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 1yhn_1_B DATA FIRST_RESID 244 DATA SEQUENCE SREEFEQILQ ERNELKAKVF LLKEELAYFQ RELLTDHRVP SLLLEAMKVA DATA SEQUENCE VRKQRKKIKA KMLGT 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 244 S HA 0.000 nan 4.470 nan 0.000 0.327 244 S C 0.000 174.597 174.600 -0.005 0.000 1.055 244 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 244 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 245 R N 2.839 123.394 120.500 0.091 0.000 2.912 245 R HA -0.034 4.306 4.340 -0.000 0.000 0.308 245 R C 1.087 177.483 176.300 0.160 0.000 0.787 245 R CA 0.254 56.441 56.100 0.145 0.000 1.117 245 R CB -0.181 30.245 30.300 0.211 0.000 0.893 245 R HN 0.454 nan 8.270 nan 0.000 0.401 246 E N 3.204 123.459 120.200 0.092 0.000 2.160 246 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 246 E C 1.225 177.886 176.600 0.103 0.000 0.991 246 E CA 2.029 58.476 56.400 0.078 0.000 0.810 246 E CB 0.108 29.835 29.700 0.044 0.000 0.742 246 E HN 0.747 nan 8.360 nan 0.000 0.466 247 E N -1.116 119.144 120.200 0.100 0.000 2.511 247 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 247 E C 1.554 178.211 176.600 0.094 0.000 1.066 247 E CA 0.037 56.481 56.400 0.073 0.000 0.871 247 E CB -0.595 29.126 29.700 0.036 0.000 0.863 247 E HN 0.291 nan 8.360 nan 0.000 0.520 248 F N 2.532 122.482 119.950 -0.001 0.000 2.111 248 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 248 F C 1.853 177.652 175.800 -0.002 0.000 1.088 248 F CA 1.756 59.755 58.000 -0.001 0.000 1.243 248 F CB 0.146 39.145 39.000 -0.002 0.000 0.996 248 F HN 0.032 nan 8.300 nan 0.000 0.483 249 E N 0.152 120.478 120.200 0.209 0.000 2.533 249 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 249 E C 1.625 178.247 176.600 0.037 0.000 1.097 249 E CA 0.569 57.041 56.400 0.119 0.000 0.887 249 E CB -0.279 29.477 29.700 0.094 0.000 0.855 249 E HN 0.655 nan 8.360 nan 0.000 0.540 250 Q N -0.368 119.431 119.800 -0.002 0.000 2.240 250 Q HA 0.193 4.533 4.340 -0.000 0.000 0.194 250 Q C 2.265 178.222 176.000 -0.072 0.000 0.982 250 Q CA 0.056 55.842 55.803 -0.029 0.000 0.842 250 Q CB 0.120 28.844 28.738 -0.023 0.000 0.941 250 Q HN 0.156 nan 8.270 nan 0.000 0.516 251 I N 1.241 121.732 120.570 -0.131 0.000 2.185 251 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 251 I C 2.380 178.406 176.117 -0.151 0.000 1.088 251 I CA 1.020 62.225 61.300 -0.158 0.000 1.347 251 I CB -0.319 37.536 38.000 -0.241 0.000 1.041 251 I HN 0.270 nan 8.210 nan 0.000 0.415 252 L N 0.570 121.681 121.223 -0.187 0.000 1.955 252 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 252 L C 2.585 179.425 176.870 -0.049 0.000 1.072 252 L CA 1.968 56.742 54.840 -0.111 0.000 0.755 252 L CB -0.958 41.071 42.059 -0.049 0.000 0.888 252 L HN 0.206 nan 8.230 nan 0.000 0.432 253 Q N -0.153 119.630 119.800 -0.028 0.000 2.197 253 Q HA -0.308 4.032 4.340 -0.000 0.000 0.207 253 Q C 2.163 178.152 176.000 -0.019 0.000 0.984 253 Q CA 2.333 58.129 55.803 -0.013 0.000 0.869 253 Q CB -0.129 28.607 28.738 -0.003 0.000 0.906 253 Q HN 0.812 nan 8.270 nan 0.000 0.426 254 E N -0.564 119.617 120.200 -0.032 0.000 2.086 254 