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 2j0q_1_I DATA FIRST_RESID 168 DATA SEQUENCE KHLDDDEDRK NPAYIPRKGL FFEHDLRGQX XXXXXXXXXX XXXXXXXEGR DATA SEQUENCE WEHDKFREDE QAPKSRQELI ALYGYDIRSA H 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 168 K HA 0.000 nan 4.320 nan 0.000 0.191 168 K C 0.000 176.674 176.600 0.123 0.000 0.988 168 K CA 0.000 56.328 56.287 0.068 0.000 0.838 168 K CB 0.000 32.528 32.500 0.046 0.000 1.064 169 H N 2.578 121.653 119.070 0.008 0.000 2.787 169 H HA 0.318 4.874 4.556 -0.000 0.000 0.275 169 H C -0.783 174.553 175.328 0.013 0.000 1.183 169 H CA -0.406 55.647 56.048 0.009 0.000 1.290 169 H CB 0.092 29.858 29.762 0.008 0.000 1.438 169 H HN 0.320 nan 8.280 nan 0.000 0.487 170 L N 4.112 125.262 121.223 -0.123 0.000 2.369 170 L HA 0.096 4.436 4.340 -0.000 0.000 0.279 170 L C 0.656 177.429 176.870 -0.162 0.000 1.108 170 L CA -0.303 54.479 54.840 -0.097 0.000 0.852 170 L CB 0.278 42.315 42.059 -0.036 0.000 1.169 170 L HN 0.610 nan 8.230 nan 0.000 0.452 171 D N 2.363 122.702 120.400 -0.100 0.000 2.400 171 D HA -0.077 4.563 4.640 -0.000 0.000 0.238 171 D C 1.098 177.374 176.300 -0.041 0.000 1.157 171 D CA -0.161 53.790 54.000 -0.083 0.000 0.889 171 D CB 0.861 41.638 40.800 -0.039 0.000 1.199 171 D HN 0.458 nan 8.370 nan 0.000 0.436 172 D N 1.721 122.102 120.400 -0.031 0.000 2.339 172 D HA -0.278 4.362 4.640 -0.000 0.000 0.189 172 D C 1.176 177.513 176.300 0.063 0.000 1.022 172 D CA 1.966 55.971 54.000 0.008 0.000 0.884 172 D CB -0.298 40.508 40.800 0.009 0.000 0.916 172 D HN 0.687 nan 8.370 nan 0.000 0.453 173 D N 0.158 120.580 120.400 0.037 0.000 2.312 173 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 173 D C 1.421 177.746 176.300 0.042 0.000 0.964 173 D CA 0.669 54.680 54.000 0.019 0.000 0.877 173 D CB -0.592 40.178 40.800 -0.050 0.000 0.924 173 D HN 0.348 nan 8.370 nan 0.000 0.515 174 E N -0.189 120.067 120.200 0.093 0.000 2.400 174 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 174 E C 0.173 176.925 176.600 0.254 0.000 1.012 174 E CA 0.017 56.504 56.400 0.146 0.000 0.875 174 E CB 0.314 30.041 29.700 0.045 0.000 0.859 174 E HN 0.257 nan 8.360 nan 0.000 0.498 175 D N 0.786 121.301 120.400 0.191 0.000 2.295 175 D HA 0.069 4.709 4.640 -0.000 0.000 0.248 175 D C 0.677 176.908 176.300 -0.115 0.000 1.154 175 D CA -0.098 53.928 54.000 0.043 0.000 0.857 175 D CB 0.769 41.566 40.800 -0.004 0.000 1.117 175 D HN 0.032 nan 8.370 nan 0.000 0.468 176 R N 1.682 121.964 120.500 -0.362 0.000 2.148 176 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 176 R C 1.210 177.285 176.300 -0.374 0.000 1.088 176 R CA 0.487 56.153 56.100 -0.723 0.000 0.985 176 R CB 0.168 30.154 30.300 -0.523 0.000 0.880 176 R HN 0.105 nan 8.270 nan 0.000 0.451 177 K N 1.317 121.599 120.400 -0.196 0.000 2.968 177 K HA 0.131 4.451 4.320 -0.000 0.000 0.249 177 K C -0.226 176.332 176.600 -0.072 0.000 1.062 177 