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 2c2k_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.589 177.584 0.008 0.000 1.274 175 A CA 0.000 52.041 52.037 0.007 0.000 0.836 175 A CB 0.000 19.004 19.000 0.007 0.000 0.831 176 S N -0.450 115.255 115.700 0.008 0.000 2.550 176 S HA 0.961 5.431 4.470 -0.000 0.000 0.270 176 S C -0.243 174.362 174.600 0.008 0.000 1.145 176 S CA -0.072 58.133 58.200 0.009 0.000 0.852 176 S CB 1.401 64.606 63.200 0.008 0.000 1.119 176 S HN 2.561 nan 8.310 nan 0.000 0.465 177 G N -0.305 108.500 108.800 0.010 0.000 2.649 177 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 177 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 177 G C 0.375 175.281 174.900 0.010 0.000 1.426 177 G CA -0.165 44.941 45.100 0.009 0.000 0.794 177 G HN 1.680 nan 8.290 nan 0.000 0.483 178 V N -2.245 117.674 119.914 0.009 0.000 3.129 178 V HA 0.162 4.281 4.120 -0.000 0.000 0.259 178 V C 1.089 177.190 176.094 0.012 0.000 1.116 178 V CA 2.050 64.356 62.300 0.010 0.000 1.127 178 V CB -0.257 31.571 31.823 0.008 0.000 0.742 178 V HN 0.603 nan 8.190 nan 0.000 0.474 179 D N 0.460 120.868 120.400 0.013 0.000 2.501 179 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 179 D C 0.108 176.419 176.300 0.019 0.000 1.198 179 D CA -0.036 53.973 54.000 0.015 0.000 0.830 179 D CB -0.143 40.665 40.800 0.013 0.000 1.014 179 D HN 0.742 nan 8.370 nan 0.000 0.496 180 D N -0.927 119.486 120.400 0.021 0.000 2.552 180 D HA 0.322 4.962 4.640 -0.000 0.000 0.239 180 D C -0.443 175.877 176.300 0.034 0.000 1.139 180 D CA -0.592 53.423 54.000 0.025 0.000 0.914 180 D CB 1.232 42.043 40.800 0.019 0.000 1.461 180 D HN -0.169 nan 8.370 nan 0.000 0.462 181 D N 0.029 120.456 120.400 0.046 0.000 2.737 181 D HA -0.155 4.485 4.640 -0.000 0.000 0.238 181 D C -0.429 175.915 176.300 0.073 0.000 1.157 181 D CA 0.381 54.421 54.000 0.068 0.000 0.694 181 D CB -0.641 40.189 40.800 0.049 0.000 1.021 181 D HN 0.313 nan 8.370 nan 0.000 0.420 182 M N 0.427 120.081 119.600 0.091 0.000 2.238 182 M HA 0.328 4.808 4.480 -0.000 0.000 0.347 182 M C 1.895 178.211 176.300 0.026 0.000 1.173 182 M CA 0.506 55.842 55.300 0.060 0.000 1.147 182 M CB 0.528 33.167 32.600 0.066 0.000 1.547 182 M HN 0.249 nan 8.290 nan 0.000 0.455 183 A N 2.949 125.752 122.820 -0.030 0.000 1.877 183 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 183 A C 0.780 178.234 177.584 -0.217 0.000 1.186 183 A CA 1.117 53.093 52.037 -0.101 0.000 0.620 183 A CB -0.422 18.539 19.000 -0.065 0.000 0.822 183 A HN 0.790 nan 8.150 nan 0.000 0.443 184 C N 0.656 119.879 119.300 -0.130 0.000 2.246 184 C HA 0.461 4.921 4.460 -0.000 0.000 0.329 184 C C 0.035 174.999 174.990 -0.044 0.000 1.221 184 C CA -0.762 58.179 59.018 -0.129 0.000 1.697 184 C CB -1.569 26.141 27.740 -0.051 0.000 2.312 184 C HN 0.549 nan 8.230 nan 0.000 0.509 185 H N 2.258 121.331 119.070 0.005 0.000 2.848 185 H HA 0.278 4.833 4.556 -0.000 0.000 0.317 185 H C 0.164 175.496 175.328 0.007 0.000 1.046 185 H CA 0.367 56.418 56.048 0.006 0.000 1.470 185 H CB 0.689 30.453 29.762 0.004 0.000 1.483 185 H HN 0.590 nan 8.280 nan 0.000 0.548 186 K N 3.237 123.720 120.400 0.138 0.000 2.443 186 K HA 0.436 4.755 4.320 -0.000 0.000 0.251 186 K C -0.814 175.820 176.600 0.057 0.000 0.972 186 K CA -1.023 55.310 56.287 0.078 0.000 0.833 186 K CB 2.547 35.081 32.500 0.057 0.000 1.317 186 K HN 0.418 nan 8.250 nan 0.000 0.441 187 I N -1.516 119.081 120.570 0.045 0.000 2.892 187 I HA 0.563 4.732 4.170 -0.000 0.000 0.306 187 I C -2.752 173.393 176.117 0.047 0.000 1.078 187 I CA -2.714 58.608 61.300 0.038 0.000 1.032 187 I CB 0.378 38.397 38.000 0.030 0.000 1.229 187 I HN 0.374 nan 8.210 