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 3coa_1_F DATA FIRST_RESID 155 DATA SEQUENCE SRRNAWGNLS YADLITKAIE SSAEKRLTLS QIYEWMVKSV PYFKDKGDSN DATA SEQUENCE SSAGWKNSIR HNLSLHSKFI RVQNEGTGKS SWWMLNP 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 155 S HA 0.000 nan 4.470 nan 0.000 0.327 155 S C 0.000 174.543 174.600 -0.095 0.000 1.055 155 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 155 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 156 R N 1.333 121.755 120.500 -0.130 0.000 2.409 156 R HA 0.511 4.835 4.340 -0.027 0.000 0.313 156 R C 0.792 176.953 176.300 -0.231 0.000 0.953 156 R CA -0.695 55.293 56.100 -0.187 0.000 0.849 156 R CB 1.359 31.522 30.300 -0.229 0.000 1.171 156 R HN 0.147 nan 8.270 nan 0.000 0.458 157 R N 1.343 121.704 120.500 -0.232 0.000 2.096 157 R HA -0.104 4.220 4.340 -0.027 0.000 0.240 157 R C 0.281 176.360 176.300 -0.369 0.000 1.139 157 R CA 1.582 57.540 56.100 -0.237 0.000 0.952 157 R CB 0.200 30.387 30.300 -0.190 0.000 0.854 157 R HN 0.549 nan 8.270 nan 0.000 0.436 158 N N -2.417 115.914 118.700 -0.615 0.000 2.653 158 N HA 0.189 4.912 4.740 -0.027 0.000 0.294 158 N C 0.173 175.105 175.510 -0.964 0.000 1.305 158 N CA 0.178 52.648 53.050 -0.967 0.000 0.827 158 N CB 1.109 38.468 38.487 -1.879 0.000 1.415 158 N HN 0.007 nan 8.380 nan 0.000 0.546 159 A N 0.085 122.288 122.820 -1.028 0.000 1.972 159 A HA -0.139 4.165 4.320 -0.027 0.000 0.219 159 A C 1.485 178.572 177.584 -0.829 0.000 1.169 159 A CA 1.468 52.986 52.037 -0.866 0.000 0.635 159 A CB -0.857 17.514 19.000 -1.050 0.000 0.810 159 A HN 0.846 nan 8.150 nan 0.000 0.446 160 W N -1.882 119.029 121.300 -0.649 0.000 3.139 160 W HA 0.477 5.122 4.660 -0.025 0.000 0.260 160 W C 0.623 177.051 176.519 -0.152 0.000 1.312 160 W CA 0.075 57.209 57.345 -0.352 0.000 1.606 160 W CB -0.470 28.888 29.460 -0.171 0.000 1.118 160 W HN 0.598 nan 8.180 nan 0.000 0.675 161 G N 0.618 109.109 108.800 -0.516 0.000 2.320 161 G HA2 -0.183 3.760 3.960 -0.027 0.000 0.274 161 G HA3 -0.183 3.760 3.960 -0.027 0.000 0.274 161 G C -0.064 174.649 174.900 -0.312 0.000 1.324 161 G CA -0.140 44.815 45.100 -0.242 0.000 0.957 161 G HN -0.038 nan 8.290 nan 0.000 0.481 162 N N -0.005 118.629 118.700 -0.110 0.000 2.353 162 N HA 0.170 4.894 4.740 -0.027 0.000 0.185 162 N C 0.833 176.355 175.510 0.021 0.000 1.098 162 N CA 0.214 53.215 53.050 -0.083 0.000 0.872 162 N CB 0.177 38.637 38.487 -0.044 0.000 0.970 162 N HN 0.421 nan 8.380 nan 0.000 0.467 163 L N 1.448 122.758 121.223 0.145 0.000 2.349 163 L HA 0.199 4.522 4.340 -0.027 0.000 0.275 163 L C 1.018 178.114 176.870 0.376 0.000 1.115 163 L CA -0.417 54.565 54.840 0.237 0.000 0.820 163 L CB 0.798 43.020 42.059 0.271 0.000 1.135 163 L HN 0.060 nan 8.230 nan 0.000 0.445 164 S N 1.274 117.131 115.700 0.262 0.000 2.624 164 S HA 0.117 4.571 4.470 -0.027 0.000 0.263 164 S C 0.981 175.751 174.600 0.282 0.000 1.287 164 S CA -0.397 57.976 58.200 0.289 0.000 0.990 164 S CB 0.454 63.775 63.200 0.202 0.000 0.950 164 S HN 0.485 nan 8.310 nan 0.000 0.561 165 Y N 0.630 121.101 120.300 0.285 0.000 2.207 