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 2nps_1_D DATA FIRST_RESID 170 DATA SEQUENCE DEQLELVSGS IGVLKNMSQR IGGELEEQAV MLEDFSHELE STQSRLDNVM DATA SEQUENCE KKLAKVSHMT SDR 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 170 D HA 0.000 nan 4.640 nan 0.000 0.175 170 D C 0.000 176.300 176.300 0.000 0.000 2.045 170 D CA 0.000 54.000 54.000 0.000 0.000 0.868 170 D CB 0.000 40.800 40.800 0.000 0.000 0.688 171 E N 0.571 120.771 120.200 0.000 0.000 2.332 171 E HA 0.014 4.364 4.350 0.000 0.000 0.262 171 E C -0.711 175.889 176.600 0.000 0.000 1.088 171 E CA 0.188 56.588 56.400 0.000 0.000 0.650 171 E CB 0.375 30.075 29.700 0.000 0.000 1.086 171 E HN 0.449 nan 8.360 nan 0.000 0.426 172 Q N 0.147 119.947 119.800 0.000 0.000 2.320 172 Q HA 0.219 4.559 4.340 0.000 0.000 0.201 172 Q C 1.421 177.421 176.000 0.000 0.000 0.910 172 Q CA -0.119 55.684 55.803 0.000 0.000 0.946 172 Q CB 0.307 29.046 28.738 0.000 0.000 1.062 172 Q HN 0.376 nan 8.270 nan 0.000 0.503 173 L N 0.752 121.975 121.223 0.000 0.000 2.465 173 L HA -0.100 4.240 4.340 0.000 0.000 0.224 173 L C 2.094 178.964 176.870 0.000 0.000 1.145 173 L CA 0.853 55.693 54.840 0.000 0.000 0.834 173 L CB 0.132 42.191 42.059 0.000 0.000 0.944 173 L HN 0.259 nan 8.230 nan 0.000 0.451 174 E N 0.344 120.544 120.200 0.000 0.000 2.076 174 E HA -0.138 4.212 4.350 0.000 0.000 0.190 174 E C 2.144 178.745 176.600 0.000 0.000 0.979 174 E CA 1.001 57.401 56.400 0.000 0.000 0.807 174 E CB -0.067 29.633 29.700 0.000 0.000 0.761 174 E HN 0.365 nan 8.360 nan 0.000 0.454 175 L N -0.435 120.789 121.223 0.000 0.000 2.141 175 L HA -0.112 4.228 4.340 0.000 0.000 0.209 175 L C 2.233 179.103 176.870 0.001 0.000 1.094 175 L CA 0.553 55.394 54.840 0.000 0.000 0.763 175 L CB -0.202 41.858 42.059 0.000 0.000 0.908 175 L HN 0.096 nan 8.230 nan 0.000 0.437 176 V N -1.326 118.588 119.914 0.001 0.000 2.407 176 V HA -0.225 3.895 4.120 0.000 0.000 0.245 176 V C 2.627 178.722 176.094 0.001 0.000 1.041 176 V CA 1.821 64.121 62.300 0.001 0.000 1.040 176 V CB 0.175 31.999 31.823 0.001 0.000 0.671 176 V HN 0.459 nan 8.190 nan 0.000 0.455 177 S N 0.347 116.047 115.700 0.001 0.000 2.399 177 S HA -0.117 4.353 4.470 0.000 0.000 0.231 177 S C 1.991 176.592 174.600 0.001 0.000 1.022 177 S CA 1.842 60.042 58.200 0.001 0.000 0.983 177 S CB -0.447 62.753 63.200 0.001 0.000 0.803 177 S HN 0.625 nan 8.310 nan 0.000 0.480 178 G N 0.308 109.108 108.800 0.001 0.000 2.424 178 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 178 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 178 G C 1.662 176.563 174.900 0.001 0.000 1.202 178 G CA 1.026 46.127 45.100 0.001 0.000 0.793 178 G HN 0.599 nan 8.290 nan 0.000 0.534 179 S N 0.280 115.981 