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 3cl3_1_D DATA FIRST_RESID 193 DATA SEQUENCE QQHSVQVDQL RMQGQSVEAA LRMERQAASE EKRKLAQLQV AYHQLFQEYD DATA SEQUENCE NHIKSSVVG 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 193 Q HA 0.000 nan 4.340 nan 0.000 0.214 193 Q C 0.000 176.033 176.000 0.054 0.000 1.003 193 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 193 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 194 Q N 1.460 121.293 119.800 0.055 0.000 2.247 194 Q HA 0.058 4.398 4.340 0.000 0.000 0.205 194 Q C 1.166 177.199 176.000 0.054 0.000 0.896 194 Q CA 0.676 56.504 55.803 0.041 0.000 0.950 194 Q CB -0.800 27.948 28.738 0.018 0.000 1.054 194 Q HN 0.401 nan 8.270 nan 0.000 0.482 195 H N -0.648 118.422 119.070 -0.000 0.000 2.502 195 H HA 0.065 4.622 4.556 0.000 0.000 0.283 195 H C 2.242 177.570 175.328 -0.000 0.000 1.015 195 H CA 1.652 57.700 56.048 -0.000 0.000 1.298 195 H CB -0.052 29.709 29.762 -0.000 0.000 1.411 195 H HN 0.629 nan 8.280 nan 0.000 0.556 196 S N 0.288 116.081 115.700 0.155 0.000 2.357 196 S HA -0.051 4.419 4.470 0.000 0.000 0.221 196 S C 2.389 177.013 174.600 0.039 0.000 1.031 196 S CA 1.388 59.648 58.200 0.101 0.000 0.982 196 S CB -0.579 62.661 63.200 0.066 0.000 0.853 196 S HN 0.157 nan 8.310 nan 0.000 0.458 197 V N 1.658 121.584 119.914 0.020 0.000 2.913 197 V HA -0.088 4.032 4.120 0.000 0.000 0.260 197 V C 3.100 179.178 176.094 -0.027 0.000 1.098 197 V CA 1.836 64.135 62.300 -0.001 0.000 1.121 197 V CB -1.317 30.506 31.823 -0.001 0.000 0.714 197 V HN 0.813 nan 8.190 nan 0.000 0.487 198 Q N -0.714 119.050 119.800 -0.060 0.000 2.378 198 Q HA -0.058 4.283 4.340 0.000 0.000 0.205 198 Q C 2.217 178.153 176.000 -0.107 0.000 0.954 198 Q CA 1.651 57.384 55.803 -0.117 0.000 0.901 198 Q CB -0.549 28.044 28.738 -0.242 0.000 0.981 198 Q HN 0.571 nan 8.270 nan 0.000 0.483 199 V N 1.089 120.965 119.914 -0.063 0.000 2.446 199 V HA -0.163 3.958 4.120 0.000 0.000 0.244 199 V C 1.744 177.829 176.094 -0.015 0.000 1.039 199 V CA 1.659 63.943 62.300 -0.026 0.000 1.045 199 V CB -0.357 31.480 31.823 0.024 0.000 0.681 199 V HN 0.579 nan 8.190 nan 0.000 0.459 200 D N 0.709 121.104 120.400 -0.009 0.000 2.104 200 D HA -0.193 4.447 4.640 0.000 0.000 0.194 200 D C 2.470 178.763 176.300 -0.012 0.000 0.994 200 D CA 1.854 55.850 54.000 -0.006 0.000 0.830 200 D CB -0.244 40.554 40.800 -0.003 0.000 0.959 200 D HN 0.496 nan 8.370 nan 0.000 0.452 201 Q N -0.129 119.659 119.800 -0.020 0.000 2.364 201 Q HA 0.104 4.445 4.340 0.000 0.000 0.209 201 Q C 2.177 178.164 176.000 -0.022 0.000 0.977 201 Q CA 1.737 57.527 55.803 -0.021 0.000 0.885 201 Q CB -1.312 27.409 28.738 -0.027 0.000 0.941 201 Q HN 0.489 nan 8.270 nan 0.000 0.464 202 L N -1.303 119.905 121.223 -0.024 0.000 2.357 202 L HA 0.405 4.745 4.340 0.000 0.000 0.211 202 L C 2.620 179.483 