0.000 120.273 120.200 0.121 0.000 4.277 143 E HA -0.261 4.092 4.350 0.004 0.000 0.189 143 E C -0.044 176.697 176.600 0.234 0.000 1.264 143 E CA 1.466 58.001 56.400 0.224 0.000 2.321 143 E CB -1.023 28.845 29.700 0.281 0.000 1.841 143 E HN 0.473 nan 8.360 nan 0.000 0.373 144 L N 3.050 124.364 121.223 0.152 0.000 2.433 144 L HA 0.167 4.510 4.340 0.004 0.000 0.275 144 L C 0.620 177.434 176.870 -0.094 0.000 1.128 144 L CA 1.165 55.934 54.840 -0.118 0.000 0.875 144 L CB 0.639 42.624 42.059 -0.123 0.000 1.171 144 L HN 0.413 nan 8.230 nan 0.000 0.463 145 T N 1.771 116.243 114.554 -0.137 0.000 2.804 145 T HA 0.656 5.008 4.350 0.004 0.000 0.272 145 T C -0.448 174.179 174.700 -0.123 0.000 0.986 145 T CA -0.896 61.150 62.100 -0.090 0.000 0.999 145 T CB 1.400 70.240 68.868 -0.048 0.000 1.307 145 T HN 0.564 nan 8.240 nan 0.000 0.586 146 Q N -0.453 119.298 119.800 -0.081 0.000 2.389 146 Q HA 0.629 4.971 4.340 0.004 0.000 0.277 146 Q C -1.184 174.784 176.000 -0.053 0.000 1.082 146 Q CA -0.895 54.861 55.803 -0.078 0.000 0.810 146 Q CB 2.517 31.217 28.738 -0.064 0.000 1.374 146 Q HN 0.822 nan 8.270 nan 0.000 0.422 147 T N -0.180 114.344 114.554 -0.050 0.000 2.883 147 T HA 0.577 4.930 4.350 0.004 0.000 0.296 147 T C -1.253 173.431 174.700 -0.027 0.000 1.117 147 T CA -0.455 61.625 62.100 -0.033 0.000 1.006 147 T CB 1.646 70.497 68.868 -0.028 0.000 1.191 147 T HN 0.280 nan 8.240 nan 0.000 0.508 148 V N 3.773 123.676 119.914 -0.018 0.000 2.427 148 V HA 0.725 4.848 4.120 0.004 0.000 0.286 148 V C -0.580 175.508 176.094 -0.010 0.000 1.034 148 V CA -0.668 61.623 62.300 -0.014 0.000 0.893 148 V CB 1.209 33.026 31.823 -0.010 0.000 0.982 148 V HN 0.753 nan 8.190 nan 0.000 0.452 149 L N 4.142 125.359 121.223 -0.009 0.000 2.476 149 L HA 0.604 4.947 4.340 0.004 0.000 0.269 149 L C 0.036 176.906 176.870 0.000 0.000 0.965 149 L CA 0.070 54.907 54.840 -0.005 0.000 0.845 149 L CB 1.553 43.608 42.059 -0.007 0.000 1.259 149 L HN 0.699 nan 8.230 nan 0.000 0.403 150 E N 4.149 124.351 120.200 0.003 0.000 2.269 150 E HA -0.244 4.108 4.350 0.004 0.000 0.223 150 E C 0.970 177.574 176.600 0.006 0.000 1.244 150 E CA 1.138 57.542 56.400 0.008 0.000 0.713 150 E CB -1.496 28.212 29.700 0.014 0.000 1.178 150 E HN 1.249 nan 8.360 nan 0.000 0.370 151 G N 0.008 108.809 108.800 0.002 0.000 2.168 151 G HA2 -0.337 3.626 3.960 0.004 0.000 0.257 151 G HA3 -0.337 3.626 3.960 0.004 0.000 0.257 151 G C 0.003 174.902 174.900 -0.002 0.000 0.997 151 G CA 0.906 46.006 45.100 0.000 0.000 0.708 151 G HN 0.325 nan 8.290 nan 0.000 0.520 152 E N -0.258 119.940 120.200 -0.003 0.000 2.275 152 E HA 0.603 4.955 4.350 0.004 0.000 0.270 152 E C -0.319 176.274 176.600 -0.012 0.000 0.882 152 E CA -0.283 56.113 56.400 -0.006 0.000 0.758 152 E CB 1.533 31.232 29.700 -0.002 0.000 1.195 152 E HN 0.205 nan 8.360 nan 0.000 0.419 153 S N 3.905 119.595 115.700 -0.016 0.000 2.422 153 S HA 0.427 4.899 4.470 0.004 0.000 0.283 153 S C -0.530 174.051 174.600 -0.032 0.000 1.163 153 S CA -0.437 57.749 58.200 -0.024 0.000 1.054 153 S CB -0.265 62.920 63.200 -0.025 0.000 0.967 153 S HN 0.373 nan 8.310 nan 0.000 0.499 154 I N 4.317 124.864 120.570 -0.039 0.000 2.404 154 I HA 0.327 4.500 4.170 0.004 0.000 0.293 154 I C 0.531 176.599 176.117 -0.083 0.000 0.992 154 I CA 0.050 61.319 61.300 -0.051 0.000 1.149 154 I CB 1.925 39.900 38.000 -0.040 