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 3mkz_1_N DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK 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 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P C 0.000 177.282 177.300 -0.030 0.000 1.155 157 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 157 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 158 T N -1.344 113.206 114.554 -0.007 0.000 10.909 158 T HA -0.348 4.003 4.350 0.000 0.000 0.342 158 T C 1.104 175.807 174.700 0.005 0.000 1.535 158 T CA 1.564 63.674 62.100 0.015 0.000 1.971 158 T CB -1.911 66.989 68.868 0.053 0.000 2.334 158 T HN 1.015 nan 8.240 nan 0.000 0.558 159 S N 2.075 117.786 115.700 0.019 0.000 2.953 159 S HA 0.249 4.719 4.470 0.000 0.000 0.348 159 S C 1.630 176.217 174.600 -0.023 0.000 1.215 159 S CA 0.718 58.911 58.200 -0.012 0.000 1.019 159 S CB -0.069 63.135 63.200 0.007 0.000 0.726 159 S HN 1.432 nan 8.310 nan 0.000 0.503 160 A N 5.917 128.721 122.820 -0.027 0.000 1.865 160 A HA -0.121 4.200 4.320 0.000 0.000 0.217 160 A C 1.828 179.406 177.584 -0.010 0.000 1.191 160 A CA 2.013 54.041 52.037 -0.015 0.000 0.623 160 A CB -1.357 17.634 19.000 -0.015 0.000 0.826 160 A HN 1.107 nan 8.150 nan 0.000 0.444 161 Y N 0.686 120.930 120.300 -0.093 0.000 2.139 161 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 161 Y C 2.378 178.241 175.900 -0.063 0.000 1.179 161 Y CA 2.508 60.564 58.100 -0.074 0.000 1.161 161 Y CB -0.344 38.062 38.460 -0.090 0.000 0.970 161 Y HN 0.578 nan 8.280 nan 0.000 0.511 162 E N -0.110 120.060 120.200 -0.050 0.000 2.051 162 E HA -0.257 4.093 4.350 0.000 0.000 0.192 162 E C 2.301 178.767 176.600 -0.223 0.000 0.991 162 E CA 1.442 57.772 56.400 -0.117 0.000 0.799 162 E CB -0.173 29.517 29.700 -0.017 0.000 0.748 162 E HN 0.494 nan 8.360 nan 0.000 0.449 163 R N -0.146 120.217 120.500 -0.229 0.000 2.120 163 R HA -0.089 4.251 4.340 0.000 0.000 0.234 163 R C 2.461 178.545 176.300 -0.360 0.000 1.123 163 R CA 0.991 56.854 56.100 -0.395 0.000 0.975 163 R CB -0.478 29.576 30.300 -0.410 0.000 0.866 163 R HN 0.294 nan 8.270 nan 0.000 0.446 164 G N 1.015 109.683 108.800 -0.220 0.000 2.514 164 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 164 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 164 G C 1.222 176.032 174.900 -0.149 0.000 1.198 164 G CA 0.694 45.715 45.100 -0.133 0.000 0.780 164 G HN 0.339 nan 8.290 nan 0.000 0.565 165 Q N -0.424 119.215 119.800 -0.269 0.000 2.170 165 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 165 Q C 2.790 178.722 176.000 -0.113 0.000 0.976 165 Q CA 0.768 56.460 55.803 -0.185 0.000 0.858 165 Q CB -0.109 28.501 28.738 -0.213 0.000 0.907 165 Q HN 0.338 nan 8.270 nan 0.000 0.433 166 R N -0.320 120.081 120.500 -0.165 0.000 2.066 166 R HA -0.113 4.227 4.340 0.000 0.000 0.232 166 R C 1.977 178.237 176.300 -0.068 0.000 1.131 166 R CA 1.404 57.412 56.100 -0.153 0.000 0.955 166 R CB -0.263 29.876 30.300 -0.268 0.000 0.851 166 R HN 0.417 nan 8.270 nan 0.000 0.432 167 Y N 0.022 120.303 120.300 -0.031 0.000 2.293 167 Y HA -0.198 4.353 4.550 0.000 0.000 0.291 167 Y C 2.473 178.377 175.900 0.006 0.000 1.137 167 Y CA 0.430 58.524 58.100 -0.010 0.000 1.202 167 Y CB -0.016 38.426 38.460 -0.030 0.000 0.990 167 Y HN 0.204 nan 8.280 nan 0.000 0.537 168 A N -0.883 122.020 122.820 0.137 0.000 1.873 168 A HA -0.199 4.121 4.320 0.000 0.000 0.215 168 A C 2.341 179.973 177.584 0.079 0.000 1.186 168 A CA 1.645 53.733 52.037 0.085 0.000 0.616 168 A CB -1.130 17.888 19.000 0.030 0.000 0.823 168 A HN 0.361 nan 8.150 nan 0.000 0.442 169 S N -0.306 115.427 115.700 0.055 0.000 2.369 169 S HA -0.259 4.212 4.470 0.000 0.000 0.225 169 S C 2.219 176.864 174.600 0.074 0.000 1.043 169 S CA 1.866 60.092 58.200 0.043 0.000 1.074 169 S CB -0.378 62.834 63.200 0.020 0.000 0.962 169 S HN 0.621 nan 8.310 nan 0.000 0.433 170 R N 0.402 120.979 120.500 0.128 