165 Y HA -0.134 4.401 4.550 -0.026 0.000 0.287 165 Y C 2.825 178.789 175.900 0.107 0.000 1.156 165 Y CA 1.477 59.639 58.100 0.103 0.000 1.182 165 Y CB -0.707 37.817 38.460 0.106 0.000 0.979 165 Y HN 0.847 nan 8.280 nan 0.000 0.521 166 A N 0.093 123.119 122.820 0.343 0.000 1.902 166 A HA -0.196 4.108 4.320 -0.027 0.000 0.217 166 A C 1.835 179.597 177.584 0.296 0.000 1.181 166 A CA 1.976 54.235 52.037 0.371 0.000 0.623 166 A CB -0.583 18.555 19.000 0.230 0.000 0.818 166 A HN 0.363 nan 8.150 nan 0.000 0.443 167 D N 0.177 120.693 120.400 0.193 0.000 2.144 167 D HA -0.104 4.520 4.640 -0.027 0.000 0.199 167 D C 1.967 178.337 176.300 0.116 0.000 0.984 167 D CA 0.993 55.077 54.000 0.141 0.000 0.834 167 D CB -0.336 40.544 40.800 0.133 0.000 0.955 167 D HN 0.466 nan 8.370 nan 0.000 0.465 168 L N 0.465 121.764 121.223 0.127 0.000 2.046 168 L HA -0.118 4.206 4.340 -0.027 0.000 0.208 168 L C 2.550 179.365 176.870 -0.092 0.000 1.077 168 L CA 0.723 55.620 54.840 0.096 0.000 0.747 168 L CB -0.328 41.793 42.059 0.103 0.000 0.896 168 L HN -0.006 nan 8.230 nan 0.000 0.432 169 I N -0.616 119.915 120.570 -0.066 0.000 2.226 169 I HA -0.263 3.891 4.170 -0.027 0.000 0.245 169 I C 2.525 178.533 176.117 -0.183 0.000 1.100 169 I CA 1.375 62.543 61.300 -0.220 0.000 1.374 169 I CB -0.539 37.210 38.000 -0.417 0.000 1.057 169 I HN 0.244 nan 8.210 nan 0.000 0.413 170 T N 0.736 115.309 114.554 0.032 0.000 2.652 170 T HA -0.210 4.123 4.350 -0.027 0.000 0.267 170 T C 1.924 176.555 174.700 -0.116 0.000 1.039 170 T CA 1.449 63.592 62.100 0.071 0.000 1.153 170 T CB -0.184 68.758 68.868 0.123 0.000 0.863 170 T HN 0.294 nan 8.240 nan 0.000 0.428 171 K N 0.934 121.219 120.400 -0.190 0.000 2.103 171 K HA -0.008 4.295 4.320 -0.027 0.000 0.207 171 K C 2.646 178.830 176.600 -0.693 0.000 1.048 171 K CA 1.145 57.262 56.287 -0.283 0.000 0.930 171 K CB -0.303 32.125 32.500 -0.119 0.000 0.716 171 K HN 0.290 nan 8.250 nan 0.000 0.444 172 A N 1.574 123.654 122.820 -1.232 0.000 1.865 172 A HA -0.182 4.121 4.320 -0.027 0.000 0.217 172 A C 2.138 179.302 177.584 -0.700 0.000 1.191 172 A CA 1.453 52.485 52.037 -1.675 0.000 0.623 172 A CB -0.664 17.604 19.000 -1.220 0.000 0.826 172 A HN 0.182 nan 8.150 nan 0.000 0.444 173 I N -0.460 119.877 120.570 -0.388 0.000 2.226 173 I HA -0.272 3.882 4.170 -0.027 0.000 0.245 173 I C 2.436 178.475 176.117 -0.131 0.000 1.100 173 I CA 1.724 62.924 61.300 -0.166 0.000 1.374 173 I CB -0.518 37.457 38.000 -0.042 0.000 1.057 173 I HN 0.440 nan 8.210 nan 0.000 0.413 174 E N 0.435 120.553 120.200 -0.137 0.000 2.265 174 E HA -0.190 4.144 4.350 -0.027 0.000 0.196 174 E C 2.182 178.746 176.600 -0.060 0.000 0.996 174 E CA 1.457 57.812 56.400 -0.075 0.000 0.832 174 E CB -0.075 29.595 29.700 -0.051 0.000 0.756 174 E HN 0.525 nan 8.360 nan 0.000 0.491 175 S N 0.618 116.260 115.700 -0.098 0.000 2.489 175 S HA -0.063 4.391 4.470 -0.027 0.000 0.228 175 S C 1.153 175.765 174.600 0.022 0.000 0.995 175 S CA 0.213 58.416 58.200 0.005 0.000 0.934 175 S CB -0.171 63.092 63.200 0.105 0.000 0.771 175 S HN 0.139 nan 8.310 nan 0.000 0.522 176 