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 1a09_1_A DATA FIRST_RESID 144 DATA SEQUENCE DSIQAEEWYF GKITRRESER LLLNAENPRG TFLVRESETT KGAYCLSVSD DATA SEQUENCE FDNAKGLNVK HYKIRKLDSG GFYITSRTQF NSLQQLVAYY SKHADGLCHR DATA SEQUENCE LTTVCP 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 144 D HA 0.000 nan 4.640 nan 0.000 0.175 144 D C 0.000 176.272 176.300 -0.046 0.000 2.045 144 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 144 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 145 S N -0.492 115.176 115.700 -0.053 0.000 2.393 145 S HA -0.414 nan 4.470 nan 0.000 0.234 145 S C 2.001 176.507 174.600 -0.157 0.000 1.064 145 S CA 2.569 60.719 58.200 -0.084 0.000 1.088 145 S CB 0.118 63.285 63.200 -0.055 0.000 0.939 145 S HN 0.195 8.484 8.310 -0.034 0.000 0.448 146 I N 1.746 122.198 120.570 -0.198 0.000 2.264 146 I HA -0.380 nan 4.170 nan 0.000 0.248 146 I C 1.441 177.369 176.117 -0.314 0.000 1.111 146 I CA 2.324 63.392 61.300 -0.388 0.000 1.382 146 I CB -0.251 37.460 38.000 -0.481 0.000 1.060 146 I HN -0.203 7.921 8.210 -0.144 0.000 0.418 147 Q N -0.487 119.241 119.800 -0.121 0.000 2.135 147 Q HA -0.280 nan 4.340 nan 0.000 0.204 147 Q C 1.254 177.215 176.000 -0.065 0.000 0.981 147 Q CA 2.632 58.441 55.803 0.010 0.000 0.856 147 Q CB -0.701 28.041 28.738 0.006 0.000 0.902 147 Q HN 0.123 8.308 8.270 -0.111 0.018 0.425 148 A N -3.308 119.433 122.820 -0.133 0.000 2.275 148 A HA 0.030 nan 4.320 nan 0.000 0.212 148 A C -0.288 177.147 177.584 -0.248 0.000 1.201 148 A CA -0.308 51.633 52.037 -0.160 0.000 0.843 148 A CB 0.500 19.429 19.000 -0.118 0.000 0.873 148 A HN -0.637 7.316 8.150 -0.134 0.117 0.492 149 E N -0.397 119.569 120.200 -0.390 0.000 2.338 149 E HA -0.040 nan 4.350 nan 0.000 0.272 149 E C 1.546 177.791 176.600 -0.591 0.000 1.029 149 E CA -0.059 55.955 56.400 -0.644 0.000 0.872 149 E CB 0.593 29.477 29.700 -1.359 0.000 1.015 149 E HN -0.666 7.297 8.360 -0.374 0.173 0.417 150 E N 4.693 124.629 120.200 -0.439 0.000 2.204 150 E HA -0.230 nan 4.350 nan 0.000 0.195 150 E C -0.121 176.402 176.600 -0.128 0.000 0.990 150 E CA 2.448 58.697 56.400 -0.251 0.000 0.821 150 E CB -0.682 28.968 29.700 -0.083 0.000 0.750 150 E HN 0.622 8.758 8.360 -0.372 0.000 0.477 151 W N -7.109 114.226 121.300 0.060 0.000 3.197 151 W HA 0.121 nan 4.660 nan 0.000 0.274 151 W C -1.520 175.204 176.519 0.342 0.000 1.297 151 W CA -2.175 55.258 57.345 0.146 0.000 1.662 151 W CB 0.400 29.940 29.460 0.132 0.000 1.106 151 W HN -0.659 7.063 8.180 -0.701 0.037 0.663 152 Y N 0.612 120.854 120.300 -0.096 0.000 2.328 152 Y HA 0.098 nan 4.550 nan 0.000 0.337 152 Y C -1.327 174.583 175.900 0.017 0.000 1.008 152 Y CA -0.546 57.588 58.100 0.056 0.000 1.129 152 Y CB 1.320 39.586 38.460 -0.323 0.000 1.185 152 Y HN -0.482 7.423 8.280 -0.350 0.165 0.476 153 F N 6.888 126.546 119.950 -0.486 0.000 2.708 153 F HA 0.211 nan 4.527 nan 0.000 0.300 153 F C 0.169 175.680 175.800 -0.481 0.000 1.118 153 F CA -1.141 56.639 58.000 -0.366 0.000 1.307 153 F CB -0.101 38.791 39.000 -0.181 0.000 0.986 153 F HN 0.932 9.180 8.300 -0.086 0.000 0.522 154 G N 0.634 108.915 108.800 -0.865 0.000 2.634 154 G HA2 -0.562 nan 3.960 nan 0.000 0.318 154 G HA3 -0.562 nan 3.960 nan 0.000 0.318 154 G C -0.530 174.272 174.900 -0.163 0.000 1.207 154 G CA 1.144 45.975 45.100 -0.450 0.000 0.987 154 G HN -0.144 6.931 8.290 -1.924 0.060 0.547 155 K N 2.424 122.795 120.400 -0.049 0.000 2.493 155 K HA 0.286 nan 4.320 nan 0.000 0.207 155 K C 0.398 176.997 176.600 -0.002 0.000 1.033 155 K CA -1.216 55.068 56.287 -0.006 0.000 1.161 155 K CB -0.526 31.982 32.500 0.012 0.000 0.873 155 K HN 0.121 8.345 8.250 -0.043 0.000 0.491 156 I N -2.271 118.302 120.570 0.005 0.000 2.892 156 I HA -0.015 nan 4.170 nan 0.000 0.287 156 I C -0.174 175.946 