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 1icf_1_J DATA FIRST_RESID 194 DATA SEQUENCE LTKcQEEVSH IPAVHPGSFR PKcDENGNYL PLQcYGSIGY cWcVFPNGTE DATA SEQUENCE VPNTRSRGHH NcSES 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 194 L HA 0.000 nan 4.340 nan 0.000 0.249 194 L C 0.000 176.848 176.870 -0.037 0.000 1.165 194 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 194 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 195 T N -0.337 114.183 114.554 -0.056 0.000 2.788 195 T HA 0.292 4.642 4.350 0.000 0.000 0.280 195 T C 1.072 175.736 174.700 -0.060 0.000 0.984 195 T CA 0.227 62.295 62.100 -0.053 0.000 0.972 195 T CB 1.078 69.899 68.868 -0.079 0.000 1.039 195 T HN 0.741 nan 8.240 nan 0.000 0.530 196 K N -0.639 119.747 120.400 -0.023 0.000 2.063 196 K HA -0.130 4.190 4.320 0.000 0.000 0.208 196 K C 2.482 179.033 176.600 -0.082 0.000 1.048 196 K CA 1.592 57.896 56.287 0.028 0.000 0.928 196 K CB -0.687 31.913 32.500 0.167 0.000 0.713 196 K HN 0.712 nan 8.250 nan 0.000 0.442 197 c N 1.437 119.807 118.600 -0.384 0.000 2.432 197 c HA -0.068 4.502 4.570 0.000 0.000 0.277 197 c C 2.592 176.462 174.090 -0.366 0.000 1.249 197 c CA 1.137 57.005 56.329 -0.769 0.000 1.725 197 c CB -0.746 41.037 42.510 -1.211 0.000 2.028 197 c HN 0.551 nan 8.230 nan 0.000 0.477 198 Q N 0.023 119.665 119.800 -0.263 0.000 2.170 198 Q HA -0.224 4.116 4.340 0.000 0.000 0.203 198 Q C 2.165 178.057 176.000 -0.181 0.000 0.976 198 Q CA 1.879 57.566 55.803 -0.194 0.000 0.858 198 Q CB -0.268 28.382 28.738 -0.147 0.000 0.907 198 Q HN 0.791 nan 8.270 nan 0.000 0.433 199 E N 1.022 121.136 120.200 -0.143 0.000 2.107 199 E HA -0.185 4.165 4.350 0.000 0.000 0.191 199 E C 1.543 178.046 176.600 -0.162 0.000 0.982 199 E CA 0.750 57.068 56.400 -0.137 0.000 0.809 199 E CB 0.218 29.904 29.700 -0.024 0.000 0.756 199 E HN 0.360 nan 8.360 nan 0.000 0.459 200 E N 0.077 120.234 120.200 -0.073 0.000 2.072 200 E HA -0.141 4.209 4.350 0.000 0.000 0.191 200 E C 2.225 178.756 176.600 -0.115 0.000 0.985 200 E CA 1.050 57.445 56.400 -0.008 0.000 0.801 200 E CB 0.090 29.823 29.700 0.056 0.000 0.750 200 E HN 0.154 nan 8.360 nan 0.000 0.452 201 V N 1.896 121.700 119.914 -0.183 0.000 2.490 201 V HA -0.239 3.881 4.120 0.000 0.000 0.250 201 V C 2.587 178.539 176.094 -0.237 0.000 1.061 201 V CA 2.002 64.172 62.300 -0.216 0.000 1.064 201 V CB -0.453 31.244 31.823 -0.210 0.000 0.670 201 V HN 0.363 nan 8.190 nan 0.000 0.461 202 S N -0.560 114.947 115.700 -0.321 0.000 2.469 202 S HA -0.226 4.244 4.470 0.000 0.000 0.238 202 S C 1.569 175.928 174.600 -0.403 0.000 