0.000 1.315 154 I HN 0.505 nan 8.210 nan 0.000 0.446 155 S N 4.532 120.166 115.700 -0.110 0.000 2.572 155 S HA 0.433 4.905 4.470 0.004 0.000 0.279 155 S C -0.209 174.240 174.600 -0.252 0.000 1.341 155 S CA -0.481 57.605 58.200 -0.190 0.000 1.043 155 S CB 0.236 63.309 63.200 -0.212 0.000 0.887 155 S HN 0.829 nan 8.310 nan 0.000 0.516 156 C N 1.265 120.347 119.300 -0.363 0.000 3.285 156 C HA 0.821 5.283 4.460 0.004 0.000 0.325 156 C C -1.325 173.372 174.990 -0.488 0.000 1.304 156 C CA -1.411 57.397 59.018 -0.350 0.000 1.319 156 C CB -0.169 27.491 27.740 -0.134 0.000 1.640 156 C HN 0.670 nan 8.230 nan 0.000 0.477 157 F N 0.597 120.549 119.950 0.002 0.000 2.522 157 F HA 0.625 5.156 4.527 0.006 0.000 0.324 157 F C 0.259 176.063 175.800 0.007 0.000 1.077 157 F CA -0.471 57.532 58.000 0.006 0.000 0.944 157 F CB 1.612 40.616 39.000 0.007 0.000 1.175 157 F HN 0.706 nan 8.300 nan 0.000 0.468 158 Q N 2.223 122.146 119.800 0.204 0.000 2.337 158 Q HA 0.527 4.869 4.340 0.004 0.000 0.255 158 Q C -1.559 174.505 176.000 0.106 0.000 0.997 158 Q CA -0.129 55.745 55.803 0.117 0.000 0.925 158 Q CB 0.927 29.713 28.738 0.080 0.000 1.212 158 Q HN 0.495 nan 8.270 nan 0.000 0.436 159 V N 3.543 123.508 119.914 0.086 0.000 2.525 159 V HA 0.566 4.688 4.120 0.004 0.000 0.299 159 V C 0.704 176.827 176.094 0.048 0.000 1.034 159 V CA -0.382 61.955 62.300 0.062 0.000 0.863 159 V CB 1.538 33.400 31.823 0.065 0.000 0.999 159 V HN 0.913 nan 8.190 nan 0.000 0.423 160 G N 3.358 112.179 108.800 0.036 0.000 2.341 160 G HA2 0.050 4.012 3.960 0.004 0.000 0.292 160 G HA3 0.050 4.012 3.960 0.004 0.000 0.292 160 G C 1.129 176.047 174.900 0.030 0.000 1.021 160 G CA 0.709 45.826 45.100 0.029 0.000 0.905 160 G HN 2.481 nan 8.290 nan 0.000 0.508 161 G N -1.658 107.161 108.800 0.031 0.000 2.198 161 G HA2 -0.161 3.801 3.960 0.004 0.000 0.260 161 G HA3 -0.161 3.801 3.960 0.004 0.000 0.260 161 G C -0.063 174.855 174.900 0.031 0.000 1.025 161 G CA 0.971 46.088 45.100 0.029 0.000 0.769 161 G HN 1.151 nan 8.290 nan 0.000 0.507 162 E N -0.565 119.658 120.200 0.038 0.000 2.292 162 E HA 0.367 4.719 4.350 0.004 0.000 0.272 162 E C -0.311 176.317 176.600 0.047 0.000 0.881 162 E CA -0.980 55.444 56.400 0.039 0.000 0.754 162 E CB 1.600 31.325 29.700 0.041 0.000 1.201 162 E HN 0.231 nan 8.360 nan 0.000 0.425 163 K N 2.636 123.058 120.400 0.037 0.000 2.349 163 K HA 0.220 4.543 4.320 0.004 0.000 0.289 163 K C -0.283 176.340 176.600 0.039 0.000 1.064 163 K CA -0.195 56.113 56.287 0.034 0.000 0.947 163 K CB 0.593 33.100 32.500 0.012 0.000 1.007 163 K HN 0.081 nan 8.250 nan 0.000 0.478 164 R N 3.730 124.270 120.500 0.066 0.000 2.215 164 R HA 0.228 4.570 4.340 0.004 0.000 0.337 164 R C -0.467 175.865 176.300 0.052 0.000 1.010 164 R CA -0.933 55.212 56.100 0.074 0.000 0.871 164 R CB 0.327 30.701 30.300 0.124 0.000 1.134 164 R HN 0.341 nan 8.270 nan 0.000 0.477 165 L N 1.724 122.955 121.223 0.013 0.000 2.417 165 L HA 0.186 4.528 4.340 0.004 0.000 0.268 165 L C 0.707 177.575 176.870 -0.003 0.000 1.158 165 L CA -0.117 54.711 54.840 -0.019 0.000 0.819 165 L CB 0.598 42.643 42.059 -0.023 0.000 1.112 165 L HN 0.561 nan 8.230 nan 0.000 0.458 166 C N 3.617 122.902 119.300 -0.026 0.000 2.624 166 C HA 0.135 4.597 4.460 0.004 0.000 0.397 166 C C 1.782 176.769 174.990 -0.004 0.000 1.331 166 C CA -0.559 58.460 59.018 0.001 0.000 