176.117 0.004 0.000 1.205 156 I CA 0.054 61.367 61.300 0.020 0.000 1.409 156 I CB 0.319 38.351 38.000 0.054 0.000 1.367 156 I HN -0.434 7.716 8.210 -0.004 0.059 0.597 157 T N -2.382 112.171 114.554 -0.002 0.000 2.816 157 T HA 0.167 nan 4.350 nan 0.000 0.282 157 T C 1.073 175.757 174.700 -0.025 0.000 0.993 157 T CA -1.341 60.749 62.100 -0.017 0.000 0.994 157 T CB 1.838 70.695 68.868 -0.018 0.000 1.025 157 T HN -0.200 8.041 8.240 0.002 0.000 0.529 158 R N 2.961 123.425 120.500 -0.060 0.000 2.096 158 R HA -0.439 nan 4.340 nan 0.000 0.240 158 R C 2.102 178.374 176.300 -0.046 0.000 1.139 158 R CA 3.835 59.868 56.100 -0.112 0.000 0.952 158 R CB -0.244 29.924 30.300 -0.220 0.000 0.854 158 R HN 0.414 8.974 8.270 -0.066 -0.330 0.436 159 R N -1.095 119.383 120.500 -0.038 0.000 2.073 159 R HA -0.313 nan 4.340 nan 0.000 0.234 159 R C 1.825 178.124 176.300 -0.001 0.000 1.134 159 R CA 3.284 59.376 56.100 -0.013 0.000 0.952 159 R CB -0.491 29.799 30.300 -0.017 0.000 0.850 159 R HN 0.081 8.323 8.270 -0.047 0.000 0.433 160 E N -0.944 119.253 120.200 -0.006 0.000 2.077 160 E HA -0.285 nan 4.350 nan 0.000 0.193 160 E C 2.329 178.918 176.600 -0.018 0.000 0.989 160 E CA 2.710 59.107 56.400 -0.006 0.000 0.800 160 E CB -0.775 28.926 29.700 0.001 0.000 0.746 160 E HN -0.477 7.877 8.360 -0.010 0.000 0.452 161 S N -0.360 115.330 115.700 -0.016 0.000 2.370 161 S HA -0.354 nan 4.470 nan 0.000 0.226 161 S C 2.271 176.853 174.600 -0.030 0.000 1.033 161 S CA 4.028 62.199 58.200 -0.048 0.000 1.011 161 S CB -0.648 62.562 63.200 0.016 0.000 0.852 161 S HN 0.137 8.445 8.310 -0.002 0.000 0.457 162 E N 2.389 122.608 120.200 0.033 0.000 2.106 162 E HA -0.334 nan 4.350 nan 0.000 0.192 162 E C 2.243 178.836 176.600 -0.011 0.000 0.984 162 E CA 2.751 59.163 56.400 0.020 0.000 0.806 162 E CB -0.426 29.311 29.700 0.061 0.000 0.750 162 E HN -0.540 7.857 8.360 0.061 0.000 0.458 163 R N 0.040 120.533 120.500 -0.012 0.000 2.083 163 R HA -0.318 nan 4.340 nan 0.000 0.237 163 R C 2.274 178.555 176.300 -0.030 0.000 1.137 163 R CA 3.213 59.303 56.100 -0.016 0.000 0.951 163 R CB -0.073 30.221 30.300 -0.010 0.000 0.851 163 R HN -0.205 7.988 8.270 -0.005 0.074 0.434 164 L N -3.358 117.834 121.223 -0.052 0.000 2.072 164 L HA -0.222 nan 4.340 nan 0.000 0.205 164 L C 2.790 179.606 176.870 -0.090 0.000 1.079 164 L CA 2.567 57.362 54.840 -0.075 0.000 0.752 164 L CB 0.205 42.184 42.059 -0.134 0.000 0.906 164 L HN -0.336 7.860 8.230 -0.056 0.000 0.436 165 L N -2.820 118.342 121.223 -0.101 0.000 2.240 165 L HA -0.207 nan 4.340 nan 0.000 0.211 165 L C 1.206 178.041 176.870 -0.059 0.000 1.106 165 L CA 2.037 56.821 54.840 -0.094 0.000 0.793 165 L CB 0.231 42.227 42.059 -0.105 0.000 0.927 165 L HN -0.196 7.976 8.230 -0.097 0.000 0.446 166 L N -4.562 116.636 121.223 -0.042 0.000 2.599 166 L HA -0.073 nan 4.340 nan 0.000 0.230 166 L C -0.518 176.335 176.870 -0.028 0.000 1.141 166 L CA -0.228 54.596 54.840 -0.027 0.000 0.877 166 L CB -0.620 41.432 42.059 -0.013 0.000 1.009 166 L HN -0.286 7.919 8.230 -0.041 0.000 0.447 167 N N 0.395 119.075 118.700 -0.034 0.000 2.447 167 N HA -0.133 nan 4.740 nan 0.000 0.263 167 N C 1.268 176.753 175.510 -0.041 0.000 1.226 167 N CA 0.139 53.170 53.050 -0.032 0.000 0.906 167 N CB 1.328 39.798 38.487 -0.029 0.000 1.060 167 N HN -0.928 7.362 8.380 -0.038 0.067 0.468 168 A N 6.623 129.417 122.820 -0.045 0.000 2.084 168 A HA -0.239 nan 4.320 nan 0.000 0.221 168 A C 0.984 178.532 177.584 -0.061 0.000 1.161 168 A CA 2.502 54.501 52.037 -0.062 0.000 0.653 168 A CB -0.622 18.341 19.000 -0.062 0.000 0.802 168 A HN 0.512 8.639 8.150 -0.039 0.000 0.457 169 E N -0.449 119.724 120.200 -0.045 0.000 2.077 169 E HA -0.275 nan 4.350 nan 0.000 0.193 169 E C 0.602 177.178 176.600 -0.040 0.000 0.989 169 E CA 0.854 57.230 