0.000 2.096 170 R HA -0.028 4.312 4.340 0.000 0.000 0.235 170 R C 2.383 178.868 176.300 0.308 0.000 1.127 170 R CA 1.229 57.450 56.100 0.202 0.000 0.968 170 R CB -0.613 29.886 30.300 0.331 0.000 0.861 170 R HN 0.385 nan 8.270 nan 0.000 0.440 171 L N 1.679 123.058 121.223 0.260 0.000 1.976 171 L HA -0.245 4.095 4.340 0.000 0.000 0.209 171 L C 2.299 179.271 176.870 0.170 0.000 1.071 171 L CA 1.970 56.951 54.840 0.234 0.000 0.746 171 L CB -0.939 41.193 42.059 0.121 0.000 0.890 171 L HN 0.279 nan 8.230 nan 0.000 0.432 172 Q N 0.973 120.833 119.800 0.099 0.000 1.806 172 Q HA -0.191 4.150 4.340 0.000 0.000 0.277 172 Q C 0.669 176.687 176.000 0.031 0.000 0.993 172 Q CA 1.918 57.755 55.803 0.057 0.000 0.888 172 Q CB -0.373 28.387 28.738 0.037 0.000 0.941 172 Q HN 0.691 nan 8.270 nan 0.000 0.420 173 N N 0.734 119.438 118.700 0.007 0.000 2.971 173 N HA -0.032 4.708 4.740 0.000 0.000 0.294 173 N C -0.253 175.205 175.510 -0.088 0.000 1.210 173 N CA 0.740 53.772 53.050 -0.030 0.000 1.157 173 N CB 1.009 39.481 38.487 -0.025 0.000 1.450 173 N HN 0.618 nan 8.380 nan 0.000 0.527 174 E N -0.063 120.050 120.200 -0.145 0.000 1.249 174 E HA 0.003 4.353 4.350 0.000 0.000 0.209 174 E C -0.741 175.484 176.600 -0.626 0.000 1.023 174 E CA -0.170 55.993 56.400 -0.395 0.000 0.992 174 E CB -0.307 29.105 29.700 -0.480 0.000 4.746 174 E HN 0.270 nan 8.360 nan 0.000 0.661 175 F N 0.784 120.737 119.950 0.004 0.000 2.815 175 F HA 0.546 5.073 4.527 0.000 0.000 0.323 175 F C 0.859 176.658 175.800 -0.002 0.000 1.151 175 F CA 0.183 58.183 58.000 -0.000 0.000 1.191 175 F CB 1.814 40.813 39.000 -0.002 0.000 1.069 175 F HN 0.187 nan 8.300 nan 0.000 0.514 176 A N 0.098 122.980 122.820 0.103 0.000 2.869 176 A HA -0.114 4.206 4.320 0.000 0.000 0.272 176 A C 1.840 179.468 177.584 0.074 0.000 1.332 176 A CA 1.411 53.490 52.037 0.070 0.000 0.939 176 A CB -2.014 17.021 19.000 0.058 0.000 1.018 176 A HN 1.614 nan 8.150 nan 0.000 0.696 177 G N -1.726 107.134 108.800 0.100 0.000 2.132 177 G HA2 -0.146 3.814 3.960 0.000 0.000 0.228 177 G HA3 -0.146 3.814 3.960 0.000 0.000 0.228 177 G C -0.220 174.709 174.900 0.048 0.000 1.000 177 G CA 0.852 45.992 45.100 0.066 0.000 0.693 177 G HN 2.020 nan 8.290 nan 0.000 0.515 178 N N 0.708 119.449 118.700 0.068 0.000 2.767 178 N HA 0.490 5.230 4.740 0.000 0.000 0.238 178 N C 1.709 177.190 175.510 -0.047 0.000 1.083 178 N CA -0.438 52.625 53.050 0.021 0.000 0.964 178 N CB -0.017 38.496 38.487 0.044 0.000 1.252 178 N HN 0.275 nan 8.380 nan 0.000 0.512 179 I N 0.859 121.389 120.570 -0.065 0.000 2.087 179 I HA -0.397 3.773 4.170 0.000 0.000 0.240 179 I C 1.913 177.922 176.117 -0.180 0.000 1.054 179 I CA 1.230 62.456 61.300 -0.124 0.000 1.311 179 I CB -0.431 37.510 38.000 -0.097 0.000 1.024 179 I HN 0.459 nan 8.210 nan 0.000 0.402 180 S N 0.732 116.353 115.700 -0.132 0.000 2.413 180 S HA -0.295 4.176 4.470 0.000 0.000 0.237 180 S C 2.089 176.575 174.600 -0.191 0.000 1.044 180 S CA 1.483 59.602 58.200 -0.135 0.000 1.024 180 S CB -0.582 62.567 63.200 -0.084 0.000 0.829 180 S HN 0.614 nan 8.310 nan 0.000 0.475 181 A N 1.507 124.179 122.820 -0.246 0.000 1.832 181 A HA 0.093 4.414 4.320 0.000 0.000 0.214 181 A C 2.098 179.223 177.584 -0.766 0.000 1.204 181 A CA 1.225 53.030 52.037 -0.387 0.000 0.606 181 A CB -0.938 17.894 19.000 -0.280 0.000 0.849 181 A HN 0.440 nan 8.150 nan 0.000 0.445 182 L N -0.597 119.950 121.223 -1.127 0.000 2.079 182 L HA -0.199 4.141 4.340 0.000 0.000 0.210 182 L C 2.789 179.357 176.870 -0.502 0.000 1.081 182 L CA 1.539 55.731 54.840 -1.080 0.000 0.752 182 L CB -0.405 41.284 42.059 -0.618 0.000 0.896 182 L HN 0.443 nan 8.230 nan 0.000 0.433 183 A N -0.556 122.025 122.820 -0.399 0.000 1.883 183 A HA -0.306 4.014 4.320 0.000 0.000 0.217 183 A C 2.038 179.497 177.584 -0.208 0.000 1.186 183 A CA 2.156 54.024 52.037 -0.281 0.000 0.624 183 A CB -0.774 18.090 19.000 -0.227 0.000 