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 1tjc_1_B DATA FIRST_RESID 143 DATA SEQUENCE MFLTAEDSFE LGKVAYTEAD YYHTELWMEQ ALRQLDEGEI STIDKVSVLD DATA SEQUENCE YLSYAVYQQG DLDKALLLTK KLLELDPEHQ RANGNLKYFE YIMAK 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 143 M HA 0.000 nan 4.480 nan 0.000 0.227 143 M C 0.000 176.413 176.300 0.188 0.000 1.140 143 M CA 0.000 55.350 55.300 0.083 0.000 0.988 143 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 144 F N -0.343 119.631 119.950 0.041 0.000 2.631 144 F HA 0.860 5.296 4.527 -0.151 0.000 0.308 144 F C -2.242 173.581 175.800 0.039 0.000 1.097 144 F CA -1.099 56.931 58.000 0.051 0.000 0.952 144 F CB 1.068 40.097 39.000 0.049 0.000 1.307 144 F HN 0.409 nan 8.300 nan 0.000 0.450 145 L N 2.518 123.879 121.223 0.230 0.000 2.325 145 L HA 0.536 4.787 4.340 -0.150 0.000 0.279 145 L C 0.626 177.635 176.870 0.232 0.000 1.054 145 L CA -0.905 54.002 54.840 0.112 0.000 0.804 145 L CB 1.909 44.019 42.059 0.085 0.000 1.200 145 L HN 0.948 nan 8.230 nan 0.000 0.436 146 T N -0.797 113.824 114.554 0.111 0.000 2.802 146 T HA 0.185 4.445 4.350 -0.150 0.000 0.305 146 T C 1.341 176.115 174.700 0.123 0.000 1.053 146 T CA -0.083 62.100 62.100 0.137 0.000 1.058 146 T CB 1.087 69.992 68.868 0.062 0.000 0.988 146 T HN 0.675 nan 8.240 nan 0.000 0.539 147 A N 0.375 123.261 122.820 0.111 0.000 1.927 147 A HA -0.183 4.047 4.320 -0.150 0.000 0.220 147 A C 2.349 179.993 177.584 0.100 0.000 1.185 147 A CA 2.239 54.336 52.037 0.100 0.000 0.639 147 A CB -1.263 17.771 19.000 0.057 0.000 0.820 147 A HN 1.029 nan 8.150 nan 0.000 0.451 148 E N -0.577 119.655 120.200 0.054 0.000 2.031 148 E HA -0.219 4.041 4.350 -0.150 0.000 0.193 148 E C 1.555 178.199 176.600 0.073 0.000 0.994 148 E CA 1.411 57.838 56.400 0.046 0.000 0.800 148 E CB -0.104 29.602 29.700 0.009 0.000 0.752 148 E HN 0.573 nan 8.360 nan 0.000 0.447 149 D N -0.416 119.998 120.400 0.023 0.000 2.117 149 D HA -0.129 4.421 4.640 -0.150 0.000 0.198 149 D C 2.195 178.450 176.300 -0.075 0.000 0.982 149 D CA 1.521 55.500 54.000 -0.036 0.000 0.828 149 D CB -0.365 40.395 40.800 -0.067 0.000 0.967 149 D HN 0.178 nan 8.370 nan 0.000 0.464 150 S N 0.023 115.719 115.700 -0.007 0.000 2.387 150 S HA -0.146 4.234 4.470 -0.150 0.000 0.226 150 S C 2.048 176.671 174.600 0.039 0.000 1.026 150 S CA 0.259 58.449 58.200 -0.018 0.000 0.972 150 S CB -0.891 62.393 63.200 0.141 0.000 0.814 150 S HN 0.252 nan 8.310 nan 0.000 0.477 151 F N 2.756 122.683 119.950 -0.038 0.000 2.095 151 F HA -0.113 4.325 4.527 -0.148 0.000 0.298 151 F C 2.552 178.276 175.800 -0.127 0.000 1.104 151 F CA 2.072 60.029 58.000 -0.071 0.000 1.232 151 F CB -0.451 38.512 39.000 -0.062 0.000 0.987 151 F HN 0.305 nan 8.300 nan 0.000 0.475 152 E N 0.455 120.672 120.200 0.028 0.000 2.033 152 E HA -0.262 3.998 4.350 -0.150 0.000 0.199 152 E C 2.349 178.815 176.600 -0.223 0.000 1.011 152 E CA 1.961 58.307 56.400 -0.089 0.000 0.815 152 E CB -0.462 29.215 29.700 -0.038 0.000 0.755 152 E HN 0.525 nan 8.360 nan 0.000 0.451 153 L N 0.094 121.133 121.223 -0.306 0.000 2.013 153 L HA -0.190 4.060 4.340 -0.150 0.000 0.212 153 L C 2.641 179.404 176.870 -0.178 0.000 1.073 153 L CA 1.492 56.043 54.840 -0.481 0.000 0.753 153 L CB -0.682 40.664 42.059 -1.189 0.000 0.890 153 L HN 0.351 nan 8.230 nan 0.000 0.432 154 G N -0.979 107.789 108.800 -0.053 0.000 2.448 154 G HA2 -0.223 3.647 