1.716 166 C CB -1.069 26.658 27.740 -0.021 0.000 2.452 166 C HN 0.804 nan 8.230 nan 0.000 0.586 167 L N 8.445 129.668 121.223 -0.000 0.000 2.027 167 L HA 0.154 4.496 4.340 0.004 0.000 0.206 167 L C -0.625 176.241 176.870 -0.006 0.000 1.074 167 L CA 2.050 56.883 54.840 -0.011 0.000 0.745 167 L CB -1.257 40.787 42.059 -0.025 0.000 0.898 167 L HN 0.500 nan 8.230 nan 0.000 0.433 168 P HA -0.208 nan 4.420 nan 0.000 0.218 168 P C 1.434 178.735 177.300 0.001 0.000 1.148 168 P CA 1.314 64.414 63.100 -0.000 0.000 0.822 168 P CB -0.000 31.700 31.700 -0.000 0.000 0.784 169 Q N -0.313 119.486 119.800 -0.003 0.000 2.083 169 Q HA -0.106 4.236 4.340 0.004 0.000 0.198 169 Q C 1.913 177.912 176.000 -0.003 0.000 0.969 169 Q CA 1.330 57.129 55.803 -0.006 0.000 0.838 169 Q CB -0.462 28.265 28.738 -0.018 0.000 0.900 169 Q HN -0.013 nan 8.270 nan 0.000 0.436 170 V N 1.179 121.091 119.914 -0.004 0.000 2.287 170 V HA -0.290 3.833 4.120 0.004 0.000 0.248 170 V C 2.318 178.422 176.094 0.018 0.000 1.053 170 V CA 1.678 63.980 62.300 0.002 0.000 1.027 170 V CB -0.649 31.172 31.823 -0.004 0.000 0.646 170 V HN 0.405 nan 8.190 nan 0.000 0.447 171 L N 0.732 121.968 121.223 0.021 0.000 2.017 171 L HA -0.156 4.186 4.340 0.004 0.000 0.208 171 L C 2.199 179.094 176.870 0.043 0.000 1.073 171 L CA 2.037 56.903 54.840 0.042 0.000 0.745 171 L CB -0.725 41.354 42.059 0.034 0.000 0.894 171 L HN 0.348 nan 8.230 nan 0.000 0.432 172 N N -1.472 117.242 118.700 0.024 0.000 2.409 172 N HA -0.046 4.696 4.740 0.004 0.000 0.179 172 N C 1.707 177.225 175.510 0.014 0.000 1.032 172 N CA 1.183 54.242 53.050 0.017 0.000 0.898 172 N CB 0.120 38.611 38.487 0.008 0.000 0.971 172 N HN 0.335 nan 8.380 nan 0.000 0.441 173 S N -0.641 115.068 115.700 0.015 0.000 2.452 173 S HA 0.144 4.616 4.470 0.004 0.000 0.225 173 S C 1.981 176.592 174.600 0.019 0.000 1.057 173 S CA 0.101 58.307 58.200 0.011 0.000 0.949 173 S CB 0.510 63.712 63.200 0.003 0.000 0.836 173 S HN 0.021 nan 8.310 nan 0.000 0.518 174 V N 1.039 120.971 119.914 0.030 0.000 2.908 174 V HA 0.311 4.434 4.120 0.004 0.000 0.240 174 V C 0.660 176.802 176.094 0.079 0.000 1.117 174 V CA 0.658 62.983 62.300 0.042 0.000 1.133 174 V CB -0.178 31.664 31.823 0.032 0.000 0.857 174 V HN 0.302 nan 8.190 nan 0.000 0.478 175 L N 0.631 121.918 121.223 0.107 0.000 3.029 175 L HA 0.342 4.684 4.340 0.004 0.000 0.231 175 L C 1.680 178.677 176.870 0.212 0.000 1.327 175 L CA -0.042 54.935 54.840 0.228 0.000 1.166 175 L CB -0.137 42.046 42.059 0.207 0.000 1.532 175 L HN 0.159 nan 8.230 nan 0.000 0.473 176 R N 0.196 120.748 120.500 0.087 0.000 2.193 176 R HA -0.107 4.236 4.340 0.004 0.000 0.229 176 R C 1.704 177.962 176.300 -0.070 0.000 1.110 176 R CA 0.960 57.068 56.100 0.013 0.000 0.988 176 R CB 0.173 30.468 30.300 -0.010 0.000 0.871 176 R HN 0.353 nan 8.270 nan 0.000 0.458 177 E N -0.529 119.543 120.200 -0.213 0.000 2.358 177 E HA -0.041 4.312 4.350 0.004 0.000 0.195 177 E C -0.179 176.055 176.600 -0.610 0.000 1.010 177 E CA 0.681 56.778 56.400 -0.505 0.000 0.856 177 E CB 0.154 29.372 29.700 -0.802 0.000 0.795 177 E HN 0.160 nan 8.360 nan 0.000 0.504 178 F N 0.242 120.190 119.950 -0.005 0.000 2.541 178 F HA 0.295 4.822 4.527 -0.001 0.000 0.331 178 F C 1.114 176.910 175.800 -0.007 0.000 1.057 178 F CA -1.124 56.873 58.000 -0.005 0.000 0.975 178 F CB 0.904 39.901 39.000 -0.005 0.000 