nan 0.000 0.435 188 P HA 0.197 nan 4.420 nan 0.000 0.269 188 P C 1.149 178.500 177.300 0.085 0.000 1.209 188 P CA -0.401 62.736 63.100 0.061 0.000 0.776 188 P CB 0.744 32.481 31.700 0.062 0.000 0.876 189 V N -0.585 119.380 119.914 0.085 0.000 3.141 189 V HA -0.066 4.053 4.120 -0.000 0.000 0.265 189 V C 1.100 177.308 176.094 0.190 0.000 1.126 189 V CA 1.353 63.723 62.300 0.116 0.000 1.141 189 V CB -0.828 31.045 31.823 0.084 0.000 0.743 189 V HN 0.393 nan 8.190 nan 0.000 0.492 190 E N 1.142 121.431 120.200 0.149 0.000 2.474 190 E HA 0.408 4.758 4.350 -0.000 0.000 0.195 190 E C 1.126 177.918 176.600 0.321 0.000 1.039 190 E CA 0.615 57.107 56.400 0.153 0.000 0.881 190 E CB 0.638 30.353 29.700 0.026 0.000 0.970 190 E HN 0.758 nan 8.360 nan 0.000 0.486 191 A N 1.496 124.468 122.820 0.254 0.000 2.366 191 A HA 0.177 4.497 4.320 -0.000 0.000 0.249 191 A C 0.266 177.974 177.584 0.206 0.000 1.084 191 A CA -0.060 52.099 52.037 0.203 0.000 0.794 191 A CB 0.236 19.298 19.000 0.104 0.000 1.034 191 A HN 0.211 nan 8.150 nan 0.000 0.491 192 D N -1.682 118.785 120.400 0.112 0.000 3.017 192 D HA -0.148 4.491 4.640 -0.000 0.000 0.220 192 D C -0.819 175.406 176.300 -0.126 0.000 1.141 192 D CA 1.328 55.315 54.000 -0.021 0.000 0.848 192 D CB -1.685 39.053 40.800 -0.103 0.000 1.102 192 D HN 0.389 nan 8.370 nan 0.000 0.427 193 F N 0.160 120.107 119.950 -0.005 0.000 2.492 193 F HA 0.647 5.174 4.527 -0.000 0.000 0.327 193 F C 0.481 176.248 175.800 -0.055 0.000 1.079 193 F CA -0.877 57.080 58.000 -0.072 0.000 0.967 193 F CB 1.828 40.811 39.000 -0.029 0.000 1.169 193 F HN -0.103 nan 8.300 nan 0.000 0.472 194 L N 3.636 124.866 121.223 0.011 0.000 2.438 194 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 194 L C -1.951 174.852 176.870 -0.111 0.000 0.972 194 L CA -0.535 54.338 54.840 0.055 0.000 0.831 194 L CB 1.246 43.371 42.059 0.110 0.000 1.273 194 L HN 0.504 nan 8.230 nan 0.000 0.405 195 Y N 3.980 124.296 120.300 0.026 0.000 2.334 195 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 195 Y C 0.424 176.207 175.900 -0.196 0.000 0.960 195 Y CA -0.667 57.326 58.100 -0.178 0.000 1.164 195 Y CB 1.939 40.186 38.460 -0.355 0.000 1.155 195 Y HN 0.620 nan 8.280 nan 0.000 0.478 196 A N 4.664 127.467 122.820 -0.027 0.000 2.444 196 A HA 0.504 4.823 4.320 -0.000 0.000 0.332 196 A C -1.314 176.262 177.584 -0.012 0.000 1.430 196 A CA -0.485 51.615 52.037 0.104 0.000 0.975 196 A CB -0.645 18.539 19.000 0.306 0.000 1.147 196 A HN 0.681 nan 8.150 nan 0.000 0.524 197 Y N 1.291 121.568 120.300 -0.037 0.000 2.299 197 Y HA 0.206 4.756 4.550 -0.000 0.000 0.326 197 Y C 1.883 177.320 175.900 -0.772 0.000 1.164 197 Y CA 0.527 58.484 58.100 -0.238 0.000 1.234 197 Y CB 1.420 39.802 38.460 -0.131 0.000 1.219 197 Y HN 0.772 nan 8.280 nan 0.000 0.497 198 S N -0.318 114.920 115.700 -0.770 0.000 2.453 198 S HA -0.009 4.460 4.470 -0.000 0.000 0.231 198 S C 0.719 175.055 174.600 -0.440 0.000 1.005 198 S CA 0.960 58.444 58.200 -1.192 0.000 0.949 198 S CB -0.050 62.882 63.200 -0.446 0.000 0.774 198 S HN 0.688 nan 8.310 nan 0.000 0.510 199 T N 0.017 114.446 114.554 -0.208 0.000 2.816 199 T HA 0.652 5.001 4.350 -0.000 0.000 0.299 199 T C -0.975 173.672 174.700 -0.089 0.000 1.230 199 T CA -0.234 61.812 62.100 -0.090 0.000 1.007 199 T CB 1.391 70.250 68.868 -0.016 0.000 1.289 199 T HN 0.475 nan 8.240 nan 0.000 0.508 200 A N 2.495 125.259 122.820 -0.094 0.000 2.425 200 A HA 0.618 4.937 4.320 -0.000 0.000 0.242 200 A C -2.435 175.147 177.584 -0.004 0.000 1.077 200 A CA -0.994 50.983 52.037 -0.099 0.000 0.781 200 A CB -0.666 18.191 19.000 -0.239 0.000 1.020 200 A HN 0.628 nan 8.150 nan 0.000 0.494 201 P HA 0.236 nan 4.420 