0.998 202 S CA 1.346 59.313 58.200 -0.388 0.000 0.957 202 S CB -0.498 62.411 63.200 -0.486 0.000 0.764 202 S HN 0.763 nan 8.310 nan 0.000 0.514 203 H N 0.568 119.600 119.070 -0.065 0.000 2.549 203 H HA 0.449 5.005 4.556 -0.000 0.000 0.279 203 H C -0.006 175.283 175.328 -0.065 0.000 1.018 203 H CA -0.257 55.761 56.048 -0.050 0.000 1.175 203 H CB 0.132 29.874 29.762 -0.033 0.000 1.485 203 H HN 0.434 nan 8.280 nan 0.000 0.543 204 I N 3.974 124.514 120.570 -0.051 0.000 2.389 204 I HA 0.234 4.404 4.170 0.000 0.000 0.288 204 I C -2.172 173.882 176.117 -0.105 0.000 0.999 204 I CA -1.907 59.325 61.300 -0.113 0.000 1.129 204 I CB 2.030 39.854 38.000 -0.294 0.000 1.288 204 I HN -0.161 nan 8.210 nan 0.000 0.444 205 P HA 0.155 nan 4.420 nan 0.000 0.272 205 P C 0.614 177.979 177.300 0.109 0.000 1.240 205 P CA -0.247 62.874 63.100 0.034 0.000 0.791 205 P CB 1.225 32.961 31.700 0.061 0.000 0.978 206 A N 1.865 124.746 122.820 0.103 0.000 1.908 206 A HA -0.073 4.247 4.320 0.000 0.000 0.218 206 A C 1.118 178.829 177.584 0.210 0.000 1.181 206 A CA 1.472 53.597 52.037 0.146 0.000 0.627 206 A CB -1.035 18.001 19.000 0.061 0.000 0.818 206 A HN 0.424 nan 8.150 nan 0.000 0.445 207 V N 1.596 121.585 119.914 0.126 0.000 2.320 207 V HA 0.353 4.473 4.120 0.000 0.000 0.265 207 V C -0.453 175.695 176.094 0.090 0.000 1.048 207 V CA -0.136 62.186 62.300 0.037 0.000 0.865 207 V CB -0.159 31.674 31.823 0.018 0.000 1.043 207 V HN 0.743 nan 8.190 nan 0.000 0.474 208 H N 3.714 122.798 119.070 0.024 0.000 2.511 208 H HA 0.467 5.024 4.556 0.001 0.000 0.228 208 H C -2.872 172.495 175.328 0.065 0.000 1.424 208 H CA -2.117 53.954 56.048 0.039 0.000 1.321 208 H CB 0.315 30.094 29.762 0.029 0.000 1.720 208 H HN 0.417 nan 8.280 nan 0.000 0.512 209 P HA 0.149 nan 4.420 nan 0.000 0.267 209 P C 1.167 178.531 177.300 0.107 0.000 1.209 209 P CA 1.450 64.553 63.100 0.005 0.000 0.763 209 P CB 1.252 32.950 31.700 -0.003 0.000 0.816 210 G N 2.496 111.394 108.800 0.163 0.000 2.241 210 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 210 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 210 G C 0.154 175.304 174.900 0.417 0.000 0.998 210 G CA 0.075 45.316 45.100 0.235 0.000 0.621 210 G HN 0.642 nan 8.290 nan 0.000 0.519 211 S N 0.671 116.612 115.700 0.401 0.000 2.508 211 S HA 0.649 5.119 4.470 0.000 0.000 0.284 211 S C -0.483 174.314 174.600 0.329 0.000 1.192 211 S CA -0.566 57.845 58.200 0.351 0.000 1.070 211 S CB 1.834 65.169 63.200 0.225 0.000 1.004 211 S HN 0.754 nan 8.310 nan 0.000 0.493 212 F N 3.501 123.350 119.950 -0.168 0.000 2.438 212 F HA 0.496 