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 2p2c_1_F DATA FIRST_RESID 209 DATA SEQUENCE MRLPTRSDMI CGYACLKGTA AMRNTKRGSW YIEALAQVFS ERACDMHVAD DATA SEQUENCE MLVKVNALIK DREGYAPGTE FHRCKEMSEY CSTLCRHLYL FPGHPP 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 209 M HA 0.000 nan 4.480 nan 0.000 0.227 209 M C 0.000 176.306 176.300 0.010 0.000 1.140 209 M CA 0.000 55.306 55.300 0.010 0.000 0.988 209 M CB 0.000 32.605 32.600 0.009 0.000 1.302 210 R N 0.513 121.019 120.500 0.010 0.000 2.720 210 R HA 0.960 5.301 4.340 0.000 0.000 0.272 210 R C -1.387 174.919 176.300 0.011 0.000 0.991 210 R CA -0.216 55.890 56.100 0.010 0.000 1.010 210 R CB 1.083 31.389 30.300 0.008 0.000 1.141 210 R HN 0.262 nan 8.270 nan 0.000 0.494 211 L N 1.275 122.504 121.223 0.010 0.000 2.502 211 L HA 0.640 4.980 4.340 0.000 0.000 0.253 211 L C -2.092 174.784 176.870 0.011 0.000 1.070 211 L CA -2.125 52.722 54.840 0.011 0.000 0.871 211 L CB 1.701 43.767 42.059 0.013 0.000 1.487 211 L HN 0.570 nan 8.230 nan 0.000 0.408 212 P HA 0.376 nan 4.420 nan 0.000 0.281 212 P C 0.241 177.548 177.300 0.011 0.000 1.264 212 P CA -0.534 62.572 63.100 0.011 0.000 0.824 212 P CB 0.964 32.670 31.700 0.011 0.000 1.092 213 T N -0.705 113.856 114.554 0.010 0.000 2.759 213 T HA -0.116 4.234 4.350 0.000 0.000 0.269 213 T C 0.839 175.547 174.700 0.013 0.000 1.042 213 T CA 1.265 63.371 62.100 0.011 0.000 1.140 213 T CB -0.148 68.726 68.868 0.009 0.000 0.864 213 T HN 0.333 nan 8.240 nan 0.000 0.455 214 R N 0.543 121.051 120.500 0.014 0.000 2.686 214 R HA 0.512 4.852 4.340 0.000 0.000 0.283 214 R C -1.442 174.869 176.300 0.018 0.000 0.978 214 R CA -0.308 55.802 56.100 0.016 0.000 0.897 214 R CB 1.594 31.904 30.300 0.018 0.000 1.192 214 R HN 0.326 nan 8.270 nan 0.000 0.457 215 S N 1.618 117.330 115.700 0.020 0.000 2.688 215 S HA 0.186 4.656 4.470 0.000 0.000 0.266 215 S C -1.379 173.235 174.600 0.023 0.000 1.061 215 S CA -0.546 57.667 58.200 0.022 0.000 0.844 215 S CB 1.010 64.221 63.200 0.019 0.000 1.103 215 S HN 0.812 nan 8.310 nan 0.000 0.471 216 D N 0.134 120.549 120.400 0.024 0.000 2.800 216 D HA -0.132 4.508 4.640 0.000 0.000 0.232 216 D C -0.258 176.057 176.300 0.026 0.000 1.137 216 D CA 1.353 55.367 54.000 0.024 0.000 0.718 216 D CB -1.398 39.416 40.800 0.023 0.000 1.084 216 D HN 0.645 nan 8.370 nan 0.000 0.432 217 M N 0.161 119.780 119.600 0.032 0.000 2.811 217 M HA 0.714 5.194 4.480 0.000 0.000 0.303 217 M C 0.034 176.364 176.300 0.050 0.000 1.227 217 M CA -0.878 54.443 55.300 0.036 0.000 0.874 217 M CB 2.936 35.559 32.600 0.038 0.000 1.681 217 M HN 0.101 nan 8.290 nan 0.000 0.500 218 I N 0.919 121.521 120.570 0.053 0.000 2.675 218 I HA 0.277 4.447 4.170 0.000 0.000 0.284 218 I C -2.005 174.156 176.117 0.073 0.000 1.285 218 I CA -0.342 61.008 61.300 0.084 0.000 1.079 218 I CB 1.160 39.188 38.000 0.047 0.000 1.318 218 I HN 0.809 nan 8.210 nan 0.000 0.439 219 C N 6.277 125.647 119.300 0.116 0.000 2.351 219 C HA 0.918 5.378 4.460 0.000 0.000 0.326 219 C C 0.593 175.617 174.990 0.056 0.000 1.272 219 C CA -0.008 59.013 59.018 0.005 0.000 1.650 219 C CB 0.515 28.212 27.740 -0.071 0.000 2.257 219 C HN 0.945 nan 8.230 nan 0.000 0.505 220 G N 4.576 113.346 108.800 -0.050 0.000 2.372 220 G HA2 0.620 4.580 3.960 0.000 0.000 0.323 220 G HA3 0.620 4.580 3.960 0.000 0.000 0.323 220 G C -1.647 173.116 174.900 -0.227 0.000 1.152 220 G CA -0.114 45.055 45.100 0.115 0.000 0.906 220 G HN 0.744 nan 8.290 nan 0.000 0.460 221 Y N 0.977 121.198 120.300 -0.131 0.000 2.377 221 Y HA 0.477 5.028 4.550 0.000 0.000 0.339 221 Y C 1.185 176.618 175.900 -0.777 0.000 1.011 221 Y CA -0.363 57.536 58.100 -0.335 0.000 1.093 221 Y CB 2.463 40.817 38.460 -0.176 0.000 1.201 221 Y HN 0.615 nan 8.280 nan 0.000 0.455 222 A N 1.300 123.662 122.820 -0.764 0.000 2.014 222 A HA 0.031 4.352 4.320 0.000 0.000 0.218 222 A C 0.601 178.004 177.584 -0.303 0.000 1.163 222 A CA 1.257 52.784 52.037 -0.850 0.000 0.652 222 A CB -0.685 18.089 19.000 -0.376 0.000 0.808 222 A HN 0.780 nan 8.150 nan 0.000 0.449 223 C N -3.122 116.075 119.300 -0.171 0.000 3.171 223 C HA 0.776 5.237 4.460 0.000 0.000 0.308 223 C C 0.133 175.069 174.990 -0.090 0.000 1.334 223 C CA -1.621 57.333 59.018 -0.107 0.000 1.473 223 C CB 0.344 28.017 27.740 -0.112 0.000 1.866 223 C HN 0.357 nan 8.230 nan 0.000 0.465 224 L N 1.633 122.802 121.223 -0.090 0.000 2.482 224 L HA 0.371 4.711 4.340 0.000 0.000 0.242 224 L C 0.854 177.652 176.870 -0.121 0.000 1.210 224 L CA -0.327 54.447 54.840 -0.110 0.000 0.819 224 L CB 0.203 42.210 42.059 -0.087 0.000 1.203 224 L HN 0.760 nan 8.230 nan 0.000 0.495 225 K N 0.654 120.974 120.400 -0.133 0.000 2.412 225 K HA 0.092 4.413 4.320 0.000 0.000 0.281 225 K C 0.669 177.215 176.600 -0.091 0.000 1.027 225 K CA 0.959 57.174 56.287 -0.120 0.000 0.989 225 K CB 0.329 32.754 32.500 -0.124 0.000 0.935 225 K HN 0.774 nan 8.250 nan 0.000 0.475 226 G N 2.971 111.723 108.800 -0.081 0.000 2.363 226 G HA2 -0.336 3.624 3.960 0.000 0.000 0.238 226 G HA3 -0.336 3.624 3.960 0.000 0.000 0.238 226 G C 0.351 175.206 174.900 -0.076 0.000 1.062 226 G CA 0.698 45.756 45.100 -0.070 0.000 0.629 226 G HN 0.927 nan 8.290 nan 0.000 0.514 227 T N -0.627 113.875 114.554 -0.086 0.000 2.788 227 T HA 0.824 5.174 4.350 0.000 0.000 0.280 227 T C 0.487 175.121 174.700 -0.110 0.000 0.984 227 T CA 0.717 62.756 62.100 -0.101 0.000 0.972 227 T CB 1.934 70.740 68.868 -0.103 0.000 1.039 227 T HN 1.802 nan 8.240 nan 0.000 0.530 228 A N 0.152 122.887 122.820 -0.141 0.000 2.312 228 A HA 0.884 5.204 4.320 0.000 0.000 0.310 228 A C -0.166 177.305 177.584 -0.188 0.000 1.139 228 A CA -0.847 51.102 52.037 -0.146 0.000 0.886 228 A CB 0.803 19.711 19.000 -0.153 0.000 1.350 228 A HN 1.487 nan 8.150 nan 0.000 0.479 229 A N 0.667 123.379 122.820 -0.179 0.000 2.304 229 A HA 0.615 4.935 4.320 0.000 0.000 0.314 229 A C -0.153 177.263 177.584 -0.281 0.000 1.187 229 A CA -0.429 51.466 52.037 -0.236 0.000 0.810 229 A CB 0.369 19.282 19.000 -0.146 0.000 1.183 229 A HN 0.791 nan 8.150 nan 0.000 0.487 230 M N 3.101 122.385 119.600 -0.527 0.000 2.268 230 M HA 0.124 4.604 4.480 0.000 0.000 0.349 230 M C 0.638 176.757 176.300 -0.301 0.000 1.485 230 M CA 0.422 55.439 55.300 -0.471 0.000 1.094 230 M CB 0.164 32.274 32.600 -0.817 0.000 1.843 230 M HN 0.873 nan 8.290 nan 0.000 0.460 231 R N 3.174 123.645 120.500 -0.049 0.000 2.674 231 R HA 0.584 4.924 4.340 0.000 0.000 0.266 231 R C -0.620 175.747 176.300 0.112 0.000 1.016 231 R CA -0.989 55.135 56.100 0.040 0.000 1.062 231 R CB 1.314 31.639 30.300 0.040 0.000 1.142 231 R HN 0.571 nan 8.270 nan 0.000 0.517 232 N N 0.193 118.973 118.700 0.134 0.000 2.478 232 N HA 0.030 4.770 4.740 0.000 0.000 0.291 232 N C -0.005 175.563 