nan 0.000 0.262 201 P C 0.969 178.290 177.300 0.035 0.000 1.182 201 P CA 1.951 64.996 63.100 -0.092 0.000 0.761 201 P CB 0.519 32.145 31.700 -0.123 0.000 0.795 202 G N 1.115 109.870 108.800 -0.075 0.000 2.179 202 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 202 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 202 G C -0.241 174.484 174.900 -0.292 0.000 0.977 202 G CA -0.288 44.707 45.100 -0.175 0.000 0.641 202 G HN 0.432 nan 8.290 nan 0.000 0.533 203 Y N -0.491 119.710 120.300 -0.164 0.000 2.453 203 Y HA 0.688 5.238 4.550 -0.000 0.000 0.326 203 Y C 0.966 176.771 175.900 -0.159 0.000 1.186 203 Y CA -1.297 56.724 58.100 -0.133 0.000 1.200 203 Y CB 0.683 39.126 38.460 -0.029 0.000 1.247 203 Y HN 0.158 nan 8.280 nan 0.000 0.482 204 Y N 0.142 120.434 120.300 -0.013 0.000 2.385 204 Y HA 0.220 4.770 4.550 -0.000 0.000 0.346 204 Y C 0.683 176.456 175.900 -0.211 0.000 1.270 204 Y CA 0.464 58.452 58.100 -0.187 0.000 1.472 204 Y CB 0.766 39.008 38.460 -0.362 0.000 1.354 204 Y HN 0.408 nan 8.280 nan 0.000 0.611 205 S N 1.372 116.993 115.700 -0.131 0.000 2.502 205 S HA 0.424 4.894 4.470 -0.000 0.000 0.304 205 S C -1.523 172.836 174.600 -0.402 0.000 1.097 205 S CA -0.796 57.299 58.200 -0.175 0.000 1.045 205 S CB 0.279 63.426 63.200 -0.089 0.000 1.019 205 S HN 0.514 nan 8.310 nan 0.000 0.481 206 W N 3.430 124.448 121.300 -0.469 0.000 2.376 206 W HA 0.640 5.300 4.660 -0.001 0.000 0.322 206 W C 0.655 176.671 176.519 -0.837 0.000 1.160 206 W CA -0.645 56.188 57.345 -0.853 0.000 1.218 206 W CB 0.785 29.128 29.460 -1.862 0.000 1.205 206 W HN 0.574 nan 8.180 nan 0.000 0.559 207 R N 2.976 123.314 120.500 -0.271 0.000 2.564 207 R HA 0.223 4.562 4.340 -0.000 0.000 0.284 207 R C -1.002 175.331 176.300 0.055 0.000 1.031 207 R CA -0.732 55.297 56.100 -0.119 0.000 0.904 207 R CB 1.175 31.442 30.300 -0.055 0.000 1.199 207 R HN 0.538 nan 8.270 nan 0.000 0.443 208 N N 2.122 120.925 118.700 0.172 0.000 2.422 208 N HA -0.023 4.717 4.740 -0.000 0.000 0.264 208 N C 0.524 176.120 175.510 0.145 0.000 1.063 208 N CA 0.192 53.385 53.050 0.239 0.000 0.959 208 N CB 1.588 40.275 38.487 0.333 0.000 1.087 208 N HN 0.775 nan 8.380 nan 0.000 0.483 209 S N 3.137 118.906 115.700 0.115 0.000 2.488 209 S HA -0.160 4.310 4.470 -0.000 0.000 0.246 209 S C 1.373 176.017 174.600 0.073 0.000 0.992 209 S CA 1.028 59.274 58.200 0.076 0.000 0.963 209 S CB 0.103 63.340 63.200 0.061 0.000 0.754 209 S HN 0.755 nan 8.310 nan 0.000 0.519 210 K N 0.318 120.772 120.400 0.090 0.000 2.380 210 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 210 K C 0.562 177.212 176.600 0.084 0.000 1.201 210 K CA 0.606 56.939 56.287 0.076 0.000 0.916 210 K CB 0.398 32.939 32.500 0.068 0.000 1.187 210 K HN 0.184 nan 8.250 nan 0.000 0.498 211 D N 0.502 120.972 120.400 0.116 0.000 2.360 211 D HA 0.151 4.791 4.640 -0.000 0.000 0.210 211 D C 0.711 177.089 176.300 0.130 0.000 1.047 211 D CA 0.885 54.960 54.000 0.125 0.000 0.854 211 D CB 1.085 41.983 40.800 0.163 0.000 0.936 211 D HN 0.457 nan 8.370 nan 0.000 0.514 212 G N 1.155 110.031 108.800 0.126 0.000 2.592 212 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.684 212 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.684 212 G C -0.088 174.892 174.900 0.133 0.000 1.291 212 G CA -0.348 44.817 45.100 0.108 0.000 0.891 212 G HN 0.293 nan 8.290 nan 0.000 0.544 213 S N -0.347 115.411 115.700 0.097 0.000 2.572 213 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 213 S C 1.211 175.891 174.600 0.135 0.000 1.341 213 S CA 0.703 58.950 58.200 0.078 0.000 1.043 213 S CB 0.711 63.962 63.200 0.085 0.000 0.887 213 S HN 0.863 nan 8.310 nan 0.000 0.516 214 W N 1.314 122.502 