5.023 4.527 -0.001 0.000 0.356 212 F C 0.342 176.041 175.800 -0.169 0.000 1.099 212 F CA -0.650 57.093 58.000 -0.428 0.000 1.185 212 F CB 0.467 38.933 39.000 -0.890 0.000 1.115 212 F HN 0.531 nan 8.300 nan 0.000 0.526 213 R N 8.473 128.404 120.500 -0.948 0.000 2.513 213 R HA 0.505 4.845 4.340 0.000 0.000 0.301 213 R C -2.862 172.841 176.300 -0.995 0.000 0.968 213 R CA -2.065 53.561 56.100 -0.789 0.000 0.872 213 R CB 1.679 31.590 30.300 -0.649 0.000 1.177 213 R HN 0.436 nan 8.270 nan 0.000 0.444 214 P HA 0.134 nan 4.420 nan 0.000 0.274 214 P C -1.233 175.927 177.300 -0.233 0.000 1.246 214 P CA -0.330 62.530 63.100 -0.401 0.000 0.795 214 P CB 0.987 32.730 31.700 0.071 0.000 1.006 215 K N 0.847 121.181 120.400 -0.111 0.000 2.235 215 K HA 0.423 4.743 4.320 0.000 0.000 0.266 215 K C -0.675 175.878 176.600 -0.080 0.000 0.980 215 K CA -0.433 55.796 56.287 -0.095 0.000 0.849 215 K CB 1.042 33.504 32.500 -0.063 0.000 1.098 215 K HN 0.527 nan 8.250 nan 0.000 0.445 216 c N 2.005 120.531 118.600 -0.124 0.000 2.397 216 c HA 0.349 4.919 4.570 0.000 0.000 0.343 216 c C 0.444 174.483 174.090 -0.085 0.000 1.188 216 c CA -1.010 55.234 56.329 -0.141 0.000 1.992 216 c CB 0.797 43.183 42.510 -0.207 0.000 2.358 216 c HN 0.865 nan 8.230 nan 0.000 0.518 217 D N 0.423 120.785 120.400 -0.063 0.000 2.507 217 D HA 0.140 4.780 4.640 0.000 0.000 0.280 217 D C 0.694 176.967 176.300 -0.045 0.000 1.219 217 D CA -0.584 53.392 54.000 -0.040 0.000 1.085 217 D CB 0.211 41.000 40.800 -0.018 0.000 1.134 217 D HN 0.657 nan 8.370 nan 0.000 0.583 218 E N -1.029 119.152 120.200 -0.032 0.000 2.265 218 E HA -0.114 4.236 4.350 0.000 0.000 0.196 218 E C 0.879 177.460 176.600 -0.031 0.000 0.996 218 E CA 0.717 57.099 56.400 -0.031 0.000 0.832 218 E CB -0.199 29.489 29.700 -0.021 0.000 0.756 218 E HN 0.350 nan 8.360 nan 0.000 0.491 219 N N -0.333 118.350 118.700 -0.028 0.000 2.280 219 N HA 0.024 4.764 4.740 0.000 0.000 0.192 219 N C 0.980 176.468 175.510 -0.038 0.000 1.109 219 N CA 0.815 53.850 53.050 -0.025 0.000 0.855 219 N CB 1.447 39.928 38.487 -0.011 0.000 0.974 219 N HN 0.278 nan 8.380 nan 0.000 0.482 220 G N 0.911 109.674 108.800 -0.061 0.000 2.176 220 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 220 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 220 G C 0.059 174.886 174.900 -0.122 0.000 0.979 220 G CA -0.336 44.706 45.100 -0.096 0.000 0.641 220 G HN 0.283 nan 8.290 nan 0.000 0.530 221 N N -0.173 118.486 118.700 -0.068 0.000 2.467 221 N HA 0.394 5.135 4.740 0.000 0.000 0.262 221 N C -0.111 175.364 175.510 -0.058 0.000 1.234 221 N