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_A 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 0.000 176.406 176.300 0.177 0.000 1.140 143 M CA 0.000 55.345 55.300 0.074 0.000 0.988 143 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 144 F N -0.291 119.679 119.950 0.033 0.000 2.631 144 F HA 0.856 5.388 4.527 0.009 0.000 0.308 144 F C -2.144 173.674 175.800 0.030 0.000 1.097 144 F CA -1.114 56.911 58.000 0.042 0.000 0.952 144 F CB 0.985 40.011 39.000 0.042 0.000 1.307 144 F HN 0.401 nan 8.300 nan 0.000 0.450 145 L N 2.460 123.804 121.223 0.202 0.000 2.334 145 L HA 0.530 4.874 4.340 0.007 0.000 0.277 145 L C 0.731 177.729 176.870 0.213 0.000 1.075 145 L CA -0.838 54.060 54.840 0.097 0.000 0.804 145 L CB 1.737 43.837 42.059 0.068 0.000 1.174 145 L HN 0.946 nan 8.230 nan 0.000 0.438 146 T N -0.718 113.897 114.554 0.101 0.000 2.795 146 T HA 0.177 4.532 4.350 0.007 0.000 0.314 146 T C 1.337 176.106 174.700 0.116 0.000 1.069 146 T CA -0.096 62.080 62.100 0.127 0.000 1.071 146 T CB 1.045 69.947 68.868 0.057 0.000 0.988 146 T HN 0.678 nan 8.240 nan 0.000 0.543 147 A N 0.324 123.207 122.820 0.105 0.000 1.917 147 A HA -0.172 4.152 4.320 0.007 0.000 0.219 147 A C 2.346 179.987 177.584 0.095 0.000 1.182 147 A CA 2.191 54.286 52.037 0.096 0.000 0.633 147 A CB -1.228 17.804 19.000 0.053 0.000 0.819 147 A HN 1.048 nan 8.150 nan 0.000 0.448 148 E N -0.535 119.696 120.200 0.050 0.000 2.051 148 E HA -0.229 4.126 4.350 0.007 0.000 0.192 148 E C 1.342 177.986 176.600 0.072 0.000 0.991 148 E CA 1.425 57.851 56.400 0.043 0.000 0.799 148 E CB -0.100 29.603 29.700 0.005 0.000 0.748 148 E HN 0.570 nan 8.360 nan 0.000 0.449 149 D N -0.233 120.182 120.400 0.025 0.000 2.149 149 D HA -0.121 4.524 4.640 0.007 0.000 0.201 149 D C 2.217 178.479 176.300 -0.064 0.000 0.972 149 D CA 1.475 55.455 54.000 -0.032 0.000 0.835 149 D CB -0.343 40.418 40.800 -0.065 0.000 0.966 149 D HN 0.210 nan 8.370 nan 0.000 0.476 150 S N 0.076 115.778 115.700 0.003 0.000 2.383 150 S HA -0.159 4.316 4.470 0.007 0.000 0.227 150 S C 2.055 176.688 174.600 0.055 0.000 1.026 150 S CA 0.325 58.528 58.200 0.004 0.000 0.981 150 S CB -0.880 62.405 63.200 0.142 0.000 0.818 150 S HN 0.247 nan 8.310 nan 0.000 0.472 151 F N 2.688 122.618 119.950 -0.033 0.000 2.095 151 F HA -0.080 4.451 4.527 0.006 0.000 0.298 151 F C 2.566 178.293 175.800 -0.122 0.000 1.104 151 F CA 2.044 60.005 58.000 -0.065 0.000 1.232 151 F CB -0.508 38.460 39.000 -0.054 0.000 0.987 151 F HN 0.293 nan 8.300 nan 0.000 0.475 152 E N 0.427 120.653 120.200 0.043 0.000 2.033 152 E HA -0.282 4.073 4.350 0.007 0.000 0.199 152 E C 2.320 178.786 176.600 -0.223 0.000 1.011 152 E CA 2.075 58.423 56.400 -0.087 0.000 0.815 152 E CB -0.479 29.193 29.700 -0.046 0.000 0.755 152 E HN 0.523 nan 8.360 nan 0.000 0.451 153 L N -0.032 121.009 121.223 -0.304 0.000 2.042 153 L HA -0.168 4.177 4.340 0.007 0.000 0.210 153 L C 2.593 179.351 176.870 -0.186 0.000 1.076 153 L CA 1.467 56.009 54.840 -0.497 0.000 0.749 153 L CB -0.553 40.804 42.059 -1.171 0.000 0.893 153 L HN 0.322 nan 8.230 nan 0.000 0.432 154 G N -0.863 107.917 108.800 -0.034 0.000 2.422 154 G HA2 -0.260 3.705 3.960 0.007 0.000 0.218 154 G HA3 -0.260 3.705 3.960 0.007 0.000 0.218 154 G C 1.684 176.518 174.900 -0.110 0.000 1.140 154 G CA 0.641 45.814 45.100 0.120 0.000 0.775 154 G HN 0.249 