176.870 -0.012 0.000 1.075 202 L CA 1.475 56.302 54.840 -0.021 0.000 0.830 202 L CB -0.609 41.433 42.059 -0.028 0.000 0.996 202 L HN 0.441 nan 8.230 nan 0.000 0.467 203 R N -0.911 119.584 120.500 -0.009 0.000 2.055 203 R HA -0.014 4.326 4.340 0.000 0.000 0.228 203 R C 2.349 178.646 176.300 -0.004 0.000 1.143 203 R CA 1.701 57.798 56.100 -0.004 0.000 0.945 203 R CB -0.383 29.917 30.300 -0.000 0.000 0.841 203 R HN 0.500 nan 8.270 nan 0.000 0.429 204 M N 0.481 120.078 119.600 -0.005 0.000 2.144 204 M HA -0.217 4.264 4.480 0.000 0.000 0.260 204 M C 2.167 178.464 176.300 -0.005 0.000 1.067 204 M CA 1.665 56.962 55.300 -0.005 0.000 1.095 204 M CB -0.870 31.727 32.600 -0.005 0.000 1.365 204 M HN 0.320 nan 8.290 nan 0.000 0.406 205 Q N -0.549 119.247 119.800 -0.007 0.000 2.187 205 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 205 Q C 1.993 177.989 176.000 -0.006 0.000 0.957 205 Q CA 1.414 57.213 55.803 -0.007 0.000 0.857 205 Q CB -0.134 28.599 28.738 -0.009 0.000 0.929 205 Q HN 0.549 nan 8.270 nan 0.000 0.453 206 G N 0.578 109.374 108.800 -0.006 0.000 2.418 206 G HA2 -0.287 3.674 3.960 0.000 0.000 0.217 206 G HA3 -0.287 3.674 3.960 0.000 0.000 0.217 206 G C 1.227 176.125 174.900 -0.003 0.000 1.158 206 G CA 0.792 45.889 45.100 -0.004 0.000 0.771 206 G HN 0.410 nan 8.290 nan 0.000 0.545 207 Q N 0.360 120.158 119.800 -0.003 0.000 2.079 207 Q HA -0.014 4.327 4.340 0.000 0.000 0.200 207 Q C 3.170 179.168 176.000 -0.003 0.000 0.974 207 Q CA 1.371 57.173 55.803 -0.002 0.000 0.840 207 Q CB -0.514 28.223 28.738 -0.002 0.000 0.898 207 Q HN 0.533 nan 8.270 nan 0.000 0.430 208 S N 0.762 116.460 115.700 -0.003 0.000 2.407 208 S HA -0.157 4.314 4.470 0.000 0.000 0.235 208 S C 2.119 176.717 174.600 -0.004 0.000 1.036 208 S CA 1.917 60.115 58.200 -0.004 0.000 1.013 208 S CB -0.549 62.649 63.200 -0.004 0.000 0.820 208 S HN 0.120 nan 8.310 nan 0.000 0.476 209 V N 0.974 120.886 119.914 -0.004 0.000 2.426 209 V HA 0.068 4.188 4.120 0.000 0.000 0.242 209 V C 2.971 179.063 176.094 -0.003 0.000 1.036 209 V CA 1.608 63.906 62.300 -0.003 0.000 1.044 209 V CB -1.057 30.764 31.823 -0.004 0.000 0.688 209 V HN 0.716 nan 8.190 nan 0.000 0.462 210 E N 0.697 120.895 120.200 -0.003 0.000 2.171 210 E HA -0.278 4.072 4.350 0.000 0.000 0.197 210 E C 2.158 178.757 176.600 -0.002 0.000 0.997 210 E CA 1.969 58.368 56.400 -0.002 0.000 0.810 210 E CB -0.811 28.888 29.700 -0.002 0.000 0.738 210 E HN 0.717 nan 8.360 nan 0.000 0.467 211 A N 0.608 123.427 122.820 -0.002 0.000 1.872 211 A HA 0.341 4.661 4.320 0.000 0.000 0.214 211 A C 2.862 180.445 177.584 -0.003 0.000 1.187 211 A CA 2.198 54.233 52.037 -0.002 0.000 0.614 211 A CB -0.696 18.302 19.000 -0.002 0.000 0.826 211 A HN 1.050 nan 8.150 nan 0.000 0.442 212 A N -0.348 122.470 122.820 -0.003 0.000 1.908 212 A HA 0.111 4.431 4.320 0.000 