S N 0.660 116.348 115.700 -0.020 0.000 2.565 176 S HA 0.714 5.168 4.470 -0.027 0.000 0.276 176 S C 1.201 175.791 174.600 -0.016 0.000 1.326 176 S CA -0.332 57.867 58.200 -0.002 0.000 1.045 176 S CB 1.321 64.511 63.200 -0.016 0.000 0.918 176 S HN 0.510 nan 8.310 nan 0.000 0.505 177 A N 1.900 124.712 122.820 -0.012 0.000 1.969 177 A HA -0.033 4.270 4.320 -0.027 0.000 0.218 177 A C 1.861 179.413 177.584 -0.054 0.000 1.169 177 A CA 1.099 53.122 52.037 -0.023 0.000 0.635 177 A CB -0.608 18.383 19.000 -0.016 0.000 0.810 177 A HN 0.942 nan 8.150 nan 0.000 0.445 178 E N -0.311 119.837 120.200 -0.088 0.000 2.479 178 E HA 0.023 4.356 4.350 -0.027 0.000 0.193 178 E C -0.459 176.059 176.600 -0.138 0.000 1.049 178 E CA -0.160 56.156 56.400 -0.139 0.000 0.870 178 E CB 0.153 29.714 29.700 -0.230 0.000 0.944 178 E HN 0.263 nan 8.360 nan 0.000 0.492 179 K N 0.614 120.960 120.400 -0.091 0.000 3.096 179 K HA -0.209 4.095 4.320 -0.027 0.000 0.266 179 K C -0.344 176.220 176.600 -0.061 0.000 1.043 179 K CA 0.950 57.199 56.287 -0.063 0.000 0.758 179 K CB -2.142 30.328 32.500 -0.049 0.000 1.260 179 K HN 0.541 nan 8.250 nan 0.000 0.481 180 R N -1.462 118.993 120.500 -0.075 0.000 2.644 180 R HA 0.712 5.035 4.340 -0.027 0.000 0.257 180 R C -1.208 175.154 176.300 0.104 0.000 1.082 180 R CA -1.161 54.933 56.100 -0.010 0.000 0.927 180 R CB 1.395 31.584 30.300 -0.184 0.000 1.258 180 R HN 0.009 nan 8.270 nan 0.000 0.459 181 L N 1.436 122.847 121.223 0.313 0.000 2.466 181 L HA 0.507 4.831 4.340 -0.027 0.000 0.258 181 L C 0.111 177.235 176.870 0.424 0.000 0.973 181 L CA -1.083 53.987 54.840 0.382 0.000 0.826 181 L CB 2.879 45.035 42.059 0.163 0.000 1.372 181 L HN 0.985 nan 8.230 nan 0.000 0.409 182 T N -1.510 113.207 114.554 0.271 0.000 2.766 182 T HA 0.175 4.508 4.350 -0.027 0.000 0.295 182 T C 0.943 175.681 174.700 0.063 0.000 1.024 182 T CA -0.539 61.593 62.100 0.053 0.000 1.018 182 T CB 1.057 69.814 68.868 -0.185 0.000 1.002 182 T HN 0.499 nan 8.240 nan 0.000 0.532 183 L N 1.091 122.330 121.223 0.028 0.000 2.042 183 L HA -0.050 4.273 4.340 -0.027 0.000 0.210 183 L C 2.788 179.298 176.870 -0.600 0.000 1.076 183 L CA 2.366 57.034 54.840 -0.286 0.000 0.749 183 L CB -1.348 40.553 42.059 -0.263 0.000 0.893 183 L HN 0.902 nan 8.230 nan 0.000 0.432 184 S N -1.288 114.190 115.700 -0.371 0.000 2.382 184 S HA -0.237 4.216 4.470 -0.027 0.000 0.228 184 S C 1.910 176.478 174.600 -0.053 0.000 1.027 184 S CA 1.604 59.670 58.200 -0.223 0.000 0.991 184 S CB -0.207 62.953 63.200 -0.067 0.000 0.823 184 S HN 0.722 nan 8.310 nan 0.000 0.469 185 Q N -0.122 119.668 119.800 -0.017 0.000 2.187 185 Q HA 0.100 4.423 4.340 -0.027 0.000 0.199 185 Q C 2.094 178.169 176.000 0.125 0.000 0.957 185 Q CA 1.144 57.001 55.803 0.090 0.000 0.857 185 Q CB -0.153 28.661 28.738 0.127 0.000 0.929 185 Q HN 0.576 nan 8.270 nan 0.000 0.453 186 I N -0.182 120.398 120.570 0.017 0.000 2.315 186 I HA -0.265 3.888 4.170 -0.027 0.000 0.248 186 I C 1.690 177.960 176.117 0.256 0.000 1.117 186 I CA 0.941 62.272 61.300 0.053 0.000 1.404 186 I CB -0.195 37.725 38.000 -0.133 0.000 