0.822 183 A HN 0.535 nan 8.150 nan 0.000 0.444 184 D N -0.655 119.623 120.400 -0.204 0.000 2.317 184 D HA 0.131 4.771 4.640 0.000 0.000 0.211 184 D C 1.995 178.235 176.300 -0.100 0.000 0.966 184 D CA 0.938 54.862 54.000 -0.127 0.000 0.876 184 D CB -0.029 40.713 40.800 -0.098 0.000 0.927 184 D HN 0.355 nan 8.370 nan 0.000 0.519 185 A N 0.435 123.163 122.820 -0.153 0.000 1.898 185 A HA -0.078 4.242 4.320 0.000 0.000 0.216 185 A C 1.117 178.704 177.584 0.004 0.000 1.181 185 A CA 0.862 52.872 52.037 -0.044 0.000 0.620 185 A CB -0.015 18.960 19.000 -0.042 0.000 0.819 185 A HN 0.170 nan 8.150 nan 0.000 0.442 186 E N 1.247 121.434 120.200 -0.022 0.000 2.751 186 E HA 0.107 4.457 4.350 0.000 0.000 0.219 186 E C -1.011 175.585 176.600 -0.008 0.000 1.060 186 E CA -0.574 55.842 56.400 0.027 0.000 0.893 186 E CB 0.062 29.826 29.700 0.107 0.000 1.300 186 E HN 0.340 nan 8.360 nan 0.000 0.433 187 N N 3.082 121.774 118.700 -0.012 0.000 1.888 187 N HA -0.158 4.582 4.740 0.000 0.000 0.277 187 N C -0.753 174.744 175.510 -0.022 0.000 1.346 187 N CA 1.207 54.244 53.050 -0.022 0.000 1.019 187 N CB -0.087 38.395 38.487 -0.008 0.000 1.426 187 N HN 0.548 nan 8.380 nan 0.000 0.472 188 I N 0.938 121.478 120.570 -0.051 0.000 2.785 188 I HA 0.018 4.188 4.170 0.000 0.000 0.293 188 I C -0.363 175.700 176.117 -0.090 0.000 1.446 188 I CA -0.553 60.715 61.300 -0.053 0.000 1.028 188 I CB 1.745 39.724 38.000 -0.035 0.000 1.349 188 I HN 0.091 nan 8.210 nan 0.000 0.438 189 S N 5.298 120.955 115.700 -0.071 0.000 2.563 189 S HA 0.141 4.611 4.470 0.000 0.000 0.284 189 S C 1.242 175.773 174.600 -0.115 0.000 1.331 189 S CA -0.209 57.944 58.200 -0.079 0.000 1.047 189 S CB 0.901 64.069 63.200 -0.054 0.000 0.859 189 S HN 0.605 nan 8.310 nan 0.000 0.514 190 R N 2.068 122.499 120.500 -0.113 0.000 2.083 190 R HA -0.158 4.182 4.340 0.000 0.000 0.237 190 R C 2.336 178.566 176.300 -0.117 0.000 1.137 190 R CA 1.601 57.621 56.100 -0.132 0.000 0.951 190 R CB -0.287 29.951 30.300 -0.103 0.000 0.851 190 R HN 0.623 nan 8.270 nan 0.000 0.434 191 K N 0.677 121.030 120.400 -0.079 0.000 2.113 191 K HA -0.191 4.130 4.320 0.000 0.000 0.208 191 K C 1.965 178.530 176.600 -0.059 0.000 1.047 191 K CA 1.314 57.566 56.287 -0.057 0.000 0.928 191 K CB 0.011 32.488 32.500 -0.038 0.000 0.716 191 K HN 0.025 nan 8.250 nan 0.000 0.446 192 I N 1.855 122.383 120.570 -0.071 0.000 2.076 192 I HA -0.309 3.862 4.170 0.000 0.000 0.237 192 I C 2.360 178.427 176.117 -0.084 0.000 1.059 192 I CA 1.442 62.711 61.300 -0.052 0.000 1.317 192 I CB -1.083 36.891 38.000 -0.044 0.000 1.037 192 I HN 0.251 nan 8.210 nan 0.000 0.398 193 I N 0.192 120.617 120.570 -0.241 0.000 2.185 193 I HA -0.360 3.810 4.170 0.000 0.000 0.246 193 I C 2.536 178.565 176.117 -0.147 0.000 1.088 193 I CA 1.673 62.735 61.300 -0.396 0.000 1.347 193 I CB -0.963 36.675 38.000 -0.604 0.000 1.041 193 I HN 0.289 nan 8.210 nan 0.000 0.415 194 T N 0.586 115.077 114.554 -0.106 0.000 2.622 194 T HA -0.184 4.166 4.350 0.000 0.000 0.266 194 T C 2.050 176.744 174.700 -0.010 0.000 1.047 194 T CA 1.448 63.519 62.100 -0.049 0.000 1.159 194 T CB -0.169 68.674 68.868 -0.042 0.000 0.863 194 T HN 0.292 nan 8.240 nan 0.000 0.422 195 R N 0.039 120.536 120.500 -0.005 0.000 2.122 195 R HA -0.144 4.197 4.340 0.000 0.000 0.236 195 R C 2.798 179.121 176.300 0.039 0.000 1.129 195 R CA 1.967 58.077 56.100 0.017 0.000 0.925 195 R CB -1.153 29.156 30.300 0.016 0.000 0.850 195 R HN 0.423 nan 8.270 nan 0.000 0.431 196 C N 0.731 120.075 119.300 0.073 0.000 2.398 196 C HA -0.126 4.335 4.460 0.000 0.000 0.276 196 C C 2.749 177.776 174.990 0.061 0.000 1.222 196 C CA 0.338 59.414 59.018 0.096 0.000 1.746 196 C CB -0.962 26.911 27.740 0.222 0.000 2.039 196 C HN 0.444 nan 8.230 nan 0.000 0.470 197 I N 1.621 122.242 120.570 0.086 0.000 2.151 197 I HA -0.207 3.963 4.170 0.000 0.000 0.243 197 I C 2.227 178.354 176.117 0.017 0.000 1.080 