0.000 0.218 212 A C 2.430 180.012 177.584 -0.003 0.000 1.181 212 A CA 2.530 54.565 52.037 -0.003 0.000 0.627 212 A CB -1.241 17.757 19.000 -0.004 0.000 0.818 212 A HN 1.258 nan 8.150 nan 0.000 0.445 213 L N -0.494 120.728 121.223 -0.003 0.000 2.141 213 L HA 0.031 4.371 4.340 0.000 0.000 0.209 213 L C 2.642 179.511 176.870 -0.003 0.000 1.094 213 L CA 2.734 57.572 54.840 -0.003 0.000 0.763 213 L CB -1.553 40.505 42.059 -0.003 0.000 0.908 213 L HN 0.619 nan 8.230 nan 0.000 0.437 214 R N -1.467 119.031 120.500 -0.003 0.000 2.062 214 R HA -0.087 4.253 4.340 0.000 0.000 0.229 214 R C 2.435 178.733 176.300 -0.003 0.000 1.128 214 R CA 1.538 57.637 56.100 -0.002 0.000 0.960 214 R CB -0.218 30.080 30.300 -0.002 0.000 0.855 214 R HN 0.548 nan 8.270 nan 0.000 0.432 215 M N 0.460 120.058 119.600 -0.003 0.000 2.086 215 M HA -0.160 4.320 4.480 0.000 0.000 0.261 215 M C 2.133 178.431 176.300 -0.004 0.000 1.067 215 M CA 1.636 56.934 55.300 -0.003 0.000 1.116 215 M CB -0.843 31.755 32.600 -0.003 0.000 1.348 215 M HN 0.140 nan 8.290 nan 0.000 0.407 216 E N 0.661 120.858 120.200 -0.004 0.000 2.097 216 E HA -0.192 4.159 4.350 0.000 0.000 0.196 216 E C 1.973 178.570 176.600 -0.005 0.000 1.000 216 E CA 1.696 58.093 56.400 -0.005 0.000 0.804 216 E CB -0.116 29.581 29.700 -0.005 0.000 0.740 216 E HN 0.386 nan 8.360 nan 0.000 0.454 217 R N -0.387 120.110 120.500 -0.004 0.000 2.120 217 R HA -0.163 4.177 4.340 0.000 0.000 0.234 217 R C 2.434 178.731 176.300 -0.004 0.000 1.123 217 R CA 1.486 57.583 56.100 -0.004 0.000 0.975 217 R CB -0.230 30.068 30.300 -0.003 0.000 0.866 217 R HN 0.268 nan 8.270 nan 0.000 0.446 218 Q N 0.622 120.419 119.800 -0.004 0.000 1.990 218 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 218 Q C 2.012 178.009 176.000 -0.005 0.000 0.980 218 Q CA 2.049 57.850 55.803 -0.004 0.000 0.832 218 Q CB -0.265 28.471 28.738 -0.003 0.000 0.897 218 Q HN 0.315 nan 8.270 nan 0.000 0.427 219 A N 0.303 123.120 122.820 -0.005 0.000 2.024 219 A HA -0.116 4.204 4.320 0.000 0.000 0.220 219 A C 2.230 179.810 177.584 -0.007 0.000 1.164 219 A CA 1.773 53.806 52.037 -0.006 0.000 0.643 219 A CB -1.101 17.895 19.000 -0.006 0.000 0.806 219 A HN 0.556 nan 8.150 nan 0.000 0.451 220 A N -0.818 121.998 122.820 -0.007 0.000 2.015 220 A HA -0.002 4.318 4.320 0.000 0.000 0.219 220 A C 2.334 179.913 177.584 -0.008 0.000 1.163 220 A CA 1.884 53.916 52.037 -0.008 0.000 0.646 220 A CB -0.501 18.495 19.000 -0.007 0.000 0.806 220 A HN 0.450 nan 8.150 nan 0.000 0.448 221 S N -0.380 115.316 115.700 -0.007 0.000 2.458 221 S HA -0.041 4.429 4.470 0.000 0.000 0.223 221 S C 1.637 176.232 174.600 -0.007 0.000 1.019 221 S CA 0.790 58.986 58.200 -0.007 0.000 0.937 221 S CB -0.121 63.076 63.200 -0.005 0.000 0.788 221 S HN 0.714 nan 8.310 nan 0.000 0.511 222 E N 1.289 121.485 120.200 -0.007 0.000 2.150 