nan 8.290 nan 0.000 0.545 155 K N -0.121 120.024 120.400 -0.426 0.000 2.025 155 K HA -0.011 4.313 4.320 0.007 0.000 0.207 155 K C 2.645 179.197 176.600 -0.079 0.000 1.049 155 K CA 1.054 57.050 56.287 -0.485 0.000 0.933 155 K CB -0.221 31.867 32.500 -0.687 0.000 0.714 155 K HN 0.161 nan 8.250 nan 0.000 0.438 156 V N 1.315 121.187 119.914 -0.070 0.000 2.233 156 V HA -0.317 3.808 4.120 0.007 0.000 0.247 156 V C 2.362 178.503 176.094 0.078 0.000 1.050 156 V CA 2.115 64.417 62.300 0.004 0.000 1.010 156 V CB -0.962 30.837 31.823 -0.041 0.000 0.637 156 V HN 0.487 nan 8.190 nan 0.000 0.444 157 A N -0.634 122.279 122.820 0.155 0.000 1.884 157 A HA -0.363 3.962 4.320 0.007 0.000 0.219 157 A C 2.161 179.812 177.584 0.112 0.000 1.197 157 A CA 2.615 54.776 52.037 0.207 0.000 0.637 157 A CB -1.081 18.155 19.000 0.394 0.000 0.827 157 A HN 0.699 nan 8.150 nan 0.000 0.450 158 Y N 1.755 122.103 120.300 0.080 0.000 2.062 158 Y HA -0.333 4.220 4.550 0.006 0.000 0.276 158 Y C 2.836 178.787 175.900 0.085 0.000 1.189 158 Y CA 3.197 61.386 58.100 0.148 0.000 1.130 158 Y CB -0.783 37.849 38.460 0.286 0.000 0.959 158 Y HN 0.474 nan 8.280 nan 0.000 0.499 159 T N -1.270 113.339 114.554 0.093 0.000 3.025 159 T HA -0.201 4.153 4.350 0.007 0.000 0.270 159 T C 0.751 175.389 174.700 -0.102 0.000 1.126 159 T CA 1.258 63.352 62.100 -0.009 0.000 1.105 159 T CB -0.544 68.381 68.868 0.095 0.000 0.884 159 T HN 0.767 nan 8.240 nan 0.000 0.522 160 E N 0.228 120.352 120.200 -0.127 0.000 3.575 160 E HA 0.561 4.915 4.350 0.007 0.000 0.201 160 E C -0.120 176.396 176.600 -0.140 0.000 0.999 160 E CA -0.820 55.519 56.400 -0.102 0.000 1.315 160 E CB 0.466 30.147 29.700 -0.031 0.000 1.146 160 E HN 0.330 nan 8.360 nan 0.000 0.453 161 A N 1.739 124.407 122.820 -0.253 0.000 2.880 161 A HA 0.229 4.553 4.320 0.007 0.000 0.328 161 A C -0.685 176.415 177.584 -0.807 0.000 1.440 161 A CA -0.609 51.098 52.037 -0.550 0.000 1.068 161 A CB 0.299 19.034 19.000 -0.442 0.000 1.163 161 A HN 0.299 nan 8.150 nan 0.000 0.510 162 D N 1.698 121.796 120.400 -0.503 0.000 2.485 162 D HA 0.274 4.918 4.640 0.007 0.000 0.221 162 D C 0.249 176.456 176.300 -0.156 0.000 1.112 162 D CA -0.206 53.649 54.000 -0.241 0.000 0.911 162 D CB 0.125 40.942 40.800 0.028 0.000 1.019 162 D HN 0.540 nan 8.370 nan 0.000 0.516 163 Y N 1.930 122.295 120.300 0.108 0.000 2.337 163 Y HA -0.134 4.421 4.550 0.008 0.000 0.293 163 Y C 1.787 177.719 175.900 0.053 0.000 1.123 163 Y CA 0.243 58.412 58.100 0.115 0.000 1.201 163 Y CB -0.159 38.349 38.460 0.080 0.000 1.011 163 Y HN 0.463 nan 8.280 nan 0.000 0.545 164 Y N 0.495 120.792 120.300 -0.005 0.000 2.097 164 Y HA -0.320 4.233 4.550 0.005 0.000 0.282 164 Y C 2.411 178.122 175.900 -0.315 0.000 1.152 164 Y CA 1.935 59.916 58.100 -0.200 0.000 1.136 164 Y CB -0.531 37.715 38.460 -0.357 0.000 0.975 164 Y HN 0.147 nan 8.280 nan 0.000 0.498 165 H N -1.245 117.748 119.070 -0.128 0.000 2.502 165 H HA -0.029 4.533 4.556 0.009 0.000 0.283 165 H C 2.117 177.319 175.328 -0.210 0.000 1.015 165 H CA 1.499 57.269 56.048 -0.463 0.000 1.298 165 H CB -0.448 28.989 29.762 -0.542 0.000 1.411 165 H HN 0.379 nan 8.280 nan 0.000 0.556 166 T N 0.697 115.332 114.554 0.135 0.000 2.708 166 T HA -0.167 4.187 4.350 0.007 0.000 0.266 166 T C 1.943 176.737 174.700 0.156 0.000 1.037 166 T CA 1.583 63.829 62.100 0.243 0.000 1.146 166 