1.246 178 F HN -0.339 nan 8.300 nan 0.000 0.484 179 T N -1.244 113.431 114.554 0.202 0.000 2.912 179 T HA 0.329 4.681 4.350 0.004 0.000 0.280 179 T C 0.676 175.427 174.700 0.085 0.000 0.989 179 T CA -0.632 61.530 62.100 0.103 0.000 0.995 179 T CB 1.146 70.054 68.868 0.067 0.000 1.077 179 T HN 0.531 nan 8.240 nan 0.000 0.531 180 L N 0.643 121.892 121.223 0.045 0.000 2.046 180 L HA -0.007 4.335 4.340 0.004 0.000 0.208 180 L C 2.952 179.828 176.870 0.011 0.000 1.077 180 L CA 1.928 56.780 54.840 0.021 0.000 0.747 180 L CB -1.159 40.904 42.059 0.006 0.000 0.896 180 L HN 0.967 nan 8.230 nan 0.000 0.432 181 Q N -0.938 118.872 119.800 0.017 0.000 2.045 181 Q HA -0.301 4.042 4.340 0.004 0.000 0.206 181 Q C 2.176 178.183 176.000 0.012 0.000 0.991 181 Q CA 2.373 58.183 55.803 0.011 0.000 0.851 181 Q CB -0.209 28.539 28.738 0.016 0.000 0.911 181 Q HN 0.652 nan 8.270 nan 0.000 0.418 182 Q N -0.223 119.596 119.800 0.032 0.000 2.061 182 Q HA -0.201 4.141 4.340 0.004 0.000 0.204 182 Q C 2.154 178.134 176.000 -0.033 0.000 0.984 182 Q CA 1.619 57.438 55.803 0.027 0.000 0.846 182 Q CB -0.149 28.653 28.738 0.106 0.000 0.902 182 Q HN 0.383 nan 8.270 nan 0.000 0.421 183 I N 1.354 121.903 120.570 -0.036 0.000 2.208 183 I HA -0.281 3.891 4.170 0.004 0.000 0.245 183 I C 1.816 177.896 176.117 -0.062 0.000 1.097 183 I CA 1.237 62.490 61.300 -0.079 0.000 1.363 183 I CB -0.481 37.489 38.000 -0.051 0.000 1.051 183 I HN 0.196 nan 8.210 nan 0.000 0.413 184 N N -0.131 118.546 118.700 -0.039 0.000 2.120 184 N HA -0.157 4.585 4.740 0.004 0.000 0.188 184 N C 1.996 177.487 175.510 -0.031 0.000 1.024 184 N CA 2.099 55.126 53.050 -0.038 0.000 0.852 184 N CB -0.739 37.731 38.487 -0.029 0.000 1.003 184 N HN 0.527 nan 8.380 nan 0.000 0.424 185 T N -1.524 113.016 114.554 -0.024 0.000 2.904 185 T HA 0.007 4.359 4.350 0.004 0.000 0.267 185 T C 2.133 176.820 174.700 -0.022 0.000 1.059 185 T CA 0.811 62.902 62.100 -0.015 0.000 1.137 185 T CB -0.658 68.207 68.868 -0.006 0.000 0.879 185 T HN -0.097 nan 8.240 nan 0.000 0.467 186 V N 1.055 120.940 119.914 -0.047 0.000 2.358 186 V HA -0.162 3.961 4.120 0.004 0.000 0.246 186 V C 3.142 179.212 176.094 -0.040 0.000 1.047 186 V CA 1.482 63.746 62.300 -0.060 0.000 1.035 186 V CB -0.992 30.758 31.823 -0.121 0.000 0.658 186 V HN 0.649 nan 8.190 nan 0.000 0.452 187 C N 0.118 119.391 119.300 -0.045 0.000 2.413 187 C HA -0.181 4.282 4.460 0.004 0.000 0.277 187 C C 2.619 177.605 174.990 -0.007 0.000 1.265 187 C CA 1.406 60.406 59.018 -0.032 0.000 1.752 187 C CB -0.983 26.727 27.740 -0.050 0.000 1.998 187 C HN 0.714 nan 8.230 nan 0.000 0.489 188 D N 0.509 120.907 120.400 -0.003 0.000 2.097 188 D HA -0.136 4.506 4.640 0.004 0.000 0.195 188 D C 2.062 178.394 176.300 0.055 0.000 0.989 188 D CA 1.434 55.448 54.000 0.023 0.000 0.827 188 D CB -0.162 40.648 40.800 0.017 0.000 0.966 188 D HN 0.559 nan 8.370 nan 0.000 0.456 189 E N -0.446 119.776 120.200 0.036 0.000 2.077 189 E HA -0.095 4.257 4.350 0.004 0.000 0.193 189 E C 2.004 178.644 176.600 0.067 0.000 0.989 189 E CA 0.616 57.041 56.400 0.043 0.000 0.800 189 E CB -0.071 29.638 29.700 0.015 0.000 0.746 189 E HN 0.361 nan 8.360 nan 0.000 0.452 190 L N -0.184 121.074 121.223 0.058 0.000 2.599 190 L HA 0.029 4.372 4.340 0.004 0.000 0.230 190 L C 0.203 177.175 176.870 0.170 0.000 1.141 190 L CA -0.006 54.880 54.840 