197 I CA 1.753 63.079 61.300 0.042 0.000 1.339 197 I CB -1.380 36.646 38.000 0.043 0.000 1.039 197 I HN 0.478 nan 8.210 nan 0.000 0.409 198 N N 0.496 119.213 118.700 0.028 0.000 2.205 198 N HA -0.137 4.603 4.740 0.000 0.000 0.186 198 N C 1.770 177.312 175.510 0.052 0.000 1.015 198 N CA 1.648 54.720 53.050 0.037 0.000 0.862 198 N CB -0.234 38.275 38.487 0.037 0.000 0.986 198 N HN 0.391 nan 8.380 nan 0.000 0.429 199 T N 0.963 115.548 114.554 0.051 0.000 2.777 199 T HA -0.011 4.339 4.350 0.000 0.000 0.266 199 T C 2.011 176.798 174.700 0.146 0.000 1.040 199 T CA 1.135 63.290 62.100 0.092 0.000 1.141 199 T CB -0.218 68.698 68.868 0.079 0.000 0.868 199 T HN 0.313 nan 8.240 nan 0.000 0.444 200 A N 2.049 124.862 122.820 -0.011 0.000 1.908 200 A HA -0.163 4.158 4.320 0.000 0.000 0.218 200 A C 2.115 179.729 177.584 0.049 0.000 1.181 200 A CA 1.597 53.526 52.037 -0.180 0.000 0.627 200 A CB -0.504 18.330 19.000 -0.277 0.000 0.818 200 A HN 0.480 nan 8.150 nan 0.000 0.445 201 K N -0.573 119.857 120.400 0.050 0.000 2.519 201 K HA 0.050 4.371 4.320 0.000 0.000 0.196 201 K C -0.147 176.511 176.600 0.097 0.000 1.041 201 K CA 0.061 56.389 56.287 0.067 0.000 0.954 201 K CB -0.458 32.073 32.500 0.051 0.000 0.774 201 K HN 0.440 nan 8.250 nan 0.000 0.480 202 L N 2.035 123.342 121.223 0.141 0.000 2.397 202 L HA 0.137 4.477 4.340 0.000 0.000 0.271 202 L C -2.132 174.805 176.870 0.110 0.000 1.148 202 L CA -2.248 52.660 54.840 0.112 0.000 0.825 202 L CB 0.313 42.439 42.059 0.112 0.000 1.117 202 L HN -0.218 nan 8.230 nan 0.000 0.456 203 P HA -0.067 nan 4.420 nan 0.000 0.260 203 P C -0.019 177.295 177.300 0.023 0.000 1.172 203 P CA 0.130 63.249 63.100 0.032 0.000 0.760 203 P CB 0.365 32.062 31.700 -0.006 0.000 0.773 204 K N 1.794 122.212 120.400 0.030 0.000 2.280 204 K HA -0.146 4.174 4.320 0.000 0.000 0.202 204 K C 1.471 178.057 176.600 -0.024 0.000 1.047 204 K CA 1.755 58.020 56.287 -0.037 0.000 0.942 204 K CB -0.553 31.950 32.500 0.005 0.000 0.739 204 K HN 0.373 nan 8.250 nan 0.000 0.457 205 S N 0.630 116.344 115.700 0.022 0.000 2.442 205 S HA -0.091 4.379 4.470 0.000 0.000 0.236 205 S C 1.907 176.595 174.600 0.146 0.000 1.007 205 S CA 1.021 59.273 58.200 0.087 0.000 0.965 205 S CB -0.453 62.795 63.200 0.081 0.000 0.773 205 S HN 0.187 nan 8.310 nan 0.000 0.504 206 V N 1.113 121.057 119.914 0.050 0.000 2.426 206 V HA 0.001 4.121 4.120 0.000 0.000 0.242 206 V C 2.575 178.735 176.094 0.110 0.000 1.036 206 V CA 0.990 63.317 62.300 0.045 0.000 1.044 206 V CB -0.797 31.035 31.823 0.016 0.000 0.688 206 V HN 0.410 nan 8.190 nan 0.000 0.462 207 V N 1.048 120.961 119.914 -0.001 0.000 2.332 207 V HA -0.243 3.877 4.120 0.000 0.000 0.248 207 V C 2.468 178.583 176.094 0.035 0.000 1.055 207 V CA 2.086 64.337 62.300 -0.082 0.000 1.038 207 V CB -1.115 30.366 31.823 -0.570 0.000 0.651 207 V HN 0.553 nan 8.190 nan 0.000 0.450 208 A N -0.789 122.039 122.820 0.014 0.000 2.261 208 A HA 0.111 4.431 4.320 0.000 0.000 0.208 208 A C 1.776 179.455 177.584 0.158 0.000 1.223 208 A CA 0.534 52.605 52.037 0.058 0.000 0.833 208 A CB -0.361 18.649 19.000 0.016 0.000 0.830 208 A HN 0.454 nan 8.150 nan 0.000 0.483 209 L N -2.044 119.267 121.223 0.148 0.000 2.585 209 L HA 0.487 4.828 4.340 0.000 0.000 0.226 209 L C -0.299 176.441 176.870 -0.217 0.000 1.113 209 L CA 0.405 55.232 54.840 -0.021 0.000 0.876 209 L CB -0.315 41.625 42.059 -0.199 0.000 1.072 209 L HN 0.194 nan 8.230 nan 0.000 0.468 210 F N -0.985 118.947 119.950 -0.030 0.000 2.432 210 F HA 0.302 4.829 4.527 0.000 0.000 0.329 210 F C 1.894 177.683 175.800 -0.019 0.000 1.076 210 F CA -0.167 57.813 58.000 -0.033 0.000 1.018 210 F CB 1.312 40.283 39.000 -0.048 0.000 1.201 210 F HN -0.196 nan 8.300 nan 0.000 0.489 211 S N -0.120 115.678 115.700 0.162 0.000 2.537 211 S HA -0.107 4.363 4.470 0.000 0.000 0.240 211 S C -0.337 174.390 174.600 0.211 0.000 0.981 211 S CA 1.064 59.336 