175.510 0.097 0.000 1.090 232 N CA -0.238 52.897 53.050 0.141 0.000 0.911 232 N CB 2.152 40.766 38.487 0.211 0.000 1.546 232 N HN 0.836 nan 8.380 nan 0.000 0.500 233 T N 0.824 115.418 114.554 0.068 0.000 2.848 233 T HA -0.137 4.213 4.350 0.000 0.000 0.269 233 T C 1.093 175.822 174.700 0.050 0.000 1.081 233 T CA 1.262 63.390 62.100 0.047 0.000 1.125 233 T CB 0.153 69.038 68.868 0.030 0.000 0.848 233 T HN 0.539 nan 8.240 nan 0.000 0.503 234 K N -0.579 119.859 120.400 0.063 0.000 2.387 234 K HA 0.273 4.594 4.320 0.000 0.000 0.197 234 K C 2.314 178.951 176.600 0.062 0.000 1.127 234 K CA -0.271 56.049 56.287 0.056 0.000 0.950 234 K CB 0.451 32.983 32.500 0.054 0.000 1.017 234 K HN 0.042 nan 8.250 nan 0.000 0.519 235 R N 0.370 120.921 120.500 0.085 0.000 2.279 235 R HA 0.218 4.558 4.340 0.000 0.000 0.195 235 R C 0.932 177.294 176.300 0.102 0.000 0.905 235 R CA 0.800 56.952 56.100 0.087 0.000 1.044 235 R CB 0.783 31.144 30.300 0.100 0.000 1.056 235 R HN 0.330 nan 8.270 nan 0.000 0.535 236 G N 0.417 109.287 108.800 0.116 0.000 2.482 236 G HA2 -0.258 3.702 3.960 0.000 0.000 0.214 236 G HA3 -0.258 3.702 3.960 0.000 0.000 0.214 236 G C -0.674 174.326 174.900 0.168 0.000 1.271 236 G CA -0.121 45.047 45.100 0.113 0.000 0.944 236 G HN 0.231 nan 8.290 nan 0.000 0.568 237 S N -0.522 115.270 115.700 0.153 0.000 2.554 237 S HA 0.505 4.975 4.470 0.000 0.000 0.278 237 S C 1.293 176.087 174.600 0.324 0.000 1.242 237 S CA 0.511 58.820 58.200 0.181 0.000 1.051 237 S CB 0.283 63.553 63.200 0.117 0.000 0.986 237 S HN 0.634 nan 8.310 nan 0.000 0.502 238 W N 3.231 124.589 121.300 0.097 0.000 2.338 238 W HA -0.109 4.552 4.660 0.000 0.000 0.304 238 W C 1.947 178.533 176.519 0.112 0.000 1.212 238 W CA 0.677 58.078 57.345 0.093 0.000 1.264 238 W CB -1.605 27.915 29.460 0.100 0.000 1.142 238 W HN 0.953 nan 8.180 nan 0.000 0.512 239 Y N 1.003 121.450 120.300 0.245 0.000 2.081 239 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 239 Y C 2.349 178.296 175.900 0.078 0.000 1.163 239 Y CA 1.865 60.047 58.100 0.135 0.000 1.135 239 Y CB -0.841 37.664 38.460 0.076 0.000 0.970 239 Y HN -0.237 nan 8.280 nan 0.000 0.498 240 I N 0.431 121.034 120.570 0.055 0.000 2.208 240 I HA -0.286 3.884 4.170 0.000 0.000 0.245 240 I C 2.267 178.337 176.117 -0.077 0.000 1.097 240 I CA 1.628 62.885 61.300 -0.071 0.000 1.363 240 I CB -1.470 36.538 38.000 0.013 0.000 1.051 240 I HN 0.379 nan 8.210 nan 0.000 0.413 241 E N 1.150 121.360 120.200 0.017 0.000 2.023 241 E HA -0.217 4.134 4.350 0.000 0.000 0.196 241 E C 2.358 178.941 176.600 -0.028 0.000 1.003 241 E CA 1.578 57.983 56.400 0.009 0.000 0.809 241 E CB -0.225 29.504 29.700 0.048 0.000 0.755 241 E HN 0.483 nan 8.360 nan 0.000 0.449 242 A N 1.186 123.997 122.820 -0.016 0.000 1.927 242 A HA -0.229 4.091 4.320 0.000 0.000 0.220 242 A C 2.165 179.700 177.584 -0.082 0.000 1.185 242 A CA 1.359 53.378 52.037 -0.029 0.000 0.639 242 A CB -0.662 18.349 19.000 0.018 0.000 0.820 242 A HN 0.162 nan 8.150 nan 0.000 0.451 243 L N -0.481 120.605 121.223 -0.229 0.000 1.976 243 L HA -0.108 4.233 4.340 0.000 0.000 0.209 243 L C 2.940 179.715 176.870 -0.159 0.000 1.071 243 L CA 2.250 56.902 54.840 -0.313 0.000 0.746 243 L CB -1.049 40.649 42.059 -0.602 0.000 0.890 243 L HN 0.386 nan 8.230 nan 0.000 0.432 244 A N -1.685 121.047 122.820 -0.147 0.000 1.978 244 A HA -0.246 4.074 