3.960 -0.150 0.000 0.219 154 G HA3 -0.223 3.647 3.960 -0.150 0.000 0.219 154 G C 1.724 176.553 174.900 -0.117 0.000 1.127 154 G CA 0.427 45.592 45.100 0.107 0.000 0.766 154 G HN 0.251 nan 8.290 nan 0.000 0.552 155 K N -0.118 120.042 120.400 -0.401 0.000 2.007 155 K HA 0.014 4.244 4.320 -0.150 0.000 0.206 155 K C 2.679 179.249 176.600 -0.050 0.000 1.047 155 K CA 0.948 56.980 56.287 -0.424 0.000 0.937 155 K CB -0.323 31.799 32.500 -0.631 0.000 0.718 155 K HN 0.172 nan 8.250 nan 0.000 0.438 156 V N 1.688 121.569 119.914 -0.056 0.000 2.250 156 V HA -0.345 3.685 4.120 -0.150 0.000 0.250 156 V C 2.424 178.563 176.094 0.075 0.000 1.060 156 V CA 2.247 64.553 62.300 0.010 0.000 1.030 156 V CB -0.905 30.898 31.823 -0.032 0.000 0.643 156 V HN 0.432 nan 8.190 nan 0.000 0.445 157 A N -0.954 121.947 122.820 0.136 0.000 1.892 157 A HA -0.330 3.900 4.320 -0.150 0.000 0.218 157 A C 2.160 179.816 177.584 0.120 0.000 1.188 157 A CA 2.422 54.571 52.037 0.187 0.000 0.631 157 A CB -0.942 18.282 19.000 0.374 0.000 0.822 157 A HN 0.716 nan 8.150 nan 0.000 0.447 158 Y N 1.847 122.198 120.300 0.086 0.000 2.114 158 Y HA -0.290 4.165 4.550 -0.158 0.000 0.282 158 Y C 2.773 178.731 175.900 0.097 0.000 1.165 158 Y CA 2.820 61.016 58.100 0.160 0.000 1.148 158 Y CB -0.646 38.002 38.460 0.314 0.000 0.972 158 Y HN 0.450 nan 8.280 nan 0.000 0.504 159 T N -2.510 112.104 114.554 0.101 0.000 3.051 159 T HA -0.120 4.141 4.350 -0.150 0.000 0.269 159 T C 1.338 175.980 174.700 -0.096 0.000 1.127 159 T CA 1.483 63.582 62.100 -0.001 0.000 1.107 159 T CB -0.256 68.674 68.868 0.103 0.000 0.898 159 T HN 0.560 nan 8.240 nan 0.000 0.517 160 E N 0.497 120.626 120.200 -0.119 0.000 2.501 160 E HA 0.415 4.675 4.350 -0.150 0.000 0.201 160 E C 0.292 176.804 176.600 -0.147 0.000 1.016 160 E CA -0.347 55.995 56.400 -0.096 0.000 0.920 160 E CB 0.435 30.118 29.700 -0.029 0.000 1.023 160 E HN 0.580 nan 8.360 nan 0.000 0.474 161 A N 2.011 124.668 122.820 -0.273 0.000 2.774 161 A HA 0.093 4.323 4.320 -0.150 0.000 0.326 161 A C -0.510 176.597 177.584 -0.796 0.000 1.478 161 A CA -0.400 51.273 52.037 -0.607 0.000 1.099 161 A CB 0.018 18.632 19.000 -0.643 0.000 1.148 161 A HN -0.037 nan 8.150 nan 0.000 0.519 162 D N 1.839 121.989 120.400 -0.415 0.000 2.441 162 D HA 0.228 4.778 4.640 -0.150 0.000 0.221 162 D C 0.290 176.531 176.300 -0.099 0.000 1.156 162 D CA -0.009 53.889 54.000 -0.170 0.000 0.896 162 D CB 0.109 40.953 40.800 0.074 0.000 1.028 162 D HN 0.574 nan 8.370 nan 0.000 0.509 163 Y N 2.135 122.513 120.300 0.130 0.000 2.420 163 Y HA -0.120 4.351 4.550 -0.132 0.000 0.292 163 Y C 1.828 177.770 175.900 0.071 0.000 1.119 163 Y CA 0.099 58.274 58.100 0.126 0.000 1.229 163 Y CB -0.158 38.345 38.460 0.072 0.000 1.026 163 Y HN 0.475 nan 8.280 nan 0.000 0.554 164 Y N 0.451 120.770 120.300 0.031 0.000 2.128 164 Y HA -0.341 4.107 4.550 -0.170 0.000 0.284 164 Y C 2.346 178.078 175.900 -0.280 0.000 1.154 164 Y CA 2.013 60.011 58.100 -0.170 0.000 1.149 164 Y CB -0.415 37.863 38.460 -0.304 0.000 0.976 164 Y HN 0.161 nan 8.280 nan 0.000 0.505 165 H N -1.466 117.604 119.070 -0.000 0.000 2.525 165 H HA 0.007 4.479 4.556 -0.140 0.000 0.275 165 H C 2.094 177.358 175.328 -0.107 0.000 0.984 165 H CA 1.318 57.194 56.048 -0.287 0.000 1.264 165 H CB -0.221 29.340 29.762 -0.334 0.000 1.432 165 H HN 0.378 nan 8.280 nan 0.000 0.549 166 T N 0.968 115.640 114.554 0.196 