T CB 0.065 69.186 68.868 0.421 0.000 0.865 166 T HN 0.528 nan 8.240 nan 0.000 0.435 167 E N 0.659 120.892 120.200 0.056 0.000 2.031 167 E HA -0.152 4.202 4.350 0.007 0.000 0.193 167 E C 2.273 178.800 176.600 -0.121 0.000 0.994 167 E CA 1.027 57.415 56.400 -0.021 0.000 0.800 167 E CB -0.272 29.378 29.700 -0.083 0.000 0.752 167 E HN 0.339 nan 8.360 nan 0.000 0.447 168 L N 0.389 121.409 121.223 -0.339 0.000 1.989 168 L HA -0.193 4.151 4.340 0.007 0.000 0.211 168 L C 2.212 179.006 176.870 -0.127 0.000 1.071 168 L CA 1.851 56.469 54.840 -0.370 0.000 0.749 168 L CB -0.532 41.133 42.059 -0.656 0.000 0.890 168 L HN 0.341 nan 8.230 nan 0.000 0.431 169 W N -1.257 120.049 121.300 0.010 0.000 2.436 169 W HA -0.088 4.573 4.660 0.001 0.000 0.284 169 W C 2.382 178.920 176.519 0.032 0.000 1.225 169 W CA 0.479 57.838 57.345 0.024 0.000 1.271 169 W CB -0.732 28.735 29.460 0.013 0.000 1.114 169 W HN 0.235 nan 8.180 nan 0.000 0.559 170 M N 0.189 119.922 119.600 0.221 0.000 2.254 170 M HA -0.089 4.396 4.480 0.007 0.000 0.265 170 M C 1.801 178.195 176.300 0.156 0.000 1.066 170 M CA 1.216 56.625 55.300 0.183 0.000 1.123 170 M CB -1.166 31.540 32.600 0.176 0.000 1.388 170 M HN -0.002 nan 8.290 nan 0.000 0.425 171 E N -0.110 120.155 120.200 0.109 0.000 2.072 171 E HA -0.234 4.121 4.350 0.007 0.000 0.191 171 E C 1.929 178.585 176.600 0.093 0.000 0.985 171 E CA 1.142 57.588 56.400 0.076 0.000 0.801 171 E CB -0.240 29.474 29.700 0.024 0.000 0.750 171 E HN 0.477 nan 8.360 nan 0.000 0.452 172 Q N 1.203 121.079 119.800 0.128 0.000 2.096 172 Q HA -0.120 4.224 4.340 0.007 0.000 0.204 172 Q C 1.956 178.042 176.000 0.143 0.000 0.982 172 Q CA 2.028 57.919 55.803 0.146 0.000 0.850 172 Q CB -0.420 28.450 28.738 0.220 0.000 0.901 172 Q HN 0.204 nan 8.270 nan 0.000 0.422 173 A N 0.180 123.101 122.820 0.169 0.000 1.908 173 A HA -0.155 4.170 4.320 0.007 0.000 0.218 173 A C 2.062 179.715 177.584 0.116 0.000 1.181 173 A CA 1.554 53.687 52.037 0.160 0.000 0.627 173 A CB -0.938 18.200 19.000 0.231 0.000 0.818 173 A HN 0.485 nan 8.150 nan 0.000 0.445 174 L N -0.338 120.952 121.223 0.112 0.000 2.046 174 L HA -0.116 4.228 4.340 0.007 0.000 0.208 174 L C 2.480 179.383 176.870 0.054 0.000 1.077 174 L CA 2.355 57.243 54.840 0.080 0.000 0.747 174 L CB -0.544 41.562 42.059 0.078 0.000 0.896 174 L HN 0.466 nan 8.230 nan 0.000 0.432 175 R N -1.296 119.235 120.500 0.052 0.000 2.073 175 R HA -0.182 4.163 4.340 0.007 0.000 0.234 175 R C 2.300 178.612 176.300 0.020 0.000 1.134 175 R CA 1.563 57.680 56.100 0.028 0.000 0.952 175 R CB -0.146 30.168 30.300 0.023 0.000 0.850 175 R HN 0.423 nan 8.270 nan 0.000 0.433 176 Q N 0.534 120.358 119.800 0.040 0.000 2.050 176 Q HA -0.166 4.178 4.340 0.007 0.000 0.202 176 Q C 2.287 178.304 176.000 0.029 0.000 0.980 176 Q CA 1.438 57.263 55.803 0.037 0.000 0.840 176 Q CB -0.321 28.467 28.738 0.082 0.000 0.898 176 Q HN 0.431 nan 8.270 nan 0.000 0.424 177 L N 0.916 122.159 121.223 0.033 0.000 2.012 177 L HA -0.224 4.120 4.340 0.007 0.000 0.210 177 L C 1.899 178.777 176.870 0.013 0.000 1.073 177 L CA 1.300 56.152 54.840 0.021 0.000 0.748 177 L CB -0.564 41.508 42.059 0.020 0.000 0.891 177 L HN 0.150 nan 8.230 nan 0.000 0.431 178 D N -0.037 120.371 120.400 0.014 0.000 2.178 178 D HA -0.165 4.480 4.640 0.007 0.000 0.202 178 D C 1.971 178.271 176.300 0.000 0.000 0.974 178 D CA 