1.071 186 I HN 0.175 nan 8.210 nan 0.000 0.419 187 Y N 1.339 121.736 120.300 0.162 0.000 2.145 187 Y HA -0.271 4.264 4.550 -0.025 0.000 0.286 187 Y C 3.028 179.095 175.900 0.278 0.000 1.145 187 Y CA 1.400 59.666 58.100 0.276 0.000 1.148 187 Y CB -1.440 37.102 38.460 0.137 0.000 0.981 187 Y HN 0.298 nan 8.280 nan 0.000 0.507 188 E N -0.469 119.952 120.200 0.368 0.000 2.085 188 E HA -0.288 4.045 4.350 -0.027 0.000 0.194 188 E C 2.009 178.737 176.600 0.213 0.000 0.994 188 E CA 1.531 58.080 56.400 0.247 0.000 0.801 188 E CB -1.751 28.064 29.700 0.192 0.000 0.743 188 E HN 0.697 nan 8.360 nan 0.000 0.453 189 W N 0.205 121.554 121.300 0.081 0.000 2.363 189 W HA -0.154 4.490 4.660 -0.027 0.000 0.296 189 W C 2.303 178.826 176.519 0.006 0.000 1.212 189 W CA 2.296 59.666 57.345 0.042 0.000 1.260 189 W CB 0.018 29.497 29.460 0.032 0.000 1.131 189 W HN 0.193 nan 8.180 nan 0.000 0.530 190 M N -0.454 119.287 119.600 0.235 0.000 2.067 190 M HA -0.193 4.271 4.480 -0.027 0.000 0.260 190 M C 1.887 178.037 176.300 -0.250 0.000 1.069 190 M CA 1.490 56.734 55.300 -0.093 0.000 1.117 190 M CB -1.588 30.823 32.600 -0.314 0.000 1.334 190 M HN -0.094 nan 8.290 nan 0.000 0.407 191 V N 0.999 120.841 119.914 -0.121 0.000 2.407 191 V HA -0.253 3.850 4.120 -0.027 0.000 0.248 191 V C 2.954 178.981 176.094 -0.110 0.000 1.055 191 V CA 2.541 64.795 62.300 -0.076 0.000 1.049 191 V CB -1.347 30.509 31.823 0.056 0.000 0.662 191 V HN 0.618 nan 8.190 nan 0.000 0.455 192 K N -1.108 119.201 120.400 -0.152 0.000 2.314 192 K HA 0.034 4.337 4.320 -0.027 0.000 0.198 192 K C 1.994 178.403 176.600 -0.317 0.000 1.045 192 K CA 1.378 57.555 56.287 -0.184 0.000 0.988 192 K CB -0.289 32.131 32.500 -0.134 0.000 0.783 192 K HN 0.530 nan 8.250 nan 0.000 0.484 193 S N -0.388 114.972 115.700 -0.568 0.000 2.506 193 S HA 0.210 4.664 4.470 -0.027 0.000 0.219 193 S C 0.239 174.550 174.600 -0.481 0.000 1.031 193 S CA 0.043 57.802 58.200 -0.735 0.000 0.911 193 S CB 0.816 62.981 63.200 -1.726 0.000 0.812 193 S HN 0.212 nan 8.310 nan 0.000 0.497 194 V N 4.694 124.414 119.914 -0.322 0.000 2.334 194 V HA 0.242 4.346 4.120 -0.027 0.000 0.281 194 V C -1.506 174.592 176.094 0.007 0.000 1.016 194 V CA -1.822 60.444 62.300 -0.057 0.000 0.832 194 V CB 1.398 33.306 31.823 0.141 0.000 0.999 194 V HN 0.107 nan 8.190 nan 0.000 0.439 195 P HA -0.295 nan 4.420 nan 0.000 0.217 195 P C 1.478 178.770 177.300 -0.014 0.000 1.162 195 P CA 1.735 64.832 63.100 -0.006 0.000 0.901 195 P CB 0.155 31.863 31.700 0.013 0.000 0.793 196 Y N 0.115 120.343 120.300 -0.120 0.000 2.241 196 Y HA -0.188 4.345 4.550 -0.028 0.000 0.286 196 Y C 1.992 177.624 175.900 -0.446 0.000 1.166 196 Y CA 1.571 59.504 58.100 -0.279 0.000 1.203 196 Y CB -1.073 37.181 38.460 -0.342 0.000 0.977 196 Y HN -0.181 nan 8.280 nan 0.000 0.529 197 F N -0.696 119.051 119.950 -0.339 0.000 2.749 197 F HA 0.190 4.701 4.527 -0.025 0.000 0.300 197 F C 2.253 177.832 175.800 -0.368 0.000 1.103 197 F CA 0.613 58.280 58.000 -0.555 0.000 1.342 197 F CB -0.674 37.862 39.000 -0.774 0.000 1.098 197 F HN -0.076 nan 8.300 nan 0.000 0.586 