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_B DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK T 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 0.000 177.332 177.300 0.053 0.000 1.155 157 P CA 0.000 63.125 63.100 0.041 0.000 0.800 157 P CB 0.000 31.732 31.700 0.053 0.000 0.726 158 T N 0.564 115.131 114.554 0.021 0.000 2.794 158 T HA 0.590 4.940 4.350 0.000 0.000 0.280 158 T C 0.327 175.015 174.700 -0.020 0.000 0.987 158 T CA -0.631 61.468 62.100 -0.000 0.000 0.993 158 T CB 0.984 69.832 68.868 -0.033 0.000 0.939 158 T HN 0.524 nan 8.240 nan 0.000 0.449 159 S N 2.089 117.768 115.700 -0.035 0.000 2.579 159 S HA 0.416 4.886 4.470 0.000 0.000 0.275 159 S C 1.755 176.322 174.600 -0.055 0.000 1.345 159 S CA -0.372 57.790 58.200 -0.062 0.000 1.031 159 S CB 0.723 63.855 63.200 -0.114 0.000 0.892 159 S HN 0.811 nan 8.310 nan 0.000 0.529 160 A N 1.628 124.419 122.820 -0.049 0.000 1.892 160 A HA -0.111 4.209 4.320 0.000 0.000 0.218 160 A C 1.924 179.484 177.584 -0.040 0.000 1.188 160 A CA 1.878 53.891 52.037 -0.039 0.000 0.631 160 A CB -1.581 17.402 19.000 -0.030 0.000 0.822 160 A HN 1.048 nan 8.150 nan 0.000 0.447 161 Y N 0.361 120.590 120.300 -0.118 0.000 2.128 161 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 161 Y C 2.466 178.310 175.900 -0.093 0.000 1.154 161 Y CA 2.545 60.586 58.100 -0.099 0.000 1.149 161 Y CB -0.264 38.128 38.460 -0.113 0.000 0.976 161 Y HN 0.492 nan 8.280 nan 0.000 0.505 162 E N -0.080 120.142 120.200 0.037 0.000 2.028 162 E HA -0.184 4.166 4.350 0.000 0.000 0.191 162 E C 2.369 178.874 176.600 -0.158 0.000 0.988 162 E CA 1.589 57.971 56.400 -0.030 0.000 0.799 162 E CB -0.224 29.473 29.700 -0.005 0.000 0.755 162 E HN 0.351 nan 8.360 nan 0.000 0.447 163 R N -0.457 119.924 120.500 -0.199 0.000 2.096 163 R HA -0.127 4.213 4.340 0.000 0.000 0.240 163 R C 2.508 178.529 176.300 -0.465 0.000 1.139 163 R CA 1.302 57.172 56.100 -0.383 0.000 0.952 163 R CB -0.825 29.253 30.300 -0.371 0.000 0.854 163 R HN 0.366 nan 8.270 nan 0.000 0.436 164 G N 0.689 109.329 108.800 -0.267 0.000 2.505 164 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 164 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 164 G C 1.249 176.054 174.900 -0.158 0.000 1.145 164 G CA 0.807 45.816 45.100 -0.152 0.000 0.761 164 G HN 0.388 nan 8.290 nan 0.000 0.571 165 Q N -0.702 118.952 119.800 -0.244 0.000 2.119 165 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 165 Q C 2.655 178.595 176.000 -0.100 0.000 0.972 165 Q CA 0.989 56.682 55.803 -0.183 0.000 0.847 165 Q CB -0.108 28.512 28.738 -0.196 0.000 0.903 165 Q HN 0.471 nan 8.270 nan 0.000 0.433 166 R N -0.284 120.133 120.500 -0.138 0.000 2.075 166 R HA -0.126 4.214 4.340 0.000 0.000 0.232 166 R C 1.871 178.187 176.300 0.026 0.000 1.126 166 R CA 1.193 57.239 56.100 -0.089 0.000 0.963 166 R CB -0.121 30.079 30.300 -0.167 0.000 0.858 166 R HN 0.361 nan 8.270 nan 0.000 0.435 167 Y N -0.090 120.203 120.300 -0.012 0.000 2.145 167 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 167 Y C 2.531 178.439 175.900 0.014 0.000 1.145 167 Y CA 0.486 58.589 58.100 0.005 0.000 1.148 167 Y CB -0.124 38.325 38.460 -0.019 0.000 0.981 167 Y HN 0.284 nan 8.280 nan 0.000 0.507 168 A N -0.584 122.329 122.820 0.154 0.000 1.877 168 A HA -0.256 4.064 4.320 0.000 0.000 0.216 168 A C 2.369 179.995 177.584 0.071 0.000 1.186 168 A CA 1.933 54.017 52.037 0.079 0.000 0.620 168 A CB -1.193 17.817 19.000 0.017 0.000 0.822 168 A HN 0.424 nan 8.150 nan 0.000 0.443 169 S N -0.552 115.180 115.700 0.053 0.000 2.359 169 S HA -0.258 4.212 4.470 0.000 0.000 0.222 169 S C 2.220 176.856 174.600 0.061 0.000 1.038 169 S CA 1.864 60.087 58.200 0.039 0.000 1.051 169 S CB -0.358 62.854 63.200 0.020 0.000 0.944 169 S HN 0.603 nan 8.310 nan 0.000 0.433 170 R N 0.223 120.789 120.500 0.111 0.000 2.073 170 R HA -0.003 4.337 4.340 0.000 0.000 0.234 170 R C 2.536 178.966 176.300 0.217 0.000 1.134 170 