56.400 -0.039 0.000 0.800 169 E CB 0.414 30.098 29.700 -0.028 0.000 0.746 169 E HN -0.326 8.272 8.360 -0.039 -0.261 0.452 170 N N 1.769 120.444 118.700 -0.042 0.000 2.447 170 N HA 0.013 nan 4.740 nan 0.000 0.263 170 N C -1.972 173.510 175.510 -0.048 0.000 1.226 170 N CA -0.745 52.281 53.050 -0.040 0.000 0.906 170 N CB -0.532 37.929 38.487 -0.044 0.000 1.060 170 N HN -0.372 7.966 8.380 -0.043 0.016 0.468 171 P HA 0.115 nan 4.420 nan 0.000 0.272 171 P C -1.041 176.213 177.300 -0.078 0.000 1.240 171 P CA -0.448 62.621 63.100 -0.051 0.000 0.791 171 P CB 1.121 32.806 31.700 -0.025 0.000 0.978 172 R N -2.245 118.177 120.500 -0.130 0.000 2.543 172 R HA -0.271 nan 4.340 nan 0.000 0.277 172 R C 0.340 176.406 176.300 -0.388 0.000 1.074 172 R CA 0.333 56.299 56.100 -0.223 0.000 1.076 172 R CB -0.580 29.575 30.300 -0.242 0.000 0.993 172 R HN 0.115 8.319 8.270 -0.110 0.000 0.459 173 G N 2.231 110.879 108.800 -0.253 0.000 2.176 173 G HA2 -0.355 nan 3.960 nan 0.000 0.232 173 G HA3 -0.355 nan 3.960 nan 0.000 0.232 173 G C -0.153 174.835 174.900 0.147 0.000 0.986 173 G CA -0.049 45.025 45.100 -0.044 0.000 0.643 173 G HN 0.562 8.646 8.290 -0.158 0.111 0.522 174 T N 4.755 119.356 114.554 0.079 0.000 2.901 174 T HA 0.545 nan 4.350 nan 0.000 0.301 174 T C -1.384 173.403 174.700 0.145 0.000 1.012 174 T CA 2.325 64.481 62.100 0.093 0.000 1.135 174 T CB -0.013 68.847 68.868 -0.012 0.000 0.936 174 T HN -0.660 7.520 8.240 -0.003 0.057 0.539 175 F N 1.571 121.511 119.950 -0.018 0.000 2.664 175 F HA 1.167 nan 4.527 nan 0.000 0.317 175 F C -3.221 172.572 175.800 -0.012 0.000 1.108 175 F CA -2.548 55.438 58.000 -0.023 0.000 0.957 175 F CB 3.393 42.391 39.000 -0.002 0.000 1.365 175 F HN 0.571 8.741 8.300 -0.218 0.000 0.475 176 L N -6.565 114.668 121.223 0.016 0.000 2.540 176 L HA 0.794 nan 4.340 nan 0.000 0.256 176 L C -2.238 174.803 176.870 0.284 0.000 1.001 176 L CA -0.947 53.896 54.840 0.005 0.000 0.843 176 L CB 3.316 45.083 42.059 -0.487 0.000 1.436 176 L HN 0.268 8.606 8.230 0.179 0.000 0.410 177 V N -0.144 120.042 119.914 0.453 0.000 2.581 177 V HA 0.827 nan 4.120 nan 0.000 0.303 177 V C -1.681 174.637 176.094 0.373 0.000 1.041 177 V CA -1.238 61.353 62.300 0.485 0.000 0.907 177 V CB 1.862 34.089 31.823 0.673 0.000 0.994 177 V HN 0.699 9.241 8.190 0.588 0.000 0.442 178 R N 2.449 123.149 120.500 0.334 0.000 2.752 178 R HA 0.801 nan 4.340 nan 0.000 0.271 178 R C -1.500 175.019 176.300 0.364 0.000 1.026 178 R CA -1.927 54.265 56.100 0.153 0.000 0.901 178 R CB 2.885 33.228 30.300 0.071 0.000 1.243 178 R HN 0.753 9.262 8.270 0.398 0.000 0.463 179 E N 0.017 120.352 120.200 0.224 0.000 2.404 179 E HA -0.051 nan 4.350 nan 0.000 0.261 179 E C -0.888 175.730 176.600 0.030 0.000 1.074 179 E CA 0.516 56.962 56.400 0.077 0.000 0.917 179 E CB 0.849 30.560 29.700 0.018 0.000 0.965 179 E HN 0.045 8.469 8.360 0.107 0.000 0.433 180 S N 2.606 118.283 115.700 -0.038 0.000 2.548 180 S HA -0.089 nan 4.470 nan 0.000 0.277 180 S C 0.341 174.919 174.600 -0.038 0.000 1.315 180 S CA 0.132 58.319 58.200 -0.022 0.000 1.050 180 S CB 0.741 63.925 63.200 -0.028 0.000 0.918 180 S HN 0.138 8.267 8.310 -0.134 0.100 0.497 181 E N 5.693 125.872 120.200 -0.036 0.000 2.158 181 E HA -0.019 nan 4.350 nan 0.000 0.191 181 E C 1.144 177.724 176.600 -0.035 0.000 0.982 181 E CA 2.036 58.415 56.400 -0.035 0.000 0.823 181 E CB 0.189 29.866 29.700 -0.040 0.000 0.766 181 E HN 0.575 8.910 8.360 -0.041 0.000 0.468 182 T N -7.057 107.474 114.554 -0.037 0.000 3.044 182 T HA 0.182 nan 4.350 nan 0.000 0.250 182 T C 0.167 174.853 174.700 -0.023 0.000 1.081 182 T CA 0.025 62.107 62.100 -0.030 0.000 1.040 182 T CB 0.523 69.370 68.868 -0.034 0.000 0.962 182 T HN -0.292 7.923 8.240 -0.042 0.000 0.506 183 T N 6.079 120.617 114.554 -0.026 0.000 