4.320 0.000 0.000 0.220 244 A C 2.229 179.822 177.584 0.015 0.000 1.170 244 A CA 1.630 53.629 52.037 -0.064 0.000 0.636 244 A CB -0.502 18.464 19.000 -0.056 0.000 0.810 244 A HN 0.568 nan 8.150 nan 0.000 0.448 245 Q N -0.260 119.545 119.800 0.009 0.000 1.941 245 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 245 Q C 2.335 178.367 176.000 0.055 0.000 0.982 245 Q CA 1.959 57.776 55.803 0.024 0.000 0.839 245 Q CB -0.614 28.127 28.738 0.005 0.000 0.904 245 Q HN 0.427 nan 8.270 nan 0.000 0.427 246 V N 0.897 120.853 119.914 0.070 0.000 2.392 246 V HA -0.261 3.859 4.120 0.000 0.000 0.249 246 V C 2.248 178.396 176.094 0.091 0.000 1.059 246 V CA 1.728 64.071 62.300 0.072 0.000 1.051 246 V CB -0.753 31.114 31.823 0.073 0.000 0.658 246 V HN 0.199 nan 8.190 nan 0.000 0.455 247 F N 1.444 121.356 119.950 -0.064 0.000 2.084 247 F HA -0.189 4.338 4.527 0.000 0.000 0.296 247 F C 2.889 178.671 175.800 -0.031 0.000 1.111 247 F CA 1.815 59.781 58.000 -0.056 0.000 1.224 247 F CB -0.955 38.003 39.000 -0.069 0.000 0.991 247 F HN 0.266 nan 8.300 nan 0.000 0.471 248 S N -0.559 115.241 115.700 0.167 0.000 2.370 248 S HA -0.247 4.223 4.470 0.000 0.000 0.226 248 S C 1.976 176.605 174.600 0.047 0.000 1.033 248 S CA 1.560 59.813 58.200 0.088 0.000 1.011 248 S CB -0.607 62.631 63.200 0.063 0.000 0.852 248 S HN 0.358 nan 8.310 nan 0.000 0.457 249 E N 1.152 121.373 120.200 0.036 0.000 2.072 249 E HA 0.060 4.410 4.350 0.000 0.000 0.190 249 E C 1.977 178.578 176.600 0.001 0.000 0.982 249 E CA 0.954 57.364 56.400 0.017 0.000 0.803 249 E CB 0.079 29.787 29.700 0.013 0.000 0.755 249 E HN 0.367 nan 8.360 nan 0.000 0.453 250 R N -0.776 119.711 120.500 -0.023 0.000 2.437 250 R HA 0.358 4.698 4.340 0.000 0.000 0.257 250 R C 1.601 177.855 176.300 -0.077 0.000 0.927 250 R CA 0.636 56.710 56.100 -0.043 0.000 1.078 250 R CB 0.162 30.430 30.300 -0.054 0.000 1.161 250 R HN 0.127 nan 8.270 nan 0.000 0.529 251 A N 1.279 124.036 122.820 -0.104 0.000 2.084 251 A HA -0.224 4.096 4.320 0.000 0.000 0.221 251 A C 2.362 179.923 177.584 -0.038 0.000 1.161 251 A CA 1.793 53.750 52.037 -0.134 0.000 0.653 251 A CB -0.816 18.136 19.000 -0.080 0.000 0.802 251 A HN 0.562 nan 8.150 nan 0.000 0.457 252 C N -1.078 118.222 119.300 -0.000 0.000 2.450 252 C HA 0.079 4.539 4.460 0.000 0.000 0.279 252 C C 1.571 176.579 174.990 0.029 0.000 1.335 252 C CA 1.037 60.075 59.018 0.033 0.000 1.749 252 C CB -1.080 26.681 27.740 0.035 0.000 1.963 252 C HN 0.771 nan 8.230 nan 0.000 0.501 253 D N -1.508 118.907 120.400 0.025 0.000 2.539 253 D HA 0.318 4.958 4.640 0.000 0.000 0.232 253 D C 0.008 176.379 176.300 0.119 0.000 1.256 253 D CA -0.133 53.887 54.000 0.032 0.000 0.810 253 D CB -0.188 40.622 40.800 0.016 0.000 1.090 253 D HN 0.525 nan 8.370 nan 0.000 0.519 254 M N 1.985 121.662 119.600 0.128 0.000 2.327 254 M HA 0.303 4.783 4.480 0.000 0.000 0.298 254 M C -1.305 175.045 176.300 0.084 0.000 1.065 254 M CA -0.837 54.555 55.300 0.154 0.000 0.916 254 M CB 1.722 34.321 32.600 -0.000 0.000 1.630 254 M HN 0.100 nan 8.290 nan 0.000 0.442 255 H N 3.630 122.574 119.070 -0.210 0.000 2.582 255 H HA 0.237 4.794 4.556 0.000 0.000 0.345 255 H C 0.781 175.862 175.328 -0.412 0.000 1.104 255 H CA -0.666 55.059 56.048 -0.538 0.000 1.390 255 H CB 0.303 29.435 29.762 -1.050 0.000 1.461 255 H HN 0.597 nan 8.280 nan 0.000 0.551 256 V N 2.925 