222 E HA -0.116 4.234 4.350 0.000 0.000 0.193 222 E C 1.698 178.292 176.600 -0.010 0.000 0.985 222 E CA 0.770 57.166 56.400 -0.008 0.000 0.814 222 E CB -0.040 29.656 29.700 -0.007 0.000 0.752 222 E HN 0.427 nan 8.360 nan 0.000 0.466 223 E N 1.053 121.246 120.200 -0.011 0.000 2.122 223 E HA -0.101 4.249 4.350 0.000 0.000 0.190 223 E C 1.907 178.497 176.600 -0.017 0.000 0.977 223 E CA 0.442 56.833 56.400 -0.015 0.000 0.820 223 E CB -0.088 29.603 29.700 -0.015 0.000 0.770 223 E HN 0.163 nan 8.360 nan 0.000 0.462 224 K N 1.384 121.775 120.400 -0.015 0.000 2.152 224 K HA -0.166 4.154 4.320 0.000 0.000 0.206 224 K C 2.208 178.798 176.600 -0.016 0.000 1.048 224 K CA 1.081 57.359 56.287 -0.015 0.000 0.933 224 K CB 0.062 32.555 32.500 -0.011 0.000 0.721 224 K HN -0.085 nan 8.250 nan 0.000 0.447 225 R N 0.781 121.274 120.500 -0.013 0.000 2.073 225 R HA -0.072 4.269 4.340 0.000 0.000 0.229 225 R C 2.042 178.333 176.300 -0.015 0.000 1.120 225 R CA 1.393 57.486 56.100 -0.012 0.000 0.967 225 R CB 0.076 30.371 30.300 -0.008 0.000 0.862 225 R HN 0.102 nan 8.270 nan 0.000 0.436 226 K N 0.520 120.911 120.400 -0.016 0.000 2.032 226 K HA -0.178 4.142 4.320 0.000 0.000 0.209 226 K C 2.178 178.762 176.600 -0.027 0.000 1.048 226 K CA 1.480 57.756 56.287 -0.019 0.000 0.927 226 K CB -0.271 32.217 32.500 -0.019 0.000 0.712 226 K HN 0.223 nan 8.250 nan 0.000 0.441 227 L N 0.665 121.869 121.223 -0.033 0.000 1.970 227 L HA -0.247 4.093 4.340 0.000 0.000 0.212 227 L C 2.596 179.435 176.870 -0.051 0.000 1.071 227 L CA 1.427 56.239 54.840 -0.046 0.000 0.751 227 L CB -0.609 41.423 42.059 -0.045 0.000 0.889 227 L HN 0.257 nan 8.230 nan 0.000 0.432 228 A N -0.886 121.910 122.820 -0.041 0.000 1.927 228 A HA -0.333 3.987 4.320 0.000 0.000 0.220 228 A C 2.115 179.673 177.584 -0.043 0.000 1.185 228 A CA 2.155 54.167 52.037 -0.042 0.000 0.639 228 A CB -0.596 18.390 19.000 -0.024 0.000 0.820 228 A HN 0.574 nan 8.150 nan 0.000 0.451 229 Q N -1.541 118.242 119.800 -0.029 0.000 2.016 229 Q HA -0.112 4.229 4.340 0.000 0.000 0.200 229 Q C 2.111 178.099 176.000 -0.019 0.000 0.978 229 Q CA 1.425 57.218 55.803 -0.017 0.000 0.833 229 Q CB -0.273 28.460 28.738 -0.009 0.000 0.895 229 Q HN 0.583 nan 8.270 nan 0.000 0.427 230 L N 0.825 122.031 121.223 -0.027 0.000 2.131 230 L HA -0.212 4.128 4.340 0.000 0.000 0.210 230 L C 2.161 179.011 176.870 -0.033 0.000 1.092 230 L CA 1.704 56.530 54.840 -0.023 0.000 0.759 230 L CB -0.459 41.574 42.059 -0.043 0.000 0.903 230 L HN 0.206 nan 8.230 nan 0.000 0.435 231 Q N -0.512 119.235 119.800 -0.089 0.000 2.020 231 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 231 Q C 2.268 178.122 176.000 -0.243 0.000 0.982 231 Q CA 2.179 57.871 55.803 -0.186 0.000 0.838 231 Q CB -0.516 28.087 28.738 -0.225 0.000 0.899 231 Q HN 0.496 nan 8.270 nan 0.000 0.423 232 V N 1.039 