58.200 0.121 0.000 0.948 211 S CB -0.923 62.331 63.200 0.090 0.000 0.759 211 S HN 0.723 nan 8.310 nan 0.000 0.531 212 H N -1.268 117.869 119.070 0.111 0.000 3.003 212 H HA 0.182 4.738 4.556 0.000 0.000 0.288 212 H C -2.880 172.474 175.328 0.044 0.000 1.152 212 H CA -0.962 55.122 56.048 0.060 0.000 1.625 212 H CB 0.311 30.097 29.762 0.041 0.000 2.121 212 H HN -0.245 nan 8.280 nan 0.000 0.483 213 P HA -0.144 nan 4.420 nan 0.000 0.218 213 P C 1.264 178.217 177.300 -0.578 0.000 1.146 213 P CA 2.104 64.962 63.100 -0.404 0.000 0.820 213 P CB -0.137 31.451 31.700 -0.185 0.000 0.778 214 G N 0.066 108.154 108.800 -1.186 0.000 2.534 214 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 214 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 214 G C 1.500 176.220 174.900 -0.300 0.000 1.128 214 G CA 0.130 44.888 45.100 -0.570 0.000 0.784 214 G HN 0.308 nan 8.290 nan 0.000 0.542 215 E N -0.790 119.230 120.200 -0.299 0.000 2.204 215 E HA -0.038 4.312 4.350 0.000 0.000 0.194 215 E C 0.493 176.898 176.600 -0.326 0.000 0.989 215 E CA -0.046 56.276 56.400 -0.131 0.000 0.824 215 E CB 0.030 29.784 29.700 0.091 0.000 0.756 215 E HN 0.330 nan 8.360 nan 0.000 0.477 216 L N 1.955 122.820 121.223 -0.596 0.000 2.295 216 L HA 0.080 4.420 4.340 0.000 0.000 0.288 216 L C 0.011 176.698 176.870 -0.306 0.000 1.079 216 L CA -0.228 54.199 54.840 -0.689 0.000 0.830 216 L CB 0.678 42.225 42.059 -0.853 0.000 1.200 216 L HN -0.157 nan 8.230 nan 0.000 0.438 217 S N 3.679 119.265 115.700 -0.190 0.000 2.601 217 S HA 0.559 5.029 4.470 0.000 0.000 0.271 217 S C 1.387 175.952 174.600 -0.057 0.000 1.305 217 S CA -0.226 57.919 58.200 -0.092 0.000 1.022 217 S CB 1.382 64.553 63.200 -0.048 0.000 0.940 217 S HN 0.873 nan 8.310 nan 0.000 0.525 218 A N 2.150 124.956 122.820 -0.025 0.000 1.883 218 A HA -0.130 4.191 4.320 0.000 0.000 0.217 218 A C 2.332 179.919 177.584 0.005 0.000 1.186 218 A CA 1.587 53.625 52.037 0.001 0.000 0.624 218 A CB -0.859 18.152 19.000 0.019 0.000 0.822 218 A HN 0.920 nan 8.150 nan 0.000 0.444 219 R N -0.004 120.497 120.500 0.002 0.000 2.091 219 R HA -0.149 4.191 4.340 0.000 0.000 0.238 219 R C 2.466 178.773 176.300 0.012 0.000 1.136 219 R CA 2.020 58.125 56.100 0.008 0.000 0.959 219 R CB -0.242 30.063 30.300 0.007 0.000 0.856 219 R HN 0.717 nan 8.270 nan 0.000 0.437 220 S N -1.344 114.359 115.700 0.005 0.000 2.470 220 S HA 0.033 4.503 4.470 0.000 0.000 0.225 220 S C 1.974 176.589 174.600 0.025 0.000 1.006 220 S CA 0.503 58.714 58.200 0.019 0.000 0.934 220 S CB 0.135 63.346 63.200 0.017 0.000 0.778 220 S HN 0.453 nan 8.310 nan 0.000 0.517 221 G N 2.505 111.308 108.800 0.004 0.000 2.434 221 G HA2 -0.230 3.731 3.960 0.000 0.000 0.214 221 G HA3 -0.230 3.731 3.960 0.000 0.000 0.214 221 G C 1.222 176.151 174.900 0.050 0.000 1.202 221 G CA 0.944 46.057 45.100 0.022 0.000 0.788 221 G HN 0.527 nan 8.290 nan 0.000 0.539 222 D N 1.338 121.761 120.400 0.039 0.000 2.190 222 D HA -0.126 4.515 4.640 0.000 0.000 0.200 222 D C 2.600 178.929 176.300 0.050 0.000 0.992 222 D CA 1.392 55.417 54.000 0.041 0.000 0.854 222 D CB -0.240 40.577 40.800 0.027 0.000 0.936 222 D HN 0.249 nan 8.370 nan 0.000 0.462 223 A N 0.235 123.085 122.820 0.050 0.000 1.897 223 A HA -0.071 4.250 4.320 0.000 0.000 0.215 223 A C 2.283 179.922 177.584 0.092 0.000 1.181 223 A CA 0.909 52.980 52.037 0.057 0.000 0.620 223 A CB -0.651 18.378 19.000 0.049 0.000 0.821 223 A HN 0.328 nan 8.150 nan 0.000 0.443 224 L N -0.543 120.749 121.223 0.115 0.000 1.973 224 L HA -0.190 4.151 4.340 0.000 0.000 0.208 224 L C 2.627 179.632 176.870 0.225 0.000 1.073 224 L CA 2.344 57.298 54.840 0.190 0.000 0.746 224 L CB -0.636 41.514 42.059 0.152 0.000 0.891 224 L HN 0.531 nan 8.230 nan 0.000 0.433 225 Q N 0.098 119.987 119.800 0.149 0.000 2.197 225 Q HA -0.328 4.012 4.340 0.000 0.000 0.211 225 Q C 2.170 178.261 176.000 0.151 0.000 0.993 225 Q CA 2.340 58.227 