122.552 119.914 -0.480 0.000 2.280 256 V HA -0.426 3.695 4.120 0.000 0.000 0.258 256 V C 2.756 178.526 176.094 -0.540 0.000 1.081 256 V CA 3.135 65.153 62.300 -0.470 0.000 1.070 256 V CB -1.452 30.225 31.823 -0.244 0.000 0.666 256 V HN 0.948 nan 8.190 nan 0.000 0.450 257 A N -0.938 121.489 122.820 -0.656 0.000 1.933 257 A HA -0.250 4.070 4.320 0.000 0.000 0.218 257 A C 2.060 179.227 177.584 -0.696 0.000 1.175 257 A CA 2.037 53.667 52.037 -0.679 0.000 0.628 257 A CB -0.499 18.234 19.000 -0.444 0.000 0.814 257 A HN 0.570 nan 8.150 nan 0.000 0.444 258 D N -0.901 118.953 120.400 -0.909 0.000 2.249 258 D HA 0.019 4.659 4.640 0.000 0.000 0.205 258 D C 2.030 178.152 176.300 -0.296 0.000 0.962 258 D CA 0.734 54.454 54.000 -0.467 0.000 0.860 258 D CB -0.144 40.472 40.800 -0.307 0.000 0.955 258 D HN 0.461 nan 8.370 nan 0.000 0.505 259 M N -0.035 119.341 119.600 -0.373 0.000 2.175 259 M HA -0.059 4.422 4.480 0.000 0.000 0.264 259 M C 2.163 178.380 176.300 -0.138 0.000 1.063 259 M CA 0.822 55.963 55.300 -0.264 0.000 1.119 259 M CB -0.079 32.237 32.600 -0.474 0.000 1.377 259 M HN -0.004 nan 8.290 nan 0.000 0.415 260 L N -0.491 120.611 121.223 -0.202 0.000 2.141 260 L HA -0.155 4.186 4.340 0.000 0.000 0.209 260 L C 2.381 179.273 176.870 0.037 0.000 1.094 260 L CA 0.669 55.452 54.840 -0.095 0.000 0.763 260 L CB -0.657 41.150 42.059 -0.421 0.000 0.908 260 L HN 0.128 nan 8.230 nan 0.000 0.437 261 V N -0.522 119.391 119.914 -0.001 0.000 2.407 261 V HA -0.243 3.877 4.120 0.000 0.000 0.248 261 V C 2.627 178.765 176.094 0.074 0.000 1.055 261 V CA 1.449 63.814 62.300 0.108 0.000 1.049 261 V CB -0.517 31.349 31.823 0.072 0.000 0.662 261 V HN 0.357 nan 8.190 nan 0.000 0.455 262 K N 0.140 120.555 120.400 0.026 0.000 2.001 262 K HA -0.090 4.230 4.320 0.000 0.000 0.208 262 K C 2.191 178.826 176.600 0.059 0.000 1.048 262 K CA 1.201 57.505 56.287 0.029 0.000 0.932 262 K CB -0.715 31.784 32.500 -0.001 0.000 0.715 262 K HN 0.358 nan 8.250 nan 0.000 0.437 263 V N 2.359 122.317 119.914 0.073 0.000 2.380 263 V HA -0.305 3.815 4.120 0.000 0.000 0.251 263 V C 1.964 178.150 176.094 0.154 0.000 1.063 263 V CA 1.923 64.284 62.300 0.102 0.000 1.055 263 V CB -0.619 31.264 31.823 0.100 0.000 0.657 263 V HN 0.335 nan 8.190 nan 0.000 0.455 264 N N 0.386 119.189 118.700 0.172 0.000 2.043 264 N HA -0.137 4.603 4.740 0.000 0.000 0.193 264 N C 1.893 177.477 175.510 0.124 0.000 1.037 264 N CA 1.775 54.930 53.050 0.174 0.000 0.851 264 N CB -0.703 37.889 38.487 0.174 0.000 1.027 264 N HN 0.473 nan 8.380 nan 0.000 0.422 265 A N 0.997 123.873 122.820 0.094 0.000 1.892 265 A HA -0.132 4.188 4.320 0.000 0.000 0.218 265 A C 2.305 179.923 177.584 0.057 0.000 1.188 265 A CA 1.180 53.256 52.037 0.065 0.000 0.631 265 A CB -0.862 18.167 19.000 0.048 0.000 0.822 265 A HN 0.245 nan 8.150 nan 0.000 0.447 266 L N -0.466 120.792 121.223 0.058 0.000 1.976 266 L HA -0.178 4.163 4.340 0.000 0.000 0.209 266 L C 2.491 179.394 176.870 0.055 0.000 1.071 266 L CA 1.060 55.921 54.840 0.036 0.000 0.746 266 L CB -0.629 41.447 42.059 0.029 0.000 0.890 266 L HN 0.305 nan 8.230 nan 0.000 0.432 267 I N 0.441 121.085 120.570 0.124 0.000 2.315 267 I HA -0.329 3.841 4.170 0.000 0.000 0.251 267 I C 2.559 178.788 176.117 0.186 0.000 1.125 267 I CA 1.562 62.988 61.300 0.210 0.000 1.392 267 I CB -1.070 37.106 38.000 0.292 0.000 1.065 267 I