0.953 54.957 54.000 0.007 0.000 0.841 178 D CB -0.092 40.713 40.800 0.008 0.000 0.953 178 D HN 0.423 nan 8.370 nan 0.000 0.478 179 E N -0.212 119.985 120.200 -0.004 0.000 2.409 179 E HA 0.044 4.399 4.350 0.007 0.000 0.198 179 E C 1.084 177.681 176.600 -0.005 0.000 1.024 179 E CA 0.533 56.926 56.400 -0.013 0.000 0.861 179 E CB 0.105 29.787 29.700 -0.030 0.000 0.788 179 E HN 0.318 nan 8.360 nan 0.000 0.521 180 G N 2.295 111.096 108.800 0.002 0.000 2.130 180 G HA2 -0.299 3.666 3.960 0.007 0.000 0.216 180 G HA3 -0.299 3.666 3.960 0.007 0.000 0.216 180 G C -0.090 174.816 174.900 0.010 0.000 0.999 180 G CA 0.093 45.196 45.100 0.004 0.000 0.686 180 G HN 0.323 nan 8.290 nan 0.000 0.515 181 E N 0.209 120.418 120.200 0.016 0.000 2.493 181 E HA 0.238 4.593 4.350 0.007 0.000 0.255 181 E C 0.863 177.473 176.600 0.016 0.000 0.999 181 E CA -0.312 56.103 56.400 0.026 0.000 0.934 181 E CB 0.146 29.872 29.700 0.044 0.000 0.940 181 E HN 0.429 nan 8.360 nan 0.000 0.473 182 I N 3.697 124.276 120.570 0.015 0.000 2.533 182 I HA 0.031 4.205 4.170 0.007 0.000 0.284 182 I C 0.498 176.615 176.117 0.001 0.000 1.109 182 I CA 0.570 61.873 61.300 0.005 0.000 1.412 182 I CB 0.916 38.919 38.000 0.005 0.000 1.396 182 I HN 0.302 nan 8.210 nan 0.000 0.543 183 S N 2.532 118.225 115.700 -0.012 0.000 2.543 183 S HA 0.257 4.731 4.470 0.007 0.000 0.274 183 S C 0.637 175.210 174.600 -0.046 0.000 1.149 183 S CA -0.282 57.903 58.200 -0.025 0.000 0.866 183 S CB 1.429 64.614 63.200 -0.026 0.000 1.111 183 S HN 0.769 nan 8.310 nan 0.000 0.457 184 T N 1.142 115.659 114.554 -0.060 0.000 2.951 184 T HA 0.083 4.437 4.350 0.007 0.000 0.268 184 T C 1.129 175.751 174.700 -0.130 0.000 1.073 184 T CA 1.027 63.080 62.100 -0.078 0.000 1.134 184 T CB -0.812 68.012 68.868 -0.073 0.000 0.884 184 T HN 0.708 nan 8.240 nan 0.000 0.479 185 I N 1.829 122.292 120.570 -0.179 0.000 2.634 185 I HA 0.368 4.542 4.170 0.007 0.000 0.284 185 I C -0.229 175.769 176.117 -0.198 0.000 1.124 185 I CA -0.798 60.316 61.300 -0.310 0.000 1.417 185 I CB 0.593 38.269 38.000 -0.541 0.000 1.396 185 I HN 0.140 nan 8.210 nan 0.000 0.571 186 D N 5.378 125.657 120.400 -0.202 0.000 2.252 186 D HA 0.168 4.813 4.640 0.007 0.000 0.245 186 D C 0.333 176.601 176.300 -0.053 0.000 1.009 186 D CA -0.670 53.274 54.000 -0.095 0.000 0.870 186 D CB 1.969 42.730 40.800 -0.065 0.000 1.251 186 D HN 0.831 nan 8.370 nan 0.000 0.460 187 K N 1.816 122.206 120.400 -0.016 0.000 2.097 187 K HA -0.155 4.170 4.320 0.007 0.000 0.206 187 K C 1.963 178.578 176.600 0.025 0.000 1.049 187 K CA 1.746 58.042 56.287 0.014 0.000 0.933 187 K CB -0.269 32.237 32.500 0.011 0.000 0.717 187 K HN 0.369 nan 8.250 nan 0.000 0.442 188 V N -0.343 119.572 119.914 0.002 0.000 2.407 188 V HA -0.198 3.926 4.120 0.007 0.000 0.248 188 V C 1.733 177.834 176.094 0.011 0.000 1.055 188 V CA 2.287 64.568 62.300 -0.032 0.000 1.049 188 V CB -0.489 31.285 31.823 -0.083 0.000 0.662 188 V HN 0.343 nan 8.190 nan 0.000 0.455 189 S N 0.720 116.466 115.700 0.077 0.000 2.359 189 S HA -0.204 4.270 4.470 0.007 0.000 0.224 189 S C 2.057 176.897 174.600 0.401 0.000 1.035 189 S CA 1.873 60.203 58.200 0.218 0.000 1.018 189 S CB -0.712 62.593 63.200 0.174 0.000 0.876 189 S HN 0.880 nan 8.310 nan 0.000 0.448 190 V N 1.714 121.826 119.914 0.331 0.000 2.358 190 V HA -0.071 4.054 4.120 0.007 0.000 0.246 190 V C 