R CA 1.592 57.781 56.100 0.149 0.000 0.952 170 R CB -0.670 29.796 30.300 0.275 0.000 0.850 170 R HN 0.513 nan 8.270 nan 0.000 0.433 171 L N 0.789 122.162 121.223 0.250 0.000 2.013 171 L HA -0.282 4.058 4.340 0.000 0.000 0.212 171 L C 2.569 179.530 176.870 0.152 0.000 1.073 171 L CA 1.713 56.697 54.840 0.240 0.000 0.753 171 L CB -0.222 41.914 42.059 0.129 0.000 0.890 171 L HN 0.286 nan 8.230 nan 0.000 0.432 172 Q N -0.757 119.095 119.800 0.086 0.000 2.212 172 Q HA -0.122 4.218 4.340 0.000 0.000 0.199 172 Q C 1.693 177.699 176.000 0.011 0.000 0.950 172 Q CA 1.090 56.919 55.803 0.045 0.000 0.863 172 Q CB 0.145 28.902 28.738 0.031 0.000 0.944 172 Q HN 0.650 nan 8.270 nan 0.000 0.465 173 N N 0.875 119.570 118.700 -0.008 0.000 2.305 173 N HA -0.097 4.643 4.740 0.000 0.000 0.179 173 N C 1.073 176.508 175.510 -0.125 0.000 1.019 173 N CA 1.260 54.279 53.050 -0.052 0.000 0.869 173 N CB 0.162 38.622 38.487 -0.045 0.000 1.000 173 N HN 0.481 nan 8.380 nan 0.000 0.431 174 E N -1.233 118.824 120.200 -0.237 0.000 2.583 174 E HA 0.130 4.480 4.350 0.000 0.000 0.213 174 E C -0.132 175.970 176.600 -0.831 0.000 0.989 174 E CA -0.139 55.966 56.400 -0.492 0.000 0.991 174 E CB -0.025 29.320 29.700 -0.590 0.000 1.040 174 E HN 0.176 nan 8.360 nan 0.000 0.481 175 F N 0.631 120.581 119.950 0.000 0.000 2.825 175 F HA 0.452 4.979 4.527 0.000 0.000 0.322 175 F C 0.813 176.609 175.800 -0.007 0.000 1.127 175 F CA -0.166 57.831 58.000 -0.005 0.000 1.164 175 F CB 1.472 40.466 39.000 -0.009 0.000 1.101 175 F HN 0.101 nan 8.300 nan 0.000 0.529 176 A N 0.498 123.369 122.820 0.085 0.000 2.748 176 A HA -0.052 4.268 4.320 0.000 0.000 0.297 176 A C 1.854 179.480 177.584 0.070 0.000 1.508 176 A CA 1.318 53.391 52.037 0.060 0.000 0.799 176 A CB -1.967 17.062 19.000 0.048 0.000 1.011 176 A HN 1.538 nan 8.150 nan 0.000 0.500 177 G N -1.486 107.365 108.800 0.086 0.000 2.205 177 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 177 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 177 G C 0.117 175.046 174.900 0.049 0.000 0.980 177 G CA 0.797 45.932 45.100 0.058 0.000 0.632 177 G HN 1.807 nan 8.290 nan 0.000 0.533 178 N N 1.091 119.834 118.700 0.072 0.000 2.399 178 N HA 0.318 5.058 4.740 0.000 0.000 0.259 178 N C 1.680 177.176 175.510 -0.024 0.000 1.160 178 N CA -0.011 53.059 53.050 0.033 0.000 0.946 178 N CB 0.087 38.608 38.487 0.056 0.000 1.156 178 N HN 0.370 nan 8.380 nan 0.000 0.489 179 I N 1.655 122.192 120.570 -0.055 0.000 2.353 179 I HA -0.214 3.956 4.170 0.000 0.000 0.248 179 I C 1.952 177.967 176.117 -0.169 0.000 1.119 179 I CA 0.500 61.733 61.300 -0.112 0.000 1.417 179 I CB -0.098 37.846 38.000 -0.094 0.000 1.078 179 I HN 0.426 nan 8.210 nan 0.000 0.421 180 S N 1.154 116.777 115.700 -0.129 0.000 2.383 180 S HA -0.177 4.293 4.470 0.000 0.000 0.229 180 S C 2.301 176.779 174.600 -0.202 0.000 1.030 180 S CA 1.387 59.504 58.200 -0.138 0.000 1.002 180 S CB -0.354 62.794 63.200 -0.088 0.000 0.829 180 S HN 0.552 nan 8.310 nan 0.000 0.467 181 A N 1.740 124.427 122.820 -0.221 0.000 1.877 181 A HA 0.008 4.328 4.320 0.000 0.000 0.216 181 A C 2.094 179.174 177.584 -0.839 0.000 1.186 181 A CA 1.095 52.930 52.037 -0.336 0.000 0.620 181 A CB -0.695 18.239 19.000 -0.111 0.000 0.822 181 A HN 0.443 nan 8.150 nan 0.000 0.443 182 L N -0.481 120.183 121.223 -0.932 0.000 2.027 182 L HA -0.094 4.246 4.340 0.000 0.000 0.206 182 L C 2.634 179.134 176.870 -0.617 0.000 1.074 182 L CA 2.207 56.375 54.840 -1.121 0.000 0.745 182 L CB -1.067 40.686 42.059 -0.510 0.000 0.898 182 L HN 0.396 nan 8.230 nan 0.000 0.433 183 A N -0.729 121.835 122.820 -0.427 0.000 2.015 183 A HA -0.227 4.093 4.320 0.000 0.000 0.219 183 A C 2.037 179.475 177.584 -0.243 0.000 1.163 183 A CA 1.535 53.382 52.037 -0.316 0.000 0.646 183 A CB -0.561 18.288 19.000 -0.252 0.000 0.806 183 A HN 0.542 nan 8.150 nan 0.000 0.448 184 D N 0.100 120.344 120.400 -0.259 0.000 2.084 184 D HA -0.075 4.565 4.640 