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 1p13_1_A DATA FIRST_RESID 158 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CP 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 158 A HA 0.000 nan 4.320 nan 0.000 0.244 158 A C 0.000 177.414 177.584 -0.283 0.000 1.274 158 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 158 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 159 E N 1.276 121.208 120.200 -0.445 0.000 2.328 159 E HA 0.035 4.386 4.350 0.001 0.000 0.265 159 E C 0.720 176.913 176.600 -0.680 0.000 1.057 159 E CA 0.079 56.009 56.400 -0.783 0.000 0.916 159 E CB 1.033 29.808 29.700 -1.541 0.000 0.993 159 E HN 0.626 nan 8.360 nan 0.000 0.446 160 E N 4.565 124.483 120.200 -0.471 0.000 2.171 160 E HA -0.180 4.171 4.350 0.001 0.000 0.197 160 E C 1.109 177.630 176.600 -0.133 0.000 0.997 160 E CA 1.297 57.553 56.400 -0.239 0.000 0.810 160 E CB 0.074 29.728 29.700 -0.076 0.000 0.738 160 E HN 0.726 nan 8.360 nan 0.000 0.467 161 W N -0.573 120.747 121.300 0.033 0.000 3.256 161 W HA 0.080 4.740 4.660 0.001 0.000 0.269 161 W C -0.028 176.641 176.519 0.249 0.000 1.310 161 W CA -0.721 56.641 57.345 0.028 0.000 1.673 161 W CB -0.633 28.701 29.460 -0.211 0.000 1.115 161 W HN -0.067 nan 8.180 nan 0.000 0.686 162 Y N 1.483 121.762 120.300 -0.035 0.000 2.350 162 Y HA 0.266 4.816 4.550 0.000 0.000 0.340 162 Y C -0.420 175.537 175.900 0.095 0.000 1.006 162 Y CA -1.216 56.938 58.100 0.089 0.000 1.166 162 Y CB 0.348 38.640 38.460 -0.282 0.000 1.168 162 Y HN -0.160 nan 8.280 nan 0.000 0.502 163 F N 4.132 123.775 119.950 -0.512 0.000 2.735 163 F HA 0.349 4.877 4.527 0.001 0.000 0.304 163 F C 1.319 176.853 175.800 -0.443 0.000 1.119 163 F CA 0.054 57.844 58.000 -0.350 0.000 1.280 163 F CB 0.086 38.985 39.000 -0.169 0.000 0.994 163 F HN 0.862 nan 8.300 nan 0.000 0.520 164 G N 1.249 109.554 108.800 -0.826 0.000 2.614 164 G HA2 -0.384 3.576 3.960 0.001 0.000 0.303 164 G HA3 -0.384 3.576 3.960 0.001 0.000 0.303 164 G C 0.930 175.767 174.900 -0.104 0.000 1.270 164 G CA 0.205 45.077 45.100 -0.381 0.000 0.988 164 G HN 0.354 nan 8.290 nan 0.000 0.551 165 K N 0.295 120.700 120.400 0.008 0.000 2.665 165 K HA 0.319 4.639 4.320 0.001 0.000 0.214 165 K C 1.231 177.849 176.600 0.030 0.000 1.032 165 K CA -0.139 56.170 56.287 0.037 0.000 1.198 165 K CB -0.042 32.486 32.500 0.047 0.000 0.941 165 K HN 0.472 nan 8.250 nan 0.000 0.491 166 I N 2.505 123.097 120.570 0.036 0.000 2.845 166 I HA -0.127 4.044 4.170 0.001 0.000 0.296 166 I C 0.801 176.935 176.117 0.027 0.000 1.216 166 I CA 0.261 61.590 61.300 0.049 0.000 1.438 166 I CB 0.636 38.691 38.000 0.091 0.000 1.342 166 I HN 0.263 nan 8.210 nan 0.000 0.577 167 T N 4.345 118.909 114.554 0.017 0.000 2.813 167 T HA 0.148 4.498 4.350 0.001 0.000 0.297 167 T C 1.211 175.903 174.700 -0.013 0.000 1.036 167 T CA -0.302 61.797 62.100 -0.002 0.000 1.044 167 T CB 1.082 69.947 68.868 -0.006 0.000 0.993 167 T HN 0.820 nan 8.240 nan 0.000 0.535 168 R N 0.431 120.901 120.500 -0.049 0.000 2.083 168 R HA -0.143 4.198 4.340 0.001 0.000 0.237 168 R C 2.615 178.894 176.300 -0.035 0.000 1.137 168 R CA 1.669 57.709 56.100 -0.100 0.000 0.951 168 R CB -0.300 29.873 30.300 -0.212 0.000 0.851 168 R HN 0.820 nan 8.270 nan 0.000 0.434 169 R N 0.196 120.678 120.500 -0.030 0.000 2.081 169 R HA -0.109 4.231 4.340 0.001 0.000 0.235 169 R C 1.958 178.262 176.300 0.007 0.000 1.131 169 R CA 1.626 57.722 56.100 -0.007 0.000 0.960 169 R CB -0.000 30.293 30.300 -0.011 0.000 0.856 169 R HN 0.257 nan 8.270 nan 0.000 0.436 170 E N 0.138 120.341 120.200 0.005 0.000 2.150 170 E HA -0.131 4.219 