120.865 119.914 -0.146 0.000 2.490 232 V HA -0.243 3.877 4.120 0.000 0.000 0.250 232 V C 2.411 178.542 176.094 0.062 0.000 1.061 232 V CA 1.659 63.933 62.300 -0.044 0.000 1.064 232 V CB -1.236 30.590 31.823 0.004 0.000 0.670 232 V HN 0.314 nan 8.190 nan 0.000 0.461 233 A N -0.796 122.060 122.820 0.060 0.000 1.933 233 A HA -0.246 4.074 4.320 0.000 0.000 0.218 233 A C 2.179 179.871 177.584 0.179 0.000 1.175 233 A CA 1.956 54.053 52.037 0.099 0.000 0.628 233 A CB -0.701 18.344 19.000 0.075 0.000 0.814 233 A HN 0.587 nan 8.150 nan 0.000 0.444 234 Y N 0.192 120.515 120.300 0.039 0.000 2.163 234 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 234 Y C 2.520 178.576 175.900 0.261 0.000 1.136 234 Y CA 1.988 60.152 58.100 0.106 0.000 1.147 234 Y CB -0.523 37.965 38.460 0.048 0.000 0.987 234 Y HN 0.480 nan 8.280 nan 0.000 0.509 235 H N 0.274 119.446 119.070 0.170 0.000 2.265 235 H HA -0.195 4.362 4.556 0.000 0.000 0.295 235 H C 2.195 177.609 175.328 0.143 0.000 1.084 235 H CA 2.140 58.261 56.048 0.122 0.000 1.261 235 H CB -0.744 29.092 29.762 0.122 0.000 1.360 235 H HN 0.474 nan 8.280 nan 0.000 0.487 236 Q N -0.140 119.809 119.800 0.247 0.000 2.096 236 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 236 Q C 2.484 178.548 176.000 0.106 0.000 0.982 236 Q CA 1.000 56.889 55.803 0.144 0.000 0.850 236 Q CB -0.193 28.610 28.738 0.109 0.000 0.901 236 Q HN 0.379 nan 8.270 nan 0.000 0.422 237 L N 0.159 121.450 121.223 0.113 0.000 2.141 237 L HA -0.150 4.191 4.340 0.000 0.000 0.209 237 L C 2.191 179.117 176.870 0.093 0.000 1.094 237 L CA 0.928 55.815 54.840 0.078 0.000 0.763 237 L CB -0.180 41.928 42.059 0.083 0.000 0.908 237 L HN 0.221 nan 8.230 nan 0.000 0.437 238 F N 0.977 120.883 119.950 -0.074 0.000 2.084 238 F HA -0.241 4.286 4.527 0.000 0.000 0.296 238 F C 2.595 178.390 175.800 -0.008 0.000 1.111 238 F CA 1.645 59.593 58.000 -0.088 0.000 1.224 238 F CB -0.483 38.391 39.000 -0.209 0.000 0.991 238 F HN 0.112 nan 8.300 nan 0.000 0.471 239 Q N 0.058 119.743 119.800 -0.191 0.000 2.077 239 Q HA -0.303 4.038 4.340 0.000 0.000 0.206 239 Q C 2.232 178.128 176.000 -0.173 0.000 0.989 239 Q CA 2.113 57.755 55.803 -0.269 0.000 0.853 239 Q CB -0.713 27.980 28.738 -0.075 0.000 0.907 239 Q HN 0.652 nan 8.270 nan 0.000 0.418 240 E N 0.242 120.412 120.200 -0.050 0.000 2.160 240 E HA -0.222 4.128 4.350 0.000 0.000 0.195 240 E C 1.730 178.370 176.600 0.067 0.000 0.991 240 E CA 0.841 57.246 56.400 0.007 0.000 0.810 240 E CB -0.148 29.568 29.700 0.026 0.000 0.742 240 E HN 0.523 nan 8.360 nan 0.000 0.466 241 Y N 0.400 120.618 120.300 -0.138 0.000 2.220 241 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 241 Y C 2.140 177.955 175.900 -0.141 0.000 1.129 241 Y CA 1.128 59.156 58.100 -0.121 0.000 1.161 241 Y CB 0.041 38.429 38.460 -0.120 0.000 0.997 241 Y HN 0.145 nan 8.280 