0.000 0.000 0.196 184 D C 2.282 178.493 176.300 -0.147 0.000 0.985 184 D CA 1.355 55.251 54.000 -0.175 0.000 0.826 184 D CB -0.067 40.637 40.800 -0.159 0.000 0.978 184 D HN 0.336 nan 8.370 nan 0.000 0.456 185 A N 1.585 124.276 122.820 -0.214 0.000 1.873 185 A HA -0.193 4.127 4.320 0.000 0.000 0.218 185 A C 1.967 179.528 177.584 -0.039 0.000 1.193 185 A CA 1.497 53.479 52.037 -0.092 0.000 0.629 185 A CB -0.519 18.429 19.000 -0.086 0.000 0.826 185 A HN 0.204 nan 8.150 nan 0.000 0.447 186 E N -0.824 119.331 120.200 -0.075 0.000 2.418 186 E HA -0.120 4.230 4.350 0.000 0.000 0.197 186 E C 0.184 176.772 176.600 -0.020 0.000 1.026 186 E CA 0.615 57.011 56.400 -0.006 0.000 0.862 186 E CB -0.460 29.231 29.700 -0.016 0.000 0.799 186 E HN 0.660 nan 8.360 nan 0.000 0.518 187 N N 0.051 118.717 118.700 -0.057 0.000 2.727 187 N HA -0.213 4.527 4.740 0.000 0.000 0.251 187 N C -1.183 174.303 175.510 -0.040 0.000 1.040 187 N CA 0.396 53.420 53.050 -0.044 0.000 0.712 187 N CB -0.930 37.548 38.487 -0.016 0.000 0.912 187 N HN 0.203 nan 8.380 nan 0.000 0.545 188 I N -0.872 119.655 120.570 -0.072 0.000 3.006 188 I HA 0.514 4.684 4.170 0.000 0.000 0.306 188 I C -0.024 176.033 176.117 -0.099 0.000 1.250 188 I CA -0.542 60.719 61.300 -0.066 0.000 0.996 188 I CB 1.871 39.839 38.000 -0.054 0.000 1.261 188 I HN 0.067 nan 8.210 nan 0.000 0.442 189 S N 3.876 119.530 115.700 -0.076 0.000 2.560 189 S HA 0.146 4.616 4.470 0.000 0.000 0.276 189 S C 1.218 175.746 174.600 -0.121 0.000 1.350 189 S CA -0.054 58.098 58.200 -0.081 0.000 1.024 189 S CB 0.411 63.578 63.200 -0.054 0.000 0.864 189 S HN 0.609 nan 8.310 nan 0.000 0.536 190 R N 1.243 121.675 120.500 -0.114 0.000 2.153 190 R HA 0.002 4.342 4.340 0.000 0.000 0.218 190 R C 2.128 178.360 176.300 -0.112 0.000 1.072 190 R CA 0.799 56.818 56.100 -0.135 0.000 0.990 190 R CB -0.091 30.145 30.300 -0.108 0.000 0.889 190 R HN 0.540 nan 8.270 nan 0.000 0.452 191 K N 0.854 121.208 120.400 -0.078 0.000 2.288 191 K HA -0.049 4.271 4.320 0.000 0.000 0.201 191 K C 1.646 178.218 176.600 -0.046 0.000 1.048 191 K CA 0.726 56.982 56.287 -0.052 0.000 0.956 191 K CB 0.256 32.736 32.500 -0.034 0.000 0.746 191 K HN 0.031 nan 8.250 nan 0.000 0.461 192 I N 1.392 121.924 120.570 -0.062 0.000 2.333 192 I HA -0.218 3.952 4.170 0.000 0.000 0.246 192 I C 2.103 178.193 176.117 -0.045 0.000 1.106 192 I CA 0.806 62.090 61.300 -0.025 0.000 1.411 192 I CB -0.828 37.166 38.000 -0.010 0.000 1.082 192 I HN 0.123 nan 8.210 nan 0.000 0.420 193 I N 1.054 121.483 120.570 -0.236 0.000 2.163 193 I HA -0.259 3.911 4.170 0.000 0.000 0.243 193 I C 2.603 178.675 176.117 -0.074 0.000 1.085 193 I CA 1.558 62.644 61.300 -0.357 0.000 1.347 193 I CB -1.948 35.781 38.000 -0.453 0.000 1.044 193 I HN 0.198 nan 8.210 nan 0.000 0.408 194 T N 1.247 115.757 114.554 -0.073 0.000 2.665 194 T HA -0.189 4.161 4.350 0.000 0.000 0.268 194 T C 2.056 176.758 174.700 0.005 0.000 1.035 194 T CA 1.464 63.547 62.100 -0.028 0.000 1.151 194 T CB -0.193 68.654 68.868 -0.035 0.000 0.862 194 T HN 0.336 nan 8.240 nan 0.000 0.438 195 R N -0.116 120.392 120.500 0.013 0.000 2.115 195 R HA 0.040 4.380 4.340 0.000 0.000 0.226 195 R C 2.741 179.065 176.300 0.039 0.000 1.100 195 R CA 0.945 57.059 56.100 0.024 0.000 0.980 195 R CB -0.694 29.619 30.300 0.022 0.000 0.875 195 R HN 0.383 nan 8.270 nan 0.000 0.445 196 C N 0.674 120.023 119.300 0.081 0.000 2.476 196 C HA 0.009 4.469 4.460 0.000 0.000 0.278 196 C C 2.623 177.640 174.990 0.045 0.000 1.274 196 C CA 0.382 59.458 59.018 0.096 0.000 1.713 196 C CB -0.625 27.267 27.740 0.253 0.000 2.039 196 C HN 0.403 nan 8.230 nan 0.000 0.484 197 I N 1.261 121.878 120.570 0.079 0.000 2.286 197 I HA -0.181 3.990 4.170 0.000 0.000 0.248 197 I C 2.124 178.234 176.117 -0.012 0.000 1.115 197 I CA 1.427 62.741 61.300 0.024 0.000 1.392 197 I CB -0.526 37.500 38.000 0.045 0.000 1.065 197 I HN 0.385 nan 8.210 nan 0.000 0.418 198 N N 0.298 119.002 