4.350 0.001 0.000 0.193 170 E C 1.966 178.565 176.600 -0.002 0.000 0.985 170 E CA 1.450 57.855 56.400 0.008 0.000 0.814 170 E CB -0.019 29.692 29.700 0.017 0.000 0.752 170 E HN 0.446 nan 8.360 nan 0.000 0.466 171 S N 0.872 116.572 115.700 0.000 0.000 2.383 171 S HA -0.127 4.344 4.470 0.001 0.000 0.227 171 S C 1.810 176.407 174.600 -0.005 0.000 1.026 171 S CA 0.894 59.077 58.200 -0.028 0.000 0.981 171 S CB -0.190 63.018 63.200 0.013 0.000 0.818 171 S HN 0.215 nan 8.310 nan 0.000 0.472 172 E N 1.257 121.488 120.200 0.053 0.000 2.106 172 E HA -0.073 4.277 4.350 0.001 0.000 0.192 172 E C 2.485 179.088 176.600 0.004 0.000 0.984 172 E CA 0.870 57.296 56.400 0.042 0.000 0.806 172 E CB -0.178 29.570 29.700 0.081 0.000 0.750 172 E HN 0.571 nan 8.360 nan 0.000 0.458 173 R N 0.309 120.811 120.500 0.004 0.000 2.096 173 R HA -0.143 4.197 4.340 0.001 0.000 0.235 173 R C 2.298 178.591 176.300 -0.012 0.000 1.127 173 R CA 0.798 56.897 56.100 -0.001 0.000 0.968 173 R CB -0.236 30.066 30.300 0.003 0.000 0.861 173 R HN 0.082 nan 8.270 nan 0.000 0.440 174 L N 0.547 121.752 121.223 -0.030 0.000 2.027 174 L HA -0.092 4.249 4.340 0.001 0.000 0.206 174 L C 2.036 178.870 176.870 -0.060 0.000 1.074 174 L CA 1.602 56.412 54.840 -0.050 0.000 0.745 174 L CB -0.349 41.647 42.059 -0.104 0.000 0.898 174 L HN 0.131 nan 8.230 nan 0.000 0.433 175 L N -1.786 119.394 121.223 -0.072 0.000 2.313 175 L HA -0.128 4.213 4.340 0.001 0.000 0.214 175 L C 1.875 178.726 176.870 -0.032 0.000 1.119 175 L CA -0.021 54.780 54.840 -0.065 0.000 0.809 175 L CB -0.341 41.670 42.059 -0.080 0.000 0.933 175 L HN 0.192 nan 8.230 nan 0.000 0.449 176 L N -0.171 121.040 121.223 -0.020 0.000 2.552 176 L HA -0.007 4.334 4.340 0.001 0.000 0.227 176 L C 0.889 177.764 176.870 0.007 0.000 1.146 176 L CA 0.636 55.475 54.840 -0.002 0.000 0.858 176 L CB -1.566 40.494 42.059 0.000 0.000 0.969 176 L HN 0.263 nan 8.230 nan 0.000 0.451 177 N N 0.416 119.116 118.700 -0.001 0.000 2.411 177 N HA -0.057 4.683 4.740 0.001 0.000 0.261 177 N C -1.577 173.938 175.510 0.008 0.000 1.248 177 N CA -0.706 52.346 53.050 0.003 0.000 0.885 177 N CB 1.030 39.516 38.487 -0.001 0.000 1.062 177 N HN -0.058 nan 8.380 nan 0.000 0.471 178 P HA -0.171 nan 4.420 nan 0.000 0.223 178 P C 0.009 177.305 177.300 -0.007 0.000 1.144 178 P CA 1.110 64.218 63.100 0.014 0.000 0.783 178 P CB 0.054 31.765 31.700 0.017 0.000 0.771 179 E N -1.945 118.251 120.200 -0.007 0.000 2.489 179 E HA 0.013 4.363 4.350 0.001 0.000 0.193 179 E C 0.148 176.739 176.600 -0.016 0.000 1.057 179 E CA -0.101 56.291 56.400 -0.014 0.000 0.866 179 E CB -0.530 29.165 29.700 -0.008 0.000 0.916 179 E HN 0.178 nan 8.360 nan 0.000 0.500 180 N N 3.619 122.311 118.700 -0.012 0.000 2.458 180 N HA 0.150 4.890 4.740 0.001 0.000 0.270 180 N C -2.111 173.383 175.510 -0.026 0.000 1.102 180 N CA -1.485 51.557 53.050 -0.013 0.000 0.967 180 N CB 0.818 39.299 38.487 -0.011 0.000 1.078 180 N HN 0.162 nan 8.380 nan 0.000 0.471 181 P HA 0.131 nan 4.420 nan 0.000 0.274 181 P C -0.054 177.192 177.300 -0.091 0.000 1.256 181 P CA -0.488 62.571 63.100 -0.067 0.000 0.795 181 P CB 1.197 32.864 31.700 -0.055 0.000 1.038 182 R N 0.071 120.465 120.500 -0.177 0.000 2.538 182 R HA 0.236 4.577 4.340 0.001 0.000 0.282 182 R C 1.146 177.266 176.300 -0.301 0.000 1.009 182 R CA 1.531 57.478 56.100 -0.255 0.000 1.063 182 R CB -0.880 29.166 30.300 -0.424 0.000 0.945 182 R HN 0.882 nan 8.270 nan 0.000 0.414 183 G N 2.452 111.189 108.800 -0.105 0.000 2.176 183 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 183 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 