115.700 0.001 0.000 2.372 179 S HA -0.204 4.266 4.470 0.000 0.000 0.227 179 S C 2.350 176.950 174.600 0.001 0.000 1.044 179 S CA 1.687 59.888 58.200 0.001 0.000 1.050 179 S CB -0.337 62.864 63.200 0.001 0.000 0.901 179 S HN 0.390 nan 8.310 nan 0.000 0.447 180 I N 0.779 121.349 120.570 0.001 0.000 2.226 180 I HA -0.040 4.130 4.170 0.000 0.000 0.245 180 I C 2.350 178.468 176.117 0.001 0.000 1.100 180 I CA 1.542 62.842 61.300 0.001 0.000 1.374 180 I CB -1.051 36.950 38.000 0.001 0.000 1.057 180 I HN 0.464 nan 8.210 nan 0.000 0.413 181 G N 0.571 109.371 108.800 0.001 0.000 2.513 181 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 181 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 181 G C 1.608 176.509 174.900 0.001 0.000 1.160 181 G CA 1.351 46.451 45.100 0.001 0.000 0.767 181 G HN 0.381 nan 8.290 nan 0.000 0.571 182 V N 1.040 120.955 119.914 0.001 0.000 2.287 182 V HA -0.171 3.949 4.120 0.000 0.000 0.248 182 V C 2.948 179.043 176.094 0.001 0.000 1.053 182 V CA 1.712 64.012 62.300 0.001 0.000 1.027 182 V CB -0.508 31.316 31.823 0.001 0.000 0.646 182 V HN 0.379 nan 8.190 nan 0.000 0.447 183 L N -0.040 121.184 121.223 0.001 0.000 2.079 183 L HA -0.240 4.100 4.340 0.000 0.000 0.210 183 L C 2.580 179.451 176.870 0.001 0.000 1.081 183 L CA 2.063 56.903 54.840 0.001 0.000 0.752 183 L CB -0.679 41.380 42.059 0.001 0.000 0.896 183 L HN 0.353 nan 8.230 nan 0.000 0.433 184 K N 0.256 120.657 120.400 0.001 0.000 2.283 184 K HA -0.194 4.126 4.320 0.000 0.000 0.202 184 K C 1.869 178.470 176.600 0.002 0.000 1.048 184 K CA 1.151 57.439 56.287 0.001 0.000 0.948 184 K CB -0.041 32.460 32.500 0.001 0.000 0.742 184 K HN 0.367 nan 8.250 nan 0.000 0.458 185 N N 0.397 119.098 118.700 0.001 0.000 2.197 185 N HA -0.084 4.656 4.740 0.000 0.000 0.184 185 N C 1.844 177.355 175.510 0.002 0.000 1.030 185 N CA 0.815 53.866 53.050 0.002 0.000 0.851 185 N CB -0.016 38.472 38.487 0.001 0.000 1.003 185 N HN 0.182 nan 8.380 nan 0.000 0.430 186 M N 1.031 120.632 119.600 0.002 0.000 2.159 186 M HA -0.134 4.347 4.480 0.000 0.000 0.263 186 M C 2.425 178.726 176.300 0.002 0.000 1.063 186 M CA 1.652 56.953 55.300 0.002 0.000 1.110 186 M CB -0.236 32.365 32.600 0.002 0.000 1.374 186 M HN 0.270 nan 8.290 nan 0.000 0.411 187 S N 0.226 115.927 115.700 0.002 0.000 2.368 187 S HA -0.196 4.274 4.470 0.000 0.000 0.225 187 S C 1.753 176.355 174.600 0.003 0.000 1.030 187 S CA 1.158 59.360 58.200 0.002 0.000 0.999 187 S CB -0.586 62.616 63.200 0.002 0.000 0.844 187 S HN 0.565 nan 8.310 nan 0.000 0.459 188 Q N 0.967 120.769 119.800 0.003 0.000 2.079 188 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 188 Q C 2.526 178.528 176.000 0.003 0.000 0.974 188 Q CA 1.159 56.963 55.803 