1.968 178.221 176.094 0.265 0.000 1.047 190 V CA 1.384 63.917 62.300 0.388 0.000 1.035 190 V CB -0.616 31.401 31.823 0.323 0.000 0.658 190 V HN 0.321 nan 8.190 nan 0.000 0.452 191 L N 1.046 122.362 121.223 0.154 0.000 2.079 191 L HA -0.128 4.216 4.340 0.007 0.000 0.210 191 L C 2.324 179.255 176.870 0.102 0.000 1.081 191 L CA 2.422 57.323 54.840 0.102 0.000 0.752 191 L CB -1.530 40.550 42.059 0.036 0.000 0.896 191 L HN 0.555 nan 8.230 nan 0.000 0.433 192 D N -1.355 119.088 120.400 0.071 0.000 2.092 192 D HA -0.266 4.378 4.640 0.007 0.000 0.193 192 D C 2.180 178.495 176.300 0.026 0.000 0.994 192 D CA 1.690 55.691 54.000 0.002 0.000 0.828 192 D CB -0.105 40.664 40.800 -0.051 0.000 0.963 192 D HN 0.376 nan 8.370 nan 0.000 0.450 193 Y N -0.439 119.912 120.300 0.084 0.000 2.263 193 Y HA -0.008 4.548 4.550 0.009 0.000 0.292 193 Y C 2.087 178.107 175.900 0.200 0.000 1.130 193 Y CA 0.541 58.684 58.100 0.072 0.000 1.179 193 Y CB -0.270 38.173 38.460 -0.028 0.000 0.998 193 Y HN 0.050 nan 8.280 nan 0.000 0.532 194 L N -0.196 121.215 121.223 0.313 0.000 2.072 194 L HA -0.162 4.182 4.340 0.007 0.000 0.205 194 L C 2.543 179.536 176.870 0.206 0.000 1.079 194 L CA 2.043 57.024 54.840 0.235 0.000 0.752 194 L CB -1.079 41.084 42.059 0.173 0.000 0.906 194 L HN 0.255 nan 8.230 nan 0.000 0.436 195 S N -1.517 114.306 115.700 0.205 0.000 2.356 195 S HA -0.317 4.158 4.470 0.007 0.000 0.223 195 S C 2.154 176.913 174.600 0.265 0.000 1.032 195 S CA 1.476 59.796 58.200 0.200 0.000 1.005 195 S CB -1.403 61.938 63.200 0.235 0.000 0.867 195 S HN 0.541 nan 8.310 nan 0.000 0.449 196 Y N 2.788 123.231 120.300 0.238 0.000 2.097 196 Y HA -0.082 4.472 4.550 0.007 0.000 0.282 196 Y C 2.809 178.858 175.900 0.249 0.000 1.152 196 Y CA 1.371 59.662 58.100 0.318 0.000 1.136 196 Y CB -1.027 37.592 38.460 0.266 0.000 0.975 196 Y HN 0.351 nan 8.280 nan 0.000 0.498 197 A N -0.871 122.176 122.820 0.377 0.000 1.940 197 A HA -0.200 4.125 4.320 0.007 0.000 0.219 197 A C 2.354 179.965 177.584 0.045 0.000 1.176 197 A CA 2.120 54.315 52.037 0.262 0.000 0.631 197 A CB -1.353 17.870 19.000 0.371 0.000 0.814 197 A HN 0.364 nan 8.150 nan 0.000 0.446 198 V N -1.083 118.859 119.914 0.045 0.000 2.307 198 V HA -0.264 3.861 4.120 0.007 0.000 0.245 198 V C 2.412 178.439 176.094 -0.112 0.000 1.045 198 V CA 1.998 64.282 62.300 -0.026 0.000 1.024 198 V CB -1.029 30.788 31.823 -0.010 0.000 0.651 198 V HN 0.809 nan 8.190 nan 0.000 0.449 199 Y N 0.982 121.107 120.300 -0.293 0.000 2.165 199 Y HA -0.260 4.295 4.550 0.007 0.000 0.286 199 Y C 2.480 178.178 175.900 -0.336 0.000 1.155 199 Y CA 1.843 59.703 58.100 -0.400 0.000 1.164 199 Y CB -0.421 37.709 38.460 -0.549 0.000 0.978 199 Y HN 0.192 nan 8.280 nan 0.000 0.513 200 Q N 0.475 119.762 119.800 -0.855 0.000 2.364 200 Q HA -0.176 4.168 4.340 0.007 0.000 0.209 200 Q C 1.530 177.241 176.000 -0.482 0.000 0.977 200 Q CA 1.567 56.788 55.803 -0.969 0.000 0.885 200 Q CB -0.138 27.883 28.738 -1.195 0.000 0.941 200 Q HN 0.754 nan 8.270 nan 0.000 0.464 201 Q N -1.500 118.122 119.800 -0.296 0.000 2.280 201 Q HA 0.181 4.526 4.340 0.007 0.000 0.201 201 Q C 0.683 176.594 176.000 -0.148 0.000 0.890 201 Q CA 0.374 56.091 55.803 -0.144 0.000 0.947 201 Q CB 0.946 29.659 28.738 -0.041 0.000 1.081 201 Q HN 0.473 nan 8.270 nan 0.000 0.502 202 G N 1.318 109.990 108.800 -0.214 0.000 2.179 