2.864 183 T HA 0.198 nan 4.350 nan 0.000 0.299 183 T C -1.347 173.331 174.700 -0.037 0.000 1.011 183 T CA 0.248 62.336 62.100 -0.021 0.000 0.975 183 T CB 1.410 70.272 68.868 -0.011 0.000 0.962 183 T HN -0.341 7.880 8.240 -0.032 0.000 0.448 184 K N 6.181 126.563 120.400 -0.030 0.000 2.401 184 K HA 0.073 nan 4.320 nan 0.000 0.278 184 K C 0.628 177.200 176.600 -0.047 0.000 1.018 184 K CA 0.683 56.947 56.287 -0.039 0.000 0.981 184 K CB -0.298 32.191 32.500 -0.019 0.000 0.933 184 K HN 0.475 8.713 8.250 -0.019 0.000 0.477 185 G N 0.632 109.383 108.800 -0.082 0.000 2.225 185 G HA2 -0.207 nan 3.960 nan 0.000 0.254 185 G HA3 -0.207 nan 3.960 nan 0.000 0.254 185 G C -0.935 173.885 174.900 -0.132 0.000 0.988 185 G CA -0.082 44.972 45.100 -0.076 0.000 0.625 185 G HN 0.275 8.504 8.290 -0.102 0.000 0.527 186 A N -0.204 122.525 122.820 -0.151 0.000 2.269 186 A HA 0.600 nan 4.320 nan 0.000 0.319 186 A C -1.591 175.804 177.584 -0.315 0.000 1.110 186 A CA -0.980 50.991 52.037 -0.109 0.000 0.847 186 A CB 1.907 20.896 19.000 -0.019 0.000 1.161 186 A HN -0.614 7.381 8.150 -0.121 0.082 0.497 187 Y N -2.567 117.819 120.300 0.143 0.000 2.686 187 Y HA 0.758 nan 4.550 nan 0.000 0.330 187 Y C -1.388 174.594 175.900 0.136 0.000 1.082 187 Y CA -1.389 56.811 58.100 0.168 0.000 1.158 187 Y CB 4.615 43.195 38.460 0.200 0.000 1.333 187 Y HN 0.047 8.485 8.280 0.263 0.000 0.519 188 C N -1.001 118.507 119.300 0.347 0.000 2.608 188 C HA 0.695 nan 4.460 nan 0.000 0.325 188 C C -2.232 172.921 174.990 0.271 0.000 1.147 188 C CA -0.927 58.242 59.018 0.251 0.000 1.359 188 C CB 2.742 30.593 27.740 0.185 0.000 1.912 188 C HN 0.632 9.134 8.230 0.453 0.000 0.466 189 L N 7.215 128.585 121.223 0.244 0.000 2.262 189 L HA 0.594 nan 4.340 nan 0.000 0.288 189 L C -2.364 174.640 176.870 0.224 0.000 1.035 189 L CA -1.050 53.924 54.840 0.224 0.000 0.820 189 L CB 2.158 44.299 42.059 0.136 0.000 1.204 189 L HN 0.887 9.264 8.230 0.246 0.000 0.424 190 S N 8.462 124.257 115.700 0.158 0.000 2.437 190 S HA 0.625 nan 4.470 nan 0.000 0.305 190 S C -1.778 172.828 174.600 0.010 0.000 1.109 190 S CA -0.463 57.725 58.200 -0.020 0.000 1.099 190 S CB 1.114 64.307 63.200 -0.011 0.000 1.004 190 S HN 0.617 9.035 8.310 0.179 0.000 0.475 191 V N 4.904 124.802 119.914 -0.027 0.000 2.656 191 V HA 0.645 nan 4.120 nan 0.000 0.307 191 V C -1.207 174.880 176.094 -0.013 0.000 1.051 191 V CA -1.869 60.472 62.300 0.068 0.000 0.893 191 V CB 3.231 35.153 31.823 0.166 0.000 0.999 191 V HN 0.785 8.881 8.190 -0.156 0.000 0.426 192 S N 4.601 120.298 115.700 -0.005 0.000 2.565 192 S HA 0.686 nan 4.470 nan 0.000 0.274 192 S C -1.092 173.500 174.600 -0.014 0.000 1.309 192 S CA -0.746 57.439 58.200 -0.026 0.000 1.043 192 S CB 1.241 64.422 63.200 -0.031 0.000 0.939 192 S HN 0.802 9.128 8.310 0.025 0.000 0.504 193 D N 3.828 124.235 120.400 0.011 0.000 2.610 193 D HA 0.377 nan 4.640 nan 0.000 0.271 193 D C -2.549 173.828 176.300 0.128 0.000 1.174 193 D CA -0.884 53.140 54.000 0.041 0.000 0.949 193 D CB 4.136 44.956 40.800 0.034 0.000 1.430 193 D HN 0.612 8.989 8.370 0.011 0.000 0.467 194 F N -0.828 119.105 119.950 -0.028 0.000 2.641 194 F HA 0.568 nan 4.527 nan 0.000 0.308 194 F C -2.489 173.310 175.800 -0.001 0.000 1.105 194 F CA -1.720 56.268 58.000 -0.019 0.000 0.964 194 F CB 4.193 43.176 39.000 -0.027 0.000 1.294 194 F HN -0.077 8.284 8.300 0.101 0.000 0.442 195 D N 3.848 123.476 120.400 -1.286 0.000 2.937 195 D HA 0.046 nan 4.640 nan 0.000 0.215 195 D C -1.581 174.047 176.300 -1.119 0.000 1.274 195 D CA -0.499 52.814 54.000 -1.146 0.000 0.869 195 D CB 1.525 42.060 40.800 -0.441 0.000 1.675 195 D HN 0.024 7.797 8.370 -0.994 0.000 0.538 196 N N 2.347 120.569 118.700 -0.797 0.000 2.272 196 N HA -0.285 nan 4.740 nan 0.000 0.185 196 N C 0.912 176.362 175.510 -0.100 0.000 1.014 196 N CA 2.282 55.223 53.050 -0.182 0.000 0.870 196 N CB -0.521 37.975 38.487 0.016 0.000 0.975 196 N HN 0.338 8.294 8.380 -0.707 0.000 0.433 197 A N -2.893 119.843 122.820 -0.141 0.000 2.281 197 A HA 0.016 nan 4.320 nan 0.000 0.231 197 A C -1.059 176.483 177.584 -0.070 0.000 1.317 197 A CA 0.718 52.709 52.037 -0.077 0.000 0.959 197 A CB -1.690 17.266 19.000 -0.072 0.000 0.900 197 A HN 0.282 8.326 8.150 -0.198 -0.013 0.497 198 K N -4.339 116.019 120.400 -0.070 0.000 2.084 198 K HA -0.018 nan 4.320 nan 0.000 0.146 198 K C 0.235 176.846 176.600 0.018 0.000 2.005 198 K CA -0.212 56.054 56.287 -0.035 0.000 1.016 198 K CB 0.258 32.722 32.500 -0.059 0.000 1.999 198 K HN -0.641 7.447 8.250 -0.081 0.113 0.451 199 G N -0.243 108.599 108.800 0.070 0.000 2.598 199 G HA2 -0.384 nan 3.960 nan 0.000 0.244 199 G HA3 -0.384 nan 3.960 nan 0.000 0.244 199 G C -2.087 173.041 174.900 0.379 0.000 1.302 199 G CA -0.289 44.990 45.100 0.297 0.000 0.903 199 G HN 0.134 8.414 8.290 -0.016 0.000 0.575 200 L N 1.151 122.558 121.223 0.307 0.000 2.380 200 L HA 0.033 nan 4.340 nan 0.000 0.273 200 L C -0.112 176.821 176.870 0.104 0.000 1.138 200 L CA 0.914 55.881 54.840 0.212 0.000 0.832 200 L CB -0.051 42.060 42.059 0.086 0.000 1.124 200 L HN 0.178 8.540 8.230 0.220 0.000 0.454 201 N N 0.650 119.390 118.700 0.068 0.000 2.825 201 N HA 0.231 nan 4.740 nan 0.000 0.253 201 N C -2.555 172.944 175.510 -0.018 0.000 1.426 201 N CA -0.666 52.395 53.050 0.019 0.000 0.851 201 N CB 3.366 41.857 38.487 0.007 0.000 1.470 201 N HN 0.370 8.696 8.380 0.084 0.104 0.517 202 V N -0.306 119.574 119.914 -0.056 0.000 2.495 202 V HA 0.390 nan 4.120 nan 0.000 0.298 202 V C -0.286 175.666 176.094 -0.236 0.000 1.031 202 V CA -1.031 61.174 62.300 -0.159 0.000 0.871 202 V CB 1.560 33.258 31.823 -0.207 0.000 0.988 202 V HN 0.137 8.307 8.190 -0.033 0.000 0.432 203 K N 5.883 126.114 120.400 -0.280 0.000 2.185 203 K HA 0.394 nan 4.320 nan 0.000 0.269 203 K C -1.437 174.808 176.600 -0.593 0.000 0.987 203 K CA -1.769 54.295 56.287 -0.372 0.000 0.865 203 K CB 1.998 34.330 32.500 -0.281 0.000 1.090 203 K HN 0.483 8.613 8.250 -0.199 0.000 0.450 204 H N 3.165 121.993 119.070 -0.402 0.000 2.511 204 H HA 0.363 nan 4.556 nan 0.000 0.328 204 H C -0.647 174.414 175.328 -0.444 0.000 1.044 204 H CA -0.792 55.089 56.048 -0.278 0.000 1.212 204 H CB 1.223 30.902 29.762 -0.138 0.000 1.428 204 H HN 0.307 8.407 8.280 -0.300 0.000 0.483 205 Y N 3.855 124.203 120.300 0.081 0.000 2.352 205 Y HA 0.148 nan 4.550 nan 0.000 0.339 205 Y C -1.227 174.709 175.900 0.060 0.000 0.992 205 Y CA -1.453 56.670 58.100 0.038 0.000 1.100 205 Y CB 2.069 40.506 38.460 -0.040 0.000 1.192 205 Y HN 0.871 9.250 8.280 0.165 0.000 0.458 206 K N 3.168 123.673 120.400 0.175 0.000 2.237 206 K HA 0.323 nan 4.320 nan 0.000 0.270 206 K C -0.809 175.860 176.600 0.116 0.000 1.015 206 K CA -0.309 56.053 56.287 0.126 0.000 0.949 206 K CB 0.969 33.513 32.500 0.073 0.000 0.976 206 K HN 0.279 8.624 8.250 0.159 0.000 0.472 207 I N 5.855 126.506 120.570 0.135 0.000 2.418 207 I HA 0.238 nan 4.170 nan 0.000 0.287 207 I C -1.246 174.932 176.117 0.103 0.000 1.008 207 I CA -0.844 60.534 61.300 0.130 0.000 1.104 207 I CB 1.838 39.983 38.000 0.241 0.000 1.264 207 I HN 0.789 9.001 8.210 0.173 0.101 0.438 208 R N 6.603 126.991 120.500 -0.185 0.000 2.540 208 R HA 0.421 nan 4.340 nan 0.000 0.287 208 R C -1.721 174.555 176.300 -0.040 0.000 0.980 208 R CA -2.422 53.558 56.100 -0.200 0.000 0.966 208 R CB 2.123 32.092 30.300 -0.552 0.000 1.106 208 R HN 0.516 8.511 8.270 -0.459 0.000 0.480 209 K N 2.559 122.989 120.400 0.049 0.000 2.265 209 K HA 0.252 nan 4.320 nan 0.000 0.267 209 K C -0.635 175.939 176.600 -0.045 0.000 0.994 209 K CA -1.238 54.989 56.287 -0.099 0.000 0.860 209 K CB 