HN 0.410 nan 8.210 nan 0.000 0.424 268 K N 0.885 121.362 120.400 0.128 0.000 2.097 268 K HA -0.198 4.122 4.320 0.000 0.000 0.205 268 K C 1.457 178.102 176.600 0.074 0.000 1.050 268 K CA 1.667 58.015 56.287 0.102 0.000 0.938 268 K CB 0.081 32.626 32.500 0.075 0.000 0.718 268 K HN 0.210 nan 8.250 nan 0.000 0.442 269 D N 0.351 120.775 120.400 0.040 0.000 2.194 269 D HA -0.072 4.568 4.640 0.000 0.000 0.204 269 D C 0.648 176.930 176.300 -0.031 0.000 0.964 269 D CA 0.471 54.474 54.000 0.005 0.000 0.846 269 D CB -0.115 40.678 40.800 -0.012 0.000 0.962 269 D HN 0.145 nan 8.370 nan 0.000 0.490 270 R N 1.297 121.752 120.500 -0.075 0.000 2.585 270 R HA 0.061 4.401 4.340 0.000 0.000 0.275 270 R C 0.059 176.270 176.300 -0.149 0.000 1.018 270 R CA 0.419 56.366 56.100 -0.255 0.000 1.072 270 R CB 0.496 30.447 30.300 -0.582 0.000 0.953 270 R HN -0.045 nan 8.270 nan 0.000 0.419 271 E N 1.628 121.724 120.200 -0.173 0.000 2.256 271 E HA 0.331 4.681 4.350 0.000 0.000 0.267 271 E C -0.822 175.834 176.600 0.093 0.000 0.892 271 E CA -1.045 55.374 56.400 0.031 0.000 0.775 271 E CB 1.669 31.369 29.700 -0.001 0.000 1.207 271 E HN 0.816 nan 8.360 nan 0.000 0.420 272 G N 1.850 110.861 108.800 0.352 0.000 2.380 272 G HA2 0.140 4.100 3.960 0.000 0.000 0.262 272 G HA3 0.140 4.100 3.960 0.000 0.000 0.262 272 G C -1.343 173.719 174.900 0.270 0.000 1.243 272 G CA 0.098 45.485 45.100 0.480 0.000 0.865 272 G HN 0.410 nan 8.290 nan 0.000 0.513 273 Y N 2.159 122.577 120.300 0.197 0.000 2.447 273 Y HA 0.538 5.088 4.550 0.000 0.000 0.325 273 Y C -0.039 176.045 175.900 0.306 0.000 0.976 273 Y CA -1.083 57.138 58.100 0.202 0.000 1.280 273 Y CB 1.297 39.827 38.460 0.116 0.000 1.104 273 Y HN 0.734 nan 8.280 nan 0.000 0.486 274 A N 8.380 131.265 122.820 0.109 0.000 3.044 274 A HA 0.387 4.707 4.320 0.000 0.000 0.289 274 A C -3.062 174.446 177.584 -0.128 0.000 1.236 274 A CA -1.201 50.810 52.037 -0.042 0.000 0.871 274 A CB 0.213 19.266 19.000 0.089 0.000 1.424 274 A HN 0.447 nan 8.150 nan 0.000 0.564 275 P HA 0.184 nan 4.420 nan 0.000 0.270 275 P C 0.905 177.974 177.300 -0.385 0.000 1.221 275 P CA 1.831 64.436 63.100 -0.825 0.000 0.788 275 P CB 0.495 31.788 31.700 -0.677 0.000 0.904 276 G N 0.231 108.841 108.800 -0.318 0.000 2.372 276 G HA2 -0.114 3.846 3.960 0.000 0.000 0.297 276 G HA3 -0.114 3.846 3.960 0.000 0.000 0.297 276 G C -0.223 174.611 174.900 -0.110 0.000 1.005 276 G CA 0.447 45.450 45.100 -0.161 0.000 1.173 276 G HN 0.818 nan 8.290 nan 0.000 0.511 277 T N -1.565 112.956 114.554 -0.056 0.000 2.722 277 T HA 0.378 4.728 4.350 0.000 0.000 0.314 277 T C 0.386 175.166 174.700 0.133 0.000 1.675 277 T CA -0.566 61.541 62.100 0.012 0.000 1.003 277 T CB 1.290 70.145 68.868 -0.022 0.000 1.602 277 T HN 0.078 nan 8.240 nan 0.000 0.496 278 E N -0.381 119.959 120.200 0.232 0.000 2.474 278 E HA 0.173 4.523 4.350 0.000 0.000 0.195 278 E C 0.344 177.150 176.600 0.342 0.000 1.039 278 E CA 0.156 56.707 56.400 0.252 0.000 0.881 278 E CB 0.034 29.853 29.700 0.198 0.000 0.970 278 E HN 0.404 nan 8.360 nan 0.000 0.486 279 F N -0.038 119.948 119.950 0.060 0.000 2.664 279 F HA 0.078 4.605 4.527 0.000 0.000 0.296 279 F C 1.118 176.988 175.800 0.116 0.000 1.125 279 F CA 0.023 58.060 58.000 0.062 0.000 1.444 279 F CB -0.357 38.670 39.000 0.046 0.000 1.114 279 F HN 0.018 nan 8.300 nan 0.000 0.576 280 H N 1.127 120.322 