CA -0.112 52.923 53.050 -0.025 0.000 0.952 221 N CB 0.359 38.870 38.487 0.040 0.000 1.158 221 N HN 0.181 nan 8.380 nan 0.000 0.463 222 Y N 0.614 120.928 120.300 0.023 0.000 2.425 222 Y HA 0.123 4.673 4.550 -0.000 0.000 0.331 222 Y C 0.992 176.900 175.900 0.014 0.000 1.157 222 Y CA -0.154 57.961 58.100 0.024 0.000 1.372 222 Y CB 0.426 38.922 38.460 0.060 0.000 1.253 222 Y HN 0.200 nan 8.280 nan 0.000 0.536 223 L N 6.388 127.691 121.223 0.134 0.000 2.461 223 L HA 0.019 4.359 4.340 0.000 0.000 0.272 223 L C -1.338 175.577 176.870 0.074 0.000 1.197 223 L CA -1.346 53.535 54.840 0.069 0.000 0.836 223 L CB 0.409 42.481 42.059 0.021 0.000 1.105 223 L HN 0.524 nan 8.230 nan 0.000 0.477 224 P HA -0.145 nan 4.420 nan 0.000 0.216 224 P C -0.234 177.046 177.300 -0.033 0.000 1.150 224 P CA 0.964 64.073 63.100 0.015 0.000 0.837 224 P CB 0.186 31.891 31.700 0.008 0.000 0.786 225 L N 0.086 121.271 121.223 -0.063 0.000 2.282 225 L HA 0.325 4.665 4.340 0.000 0.000 0.288 225 L C -0.490 176.267 176.870 -0.189 0.000 1.033 225 L CA -0.121 54.624 54.840 -0.158 0.000 0.807 225 L CB 0.690 42.661 42.059 -0.146 0.000 1.209 225 L HN -0.184 nan 8.230 nan 0.000 0.423 226 Q N 4.323 123.902 119.800 -0.368 0.000 2.365 226 Q HA 0.505 4.845 4.340 0.000 0.000 0.269 226 Q C -1.400 174.214 176.000 -0.643 0.000 1.061 226 Q CA -0.403 55.164 55.803 -0.393 0.000 0.816 226 Q CB 2.250 30.783 28.738 -0.343 0.000 1.325 226 Q HN 0.696 nan 8.270 nan 0.000 0.446 227 c N 1.823 120.246 118.600 -0.295 0.000 2.498 227 c HA 0.407 4.977 4.570 0.000 0.000 0.316 227 c C -0.698 173.453 174.090 0.102 0.000 1.209 227 c CA -0.719 55.479 56.329 -0.218 0.000 1.518 227 c CB 0.800 43.262 42.510 -0.080 0.000 2.147 227 c HN 0.717 nan 8.230 nan 0.000 0.483 228 Y N 2.430 122.705 120.300 -0.042 0.000 2.717 228 Y HA 0.392 4.945 4.550 0.005 0.000 0.329 228 Y C 1.111 177.122 175.900 0.186 0.000 1.017 228 Y CA -0.624 57.636 58.100 0.267 0.000 1.275 228 Y CB 0.658 39.309 38.460 0.318 0.000 1.109 228 Y HN 0.887 nan 8.280 nan 0.000 0.511 229 G N 1.896 110.925 108.800 0.381 0.000 2.469 229 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 229 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 229 G C 1.795 176.735 174.900 0.066 0.000 1.136 229 G CA 1.146 46.342 45.100 0.160 0.000 0.759 229 G HN 0.573 nan 8.290 nan 0.000 0.562 230 S N 0.743 116.487 115.700 0.074 0.000 2.370 230 S HA -0.132 4.338 4.470 0.000 0.000 0.226 230 S C 2.333 176.830 174.600 -0.172 0.000 1.033 230 S CA 1.592 59.757 58.200 -0.059 0.000 1.011 230 S CB -0.311 62.879 63.200 -0.017 0.000 0.852 230 S HN 0.634 