202 G HA2 -0.214 3.751 3.960 0.007 0.000 0.220 202 G HA3 -0.214 3.751 3.960 0.007 0.000 0.220 202 G C -0.100 174.725 174.900 -0.125 0.000 0.990 202 G CA -0.017 44.986 45.100 -0.163 0.000 0.646 202 G HN 0.336 nan 8.290 nan 0.000 0.517 203 D N 1.542 121.869 120.400 -0.123 0.000 2.522 203 D HA 0.371 5.015 4.640 0.007 0.000 0.218 203 D C 1.859 178.077 176.300 -0.136 0.000 1.149 203 D CA -0.589 53.350 54.000 -0.102 0.000 0.981 203 D CB -0.073 40.681 40.800 -0.076 0.000 1.041 203 D HN 0.063 nan 8.370 nan 0.000 0.518 204 L N 1.941 123.080 121.223 -0.139 0.000 2.093 204 L HA -0.114 4.231 4.340 0.007 0.000 0.208 204 L C 1.679 178.451 176.870 -0.163 0.000 1.085 204 L CA 1.253 55.974 54.840 -0.198 0.000 0.755 204 L CB -0.420 41.563 42.059 -0.126 0.000 0.904 204 L HN 0.416 nan 8.230 nan 0.000 0.435 205 D N -0.139 120.205 120.400 -0.092 0.000 2.106 205 D HA -0.256 4.389 4.640 0.007 0.000 0.191 205 D C 2.110 178.377 176.300 -0.054 0.000 0.997 205 D CA 1.338 55.304 54.000 -0.057 0.000 0.834 205 D CB 0.194 40.970 40.800 -0.039 0.000 0.956 205 D HN 0.266 nan 8.370 nan 0.000 0.448 206 K N 0.687 121.050 120.400 -0.063 0.000 2.057 206 K HA -0.111 4.213 4.320 0.007 0.000 0.207 206 K C 2.143 178.710 176.600 -0.055 0.000 1.049 206 K CA 1.030 57.290 56.287 -0.045 0.000 0.931 206 K CB -0.051 32.426 32.500 -0.039 0.000 0.714 206 K HN -0.023 nan 8.250 nan 0.000 0.440 207 A N 1.332 124.069 122.820 -0.137 0.000 1.908 207 A HA -0.192 4.133 4.320 0.007 0.000 0.218 207 A C 2.038 179.583 177.584 -0.064 0.000 1.181 207 A CA 1.362 53.276 52.037 -0.206 0.000 0.627 207 A CB -0.558 18.058 19.000 -0.639 0.000 0.818 207 A HN 0.346 nan 8.150 nan 0.000 0.445 208 L N -0.549 120.642 121.223 -0.053 0.000 2.056 208 L HA -0.057 4.288 4.340 0.007 0.000 0.207 208 L C 2.352 179.279 176.870 0.095 0.000 1.078 208 L CA 1.954 56.870 54.840 0.127 0.000 0.749 208 L CB -0.481 41.631 42.059 0.088 0.000 0.901 208 L HN 0.505 nan 8.230 nan 0.000 0.433 209 L N -1.684 119.565 121.223 0.042 0.000 2.017 209 L HA -0.217 4.127 4.340 0.007 0.000 0.208 209 L C 2.279 179.177 176.870 0.046 0.000 1.073 209 L CA 1.338 56.200 54.840 0.037 0.000 0.745 209 L CB -0.313 41.756 42.059 0.017 0.000 0.894 209 L HN 0.228 nan 8.230 nan 0.000 0.432 210 L N 0.058 121.312 121.223 0.050 0.000 2.083 210 L HA -0.184 4.161 4.340 0.007 0.000 0.209 210 L C 2.616 179.531 176.870 0.075 0.000 1.083 210 L CA 2.108 56.984 54.840 0.059 0.000 0.752 210 L CB -1.642 40.457 42.059 0.067 0.000 0.899 210 L HN 0.324 nan 8.230 nan 0.000 0.433 211 T N -0.754 113.873 114.554 0.121 0.000 2.720 211 T HA -0.221 4.133 4.350 0.007 0.000 0.268 211 T C 1.957 176.700 174.700 0.070 0.000 1.037 211 T CA 1.399 63.575 62.100 0.128 0.000 1.144 211 T CB -0.047 68.963 68.868 0.236 0.000 0.864 211 T HN 0.306 nan 8.240 nan 0.000 0.444 212 K N 0.524 120.965 120.400 0.069 0.000 2.155 212 K HA 0.038 4.363 4.320 0.007 0.000 0.203 212 K C 2.415 179.032 176.600 0.029 0.000 1.052 212 K CA 0.822 57.137 56.287 0.046 0.000 0.948 212 K CB -0.025 32.503 32.500 0.046 0.000 0.728 212 K HN 0.170 nan 8.250 nan 0.000 0.448 213 K N 1.210 121.627 120.400 0.029 0.000 2.026 213 K HA -0.084 4.240 4.320 0.007 0.000 0.208 213 K C 2.047 178.650 176.600 0.005 0.000 1.048 213 K CA 0.868 57.166 56.287 0.018 0.000 0.929 213 K CB -0.094 32.419 32.500 0.022 0.000 0.713 213 K HN 0.063 nan 8.250 nan 0.000 