119.070 0.209 0.000 3.004 280 H HA 0.214 4.770 4.556 0.000 0.000 0.316 280 H C 0.911 176.315 175.328 0.127 0.000 1.014 280 H CA 0.089 56.212 56.048 0.124 0.000 1.454 280 H CB 0.206 29.991 29.762 0.038 0.000 1.472 280 H HN 0.136 nan 8.280 nan 0.000 0.571 281 R N 1.823 122.190 120.500 -0.220 0.000 3.532 281 R HA -0.188 4.152 4.340 0.000 0.000 0.284 281 R C -0.596 175.716 176.300 0.021 0.000 1.140 281 R CA 0.683 56.709 56.100 -0.122 0.000 0.768 281 R CB -2.096 28.122 30.300 -0.136 0.000 1.252 281 R HN 0.719 nan 8.270 nan 0.000 0.454 282 C N -1.418 117.933 119.300 0.084 0.000 2.354 282 C HA 0.833 5.293 4.460 0.000 0.000 0.381 282 C C 0.239 175.308 174.990 0.132 0.000 1.240 282 C CA -1.145 57.910 59.018 0.062 0.000 2.089 282 C CB 1.915 29.647 27.740 -0.014 0.000 2.234 282 C HN 0.228 nan 8.230 nan 0.000 0.544 283 K N 0.387 120.829 120.400 0.069 0.000 2.346 283 K HA 0.743 5.063 4.320 0.000 0.000 0.238 283 K C -1.076 175.549 176.600 0.041 0.000 1.039 283 K CA -0.225 56.136 56.287 0.125 0.000 0.861 283 K CB 1.717 34.265 32.500 0.079 0.000 1.278 283 K HN 0.985 nan 8.250 nan 0.000 0.460 284 E N 0.540 120.804 120.200 0.106 0.000 2.388 284 E HA 0.415 4.765 4.350 0.000 0.000 0.280 284 E C -1.813 174.844 176.600 0.094 0.000 1.019 284 E CA -0.597 55.813 56.400 0.017 0.000 0.806 284 E CB 1.617 31.239 29.700 -0.131 0.000 1.246 284 E HN 0.301 nan 8.360 nan 0.000 0.443 285 M N 3.007 122.632 119.600 0.042 0.000 2.271 285 M HA 0.381 4.861 4.480 0.000 0.000 0.285 285 M C -1.345 174.980 176.300 0.042 0.000 1.059 285 M CA -0.391 54.946 55.300 0.061 0.000 0.940 285 M CB 1.861 34.480 32.600 0.031 0.000 1.636 285 M HN 0.517 nan 8.290 nan 0.000 0.460 286 S N 2.954 118.711 115.700 0.095 0.000 2.681 286 S HA 0.860 5.330 4.470 0.000 0.000 0.270 286 S C -0.313 174.338 174.600 0.085 0.000 1.209 286 S CA -0.515 57.732 58.200 0.079 0.000 0.988 286 S CB 1.579 64.918 63.200 0.232 0.000 1.006 286 S HN 0.843 nan 8.310 nan 0.000 0.558 287 E N -0.738 119.525 120.200 0.105 0.000 2.447 287 E HA 0.545 4.895 4.350 0.000 0.000 0.279 287 E C -2.204 174.547 176.600 0.251 0.000 1.053 287 E CA -0.932 55.521 56.400 0.088 0.000 0.840 287 E CB 1.802 31.482 29.700 -0.033 0.000 1.409 287 E HN 0.863 nan 8.360 nan 0.000 0.461 288 Y N -1.461 118.928 120.300 0.147 0.000 2.521 288 Y HA 0.617 5.167 4.550 0.000 0.000 0.326 288 Y C -1.831 174.149 175.900 0.133 0.000 1.176 288 Y CA -1.263 56.955 58.100 0.197 0.000 1.079 288 Y CB 0.486 39.033 38.460 0.144 0.000 1.341 288 Y HN 0.537 nan 8.280 nan 0.000 0.456 289 C N 2.783 122.202 119.300 0.198 0.000 2.417 289 C HA 0.897 5.358 4.460 0.000 0.000 0.324 289 C C -0.163 174.950 174.990 0.205 0.000 1.240 289 C CA -0.438 58.623 59.018 0.072 0.000 1.632 289 C CB 1.170 28.955 27.740 0.075 0.000 2.241 289 C HN 0.898 nan 8.230 nan 0.000 0.499 290 S N 0.716 116.508 115.700 0.153 0.000 2.536 290 S HA 0.719 5.189 4.470 0.000 0.000 0.287 290 S C 0.135 174.784 174.600 0.082 0.000 1.101 290 S CA -0.156 58.139 58.200 0.160 0.000 0.950 290 S CB 1.523 64.862 63.200 0.232 0.000 1.056 290 S HN 0.942 nan 8.310 nan 0.000 0.481 291 T N 2.006 116.598 114.554 0.064 0.000 3.288 291 T HA 0.375 4.725 4.350 0.000 0.000 0.293 291 T C 0.372 175.091 174.700 0.032 0.000 1.008 291 T CA -0.388 61.736 62.100 0.040 0.000 0.929 291 T CB -0.582 68.307 68.868 0.035 0.000 1.152 291 T HN 0.538 nan 8.240 nan 0.000 