0.919 33.358 32.500 -0.102 0.000 1.099 209 K HN 0.150 8.441 8.250 0.068 0.000 0.448 210 L N 6.809 128.014 121.223 -0.030 0.000 2.426 210 L HA 0.009 nan 4.340 nan 0.000 0.271 210 L C 1.300 178.149 176.870 -0.035 0.000 1.169 210 L CA 0.333 55.196 54.840 0.037 0.000 0.836 210 L CB 0.650 42.741 42.059 0.053 0.000 1.112 210 L HN 0.569 8.632 8.230 -0.089 0.113 0.465 211 D N 2.211 122.607 120.400 -0.007 0.000 2.351 211 D HA -0.221 nan 4.640 nan 0.000 0.216 211 D C 0.108 176.391 176.300 -0.028 0.000 0.968 211 D CA 2.590 56.580 54.000 -0.017 0.000 0.899 211 D CB -0.266 40.535 40.800 0.000 0.000 0.907 211 D HN 0.502 8.883 8.370 0.017 0.000 0.514 212 S N -2.338 113.341 115.700 -0.034 0.000 2.383 212 S HA -0.127 nan 4.470 nan 0.000 0.227 212 S C 0.868 175.437 174.600 -0.051 0.000 1.026 212 S CA 0.911 59.090 58.200 -0.035 0.000 0.981 212 S CB 0.205 63.384 63.200 -0.035 0.000 0.818 212 S HN -0.306 7.954 8.310 -0.029 0.033 0.472 213 G N -0.331 108.411 108.800 -0.097 0.000 3.033 213 G HA2 -0.123 nan 3.960 nan 0.000 0.208 213 G HA3 -0.123 nan 3.960 nan 0.000 0.208 213 G C -0.212 174.497 174.900 -0.318 0.000 1.006 213 G CA -0.507 44.499 45.100 -0.155 0.000 0.808 213 G HN -0.261 7.858 8.290 -0.102 0.109 0.499 214 G N 0.452 109.122 108.800 -0.217 0.000 2.683 214 G HA2 0.348 nan 3.960 nan 0.000 0.260 214 G HA3 0.348 nan 3.960 nan 0.000 0.260 214 G C -2.019 172.650 174.900 -0.385 0.000 1.238 214 G CA -0.333 44.659 45.100 -0.181 0.000 0.934 214 G HN -0.776 7.438 8.290 -0.126 0.000 0.534 215 F N -2.189 117.891 119.950 0.217 0.000 2.565 215 F HA 0.764 nan 4.527 nan 0.000 0.313 215 F C -1.496 174.518 175.800 0.357 0.000 1.091 215 F CA -1.165 56.975 58.000 0.233 0.000 0.915 215 F CB 3.953 43.068 39.000 0.193 0.000 1.208 215 F HN 0.200 8.603 8.300 0.333 0.097 0.453 216 Y N -3.231 117.297 120.300 0.380 0.000 2.597 216 Y HA 0.568 nan 4.550 nan 0.000 0.340 216 Y C -2.192 173.892 175.900 0.306 0.000 1.097 216 Y CA -1.600 56.700 58.100 0.332 0.000 1.037 216 Y CB 2.614 41.166 38.460 0.154 0.000 1.305 216 Y HN 0.656 8.953 8.280 0.028 0.000 0.463 217 I N -0.129 120.690 120.570 0.415 0.000 3.565 217 I HA 0.273 nan 4.170 nan 0.000 0.287 217 I C -0.047 176.314 176.117 0.405 0.000 1.193 217 I CA 0.674 62.136 61.300 0.269 0.000 1.402 217 I CB 1.592 39.667 38.000 0.124 0.000 1.284 217 I HN 0.601 9.153 8.210 0.571 0.000 0.454 218 T N -3.573 111.239 114.554 0.430 0.000 2.864 218 T HA 0.379 nan 4.350 nan 0.000 0.289 218 T C 0.270 175.064 174.700 0.157 0.000 1.082 218 T CA -1.450 60.824 62.100 0.291 0.000 1.009 218 T CB 2.677 71.660 68.868 0.193 0.000 1.234 218 T HN -0.498 8.014 8.240 0.453 0.000 0.526 219 S N -0.400 115.309 115.700 0.016 0.000 2.447 219 S HA -0.136 nan 4.470 nan 0.000 0.233 219 S C 0.880 175.430 174.600 -0.083 0.000 1.006 219 S CA 2.132 60.268 58.200 -0.106 0.000 0.957 219 S CB -0.226 62.919 63.200 -0.092 0.000 0.773 219 S HN 0.369 8.708 8.310 0.048 0.000 0.507 220 R N 0.366 120.849 120.500 -0.028 0.000 2.091 220 R HA -0.150 nan 4.340 nan 0.000 0.238 220 R C 0.366 176.579 176.300 -0.145 0.000 1.136 220 R CA 1.711 57.779 56.100 -0.054 0.000 0.959 220 R CB 0.340 30.642 30.300 0.004 0.000 0.856 220 R HN -0.542 7.710 8.270 0.023 0.032 0.437 221 T N -0.547 113.893 114.554 -0.189 0.000 2.933 221 T HA 0.320 nan 4.350 nan 0.000 0.305 221 T C -2.496 171.873 174.700 -0.551 0.000 1.092 221 T CA -0.426 61.392 62.100 -0.471 0.000 1.008 221 T CB 2.227 70.670 68.868 -0.709 0.000 1.102 221 T HN -0.537 7.660 8.240 -0.072 0.000 0.469 222 Q N 0.701 120.080 119.800 -0.701 0.000 2.496 222 Q HA 0.714 nan 4.340 nan 0.000 0.286 222 Q C -1.672 173.804 176.000 -0.873 0.000 1.103 222 Q CA -1.371 54.130 55.803 -0.503 0.000 0.813 222 Q CB 2.795 31.436 28.738 -0.161 0.000 1.444 222 Q HN 0.045 7.921 8.270 -0.657 0.000 