121.300 -0.187 0.000 2.338 214 W HA -0.046 4.614 4.660 -0.001 0.000 0.304 214 W C 1.982 178.336 176.519 -0.275 0.000 1.212 214 W CA -0.051 56.902 57.345 -0.655 0.000 1.264 214 W CB -1.571 27.336 29.460 -0.921 0.000 1.142 214 W HN 0.873 nan 8.180 nan 0.000 0.512 215 F N 1.027 121.009 119.950 0.054 0.000 2.060 215 F HA -0.185 4.342 4.527 -0.000 0.000 0.295 215 F C 2.144 177.993 175.800 0.081 0.000 1.120 215 F CA 1.462 59.508 58.000 0.078 0.000 1.205 215 F CB -0.845 38.206 39.000 0.085 0.000 0.986 215 F HN -0.341 nan 8.300 nan 0.000 0.470 216 I N 0.584 121.131 120.570 -0.039 0.000 2.226 216 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 216 I C 2.325 178.392 176.117 -0.084 0.000 1.100 216 I CA 1.321 62.530 61.300 -0.151 0.000 1.374 216 I CB -1.614 36.383 38.000 -0.006 0.000 1.057 216 I HN 0.357 nan 8.210 nan 0.000 0.413 217 Q N 0.405 120.214 119.800 0.015 0.000 2.045 217 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 217 Q C 2.455 178.494 176.000 0.065 0.000 0.991 217 Q CA 2.324 58.169 55.803 0.069 0.000 0.851 217 Q CB -0.192 28.641 28.738 0.158 0.000 0.911 217 Q HN 0.429 nan 8.270 nan 0.000 0.418 218 S N 0.943 116.691 115.700 0.081 0.000 2.368 218 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 218 S C 1.847 176.458 174.600 0.018 0.000 1.030 218 S CA 0.930 59.197 58.200 0.112 0.000 0.999 218 S CB -0.291 63.026 63.200 0.195 0.000 0.844 218 S HN 0.239 nan 8.310 nan 0.000 0.459 219 L N 1.641 122.777 121.223 -0.145 0.000 1.994 219 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 219 L C 2.295 179.133 176.870 -0.054 0.000 1.071 219 L CA 1.735 56.469 54.840 -0.177 0.000 0.745 219 L CB -1.052 40.730 42.059 -0.462 0.000 0.892 219 L HN 0.324 nan 8.230 nan 0.000 0.431 220 C N -0.302 118.960 119.300 -0.064 0.000 2.413 220 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 220 C C 3.012 178.001 174.990 -0.001 0.000 1.248 220 C CA 0.659 59.657 59.018 -0.032 0.000 1.742 220 C CB -1.712 26.010 27.740 -0.030 0.000 2.017 220 C HN 0.740 nan 8.230 nan 0.000 0.481 221 A N 0.132 122.966 122.820 0.022 0.000 1.902 221 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 221 A C 2.169 179.782 177.584 0.048 0.000 1.181 221 A CA 1.817 53.873 52.037 0.032 0.000 0.623 221 A CB -0.455 18.580 19.000 0.059 0.000 0.818 221 A HN 0.490 nan 8.150 nan 0.000 0.443 222 M N -0.677 118.989 119.600 0.110 0.000 2.200 222 M HA 0.035 4.514 4.480 -0.000 0.000 0.265 222 M C 2.141 178.576 176.300 0.226 0.000 1.066 222 M CA 1.057 56.494 55.300 0.229 0.000 1.127 222 M CB -1.315 31.447 32.600 0.270 0.000 1.379 222 M HN 0.382 nan 8.290 nan 0.000 0.420 223 L N -0.250 121.056 121.223 0.139 0.000 2.056 223 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 223 L C 2.619 179.514 176.870 0.041 0.000 1.078 223 L CA 1.217 56.121 54.840 0.106 0.000 0.749 223 L CB -0.541 41.516 42.059 -0.004 0.000 0.901 223 L HN 0.291 nan 8.230 nan 0.000 0.433 224 K N -0.125 120.271 120.400 -0.006 0.000 2.063 224 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 224 K C 2.164 178.717 176.600 -0.078 0.000 1.048 224 K CA 1.779 58.041 56.287 -0.041 0.000 0.928 224 K CB 0.013 32.487 32.500 -0.044 0.000 0.713 224 K HN 0.282 nan 8.250 nan 0.000 0.442 225 Q N -1.238 118.473 119.800 -0.147 0.000 2.269 225 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 225 Q C 0.523 176.225 176.000 -0.497 0.000 0.946 225 Q CA 1.033 56.601 55.803 -0.391 0.000 0.877 225 Q CB 0.325 28.690 28.738 -0.622 0.000 0.963 225 Q HN 0.368 nan 8.270 nan 0.000 0.472 226 Y N -1.900 118.462 120.300 0.102 0.000 2.527 226 Y HA 0.448 4.998 4.550 -0.000 0.000 0.247 226 Y C 1.661 177.695 175.900 0.224 0.000 1.138 226 Y CA -0.000 58.189 58.100 