198 K N 0.540 120.872 120.400 -0.113 0.000 2.160 198 K HA -0.204 4.100 4.320 -0.027 0.000 0.206 198 K C 1.197 177.757 176.600 -0.067 0.000 1.047 198 K CA 2.024 58.263 56.287 -0.079 0.000 0.930 198 K CB -1.278 31.178 32.500 -0.074 0.000 0.720 198 K HN 0.559 nan 8.250 nan 0.000 0.450 199 D N -1.232 119.101 120.400 -0.112 0.000 2.388 199 D HA 0.057 4.680 4.640 -0.027 0.000 0.221 199 D C 0.064 176.326 176.300 -0.063 0.000 1.133 199 D CA -0.053 53.898 54.000 -0.081 0.000 0.831 199 D CB 0.429 41.169 40.800 -0.100 0.000 0.962 199 D HN 0.492 nan 8.370 nan 0.000 0.502 200 K N 0.386 120.762 120.400 -0.039 0.000 2.934 200 K HA 0.290 4.593 4.320 -0.027 0.000 0.210 200 K C 1.125 177.916 176.600 0.318 0.000 1.122 200 K CA -0.279 56.062 56.287 0.090 0.000 1.033 200 K CB 1.358 33.862 32.500 0.006 0.000 0.779 200 K HN 0.069 nan 8.250 nan 0.000 0.459 201 G N 1.208 110.134 108.800 0.209 0.000 2.744 201 G HA2 -0.108 3.836 3.960 -0.027 0.000 0.211 201 G HA3 -0.108 3.836 3.960 -0.027 0.000 0.211 201 G C 0.338 175.317 174.900 0.131 0.000 1.146 201 G CA -0.144 45.107 45.100 0.252 0.000 0.787 201 G HN 0.403 nan 8.290 nan 0.000 0.534 202 D N 0.628 121.081 120.400 0.088 0.000 2.423 202 D HA 0.208 4.831 4.640 -0.027 0.000 0.238 202 D C 1.637 177.942 176.300 0.008 0.000 1.142 202 D CA 0.483 54.506 54.000 0.039 0.000 0.884 202 D CB 0.978 41.796 40.800 0.030 0.000 1.199 202 D HN 0.108 nan 8.370 nan 0.000 0.438 203 S N 2.651 118.341 115.700 -0.017 0.000 2.390 203 S HA -0.394 4.060 4.470 -0.027 0.000 0.234 203 S C 2.031 176.602 174.600 -0.048 0.000 1.063 203 S CA 3.161 61.332 58.200 -0.048 0.000 1.108 203 S CB -1.710 61.468 63.200 -0.035 0.000 0.975 203 S HN 0.868 nan 8.310 nan 0.000 0.442 204 N N 1.198 119.887 118.700 -0.019 0.000 2.002 204 N HA -0.130 4.593 4.740 -0.027 0.000 0.199 204 N C 2.080 177.590 175.510 -0.000 0.000 1.067 204 N CA 3.239 56.284 53.050 -0.009 0.000 0.870 204 N CB -1.452 nan 38.487 nan 0.000 1.073 204 N HN 1.129 nan 8.380 nan 0.000 0.432 205 S N -0.588 115.134 115.700 0.036 0.000 2.720 205 S HA 0.106 4.560 4.470 -0.027 0.000 0.222 205 S C 1.461 176.158 174.600 0.161 0.000 0.958 205 S CA 1.018 59.270 58.200 0.088 0.000 0.943 205 S CB -0.400 62.858 63.200 0.096 0.000 0.779 205 S HN 0.884 nan 8.310 nan 0.000 0.526 206 S N 0.050 115.759 115.700 0.015 0.000 2.512 206 S HA 0.509 4.963 4.470 -0.027 0.000 0.216 206 S C 1.851 176.084 174.600 -0.610 0.000 1.006 206 S CA 0.118 58.160 58.200 -0.262 0.000 0.915 206 S CB -0.171 62.825 63.200 -0.341 0.000 0.824 206 S HN 0.556 nan 8.310 nan 0.000 0.497 207 A N 2.502 125.140 122.820 -0.303 0.000 1.869 207 A HA 0.069 4.373 4.320 -0.027 0.000 0.218 207 A C 2.326 179.753 177.584 -0.262 0.000 1.203 207 A CA 2.039 53.912 52.037 -0.273 0.000 0.638 207 A CB -1.882 17.036 19.000 -0.136 0.000 0.831 207 A HN 0.658 nan 8.150 nan 0.000 0.450 208 G N -0.382 108.352 108.800 -0.110 0.000 2.480 208 G HA2 -0.300 3.643 3.960 -0.027 0.000 0.216 208 G HA3 -0.300 3.643 3.960 -0.027 0.000 0.216 208 G C 1.564 176.465 174.900 0.002 0.000 1.200 208 G CA 1.299 46.396 45.100 -0.005 0.000 0.782 208 G