0.000 2.635 166 T HA -0.211 4.049 4.350 -0.150 0.000 0.267 166 T C 1.937 176.727 174.700 0.150 0.000 1.040 166 T CA 1.861 64.118 62.100 0.262 0.000 1.156 166 T CB -0.035 69.086 68.868 0.422 0.000 0.863 166 T HN 0.533 nan 8.240 nan 0.000 0.430 167 E N 0.543 120.765 120.200 0.037 0.000 2.031 167 E HA -0.165 4.095 4.350 -0.150 0.000 0.193 167 E C 2.289 178.812 176.600 -0.129 0.000 0.994 167 E CA 1.117 57.492 56.400 -0.041 0.000 0.800 167 E CB -0.311 29.315 29.700 -0.123 0.000 0.752 167 E HN 0.297 nan 8.360 nan 0.000 0.447 168 L N 0.511 121.525 121.223 -0.349 0.000 1.997 168 L HA -0.231 4.019 4.340 -0.150 0.000 0.216 168 L C 2.250 179.048 176.870 -0.121 0.000 1.074 168 L CA 2.095 56.710 54.840 -0.376 0.000 0.763 168 L CB -0.665 40.993 42.059 -0.667 0.000 0.890 168 L HN 0.386 nan 8.230 nan 0.000 0.434 169 W N -1.216 120.096 121.300 0.019 0.000 2.418 169 W HA -0.087 4.488 4.660 -0.141 0.000 0.292 169 W C 2.419 178.961 176.519 0.038 0.000 1.213 169 W CA 0.648 58.014 57.345 0.035 0.000 1.283 169 W CB -0.680 28.797 29.460 0.029 0.000 1.119 169 W HN 0.234 nan 8.180 nan 0.000 0.542 170 M N 0.167 119.903 119.600 0.228 0.000 2.175 170 M HA -0.122 4.268 4.480 -0.150 0.000 0.264 170 M C 1.786 178.178 176.300 0.154 0.000 1.063 170 M CA 1.287 56.698 55.300 0.185 0.000 1.119 170 M CB -1.456 31.250 32.600 0.177 0.000 1.377 170 M HN -0.010 nan 8.290 nan 0.000 0.415 171 E N 0.392 120.654 120.200 0.103 0.000 2.097 171 E HA -0.272 3.988 4.350 -0.150 0.000 0.196 171 E C 1.965 178.619 176.600 0.091 0.000 1.000 171 E CA 1.669 58.111 56.400 0.069 0.000 0.804 171 E CB -0.373 29.335 29.700 0.014 0.000 0.740 171 E HN 0.535 nan 8.360 nan 0.000 0.454 172 Q N 0.875 120.753 119.800 0.131 0.000 2.079 172 Q HA -0.076 4.174 4.340 -0.150 0.000 0.200 172 Q C 1.979 178.066 176.000 0.146 0.000 0.974 172 Q CA 1.915 57.808 55.803 0.150 0.000 0.840 172 Q CB -0.370 28.508 28.738 0.233 0.000 0.898 172 Q HN 0.205 nan 8.270 nan 0.000 0.430 173 A N 0.341 123.264 122.820 0.172 0.000 1.883 173 A HA -0.161 4.069 4.320 -0.150 0.000 0.217 173 A C 2.064 179.719 177.584 0.119 0.000 1.186 173 A CA 1.558 53.693 52.037 0.163 0.000 0.624 173 A CB -0.998 18.141 19.000 0.232 0.000 0.822 173 A HN 0.478 nan 8.150 nan 0.000 0.444 174 L N -0.286 121.006 121.223 0.114 0.000 2.012 174 L HA -0.159 4.091 4.340 -0.150 0.000 0.210 174 L C 2.531 179.434 176.870 0.055 0.000 1.073 174 L CA 2.441 57.329 54.840 0.081 0.000 0.748 174 L CB -0.577 41.530 42.059 0.079 0.000 0.891 174 L HN 0.489 nan 8.230 nan 0.000 0.431 175 R N -1.351 119.180 120.500 0.053 0.000 2.091 175 R HA -0.191 4.059 4.340 -0.150 0.000 0.238 175 R C 2.277 178.589 176.300 0.019 0.000 1.136 175 R CA 1.557 57.673 56.100 0.027 0.000 0.959 175 R CB -0.117 30.196 30.300 0.021 0.000 0.856 175 R HN 0.440 nan 8.270 nan 0.000 0.437 176 Q N 0.417 120.242 119.800 0.041 0.000 2.084 176 Q HA -0.150 4.100 4.340 -0.150 0.000 0.202 176 Q C 2.302 178.320 176.000 0.030 0.000 0.978 176 Q CA 1.375 57.201 55.803 0.038 0.000 0.844 176 Q CB -0.247 28.541 28.738 0.084 0.000 0.898 176 Q HN 0.424 nan 8.270 nan 0.000 0.426 177 L N 0.943 122.187 121.223 0.035 0.000 2.012 177 L HA -0.224 4.026 4.340 -0.150 0.000 0.210 177 L C 1.912 178.792 176.870 0.015 0.000 1.073 177 L CA 1.298 56.152 54.840 0.023 0.000 0.748 177 L CB -0.562 41.511 42.059 0.023 0.000 0.891 177 L HN 0.120 nan 8.230 nan 0.000 0.431 178 D N 0.027 120.436 