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 254 E C 2.086 178.669 176.600 -0.028 0.000 0.975 254 E CA 0.055 56.439 56.400 -0.028 0.000 0.813 254 E CB -0.038 29.641 29.700 -0.034 0.000 0.768 254 E HN 0.060 nan 8.360 nan 0.000 0.457 255 R N 0.907 121.383 120.500 -0.040 0.000 2.103 255 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 255 R C 1.721 178.009 176.300 -0.019 0.000 1.142 255 R CA 1.731 57.810 56.100 -0.034 0.000 0.960 255 R CB -0.562 29.709 30.300 -0.048 0.000 0.858 255 R HN 0.288 nan 8.270 nan 0.000 0.439 256 N N 0.776 119.466 118.700 -0.017 0.000 2.058 256 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 256 N C 1.715 177.222 175.510 -0.005 0.000 1.037 256 N CA 1.306 54.350 53.050 -0.011 0.000 0.848 256 N CB -0.424 38.057 38.487 -0.010 0.000 1.021 256 N HN 0.386 nan 8.380 nan 0.000 0.422 257 E N 0.891 121.088 120.200 -0.005 0.000 2.049 257 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 257 E C 2.082 178.685 176.600 0.006 0.000 1.007 257 E CA 1.069 57.469 56.400 0.000 0.000 0.809 257 E CB -0.137 29.561 29.700 -0.003 0.000 0.749 257 E HN 0.241 nan 8.360 nan 0.000 0.450 258 L N 0.445 121.669 121.223 0.002 0.000 2.046 258 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 258 L C 2.750 179.632 176.870 0.020 0.000 1.077 258 L CA 1.506 56.350 54.840 0.007 0.000 0.747 258 L CB -0.449 41.610 42.059 -0.001 0.000 0.896 258 L HN 0.166 nan 8.230 nan 0.000 0.432 259 K N 0.451 120.862 120.400 0.017 0.000 2.063 259 K HA -0.218 4.101 4.320 -0.000 0.000 0.208 259 K C 2.127 178.763 176.600 0.060 0.000 1.048 259 K CA 1.488 57.792 56.287 0.030 0.000 0.928 259 K CB -0.112 32.395 32.500 0.011 0.000 0.713 259 K HN 0.258 nan 8.250 nan 0.000 0.442 260 A N 1.406 124.254 122.820 0.047 0.000 1.858 260 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 260 A C 1.954 179.611 177.584 0.122 0.000 1.190 260 A CA 1.942 54.026 52.037 0.079 0.000 0.617 260 A CB -0.489 18.534 19.000 0.040 0.000 0.827 260 A HN 0.359 nan 8.150 nan 0.000 0.443 261 K N -0.459 119.980 120.400 0.066 0.000 2.020 261 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 261 K C 1.803 178.429 176.600 0.044 0.000 1.050 261 K CA 1.695 58.007 56.287 0.042 0.000 0.929 261 K CB -0.580 31.931 32.500 0.018 0.000 0.714 261 K HN 0.290 nan 8.250 nan 0.000 0.443 262 V N 1.240 121.185 119.914 0.052 0.000 2.453 262 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 262 V C 1.964 178.095 176.094 0.063 0.000 1.068 262 V CA 1.813 64.139 62.300 0.044 0.000 1.070 262 V CB -0.630 31.222 31.823 0.048 0.000 0.664 262 V HN 0.259 nan 8.190 nan 0.000 0.461 263 F N 0.422 120.361 119.950 -0.020 0.000 2.128 263 F HA -0.078 4.449 4.527 -0.000 0.000 0.295 263 F C 2.020 177.802 175.800 -0.029 0.000 1.100 263 F CA 1.560 59.548 58.000 -0.020 0.000 1.260 263 F CB -0.267 38.721 39.000 -0.019 0.000 1.009 263 F HN 0.023 nan 8.300 nan 0.000 0.476 264 L N 0.032 121.184 121.223 -0.120 0.000 2.017 264 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 264 L C 2.558 179.287 176.870 -0.236 0.000 1.073 264 L CA 1.331 56.041 54.840 -0.217 0.000 0.745 264 L CB -1.047 40.987 42.059 -0.041 0.000 0.894 264 L HN 0.221 nan 8.230 nan 0.000 0.432 265 