0.003 0.000 0.840 188 Q CB -0.230 28.509 28.738 0.003 0.000 0.898 188 Q HN 0.576 nan 8.270 nan 0.000 0.430 189 R N 0.397 120.899 120.500 0.003 0.000 2.152 189 R HA -0.088 4.252 4.340 0.000 0.000 0.232 189 R C 2.144 178.446 176.300 0.004 0.000 1.117 189 R CA 1.049 57.151 56.100 0.003 0.000 0.981 189 R CB -0.233 30.069 30.300 0.002 0.000 0.870 189 R HN 0.275 nan 8.270 nan 0.000 0.451 190 I N -0.452 120.120 120.570 0.004 0.000 2.286 190 I HA -0.139 4.031 4.170 0.000 0.000 0.245 190 I C 2.493 178.613 176.117 0.005 0.000 1.104 190 I CA 1.392 62.695 61.300 0.004 0.000 1.397 190 I CB -0.517 37.485 38.000 0.004 0.000 1.072 190 I HN 0.290 nan 8.210 nan 0.000 0.417 191 G N 0.372 109.175 108.800 0.005 0.000 2.408 191 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 191 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 191 G C 1.698 176.602 174.900 0.006 0.000 1.150 191 G CA 0.782 45.886 45.100 0.005 0.000 0.776 191 G HN 0.490 nan 8.290 nan 0.000 0.542 192 G N 0.648 109.452 108.800 0.006 0.000 2.404 192 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 192 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 192 G C 1.620 176.524 174.900 0.007 0.000 1.174 192 G CA 1.280 46.384 45.100 0.006 0.000 0.780 192 G HN 0.454 nan 8.290 nan 0.000 0.537 193 E N 0.515 120.719 120.200 0.006 0.000 2.110 193 E HA -0.035 4.315 4.350 0.000 0.000 0.193 193 E C 2.502 179.107 176.600 0.009 0.000 0.988 193 E CA 0.734 57.138 56.400 0.007 0.000 0.804 193 E CB -0.461 29.242 29.700 0.006 0.000 0.745 193 E HN 0.448 nan 8.360 nan 0.000 0.458 194 L N 0.195 121.423 121.223 0.009 0.000 2.093 194 L HA -0.129 4.211 4.340 0.000 0.000 0.208 194 L C 2.462 179.340 176.870 0.013 0.000 1.085 194 L CA 1.373 56.220 54.840 0.011 0.000 0.755 194 L CB -0.341 41.724 42.059 0.009 0.000 0.904 194 L HN 0.156 nan 8.230 nan 0.000 0.435 195 E N 0.540 120.747 120.200 0.012 0.000 2.107 195 E HA -0.198 4.153 4.350 0.000 0.000 0.191 195 E C 1.983 178.592 176.600 0.016 0.000 0.982 195 E CA 1.223 57.630 56.400 0.013 0.000 0.809 195 E CB 0.062 29.768 29.700 0.011 0.000 0.756 195 E HN 0.375 nan 8.360 nan 0.000 0.459 196 E N -0.158 120.050 120.200 0.014 0.000 2.106 196 E HA -0.177 4.173 4.350 0.000 0.000 0.192 196 E C 2.105 178.717 176.600 0.019 0.000 0.984 196 E CA 0.928 57.337 56.400 0.015 0.000 0.806 196 E CB -0.012 29.694 29.700 0.010 0.000 0.750 196 E HN 0.404 nan 8.360 nan 0.000 0.458 197 Q N -0.127 119.685 119.800 0.020 0.000 2.187 197 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 197 Q C 2.163 178.183 176.000 0.035 0.000 0.957 197 Q CA 0.800 56.619 55.803 0.027 0.000 0.857 197 Q CB 0.026 28.778 28.738 0.024 0.000 0.929 197 Q HN 0.186 nan 8.270 nan 0.000 0.453 198 A N 0.395 123.232 