K CA -0.206 56.014 56.287 -0.112 0.000 1.215 177 K CB -0.981 31.475 32.500 -0.073 0.000 1.097 177 K HN 0.204 nan 8.250 nan 0.000 0.462 178 N N 0.530 119.188 118.700 -0.070 0.000 2.425 178 N HA 0.248 4.987 4.740 -0.000 0.000 0.289 178 N C -2.538 172.991 175.510 0.033 0.000 1.074 178 N CA -2.026 51.021 53.050 -0.006 0.000 0.905 178 N CB 2.413 40.913 38.487 0.021 0.000 1.586 178 N HN -0.082 nan 8.380 nan 0.000 0.490 179 P HA 0.024 nan 4.420 nan 0.000 0.230 179 P C 0.533 177.879 177.300 0.076 0.000 1.158 179 P CA 0.477 63.608 63.100 0.052 0.000 0.769 179 P CB 0.216 31.933 31.700 0.028 0.000 0.807 180 A N -1.233 121.632 122.820 0.076 0.000 2.291 180 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 180 A C 0.496 178.140 177.584 0.101 0.000 1.262 180 A CA -0.440 51.638 52.037 0.068 0.000 0.867 180 A CB -1.558 17.468 19.000 0.043 0.000 0.888 180 A HN 0.193 nan 8.150 nan 0.000 0.487 181 Y N -0.231 120.065 120.300 -0.007 0.000 2.411 181 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 181 Y C -0.088 175.813 175.900 0.003 0.000 1.186 181 Y CA 0.049 58.145 58.100 -0.006 0.000 1.381 181 Y CB 0.461 38.917 38.460 -0.007 0.000 1.273 181 Y HN 0.182 nan 8.280 nan 0.000 0.546 182 I N 8.327 128.528 120.570 -0.615 0.000 2.537 182 I HA 0.262 4.431 4.170 -0.000 0.000 0.276 182 I C -2.402 173.317 176.117 -0.663 0.000 1.063 182 I CA -2.087 58.951 61.300 -0.437 0.000 1.144 182 I CB 1.015 38.886 38.000 -0.215 0.000 1.252 182 I HN 0.499 nan 8.210 nan 0.000 0.480 183 P HA 0.150 nan 4.420 nan 0.000 0.261 183 P C 0.133 177.439 177.300 0.009 0.000 1.183 183 P CA 0.194 63.198 63.100 -0.160 0.000 0.761 183 P CB 0.875 32.679 31.700 0.173 0.000 0.785 184 R N 2.466 122.878 120.500 -0.146 0.000 2.342 184 R HA 0.119 4.459 4.340 -0.000 0.000 0.179 184 R C 0.882 176.903 176.300 -0.464 0.000 0.989 184 R CA -0.057 55.748 56.100 -0.492 0.000 1.125 184 R CB -0.298 29.543 30.300 -0.765 0.000 1.211 184 R HN 0.211 nan 8.270 nan 0.000 0.568 185 K N 2.244 122.492 120.400 -0.253 0.000 1.948 185 K HA 0.290 4.610 4.320 -0.000 0.000 0.231 185 K C -0.054 176.431 176.600 -0.191 0.000 1.136 185 K CA 0.907 57.083 56.287 -0.185 0.000 1.185 185 K CB -0.758 31.697 32.500 -0.074 0.000 1.090 185 K HN 0.505 nan 8.250 nan 0.000 0.302 186 G N -0.328 108.221 108.800 -0.419 0.000 2.616 186 G HA2 0.397 4.357 3.960 -0.000 0.000 0.294 186 G HA3 0.397 4.357 3.960 -0.000 0.000 0.294 186 G C 0.470 175.040 174.900 -0.551 0.000 1.489 186 G CA -0.775 44.049 45.100 -0.460 0.000 0.836 186 G HN 0.330 nan 8.290 nan 0.000 0.527 187 L N 0.767 121.860 121.223 -0.217 0.000 2.349 187 L HA -0.055 4.284 4.340 -0.000 0.000 0.220 187 L C 2.686 179.508 176.870 -0.080 0.000 1.130 187 L CA 1.479 56.257 54.840 -0.104 0.000 0.791 187 L CB -0.548 41.511 42.059 -0.000 0.000 0.918 187 L HN 0.706 nan 8.230 nan 0.000 0.444 188 F N -1.399 118.588 119.950 0.062 0.000 2.171 188 