55.803 0.139 0.000 0.883 225 Q CB -0.136 28.658 28.738 0.093 0.000 0.916 225 Q HN 0.541 nan 8.270 nan 0.000 0.418 226 K N -0.509 119.961 120.400 0.116 0.000 2.062 226 K HA 0.024 4.345 4.320 0.000 0.000 0.205 226 K C 1.816 178.452 176.600 0.060 0.000 1.051 226 K CA 0.938 57.270 56.287 0.076 0.000 0.941 226 K CB -0.103 32.424 32.500 0.045 0.000 0.719 226 K HN 0.223 nan 8.250 nan 0.000 0.440 227 A N -0.266 122.598 122.820 0.073 0.000 2.258 227 A HA 0.000 4.321 4.320 0.000 0.000 0.206 227 A C 0.501 177.888 177.584 -0.327 0.000 1.222 227 A CA 0.812 52.797 52.037 -0.087 0.000 0.822 227 A CB -0.318 18.643 19.000 -0.065 0.000 0.804 227 A HN 0.285 nan 8.150 nan 0.000 0.483 228 F N -1.479 118.482 119.950 0.019 0.000 2.875 228 F HA 0.119 4.646 4.527 0.000 0.000 0.334 228 F C 0.400 176.212 175.800 0.020 0.000 1.228 228 F CA -0.422 57.590 58.000 0.020 0.000 1.094 228 F CB 0.181 39.196 39.000 0.025 0.000 1.239 228 F HN -0.115 nan 8.300 nan 0.000 0.509 229 T N 1.708 116.343 114.554 0.135 0.000 2.916 229 T HA 0.061 4.411 4.350 0.000 0.000 0.303 229 T C -0.029 174.718 174.700 0.080 0.000 1.025 229 T CA 0.229 62.388 62.100 0.098 0.000 1.142 229 T CB 0.226 69.128 68.868 0.057 0.000 0.947 229 T HN 0.222 nan 8.240 nan 0.000 0.544 230 D N 2.412 122.860 120.400 0.080 0.000 2.746 230 D HA -0.141 4.499 4.640 0.000 0.000 0.241 230 D C 0.394 176.743 176.300 0.080 0.000 1.140 230 D CA 0.799 54.838 54.000 0.064 0.000 0.707 230 D CB -0.684 40.139 40.800 0.038 0.000 1.034 230 D HN 0.735 nan 8.370 nan 0.000 0.423 231 K N -0.984 119.494 120.400 0.130 0.000 2.668 231 K HA -0.020 4.301 4.320 0.000 0.000 0.142 231 K C 1.159 177.899 176.600 0.233 0.000 1.271 231 K CA 0.005 56.399 56.287 0.179 0.000 1.123 231 K CB 0.302 32.922 32.500 0.200 0.000 1.100 231 K HN 0.074 nan 8.250 nan 0.000 0.438 232 E N 1.855 122.146 120.200 0.151 0.000 2.171 232 E HA -0.221 4.129 4.350 0.000 0.000 0.197 232 E C 0.863 177.488 176.600 0.042 0.000 0.997 232 E CA 1.223 57.672 56.400 0.083 0.000 0.810 232 E CB 0.305 30.039 29.700 0.057 0.000 0.738 232 E HN 0.217 nan 8.360 nan 0.000 0.467 233 E N 0.292 120.528 120.200 0.060 0.000 2.418 233 E HA -0.114 4.237 4.350 0.000 0.000 0.197 233 E C 1.904 178.532 176.600 0.047 0.000 1.026 233 E CA 0.257 56.682 56.400 0.042 0.000 0.862 233 E CB 0.074 29.799 29.700 0.042 0.000 0.799 233 E HN 0.418 nan 8.360 nan 0.000 0.518 234 L N -0.092 121.183 121.223 0.086 0.000 2.249 234 L HA 0.019 4.360 4.340 0.000 0.000 0.207 234 L C 2.173 179.060 176.870 0.027 0.000 1.090 234 L CA 0.236 55.146 54.840 0.116 0.000 0.802 234 L CB 0.066 42.281 42.059 0.260 0.000 0.947 234 L HN 0.116 nan 8.230 nan 0.000 0.453 235 L N -0.027 121.121 121.223 -0.124 0.000 1.961 235 L HA -0.266 4.074 4.340 0.000 0.000 0.210 235 L C 2.580 179.350 176.870 -0.167 0.000 1.072 235 L CA 1.638 56.264 54.840 -0.358 0.000 0.749 235 L CB -0.361 41.392 42.059 -0.510 0.000 0.889 235 L HN 0.156 nan 8.230 nan 0.000 0.432 236 K N -0.710 119.634 120.400 -0.093 0.000 2.077 236 K HA -0.282 4.038 4.320 0.000 0.000 0.213 236 K C 2.161 178.753 176.600 -0.014 0.000 1.051 236 K CA 1.606 57.873 56.287 -0.034 0.000 0.929 236 K CB -0.231 32.265 32.500 -0.008 0.000 0.715 236 K HN 0.311 nan 8.250 nan 0.000 0.451 237 Q N 0.628 120.422 119.800 -0.011 0.000 1.993 237 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 237 Q C 2.265 178.261 176.000 -0.006 0.000 0.984 237 Q CA 1.370 57.175 55.803 0.004 0.000 0.837 237 Q CB -0.317 28.431 28.738 0.016 0.000 0.902 237 Q HN 0.333 nan 8.270 nan 0.000 0.423 238 Q N -0.063 119.724 119.800 -0.022 0.000 2.112 238 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 238 Q C 1.930 177.891 176.000 -0.065 0.000 0.987 238 Q CA 1.750 57.534 55.803 -0.032 0.000 0.858 238 Q CB -0.306 28.417 28.738 -0.025 0.000 0.905 238 Q HN 0.381 nan 8.270 nan 0.000 0.420 239 A N -0.282 122.484 122.820 -0.089 0.000 1.898 239 A HA -0.137 4.183 4.320 