0.077 0.000 0.877 190 L CB -0.207 41.873 42.059 0.034 0.000 1.009 190 L HN 0.262 nan 8.230 nan 0.000 0.447 191 Y N 0.348 120.656 120.300 0.012 0.000 3.689 191 Y HA -0.267 4.284 4.550 0.003 0.000 0.221 191 Y C 0.082 176.008 175.900 0.044 0.000 1.247 191 Y CA -0.329 57.786 58.100 0.026 0.000 1.671 191 Y CB -1.371 37.099 38.460 0.018 0.000 1.521 191 Y HN 0.112 nan 8.280 nan 0.000 0.632 192 I N 1.864 122.427 120.570 -0.012 0.000 2.331 192 I HA 0.134 4.306 4.170 0.004 0.000 0.292 192 I C -0.094 175.998 176.117 -0.042 0.000 0.998 192 I CA -0.610 60.673 61.300 -0.028 0.000 1.267 192 I CB 0.845 38.837 38.000 -0.013 0.000 1.386 192 I HN 0.258 nan 8.210 nan 0.000 0.476 193 Y N 6.629 126.833 120.300 -0.161 0.000 2.331 193 Y HA 0.419 4.972 4.550 0.004 0.000 0.338 193 Y C -0.556 175.296 175.900 -0.079 0.000 0.976 193 Y CA -0.610 57.406 58.100 -0.140 0.000 1.137 193 Y CB 1.003 39.361 38.460 -0.171 0.000 1.172 193 Y HN 0.521 nan 8.280 nan 0.000 0.478 194 C N 6.105 125.011 119.300 -0.656 0.000 2.251 194 C HA 0.456 4.918 4.460 0.004 0.000 0.323 194 C C 0.158 174.663 174.990 -0.808 0.000 1.241 194 C CA -0.835 57.865 59.018 -0.530 0.000 1.601 194 C CB -0.953 26.618 27.740 -0.282 0.000 2.251 194 C HN 0.924 nan 8.230 nan 0.000 0.488 195 S N 4.321 119.679 115.700 -0.570 0.000 2.585 195 S HA 0.428 4.901 4.470 0.004 0.000 0.273 195 S C -0.096 174.402 174.600 -0.170 0.000 1.339 195 S CA -0.483 57.525 58.200 -0.319 0.000 1.028 195 S CB 0.647 63.839 63.200 -0.013 0.000 0.906 195 S HN 0.730 nan 8.310 nan 0.000 0.528 196 R N 0.223 120.664 120.500 -0.098 0.000 2.490 196 R HA 0.369 4.712 4.340 0.004 0.000 0.278 196 R C 0.424 176.699 176.300 -0.041 0.000 1.069 196 R CA -0.640 55.424 56.100 -0.059 0.000 1.080 196 R CB 0.247 30.523 30.300 -0.040 0.000 1.030 196 R HN 0.907 nan 8.270 nan 0.000 0.491 197 C N 0.344 119.623 119.300 -0.035 0.000 2.595 197 C HA 0.392 4.854 4.460 0.004 0.000 0.384 197 C C 1.314 176.256 174.990 -0.079 0.000 1.289 197 C CA -0.828 58.151 59.018 -0.064 0.000 2.372 197 C CB 0.380 28.100 27.740 -0.033 0.000 2.593 197 C HN 0.863 nan 8.230 nan 0.000 0.639 198 T N -0.123 114.351 114.554 -0.132 0.000 2.788 198 T HA 0.231 4.583 4.350 0.004 0.000 0.287 198 T C 1.192 175.843 174.700 -0.082 0.000 1.007 198 T CA 0.335 62.373 62.100 -0.104 0.000 1.005 198 T CB 0.949 69.742 68.868 -0.125 0.000 1.012 198 T HN 1.119 nan 8.240 nan 0.000 0.530 199 S N 0.447 116.115 115.700 -0.053 0.000 2.365 199 S HA -0.209 4.264 4.470 0.004 0.000 0.225 199 S C 1.555 176.147 174.600 -0.014 0.000 1.039 199 S CA 1.971 60.156 58.200 -0.027 0.000 1.033 199 S CB -1.017 62.165 63.200 -0.030 0.000 0.887 199 S HN 0.755 nan 8.310 nan 0.000 0.447 200 D N 0.710 121.082 120.400 -0.047 0.000 2.144 200 D HA -0.086 4.556 4.640 0.004 0.000 0.199 200 D C 2.268 178.553 176.300 -0.024 0.000 0.984 200 D CA 1.142 55.127 54.000 -0.026 0.000 0.834 200 D CB -0.437 40.328 40.800 -0.058 0.000 0.955 200 D HN 0.627 nan 8.370 nan 0.000 0.465 201 Q N -0.169 119.526 119.800 -0.176 0.000 2.123 201 Q HA -0.080 4.262 4.340 0.004 0.000 0.199 201 Q C 2.217 178.212 176.000 -0.008 0.000 0.966 201 Q CA 0.418 56.014 55.803 -0.345 0.000 0.845 201 Q CB -0.028 28.215 28.738 -0.825 0.000 0.907 201 Q HN 0.150 nan 8.270 nan 0.000 0.439 202 L N -0.108 121.123 121.223 0.014 0.000 2.093 202 L HA -0.189 4.153 4.340 0.004 0.000 0.208 202 L C 2.210 