183 G C 0.088 175.082 174.900 0.157 0.000 0.986 183 G CA 0.119 45.241 45.100 0.037 0.000 0.643 183 G HN 0.647 nan 8.290 nan 0.000 0.522 184 T N 1.287 115.908 114.554 0.112 0.000 2.930 184 T HA 0.557 4.908 4.350 0.001 0.000 0.306 184 T C -0.077 174.744 174.700 0.200 0.000 1.045 184 T CA 1.109 63.293 62.100 0.140 0.000 1.134 184 T CB 0.718 69.605 68.868 0.030 0.000 0.961 184 T HN 1.220 nan 8.240 nan 0.000 0.545 185 F N 1.606 121.543 119.950 -0.021 0.000 2.711 185 F HA 0.805 5.332 4.527 0.001 0.000 0.313 185 F C -2.093 173.692 175.800 -0.025 0.000 1.141 185 F CA -1.920 56.058 58.000 -0.037 0.000 0.941 185 F CB 0.910 39.890 39.000 -0.032 0.000 1.349 185 F HN 0.502 nan 8.300 nan 0.000 0.464 186 L N -0.179 121.003 121.223 -0.069 0.000 2.568 186 L HA 0.923 5.264 4.340 0.001 0.000 0.257 186 L C -1.894 175.096 176.870 0.200 0.000 1.024 186 L CA -1.177 53.598 54.840 -0.109 0.000 0.854 186 L CB 1.595 43.344 42.059 -0.517 0.000 1.460 186 L HN 0.616 nan 8.230 nan 0.000 0.409 187 V N 1.336 121.458 119.914 0.347 0.000 2.513 187 V HA 0.832 4.952 4.120 0.001 0.000 0.299 187 V C -0.164 176.067 176.094 0.228 0.000 1.035 187 V CA -0.410 62.110 62.300 0.366 0.000 0.889 187 V CB 1.631 33.786 31.823 0.553 0.000 0.988 187 V HN 1.010 nan 8.190 nan 0.000 0.440 188 R N 2.740 123.371 120.500 0.218 0.000 2.888 188 R HA 0.812 5.153 4.340 0.001 0.000 0.264 188 R C -1.028 175.456 176.300 0.307 0.000 1.045 188 R CA -0.925 55.249 56.100 0.124 0.000 0.962 188 R CB 2.590 32.941 30.300 0.085 0.000 1.210 188 R HN 0.633 nan 8.270 nan 0.000 0.479 189 E N 0.823 121.168 120.200 0.242 0.000 2.244 189 E HA 0.203 4.553 4.350 0.001 0.000 0.266 189 E C -0.942 175.724 176.600 0.110 0.000 0.914 189 E CA -0.838 55.724 56.400 0.270 0.000 0.794 189 E CB 2.223 32.134 29.700 0.351 0.000 1.210 189 E HN 0.591 nan 8.360 nan 0.000 0.414 190 S N 1.631 117.357 115.700 0.043 0.000 2.563 190 S HA -0.098 4.373 4.470 0.001 0.000 0.284 190 S C 1.036 175.648 174.600 0.021 0.000 1.331 190 S CA 0.589 58.797 58.200 0.013 0.000 1.047 190 S CB 1.009 64.196 63.200 -0.023 0.000 0.859 190 S HN 0.745 nan 8.310 nan 0.000 0.514 191 E N 1.933 122.141 120.200 0.015 0.000 2.106 191 E HA -0.124 4.227 4.350 0.001 0.000 0.192 191 E C 1.802 178.411 176.600 0.014 0.000 0.984 191 E CA 1.633 58.044 56.400 0.018 0.000 0.806 191 E CB -0.278 29.429 29.700 0.011 0.000 0.750 191 E HN 0.892 nan 8.360 nan 0.000 0.458 192 T N -2.116 112.440 114.554 0.003 0.000 2.983 192 T HA 0.042 4.393 4.350 0.001 0.000 0.250 192 T C 0.926 175.622 174.700 -0.006 0.000 1.037 192 T CA 0.578 62.677 62.100 -0.000 0.000 1.142 192 T CB -0.099 68.766 68.868 -0.005 0.000 0.876 192 T HN -0.078 nan 8.240 nan 0.000 0.455 193 T N 3.320 117.862 114.554 -0.020 0.000 2.794 193 T HA 0.341 4.692 4.350 0.001 0.000 0.304 193 T C -0.211 174.453 174.700 -0.061 0.000 0.973 193 T CA -0.544 61.533 62.100 -0.038 0.000 0.972 193 T CB 0.920 69.758 68.868 -0.051 0.000 0.952 193 T HN 0.399 nan 8.240 nan 0.000 0.509 194 K N 2.104 122.481 120.400 -0.038 0.000 2.436 194 K HA 0.282 4.602 4.320 0.001 0.000 0.275 194 K C 1.392 177.920 176.600 -0.120 0.000 0.999 194 K CA 0.999 57.264 56.287 -0.036 0.000 0.980 194 K CB -0.091 32.417 32.500 0.014 0.000 0.919 194 K HN 0.782 nan 8.250 nan 0.000 0.484 195 G N 1.763 110.407 108.800 -0.260 0.000 2.199 195 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 195 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 195 G C -0.007 174.448 174.900 -0.742 0.000 0.982 195 G CA 0.181 45.023 45.100 -0.430 0.000 0.632 195 G HN 0.910 nan 8.290 nan 0.000 0.529 196 A N 0.323 122.802 122.820 -0.568 