nan 8.310 nan 0.000 0.457 231 I N -2.744 117.623 120.570 -0.338 0.000 3.860 231 I HA 0.467 4.637 4.170 0.000 0.000 0.319 231 I C 1.163 177.237 176.117 -0.072 0.000 1.279 231 I CA 0.364 61.558 61.300 -0.177 0.000 1.220 231 I CB -0.325 37.563 38.000 -0.187 0.000 1.027 231 I HN 0.373 nan 8.210 nan 0.000 0.428 232 G N 1.234 109.979 108.800 -0.091 0.000 2.291 232 G HA2 -0.270 3.690 3.960 0.000 0.000 0.271 232 G HA3 -0.270 3.690 3.960 0.000 0.000 0.271 232 G C -0.661 174.030 174.900 -0.349 0.000 1.099 232 G CA -0.055 44.933 45.100 -0.187 0.000 0.919 232 G HN 0.495 nan 8.290 nan 0.000 0.496 233 Y N -1.608 118.757 120.300 0.109 0.000 2.504 233 Y HA 0.634 5.184 4.550 -0.000 0.000 0.344 233 Y C 0.540 176.526 175.900 0.143 0.000 1.023 233 Y CA -1.014 57.200 58.100 0.190 0.000 1.020 233 Y CB 1.741 40.370 38.460 0.283 0.000 1.282 233 Y HN 0.364 nan 8.280 nan 0.000 0.454 234 c N 1.976 120.736 118.600 0.267 0.000 2.667 234 c HA 0.789 5.359 4.570 0.000 0.000 0.323 234 c C -1.091 172.948 174.090 -0.084 0.000 1.214 234 c CA -0.943 55.299 56.329 -0.145 0.000 1.721 234 c CB 0.586 42.958 42.510 -0.230 0.000 2.275 234 c HN 0.972 nan 8.230 nan 0.000 0.491 235 W N -0.272 120.834 121.300 -0.324 0.000 2.959 235 W HA 0.671 5.329 4.660 -0.003 0.000 0.358 235 W C -1.517 174.844 176.519 -0.264 0.000 1.228 235 W CA -0.915 56.270 57.345 -0.268 0.000 1.183 235 W CB -0.303 29.089 29.460 -0.112 0.000 1.467 235 W HN 0.588 nan 8.180 nan 0.000 0.578 236 c N 2.291 120.980 118.600 0.147 0.000 2.364 236 c HA 0.856 5.426 4.570 0.000 0.000 0.356 236 c C 0.648 174.778 174.090 0.067 0.000 1.201 236 c CA -0.344 55.997 56.329 0.019 0.000 2.227 236 c CB 0.552 43.041 42.510 -0.035 0.000 2.387 236 c HN 0.635 nan 8.230 nan 0.000 0.546 237 V N -0.324 119.571 119.914 -0.032 0.000 2.962 237 V HA 0.736 4.856 4.120 0.000 0.000 0.313 237 V C -0.716 175.291 176.094 -0.145 0.000 1.099 237 V CA -0.724 61.530 62.300 -0.078 0.000 0.971 237 V CB 1.236 33.068 31.823 0.015 0.000 1.028 237 V HN 0.641 nan 8.190 nan 0.000 0.430 238 F N 1.671 121.619 119.950 -0.003 0.000 2.373 238 F HA 0.482 5.009 4.527 0.001 0.000 0.302 238 F C -1.222 174.579 175.800 0.001 0.000 1.247 238 F CA -1.502 56.497 58.000 -0.000 0.000 1.169 238 F CB 0.099 39.090 39.000 -0.015 0.000 1.309 238 F HN 0.337 nan 8.300 nan 0.000 0.537 239 P HA -0.128 nan 4.420 nan 0.000 0.222 239 P C 0.490 177.910 177.300 0.201 0.000 1.147 239 P CA 1.280 64.499 63.100 0.199 0.000 0.790 239 P CB -0.042 31.750 31.700 0.154 0.000 0.780 240 N N -1.503 117.277 118.700 0.134 0.000 2.398 240 N HA 0.089 4.829 4.740 0.000 0.000 0.188 