179.148 176.870 0.114 0.000 1.085 202 L CA 1.930 56.814 54.840 0.074 0.000 0.755 202 L CB -0.411 41.677 42.059 0.048 0.000 0.904 202 L HN 0.228 nan 8.230 nan 0.000 0.435 203 H N -0.928 118.160 119.070 0.031 0.000 2.357 203 H HA -0.123 4.435 4.556 0.004 0.000 0.301 203 H C 2.114 177.483 175.328 0.068 0.000 1.082 203 H CA 2.126 58.199 56.048 0.043 0.000 1.342 203 H CB 0.060 29.836 29.762 0.024 0.000 1.389 203 H HN 0.240 nan 8.280 nan 0.000 0.511 204 I N 0.349 120.986 120.570 0.111 0.000 2.226 204 I HA -0.240 3.933 4.170 0.004 0.000 0.245 204 I C 2.346 178.505 176.117 0.069 0.000 1.100 204 I CA 1.108 62.467 61.300 0.100 0.000 1.374 204 I CB -0.982 37.170 38.000 0.252 0.000 1.057 204 I HN 0.364 nan 8.210 nan 0.000 0.413 205 L N 0.231 121.529 121.223 0.125 0.000 2.056 205 L HA -0.194 4.148 4.340 0.004 0.000 0.207 205 L C 2.547 179.428 176.870 0.019 0.000 1.078 205 L CA 1.326 56.214 54.840 0.081 0.000 0.749 205 L CB -0.500 41.632 42.059 0.122 0.000 0.901 205 L HN 0.160 nan 8.230 nan 0.000 0.433 206 K N -0.443 119.955 120.400 -0.004 0.000 2.057 206 K HA -0.119 4.203 4.320 0.004 0.000 0.206 206 K C 2.032 178.595 176.600 -0.062 0.000 1.050 206 K CA 1.085 57.361 56.287 -0.018 0.000 0.935 206 K CB -0.170 32.327 32.500 -0.005 0.000 0.715 206 K HN 0.076 nan 8.250 nan 0.000 0.439 207 V N 1.714 121.537 119.914 -0.151 0.000 2.407 207 V HA -0.206 3.916 4.120 0.004 0.000 0.248 207 V C 2.011 178.069 176.094 -0.061 0.000 1.055 207 V CA 1.500 63.714 62.300 -0.143 0.000 1.049 207 V CB -0.331 31.364 31.823 -0.213 0.000 0.662 207 V HN 0.322 nan 8.190 nan 0.000 0.455 208 L N 0.138 121.337 121.223 -0.040 0.000 2.552 208 L HA 0.173 4.516 4.340 0.004 0.000 0.227 208 L C 1.801 178.663 176.870 -0.012 0.000 1.146 208 L CA 0.923 55.751 54.840 -0.021 0.000 0.858 208 L CB -0.581 41.468 42.059 -0.018 0.000 0.969 208 L HN 0.613 nan 8.230 nan 0.000 0.451 209 G N -0.056 108.740 108.800 -0.006 0.000 2.148 209 G HA2 -0.288 3.674 3.960 0.004 0.000 0.254 209 G HA3 -0.288 3.674 3.960 0.004 0.000 0.254 209 G C 0.838 175.743 174.900 0.009 0.000 0.981 209 G CA 0.294 45.399 45.100 0.008 0.000 0.670 209 G HN 0.215 nan 8.290 nan 0.000 0.528 210 I N -0.254 120.317 120.570 0.003 0.000 2.394 210 I HA 0.129 4.301 4.170 0.004 0.000 0.251 210 I C 1.649 177.771 176.117 0.008 0.000 1.136 210 I CA 1.267 62.567 61.300 -0.000 0.000 1.425 210 I CB -0.765 37.229 38.000 -0.010 0.000 1.079 210 I HN 0.263 nan 8.210 nan 0.000 0.425 211 L N 1.328 122.561 121.223 0.016 0.000 2.341 211 L HA 0.421 4.764 4.340 0.004 0.000 0.267 211 L C -2.311 174.576 176.870 0.028 0.000 1.009 211 L CA -1.812 53.037 54.840 0.016 0.000 0.819 211 L CB 1.887 43.956 42.059 0.017 0.000 1.323 211 L HN -0.149 nan 8.230 nan 0.000 0.425 212 P HA 0.070 nan 4.420 nan 0.000 0.274 212 P C 0.503 177.830 177.300 0.046 0.000 1.246 212 P CA -0.424 62.707 63.100 0.051 0.000 0.795 212 P CB 0.461 32.152 31.700 -0.016 0.000 1.006 213 F N 0.484 120.434 119.950 0.000 0.000 2.269 213 F HA -0.143 4.386 4.527 0.004 0.000 0.301 213 F C 1.581 177.387 175.800 0.010 0.000 1.082 213 F CA 1.152 59.155 58.000 0.006 0.000 1.360 213 F CB -1.801 37.203 39.000 0.006 0.000 1.041 213 F HN 0.053 nan 8.300 nan 0.000 0.512 214 N N 1.745 119.856 118.700 -0.981 0.000 2.061 214 N HA -0.145 4.597 4.740 0.004 0.000 0.193 214 N C 1.016 176.361 175.510 -0.275 0.000 1.030 214 N CA 