0.000 2.279 196 A HA 0.764 5.085 4.320 0.001 0.000 0.306 196 A C -0.362 177.016 177.584 -0.344 0.000 1.300 196 A CA -0.345 51.489 52.037 -0.339 0.000 0.925 196 A CB 0.217 19.126 19.000 -0.151 0.000 1.152 196 A HN 0.596 nan 8.150 nan 0.000 0.544 197 Y N 0.160 120.567 120.300 0.177 0.000 2.528 197 Y HA 0.628 5.178 4.550 0.001 0.000 0.335 197 Y C 0.428 176.424 175.900 0.160 0.000 1.093 197 Y CA -1.197 57.026 58.100 0.206 0.000 1.134 197 Y CB 1.676 40.309 38.460 0.288 0.000 1.253 197 Y HN 0.592 nan 8.280 nan 0.000 0.478 198 C N 2.110 121.618 119.300 0.347 0.000 2.626 198 C HA 0.617 5.077 4.460 0.001 0.000 0.310 198 C C -0.869 174.276 174.990 0.257 0.000 1.191 198 C CA -0.904 58.263 59.018 0.249 0.000 1.517 198 C CB 1.414 29.266 27.740 0.186 0.000 2.102 198 C HN 0.704 nan 8.230 nan 0.000 0.479 199 L N 2.906 124.272 121.223 0.239 0.000 2.280 199 L HA 0.619 4.959 4.340 0.001 0.000 0.287 199 L C -0.192 176.824 176.870 0.243 0.000 1.023 199 L CA 0.674 55.645 54.840 0.220 0.000 0.819 199 L CB 1.156 43.287 42.059 0.120 0.000 1.212 199 L HN 0.695 nan 8.230 nan 0.000 0.420 200 S N 4.131 119.947 115.700 0.193 0.000 2.437 200 S HA 0.821 5.292 4.470 0.001 0.000 0.305 200 S C -0.791 173.841 174.600 0.052 0.000 1.109 200 S CA -0.563 57.678 58.200 0.068 0.000 1.099 200 S CB 1.506 64.762 63.200 0.092 0.000 1.004 200 S HN 0.460 nan 8.310 nan 0.000 0.475 201 V N 2.535 122.441 119.914 -0.013 0.000 2.789 201 V HA 0.590 4.710 4.120 0.001 0.000 0.311 201 V C 0.060 176.148 176.094 -0.011 0.000 1.073 201 V CA -1.060 61.276 62.300 0.059 0.000 0.921 201 V CB 2.128 34.024 31.823 0.122 0.000 1.009 201 V HN 0.906 nan 8.190 nan 0.000 0.426 202 S N 1.902 117.610 115.700 0.013 0.000 2.586 202 S HA 0.735 5.205 4.470 0.001 0.000 0.274 202 S C -0.769 173.842 174.600 0.018 0.000 1.281 202 S CA -0.267 57.931 58.200 -0.004 0.000 1.035 202 S CB 1.733 64.933 63.200 0.000 0.000 0.962 202 S HN 0.869 nan 8.310 nan 0.000 0.512 203 D N -0.111 120.306 120.400 0.028 0.000 2.626 203 D HA 0.657 5.297 4.640 0.001 0.000 0.278 203 D C -1.862 174.510 176.300 0.120 0.000 1.211 203 D CA -0.612 53.425 54.000 0.061 0.000 0.903 203 D CB 1.702 42.535 40.800 0.055 0.000 1.408 203 D HN 0.544 nan 8.370 nan 0.000 0.454 204 F N 1.109 121.043 119.950 -0.026 0.000 2.608 204 F HA 0.515 5.042 4.527 0.000 0.000 0.309 204 F C -1.793 174.005 175.800 -0.003 0.000 1.103 204 F CA -0.466 57.523 58.000 -0.020 0.000 0.954 204 F CB 1.591 40.572 39.000 -0.032 0.000 1.267 204 F HN 0.404 nan 8.300 nan 0.000 0.444 205 D N 1.715 121.790 120.400 -0.543 0.000 2.639 205 D HA 0.198 4.838 4.640 0.001 0.000 0.271 205 D C -0.925 175.114 176.300 -0.435 0.000 1.254 205 D CA -0.787 53.090 54.000 -0.204 0.000 0.810 205 D CB 0.647 41.406 40.800 -0.069 0.000 1.351 205 D HN 0.356 nan 8.370 nan 0.000 0.427 206 N N -0.383 118.244 118.700 -0.122 0.000 2.449 206 N HA 0.211 4.951 4.740 0.001 0.000 0.191 206 N C 0.802 176.240 175.510 -0.119 0.000 1.161 206 N CA 0.476 53.461 53.050 -0.109 0.000 0.863 206 N CB 0.122 38.628 38.487 0.032 0.000 0.980 206 N HN 0.466 nan 8.380 nan 0.000 0.458 207 A N 1.296 124.033 122.820 -0.138 0.000 1.919 207 A HA 0.143 4.464 4.320 0.001 0.000 0.211 207 A C 1.900 179.404 177.584 -0.135 0.000 1.310 207 A CA 0.431 52.407 52.037 -0.101 0.000 0.651 207 A CB 0.047 19.006 19.000 -0.069 0.000 0.996 207 A HN 0.190 nan 8.150 nan 0.000 0.479 208 K N -0.534 119.761 120.400 -0.175 0.000 2.361 208 K HA 0.305 4.625 4.320 0.001 0.000 0.196 208 K C 1.138 177.582 176.600 -0.261 0.000 1.039 208 K CA 0.428 56.610 56.287 -0.176 0.000 1.001 208 K CB -0.013 32.401 32.500 -0.143 0.000 