118.700 0.007 0.000 2.120 198 N HA -0.150 4.590 4.740 0.000 0.000 0.188 198 N C 1.811 177.330 175.510 0.014 0.000 1.024 198 N CA 1.577 54.635 53.050 0.012 0.000 0.852 198 N CB -0.424 38.076 38.487 0.021 0.000 1.003 198 N HN 0.179 nan 8.380 nan 0.000 0.424 199 T N 0.062 114.621 114.554 0.009 0.000 2.788 199 T HA -0.069 4.281 4.350 0.000 0.000 0.268 199 T C 1.784 176.492 174.700 0.014 0.000 1.044 199 T CA 1.258 63.376 62.100 0.030 0.000 1.139 199 T CB -0.357 68.523 68.868 0.020 0.000 0.867 199 T HN 0.346 nan 8.240 nan 0.000 0.454 200 A N 1.404 124.135 122.820 -0.150 0.000 2.019 200 A HA -0.087 4.233 4.320 0.000 0.000 0.219 200 A C 2.162 179.615 177.584 -0.220 0.000 1.164 200 A CA 1.320 53.085 52.037 -0.454 0.000 0.644 200 A CB -0.351 18.403 19.000 -0.410 0.000 0.805 200 A HN 0.463 nan 8.150 nan 0.000 0.449 201 K N -0.482 119.887 120.400 -0.051 0.000 2.362 201 K HA 0.090 4.410 4.320 0.000 0.000 0.200 201 K C 0.035 176.686 176.600 0.084 0.000 1.046 201 K CA 0.022 56.318 56.287 0.015 0.000 0.952 201 K CB -0.346 32.166 32.500 0.021 0.000 0.753 201 K HN 0.446 nan 8.250 nan 0.000 0.466 202 L N 2.363 123.670 121.223 0.139 0.000 2.506 202 L HA 0.022 4.362 4.340 0.000 0.000 0.281 202 L C -2.142 174.838 176.870 0.185 0.000 1.228 202 L CA -1.769 53.160 54.840 0.148 0.000 0.850 202 L CB -0.183 41.971 42.059 0.159 0.000 1.110 202 L HN -0.177 nan 8.230 nan 0.000 0.496 203 P HA 0.007 nan 4.420 nan 0.000 0.265 203 P C 0.002 177.322 177.300 0.033 0.000 1.193 203 P CA -0.023 63.110 63.100 0.054 0.000 0.765 203 P CB 0.624 32.322 31.700 -0.004 0.000 0.823 204 K N 1.645 122.065 120.400 0.032 0.000 2.160 204 K HA -0.177 4.143 4.320 0.000 0.000 0.206 204 K C 1.847 178.419 176.600 -0.046 0.000 1.047 204 K CA 1.953 58.197 56.287 -0.071 0.000 0.930 204 K CB -0.397 32.093 32.500 -0.017 0.000 0.720 204 K HN 0.400 nan 8.250 nan 0.000 0.450 205 S N -0.042 115.670 115.700 0.021 0.000 2.359 205 S HA -0.194 4.276 4.470 0.000 0.000 0.223 205 S C 1.996 176.635 174.600 0.066 0.000 1.039 205 S CA 1.670 59.934 58.200 0.108 0.000 1.042 205 S CB -0.604 62.650 63.200 0.090 0.000 0.915 205 S HN 0.077 nan 8.310 nan 0.000 0.439 206 V N 2.259 122.166 119.914 -0.012 0.000 2.282 206 V HA -0.216 3.904 4.120 0.000 0.000 0.249 206 V C 2.456 178.611 176.094 0.101 0.000 1.057 206 V CA 1.936 64.228 62.300 -0.014 0.000 1.032 206 V CB -1.136 30.677 31.823 -0.015 0.000 0.645 206 V HN 0.420 nan 8.190 nan 0.000 0.447 207 V N 0.663 120.570 119.914 -0.012 0.000 2.255 207 V HA -0.292 3.828 4.120 0.000 0.000 0.247 207 V C 2.756 178.931 176.094 0.135 0.000 1.051 207 V CA 2.080 64.346 62.300 -0.056 0.000 1.018 207 V CB -1.731 29.767 31.823 -0.542 0.000 0.641 207 V HN 0.534 nan 8.190 nan 0.000 0.445 208 A N 0.368 123.219 122.820 0.052 0.000 1.958 208 A HA -0.244 4.076 4.320 0.000 0.000 0.221 208 A C 2.106 179.783 177.584 0.156 0.000 1.178 208 A CA 2.275 54.391 52.037 0.131 0.000 0.642 208 A CB -0.791 18.324 19.000 0.190 0.000 0.816 208 A HN 0.448 nan 8.150 nan 0.000 0.453 209 L N -1.540 119.677 121.223 -0.009 0.000 2.197 209 L HA -0.135 4.205 4.340 0.000 0.000 0.215 209 L C 0.420 177.152 176.870 -0.231 0.000 1.095 209 L CA 1.196 55.875 54.840 -0.268 0.000 0.764 209 L CB -1.129 40.589 42.059 -0.570 0.000 0.897 209 L HN 0.341 nan 8.230 nan 0.000 0.436 210 F N -1.157 118.779 119.950 -0.023 0.000 2.384 210 F HA 0.210 4.737 4.527 0.000 0.000 0.338 210 F C 1.911 177.740 175.800 0.050 0.000 1.103 210 F CA -0.136 57.872 58.000 0.013 0.000 1.157 210 F CB 0.420 39.408 39.000 -0.020 0.000 1.167 210 F HN -0.094 nan 8.300 nan 0.000 0.529 211 S N 0.424 116.275 115.700 0.251 0.000 2.378 211 S HA -0.290 4.180 4.470 0.000 0.000 0.229 211 S C 0.409 175.146 174.600 0.229 0.000 1.052 211 S CA 1.693 60.010 58.200 0.195 0.000 1.084 211 S CB -0.786 62.514 63.200 0.166 0.000 0.950 211 S HN 0.759 nan 8.310 nan 0.000 0.440 212 H N 2.648 121.790 119.070 0.121 0.000 2.637 212 H HA 0.418 4.974 4.556 0.000 