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 188 F C 1.375 177.202 175.800 0.044 0.000 1.090 188 F CA 0.001 58.028 58.000 0.045 0.000 1.293 188 F CB -1.174 37.856 39.000 0.051 0.000 1.013 188 F HN -0.163 nan 8.300 nan 0.000 0.486 189 F N 3.312 122.994 119.950 -0.446 0.000 2.670 189 F HA 0.128 4.655 4.527 -0.000 0.000 0.345 189 F C 0.281 175.957 175.800 -0.206 0.000 1.303 189 F CA -0.392 57.462 58.000 -0.243 0.000 1.172 189 F CB -0.689 38.100 39.000 -0.352 0.000 1.602 189 F HN 0.068 nan 8.300 nan 0.000 0.679 190 E N 3.994 123.926 120.200 -0.447 0.000 2.148 190 E HA 0.049 4.399 4.350 -0.000 0.000 0.308 190 E C -0.662 175.602 176.600 -0.560 0.000 1.278 190 E CA 0.016 56.185 56.400 -0.385 0.000 1.368 190 E CB -0.188 29.358 29.700 -0.258 0.000 1.229 190 E HN 0.442 nan 8.360 nan 0.000 0.494 191 H N 0.313 119.085 119.070 -0.497 0.000 2.717 191 H HA 0.181 4.737 4.556 -0.000 0.000 0.366 191 H C -0.734 174.480 175.328 -0.190 0.000 1.132 191 H CA -1.072 54.709 56.048 -0.445 0.000 1.180 191 H CB 1.564 30.838 29.762 -0.814 0.000 1.678 191 H HN 0.197 nan 8.280 nan 0.000 0.537 192 D N 2.312 122.733 120.400 0.035 0.000 2.351 192 D HA 0.195 4.835 4.640 -0.000 0.000 0.251 192 D C -0.683 175.645 176.300 0.048 0.000 1.137 192 D CA -0.168 53.849 54.000 0.028 0.000 0.879 192 D CB 0.512 41.317 40.800 0.007 0.000 1.181 192 D HN 0.240 nan 8.370 nan 0.000 0.448 193 L N 4.014 125.277 121.223 0.066 0.000 2.343 193 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 193 L C 1.291 178.185 176.870 0.040 0.000 0.996 193 L CA -0.476 54.407 54.840 0.072 0.000 0.831 193 L CB 1.890 44.018 42.059 0.114 0.000 1.232 193 L HN 0.219 nan 8.230 nan 0.000 0.413 194 R N 1.347 121.863 120.500 0.026 0.000 2.365 194 R HA 0.331 4.671 4.340 -0.000 0.000 0.223 194 R C 0.545 176.854 176.300 0.014 0.000 0.899 194 R CA 0.001 56.110 56.100 0.016 0.000 1.059 194 R CB 1.078 31.383 30.300 0.008 0.000 1.086 194 R HN 0.766 nan 8.270 nan 0.000 0.522 195 G N 1.448 110.258 108.800 0.016 0.000 2.379 195 G HA2 0.308 4.268 3.960 -0.000 0.000 0.327 195 G HA3 0.308 4.268 3.960 -0.000 0.000 0.327 195 G C -0.373 174.537 174.900 0.016 0.000 1.145 195 G CA -0.446 44.662 45.100 0.013 0.000 0.905 195 G HN -0.076 nan 8.290 nan 0.000 0.466 216 G N 0.762 109.597 108.800 0.059 0.000 2.424 216 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.214 216 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.214 216 G C 1.223 176.198 174.900 0.125 0.000 1.202 216 G CA 1.214 46.380 45.100 0.110 0.000 0.793 216 G HN 0.598 nan 8.290 nan 0.000 0.534 217 R N -1.583 119.002 120.500 0.142 0.000 2.661 217 R HA 0.131 4.471 4.340 -0.000 0.000 0.429 217 R C -0.874 175.570 176.300 0.239 0.000 1.044 217 R CA -0.843 55.347 56.100 0.151 0.000 1.065 217 R CB 0.037 30.379 30.300 0.069 0.000 1.377 217 R HN 0.184 nan 8.270 nan 0.000 0.600 218 W N 1.618 122.877 121.300 -0.070 0.000 5.456 218 W HA -0.249 4.411 4.660 -0.000 