120.400 0.016 0.000 2.218 178 D HA -0.168 4.383 4.640 -0.150 0.000 0.204 178 D C 1.980 178.281 176.300 0.001 0.000 0.976 178 D CA 0.976 54.982 54.000 0.009 0.000 0.853 178 D CB -0.132 40.673 40.800 0.009 0.000 0.939 178 D HN 0.443 nan 8.370 nan 0.000 0.481 179 E N -0.289 119.909 120.200 -0.004 0.000 2.418 179 E HA 0.082 4.342 4.350 -0.150 0.000 0.197 179 E C 1.123 177.720 176.600 -0.004 0.000 1.026 179 E CA 0.576 56.969 56.400 -0.012 0.000 0.862 179 E CB 0.136 29.817 29.700 -0.031 0.000 0.799 179 E HN 0.309 nan 8.360 nan 0.000 0.518 180 G N 2.383 111.185 108.800 0.003 0.000 2.131 180 G HA2 -0.280 3.590 3.960 -0.150 0.000 0.201 180 G HA3 -0.280 3.590 3.960 -0.150 0.000 0.201 180 G C -0.124 174.783 174.900 0.012 0.000 1.000 180 G CA -0.015 45.089 45.100 0.006 0.000 0.680 180 G HN 0.299 nan 8.290 nan 0.000 0.514 181 E N 0.177 120.388 120.200 0.018 0.000 2.417 181 E HA 0.296 4.556 4.350 -0.150 0.000 0.261 181 E C 0.792 177.404 176.600 0.019 0.000 1.000 181 E CA -0.418 55.999 56.400 0.029 0.000 0.919 181 E CB 0.216 29.944 29.700 0.047 0.000 0.955 181 E HN 0.409 nan 8.360 nan 0.000 0.455 182 I N 3.603 124.184 120.570 0.018 0.000 2.533 182 I HA 0.034 4.114 4.170 -0.150 0.000 0.284 182 I C 0.464 176.583 176.117 0.004 0.000 1.109 182 I CA 0.576 61.881 61.300 0.008 0.000 1.412 182 I CB 0.904 38.909 38.000 0.007 0.000 1.396 182 I HN 0.286 nan 8.210 nan 0.000 0.543 183 S N 2.564 118.259 115.700 -0.008 0.000 2.543 183 S HA 0.247 4.627 4.470 -0.150 0.000 0.274 183 S C 0.627 175.202 174.600 -0.041 0.000 1.149 183 S CA -0.253 57.935 58.200 -0.021 0.000 0.866 183 S CB 1.441 64.629 63.200 -0.020 0.000 1.111 183 S HN 0.774 nan 8.310 nan 0.000 0.457 184 T N 1.103 115.623 114.554 -0.057 0.000 3.023 184 T HA 0.108 4.368 4.350 -0.150 0.000 0.266 184 T C 0.992 175.617 174.700 -0.124 0.000 1.093 184 T CA 0.836 62.892 62.100 -0.074 0.000 1.129 184 T CB -0.646 68.181 68.868 -0.069 0.000 0.899 184 T HN 0.626 nan 8.240 nan 0.000 0.491 185 I N 2.481 122.952 120.570 -0.164 0.000 2.474 185 I HA 0.395 4.475 4.170 -0.150 0.000 0.287 185 I C -0.324 175.684 176.117 -0.181 0.000 1.048 185 I CA -0.855 60.274 61.300 -0.285 0.000 1.383 185 I CB 0.767 38.503 38.000 -0.440 0.000 1.412 185 I HN 0.205 nan 8.210 nan 0.000 0.531 186 D N 5.525 125.816 120.400 -0.181 0.000 2.350 186 D HA 0.192 4.742 4.640 -0.150 0.000 0.238 186 D C 0.188 176.467 176.300 -0.035 0.000 0.989 186 D CA -0.679 53.273 54.000 -0.079 0.000 0.921 186 D CB 1.901 42.672 40.800 -0.049 0.000 1.297 186 D HN 0.765 nan 8.370 nan 0.000 0.490 187 K N 1.122 121.522 120.400 0.000 0.000 2.057 187 K HA -0.137 4.093 4.320 -0.150 0.000 0.206 187 K C 2.021 178.647 176.600 0.044 0.000 1.050 187 K CA 1.689 57.993 56.287 0.029 0.000 0.935 187 K CB -0.291 32.223 32.500 0.022 0.000 0.715 187 K HN 0.364 nan 8.250 nan 0.000 0.439 188 V N -0.092 119.840 119.914 0.030 0.000 2.343 188 V HA -0.224 3.807 4.120 -0.150 0.000 0.247 188 V C 1.761 177.890 176.094 0.058 0.000 1.051 188 V CA 2.381 64.689 62.300 0.013 0.000 1.036 188 V CB -0.674 31.146 31.823 -0.005 0.000 0.654 188 V HN 0.372 nan 8.190 nan 0.000 0.451 189 S N 0.900 116.672 115.700 0.120 0.000 2.400 189 S HA -0.179 4.201 4.470 -0.150 0.000 0.232 189 S C 2.055 176.913 174.600 0.429 0.000 1.025 189 S CA 1.712 60.065 58.200 0.254 0.000 0.993 189 S CB -0.636 62.697 63.200 0.223 0.000 0.808 189 S HN 0.948 nan 8.310 nan 0.000 