0.000 0.363 212 H C -2.200 173.155 175.328 0.044 0.000 1.131 212 H CA -2.121 53.968 56.048 0.068 0.000 1.183 212 H CB 1.837 31.626 29.762 0.045 0.000 1.637 212 H HN -0.165 nan 8.280 nan 0.000 0.531 213 P HA -0.118 nan 4.420 nan 0.000 0.217 213 P C 1.148 178.166 177.300 -0.470 0.000 1.148 213 P CA 1.749 64.591 63.100 -0.430 0.000 0.828 213 P CB -0.073 31.416 31.700 -0.352 0.000 0.783 214 G N 0.013 108.398 108.800 -0.693 0.000 2.708 214 G HA2 -0.161 3.799 3.960 0.000 0.000 0.210 214 G HA3 -0.161 3.799 3.960 0.000 0.000 0.210 214 G C 1.507 176.345 174.900 -0.104 0.000 1.141 214 G CA 0.052 45.008 45.100 -0.241 0.000 0.788 214 G HN 0.252 nan 8.290 nan 0.000 0.531 215 E N -0.648 119.476 120.200 -0.126 0.000 2.152 215 E HA -0.015 4.335 4.350 0.000 0.000 0.192 215 E C 0.608 177.044 176.600 -0.273 0.000 0.983 215 E CA -0.033 56.331 56.400 -0.059 0.000 0.818 215 E CB 0.032 29.816 29.700 0.140 0.000 0.758 215 E HN 0.363 nan 8.360 nan 0.000 0.467 216 L N 2.360 123.201 121.223 -0.636 0.000 2.325 216 L HA 0.049 4.389 4.340 0.000 0.000 0.284 216 L C 0.101 176.790 176.870 -0.303 0.000 1.089 216 L CA -0.203 54.194 54.840 -0.738 0.000 0.836 216 L CB 0.654 42.115 42.059 -0.998 0.000 1.184 216 L HN -0.174 nan 8.230 nan 0.000 0.444 217 S N 4.008 119.606 115.700 -0.169 0.000 2.565 217 S HA 0.503 4.973 4.470 0.000 0.000 0.276 217 S C 1.413 175.979 174.600 -0.057 0.000 1.326 217 S CA -0.210 57.942 58.200 -0.079 0.000 1.045 217 S CB 1.297 64.477 63.200 -0.033 0.000 0.918 217 S HN 0.951 nan 8.310 nan 0.000 0.505 218 A N 3.584 126.385 122.820 -0.032 0.000 1.892 218 A HA -0.168 4.152 4.320 0.000 0.000 0.218 218 A C 2.356 179.941 177.584 0.001 0.000 1.188 218 A CA 1.798 53.829 52.037 -0.009 0.000 0.631 218 A CB -0.921 18.085 19.000 0.010 0.000 0.822 218 A HN 0.953 nan 8.150 nan 0.000 0.447 219 R N -0.189 120.313 120.500 0.003 0.000 2.096 219 R HA -0.166 4.174 4.340 0.000 0.000 0.240 219 R C 2.562 178.870 176.300 0.013 0.000 1.139 219 R CA 2.082 58.187 56.100 0.009 0.000 0.952 219 R CB -0.258 30.047 30.300 0.008 0.000 0.854 219 R HN 0.748 nan 8.270 nan 0.000 0.436 220 S N -1.435 114.271 115.700 0.010 0.000 2.446 220 S HA 0.028 4.498 4.470 0.000 0.000 0.225 220 S C 2.019 176.640 174.600 0.036 0.000 1.016 220 S CA 0.539 58.755 58.200 0.026 0.000 0.943 220 S CB 0.184 63.406 63.200 0.036 0.000 0.786 220 S HN 0.449 nan 8.310 nan 0.000 0.508 221 G N 2.309 111.116 108.800 0.013 0.000 2.402 221 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 221 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 221 G C 1.263 176.192 174.900 0.050 0.000 1.162 221 G CA 0.980 46.096 45.100 0.028 0.000 0.777 221 G HN 0.581 nan 8.290 nan 0.000 0.539 222 D N 1.394 121.815 120.400 0.036 0.000 2.117 222 D HA -0.086 4.554 4.640 0.000 0.000 0.197 222 D C 2.706 179.035 176.300 0.048 0.000 0.987 222 D CA 1.310 55.333 54.000 0.037 0.000 0.829 222 D CB -0.276 40.539 40.800 0.024 0.000 0.961 222 D HN 0.228 nan 8.370 nan 0.000 0.460 223 A N 0.742 123.590 122.820 0.046 0.000 1.883 223 A HA -0.167 4.153 4.320 0.000 0.000 0.217 223 A C 2.313 179.943 177.584 0.077 0.000 1.186 223 A CA 1.340 53.406 52.037 0.048 0.000 0.624 223 A CB -0.892 18.133 19.000 0.041 0.000 0.822 223 A HN 0.354 nan 8.150 nan 0.000 0.444 224 L N -0.496 120.794 121.223 0.112 0.000 1.961 224 L HA -0.216 4.124 4.340 0.000 0.000 0.210 224 L C 2.655 179.666 176.870 0.234 0.000 1.072 224 L CA 2.529 57.488 54.840 0.198 0.000 0.749 224 L CB -0.809 41.360 42.059 0.182 0.000 0.889 224 L HN 0.568 nan 8.230 nan 0.000 0.432 225 Q N 0.011 119.907 119.800 0.159 0.000 2.118 225 Q HA -0.323 4.017 4.340 0.000 0.000 0.211 225 Q C 2.249 178.332 176.000 0.138 0.000 0.998 225 Q CA 2.466 58.355 55.803 0.143 0.000 0.872 225 Q CB -0.166 28.626 28.738 0.089 0.000 0.925 225 Q HN 0.537 nan 8.270 nan 0.000 0.414 226 K N -0.318 120.138 120.400 0.094 0.000 2.026 226 K HA -0.092 4.228 4.320 0.000 0.000 0.208 226 K C 2.129 178.752 