0.000 0.433 218 W C -0.400 176.006 176.519 -0.189 0.000 1.783 218 W CA 0.743 58.019 57.345 -0.114 0.000 0.881 218 W CB -1.235 28.155 29.460 -0.116 0.000 2.913 218 W HN 0.236 nan 8.180 nan 0.000 1.117 219 E N 1.198 121.384 120.200 -0.022 0.000 2.248 219 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 219 E C 0.501 177.020 176.600 -0.135 0.000 1.008 219 E CA -0.992 55.361 56.400 -0.078 0.000 0.856 219 E CB 0.766 30.470 29.700 0.007 0.000 1.120 219 E HN 0.130 nan 8.360 nan 0.000 0.397 220 H N 2.983 122.088 119.070 0.058 0.000 2.983 220 H HA -0.032 4.524 4.556 -0.000 0.000 0.222 220 H C 0.498 175.886 175.328 0.100 0.000 1.828 220 H CA 0.030 56.113 56.048 0.058 0.000 1.309 220 H CB -0.254 29.516 29.762 0.012 0.000 1.644 220 H HN 0.576 nan 8.280 nan 0.000 0.561 221 D N 0.553 121.029 120.400 0.127 0.000 2.120 221 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 221 D C 1.141 177.506 176.300 0.108 0.000 0.972 221 D CA 0.493 54.553 54.000 0.101 0.000 0.837 221 D CB 0.031 40.855 40.800 0.041 0.000 0.989 221 D HN 0.256 nan 8.370 nan 0.000 0.469 222 K N -0.399 120.059 120.400 0.096 0.000 2.589 222 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 222 K C -0.036 176.641 176.600 0.128 0.000 1.029 222 K CA -0.291 56.043 56.287 0.078 0.000 1.031 222 K CB -0.305 32.222 32.500 0.045 0.000 0.821 222 K HN 0.177 nan 8.250 nan 0.000 0.502 223 F N 1.949 121.922 119.950 0.038 0.000 2.391 223 F HA 0.215 4.741 4.527 -0.000 0.000 0.359 223 F C -0.274 175.538 175.800 0.019 0.000 1.122 223 F CA -0.703 57.315 58.000 0.030 0.000 1.120 223 F CB 0.493 39.517 39.000 0.041 0.000 1.142 223 F HN -0.270 nan 8.300 nan 0.000 0.483 224 R N 5.144 125.264 120.500 -0.633 0.000 2.534 224 R HA 0.114 4.454 4.340 -0.000 0.000 0.301 224 R C 0.488 176.274 176.300 -0.857 0.000 0.961 224 R CA -0.625 55.106 56.100 -0.615 0.000 0.871 224 R CB 1.936 32.075 30.300 -0.269 0.000 1.170 224 R HN 0.802 nan 8.270 nan 0.000 0.446 225 E N 1.440 121.208 120.200 -0.720 0.000 2.338 225 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 225 E C 0.444 176.902 176.600 -0.237 0.000 1.007 225 E CA 0.959 57.081 56.400 -0.463 0.000 0.849 225 E CB 0.355 29.960 29.700 -0.159 0.000 0.774 225 E HN 0.481 nan 8.360 nan 0.000 0.506 226 D N 1.442 121.719 120.400 -0.205 0.000 2.127 226 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 226 D C 0.997 177.228 176.300 -0.115 0.000 1.000 226 D CA 1.424 55.349 54.000 -0.126 0.000 0.839 226 D CB -0.259 40.475 40.800 -0.109 0.000 0.955 226 D HN 0.468 nan 8.370 nan 0.000 0.446 227 E N 0.576 120.688 120.200 -0.146 0.000 2.411 227 E HA 0.072 4.421 4.350 -0.000 0.000 0.228 227 E C 0.239 176.788 176.600 -0.086 0.000 1.169 227 E CA 0.003 56.344 56.400 -0.098 0.000 1.421 227 E CB 0.511 30.162 29.700 -0.082 0.000 1.333 227 E HN 0.211 nan 8.360 nan 0.000 0.434 228 Q N -0.228 119.524 119.800 -0.080 0.000 2.081 228 Q HA 0.304 4.643 4.340 -0.000 