HN 0.904 nan 8.290 nan 0.000 0.554 209 W N 1.063 122.376 121.300 0.022 0.000 2.402 209 W HA 0.154 4.798 4.660 -0.026 0.000 0.286 209 W C 1.873 178.245 176.519 -0.244 0.000 1.221 209 W CA 0.907 58.226 57.345 -0.043 0.000 1.257 209 W CB -0.545 29.037 29.460 0.203 0.000 1.120 209 W HN 0.198 nan 8.180 nan 0.000 0.551 210 K N 0.967 120.826 120.400 -0.901 0.000 2.097 210 K HA -0.205 4.098 4.320 -0.027 0.000 0.205 210 K C 1.931 178.313 176.600 -0.363 0.000 1.050 210 K CA 1.801 57.548 56.287 -0.900 0.000 0.938 210 K CB -0.374 31.338 32.500 -1.313 0.000 0.718 210 K HN 0.026 nan 8.250 nan 0.000 0.442 211 N N 0.446 118.968 118.700 -0.298 0.000 2.120 211 N HA -0.129 4.595 4.740 -0.027 0.000 0.188 211 N C 1.583 177.009 175.510 -0.141 0.000 1.024 211 N CA 1.556 54.506 53.050 -0.167 0.000 0.852 211 N CB -0.105 38.299 38.487 -0.138 0.000 1.003 211 N HN -0.090 nan 8.380 nan 0.000 0.424 212 S N -0.283 115.287 115.700 -0.217 0.000 2.382 212 S HA 0.004 4.458 4.470 -0.027 0.000 0.228 212 S C 1.731 176.158 174.600 -0.288 0.000 1.027 212 S CA 0.561 58.582 58.200 -0.298 0.000 0.991 212 S CB -0.202 62.579 63.200 -0.699 0.000 0.823 212 S HN 0.313 nan 8.310 nan 0.000 0.469 213 I N 1.820 122.231 120.570 -0.265 0.000 2.142 213 I HA -0.127 4.027 4.170 -0.027 0.000 0.240 213 I C 2.384 178.363 176.117 -0.229 0.000 1.078 213 I CA 1.439 62.627 61.300 -0.187 0.000 1.343 213 I CB -1.269 36.737 38.000 0.011 0.000 1.046 213 I HN 0.293 nan 8.210 nan 0.000 0.405 214 R N -0.315 120.090 120.500 -0.159 0.000 2.091 214 R HA -0.243 4.081 4.340 -0.027 0.000 0.238 214 R C 2.336 178.543 176.300 -0.155 0.000 1.136 214 R CA 1.732 57.722 56.100 -0.182 0.000 0.959 214 R CB -0.834 29.424 30.300 -0.070 0.000 0.856 214 R HN 0.465 nan 8.270 nan 0.000 0.437 215 H N 1.188 120.157 119.070 -0.168 0.000 2.319 215 H HA -0.065 4.475 4.556 -0.027 0.000 0.299 215 H C 1.805 177.044 175.328 -0.149 0.000 1.092 215 H CA 1.885 57.855 56.048 -0.130 0.000 1.302 215 H CB -0.169 29.531 29.762 -0.102 0.000 1.373 215 H HN 0.152 nan 8.280 nan 0.000 0.497 216 N N -0.046 118.512 118.700 -0.236 0.000 2.142 216 N HA -0.122 4.601 4.740 -0.027 0.000 0.186 216 N C 2.124 177.551 175.510 -0.139 0.000 1.023 216 N CA 1.274 54.235 53.050 -0.149 0.000 0.852 216 N CB -0.056 38.510 38.487 0.132 0.000 0.998 216 N HN 0.350 nan 8.380 nan 0.000 0.424 217 L N 0.741 121.712 121.223 -0.421 0.000 1.989 217 L HA -0.182 4.142 4.340 -0.027 0.000 0.211 217 L C 2.483 179.204 176.870 -0.249 0.000 1.071 217 L CA 1.113 55.541 54.840 -0.686 0.000 0.749 217 L CB -0.455 40.687 42.059 -1.528 0.000 0.890 217 L HN 0.084 nan 8.230 nan 0.000 0.431 218 S N -0.399 115.180 115.700 -0.202 0.000 2.368 218 S HA -0.117 4.337 4.470 -0.027 0.000 0.224 218 S C 1.910 176.467 174.600 -0.071 0.000 1.029 218 S CA 0.932 59.130 58.200 -0.003 0.000 0.988 218 S CB -0.198 63.001 63.200 -0.002 0.000 0.838 218 S HN 0.281 nan 8.310 nan 0.000 0.462 219 L N 0.945 121.992 121.223 -0.293 0.000 2.027 219 L HA -0.068 4.255 4.340 -0.027 0.000 0.206 219 L C 0.308 176.970 176.870 -0.348 0.000 1.074 219 L CA 1.206 55.786 54.840 -0.434 0.000 