240 N C 1.231 176.668 175.510 -0.121 0.000 1.122 240 N CA 0.757 53.858 53.050 0.085 0.000 0.866 240 N CB -0.858 37.661 38.487 0.053 0.000 0.970 240 N HN 0.137 nan 8.380 nan 0.000 0.462 241 G N -1.420 107.147 108.800 -0.390 0.000 2.195 241 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 241 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 241 G C 0.091 174.833 174.900 -0.262 0.000 0.984 241 G CA 0.332 44.910 45.100 -0.871 0.000 0.633 241 G HN 0.456 nan 8.290 nan 0.000 0.525 242 T N 1.304 115.846 114.554 -0.021 0.000 2.916 242 T HA 0.390 4.740 4.350 0.000 0.000 0.303 242 T C 0.461 175.198 174.700 0.062 0.000 1.025 242 T CA 0.419 62.572 62.100 0.088 0.000 1.142 242 T CB 1.371 70.379 68.868 0.234 0.000 0.947 242 T HN 0.468 nan 8.240 nan 0.000 0.544 243 E N 2.736 122.895 120.200 -0.069 0.000 2.376 243 E HA 0.128 4.479 4.350 0.000 0.000 0.266 243 E C -0.554 175.906 176.600 -0.233 0.000 1.009 243 E CA -0.522 55.754 56.400 -0.207 0.000 0.902 243 E CB 0.513 29.882 29.700 -0.550 0.000 0.972 243 E HN 0.289 nan 8.360 nan 0.000 0.439 244 V N 7.411 127.105 119.914 -0.367 0.000 2.508 244 V HA 0.136 4.256 4.120 0.000 0.000 0.281 244 V C -1.970 174.011 176.094 -0.189 0.000 1.041 244 V CA -1.476 60.528 62.300 -0.493 0.000 1.016 244 V CB 0.759 32.254 31.823 -0.547 0.000 0.984 244 V HN 0.791 nan 8.190 nan 0.000 0.478 245 P HA -0.028 nan 4.420 nan 0.000 0.265 245 P C 0.525 177.799 177.300 -0.043 0.000 1.187 245 P CA 0.306 63.375 63.100 -0.052 0.000 0.766 245 P CB 0.067 31.769 31.700 0.003 0.000 0.820 246 N N 0.433 119.106 118.700 -0.045 0.000 2.725 246 N HA -0.223 4.517 4.740 0.000 0.000 0.251 246 N C -0.072 175.443 175.510 0.009 0.000 1.031 246 N CA 0.634 53.671 53.050 -0.021 0.000 0.720 246 N CB -0.481 37.999 38.487 -0.013 0.000 0.930 246 N HN 0.413 nan 8.380 nan 0.000 0.543 247 T N -0.807 113.766 114.554 0.032 0.000 2.986 247 T HA 0.130 4.480 4.350 0.000 0.000 0.264 247 T C 0.479 175.348 174.700 0.282 0.000 0.964 247 T CA -0.196 61.983 62.100 0.130 0.000 0.895 247 T CB 0.292 69.222 68.868 0.104 0.000 1.163 247 T HN 0.273 nan 8.240 nan 0.000 0.517 248 R N 2.454 123.069 120.500 0.192 0.000 2.421 248 R HA 0.395 4.735 4.340 0.000 0.000 0.305 248 R C -0.383 176.106 176.300 0.315 0.000 1.039 248 R CA 0.396 56.661 56.100 0.276 0.000 1.003 248 R CB 0.247 30.545 30.300 -0.003 0.000 0.959 248 R HN 0.410 nan 8.270 nan 0.000 0.427 249 S N 2.344 118.359 115.700 0.525 0.000 2.636 249 S HA 0.324 4.794 4.470 0.000 0.000 0.268 249 S C -0.255 174.599 174.600 0.425 0.000 1.159 249 S CA -1.117 57.329 58.200 0.410 0.000 0.815 249 S