0.795 208 K HN 0.655 nan 8.250 nan 0.000 0.495 209 G N 1.824 110.338 108.800 -0.477 0.000 2.569 209 G HA2 -0.281 3.680 3.960 0.001 0.000 0.259 209 G HA3 -0.281 3.680 3.960 0.001 0.000 0.259 209 G C -0.665 173.881 174.900 -0.589 0.000 1.263 209 G CA -0.725 43.962 45.100 -0.689 0.000 0.928 209 G HN 0.052 nan 8.290 nan 0.000 0.572 210 L N 2.453 123.553 121.223 -0.204 0.000 2.462 210 L HA 0.458 4.799 4.340 0.001 0.000 0.272 210 L C 0.890 177.731 176.870 -0.048 0.000 1.166 210 L CA 0.862 55.711 54.840 0.016 0.000 0.880 210 L CB -0.193 41.935 42.059 0.115 0.000 1.142 210 L HN 1.058 nan 8.230 nan 0.000 0.473 211 N N 1.810 120.486 118.700 -0.041 0.000 2.732 211 N HA 0.684 5.425 4.740 0.001 0.000 0.259 211 N C -1.678 173.796 175.510 -0.059 0.000 1.402 211 N CA -0.928 52.089 53.050 -0.055 0.000 0.829 211 N CB 1.718 40.159 38.487 -0.077 0.000 1.495 211 N HN 0.050 nan 8.380 nan 0.000 0.511 212 V N 0.187 120.045 119.914 -0.094 0.000 2.540 212 V HA 0.470 4.591 4.120 0.001 0.000 0.302 212 V C -0.542 175.370 176.094 -0.304 0.000 1.035 212 V CA -0.665 61.517 62.300 -0.197 0.000 0.873 212 V CB 1.404 33.087 31.823 -0.234 0.000 0.992 212 V HN 0.635 nan 8.190 nan 0.000 0.428 213 K N 3.845 124.050 120.400 -0.326 0.000 2.182 213 K HA 0.613 4.933 4.320 0.001 0.000 0.262 213 K C -0.982 175.293 176.600 -0.542 0.000 0.957 213 K CA -0.748 55.318 56.287 -0.368 0.000 0.842 213 K CB 1.258 33.625 32.500 -0.222 0.000 1.099 213 K HN 0.704 nan 8.250 nan 0.000 0.438 214 H N 2.493 121.353 119.070 -0.349 0.000 2.505 214 H HA 0.231 4.787 4.556 0.001 0.000 0.338 214 H C -1.091 173.987 175.328 -0.418 0.000 1.057 214 H CA -0.569 55.335 56.048 -0.239 0.000 1.202 214 H CB 0.981 30.670 29.762 -0.122 0.000 1.466 214 H HN 0.497 nan 8.280 nan 0.000 0.499 215 Y N 1.528 121.885 120.300 0.095 0.000 2.341 215 Y HA 0.204 4.754 4.550 0.000 0.000 0.338 215 Y C 0.636 176.568 175.900 0.054 0.000 0.965 215 Y CA -0.885 57.241 58.100 0.043 0.000 1.108 215 Y CB 1.508 39.954 38.460 -0.023 0.000 1.180 215 Y HN 0.286 nan 8.280 nan 0.000 0.458 216 K N 4.225 124.718 120.400 0.156 0.000 2.350 216 K HA 0.298 4.619 4.320 0.001 0.000 0.279 216 K C -0.520 176.137 176.600 0.094 0.000 1.027 216 K CA -0.058 56.292 56.287 0.104 0.000 0.969 216 K CB 0.958 33.484 32.500 0.043 0.000 0.954 216 K HN 0.669 nan 8.250 nan 0.000 0.474 217 I N 5.474 126.114 120.570 0.117 0.000 2.282 217 I HA 0.099 4.269 4.170 0.001 0.000 0.290 217 I C 0.575 176.690 176.117 -0.003 0.000 1.090 217 I CA -0.582 60.789 61.300 0.119 0.000 1.231 217 I CB 0.328 38.506 38.000 0.297 0.000 1.434 217 I HN 0.241 nan 8.210 nan 0.000 0.487 218 R N 5.356 125.677 120.500 -0.300 0.000 2.641 218 R HA 0.369 4.709 4.340 0.001 0.000 0.269 218 R C -0.185 175.837 176.300 -0.464 0.000 1.074 218 R CA -0.417 55.364 56.100 -0.530 0.000 1.133 218 R CB 0.734 30.342 30.300 -1.152 0.000 1.029 218 R HN 0.374 nan 8.270 nan 0.000 0.488 219 K N 2.478 122.704 120.400 -0.289 0.000 2.292 219 K HA 0.403 4.724 4.320 0.001 0.000 0.257 219 K C 0.002 176.568 176.600 -0.056 0.000 0.940 219 K CA -0.715 55.423 56.287 -0.250 0.000 0.811 219 K CB 1.884 34.212 32.500 -0.288 0.000 1.120 219 K HN 0.388 nan 8.250 nan 0.000 0.428 220 L N 2.318 123.557 121.223 0.026 0.000 2.418 220 L HA 0.117 4.457 4.340 0.001 0.000 0.265 220 L C 1.367 178.238 176.870 0.002 0.000 1.143 220 L CA -0.358 54.534 54.840 0.085 0.000 0.809 220 L CB 0.694 42.812 42.059 0.100 0.000 1.124 220 L HN 0.582 nan 8.230 nan 0.000 0.456 221 D N -0.061 120.346 120.400 0.012 0.000 2.144 221 D HA -0.136 4.505 4.640 0.001 0.000 0.199 221 D C 1.865 178.162 176.300 -0.006 0.000 0.984 