0.000 0.220 228 Q C 0.194 176.209 176.000 0.026 0.000 0.775 228 Q CA -0.044 55.755 55.803 -0.008 0.000 0.983 228 Q CB 1.622 30.373 28.738 0.021 0.000 1.188 228 Q HN 0.360 nan 8.270 nan 0.000 0.458 229 A N 2.225 125.047 122.820 0.002 0.000 2.286 229 A HA 0.636 4.956 4.320 -0.000 0.000 0.286 229 A C -1.999 175.592 177.584 0.012 0.000 1.097 229 A CA -0.903 51.141 52.037 0.012 0.000 0.821 229 A CB -0.320 18.682 19.000 0.003 0.000 1.076 229 A HN -0.070 nan 8.150 nan 0.000 0.490 230 P HA 0.364 nan 4.420 nan 0.000 0.268 230 P C 0.163 177.470 177.300 0.011 0.000 1.208 230 P CA 0.113 63.220 63.100 0.012 0.000 0.777 230 P CB 0.110 31.816 31.700 0.009 0.000 0.875 231 K N 1.674 122.084 120.400 0.016 0.000 2.511 231 K HA 0.156 4.476 4.320 -0.000 0.000 0.280 231 K C 0.705 177.314 176.600 0.015 0.000 1.008 231 K CA 0.122 56.421 56.287 0.020 0.000 1.050 231 K CB -0.660 31.865 32.500 0.041 0.000 0.889 231 K HN 0.565 nan 8.250 nan 0.000 0.484 232 S N 1.492 117.198 115.700 0.010 0.000 2.558 232 S HA 0.308 4.778 4.470 -0.000 0.000 0.288 232 S C 2.068 176.676 174.600 0.012 0.000 1.318 232 S CA 0.630 58.834 58.200 0.007 0.000 1.056 232 S CB 0.565 63.767 63.200 0.002 0.000 0.853 232 S HN 1.098 nan 8.310 nan 0.000 0.505 233 R N 2.621 123.127 120.500 0.011 0.000 2.119 233 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 233 R C 2.718 179.029 176.300 0.018 0.000 1.146 233 R CA 2.966 59.075 56.100 0.015 0.000 0.962 233 R CB -2.266 28.043 30.300 0.015 0.000 0.863 233 R HN 1.024 nan 8.270 nan 0.000 0.442 234 Q N -1.029 118.779 119.800 0.013 0.000 1.993 234 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 234 Q C 2.580 178.583 176.000 0.005 0.000 0.984 234 Q CA 3.130 58.939 55.803 0.010 0.000 0.837 234 Q CB -1.449 27.291 28.738 0.004 0.000 0.902 234 Q HN 0.930 nan 8.270 nan 0.000 0.423 235 E N 0.228 120.429 120.200 0.001 0.000 2.070 235 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 235 E C 2.547 179.145 176.600 -0.003 0.000 1.004 235 E CA 3.275 59.669 56.400 -0.010 0.000 0.805 235 E CB -1.681 28.015 29.700 -0.006 0.000 0.744 235 E HN 1.379 nan 8.360 nan 0.000 0.451 236 L N 0.816 122.063 121.223 0.040 0.000 1.989 236 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 236 L C 3.350 180.279 176.870 0.098 0.000 1.071 236 L CA 3.908 58.819 54.840 0.119 0.000 0.749 236 L CB -1.867 40.242 42.059 0.083 0.000 0.890 236 L HN 0.983 nan 8.230 nan 0.000 0.431 237 I N -1.002 119.595 120.570 0.045 0.000 2.700 237 I HA 0.241 4.411 4.170 -0.000 0.000 0.261 237 I C 2.794 178.928 176.117 0.029 0.000 1.219 237 I CA 2.353 63.681 61.300 0.047 0.000 1.463 237 I CB -1.744 36.286 38.000 0.050 0.000 1.092 237 I HN 0.778 nan 8.210 nan 0.000 0.452 238 A N 0.856 123.669 122.820 -0.012 0.000 1.854 238 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 238 A C 2.089 179.613 177.584 -0.101 0.000 1.192 238 A CA 1.635 53.646 52.037 -0.043 0.000 0.611 