L N -0.361 120.777 121.223 -0.142 0.000 2.079 265 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 265 L C 2.804 179.584 176.870 -0.150 0.000 1.081 265 L CA 1.098 55.864 54.840 -0.123 0.000 0.752 265 L CB -0.655 41.367 42.059 -0.063 0.000 0.896 265 L HN 0.254 nan 8.230 nan 0.000 0.433 266 K N 0.000 120.291 120.400 -0.181 0.000 2.103 266 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 266 K C 1.992 178.458 176.600 -0.224 0.000 1.048 266 K CA 1.168 57.346 56.287 -0.181 0.000 0.930 266 K CB -0.238 32.141 32.500 -0.201 0.000 0.716 266 K HN 0.325 nan 8.250 nan 0.000 0.444 267 E N 1.055 121.047 120.200 -0.346 0.000 2.001 267 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 267 E C 2.025 178.508 176.600 -0.194 0.000 1.002 267 E CA 0.961 57.186 56.400 -0.293 0.000 0.819 267 E CB -0.390 29.090 29.700 -0.366 0.000 0.769 267 E HN 0.362 nan 8.360 nan 0.000 0.454 268 E N 0.797 120.835 120.200 -0.269 0.000 2.200 268 E HA -0.241 4.108 4.350 -0.000 0.000 0.211 268 E C 2.268 178.745 176.600 -0.206 0.000 1.048 268 E CA 1.232 57.414 56.400 -0.365 0.000 0.851 268 E CB -0.283 29.186 29.700 -0.386 0.000 0.747 268 E HN 0.164 nan 8.360 nan 0.000 0.462 269 L N 0.143 121.314 121.223 -0.086 0.000 1.948 269 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 269 L C 2.640 179.551 176.870 0.068 0.000 1.074 269 L CA 1.189 56.047 54.840 0.030 0.000 0.753 269 L CB -0.694 41.371 42.059 0.010 0.000 0.888 269 L HN 0.184 nan 8.230 nan 0.000 0.432 270 A N -1.069 121.761 122.820 0.018 0.000 2.042 270 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 270 A C 2.098 179.710 177.584 0.046 0.000 1.167 270 A CA 1.893 53.942 52.037 0.020 0.000 0.649 270 A CB -0.965 18.029 19.000 -0.011 0.000 0.809 270 A HN 0.571 nan 8.150 nan 0.000 0.457 271 Y N -0.870 119.374 120.300 -0.093 0.000 2.060 271 Y HA -0.206 4.343 4.550 -0.000 0.000 0.276 271 Y C 2.112 178.023 175.900 0.019 0.000 1.127 271 Y CA 1.988 60.026 58.100 -0.103 0.000 1.104 271 Y CB -0.682 37.626 38.460 -0.254 0.000 0.983 271 Y HN 0.286 nan 8.280 nan 0.000 0.483 272 F N 0.823 120.886 119.950 0.188 0.000 2.120 272 F HA -0.366 4.161 4.527 -0.000 0.000 0.300 272 F C 2.544 178.301 175.800 -0.072 0.000 1.095 272 F CA 1.428 59.449 58.000 0.035 0.000 1.249 272 F CB -0.381 38.681 39.000 0.104 0.000 0.995 272 F HN 0.270 nan 8.300 nan 0.000 0.480 273 Q N -0.398 119.503 119.800 0.169 0.000 2.234 273 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 273 Q C 2.103 178.106 176.000 0.004 0.000 0.980 273 Q CA 1.314 57.155 55.803 0.063 0.000 0.869 273 Q CB -0.218 28.549 28.738 0.049 0.000 0.912 273 Q HN 0.429 nan 8.270 nan 0.000 0.436 274 R N 0.416 120.895 120.500 -0.035 0.000 2.064 274 R HA -0.094 4.245 4.340 -0.000 0.000 0.221 274 R C 1.860 178.091 176.300 -0.115 0.000 1.136 274 R CA 0.791 56.845 56.100 -0.076 0.000 0.980 274 R CB 0.142 30.377 30.300 -0.108 0.000 0.876 274 R HN -0.004 nan 8.270 nan 0.000 0.437 275 E N 0.665 120.740 120.200 -0.207 0.000 2.396 275 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 275 E C 1.451 177.927 176.600 -0.206 0.000 1.023 275 E CA 0.573 56.809 56.400 -0.273 0.000 0.857 275 E CB -0.104 29.386 29.700 -0.351 