0.000 0.000 0.216 239 A C 2.379 179.902 177.584 -0.102 0.000 1.181 239 A CA 1.721 53.681 52.037 -0.129 0.000 0.620 239 A CB -0.718 18.217 19.000 -0.109 0.000 0.819 239 A HN 0.357 nan 8.150 nan 0.000 0.442 240 S N 0.199 115.918 115.700 0.031 0.000 2.365 240 S HA -0.260 4.210 4.470 0.000 0.000 0.225 240 S C 1.833 176.488 174.600 0.091 0.000 1.039 240 S CA 2.071 60.350 58.200 0.132 0.000 1.033 240 S CB -0.667 62.583 63.200 0.082 0.000 0.887 240 S HN 0.793 nan 8.310 nan 0.000 0.447 241 N N 0.944 119.660 118.700 0.028 0.000 2.043 241 N HA -0.066 4.674 4.740 0.000 0.000 0.193 241 N C 1.785 177.311 175.510 0.028 0.000 1.037 241 N CA 1.477 54.541 53.050 0.023 0.000 0.851 241 N CB -0.383 38.101 38.487 -0.005 0.000 1.027 241 N HN 0.282 nan 8.380 nan 0.000 0.422 242 L N 0.626 121.833 121.223 -0.027 0.000 2.197 242 L HA -0.254 4.086 4.340 0.000 0.000 0.215 242 L C 2.196 179.106 176.870 0.067 0.000 1.095 242 L CA 1.081 55.935 54.840 0.023 0.000 0.764 242 L CB -0.500 41.519 42.059 -0.067 0.000 0.897 242 L HN 0.444 nan 8.230 nan 0.000 0.436 243 H N -0.229 118.884 119.070 0.072 0.000 2.363 243 H HA -0.106 4.450 4.556 0.000 0.000 0.301 243 H C 2.138 177.483 175.328 0.027 0.000 1.074 243 H CA 1.297 57.361 56.048 0.027 0.000 1.354 243 H CB 0.012 29.775 29.762 0.000 0.000 1.397 243 H HN 0.456 nan 8.280 nan 0.000 0.516 244 E N 0.869 121.162 120.200 0.155 0.000 2.038 244 E HA -0.196 4.154 4.350 0.000 0.000 0.195 244 E C 2.305 178.958 176.600 0.089 0.000 1.000 244 E CA 0.930 57.386 56.400 0.093 0.000 0.803 244 E CB -0.056 29.684 29.700 0.067 0.000 0.750 244 E HN 0.493 nan 8.360 nan 0.000 0.448 245 Q N 0.577 120.446 119.800 0.115 0.000 2.061 245 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 245 Q C 2.255 178.347 176.000 0.154 0.000 0.984 245 Q CA 1.796 57.688 55.803 0.149 0.000 0.846 245 Q CB -0.252 28.606 28.738 0.199 0.000 0.902 245 Q HN 0.286 nan 8.270 nan 0.000 0.421 246 K N 0.179 120.648 120.400 0.115 0.000 2.365 246 K HA -0.090 4.231 4.320 0.000 0.000 0.199 246 K C 1.827 178.400 176.600 -0.044 0.000 1.045 246 K CA 1.005 57.232 56.287 -0.100 0.000 0.962 246 K CB 0.076 32.344 32.500 -0.387 0.000 0.759 246 K HN -0.141 nan 8.250 nan 0.000 0.469 247 K N 1.694 122.104 120.400 0.016 0.000 2.007 247 K HA 0.062 4.382 4.320 0.000 0.000 0.206 247 K C 1.068 177.673 176.600 0.009 0.000 1.047 247 K CA 1.287 57.581 56.287 0.012 0.000 0.937 247 K CB -0.336 32.182 32.500 0.030 0.000 0.718 247 K HN 0.249 nan 8.250 nan 0.000 0.438 248 A N -0.108 122.727 122.820 0.024 0.000 3.033 248 A HA 0.467 4.787 4.320 0.000 0.000 0.250 248 A C 0.963 178.561 177.584 0.023 0.000 1.633 248 A CA 0.517 52.567 52.037 0.022 0.000 1.290 248 A CB -1.434 17.583 19.000 0.029 0.000 1.048 248 A HN 0.545 nan 8.150 nan 0.000 0.648 249 G N -0.660 108.145 108.800 0.009 0.000 5.045 249 G HA2 -0.290 3.671 3.960 0.000 0.000 0.229 249 G HA3 -0.290 3.671 3.960 0.000 0.000 0.229 249 G C 0.517 175.423 174.900 0.009 0.000 1.440 249 G CA -0.136 44.968 45.100 0.007 0.000 0.936 249 G HN 1.348 nan 8.290 nan 0.000 0.690 250 V N 1.913 121.859 119.914 0.053 0.000 3.035 250 V HA 0.048 4.169 4.120 0.000 0.000 0.279 250 V C 0.788 176.899 176.094 0.029 0.000 1.460 250 V CA 1.940 64.312 62.300 0.119 0.000 1.463 250 V CB -0.210 31.768 31.823 0.259 0.000 0.834 250 V HN 0.568 nan 8.190 nan 0.000 0.478 251 I N 6.865 127.457 120.570 0.037 0.000 2.563 251 I HA 0.384 4.554 4.170 0.000 0.000 0.276 251 I C -0.281 175.821 176.117 -0.024 0.000 1.074 251 I CA -0.305 60.921 61.300 -0.123 0.000 1.124 251 I CB 0.567 38.520 38.000 -0.079 0.000 1.225 251 I HN 0.537 nan 8.210 nan 0.000 0.482 252 F N 3.718 123.633 119.950 -0.058 0.000 2.403 252 F HA 0.700 5.227 4.527 0.000 0.000 0.326 252 F C 0.584 176.342 175.800 -0.070 0.000 1.081 252 F CA -1.048 56.914 58.000 -0.063 0.000 1.041 252 F CB 0.431 39.380 39.000 -0.085 0.000 1.234 252 F HN 0.306 nan 8.300 nan 0.000 0.503 