221 D CA 1.618 55.615 54.000 -0.004 0.000 0.834 221 D CB 0.111 40.912 40.800 0.002 0.000 0.955 221 D HN 0.624 nan 8.370 nan 0.000 0.465 222 S N -0.081 115.621 115.700 0.002 0.000 2.660 222 S HA 0.283 4.753 4.470 0.001 0.000 0.228 222 S C 1.104 175.708 174.600 0.007 0.000 0.966 222 S CA 0.340 58.542 58.200 0.004 0.000 0.940 222 S CB -0.348 62.855 63.200 0.005 0.000 0.773 222 S HN 0.409 nan 8.310 nan 0.000 0.535 223 G N -0.833 107.961 108.800 -0.010 0.000 2.699 223 G HA2 0.449 4.410 3.960 0.001 0.000 0.686 223 G HA3 0.449 4.410 3.960 0.001 0.000 0.686 223 G C -0.008 174.887 174.900 -0.009 0.000 1.301 223 G CA -0.615 44.473 45.100 -0.020 0.000 0.816 223 G HN 2.053 nan 8.290 nan 0.000 0.595 224 G N -1.288 107.489 108.800 -0.039 0.000 2.539 224 G HA2 0.529 4.490 3.960 0.001 0.000 0.686 224 G HA3 0.529 4.490 3.960 0.001 0.000 0.686 224 G C -0.787 174.069 174.900 -0.074 0.000 1.258 224 G CA -0.050 45.115 45.100 0.110 0.000 0.846 224 G HN 1.694 nan 8.290 nan 0.000 0.647 225 F N 0.266 120.374 119.950 0.264 0.000 2.563 225 F HA 0.855 5.383 4.527 0.000 0.000 0.316 225 F C 0.238 176.296 175.800 0.431 0.000 1.076 225 F CA -0.647 57.513 58.000 0.268 0.000 0.921 225 F CB 2.539 41.679 39.000 0.233 0.000 1.209 225 F HN 0.871 nan 8.300 nan 0.000 0.462 226 Y N 0.165 120.691 120.300 0.377 0.000 2.604 226 Y HA 0.545 5.095 4.550 0.001 0.000 0.331 226 Y C -0.407 175.644 175.900 0.251 0.000 1.158 226 Y CA -1.552 56.760 58.100 0.352 0.000 1.056 226 Y CB 0.804 39.395 38.460 0.218 0.000 1.330 226 Y HN 0.532 nan 8.280 nan 0.000 0.457 227 I N -1.444 119.351 120.570 0.374 0.000 4.035 227 I HA 0.338 4.508 4.170 0.001 0.000 0.321 227 I C 0.265 176.559 176.117 0.294 0.000 1.289 227 I CA 0.337 61.741 61.300 0.174 0.000 1.236 227 I CB 1.232 39.173 38.000 -0.100 0.000 1.076 227 I HN 0.609 nan 8.210 nan 0.000 0.418 228 T N 0.447 115.258 114.554 0.427 0.000 2.921 228 T HA 0.264 4.615 4.350 0.001 0.000 0.297 228 T C 1.000 175.839 174.700 0.232 0.000 1.013 228 T CA 0.074 62.367 62.100 0.322 0.000 0.990 228 T CB 1.659 70.644 68.868 0.196 0.000 1.023 228 T HN 0.323 nan 8.240 nan 0.000 0.447 229 S N 4.553 120.253 115.700 -0.001 0.000 2.420 229 S HA -0.202 4.268 4.470 0.001 0.000 0.237 229 S C 1.808 176.205 174.600 -0.339 0.000 1.023 229 S CA 1.362 59.245 58.200 -0.529 0.000 0.991 229 S CB -0.508 62.464 63.200 -0.380 0.000 0.792 229 S HN 0.886 nan 8.310 nan 0.000 0.488 230 R N 0.949 121.364 120.500 -0.142 0.000 2.280 230 R HA 0.080 4.420 4.340 0.001 0.000 0.207 230 R C -0.277 175.933 176.300 -0.150 0.000 1.043 230 R CA 0.999 57.025 56.100 -0.124 0.000 1.006 230 R CB -0.642 29.622 30.300 -0.060 0.000 0.885 230 R HN 0.305 nan 8.270 nan 0.000 0.467 231 T N 1.835 116.308 114.554 -0.134 0.000 2.963 231 T HA 0.236 4.586 4.350 0.001 0.000 0.328 231 T C -1.064 173.442 174.700 -0.324 0.000 1.048 231 T CA -0.814 61.132 62.100 -0.256 0.000 1.033 231 T CB 1.571 70.372 68.868 -0.112 0.000 1.010 231 T HN 0.054 nan 8.240 nan 0.000 0.469 232 Q N 2.404 121.914 119.800 -0.484 0.000 2.230 232 Q HA 0.609 4.949 4.340 0.001 0.000 0.253 232 Q C -0.929 174.692 176.000 -0.633 0.000 0.919 232 Q CA -0.341 55.266 55.803 -0.327 0.000 0.908 232 Q CB 1.813 30.440 28.738 -0.185 0.000 1.245 232 Q HN 0.561 nan 8.270 nan 0.000 0.437 233 F N -0.512 119.515 119.950 0.128 0.000 2.577 233 F HA 0.186 4.714 4.527 0.000 0.000 0.318 233 F C 1.300 177.229 175.800 0.215 0.000 1.065 233 F CA -0.725 57.341 58.000 0.110 0.000 0.929 233 F CB 1.713 40.772 39.000 0.099 0.000 1.237 233 F HN 0.532 nan 8.300 nan 0.000 0.468 234 S N -0.602 115.293 115.700 0.325 0.000 2.527 234 S HA 0.188 