0.000 0.775 275 E HN 0.206 nan 8.360 nan 0.000 0.525 276 L N -0.239 120.926 121.223 -0.097 0.000 2.034 276 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 276 L C 1.460 178.329 176.870 -0.001 0.000 1.074 276 L CA 1.341 56.150 54.840 -0.053 0.000 0.748 276 L CB -0.588 41.453 42.059 -0.029 0.000 0.905 276 L HN 0.348 nan 8.230 nan 0.000 0.439 277 L N -2.035 119.186 121.223 -0.004 0.000 2.718 277 L HA 0.283 4.623 4.340 -0.000 0.000 0.242 277 L C 0.789 177.676 176.870 0.028 0.000 1.203 277 L CA 0.016 54.864 54.840 0.013 0.000 1.011 277 L CB -2.176 39.884 42.059 0.002 0.000 1.250 277 L HN -0.001 nan 8.230 nan 0.000 0.437 278 T N -1.479 113.113 114.554 0.063 0.000 3.332 278 T HA 0.004 4.354 4.350 -0.000 0.000 0.367 278 T C 0.876 175.639 174.700 0.105 0.000 1.244 278 T CA 0.163 62.328 62.100 0.110 0.000 0.977 278 T CB 0.318 69.338 68.868 0.255 0.000 1.784 278 T HN 0.238 nan 8.240 nan 0.000 0.553 279 D N -0.159 120.292 120.400 0.086 0.000 2.348 279 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 279 D C 1.436 177.685 176.300 -0.085 0.000 0.970 279 D CA 0.538 54.517 54.000 -0.035 0.000 0.889 279 D CB -0.181 40.560 40.800 -0.097 0.000 0.912 279 D HN 0.459 nan 8.370 nan 0.000 0.524 280 H N 1.044 120.099 119.070 -0.025 0.000 2.562 280 H HA 0.018 4.574 4.556 -0.000 0.000 0.274 280 H C 0.587 175.898 175.328 -0.028 0.000 1.038 280 H CA 0.019 56.050 56.048 -0.028 0.000 1.161 280 H CB 0.173 29.913 29.762 -0.036 0.000 1.318 280 H HN -0.015 nan 8.280 nan 0.000 0.617 281 R N 0.917 121.451 120.500 0.057 0.000 2.305 281 R HA -0.152 4.188 4.340 -0.000 0.000 0.303 281 R C 0.106 176.418 176.300 0.021 0.000 0.969 281 R CA 1.224 57.340 56.100 0.027 0.000 1.020 281 R CB -0.065 30.236 30.300 0.002 0.000 0.784 281 R HN 0.285 nan 8.270 nan 0.000 0.428 282 V N -2.513 117.408 119.914 0.012 0.000 2.811 282 V HA 0.148 4.268 4.120 -0.000 0.000 0.253 282 V C -2.553 173.543 176.094 0.003 0.000 1.801 282 V CA -1.912 60.391 62.300 0.006 0.000 0.886 282 V CB 0.911 32.738 31.823 0.006 0.000 1.362 282 V HN 0.647 nan 8.190 nan 0.000 0.455 283 P HA 0.047 nan 4.420 nan 0.000 0.273 283 P C 0.768 178.068 177.300 0.000 0.000 1.177 283 P CA 1.120 64.219 63.100 0.000 0.000 0.765 283 P CB 0.382 32.081 31.700 -0.001 0.000 0.780 284 S N 1.151 116.851 115.700 0.000 0.000 2.407 284 S HA -0.042 4.428 4.470 -0.000 0.000 0.160 284 S C 1.664 176.264 174.600 0.000 0.000 1.066 284 S CA 0.261 58.461 58.200 0.000 0.000 1.501 284 S CB -0.972 62.228 63.200 0.000 0.000 0.675 284 S HN 0.551 nan 8.310 nan 0.000 0.421 285 L N 1.700 122.923 121.223 0.000 0.000 2.232 285 L HA -0.240 4.100 4.340 -0.000 0.000 0.219 285 L C 1.923 178.793 176.870 0.001 0.000 1.086 285 L CA 1.581 56.421 54.840 0.001 0.000 0.789 285 L CB -0.512 41.547 42.059 0.001 0.000 0.890 285 L HN 0.372 nan 8.230 nan 0.000 0.441 286 L N -1.783 119.441 121.223 0.000 0.000 1.988 286 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 286 L C 2.423 179.294 176.870 0.001 0.000 1.071 286 L CA 1.296 56.136 54.840 0.000 0.000 0.744 286 L CB -0.805 41.254 42.059 -0.000 0.000 0.893 286 L HN 0.380 nan 8.230 nan 0.000 0.433 287 L N -0.110 121.113 121.223 0.001 