0.439 214 L N 0.921 122.141 121.223 -0.006 0.000 1.989 214 L HA -0.233 4.111 4.340 0.007 0.000 0.211 214 L C 1.940 178.783 176.870 -0.046 0.000 1.071 214 L CA 1.487 56.295 54.840 -0.053 0.000 0.749 214 L CB -0.175 41.819 42.059 -0.108 0.000 0.890 214 L HN 0.224 nan 8.230 nan 0.000 0.431 215 L N -0.607 120.606 121.223 -0.016 0.000 2.275 215 L HA -0.192 4.152 4.340 0.007 0.000 0.215 215 L C 2.475 179.353 176.870 0.013 0.000 1.119 215 L CA 0.889 55.734 54.840 0.009 0.000 0.790 215 L CB -0.540 41.534 42.059 0.025 0.000 0.919 215 L HN 0.344 nan 8.230 nan 0.000 0.443 216 E N 0.060 120.266 120.200 0.010 0.000 2.077 216 E HA -0.205 4.149 4.350 0.007 0.000 0.193 216 E C 2.171 178.776 176.600 0.008 0.000 0.989 216 E CA 1.026 57.433 56.400 0.010 0.000 0.800 216 E CB 0.079 29.785 29.700 0.010 0.000 0.746 216 E HN 0.350 nan 8.360 nan 0.000 0.452 217 L N 0.350 121.575 121.223 0.002 0.000 2.179 217 L HA -0.022 4.322 4.340 0.007 0.000 0.208 217 L C 0.794 177.670 176.870 0.009 0.000 1.096 217 L CA 1.126 55.968 54.840 0.003 0.000 0.779 217 L CB -0.329 41.728 42.059 -0.004 0.000 0.922 217 L HN 0.037 nan 8.230 nan 0.000 0.443 218 D N -1.047 119.360 120.400 0.011 0.000 2.405 218 D HA 0.217 4.861 4.640 0.007 0.000 0.264 218 D C -1.939 174.394 176.300 0.056 0.000 1.240 218 D CA -1.790 52.234 54.000 0.040 0.000 0.893 218 D CB 1.459 42.297 40.800 0.063 0.000 1.198 218 D HN -0.112 nan 8.370 nan 0.000 0.514 219 P HA -0.054 nan 4.420 nan 0.000 0.222 219 P C 0.710 178.039 177.300 0.048 0.000 1.147 219 P CA 0.800 63.923 63.100 0.038 0.000 0.790 219 P CB 0.589 32.304 31.700 0.025 0.000 0.780 220 E N -2.799 117.434 120.200 0.055 0.000 2.472 220 E HA 0.019 4.373 4.350 0.007 0.000 0.196 220 E C 0.118 176.746 176.600 0.047 0.000 1.033 220 E CA -0.154 56.268 56.400 0.038 0.000 0.886 220 E CB -1.217 28.494 29.700 0.018 0.000 0.944 220 E HN 0.332 nan 8.360 nan 0.000 0.492 221 H N 0.905 119.967 119.070 -0.013 0.000 3.231 221 H HA -0.109 4.451 4.556 0.008 0.000 0.280 221 H C 1.418 176.727 175.328 -0.032 0.000 0.901 221 H CA 0.800 56.836 56.048 -0.020 0.000 1.414 221 H CB 0.419 30.173 29.762 -0.014 0.000 1.433 221 H HN 0.090 nan 8.280 nan 0.000 0.549 222 Q N 4.158 123.783 119.800 -0.291 0.000 1.993 222 Q HA -0.227 4.117 4.340 0.007 0.000 0.202 222 Q C 2.332 178.249 176.000 -0.138 0.000 0.984 222 Q CA 1.936 57.622 55.803 -0.194 0.000 0.837 222 Q CB -0.008 28.603 28.738 -0.211 0.000 0.902 222 Q HN 0.795 nan 8.270 nan 0.000 0.423 223 R N -0.532 119.854 120.500 -0.190 0.000 2.120 223 R HA -0.104 4.240 4.340 0.007 0.000 0.234 223 R C 1.946 178.268 176.300 0.037 0.000 1.123 223 R CA 1.273 57.333 56.100 -0.066 0.000 0.975 223 R CB -0.259 30.005 30.300 -0.061 0.000 0.866 223 R HN 0.303 nan 8.270 nan 0.000 0.446 224 A N 0.865 123.848 122.820 0.271 0.000 1.970 224 A HA -0.075 4.249 4.320 0.007 0.000 0.216 224 A C 1.732 179.338 177.584 0.037 0.000 1.170 224 A CA 1.092 53.214 52.037 0.142 0.000 0.645 224 A CB -0.449 18.620 19.000 0.116 0.000 0.816 224 A HN 0.416 nan 8.150 nan 0.000 0.447 225 N N 0.270 118.996 118.700 0.044 0.000 2.120 225 N HA -0.143 4.601 4.740 0.007 0.000 0.188 225 N C 1.913 177.395 175.510 -0.047 0.000 1.024 225 N CA 1.516 54.566 53.050 -0.001 0.000 0.852 225 N CB -0.458 38.030 38.487 0.002 0.000 1.003 225 N HN 0.483 nan 8.380 nan 0.000 0.424 226 G N 1.168 109.922 108.800 -0.077 