0.745 219 L CB -0.252 41.280 42.059 -0.879 0.000 0.898 219 L HN 0.362 nan 8.230 nan 0.000 0.433 220 H N -0.597 118.498 119.070 0.042 0.000 2.620 220 H HA 0.087 4.626 4.556 -0.027 0.000 0.313 220 H C 1.353 176.672 175.328 -0.014 0.000 1.075 220 H CA 0.288 56.337 56.048 0.002 0.000 1.397 220 H CB 1.488 31.214 29.762 -0.060 0.000 1.446 220 H HN 0.174 nan 8.280 nan 0.000 0.493 221 S N 2.453 118.194 115.700 0.069 0.000 2.500 221 S HA -0.177 4.277 4.470 -0.027 0.000 0.239 221 S C 1.552 176.130 174.600 -0.037 0.000 0.989 221 S CA 0.787 59.007 58.200 0.033 0.000 0.951 221 S CB -0.184 63.028 63.200 0.021 0.000 0.759 221 S HN 0.704 nan 8.310 nan 0.000 0.523 222 K N -0.033 120.247 120.400 -0.200 0.000 2.439 222 K HA 0.088 4.392 4.320 -0.027 0.000 0.197 222 K C -0.639 175.745 176.600 -0.360 0.000 1.041 222 K CA 0.242 56.321 56.287 -0.346 0.000 0.970 222 K CB -0.240 31.935 32.500 -0.542 0.000 0.773 222 K HN 0.377 nan 8.250 nan 0.000 0.479 223 F N 2.228 122.253 119.950 0.125 0.000 2.469 223 F HA 0.452 4.962 4.527 -0.029 0.000 0.332 223 F C 0.042 176.000 175.800 0.263 0.000 1.103 223 F CA -1.897 56.214 58.000 0.185 0.000 0.979 223 F CB 1.302 40.394 39.000 0.153 0.000 1.137 223 F HN -0.066 nan 8.300 nan 0.000 0.463 224 I N -0.272 120.571 120.570 0.456 0.000 2.646 224 I HA 0.701 4.854 4.170 -0.027 0.000 0.299 224 I C -0.704 175.500 176.117 0.145 0.000 1.036 224 I CA -1.167 60.299 61.300 0.277 0.000 1.074 224 I CB 2.249 40.328 38.000 0.132 0.000 1.258 224 I HN 0.554 nan 8.210 nan 0.000 0.430 225 R N 3.662 124.071 120.500 -0.151 0.000 2.312 225 R HA 0.727 5.050 4.340 -0.027 0.000 0.311 225 R C -1.616 174.494 176.300 -0.316 0.000 1.004 225 R CA -0.528 55.195 56.100 -0.629 0.000 0.902 225 R CB 1.590 31.411 30.300 -0.798 0.000 1.073 225 R HN 0.685 nan 8.270 nan 0.000 0.457 226 V N 4.962 124.708 119.914 -0.280 0.000 2.407 226 V HA 0.121 4.225 4.120 -0.027 0.000 0.291 226 V C -0.414 175.625 176.094 -0.092 0.000 1.018 226 V CA -0.845 61.398 62.300 -0.095 0.000 0.842 226 V CB 1.388 33.235 31.823 0.039 0.000 0.996 226 V HN 0.777 nan 8.190 nan 0.000 0.426 227 Q N 4.876 124.620 119.800 -0.092 0.000 2.398 227 Q HA -0.071 4.252 4.340 -0.027 0.000 0.329 227 Q C 0.119 176.088 176.000 -0.052 0.000 1.079 227 Q CA 1.048 56.794 55.803 -0.094 0.000 1.041 227 Q CB 0.188 28.890 28.738 -0.061 0.000 1.084 227 Q HN 0.762 nan 8.270 nan 0.000 0.386 228 N N 2.765 121.375 118.700 -0.149 0.000 2.483 228 N HA 0.019 4.743 4.740 -0.027 0.000 0.269 228 N C -0.055 175.415 175.510 -0.066 0.000 1.209 228 N CA 0.014 52.951 53.050 -0.188 0.000 0.969 228 N CB 0.862 39.081 38.487 -0.446 0.000 1.173 228 N HN 0.668 nan 8.380 nan 0.000 0.475 229 E N 0.519 120.725 120.200 0.010 0.000 2.033 229 E HA 0.098 4.432 4.350 -0.027 0.000 0.189 229 E C 0.735 177.333 176.600 -0.005 0.000 0.979 229 E CA 0.649 57.075 56.400 0.043 0.000 0.802 229 E CB -0.480 29.300 29.700 0.134 0.000 0.763 229 E HN 0.655 nan 8.360 nan 0.000 0.449 230 G N 0.419 109.200 108.800 -0.032 0.000 2.503 230 G HA2 0.187 4.131 3.960 -0.027 0.000 0.257 230 G HA3 0.187 4.131 3.960 -0.027 0.000 0.257 