0.000 2.270 287 L HA -0.243 4.097 4.340 -0.000 0.000 0.217 287 L C 2.345 179.217 176.870 0.003 0.000 1.107 287 L CA 1.778 56.619 54.840 0.001 0.000 0.772 287 L CB -0.638 41.421 42.059 0.001 0.000 0.902 287 L HN 0.237 nan 8.230 nan 0.000 0.439 288 E N -0.201 120.000 120.200 0.002 0.000 2.076 288 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 288 E C 2.198 178.800 176.600 0.003 0.000 0.979 288 E CA 1.165 57.566 56.400 0.003 0.000 0.807 288 E CB -0.187 29.515 29.700 0.002 0.000 0.761 288 E HN 0.609 nan 8.360 nan 0.000 0.454 289 A N 0.894 123.716 122.820 0.002 0.000 1.933 289 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 289 A C 2.317 179.903 177.584 0.003 0.000 1.175 289 A CA 1.428 53.467 52.037 0.002 0.000 0.628 289 A CB -0.491 18.510 19.000 0.002 0.000 0.814 289 A HN 0.211 nan 8.150 nan 0.000 0.444 290 M N -0.640 118.961 119.600 0.003 0.000 2.082 290 M HA -0.240 4.240 4.480 -0.000 0.000 0.258 290 M C 2.216 178.519 176.300 0.005 0.000 1.069 290 M CA 1.996 57.298 55.300 0.003 0.000 1.102 290 M CB -0.440 32.162 32.600 0.003 0.000 1.336 290 M HN 0.392 nan 8.290 nan 0.000 0.404 291 K N -0.107 120.297 120.400 0.006 0.000 1.991 291 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 291 K C 1.685 178.289 176.600 0.006 0.000 1.049 291 K CA 1.707 57.999 56.287 0.008 0.000 0.932 291 K CB -0.481 32.023 32.500 0.007 0.000 0.717 291 K HN 0.203 nan 8.250 nan 0.000 0.441 292 V N 1.084 121.001 119.914 0.005 0.000 2.828 292 V HA -0.254 3.866 4.120 -0.000 0.000 0.260 292 V C 2.139 178.235 176.094 0.004 0.000 1.101 292 V CA 1.851 64.153 62.300 0.004 0.000 1.123 292 V CB -1.005 30.820 31.823 0.004 0.000 0.704 292 V HN 0.352 nan 8.190 nan 0.000 0.493 293 A N -0.019 122.803 122.820 0.004 0.000 1.861 293 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 293 A C 2.342 179.928 177.584 0.004 0.000 1.199 293 A CA 1.489 53.528 52.037 0.004 0.000 0.613 293 A CB -0.569 18.433 19.000 0.003 0.000 0.846 293 A HN 0.265 nan 8.150 nan 0.000 0.446 294 V N 0.145 120.063 119.914 0.006 0.000 2.214 294 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 294 V C 2.609 178.707 176.094 0.006 0.000 1.047 294 V CA 2.415 64.719 62.300 0.007 0.000 0.998 294 V CB -0.849 30.980 31.823 0.010 0.000 0.633 294 V HN 0.496 nan 8.190 nan 0.000 0.446 295 R N 0.291 120.795 120.500 0.007 0.000 2.174 295 R HA -0.242 4.098 4.340 -0.000 0.000 0.253 295 R C 2.133 178.436 176.300 0.005 0.000 1.165 295 R CA 1.990 58.093 56.100 0.006 0.000 0.984 295 R CB -0.677 29.626 30.300 0.006 0.000 0.873 295 R HN 0.537 nan 8.270 nan 0.000 0.456 296 K N -0.209 120.194 120.400 0.005 0.000 2.007 296 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 296 K C 1.950 178.553 176.600 0.004 0.000 1.047 296 K CA 1.399 57.688 56.287 0.004 0.000 0.937 296 K CB -0.226 32.276 32.500 0.004 0.000 0.718 296 K HN -0.004 nan 8.250 nan 0.000 0.438 297 Q N 0.751 120.553 119.800 0.004 0.000 2.084 297 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 297 Q C 2.182 178.184 176.000 0.004 0.000 0.978 297 Q CA 1.408 57.213 55.803 0.004 0.000 0.844 297 Q CB -0.249 28.491 28.738 0.004 0.000 0.898 297 Q HN 0.358 nan 8.270 nan 0.000 0.426 298 R