0.478 190 V N 1.447 121.554 119.914 0.322 0.000 2.407 190 V HA -0.017 4.013 4.120 -0.150 0.000 0.245 190 V C 1.955 178.215 176.094 0.277 0.000 1.041 190 V CA 1.136 63.665 62.300 0.382 0.000 1.040 190 V CB -0.624 31.389 31.823 0.317 0.000 0.671 190 V HN 0.314 nan 8.190 nan 0.000 0.455 191 L N 1.181 122.506 121.223 0.169 0.000 2.079 191 L HA -0.130 4.120 4.340 -0.150 0.000 0.210 191 L C 2.390 179.329 176.870 0.115 0.000 1.081 191 L CA 2.488 57.396 54.840 0.114 0.000 0.752 191 L CB -1.648 40.439 42.059 0.047 0.000 0.896 191 L HN 0.575 nan 8.230 nan 0.000 0.433 192 D N -1.141 119.312 120.400 0.087 0.000 2.103 192 D HA -0.278 4.272 4.640 -0.150 0.000 0.190 192 D C 2.209 178.547 176.300 0.064 0.000 0.997 192 D CA 1.748 55.766 54.000 0.030 0.000 0.833 192 D CB -0.171 40.625 40.800 -0.008 0.000 0.961 192 D HN 0.369 nan 8.370 nan 0.000 0.447 193 Y N -0.456 119.899 120.300 0.092 0.000 2.242 193 Y HA -0.047 4.410 4.550 -0.155 0.000 0.291 193 Y C 2.137 178.162 175.900 0.208 0.000 1.137 193 Y CA 0.706 58.857 58.100 0.085 0.000 1.181 193 Y CB -0.288 38.159 38.460 -0.021 0.000 0.989 193 Y HN 0.078 nan 8.280 nan 0.000 0.527 194 L N -0.216 121.198 121.223 0.318 0.000 2.044 194 L HA -0.152 4.098 4.340 -0.150 0.000 0.205 194 L C 2.578 179.569 176.870 0.203 0.000 1.075 194 L CA 2.011 56.992 54.840 0.235 0.000 0.747 194 L CB -1.146 41.016 42.059 0.172 0.000 0.903 194 L HN 0.250 nan 8.230 nan 0.000 0.435 195 S N -1.348 114.471 115.700 0.199 0.000 2.359 195 S HA -0.339 4.041 4.470 -0.150 0.000 0.224 195 S C 2.173 176.937 174.600 0.274 0.000 1.035 195 S CA 1.621 59.939 58.200 0.197 0.000 1.018 195 S CB -1.417 61.919 63.200 0.226 0.000 0.876 195 S HN 0.563 nan 8.310 nan 0.000 0.448 196 Y N 2.725 123.172 120.300 0.245 0.000 2.145 196 Y HA -0.002 4.487 4.550 -0.101 0.000 0.286 196 Y C 2.734 178.803 175.900 0.282 0.000 1.145 196 Y CA 1.106 59.407 58.100 0.335 0.000 1.148 196 Y CB -1.010 37.614 38.460 0.273 0.000 0.981 196 Y HN 0.359 nan 8.280 nan 0.000 0.507 197 A N -0.750 122.265 122.820 0.325 0.000 1.883 197 A HA -0.189 4.041 4.320 -0.150 0.000 0.217 197 A C 2.325 179.908 177.584 -0.002 0.000 1.186 197 A CA 2.226 54.394 52.037 0.218 0.000 0.624 197 A CB -1.330 17.863 19.000 0.321 0.000 0.822 197 A HN 0.336 nan 8.150 nan 0.000 0.444 198 V N -1.047 118.877 119.914 0.017 0.000 2.453 198 V HA -0.241 3.789 4.120 -0.150 0.000 0.247 198 V C 2.390 178.406 176.094 -0.130 0.000 1.048 198 V CA 1.880 64.151 62.300 -0.049 0.000 1.049 198 V CB -1.101 30.703 31.823 -0.031 0.000 0.672 198 V HN 0.778 nan 8.190 nan 0.000 0.457 199 Y N 1.254 121.380 120.300 -0.290 0.000 2.128 199 Y HA -0.269 4.218 4.550 -0.105 0.000 0.284 199 Y C 2.571 178.267 175.900 -0.340 0.000 1.154 199 Y CA 1.856 59.722 58.100 -0.390 0.000 1.149 199 Y CB -0.483 37.704 38.460 -0.456 0.000 0.976 199 Y HN 0.172 nan 8.280 nan 0.000 0.505 200 Q N 0.603 119.810 119.800 -0.989 0.000 2.181 200 Q HA -0.235 4.015 4.340 -0.150 0.000 0.205 200 Q C 1.943 177.640 176.000 -0.506 0.000 0.980 200 Q CA 2.014 57.206 55.803 -1.018 0.000 0.862 200 Q CB -0.363 27.629 28.738 -1.243 0.000 0.905 200 Q HN 0.745 nan 8.270 nan 0.000 0.429 201 Q N -1.298 118.319 119.800 -0.305 0.000 2.444 201 Q HA 0.121 4.371 4.340 -0.150 0.000 0.206 201 Q C 0.752 176.660 176.000 -0.153 0.000 0.948 201 Q CA 0.439 56.154 55.803 -0.147 0.000 0.946 201 Q CB 0.535 29.242 28.738 -0.051 0.000 1.027 201 Q HN 