0.517 292 L N 0.621 121.864 121.223 0.033 0.000 2.473 292 L HA 0.281 4.621 4.340 0.000 0.000 0.268 292 L C 0.877 177.752 176.870 0.008 0.000 1.215 292 L CA -0.642 54.209 54.840 0.017 0.000 0.823 292 L CB 0.453 42.515 42.059 0.005 0.000 1.099 292 L HN 0.386 nan 8.230 nan 0.000 0.483 293 C N 0.965 120.269 119.300 0.006 0.000 3.385 293 C HA 0.363 4.824 4.460 0.000 0.000 0.288 293 C C 0.567 175.560 174.990 0.005 0.000 1.429 293 C CA -0.386 58.635 59.018 0.005 0.000 1.778 293 C CB -0.633 27.116 27.740 0.016 0.000 2.503 293 C HN 0.771 nan 8.230 nan 0.000 0.646 294 R N -0.623 119.877 120.500 -0.001 0.000 2.664 294 R HA 0.301 4.641 4.340 0.000 0.000 0.266 294 R C -1.400 174.904 176.300 0.006 0.000 1.046 294 R CA -0.722 55.398 56.100 0.034 0.000 0.885 294 R CB 0.634 30.984 30.300 0.083 0.000 1.254 294 R HN 0.301 nan 8.270 nan 0.000 0.465 295 H N 1.098 120.121 119.070 -0.077 0.000 3.038 295 H HA 0.047 4.603 4.556 0.000 0.000 0.338 295 H C -0.237 174.956 175.328 -0.224 0.000 1.041 295 H CA 0.211 56.127 56.048 -0.219 0.000 1.394 295 H CB 0.406 29.859 29.762 -0.515 0.000 1.357 295 H HN 0.179 nan 8.280 nan 0.000 0.600 296 L N 4.575 125.703 121.223 -0.159 0.000 2.387 296 L HA 0.282 4.622 4.340 0.000 0.000 0.259 296 L C -1.642 175.042 176.870 -0.309 0.000 1.050 296 L CA -0.525 54.213 54.840 -0.169 0.000 0.922 296 L CB -0.487 41.507 42.059 -0.109 0.000 1.280 296 L HN 0.432 nan 8.230 nan 0.000 0.449 297 Y N 3.980 124.107 120.300 -0.289 0.000 2.313 297 Y HA 0.313 4.864 4.550 0.000 0.000 0.332 297 Y C 1.067 176.612 175.900 -0.592 0.000 1.071 297 Y CA -0.478 57.265 58.100 -0.596 0.000 1.169 297 Y CB 1.433 39.140 38.460 -1.254 0.000 1.192 297 Y HN 0.463 nan 8.280 nan 0.000 0.487 298 L N 3.414 124.503 121.223 -0.224 0.000 2.599 298 L HA 0.043 4.383 4.340 0.000 0.000 0.230 298 L C -0.088 176.806 176.870 0.041 0.000 1.141 298 L CA -0.060 54.736 54.840 -0.073 0.000 0.877 298 L CB -0.390 41.657 42.059 -0.020 0.000 1.009 298 L HN 0.634 nan 8.230 nan 0.000 0.447 299 F N 0.870 120.862 119.950 0.070 0.000 2.522 299 F HA -0.189 4.338 4.527 0.000 0.000 0.174 299 F C -1.273 174.560 175.800 0.054 0.000 1.063 299 F CA -0.897 57.111 58.000 0.012 0.000 0.813 299 F CB -1.929 37.045 39.000 -0.043 0.000 0.657 299 F HN 0.189 nan 8.300 nan 0.000 0.835 300 P HA 0.144 nan 4.420 nan 0.000 0.267 300 P C 0.884 178.281 177.300 0.161 0.000 1.200 300 P CA 0.822 64.012 63.100 0.151 0.000 0.772 300 P CB 0.849 32.610 31.700 0.102 0.000 0.855 301 G N 0.983 109.858 108.800 0.126 0.000 2.393 301 G HA2 -0.255 3.706 3.960 0.000 0.000 0.299 301 G HA3 -0.255 3.706 3.960 0.000 0.000 0.299 301 G C -0.158 174.817 174.900 0.126 0.000 0.990 301 G CA 0.741 45.901 45.100 0.099 0.000 1.118 301 G HN 1.004 nan 8.290 nan 0.000 0.513 302 H N -0.085 119.009 119.070 0.040 0.000 2.947 302 H HA 0.548 5.104 4.556 0.000 0.000 0.354 302 H C -1.398 173.931 175.328 0.001 0.000 1.085 302 H CA -0.981 55.069 56.048 0.004 0.000 1.253 302 H CB 1.894 31.646 29.762 -0.016 0.000 1.757 302 H HN 0.226 nan 8.280 nan 0.000 0.523 303 P HA 0.084 nan 4.420 nan 0.000 0.272 303 P C -2.332 174.771 177.300 -0.329 0.000 1.243 303 P CA -0.824 61.943 63.100 -0.554 0.000 0.803 303 P CB -0.210 31.324 31.700 -0.276 0.000 0.974 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 63.016 63.100 -0.141 0.000 0.800 304 P CB 0.000 31.627 31.700 -0.121 0.000 0.726