CB 1.504 64.781 63.200 0.130 0.000 1.130 249 S HN 0.696 nan 8.310 nan 0.000 0.471 250 R N 0.164 120.794 120.500 0.217 0.000 2.507 250 R HA 0.325 4.665 4.340 0.000 0.000 0.298 250 R C 0.864 177.205 176.300 0.069 0.000 0.999 250 R CA 0.234 56.380 56.100 0.076 0.000 1.082 250 R CB 0.578 30.843 30.300 -0.058 0.000 1.246 250 R HN 0.717 nan 8.270 nan 0.000 0.553 251 G N -1.027 107.801 108.800 0.047 0.000 2.795 251 G HA2 0.100 4.060 3.960 0.000 0.000 0.267 251 G HA3 0.100 4.060 3.960 0.000 0.000 0.267 251 G C -1.141 173.761 174.900 0.003 0.000 1.362 251 G CA -0.449 44.650 45.100 -0.001 0.000 1.048 251 G HN 0.176 nan 8.290 nan 0.000 0.547 252 H N -0.268 118.743 119.070 -0.099 0.000 2.610 252 H HA 0.320 4.876 4.556 -0.001 0.000 0.336 252 H C -0.516 174.721 175.328 -0.152 0.000 1.087 252 H CA -0.245 55.778 56.048 -0.042 0.000 1.405 252 H CB 0.597 30.352 29.762 -0.011 0.000 1.460 252 H HN 0.415 nan 8.280 nan 0.000 0.538 253 H N 2.727 121.557 119.070 -0.400 0.000 2.533 253 H HA 0.145 4.700 4.556 -0.001 0.000 0.343 253 H C -0.221 174.868 175.328 -0.397 0.000 1.160 253 H CA -0.721 55.156 56.048 -0.286 0.000 1.218 253 H CB 1.039 30.716 29.762 -0.141 0.000 1.566 253 H HN 0.567 nan 8.280 nan 0.000 0.522 254 N N 1.087 119.738 118.700 -0.082 0.000 2.813 254 N HA 0.213 4.953 4.740 0.000 0.000 0.282 254 N C -1.519 173.981 175.510 -0.016 0.000 1.748 254 N CA -0.174 52.831 53.050 -0.074 0.000 0.860 254 N CB 0.210 38.665 38.487 -0.053 0.000 1.204 254 N HN 0.467 nan 8.380 nan 0.000 0.490 255 c N 0.970 119.565 118.600 -0.008 0.000 2.593 255 c HA 0.490 5.060 4.570 0.000 0.000 0.409 255 c C 0.783 174.872 174.090 -0.003 0.000 1.304 255 c CA -0.716 55.609 56.329 -0.006 0.000 2.007 255 c CB -0.492 42.004 42.510 -0.023 0.000 2.614 255 c HN 0.571 nan 8.230 nan 0.000 0.585 256 S N 2.670 118.371 115.700 0.002 0.000 2.646 256 S HA 0.522 4.992 4.470 0.000 0.000 0.276 256 S C 0.054 174.672 174.600 0.029 0.000 1.222 256 S CA -0.691 57.520 58.200 0.018 0.000 1.014 256 S CB 1.185 64.401 63.200 0.027 0.000 0.991 256 S HN 0.862 nan 8.310 nan 0.000 0.533 257 E N 0.717 120.940 120.200 0.039 0.000 3.232 257 E HA 0.649 4.999 4.350 0.000 0.000 0.248 257 E C -0.043 176.596 176.600 0.064 0.000 1.048 257 E CA -0.709 55.721 56.400 0.051 0.000 1.204 257 E CB 0.533 30.258 29.700 0.042 0.000 1.535 257 E HN 0.613 nan 8.360 nan 0.000 0.567 258 S N 0.000 115.738 115.700 0.064 0.000 0.000 258 S HA 0.000 4.470 4.470 0.000 0.000 0.000 258 S CA 0.000 58.239 58.200 0.065 0.000 0.000 258 S CB 0.000 63.250 63.200 0.083 0.000 0.000 258 S HN 0.000 nan 8.310 nan 0.000 0.000