0.548 nan 8.270 nan 0.000 0.513 202 G N 1.431 110.097 108.800 -0.224 0.000 2.176 202 G HA2 -0.227 3.643 3.960 -0.150 0.000 0.232 202 G HA3 -0.227 3.643 3.960 -0.150 0.000 0.232 202 G C -0.074 174.749 174.900 -0.129 0.000 0.986 202 G CA 0.081 45.079 45.100 -0.170 0.000 0.643 202 G HN 0.362 nan 8.290 nan 0.000 0.522 203 D N 1.080 121.402 120.400 -0.129 0.000 2.558 203 D HA 0.397 4.947 4.640 -0.150 0.000 0.221 203 D C 1.866 178.078 176.300 -0.146 0.000 1.143 203 D CA -0.398 53.536 54.000 -0.110 0.000 1.010 203 D CB -0.244 40.504 40.800 -0.086 0.000 1.068 203 D HN 0.277 nan 8.370 nan 0.000 0.511 204 L N 1.613 122.745 121.223 -0.152 0.000 2.046 204 L HA -0.159 4.091 4.340 -0.150 0.000 0.208 204 L C 1.571 178.331 176.870 -0.182 0.000 1.077 204 L CA 0.932 55.643 54.840 -0.215 0.000 0.747 204 L CB 0.008 41.980 42.059 -0.145 0.000 0.896 204 L HN 0.278 nan 8.230 nan 0.000 0.432 205 D N -0.054 120.283 120.400 -0.106 0.000 2.104 205 D HA -0.242 4.308 4.640 -0.150 0.000 0.194 205 D C 2.054 178.314 176.300 -0.068 0.000 0.994 205 D CA 1.222 55.181 54.000 -0.069 0.000 0.830 205 D CB -0.123 40.649 40.800 -0.046 0.000 0.959 205 D HN 0.230 nan 8.370 nan 0.000 0.452 206 K N 0.621 120.976 120.400 -0.077 0.000 2.057 206 K HA -0.078 4.152 4.320 -0.150 0.000 0.207 206 K C 2.039 178.597 176.600 -0.070 0.000 1.049 206 K CA 1.086 57.337 56.287 -0.059 0.000 0.931 206 K CB -0.011 32.457 32.500 -0.053 0.000 0.714 206 K HN 0.021 nan 8.250 nan 0.000 0.440 207 A N 1.136 123.861 122.820 -0.158 0.000 1.930 207 A HA -0.143 4.087 4.320 -0.150 0.000 0.217 207 A C 2.009 179.546 177.584 -0.078 0.000 1.175 207 A CA 0.977 52.885 52.037 -0.216 0.000 0.627 207 A CB -0.454 18.171 19.000 -0.625 0.000 0.815 207 A HN 0.304 nan 8.150 nan 0.000 0.443 208 L N -0.903 120.275 121.223 -0.076 0.000 2.017 208 L HA -0.115 4.135 4.340 -0.150 0.000 0.208 208 L C 2.313 179.231 176.870 0.080 0.000 1.073 208 L CA 1.804 56.705 54.840 0.102 0.000 0.745 208 L CB -0.600 41.497 42.059 0.064 0.000 0.894 208 L HN 0.354 nan 8.230 nan 0.000 0.432 209 L N -1.405 119.836 121.223 0.030 0.000 2.042 209 L HA -0.226 4.024 4.340 -0.150 0.000 0.210 209 L C 2.255 179.147 176.870 0.038 0.000 1.076 209 L CA 1.490 56.346 54.840 0.028 0.000 0.749 209 L CB -0.579 41.485 42.059 0.009 0.000 0.893 209 L HN 0.210 nan 8.230 nan 0.000 0.432 210 L N -1.062 120.186 121.223 0.042 0.000 2.083 210 L HA -0.182 4.068 4.340 -0.150 0.000 0.209 210 L C 2.475 179.384 176.870 0.064 0.000 1.083 210 L CA 1.927 56.798 54.840 0.052 0.000 0.752 210 L CB -1.632 40.465 42.059 0.062 0.000 0.899 210 L HN 0.288 nan 8.230 nan 0.000 0.433 211 T N -0.642 113.975 114.554 0.106 0.000 2.746 211 T HA -0.152 4.109 4.350 -0.150 0.000 0.267 211 T C 1.897 176.630 174.700 0.054 0.000 1.039 211 T CA 1.036 63.200 62.100 0.107 0.000 1.142 211 T CB 0.013 69.013 68.868 0.220 0.000 0.866 211 T HN 0.297 nan 8.240 nan 0.000 0.444 212 K N 1.117 121.552 120.400 0.059 0.000 2.057 212 K HA -0.038 4.192 4.320 -0.150 0.000 0.206 212 K C 2.351 178.965 176.600 0.022 0.000 1.050 212 K CA 1.018 57.327 56.287 0.038 0.000 0.935 212 K CB -0.193 32.330 32.500 0.038 0.000 0.715 212 K HN 0.201 nan 8.250 nan 0.000 0.439 213 K N 1.464 121.878 120.400 0.022 0.000 2.026 213 K HA -0.081 4.149 4.320 -0.150 0.000 0.208 213 K C 2.155 178.757 176.600 0.003 0.000 1.048 213 K CA 0.766 57.062 56.287 0.015 0.000 0.929 213 K CB -0.280 32.231 