1.256 53.900 53.050 -0.675 0.000 0.856 214 N CB -0.868 37.288 38.487 -0.552 0.000 1.023 214 N HN 0.440 nan 8.380 nan 0.000 0.424 215 A N 2.618 125.333 122.820 -0.175 0.000 2.600 215 A HA -0.046 4.277 4.320 0.004 0.000 0.253 215 A C -0.800 176.748 177.584 -0.059 0.000 0.997 215 A CA -0.537 51.450 52.037 -0.085 0.000 0.820 215 A CB 0.066 19.044 19.000 -0.038 0.000 0.888 215 A HN 0.216 nan 8.150 nan 0.000 0.508 216 P HA 0.008 nan 4.420 nan 0.000 0.214 216 P C 0.628 177.917 177.300 -0.018 0.000 1.162 216 P CA 1.207 64.286 63.100 -0.035 0.000 0.871 216 P CB 0.294 31.973 31.700 -0.035 0.000 0.783 217 S N -2.670 113.021 115.700 -0.016 0.000 3.211 217 S HA 0.508 4.981 4.470 0.004 0.000 0.320 217 S C -1.537 173.061 174.600 -0.004 0.000 1.225 217 S CA -0.243 57.952 58.200 -0.008 0.000 1.044 217 S CB 0.935 64.126 63.200 -0.014 0.000 1.410 217 S HN 0.309 nan 8.310 nan 0.000 0.640 218 C N 1.605 120.903 119.300 -0.003 0.000 2.947 218 C HA 0.677 5.139 4.460 0.004 0.000 0.401 218 C C 0.226 175.211 174.990 -0.008 0.000 1.019 218 C CA -0.025 58.996 59.018 0.006 0.000 1.230 218 C CB -0.006 27.758 27.740 0.040 0.000 1.644 218 C HN 1.063 nan 8.230 nan 0.000 0.523 219 G N 4.583 113.367 108.800 -0.027 0.000 2.483 219 G HA2 0.545 4.507 3.960 0.004 0.000 0.248 219 G HA3 0.545 4.507 3.960 0.004 0.000 0.248 219 G C -0.941 173.940 174.900 -0.031 0.000 1.248 219 G CA -0.288 44.778 45.100 -0.058 0.000 0.838 219 G HN 0.917 nan 8.290 nan 0.000 0.566 220 L N 1.918 123.112 121.223 -0.048 0.000 2.356 220 L HA 0.521 4.863 4.340 0.004 0.000 0.277 220 L C -0.312 176.535 176.870 -0.038 0.000 0.996 220 L CA -0.680 54.158 54.840 -0.003 0.000 0.822 220 L CB 2.042 44.132 42.059 0.050 0.000 1.256 220 L HN 0.442 nan 8.230 nan 0.000 0.413 221 I N 2.325 122.883 120.570 -0.020 0.000 2.474 221 I HA 0.371 4.544 4.170 0.004 0.000 0.294 221 I C 0.496 176.613 176.117 -0.001 0.000 1.005 221 I CA -0.243 61.041 61.300 -0.026 0.000 1.113 221 I CB 2.176 40.156 38.000 -0.034 0.000 1.289 221 I HN 0.708 nan 8.210 nan 0.000 0.436 222 T N 4.149 118.708 114.554 0.008 0.000 2.926 222 T HA 0.044 4.396 4.350 0.004 0.000 0.307 222 T C 1.052 175.758 174.700 0.010 0.000 1.059 222 T CA -0.519 61.592 62.100 0.019 0.000 1.122 222 T CB 1.149 70.035 68.868 0.030 0.000 0.972 222 T HN 0.623 nan 8.240 nan 0.000 0.545 223 L N 2.297 123.526 121.223 0.010 0.000 2.127 223 L HA -0.026 4.317 4.340 0.004 0.000 0.211 223 L C 2.695 179.569 176.870 0.006 0.000 1.089 223 L CA 2.474 57.317 54.840 0.004 0.000 0.757 223 L CB -1.396 40.665 42.059 0.004 0.000 0.899 223 L HN 1.044 nan 8.230 nan 0.000 0.434 224 T N -1.737 112.824 114.554 0.012 0.000 2.857 224 T HA -0.128 4.224 4.350 0.004 0.000 0.266 224 T C 1.586 176.294 174.700 0.013 0.000 1.048 224 T CA 1.399 63.507 62.100 0.013 0.000 1.139 224 T CB -0.231 68.649 68.868 0.019 0.000 0.874 224 T HN 0.431 nan 8.240 nan 0.000 0.455 225 D N 0.953 121.361 120.400 0.013 0.000 2.178 225 D HA 0.059 4.702 4.640 0.004 0.000 0.202 225 D C 2.315 178.613 176.300 -0.004 0.000 0.974 225 D CA 1.113 55.118 54.000 0.009 0.000 0.841 225 D CB -0.376 40.429 40.800 0.009 0.000 0.953 225 D HN 0.519 nan 8.370 nan 0.000 0.478 226 A N 0.941 123.757 122.820 -0.006 0.000 1.877 226 A HA -0.239 4.084 4.320 0.004 0.000 0.216 226 A C 2.178 179.755 177.584 -0.011 0.000 1.186 226 A CA 1.803 53.832 52.037 -0.013 0.000 0.620 226 