nan 0.000 0.522 242 D N 0.649 120.859 120.400 -0.317 0.000 2.088 242 D HA -0.296 4.344 4.640 0.000 0.000 0.191 242 D C 1.791 177.964 176.300 -0.212 0.000 0.992 242 D CA 2.112 55.846 54.000 -0.443 0.000 0.831 242 D CB -0.670 39.742 40.800 -0.646 0.000 0.973 242 D HN 0.389 nan 8.370 nan 0.000 0.447 243 N N -0.800 117.814 118.700 -0.144 0.000 2.192 243 N HA -0.269 4.471 4.740 0.000 0.000 0.188 243 N C 1.944 177.445 175.510 -0.015 0.000 1.013 243 N CA 1.641 54.648 53.050 -0.071 0.000 0.863 243 N CB -0.341 38.117 38.487 -0.048 0.000 0.990 243 N HN 0.330 nan 8.380 nan 0.000 0.430 244 H N 0.172 119.221 119.070 -0.034 0.000 2.389 244 H HA -0.019 4.537 4.556 0.000 0.000 0.299 244 H C 1.851 177.177 175.328 -0.003 0.000 1.081 244 H CA 1.592 57.647 56.048 0.011 0.000 1.345 244 H CB 0.007 29.819 29.762 0.083 0.000 1.393 244 H HN 0.347 nan 8.280 nan 0.000 0.520 245 I N 0.667 121.288 120.570 0.085 0.000 2.202 245 I HA -0.226 3.945 4.170 0.000 0.000 0.242 245 I C 2.475 178.555 176.117 -0.063 0.000 1.091 245 I CA 0.773 62.078 61.300 0.010 0.000 1.368 245 I CB -0.254 37.688 38.000 -0.096 0.000 1.058 245 I HN 0.025 nan 8.210 nan 0.000 0.410 246 K N 0.972 121.321 120.400 -0.084 0.000 2.113 246 K HA -0.103 4.217 4.320 0.000 0.000 0.208 246 K C 2.028 178.577 176.600 -0.085 0.000 1.047 246 K CA 1.400 57.638 56.287 -0.082 0.000 0.928 246 K CB -0.540 31.910 32.500 -0.084 0.000 0.716 246 K HN 0.268 nan 8.250 nan 0.000 0.446 247 S N 0.691 116.323 115.700 -0.115 0.000 2.603 247 S HA 0.053 4.523 4.470 0.000 0.000 0.220 247 S C 1.642 176.154 174.600 -0.147 0.000 0.967 247 S CA 0.230 58.352 58.200 -0.130 0.000 0.920 247 S CB 0.226 63.331 63.200 -0.158 0.000 0.773 247 S HN 0.192 nan 8.310 nan 0.000 0.529 248 S N 0.603 116.219 115.700 -0.139 0.000 2.497 248 S HA 0.113 4.583 4.470 0.000 0.000 0.221 248 S C 1.765 176.330 174.600 -0.058 0.000 1.037 248 S CA 0.110 58.245 58.200 -0.107 0.000 0.920 248 S CB 0.152 63.299 63.200 -0.087 0.000 0.800 248 S HN 0.358 nan 8.310 nan 0.000 0.505 249 V N 1.767 121.650 119.914 -0.051 0.000 2.599 249 V HA 0.071 4.191 4.120 0.000 0.000 0.245 249 V C 2.603 178.676 176.094 -0.035 0.000 1.046 249 V CA 1.437 63.716 62.300 -0.035 0.000 1.065 249 V CB -1.025 30.779 31.823 -0.032 0.000 0.703 249 V HN 0.456 nan 8.190 nan 0.000 0.464 250 V N 0.824 120.712 119.914 -0.042 0.000 2.295 250 V HA 0.149 4.269 4.120 0.000 0.000 0.246 250 V C 1.461 177.535 176.094 -0.034 0.000 1.049 250 V CA 2.400 64.678 62.300 -0.037 0.000 1.024 250 V CB -0.820 30.978 31.823 -0.042 0.000 0.648 250 V HN 0.482 nan 8.190 nan 0.000 0.447 251 G N 0.000 108.775 108.800 -0.041 0.000 0.000 251 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 251 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 251 G CA 0.000 45.079 45.100 -0.036 0.000 0.000 251 G HN 0.000 nan 8.290 nan 0.000 0.000