N 0.790 121.292 120.500 0.005 0.000 2.122 298 R HA -0.268 4.072 4.340 -0.000 0.000 0.236 298 R C 2.245 178.547 176.300 0.004 0.000 1.129 298 R CA 2.434 58.537 56.100 0.005 0.000 0.925 298 R CB -0.269 30.034 30.300 0.006 0.000 0.850 298 R HN 0.062 nan 8.270 nan 0.000 0.431 299 K N 0.996 121.398 120.400 0.004 0.000 2.071 299 K HA -0.285 4.035 4.320 -0.000 0.000 0.217 299 K C 1.930 178.532 176.600 0.003 0.000 1.054 299 K CA 2.568 58.857 56.287 0.004 0.000 0.937 299 K CB -0.390 32.112 32.500 0.004 0.000 0.719 299 K HN 0.229 nan 8.250 nan 0.000 0.454 300 K N 0.258 120.660 120.400 0.003 0.000 1.975 300 K HA -0.212 4.108 4.320 -0.000 0.000 0.225 300 K C 2.172 178.773 176.600 0.002 0.000 1.050 300 K CA 2.276 58.564 56.287 0.002 0.000 0.992 300 K CB -0.594 31.907 32.500 0.002 0.000 0.738 300 K HN 0.375 nan 8.250 nan 0.000 0.446 301 I N 0.993 121.565 120.570 0.002 0.000 2.087 301 I HA -0.418 3.751 4.170 -0.000 0.000 0.240 301 I C 2.461 178.579 176.117 0.002 0.000 1.054 301 I CA 2.097 63.398 61.300 0.002 0.000 1.311 301 I CB -0.332 37.669 38.000 0.003 0.000 1.024 301 I HN 0.381 nan 8.210 nan 0.000 0.402 302 K N 0.855 121.256 120.400 0.002 0.000 2.059 302 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 302 K C 2.058 178.659 176.600 0.002 0.000 1.050 302 K CA 2.000 58.288 56.287 0.002 0.000 0.927 302 K CB -0.390 32.111 32.500 0.003 0.000 0.714 302 K HN 0.551 nan 8.250 nan 0.000 0.447 303 A N 2.195 125.016 122.820 0.002 0.000 1.859 303 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 303 A C 2.016 179.601 177.584 0.001 0.000 1.198 303 A CA 2.526 54.563 52.037 0.002 0.000 0.629 303 A CB -0.776 18.226 19.000 0.002 0.000 0.830 303 A HN 0.644 nan 8.150 nan 0.000 0.446 304 K N -0.907 119.494 120.400 0.001 0.000 2.362 304 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 304 K C 1.844 178.444 176.600 0.000 0.000 1.046 304 K CA 1.515 57.803 56.287 0.001 0.000 0.952 304 K CB -0.272 32.228 32.500 0.001 0.000 0.753 304 K HN 0.478 nan 8.250 nan 0.000 0.466 305 M N 0.703 120.304 119.600 0.000 0.000 2.156 305 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 305 M C 1.713 178.013 176.300 -0.001 0.000 1.067 305 M CA 1.417 56.717 55.300 -0.000 0.000 1.131 305 M CB -0.082 32.518 32.600 -0.000 0.000 1.368 305 M HN 0.175 nan 8.290 nan 0.000 0.416 306 L N -0.766 120.457 121.223 -0.001 0.000 2.607 306 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 306 L C 1.115 177.984 176.870 -0.001 0.000 1.123 306 L CA 0.012 54.851 54.840 -0.002 0.000 0.890 306 L CB -0.286 41.773 42.059 -0.001 0.000 1.103 306 L HN 0.577 nan 8.230 nan 0.000 0.468 307 G N 0.735 109.535 108.800 -0.001 0.000 2.198 307 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.260 307 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.260 307 G C 0.404 175.304 174.900 0.000 0.000 1.025 307 G CA 0.498 45.597 45.100 -0.000 0.000 0.769 307 G HN 0.304 nan 8.290 nan 0.000 0.507 308 T N 0.000 114.554 114.554 0.000 0.000 0.000 308 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 308 T CA 0.000 62.101 62.100 0.001 0.000 0.000 308 T CB 0.000 68.869 68.868 0.001 0.000 0.000 308 T HN 0.000 nan 8.240 nan 0.000 0.000