0.148 0.000 1.228 226 Y CB 0.214 38.773 38.460 0.166 0.000 1.252 226 Y HN 0.168 nan 8.280 nan 0.000 0.531 227 A N 0.628 123.647 122.820 0.331 0.000 2.076 227 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 227 A C 1.486 179.361 177.584 0.486 0.000 1.160 227 A CA 2.174 54.459 52.037 0.413 0.000 0.653 227 A CB -0.518 18.595 19.000 0.189 0.000 0.801 227 A HN 0.462 nan 8.150 nan 0.000 0.455 228 D N -1.860 118.712 120.400 0.287 0.000 2.424 228 D HA 0.128 4.768 4.640 -0.000 0.000 0.220 228 D C 0.807 177.039 176.300 -0.113 0.000 1.150 228 D CA 0.165 54.224 54.000 0.099 0.000 0.831 228 D CB 0.065 40.846 40.800 -0.031 0.000 0.981 228 D HN 0.507 nan 8.370 nan 0.000 0.500 229 K N -0.572 119.960 120.400 0.220 0.000 2.574 229 K HA 0.299 4.619 4.320 -0.000 0.000 0.215 229 K C 0.304 177.142 176.600 0.397 0.000 1.485 229 K CA 0.023 56.440 56.287 0.216 0.000 1.006 229 K CB 1.474 34.119 32.500 0.242 0.000 1.254 229 K HN -0.012 nan 8.250 nan 0.000 0.580 230 L N 1.122 122.644 121.223 0.498 0.000 2.333 230 L HA 0.379 4.719 4.340 -0.000 0.000 0.263 230 L C -0.177 176.925 176.870 0.386 0.000 1.014 230 L CA -1.108 53.993 54.840 0.435 0.000 0.820 230 L CB 1.973 44.201 42.059 0.281 0.000 1.352 230 L HN -0.007 nan 8.230 nan 0.000 0.421 231 E N 0.579 120.872 120.200 0.155 0.000 2.398 231 E HA -0.043 4.306 4.350 -0.000 0.000 0.263 231 E C 0.421 176.924 176.600 -0.162 0.000 1.046 231 E CA 0.010 56.139 56.400 -0.453 0.000 0.908 231 E CB 0.769 30.034 29.700 -0.726 0.000 0.963 231 E HN 0.462 nan 8.360 nan 0.000 0.431 232 F N 4.198 123.896 119.950 -0.420 0.000 2.120 232 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 232 F C 1.923 177.673 175.800 -0.083 0.000 1.095 232 F CA 1.587 59.467 58.000 -0.200 0.000 1.249 232 F CB -0.130 38.678 39.000 -0.320 0.000 0.995 232 F HN 0.474 nan 8.300 nan 0.000 0.480 233 M N -0.847 118.627 119.600 -0.209 0.000 2.213 233 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 233 M C 2.254 178.538 176.300 -0.027 0.000 1.062 233 M CA 1.622 56.794 55.300 -0.214 0.000 1.105 233 M CB -1.785 30.716 32.600 -0.164 0.000 1.385 233 M HN 0.357 nan 8.290 nan 0.000 0.417 234 H N -0.580 118.448 119.070 -0.071 0.000 2.428 234 H HA 0.028 4.584 4.556 -0.000 0.000 0.296 234 H C 2.218 177.520 175.328 -0.044 0.000 1.062 234 H CA 0.741 56.759 56.048 -0.050 0.000 1.350 234 H CB 0.253 29.998 29.762 -0.028 0.000 1.403 234 H HN 0.279 nan 8.280 nan 0.000 0.533 235 I N 0.789 121.444 120.570 0.142 0.000 2.179 235 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 235 I C 2.055 178.228 176.117 0.094 0.000 1.088 235 I CA 1.094 62.492 61.300 0.164 0.000 1.357 235 I CB -0.156 38.063 38.000 0.365 0.000 1.051 235 I HN 0.238 nan 8.210 nan 0.000 0.409 236 L N 0.001 121.208 121.223 -0.028 0.000 2.191 236 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 236 L C 2.537 179.425 176.870 0.030 0.000 1.103 236 L CA 1.276 56.087 54.840 -0.049 0.000 0.769 236 L CB -0.836 41.071 42.059 -0.252 0.000 0.908 236 L HN 0.274 nan 8.230 nan 0.000 0.438 237 T N -1.081 113.486 114.554 0.021 0.000 2.821 237 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 237 T C 2.043 176.766 174.700 0.037 0.000 1.046 237 T CA 0.766 62.885 62.100 0.031 0.000 1.139 237 T CB -0.060 68.820 68.868 0.020 0.000 0.871 237 T HN 0.184 nan 8.240 nan 0.000 0.454 238 R N 0.907 121.425 120.500 0.029 0.000 2.096 238 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 238 R C 2.468 178.829 176.300 0.103 0.000 1.127 238 R CA 0.680 56.802 56.100 0.037 0.000 0.968 238 R CB -1.310 28.992 30.300 0.003 0.000 0.861 238 R HN 0.331 nan 8.270 nan 0.000 0.440 239 V N 2.041 122.031 119.914 0.127 0.000 2.343 239 