A CB -0.587 18.407 19.000 -0.010 0.000 0.822 226 A HN 0.119 nan 8.150 nan 0.000 0.443 227 Q N -0.005 119.792 119.800 -0.005 0.000 2.084 227 Q HA -0.143 4.200 4.340 0.004 0.000 0.202 227 Q C 2.163 178.160 176.000 -0.005 0.000 0.978 227 Q CA 2.087 57.888 55.803 -0.003 0.000 0.844 227 Q CB -0.392 28.347 28.738 0.001 0.000 0.898 227 Q HN 0.642 nan 8.270 nan 0.000 0.426 228 R N -0.556 119.942 120.500 -0.003 0.000 2.073 228 R HA -0.142 4.200 4.340 0.004 0.000 0.234 228 R C 2.193 178.482 176.300 -0.018 0.000 1.134 228 R CA 1.417 57.515 56.100 -0.004 0.000 0.952 228 R CB -0.482 29.822 30.300 0.006 0.000 0.850 228 R HN 0.408 nan 8.270 nan 0.000 0.433 229 L N 0.823 122.030 121.223 -0.028 0.000 1.990 229 L HA -0.255 4.087 4.340 0.004 0.000 0.213 229 L C 2.264 179.093 176.870 -0.069 0.000 1.072 229 L CA 1.913 56.719 54.840 -0.056 0.000 0.755 229 L CB -0.803 41.220 42.059 -0.060 0.000 0.889 229 L HN 0.282 nan 8.230 nan 0.000 0.432 230 C N -0.026 119.249 119.300 -0.043 0.000 2.429 230 C HA -0.121 4.341 4.460 0.004 0.000 0.277 230 C C 2.581 177.560 174.990 -0.017 0.000 1.262 230 C CA 0.935 59.937 59.018 -0.027 0.000 1.733 230 C CB -1.485 26.252 27.740 -0.005 0.000 2.010 230 C HN 0.648 nan 8.230 nan 0.000 0.483 231 N N 1.351 120.043 118.700 -0.014 0.000 2.120 231 N HA -0.089 4.654 4.740 0.004 0.000 0.188 231 N C 1.907 177.410 175.510 -0.013 0.000 1.024 231 N CA 1.751 54.797 53.050 -0.006 0.000 0.852 231 N CB -0.641 37.844 38.487 -0.003 0.000 1.003 231 N HN 0.541 nan 8.380 nan 0.000 0.424 232 A N 1.198 124.000 122.820 -0.030 0.000 1.883 232 A HA -0.068 4.255 4.320 0.004 0.000 0.217 232 A C 2.393 179.945 177.584 -0.053 0.000 1.186 232 A CA 1.073 53.086 52.037 -0.039 0.000 0.624 232 A CB -0.666 18.303 19.000 -0.052 0.000 0.822 232 A HN 0.209 nan 8.150 nan 0.000 0.444 233 L N -1.197 119.968 121.223 -0.097 0.000 2.127 233 L HA 0.002 4.344 4.340 0.004 0.000 0.203 233 L C 2.401 179.296 176.870 0.042 0.000 1.080 233 L CA 0.707 55.468 54.840 -0.130 0.000 0.768 233 L CB -0.342 41.453 42.059 -0.439 0.000 0.924 233 L HN 0.327 nan 8.230 nan 0.000 0.444 234 L N -0.912 120.341 121.223 0.049 0.000 2.249 234 L HA 0.022 4.364 4.340 0.004 0.000 0.207 234 L C 0.877 177.782 176.870 0.058 0.000 1.090 234 L CA 0.587 55.480 54.840 0.090 0.000 0.802 234 L CB 0.039 42.144 42.059 0.077 0.000 0.947 234 L HN 0.124 nan 8.230 nan 0.000 0.453 235 R N 0.572 121.092 120.500 0.034 0.000 2.681 235 R HA 0.252 4.594 4.340 0.004 0.000 0.277 235 R C -2.459 173.852 176.300 0.017 0.000 1.563 235 R CA -1.372 54.743 56.100 0.025 0.000 1.673 235 R CB 0.698 31.009 30.300 0.018 0.000 1.258 235 R HN -0.011 nan 8.270 nan 0.000 0.650 236 P HA 0.076 nan 4.420 nan 0.000 0.271 236 P C -0.428 176.880 177.300 0.013 0.000 1.216 236 P CA -0.168 62.941 63.100 0.014 0.000 0.776 236 P CB 0.905 32.617 31.700 0.021 0.000 0.881 237 R N 0.699 121.204 120.500 0.009 0.000 2.679 237 R HA 0.541 4.883 4.340 0.004 0.000 0.269 237 R C 0.790 177.095 176.300 0.009 0.000 1.076 237 R CA 0.129 56.234 56.100 0.008 0.000 1.160 237 R CB 0.309 30.612 30.300 0.005 0.000 1.054 237 R HN 0.569 nan 8.270 nan 0.000 0.507 238 T N 0.000 114.559 114.554 0.008 0.000 3.816 238 T HA 0.000 4.352 4.350 0.004 0.000 0.228 238 T CA 0.000 62.105 62.100 0.008 0.000 1.349 238 T CB 0.000 68.874 68.868 0.009 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658