176.600 0.038 0.000 1.048 226 K CA 1.288 57.610 56.287 0.057 0.000 0.929 226 K CB -0.287 32.231 32.500 0.030 0.000 0.713 226 K HN 0.294 nan 8.250 nan 0.000 0.439 227 A N 0.255 123.087 122.820 0.019 0.000 2.024 227 A HA -0.132 4.188 4.320 0.000 0.000 0.220 227 A C 1.415 178.840 177.584 -0.265 0.000 1.164 227 A CA 1.315 53.275 52.037 -0.127 0.000 0.643 227 A CB -0.436 18.453 19.000 -0.184 0.000 0.806 227 A HN 0.274 nan 8.150 nan 0.000 0.451 228 F N -0.070 119.886 119.950 0.012 0.000 2.647 228 F HA 0.157 4.684 4.527 0.000 0.000 0.300 228 F C 0.670 176.478 175.800 0.013 0.000 1.106 228 F CA -0.122 57.886 58.000 0.012 0.000 1.313 228 F CB 0.115 39.124 39.000 0.015 0.000 1.007 228 F HN -0.146 nan 8.300 nan 0.000 0.536 229 T N 1.698 116.330 114.554 0.129 0.000 2.888 229 T HA -0.014 4.336 4.350 0.000 0.000 0.301 229 T C 0.093 174.834 174.700 0.069 0.000 1.001 229 T CA 0.244 62.398 62.100 0.090 0.000 1.147 229 T CB 0.122 69.021 68.868 0.052 0.000 0.931 229 T HN 0.237 nan 8.240 nan 0.000 0.541 230 D N 2.629 123.071 120.400 0.070 0.000 2.716 230 D HA -0.132 4.508 4.640 0.000 0.000 0.239 230 D C 0.359 176.701 176.300 0.070 0.000 1.125 230 D CA 0.836 54.869 54.000 0.055 0.000 0.681 230 D CB -0.570 40.250 40.800 0.032 0.000 1.070 230 D HN 0.713 nan 8.370 nan 0.000 0.432 231 K N -0.870 119.599 120.400 0.115 0.000 2.769 231 K HA -0.004 4.316 4.320 0.000 0.000 0.155 231 K C 1.003 177.721 176.600 0.197 0.000 1.162 231 K CA -0.305 56.078 56.287 0.160 0.000 1.149 231 K CB 0.659 33.280 32.500 0.202 0.000 0.871 231 K HN -0.139 nan 8.250 nan 0.000 0.440 232 E N 2.274 122.548 120.200 0.124 0.000 2.114 232 E HA -0.251 4.099 4.350 0.000 0.000 0.199 232 E C 1.668 178.293 176.600 0.042 0.000 1.008 232 E CA 1.912 58.357 56.400 0.075 0.000 0.810 232 E CB 0.192 29.923 29.700 0.052 0.000 0.739 232 E HN 0.285 nan 8.360 nan 0.000 0.456 233 E N 0.032 120.263 120.200 0.052 0.000 2.077 233 E HA -0.125 4.225 4.350 0.000 0.000 0.193 233 E C 2.115 178.736 176.600 0.036 0.000 0.989 233 E CA 1.066 57.487 56.400 0.035 0.000 0.800 233 E CB -0.486 29.236 29.700 0.037 0.000 0.746 233 E HN 0.388 nan 8.360 nan 0.000 0.452 234 L N 0.111 121.385 121.223 0.084 0.000 2.079 234 L HA -0.151 4.189 4.340 0.000 0.000 0.210 234 L C 2.416 179.310 176.870 0.041 0.000 1.081 234 L CA 1.044 55.952 54.840 0.113 0.000 0.752 234 L CB -0.226 41.966 42.059 0.222 0.000 0.896 234 L HN 0.329 nan 8.230 nan 0.000 0.433 235 L N -0.089 121.076 121.223 -0.096 0.000 2.056 235 L HA -0.280 4.060 4.340 0.000 0.000 0.207 235 L C 2.663 179.376 176.870 -0.262 0.000 1.078 235 L CA 1.622 56.144 54.840 -0.531 0.000 0.749 235 L CB -0.368 41.211 42.059 -0.800 0.000 0.901 235 L HN 0.340 nan 8.230 nan 0.000 0.433 236 K N -0.265 120.056 120.400 -0.131 0.000 2.009 236 K HA -0.277 4.043 4.320 0.000 0.000 0.210 236 K C 2.027 178.603 176.600 -0.039 0.000 1.049 236 K CA 1.949 58.197 56.287 -0.066 0.000 0.929 236 K CB -0.091 32.394 32.500 -0.026 0.000 0.714 236 K HN 0.411 nan 8.250 nan 0.000 0.440 237 Q N -0.157 119.630 119.800 -0.023 0.000 2.046 237 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 237 Q C 2.238 178.231 176.000 -0.011 0.000 0.975 237 Q CA 1.192 56.992 55.803 -0.004 0.000 0.836 237 Q CB 0.070 28.815 28.738 0.012 0.000 0.896 237 Q HN 0.280 nan 8.270 nan 0.000 0.428 238 Q N -0.452 119.331 119.800 -0.028 0.000 2.291 238 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 238 Q C 1.656 177.612 176.000 -0.073 0.000 0.976 238 Q CA 1.264 57.046 55.803 -0.035 0.000 0.875 238 Q CB 0.075 28.801 28.738 -0.020 0.000 0.927 238 Q HN 0.380 nan 8.270 nan 0.000 0.450 239 A N 0.032 122.796 122.820 -0.092 0.000 1.878 239 A HA -0.099 4.221 4.320 0.000 0.000 0.213 239 A C 2.271 179.848 177.584 -0.011 0.000 1.192 239 A CA 1.489 53.460 52.037 -0.111 0.000 0.619 239 A CB -0.578 18.356 19.000 -0.110 0.000 0.837 239 A HN 0.485 nan 8.150 nan 0.000 0.446 240 S N 0.676 116.408 115.700 0.053 0.000 2.383 240 S HA -0.265 4.205 4.470 0.000 0.000 0.229 240 S C 1.848 176.507 174.600 0.098 0.000 1.030 240 S CA 1.571 59.841 58.200 0.116 0.000 1.002 240 S CB -1.000 62.237 63.200 0.062 0.000 0.829 240 S HN 0.744 nan 8.310 nan 0.000 0.467 241 N N 1.155 119.881 118.700 0.045 0.000 2.043 241 N HA -0.088 4.652 4.740 0.000 0.000 0.193 241 N C 1.988 177.529 175.510 0.052 0.000 1.037 241 N CA 1.446 54.520 53.050 0.040 0.000 0.851 241 N CB -0.319 38.181 38.487 0.021 0.000 1.027 241 N HN 0.446 nan 8.380 nan 0.000 0.422 242 L N 0.304 121.534 121.223 0.011 0.000 2.187 242 L HA -0.182 4.158 4.340 0.000 0.000 0.213 242 L C 2.461 179.380 176.870 0.082 0.000 1.100 242 L CA 0.824 55.676 54.840 0.020 0.000 0.765 242 L CB -0.484 41.485 42.059 -0.150 0.000 0.904 242 L HN 0.394 nan 8.230 nan 0.000 0.437 243 H N 0.019 119.120 119.070 0.050 0.000 2.363 243 H HA -0.103 4.453 4.556 0.000 0.000 0.301 243 H C 2.068 177.417 175.328 0.034 0.000 1.074 243 H CA 1.267 57.342 56.048 0.045 0.000 1.354 243 H CB 0.168 29.938 29.762 0.012 0.000 1.397 243 H HN 0.430 nan 8.280 nan 0.000 0.516 244 E N 0.474 120.771 120.200 0.161 0.000 2.204 244 E HA -0.178 4.173 4.350 0.000 0.000 0.195 244 E C 2.071 178.709 176.600 0.063 0.000 0.990 244 E CA 0.682 57.133 56.400 0.084 0.000 0.821 244 E CB 0.032 29.767 29.700 0.058 0.000 0.750 244 E HN 0.570 nan 8.360 nan 0.000 0.477 245 Q N 0.586 120.434 119.800 0.079 0.000 2.137 245 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 245 Q C 2.189 178.176 176.000 -0.022 0.000 0.960 245 Q CA 1.165 56.991 55.803 0.039 0.000 0.847 245 Q CB -0.037 28.751 28.738 0.083 0.000 0.915 245 Q HN 0.219 nan 8.270 nan 0.000 0.448 246 K N 0.701 121.113 120.400 0.020 0.000 2.097 246 K HA -0.164 4.156 4.320 0.000 0.000 0.205 246 K C 1.982 178.563 176.600 -0.032 0.000 1.050 246 K CA 1.438 57.689 56.287 -0.060 0.000 0.938 246 K CB -0.075 32.466 32.500 0.068 0.000 0.718 246 K HN -0.149 nan 8.250 nan 0.000 0.442 247 K N 1.619 122.030 120.400 0.020 0.000 2.148 247 K HA 0.028 4.348 4.320 0.000 0.000 0.204 247 K C 1.432 178.022 176.600 -0.016 0.000 1.050 247 K CA 1.311 57.601 56.287 0.005 0.000 0.942 247 K CB -0.417 32.092 32.500 0.015 0.000 0.724 247 K HN 0.290 nan 8.250 nan 0.000 0.446 248 A N -0.420 122.388 122.820 -0.020 0.000 2.346 248 A HA 0.432 4.753 4.320 0.000 0.000 0.242 248 A C 1.297 178.850 177.584 -0.053 0.000 1.323 248 A CA 0.608 52.627 52.037 -0.028 0.000 0.940 248 A CB -1.142 17.847 19.000 -0.019 0.000 0.943 248 A HN 0.541 nan 8.150 nan 0.000 0.501 249 G N -1.250 107.510 108.800 -0.067 0.000 2.454 249 G HA2 -0.293 3.667 3.960 0.000 0.000 0.225 249 G HA3 -0.293 3.667 3.960 0.000 0.000 0.225 249 G C 0.488 175.297 174.900 -0.153 0.000 1.138 249 G CA -0.062 44.985 45.100 -0.088 0.000 0.667 249 G HN 1.066 nan 8.290 nan 0.000 0.512 250 V N 2.877 122.675 119.914 -0.192 0.000 2.832 250 V HA 0.200 4.320 4.120 0.000 0.000 0.299 250 V C 0.794 176.549 176.094 -0.564 0.000 1.201 250 V CA 0.936 63.028 62.300 -0.347 0.000 1.325 250 V CB 0.386 31.996 31.823 -0.356 0.000 0.871 250 V HN 0.456 nan 8.190 nan 0.000 0.509 251 I N 5.484 125.666 120.570 -0.647 0.000 2.686 251 I HA 0.702 4.872 4.170 0.000 0.000 0.295 251 I C -0.408 175.352 176.117 -0.595 0.000 1.114 251 I CA -0.432 60.496 61.300 -0.620 0.000 1.038 251 I CB 1.926 39.780 38.000 -0.243 0.000 1.238 251 I HN 0.758 nan 8.210 nan 0.000 0.420 252 F N 2.851 122.768 119.950 -0.056 0.000 2.688 252 F HA 0.579 5.106 4.527 0.000 0.000 0.308 252 F C -0.308 175.449 175.800 -0.071 0.000 1.117 252 F CA -1.054 56.908 58.000 -0.063 0.000 0.976 252 F CB 1.582 40.530 39.000 -0.087 0.000 1.291 252 F HN 0.429 nan 8.300 nan 0.000 0.439 253 E N 2.229 122.548 120.200 0.197 0.000 2.259 253 E HA 0.612 4.962 4.350 0.000 0.000 0.257 253 E C 0.860 177.513 176.600 0.088 0.000 0.998 253 E CA -0.157 56.323 56.400 0.133 0.000 0.866 253 E CB 1.325 31.097 29.700 0.120 0.000 1.220 253 E HN 0.859 nan 8.360 nan 0.000 0.415 254 A N 1.230 