230 G C -0.279 174.586 174.900 -0.058 0.000 1.214 230 G CA -0.510 44.567 45.100 -0.039 0.000 0.839 230 G HN -0.051 nan 8.290 nan 0.000 0.559 231 T N 0.747 115.277 114.554 -0.042 0.000 2.867 231 T HA 0.380 4.714 4.350 -0.027 0.000 0.297 231 T C 1.561 176.229 174.700 -0.054 0.000 0.989 231 T CA 1.481 63.556 62.100 -0.042 0.000 1.159 231 T CB 0.665 69.516 68.868 -0.029 0.000 0.928 231 T HN 1.720 nan 8.240 nan 0.000 0.538 232 G N 3.171 111.935 108.800 -0.061 0.000 2.184 232 G HA2 -0.250 3.694 3.960 -0.027 0.000 0.264 232 G HA3 -0.250 3.694 3.960 -0.027 0.000 0.264 232 G C 0.100 174.945 174.900 -0.091 0.000 0.975 232 G CA 0.091 45.151 45.100 -0.065 0.000 0.642 232 G HN 0.654 nan 8.290 nan 0.000 0.536 233 K N 1.085 121.412 120.400 -0.121 0.000 2.143 233 K HA 0.564 4.867 4.320 -0.027 0.000 0.272 233 K C 0.975 177.440 176.600 -0.224 0.000 1.001 233 K CA 0.140 56.318 56.287 -0.182 0.000 0.915 233 K CB 1.310 33.676 32.500 -0.223 0.000 1.047 233 K HN 0.384 nan 8.250 nan 0.000 0.458 234 S N 0.796 116.345 115.700 -0.252 0.000 2.655 234 S HA 0.225 4.678 4.470 -0.027 0.000 0.265 234 S C 0.168 174.536 174.600 -0.387 0.000 1.240 234 S CA -0.875 57.176 58.200 -0.248 0.000 0.986 234 S CB 0.983 64.082 63.200 -0.168 0.000 0.985 234 S HN 0.456 nan 8.310 nan 0.000 0.562 235 S N 0.046 115.530 115.700 -0.361 0.000 2.576 235 S HA 0.135 4.588 4.470 -0.027 0.000 0.272 235 S C -0.506 173.797 174.600 -0.496 0.000 1.352 235 S CA -0.322 57.590 58.200 -0.480 0.000 1.021 235 S CB -0.170 62.653 63.200 -0.629 0.000 0.887 235 S HN 0.689 nan 8.310 nan 0.000 0.542 236 W N 0.527 121.637 121.300 -0.316 0.000 2.365 236 W HA 0.449 5.094 4.660 -0.025 0.000 0.316 236 W C -0.773 175.565 176.519 -0.302 0.000 1.164 236 W CA -0.645 56.585 57.345 -0.192 0.000 1.204 236 W CB 0.681 30.071 29.460 -0.116 0.000 1.213 236 W HN 0.594 nan 8.180 nan 0.000 0.539 237 W N 5.999 127.424 121.300 0.209 0.000 2.475 237 W HA 0.573 5.226 4.660 -0.011 0.000 0.317 237 W C 0.156 176.732 176.519 0.094 0.000 1.046 237 W CA -0.925 56.476 57.345 0.093 0.000 1.215 237 W CB 0.948 30.395 29.460 -0.023 0.000 1.335 237 W HN 0.027 nan 8.180 nan 0.000 0.471 238 M N 1.584 121.394 119.600 0.350 0.000 2.704 238 M HA 0.646 5.109 4.480 -0.027 0.000 0.284 238 M C -1.297 175.168 176.300 0.275 0.000 1.275 238 M CA -1.251 54.188 55.300 0.231 0.000 0.811 238 M CB 1.538 34.204 32.600 0.110 0.000 1.741 238 M HN 0.135 nan 8.290 nan 0.000 0.458 239 L N 2.006 123.340 121.223 0.184 0.000 2.371 239 L HA 0.303 4.627 4.340 -0.027 0.000 0.272 239 L C 0.499 177.417 176.870 0.081 0.000 1.124 239 L CA -0.492 54.438 54.840 0.149 0.000 0.816 239 L CB 0.455 42.566 42.059 0.086 0.000 1.129 239 L HN 0.720 nan 8.230 nan 0.000 0.448 240 N N 4.920 123.645 118.700 0.041 0.000 2.438 240 N HA 0.101 4.825 4.740 -0.027 0.000 0.267 240 N C -1.910 173.601 175.510 0.001 0.000 1.222 240 N CA -0.930 52.132 53.050 0.020 0.000 0.930 240 N CB 0.615 39.098 38.487 -0.007 0.000 1.083 240 N HN 0.458 nan 8.380 nan 0.000 0.476 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 241 P CB 0.000 31.700 31.700 -0.001 0.000 0.726