32.500 0.019 0.000 0.713 213 K HN 0.041 nan 8.250 nan 0.000 0.439 214 L N 0.582 121.799 121.223 -0.010 0.000 1.971 214 L HA -0.240 4.010 4.340 -0.150 0.000 0.215 214 L C 1.875 178.717 176.870 -0.046 0.000 1.072 214 L CA 1.551 56.358 54.840 -0.055 0.000 0.758 214 L CB -0.185 41.799 42.059 -0.125 0.000 0.889 214 L HN 0.216 nan 8.230 nan 0.000 0.433 215 L N -0.307 120.901 121.223 -0.025 0.000 2.362 215 L HA -0.180 4.070 4.340 -0.150 0.000 0.219 215 L C 2.548 179.425 176.870 0.011 0.000 1.134 215 L CA 1.181 56.021 54.840 0.001 0.000 0.807 215 L CB -0.660 41.408 42.059 0.014 0.000 0.927 215 L HN 0.461 nan 8.230 nan 0.000 0.447 216 E N 0.434 120.639 120.200 0.008 0.000 2.150 216 E HA -0.221 4.039 4.350 -0.150 0.000 0.193 216 E C 2.060 178.666 176.600 0.011 0.000 0.985 216 E CA 1.051 57.458 56.400 0.011 0.000 0.814 216 E CB 0.065 29.772 29.700 0.011 0.000 0.752 216 E HN 0.312 nan 8.360 nan 0.000 0.466 217 L N 1.098 122.325 121.223 0.008 0.000 2.162 217 L HA 0.096 4.346 4.340 -0.150 0.000 0.205 217 L C 0.517 177.399 176.870 0.020 0.000 1.086 217 L CA 1.279 56.126 54.840 0.011 0.000 0.778 217 L CB -0.013 42.050 42.059 0.007 0.000 0.928 217 L HN 0.129 nan 8.230 nan 0.000 0.446 218 D N -1.705 118.710 120.400 0.024 0.000 2.363 218 D HA 0.231 4.781 4.640 -0.150 0.000 0.258 218 D C -2.030 174.307 176.300 0.062 0.000 1.259 218 D CA -1.908 52.124 54.000 0.054 0.000 0.921 218 D CB 1.412 42.270 40.800 0.097 0.000 1.201 218 D HN -0.130 nan 8.370 nan 0.000 0.524 219 P HA -0.109 nan 4.420 nan 0.000 0.218 219 P C 0.699 178.030 177.300 0.052 0.000 1.148 219 P CA 1.036 64.159 63.100 0.040 0.000 0.822 219 P CB 0.420 32.136 31.700 0.026 0.000 0.784 220 E N -2.392 117.843 120.200 0.058 0.000 2.474 220 E HA -0.034 4.226 4.350 -0.150 0.000 0.195 220 E C 0.256 176.889 176.600 0.054 0.000 1.039 220 E CA -0.088 56.336 56.400 0.041 0.000 0.881 220 E CB -0.883 28.828 29.700 0.017 0.000 0.970 220 E HN 0.466 nan 8.360 nan 0.000 0.486 221 H N 2.120 121.183 119.070 -0.012 0.000 3.217 221 H HA -0.067 4.400 4.556 -0.149 0.000 0.272 221 H C 1.524 176.834 175.328 -0.030 0.000 0.929 221 H CA 0.501 56.539 56.048 -0.018 0.000 1.425 221 H CB 0.416 30.172 29.762 -0.010 0.000 1.505 221 H HN 0.019 nan 8.280 nan 0.000 0.542 222 Q N 4.438 124.137 119.800 -0.167 0.000 1.993 222 Q HA -0.223 4.027 4.340 -0.150 0.000 0.202 222 Q C 2.382 178.365 176.000 -0.029 0.000 0.984 222 Q CA 1.751 57.496 55.803 -0.097 0.000 0.837 222 Q CB -0.005 28.646 28.738 -0.145 0.000 0.902 222 Q HN 0.788 nan 8.270 nan 0.000 0.423 223 R N -0.330 120.151 120.500 -0.031 0.000 2.096 223 R HA -0.129 4.121 4.340 -0.150 0.000 0.235 223 R C 1.962 178.308 176.300 0.077 0.000 1.127 223 R CA 1.260 57.372 56.100 0.020 0.000 0.968 223 R CB -0.273 30.029 30.300 0.003 0.000 0.861 223 R HN 0.298 nan 8.270 nan 0.000 0.440 224 A N 1.307 124.290 122.820 0.272 0.000 1.930 224 A HA -0.127 4.103 4.320 -0.150 0.000 0.217 224 A C 1.820 179.413 177.584 0.014 0.000 1.175 224 A CA 1.207 53.284 52.037 0.066 0.000 0.627 224 A CB -0.529 18.439 19.000 -0.054 0.000 0.815 224 A HN 0.420 nan 8.150 nan 0.000 0.443 225 N N 0.235 118.962 118.700 0.045 0.000 2.025 225 N HA -0.166 4.484 4.740 -0.150 0.000 0.194 225 N C 1.955 177.439 175.510 -0.043 0.000 1.044 225 N CA 1.749 54.801 53.050 0.003 0.000 0.851 225 N CB -0.694 37.798 38.487 0.008 0.000 1.036 225 N HN 0.468 nan 8.380 nan 0.000 0.422 226 G N 