0.443 223 F N -2.278 117.725 119.950 0.088 0.000 2.599 223 F HA 0.250 nan 4.527 nan 0.000 0.311 223 F C -0.049 175.854 175.800 0.171 0.000 1.076 223 F CA -0.894 57.159 58.000 0.088 0.000 0.937 223 F CB 3.327 42.385 39.000 0.098 0.000 1.282 223 F HN 0.419 8.839 8.300 0.200 0.000 0.460 224 N N 1.071 119.960 118.700 0.315 0.000 2.416 224 N HA -0.179 nan 4.740 nan 0.000 0.177 224 N C -1.568 174.177 175.510 0.392 0.000 1.036 224 N CA 1.619 54.822 53.050 0.255 0.000 0.901 224 N CB 0.471 39.049 38.487 0.152 0.000 0.976 224 N HN 0.597 9.151 8.380 0.290 0.000 0.444 225 S N -4.611 111.331 115.700 0.402 0.000 2.625 225 S HA 0.116 nan 4.470 nan 0.000 0.271 225 S C -0.402 174.134 174.600 -0.106 0.000 1.161 225 S CA -0.939 57.411 58.200 0.249 0.000 0.820 225 S CB 2.267 65.547 63.200 0.133 0.000 1.137 225 S HN -0.798 7.704 8.310 0.373 0.031 0.470 226 L N 1.654 122.554 121.223 -0.539 0.000 2.093 226 L HA -0.307 nan 4.340 nan 0.000 0.208 226 L C 1.447 178.016 176.870 -0.501 0.000 1.085 226 L CA 3.557 58.025 54.840 -0.619 0.000 0.755 226 L CB -0.335 41.326 42.059 -0.664 0.000 0.904 226 L HN 0.486 8.363 8.230 -0.588 0.000 0.435 227 Q N -1.233 118.454 119.800 -0.189 0.000 2.061 227 Q HA -0.443 nan 4.340 nan 0.000 0.204 227 Q C 2.295 178.178 176.000 -0.195 0.000 0.984 227 Q CA 3.558 59.301 55.803 -0.099 0.000 0.846 227 Q CB -0.887 27.966 28.738 0.191 0.000 0.902 227 Q HN 0.002 8.254 8.270 -0.031 0.000 0.421 228 Q N -0.526 119.211 119.800 -0.105 0.000 2.124 228 Q HA -0.328 nan 4.340 nan 0.000 0.202 228 Q C 2.670 178.468 176.000 -0.337 0.000 0.977 228 Q CA 3.118 58.881 55.803 -0.066 0.000 0.850 228 Q CB -0.122 28.696 28.738 0.133 0.000 0.901 228 Q HN -0.229 8.018 8.270 -0.038 0.000 0.429 229 L N -0.102 120.736 121.223 -0.643 0.000 2.017 229 L HA -0.370 nan 4.340 nan 0.000 0.208 229 L C 1.515 177.970 176.870 -0.691 0.000 1.073 229 L CA 3.387 57.484 54.840 -1.239 0.000 0.745 229 L CB -0.042 41.553 42.059 -0.774 0.000 0.894 229 L HN -0.257 7.633 8.230 -0.424 0.086 0.432 230 V N -1.306 118.255 119.914 -0.590 0.000 2.295 230 V HA -0.552 nan 4.120 nan 0.000 0.246 230 V C 1.890 177.734 176.094 -0.417 0.000 1.049 230 V CA 4.267 66.222 62.300 -0.575 0.000 1.024 230 V CB -1.177 30.132 31.823 -0.857 0.000 0.648 230 V HN 0.234 8.034 8.190 -0.650 0.000 0.447 231 A N -0.514 122.116 122.820 -0.317 0.000 1.883 231 A HA -0.350 nan 4.320 nan 0.000 0.217 231 A C 1.588 179.066 177.584 -0.177 0.000 1.186 231 A CA 3.251 55.178 52.037 -0.184 0.000 0.624 231 A CB -0.723 18.223 19.000 -0.090 0.000 0.822 231 A HN -0.236 7.709 8.150 -0.342 0.000 0.444 232 Y N -0.408 119.709 120.300 -0.304 0.000 2.089 232 Y HA -0.481 nan 4.550 nan 0.000 0.282 232 Y C 1.968 177.682 175.900 -0.310 0.000 1.139 232 Y CA 4.225 62.172 58.100 -0.256 0.000 1.123 232 Y CB 0.255 38.557 38.460 -0.263 0.000 0.980 232 Y HN -0.362 7.818 8.280 -0.167 0.000 0.493 233 Y N -3.429 116.759 120.300 -0.187 0.000 2.574 233 Y HA -0.306 nan 4.550 nan 0.000 0.294 233 Y C 2.725 178.399 175.900 -0.376 0.000 1.142 233 Y CA 2.678 60.617 58.100 -0.269 0.000 1.314 233 Y CB -0.796 37.505 38.460 -0.265 0.000 0.991 233 Y HN -0.000 8.127 8.280 -0.254 0.000 0.555 234 S N 0.329 115.858 115.700 -0.284 0.000 2.423 234 S HA -0.262 nan 4.470 nan 0.000 0.231 234 S C 1.698 176.120 174.600 -0.296 0.000 1.014 234 S CA 4.035 62.074 58.200 -0.267 0.000 0.965 234 S CB -0.578 62.492 63.200 -0.216 0.000 0.785 234 S HN 0.334 8.345 8.310 -0.295 0.122 0.495 235 K N 0.061 120.184 120.400 -0.461 0.000 2.128 235 K HA -0.024 nan 4.320 nan 0.000 0.202 235 K C 0.858 176.904 176.600 -0.923 0.000 1.050 235 K CA 1.198 57.053 56.287 -0.720 0.000 0.966 235 K CB 1.171 33.104 32.500 -0.945 0.000 0.759 235 K HN -0.364 7.459 8.250 -0.476 0.141 0.454 236 H N -1.556 117.226 119.070 -0.481 0.000 2.727 