238 A CB -0.687 18.282 19.000 -0.051 0.000 0.832 238 A HN 1.181 nan 8.150 nan 0.000 0.442 239 L N -4.890 116.198 121.223 -0.225 0.000 2.628 239 L HA 0.390 4.730 4.340 -0.000 0.000 0.229 239 L C 1.378 177.848 176.870 -0.668 0.000 1.137 239 L CA 0.419 55.004 54.840 -0.424 0.000 0.909 239 L CB -0.293 41.458 42.059 -0.514 0.000 1.137 239 L HN 0.294 nan 8.230 nan 0.000 0.470 240 Y N 0.670 120.943 120.300 -0.046 0.000 2.535 240 Y HA 0.458 5.008 4.550 -0.000 0.000 0.264 240 Y C 1.655 177.607 175.900 0.086 0.000 1.087 240 Y CA -0.179 57.888 58.100 -0.056 0.000 1.285 240 Y CB 0.805 39.120 38.460 -0.241 0.000 1.200 240 Y HN 0.161 nan 8.280 nan 0.000 0.514 241 G N 0.554 109.510 108.800 0.260 0.000 3.565 241 G HA2 0.474 4.434 3.960 -0.000 0.000 0.346 241 G HA3 0.474 4.434 3.960 -0.000 0.000 0.346 241 G C -1.216 173.844 174.900 0.267 0.000 1.363 241 G CA -0.211 44.984 45.100 0.158 0.000 1.134 241 G HN 0.257 nan 8.290 nan 0.000 0.471 242 Y N -1.851 118.521 120.300 0.120 0.000 2.713 242 Y HA 0.531 5.081 4.550 -0.000 0.000 0.335 242 Y C -0.775 175.174 175.900 0.082 0.000 1.222 242 Y CA -1.862 56.284 58.100 0.077 0.000 1.061 242 Y CB 0.876 39.368 38.460 0.053 0.000 1.314 242 Y HN 0.165 nan 8.280 nan 0.000 0.453 243 D N 1.639 122.085 120.400 0.077 0.000 2.426 243 D HA 0.150 4.790 4.640 -0.000 0.000 0.271 243 D C 1.462 177.625 176.300 -0.229 0.000 1.376 243 D CA 1.049 55.027 54.000 -0.035 0.000 1.149 243 D CB 0.219 41.058 40.800 0.066 0.000 1.118 243 D HN 0.806 nan 8.370 nan 0.000 0.529 244 I N 3.371 123.614 120.570 -0.545 0.000 2.623 244 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 244 I C 2.186 178.162 176.117 -0.235 0.000 1.204 244 I CA 1.414 62.359 61.300 -0.592 0.000 1.444 244 I CB -0.804 36.746 38.000 -0.750 0.000 1.094 244 I HN 0.500 nan 8.210 nan 0.000 0.451 245 R N 1.133 121.549 120.500 -0.140 0.000 2.323 245 R HA 0.114 4.454 4.340 -0.000 0.000 0.198 245 R C 0.230 176.523 176.300 -0.011 0.000 0.988 245 R CA 0.883 56.943 56.100 -0.066 0.000 1.041 245 R CB -0.155 30.117 30.300 -0.046 0.000 0.926 245 R HN 0.826 nan 8.270 nan 0.000 0.476 246 S N -1.775 113.945 115.700 0.034 0.000 2.317 246 S HA 0.420 4.890 4.470 -0.000 0.000 0.208 246 S C -0.227 174.443 174.600 0.116 0.000 0.849 246 S CA -0.398 57.839 58.200 0.061 0.000 1.042 246 S CB 1.239 64.465 63.200 0.044 0.000 1.316 246 S HN 0.219 nan 8.310 nan 0.000 0.386 247 A N -0.223 122.670 122.820 0.121 0.000 2.876 247 A HA 0.127 4.447 4.320 -0.000 0.000 0.287 247 A C 0.918 178.526 177.584 0.039 0.000 1.455 247 A CA 1.257 53.352 52.037 0.095 0.000 0.744 247 A CB -2.715 16.357 19.000 0.119 0.000 1.041 247 A HN 2.662 nan 8.150 nan 0.000 0.500 248 H N 0.000 119.087 119.070 0.029 0.000 0.000 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 248 H CA 0.000 56.056 56.048 0.014 0.000 0.000 248 H CB 0.000 29.769 29.762 0.011 0.000 0.000 248 H HN 0.000 nan 8.280 nan 0.000 0.000