4.659 4.470 0.001 0.000 0.222 234 S C 0.272 175.084 174.600 0.354 0.000 0.985 234 S CA 0.562 58.939 58.200 0.295 0.000 0.921 234 S CB -0.393 62.910 63.200 0.172 0.000 0.772 234 S HN 0.690 nan 8.310 nan 0.000 0.529 235 S N -0.885 114.947 115.700 0.220 0.000 2.615 235 S HA 0.539 5.010 4.470 0.001 0.000 0.269 235 S C 0.263 174.584 174.600 -0.466 0.000 1.161 235 S CA -0.894 57.209 58.200 -0.162 0.000 0.817 235 S CB 0.403 63.570 63.200 -0.055 0.000 1.131 235 S HN 0.100 nan 8.310 nan 0.000 0.467 236 L N 1.267 122.016 121.223 -0.790 0.000 2.046 236 L HA -0.158 4.183 4.340 0.001 0.000 0.208 236 L C 2.875 179.566 176.870 -0.298 0.000 1.077 236 L CA 1.603 56.100 54.840 -0.571 0.000 0.747 236 L CB -0.558 41.227 42.059 -0.458 0.000 0.896 236 L HN 0.780 nan 8.230 nan 0.000 0.432 237 Q N -0.308 119.429 119.800 -0.106 0.000 2.124 237 Q HA -0.283 4.058 4.340 0.001 0.000 0.202 237 Q C 1.920 177.872 176.000 -0.080 0.000 0.977 237 Q CA 1.491 57.305 55.803 0.018 0.000 0.850 237 Q CB -0.608 28.201 28.738 0.118 0.000 0.901 237 Q HN 0.585 nan 8.270 nan 0.000 0.429 238 Q N 0.535 120.291 119.800 -0.072 0.000 2.050 238 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 238 Q C 2.300 178.125 176.000 -0.290 0.000 0.980 238 Q CA 1.058 56.852 55.803 -0.015 0.000 0.840 238 Q CB -0.068 28.778 28.738 0.179 0.000 0.898 238 Q HN 0.425 nan 8.270 nan 0.000 0.424 239 L N -0.072 120.787 121.223 -0.605 0.000 2.017 239 L HA -0.196 4.145 4.340 0.001 0.000 0.208 239 L C 2.165 178.685 176.870 -0.582 0.000 1.073 239 L CA 1.113 55.222 54.840 -1.218 0.000 0.745 239 L CB -0.227 41.394 42.059 -0.731 0.000 0.894 239 L HN 0.056 nan 8.230 nan 0.000 0.432 240 V N 0.265 119.893 119.914 -0.477 0.000 2.407 240 V HA -0.280 3.841 4.120 0.001 0.000 0.248 240 V C 2.820 178.700 176.094 -0.358 0.000 1.055 240 V CA 1.628 63.615 62.300 -0.522 0.000 1.049 240 V CB -1.022 30.268 31.823 -0.888 0.000 0.662 240 V HN 0.622 nan 8.190 nan 0.000 0.455 241 A N -0.855 121.826 122.820 -0.232 0.000 1.902 241 A HA -0.280 4.040 4.320 0.001 0.000 0.217 241 A C 2.160 179.681 177.584 -0.106 0.000 1.181 241 A CA 2.167 54.137 52.037 -0.111 0.000 0.623 241 A CB -0.783 18.205 19.000 -0.020 0.000 0.818 241 A HN 0.638 nan 8.150 nan 0.000 0.443 242 Y N -0.892 119.253 120.300 -0.257 0.000 2.114 242 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 242 Y C 2.056 177.780 175.900 -0.294 0.000 1.143 242 Y CA 2.082 60.046 58.100 -0.227 0.000 1.135 242 Y CB -0.468 37.829 38.460 -0.272 0.000 0.980 242 Y HN 0.368 nan 8.280 nan 0.000 0.499 243 Y N -0.478 119.722 120.300 -0.168 0.000 2.571 243 Y HA -0.079 4.471 4.550 0.000 0.000 0.294 243 Y C 2.499 178.186 175.900 -0.354 0.000 1.141 243 Y CA 1.148 59.085 58.100 -0.272 0.000 1.308 243 Y CB -0.371 37.932 38.460 -0.262 0.000 1.002 243 Y HN 0.085 nan 8.280 nan 0.000 0.551 244 S N -0.592 114.954 115.700 -0.257 0.000 2.461 244 S HA -0.060 4.410 4.470 0.001 0.000 0.228 244 S C 1.727 176.169 174.600 -0.262 0.000 1.005 244 S CA 0.770 58.824 58.200 -0.242 0.000 0.942 244 S CB 0.018 63.105 63.200 -0.188 0.000 0.776 244 S HN 0.455 nan 8.310 nan 0.000 0.514 245 K N 0.107 120.264 120.400 -0.405 0.000 2.276 245 K HA 0.147 4.468 4.320 0.001 0.000 0.198 245 K C -0.113 175.919 176.600 -0.946 0.000 1.052 245 K CA 0.612 56.507 56.287 -0.655 0.000 0.984 245 K CB 0.290 32.313 32.500 -0.795 0.000 0.836 245 K HN 0.393 nan 8.250 nan 0.000 0.490 246 H N -1.522 117.298 119.070 -0.417 0.000 2.856 246 H HA 0.266 4.822 4.556 0.000 0.000 0.355 246 H C 0.198 175.378 175.328 -0.247 0.000 1.079 246 H CA -0.424 55.400 56.048 -0.374 0.000 1.240 246 H CB 2.121 31.559 