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 239 V C 1.910 178.124 176.094 0.200 0.000 1.051 239 V CA 1.741 64.143 62.300 0.169 0.000 1.036 239 V CB -0.580 31.345 31.823 0.170 0.000 0.654 239 V HN 0.240 nan 8.190 nan 0.000 0.451 240 N N 0.304 119.105 118.700 0.168 0.000 2.069 240 N HA -0.205 4.534 4.740 -0.000 0.000 0.191 240 N C 1.977 177.564 175.510 0.128 0.000 1.031 240 N CA 1.771 54.911 53.050 0.150 0.000 0.852 240 N CB -0.442 38.103 38.487 0.096 0.000 1.018 240 N HN 0.447 nan 8.380 nan 0.000 0.423 241 R N 1.080 121.639 120.500 0.097 0.000 2.092 241 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 241 R C 2.065 178.421 176.300 0.095 0.000 1.119 241 R CA 1.274 57.419 56.100 0.075 0.000 0.970 241 R CB -0.022 30.305 30.300 0.044 0.000 0.864 241 R HN 0.149 nan 8.270 nan 0.000 0.440 242 K N -0.059 120.418 120.400 0.129 0.000 2.026 242 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 242 K C 1.823 178.568 176.600 0.241 0.000 1.048 242 K CA 1.654 58.031 56.287 0.150 0.000 0.929 242 K CB 0.026 32.637 32.500 0.185 0.000 0.713 242 K HN 0.072 nan 8.250 nan 0.000 0.439 243 V N 1.273 121.378 119.914 0.319 0.000 2.343 243 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 243 V C 2.433 178.712 176.094 0.309 0.000 1.051 243 V CA 1.975 64.531 62.300 0.427 0.000 1.036 243 V CB -0.655 31.383 31.823 0.358 0.000 0.654 243 V HN 0.500 nan 8.190 nan 0.000 0.451 244 A N 0.557 123.492 122.820 0.191 0.000 1.933 244 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 244 A C 2.445 180.062 177.584 0.056 0.000 1.175 244 A CA 2.561 54.669 52.037 0.117 0.000 0.628 244 A CB -0.716 18.332 19.000 0.081 0.000 0.814 244 A HN 0.649 nan 8.150 nan 0.000 0.444 245 T N -3.379 111.194 114.554 0.030 0.000 3.033 245 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 245 T C 1.485 176.114 174.700 -0.118 0.000 1.040 245 T CA 1.026 63.106 62.100 -0.034 0.000 1.133 245 T CB -0.115 68.736 68.868 -0.030 0.000 0.895 245 T HN 0.509 nan 8.240 nan 0.000 0.465 246 E N -0.120 119.971 120.200 -0.182 0.000 2.385 246 E HA 0.260 4.609 4.350 -0.000 0.000 0.194 246 E C -0.701 175.444 176.600 -0.758 0.000 1.013 246 E CA 0.111 56.239 56.400 -0.455 0.000 0.866 246 E CB 0.170 29.524 29.700 -0.577 0.000 0.832 246 E HN 0.487 nan 8.360 nan 0.000 0.500 247 F N 0.696 120.379 119.950 -0.445 0.000 2.508 247 F HA 0.410 4.937 4.527 -0.001 0.000 0.325 247 F C 0.001 175.323 175.800 -0.797 0.000 1.090 247 F CA -0.855 56.606 58.000 -0.898 0.000 0.945 247 F CB 1.809 39.820 39.000 -1.648 0.000 1.156 247 F HN -0.266 nan 8.300 nan 0.000 0.463 248 E N 1.277 121.139 120.200 -0.562 0.000 2.321 248 E HA 0.379 4.729 4.350 -0.000 0.000 0.281 248 E C -1.205 175.315 176.600 -0.134 0.000 0.910 248 E CA -0.674 55.566 56.400 -0.266 0.000 0.770 248 E CB 1.606 31.201 29.700 -0.176 0.000 1.225 248 E HN 0.640 nan 8.360 nan 0.000 0.417 249 S N 3.165 118.804 115.700 -0.103 0.000 2.584 249 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 249 S C -0.363 174.212 174.600 -0.042 0.000 1.346 249 S CA -0.521 57.535 58.200 -0.240 0.000 1.018 249 S CB 0.523 62.961 63.200 -1.271 0.000 0.899 249 S HN 0.438 nan 8.310 nan 0.000 0.542 250 F N 1.437 121.371 119.950 -0.026 0.000 2.536 250 F HA 0.640 5.167 4.527 -0.000 0.000 0.322 250 F C -0.327 175.547 175.800 0.123 0.000 1.144 250 F CA -0.201 57.899 58.000 0.167 0.000 0.924 250 F CB 1.821 40.873 39.000 0.087 0.000 1.181 250 F HN 0.814 nan 8.300 nan 0.000 0.438 251 S N 5.263 120.763 115.700 -0.332 0.000 2.536 251 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 251 S C 0.215 174.559 174.600 -0.426 0.000 1.134 251 S CA -0.602 57.408 58.200 -0.316 0.000 0.897 251 S CB 0.754 64.005 63.200 0.086 0.000 