124.169 122.820 0.198 0.000 1.920 254 A HA -0.378 3.942 4.320 0.000 0.000 0.229 254 A C 1.774 179.466 177.584 0.180 0.000 1.516 254 A CA 2.958 55.197 52.037 0.337 0.000 0.714 254 A CB -1.340 17.847 19.000 0.312 0.000 0.845 254 A HN 0.813 nan 8.150 nan 0.000 0.493 255 D N -0.919 119.549 120.400 0.113 0.000 2.126 255 D HA -0.169 4.471 4.640 0.000 0.000 0.190 255 D C 2.053 178.367 176.300 0.022 0.000 1.001 255 D CA 1.831 55.872 54.000 0.069 0.000 0.841 255 D CB -0.307 40.528 40.800 0.058 0.000 0.949 255 D HN 0.712 nan 8.370 nan 0.000 0.446 256 E N -0.332 119.864 120.200 -0.006 0.000 2.047 256 E HA -0.102 4.248 4.350 0.000 0.000 0.191 256 E C 2.426 178.889 176.600 -0.230 0.000 0.987 256 E CA 0.647 57.006 56.400 -0.069 0.000 0.799 256 E CB -0.026 29.677 29.700 0.005 0.000 0.752 256 E HN 0.125 nan 8.360 nan 0.000 0.449 257 V N 1.939 121.618 119.914 -0.392 0.000 2.313 257 V HA -0.315 3.805 4.120 0.000 0.000 0.253 257 V C 2.270 178.167 176.094 -0.328 0.000 1.070 257 V CA 1.860 63.782 62.300 -0.630 0.000 1.057 257 V CB -0.524 30.667 31.823 -1.054 0.000 0.653 257 V HN 0.265 nan 8.190 nan 0.000 0.450 258 I N 0.019 120.524 120.570 -0.109 0.000 2.286 258 I HA -0.172 3.998 4.170 0.000 0.000 0.245 258 I C 2.510 178.625 176.117 -0.004 0.000 1.104 258 I CA 1.823 63.131 61.300 0.013 0.000 1.397 258 I CB -0.701 37.357 38.000 0.096 0.000 1.072 258 I HN 0.404 nan 8.210 nan 0.000 0.417 259 T N 0.632 115.169 114.554 -0.029 0.000 2.812 259 T HA -0.093 4.257 4.350 0.000 0.000 0.264 259 T C 1.967 176.647 174.700 -0.034 0.000 1.042 259 T CA 0.874 62.963 62.100 -0.017 0.000 1.140 259 T CB -0.512 68.348 68.868 -0.014 0.000 0.870 259 T HN 0.200 nan 8.240 nan 0.000 0.445 260 L N -0.038 121.128 121.223 -0.094 0.000 2.046 260 L HA -0.024 4.316 4.340 0.000 0.000 0.208 260 L C 2.308 179.120 176.870 -0.096 0.000 1.077 260 L CA 0.904 55.667 54.840 -0.127 0.000 0.747 260 L CB -0.308 41.580 42.059 -0.286 0.000 0.896 260 L HN 0.197 nan 8.230 nan 0.000 0.432 261 L N -1.262 119.902 121.223 -0.098 0.000 2.395 261 L HA -0.075 4.265 4.340 0.000 0.000 0.218 261 L C 2.176 179.156 176.870 0.184 0.000 1.130 261 L CA 1.630 56.457 54.840 -0.021 0.000 0.826 261 L CB -0.646 41.370 42.059 -0.072 0.000 0.941 261 L HN 0.174 nan 8.230 nan 0.000 0.451 262 T N -1.764 112.862 114.554 0.120 0.000 3.039 262 T HA -0.036 4.314 4.350 0.000 0.000 0.250 262 T C 1.985 176.710 174.700 0.041 0.000 1.052 262 T CA 0.938 63.106 62.100 0.113 0.000 1.125 262 T CB 0.164 69.066 68.868 0.057 0.000 0.908 262 T HN 0.496 nan 8.240 nan 0.000 0.473 263 S N 1.930 117.646 115.700 0.027 0.000 2.381 263 S HA -0.168 4.302 4.470 0.000 0.000 0.230 263 S C 2.026 176.635 174.600 0.015 0.000 1.052 263 S CA 1.313 59.519 58.200 0.011 0.000 1.068 263 S CB -1.360 61.845 63.200 0.008 0.000 0.918 263 S HN 0.288 nan 8.310 nan 0.000 0.448 264 V N 1.050 120.993 119.914 0.048 0.000 3.244 264 V HA -0.068 4.052 4.120 0.000 0.000 0.273 264 V C 1.529 177.631 176.094 0.013 0.000 1.180 264 V CA 1.584 63.917 62.300 0.056 0.000 1.182 264 V CB -0.723 31.172 31.823 0.121 0.000 0.796 264 V HN 0.563 nan 8.190 nan 0.000 0.543 265 L N -1.523 119.674 121.223 -0.042 0.000 2.609 265 L HA 0.228 4.569 4.340 0.000 0.000 0.230 265 L C 1.762 178.585 176.870 -0.078 0.000 1.087 265 L CA 0.335 55.105 54.840 -0.117 0.000 0.874 265 L CB -0.162 41.741 42.059 -0.260 0.000 1.114 265 L HN 0.101 nan 8.230 nan 0.000 0.488 266 K N -0.397 119.974 120.400 -0.048 0.000 3.029 266 K HA 0.386 4.706 4.320 0.000 0.000 0.347 266 K C 0.025 176.610 176.600 -0.024 0.000 0.994 266 K CA 0.048 56.313 56.287 -0.035 0.000 1.278 266 K CB 0.092 32.577 32.500 -0.024 0.000 1.270 266 K HN -0.098 nan 8.250 nan 0.000 0.550 267 T N 0.000 114.544 114.554 -0.016 0.000 3.816 267 T HA 0.000 4.350 4.350 0.000 0.000 0.228 267 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 267 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 267 T HN 0.000 nan 8.240 nan 0.000 0.658