253 E N 1.721 121.996 120.200 0.125 0.000 2.243 253 E HA 0.580 4.931 4.350 0.000 0.000 0.260 253 E C 0.799 177.460 176.600 0.100 0.000 0.985 253 E CA -0.354 56.085 56.400 0.065 0.000 0.858 253 E CB 1.166 30.907 29.700 0.069 0.000 1.210 253 E HN 0.792 nan 8.360 nan 0.000 0.411 254 A N 2.013 124.925 122.820 0.152 0.000 1.997 254 A HA -0.390 3.930 4.320 0.000 0.000 0.237 254 A C 1.605 179.363 177.584 0.289 0.000 1.807 254 A CA 2.857 55.089 52.037 0.325 0.000 0.863 254 A CB -1.568 17.596 19.000 0.273 0.000 0.821 254 A HN 0.807 nan 8.150 nan 0.000 0.500 255 D N -1.210 119.303 120.400 0.189 0.000 2.205 255 D HA -0.203 4.437 4.640 0.000 0.000 0.190 255 D C 1.898 178.268 176.300 0.117 0.000 1.002 255 D CA 1.745 55.831 54.000 0.144 0.000 0.848 255 D CB -0.634 40.222 40.800 0.094 0.000 0.975 255 D HN 0.683 nan 8.370 nan 0.000 0.449 256 E N -0.257 119.994 120.200 0.086 0.000 2.164 256 E HA -0.240 4.111 4.350 0.000 0.000 0.206 256 E C 2.108 178.709 176.600 0.002 0.000 1.032 256 E CA 1.302 57.724 56.400 0.036 0.000 0.832 256 E CB -0.019 29.708 29.700 0.044 0.000 0.742 256 E HN 0.067 nan 8.360 nan 0.000 0.460 257 V N 0.994 120.934 119.914 0.044 0.000 2.219 257 V HA -0.324 3.797 4.120 0.000 0.000 0.248 257 V C 2.292 178.402 176.094 0.027 0.000 1.053 257 V CA 2.275 64.557 62.300 -0.029 0.000 1.009 257 V CB -0.514 31.116 31.823 -0.321 0.000 0.636 257 V HN 0.359 nan 8.190 nan 0.000 0.445 258 I N -0.050 120.613 120.570 0.156 0.000 2.315 258 I HA -0.266 3.905 4.170 0.000 0.000 0.251 258 I C 2.424 178.600 176.117 0.099 0.000 1.125 258 I CA 1.822 63.224 61.300 0.170 0.000 1.392 258 I CB -0.898 37.218 38.000 0.193 0.000 1.065 258 I HN 0.359 nan 8.210 nan 0.000 0.424 259 T N 1.688 116.275 114.554 0.055 0.000 2.701 259 T HA -0.069 4.281 4.350 0.000 0.000 0.263 259 T C 1.962 176.664 174.700 0.003 0.000 1.040 259 T CA 1.279 63.394 62.100 0.025 0.000 1.147 259 T CB -0.402 68.467 68.868 0.001 0.000 0.865 259 T HN 0.270 nan 8.240 nan 0.000 0.426 260 L N 0.767 121.958 121.223 -0.053 0.000 2.043 260 L HA -0.104 4.236 4.340 0.000 0.000 0.212 260 L C 2.548 179.404 176.870 -0.024 0.000 1.075 260 L CA 0.911 55.692 54.840 -0.097 0.000 0.752 260 L CB -0.872 41.044 42.059 -0.240 0.000 0.891 260 L HN 0.216 nan 8.230 nan 0.000 0.432 261 L N -0.329 120.905 121.223 0.018 0.000 2.056 261 L HA -0.125 4.216 4.340 0.000 0.000 0.207 261 L C 2.486 179.517 176.870 0.269 0.000 1.078 261 L CA 1.952 56.843 54.840 0.085 0.000 0.749 261 L CB -1.435 40.661 42.059 0.061 0.000 0.901 261 L HN 0.311 nan 8.230 nan 0.000 0.433 262 T N -0.850 113.828 114.554 0.207 0.000 3.067 262 T HA -0.057 4.294 4.350 0.000 0.000 0.261 262 T C 2.044 176.787 174.700 0.073 0.000 1.110 262 T CA 0.951 63.157 62.100 0.177 0.000 1.113 262 T CB 0.058 68.992 68.868 0.109 0.000 0.917 262 T HN 0.493 nan 8.240 nan 0.000 0.499 263 S N 1.463 117.196 115.700 0.055 0.000 2.359 263 S HA -0.107 4.363 4.470 0.000 0.000 0.224 263 S C 2.142 176.751 174.600 0.016 0.000 1.035 263 S CA 1.086 59.296 58.200 0.016 0.000 1.018 263 S CB -1.059 62.136 63.200 -0.007 0.000 0.876 263 S HN 0.263 nan 8.310 nan 0.000 0.448 264 V N 1.469 121.414 119.914 0.051 0.000 2.490 264 V HA -0.052 4.068 4.120 0.000 0.000 0.250 264 V C 2.402 178.502 176.094 0.010 0.000 1.061 264 V CA 1.453 63.782 62.300 0.049 0.000 1.064 264 V CB -0.664 31.221 31.823 0.102 0.000 0.670 264 V HN 0.556 nan 8.190 nan 0.000 0.461 265 L N -0.255 120.947 121.223 -0.036 0.000 2.187 265 L HA -0.052 4.288 4.340 0.000 0.000 0.213 265 L C 1.419 178.220 176.870 -0.116 0.000 1.100 265 L CA 1.716 56.450 54.840 -0.176 0.000 0.765 265 L CB -0.789 41.043 42.059 -0.377 0.000 0.904 265 L HN 0.431 nan 8.230 nan 0.000 0.437 266 K N 0.000 120.359 120.400 -0.068 0.000 2.780 266 K HA 0.000 4.320 4.320 0.000 0.000 0.191 266 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 266 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543