1.094 251 S HN 0.658 nan 8.310 nan 0.000 0.473 252 F N 1.072 120.868 119.950 -0.256 0.000 2.502 252 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 252 F C 1.294 177.022 175.800 -0.120 0.000 1.111 252 F CA 0.054 57.924 58.000 -0.217 0.000 1.445 252 F CB 0.295 39.239 39.000 -0.094 0.000 1.081 252 F HN 0.479 nan 8.300 nan 0.000 0.558 253 D N 0.706 121.180 120.400 0.122 0.000 2.347 253 D HA 0.237 4.876 4.640 -0.000 0.000 0.235 253 D C 0.979 177.386 176.300 0.178 0.000 1.149 253 D CA 0.091 54.182 54.000 0.151 0.000 0.850 253 D CB 1.605 42.516 40.800 0.184 0.000 1.061 253 D HN 0.111 nan 8.370 nan 0.000 0.487 254 A N 3.361 126.255 122.820 0.124 0.000 1.986 254 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 254 A C 2.058 179.740 177.584 0.163 0.000 1.171 254 A CA 1.925 54.040 52.037 0.130 0.000 0.640 254 A CB -0.558 18.491 19.000 0.082 0.000 0.811 254 A HN 0.645 nan 8.150 nan 0.000 0.451 255 T N -1.045 113.610 114.554 0.169 0.000 2.759 255 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 255 T C 0.969 175.659 174.700 -0.017 0.000 1.042 255 T CA 1.592 63.736 62.100 0.073 0.000 1.140 255 T CB -0.351 68.568 68.868 0.086 0.000 0.864 255 T HN 0.474 nan 8.240 nan 0.000 0.455 256 F N -0.303 119.725 119.950 0.130 0.000 2.664 256 F HA 0.322 4.849 4.527 -0.000 0.000 0.303 256 F C 0.757 176.693 175.800 0.226 0.000 1.092 256 F CA -0.872 57.267 58.000 0.232 0.000 1.305 256 F CB -0.171 38.973 39.000 0.241 0.000 1.054 256 F HN 0.139 nan 8.300 nan 0.000 0.565 257 H N 0.476 119.639 119.070 0.156 0.000 2.525 257 H HA 0.554 5.109 4.556 -0.000 0.000 0.339 257 H C 0.751 176.082 175.328 0.005 0.000 1.109 257 H CA -0.418 55.638 56.048 0.013 0.000 1.352 257 H CB 1.151 30.881 29.762 -0.053 0.000 1.461 257 H HN 0.157 nan 8.280 nan 0.000 0.533 258 A N 3.024 125.371 122.820 -0.789 0.000 2.791 258 A HA -0.181 4.139 4.320 -0.000 0.000 0.292 258 A C -0.151 177.305 177.584 -0.213 0.000 1.487 258 A CA 0.825 52.531 52.037 -0.552 0.000 0.760 258 A CB -2.027 16.642 19.000 -0.552 0.000 1.031 258 A HN 0.526 nan 8.150 nan 0.000 0.503 259 K N 0.129 120.428 120.400 -0.168 0.000 2.095 259 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 259 K C 0.357 176.980 176.600 0.038 0.000 0.977 259 K CA -0.413 55.876 56.287 0.004 0.000 0.900 259 K CB 0.921 33.550 32.500 0.215 0.000 1.060 259 K HN 0.391 nan 8.250 nan 0.000 0.449 260 K N 1.099 121.600 120.400 0.170 0.000 2.313 260 K HA 0.402 4.721 4.320 -0.000 0.000 0.235 260 K C -0.625 176.192 176.600 0.362 0.000 1.035 260 K CA -0.762 55.661 56.287 0.226 0.000 0.868 260 K CB 1.753 34.323 32.500 0.117 0.000 1.232 260 K HN 0.561 nan 8.250 nan 0.000 0.459 261 Q N 0.854 120.882 119.800 0.380 0.000 2.340 261 Q HA 0.445 4.785 4.340 -0.000 0.000 0.276 261 Q C -1.761 174.363 176.000 0.206 0.000 1.048 261 Q CA -0.587 55.421 55.803 0.341 0.000 0.832 261 Q CB 1.919 30.990 28.738 0.554 0.000 1.373 261 Q HN 0.495 nan 8.270 nan 0.000 0.409 262 I N 5.099 125.715 120.570 0.077 0.000 2.468 262 I HA 0.493 4.662 4.170 -0.000 0.000 0.285 262 I C -2.646 173.479 176.117 0.013 0.000 1.039 262 I CA -2.335 58.993 61.300 0.046 0.000 1.074 262 I CB 1.878 39.866 38.000 -0.021 0.000 1.228 262 I HN 0.597 nan 8.210 nan 0.000 0.436 263 P HA 0.068 nan 4.420 nan 0.000 0.271 263 P C -1.028 176.261 177.300 -0.019 0.000 1.244 263 P CA -0.215 62.862 63.100 -0.039 0.000 0.793 263 P CB 0.587 32.332 31.700 0.074 0.000 0.984 264 C N 2.726 122.013 119.300 -0.021 0.000 2.478 264 C HA 0.514 4.974 4.460 -0.000 0.000 0.334 264 C C -0.478 174.592 174.990 0.134 0.000 1.106 264 C CA -0.624 58.421 59.018 0.046 0.000 1.363 264 C CB -1.411 26.335 27.740 0.010 0.000 1.941 264 C HN 0.391 nan 8.230 nan 