1.077 109.837 108.800 -0.067 0.000 2.440 226 G HA2 -0.259 3.611 3.960 -0.150 0.000 0.218 226 G HA3 -0.259 3.611 3.960 -0.150 0.000 0.218 226 G C 1.441 176.231 174.900 -0.184 0.000 1.154 226 G CA 0.808 45.840 45.100 -0.113 0.000 0.767 226 G HN 0.444 nan 8.290 nan 0.000 0.552 227 N N -0.244 118.299 118.700 -0.263 0.000 2.166 227 N HA -0.087 4.564 4.740 -0.150 0.000 0.186 227 N C 2.098 177.272 175.510 -0.560 0.000 1.019 227 N CA 0.685 53.387 53.050 -0.580 0.000 0.856 227 N CB -0.121 38.060 38.487 -0.511 0.000 0.993 227 N HN 0.237 nan 8.380 nan 0.000 0.426 228 L N 1.798 122.905 121.223 -0.194 0.000 2.012 228 L HA -0.170 4.080 4.340 -0.150 0.000 0.210 228 L C 1.959 178.818 176.870 -0.020 0.000 1.073 228 L CA 1.805 56.620 54.840 -0.041 0.000 0.748 228 L CB -0.224 41.838 42.059 0.005 0.000 0.891 228 L HN -0.089 nan 8.230 nan 0.000 0.431 229 K N -1.541 118.841 120.400 -0.031 0.000 2.026 229 K HA -0.211 4.019 4.320 -0.150 0.000 0.208 229 K C 2.064 178.703 176.600 0.064 0.000 1.048 229 K CA 2.040 58.340 56.287 0.022 0.000 0.929 229 K CB -0.740 31.762 32.500 0.002 0.000 0.713 229 K HN 0.442 nan 8.250 nan 0.000 0.439 230 Y N -0.129 120.059 120.300 -0.187 0.000 2.128 230 Y HA -0.271 4.188 4.550 -0.152 0.000 0.284 230 Y C 1.717 177.619 175.900 0.003 0.000 1.154 230 Y CA 1.686 59.674 58.100 -0.186 0.000 1.149 230 Y CB -0.109 38.104 38.460 -0.411 0.000 0.976 230 Y HN 0.031 nan 8.280 nan 0.000 0.505 231 F N 0.231 120.142 119.950 -0.064 0.000 2.146 231 F HA -0.183 4.290 4.527 -0.091 0.000 0.298 231 F C 2.343 178.099 175.800 -0.073 0.000 1.096 231 F CA 1.014 58.928 58.000 -0.144 0.000 1.275 231 F CB -0.318 38.642 39.000 -0.066 0.000 1.008 231 F HN 0.079 nan 8.300 nan 0.000 0.480 232 E N -0.323 119.978 120.200 0.169 0.000 2.118 232 E HA -0.280 3.980 4.350 -0.150 0.000 0.195 232 E C 1.841 178.490 176.600 0.081 0.000 0.992 232 E CA 1.491 57.952 56.400 0.103 0.000 0.804 232 E CB -0.357 29.396 29.700 0.089 0.000 0.741 232 E HN 0.510 nan 8.360 nan 0.000 0.458 233 Y N 1.054 121.344 120.300 -0.018 0.000 2.242 233 Y HA -0.168 4.288 4.550 -0.156 0.000 0.291 233 Y C 1.979 177.847 175.900 -0.053 0.000 1.137 233 Y CA 1.275 59.357 58.100 -0.029 0.000 1.181 233 Y CB 0.046 38.496 38.460 -0.016 0.000 0.989 233 Y HN -0.049 nan 8.280 nan 0.000 0.527 234 I N 0.117 120.720 120.570 0.055 0.000 2.252 234 I HA -0.299 3.781 4.170 -0.150 0.000 0.245 234 I C 1.305 177.388 176.117 -0.056 0.000 1.102 234 I CA 1.204 62.493 61.300 -0.017 0.000 1.385 234 I CB -0.296 37.664 38.000 -0.067 0.000 1.064 234 I HN 0.200 nan 8.210 nan 0.000 0.414 235 M N 0.576 120.151 119.600 -0.041 0.000 3.131 235 M HA 0.193 4.583 4.480 -0.150 0.000 0.213 235 M C 1.165 177.420 176.300 -0.074 0.000 1.307 235 M CA -0.028 55.244 55.300 -0.047 0.000 1.263 235 M CB -0.266 32.320 32.600 -0.023 0.000 1.419 235 M HN 0.192 nan 8.290 nan 0.000 0.446 236 A N 0.195 122.941 122.820 -0.124 0.000 1.969 236 A HA 0.307 4.537 4.320 -0.150 0.000 0.205 236 A C 0.866 178.381 177.584 -0.115 0.000 1.364 236 A CA 0.328 52.278 52.037 -0.145 0.000 0.756 236 A CB 0.329 19.177 19.000 -0.253 0.000 0.988 236 A HN 0.436 nan 8.150 nan 0.000 0.490 237 K N 0.000 120.333 120.400 -0.112 0.000 2.780 237 K HA 0.000 4.230 4.320 -0.150 0.000 0.191 237 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 237 K CB 0.000 32.377 32.500 -0.204 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543