236 H HA 0.209 nan 4.556 nan 0.000 0.330 236 H C -0.947 174.302 175.328 -0.131 0.000 0.986 236 H CA -1.225 54.599 56.048 -0.373 0.000 1.251 236 H CB 1.420 30.827 29.762 -0.592 0.000 1.493 236 H HN -0.186 7.638 8.280 -0.760 0.000 0.515 237 A N 3.749 126.589 122.820 0.034 0.000 1.858 237 A HA -0.165 nan 4.320 nan 0.000 0.216 237 A C -0.602 177.090 177.584 0.180 0.000 1.190 237 A CA 1.836 53.911 52.037 0.064 0.000 0.617 237 A CB 0.535 19.514 19.000 -0.035 0.000 0.827 237 A HN 0.518 8.657 8.150 -0.018 0.000 0.443 238 D N -4.706 115.791 120.400 0.162 0.000 2.704 238 D HA -0.332 nan 4.640 nan 0.000 0.232 238 D C -0.030 176.364 176.300 0.157 0.000 1.183 238 D CA 0.814 54.930 54.000 0.193 0.000 0.647 238 D CB -1.622 39.372 40.800 0.323 0.000 1.013 238 D HN 0.175 8.611 8.370 0.109 0.000 0.415 239 G N -6.452 102.394 108.800 0.076 0.000 2.307 239 G HA2 -0.314 nan 3.960 nan 0.000 0.210 239 G HA3 -0.314 nan 3.960 nan 0.000 0.210 239 G C -0.686 174.207 174.900 -0.012 0.000 1.005 239 G CA -0.419 44.711 45.100 0.051 0.000 0.634 239 G HN -0.106 8.220 8.290 0.059 0.000 0.496 240 L N 0.973 122.116 121.223 -0.134 0.000 2.473 240 L HA 0.052 nan 4.340 nan 0.000 0.268 240 L C 1.597 178.458 176.870 -0.016 0.000 1.215 240 L CA -0.474 54.193 54.840 -0.288 0.000 0.823 240 L CB 0.514 42.289 42.059 -0.473 0.000 1.099 240 L HN -0.449 7.560 8.230 -0.086 0.170 0.483 241 C N -2.434 116.947 119.300 0.136 0.000 2.419 241 C HA -0.219 nan 4.460 nan 0.000 0.283 241 C C -0.725 174.364 174.990 0.165 0.000 1.373 241 C CA 0.522 59.637 59.018 0.162 0.000 1.781 241 C CB -0.166 27.695 27.740 0.201 0.000 1.886 241 C HN 0.215 8.614 8.230 0.282 0.000 0.520 242 H N -1.477 117.594 119.070 0.002 0.000 3.003 242 H HA 0.182 nan 4.556 nan 0.000 0.327 242 H C -1.907 173.392 175.328 -0.047 0.000 1.353 242 H CA -1.231 54.815 56.048 -0.005 0.000 1.142 242 H CB 2.313 32.088 29.762 0.021 0.000 1.864 242 H HN -0.739 7.553 8.280 0.081 0.036 0.529 243 R N 1.455 121.834 120.500 -0.203 0.000 2.590 243 R HA -0.019 nan 4.340 nan 0.000 0.274 243 R C -0.317 176.011 176.300 0.047 0.000 1.061 243 R CA 0.174 56.211 56.100 -0.105 0.000 1.081 243 R CB 0.666 30.848 30.300 -0.196 0.000 0.984 243 R HN 0.232 8.098 8.270 -0.674 0.000 0.448 244 L N 5.022 126.177 121.223 -0.112 0.000 2.361 244 L HA -0.044 nan 4.340 nan 0.000 0.278 244 L C 0.172 177.053 176.870 0.018 0.000 1.113 244 L CA 0.551 55.276 54.840 -0.191 0.000 0.849 244 L CB -0.782 40.751 42.059 -0.876 0.000 1.155 244 L HN 0.316 8.324 8.230 -0.179 0.115 0.452 245 T N 1.276 115.957 114.554 0.212 0.000 3.234 245 T HA 0.114 nan 4.350 nan 0.000 0.235 245 T C 0.445 175.297 174.700 0.252 0.000 0.971 245 T CA 0.656 62.872 62.100 0.193 0.000 1.292 245 T CB 1.067 70.031 68.868 0.160 0.000 0.994 245 T HN 0.322 8.602 8.240 0.271 0.123 0.412 246 T N 5.375 120.073 114.554 0.240 0.000 2.794 246 T HA 0.285 nan 4.350 nan 0.000 0.280 246 T C -1.266 173.434 174.700 0.000 0.000 0.987 246 T CA -0.079 62.100 62.100 0.132 0.000 0.993 246 T CB 1.567 70.469 68.868 0.056 0.000 0.939 246 T HN -0.615 7.764 8.240 0.232 0.000 0.449 247 V N 4.643 124.485 119.914 -0.120 0.000 2.585 247 V HA 0.022 nan 4.120 nan 0.000 0.296 247 V C 0.448 176.420 176.094 -0.202 0.000 1.035 247 V CA 0.330 62.380 62.300 -0.417 0.000 1.084 247 V CB 0.050 31.793 31.823 -0.133 0.000 0.953 247 V HN 0.347 8.547 8.190 0.017 0.000 0.483 248 C N 9.306 128.461 119.300 -0.242 0.000 2.590 248 C HA 0.062 nan 4.460 nan 0.000 0.411 248 C C -1.290 173.768 174.990 0.113 0.000 1.420 248 C CA -0.662 58.289 59.018 -0.112 0.000 1.643 248 C CB -0.375 27.162 27.740 -0.340 0.000 2.528 248 C HN 0.273 8.236 8.230 -0.445 0.000 0.606 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.158 63.100 0.097 0.000 0.800 249 P CB 0.000 31.724 31.700 0.040 0.000 0.726