0.000 0.436 265 I N 6.225 126.854 120.570 0.097 0.000 2.352 265 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 265 I C -0.160 176.032 176.117 0.126 0.000 1.036 265 I CA 0.020 61.377 61.300 0.095 0.000 1.336 265 I CB 1.135 39.150 38.000 0.026 0.000 1.407 265 I HN 0.318 nan 8.210 nan 0.000 0.497 266 V N 5.606 125.635 119.914 0.193 0.000 2.304 266 V HA 0.224 4.344 4.120 -0.000 0.000 0.278 266 V C 0.074 176.300 176.094 0.220 0.000 1.018 266 V CA -0.322 62.107 62.300 0.215 0.000 0.814 266 V CB 1.238 33.252 31.823 0.318 0.000 1.021 266 V HN 0.775 nan 8.190 nan 0.000 0.440 267 S N 5.620 121.404 115.700 0.140 0.000 2.437 267 S HA 0.652 5.122 4.470 -0.000 0.000 0.305 267 S C 0.205 174.881 174.600 0.128 0.000 1.109 267 S CA -0.578 57.697 58.200 0.124 0.000 1.099 267 S CB 0.926 64.159 63.200 0.054 0.000 1.004 267 S HN 0.705 nan 8.310 nan 0.000 0.475 268 M N 5.136 124.834 119.600 0.164 0.000 2.692 268 M HA 0.295 4.775 4.480 -0.000 0.000 0.372 268 M C -0.710 175.661 176.300 0.120 0.000 1.192 268 M CA -0.103 55.288 55.300 0.153 0.000 0.928 268 M CB 0.288 33.020 32.600 0.220 0.000 1.366 268 M HN 0.387 nan 8.290 nan 0.000 0.517 269 L N 0.337 121.607 121.223 0.078 0.000 2.453 269 L HA 0.227 4.566 4.340 -0.000 0.000 0.261 269 L C 1.507 178.386 176.870 0.015 0.000 1.179 269 L CA 0.111 54.970 54.840 0.032 0.000 0.813 269 L CB 0.849 42.912 42.059 0.007 0.000 1.110 269 L HN 0.327 nan 8.230 nan 0.000 0.466 270 T N -2.968 111.584 114.554 -0.005 0.000 3.040 270 T HA 0.304 4.653 4.350 -0.000 0.000 0.266 270 T C 0.322 175.007 174.700 -0.025 0.000 1.005 270 T CA -0.252 61.843 62.100 -0.009 0.000 0.906 270 T CB 0.269 69.133 68.868 -0.006 0.000 1.082 270 T HN 0.502 nan 8.240 nan 0.000 0.531 271 K N 0.521 120.897 120.400 -0.041 0.000 2.522 271 K HA 0.477 4.796 4.320 -0.000 0.000 0.275 271 K C -1.152 175.395 176.600 -0.089 0.000 1.006 271 K CA -0.882 55.373 56.287 -0.052 0.000 0.890 271 K CB 2.205 34.675 32.500 -0.050 0.000 1.475 271 K HN 0.099 nan 8.250 nan 0.000 0.441 272 E N 0.851 120.990 120.200 -0.101 0.000 2.373 272 E HA 0.203 4.552 4.350 -0.000 0.000 0.263 272 E C -1.081 175.342 176.600 -0.295 0.000 1.073 272 E CA -0.451 55.819 56.400 -0.217 0.000 0.894 272 E CB 0.704 30.300 29.700 -0.174 0.000 1.008 272 E HN 0.113 nan 8.360 nan 0.000 0.420 273 L N 3.680 124.610 121.223 -0.488 0.000 2.372 273 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 273 L C -1.903 174.474 176.870 -0.821 0.000 0.988 273 L CA -0.436 54.096 54.840 -0.512 0.000 0.833 273 L CB 0.568 42.392 42.059 -0.391 0.000 1.236 273 L HN 0.407 nan 8.230 nan 0.000 0.410 274 Y N 4.691 124.701 120.300 -0.483 0.000 2.364 274 Y HA 0.365 4.914 4.550 -0.001 0.000 0.340 274 Y C 0.380 175.939 175.900 -0.568 0.000 0.975 274 Y CA -0.446 57.299 58.100 -0.592 0.000 1.089 274 Y CB 1.391 39.383 38.460 -0.780 0.000 1.192 274 Y HN 0.516 nan 8.280 nan 0.000 0.454 275 F N 0.697 120.610 119.950 -0.061 0.000 2.558 275 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 275 F C 0.465 176.325 175.800 0.101 0.000 1.119 275 F CA -0.145 57.851 58.000 -0.007 0.000 1.451 275 F CB -0.492 38.520 39.000 0.019 0.000 1.091 275 F HN 0.458 nan 8.300 nan 0.000 0.563 276 Y N -0.640 119.831 120.300 0.286 0.000 2.568 276 Y HA 0.630 5.179 4.550 -0.001 0.000 0.327 276 Y C 0.143 176.177 175.900 0.223 0.000 1.163 276 Y CA -1.856 56.375 58.100 0.218 0.000 1.219 276 Y CB 0.484 39.020 38.460 0.128 0.000 1.308 276 Y HN 0.036 nan 8.280 nan 0.000 0.503 277 H N 0.000 119.213 119.070 0.238 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.113 56.048 0.109 0.000 1.023 277 H CB 0.000 29.780 29.762 0.030 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496