29.762 -0.541 0.000 1.701 246 H HN -0.015 nan 8.280 nan 0.000 0.527 247 A N 1.952 124.746 122.820 -0.043 0.000 1.898 247 A HA -0.178 4.142 4.320 0.001 0.000 0.216 247 A C 0.987 178.660 177.584 0.148 0.000 1.181 247 A CA 1.507 53.557 52.037 0.021 0.000 0.620 247 A CB -0.437 18.538 19.000 -0.042 0.000 0.819 247 A HN 0.905 nan 8.150 nan 0.000 0.442 248 D N -2.818 117.644 120.400 0.104 0.000 2.702 248 D HA -0.111 4.530 4.640 0.001 0.000 0.233 248 D C 0.883 177.299 176.300 0.193 0.000 1.164 248 D CA 2.061 56.152 54.000 0.152 0.000 0.638 248 D CB -1.366 39.564 40.800 0.218 0.000 1.041 248 D HN 1.307 nan 8.370 nan 0.000 0.422 249 G N -1.991 106.881 108.800 0.119 0.000 2.541 249 G HA2 -0.227 3.733 3.960 0.001 0.000 0.201 249 G HA3 -0.227 3.733 3.960 0.001 0.000 0.201 249 G C 0.508 175.447 174.900 0.065 0.000 1.026 249 G CA -0.080 45.080 45.100 0.099 0.000 0.687 249 G HN 0.480 nan 8.290 nan 0.000 0.492 250 L N 1.023 122.267 121.223 0.035 0.000 2.479 250 L HA 0.185 4.525 4.340 0.001 0.000 0.270 250 L C 2.127 179.027 176.870 0.051 0.000 1.236 250 L CA -0.012 54.817 54.840 -0.019 0.000 0.823 250 L CB 0.498 42.495 42.059 -0.105 0.000 1.098 250 L HN 0.347 nan 8.230 nan 0.000 0.500 251 C N -1.014 118.339 119.300 0.088 0.000 2.468 251 C HA 0.029 4.490 4.460 0.001 0.000 0.277 251 C C 0.793 175.867 174.990 0.140 0.000 1.400 251 C CA 0.132 59.215 59.018 0.107 0.000 1.770 251 C CB -1.382 26.430 27.740 0.119 0.000 1.905 251 C HN 0.748 nan 8.230 nan 0.000 0.519 252 H N -0.823 118.260 119.070 0.021 0.000 3.079 252 H HA 0.417 4.973 4.556 0.000 0.000 0.356 252 H C -0.228 175.088 175.328 -0.020 0.000 1.221 252 H CA -0.719 55.335 56.048 0.009 0.000 1.185 252 H CB 0.910 30.685 29.762 0.022 0.000 1.882 252 H HN 0.222 nan 8.280 nan 0.000 0.543 253 R N 3.622 123.993 120.500 -0.215 0.000 2.738 253 R HA 0.286 4.627 4.340 0.001 0.000 0.268 253 R C -0.621 175.731 176.300 0.086 0.000 1.062 253 R CA -0.601 55.449 56.100 -0.083 0.000 1.158 253 R CB 0.568 30.750 30.300 -0.196 0.000 1.046 253 R HN 0.355 nan 8.270 nan 0.000 0.493 254 L N 1.994 123.162 121.223 -0.092 0.000 2.456 254 L HA 0.092 4.432 4.340 0.001 0.000 0.272 254 L C 1.173 178.051 176.870 0.013 0.000 1.189 254 L CA 0.041 54.774 54.840 -0.178 0.000 0.846 254 L CB 0.988 42.581 42.059 -0.777 0.000 1.111 254 L HN 1.048 nan 8.230 nan 0.000 0.475 255 T N -0.945 113.716 114.554 0.178 0.000 2.995 255 T HA 0.182 4.532 4.350 0.001 0.000 0.170 255 T C 0.507 175.362 174.700 0.259 0.000 0.844 255 T CA -0.547 61.664 62.100 0.185 0.000 1.137 255 T CB -0.026 68.923 68.868 0.135 0.000 2.193 255 T HN 0.350 nan 8.240 nan 0.000 0.384 256 N N 1.354 120.171 118.700 0.195 0.000 2.530 256 N HA 0.485 5.225 4.740 0.001 0.000 0.273 256 N C -0.632 174.935 175.510 0.095 0.000 1.173 256 N CA -0.323 52.811 53.050 0.141 0.000 0.967 256 N CB 0.930 39.459 38.487 0.069 0.000 1.109 256 N HN 0.356 nan 8.380 nan 0.000 0.453 257 V N 1.585 121.515 119.914 0.026 0.000 2.715 257 V HA -0.040 4.080 4.120 0.001 0.000 0.299 257 V C 0.784 176.816 176.094 -0.103 0.000 1.054 257 V CA -0.748 61.442 62.300 -0.184 0.000 1.077 257 V CB 0.939 32.760 31.823 -0.004 0.000 0.972 257 V HN 0.766 nan 8.190 nan 0.000 0.484 258 C N 9.108 128.298 119.300 -0.183 0.000 2.633 258 C HA 0.244 4.705 4.460 0.001 0.000 0.415 258 C C -1.023 174.013 174.990 0.076 0.000 1.393 258 C CA -1.116 57.834 59.018 -0.113 0.000 1.700 258 C CB -0.550 26.977 27.740 -0.355 0.000 2.541 258 C HN 0.834 nan 8.230 nan 0.000 0.603 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.155 63.100 0.092 0.000 0.800 259 P CB 0.000 31.726 31.700 0.043 0.000 0.726