0.000 2.418 226 G HA2 -0.232 3.733 3.960 0.007 0.000 0.217 226 G HA3 -0.232 3.733 3.960 0.007 0.000 0.217 226 G C 1.433 176.219 174.900 -0.190 0.000 1.158 226 G CA 0.658 45.685 45.100 -0.121 0.000 0.771 226 G HN 0.413 nan 8.290 nan 0.000 0.545 227 N N -0.144 118.389 118.700 -0.279 0.000 2.166 227 N HA -0.104 4.641 4.740 0.007 0.000 0.186 227 N C 2.068 177.240 175.510 -0.562 0.000 1.019 227 N CA 0.684 53.366 53.050 -0.613 0.000 0.856 227 N CB -0.133 38.012 38.487 -0.570 0.000 0.993 227 N HN 0.211 nan 8.380 nan 0.000 0.426 228 L N 2.039 123.145 121.223 -0.196 0.000 1.971 228 L HA -0.216 4.128 4.340 0.007 0.000 0.215 228 L C 1.873 178.730 176.870 -0.023 0.000 1.072 228 L CA 1.834 56.649 54.840 -0.042 0.000 0.758 228 L CB -0.360 41.702 42.059 0.004 0.000 0.889 228 L HN 0.023 nan 8.230 nan 0.000 0.433 229 K N -1.858 118.523 120.400 -0.030 0.000 2.057 229 K HA -0.242 4.082 4.320 0.007 0.000 0.207 229 K C 2.173 178.809 176.600 0.059 0.000 1.049 229 K CA 2.021 58.320 56.287 0.020 0.000 0.931 229 K CB -0.517 31.985 32.500 0.005 0.000 0.714 229 K HN 0.446 nan 8.250 nan 0.000 0.440 230 Y N 0.662 120.849 120.300 -0.188 0.000 2.163 230 Y HA -0.199 4.356 4.550 0.007 0.000 0.288 230 Y C 1.869 177.774 175.900 0.008 0.000 1.136 230 Y CA 1.454 59.450 58.100 -0.174 0.000 1.147 230 Y CB -0.241 38.000 38.460 -0.366 0.000 0.987 230 Y HN -0.059 nan 8.280 nan 0.000 0.509 231 F N 0.713 120.624 119.950 -0.065 0.000 2.102 231 F HA -0.234 4.297 4.527 0.007 0.000 0.298 231 F C 2.379 178.136 175.800 -0.073 0.000 1.105 231 F CA 1.296 59.212 58.000 -0.139 0.000 1.239 231 F CB -0.419 38.549 39.000 -0.053 0.000 0.991 231 F HN 0.095 nan 8.300 nan 0.000 0.474 232 E N -0.448 119.852 120.200 0.167 0.000 2.118 232 E HA -0.285 4.070 4.350 0.007 0.000 0.195 232 E C 1.850 178.495 176.600 0.075 0.000 0.992 232 E CA 1.530 57.989 56.400 0.100 0.000 0.804 232 E CB -0.394 29.358 29.700 0.086 0.000 0.741 232 E HN 0.526 nan 8.360 nan 0.000 0.458 233 Y N 1.030 121.312 120.300 -0.030 0.000 2.242 233 Y HA -0.170 4.385 4.550 0.007 0.000 0.291 233 Y C 1.992 177.852 175.900 -0.067 0.000 1.137 233 Y CA 1.278 59.352 58.100 -0.044 0.000 1.181 233 Y CB 0.020 38.455 38.460 -0.042 0.000 0.989 233 Y HN -0.058 nan 8.280 nan 0.000 0.527 234 I N -0.378 120.205 120.570 0.021 0.000 2.202 234 I HA -0.359 3.816 4.170 0.007 0.000 0.242 234 I C 2.265 178.342 176.117 -0.068 0.000 1.091 234 I CA 1.638 62.915 61.300 -0.038 0.000 1.368 234 I CB -0.328 37.634 38.000 -0.064 0.000 1.058 234 I HN 0.276 nan 8.210 nan 0.000 0.410 235 M N 0.220 119.794 119.600 -0.043 0.000 2.229 235 M HA -0.107 4.378 4.480 0.007 0.000 0.264 235 M C 2.463 178.720 176.300 -0.072 0.000 1.063 235 M CA 1.577 56.851 55.300 -0.044 0.000 1.114 235 M CB -0.534 32.056 32.600 -0.017 0.000 1.387 235 M HN 0.259 nan 8.290 nan 0.000 0.420 236 A N 0.530 123.286 122.820 -0.106 0.000 2.070 236 A HA -0.052 4.272 4.320 0.007 0.000 0.220 236 A C 1.420 178.907 177.584 -0.162 0.000 1.159 236 A CA 0.983 52.940 52.037 -0.133 0.000 0.656 236 A CB -0.343 18.558 19.000 -0.165 0.000 0.800 236 A HN 0.332 nan 8.150 nan 0.000 0.453 237 K N 0.000 120.284 120.400 -0.193 0.000 2.780 237 K HA 0.000 4.324 4.320 0.007 0.000 0.191 237 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 237 K CB 0.000 32.410 32.500 -0.149 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543