122.820 0.028 0.000 1.883 198 A HA -0.169 4.151 4.320 0.000 0.000 0.217 198 A C 2.290 179.897 177.584 0.038 0.000 1.186 198 A CA 1.418 53.472 52.037 0.029 0.000 0.624 198 A CB -0.797 18.216 19.000 0.022 0.000 0.822 198 A HN 0.214 nan 8.150 nan 0.000 0.444 199 V N -0.367 119.569 119.914 0.038 0.000 2.261 199 V HA -0.310 3.810 4.120 0.000 0.000 0.246 199 V C 2.584 178.714 176.094 0.060 0.000 1.047 199 V CA 2.307 64.635 62.300 0.047 0.000 1.015 199 V CB -0.561 31.284 31.823 0.037 0.000 0.642 199 V HN 0.695 nan 8.190 nan 0.000 0.446 200 M N -0.879 118.752 119.600 0.052 0.000 2.202 200 M HA -0.201 4.279 4.480 0.000 0.000 0.262 200 M C 1.916 178.278 176.300 0.104 0.000 1.063 200 M CA 1.868 57.203 55.300 0.059 0.000 1.097 200 M CB -0.117 32.503 32.600 0.034 0.000 1.382 200 M HN 0.300 nan 8.290 nan 0.000 0.413 201 L N -1.061 120.222 121.223 0.099 0.000 2.270 201 L HA -0.107 4.233 4.340 0.000 0.000 0.210 201 L C 2.331 179.249 176.870 0.079 0.000 1.104 201 L CA 0.827 55.742 54.840 0.126 0.000 0.804 201 L CB -0.598 41.506 42.059 0.075 0.000 0.937 201 L HN 0.352 nan 8.230 nan 0.000 0.450 202 E N 0.311 120.545 120.200 0.057 0.000 2.152 202 E HA -0.194 4.156 4.350 0.000 0.000 0.192 202 E C 1.318 177.962 176.600 0.075 0.000 0.983 202 E CA 0.894 57.303 56.400 0.015 0.000 0.818 202 E CB 0.268 30.009 29.700 0.069 0.000 0.758 202 E HN 0.415 nan 8.360 nan 0.000 0.467 203 D N 0.262 120.751 120.400 0.150 0.000 2.097 203 D HA -0.152 4.489 4.640 0.000 0.000 0.197 203 D C 1.632 178.065 176.300 0.222 0.000 0.984 203 D CA 0.752 54.867 54.000 0.192 0.000 0.826 203 D CB -0.546 40.333 40.800 0.132 0.000 0.973 203 D HN 0.235 nan 8.370 nan 0.000 0.460 204 F N 0.880 120.835 119.950 0.008 0.000 2.126 204 F HA -0.280 4.247 4.527 0.000 0.000 0.299 204 F C 2.554 178.332 175.800 -0.037 0.000 1.096 204 F CA 1.109 59.105 58.000 -0.007 0.000 1.255 204 F CB 0.147 39.139 39.000 -0.013 0.000 0.997 204 F HN -0.078 nan 8.300 nan 0.000 0.479 205 S N -0.317 115.355 115.700 -0.047 0.000 2.370 205 S HA -0.252 4.218 4.470 0.000 0.000 0.226 205 S C 1.915 176.385 174.600 -0.218 0.000 1.033 205 S CA 1.488 59.536 58.200 -0.253 0.000 1.011 205 S CB -0.641 62.362 63.200 -0.329 0.000 0.852 205 S HN 0.502 nan 8.310 nan 0.000 0.457 206 H N 1.047 120.137 119.070 0.034 0.000 2.423 206 H HA 0.063 4.619 4.556 0.000 0.000 0.297 206 H C 2.186 177.542 175.328 0.047 0.000 1.075 206 H CA 1.559 57.626 56.048 0.032 0.000 1.342 206 H CB -0.310 29.473 29.762 0.034 0.000 1.395 206 H HN 0.664 nan 8.280 nan 0.000 0.530 207 E N 0.504 120.817 120.200 0.189 0.000 2.106 207 E HA -0.087 4.263 4.350 0.000 0.000 0.192 207 E C 2.391 179.064 176.600 0.122 0.000 0.984 207 E CA 0.300 56.798 56.400 0.163 0.000 0.806 207 E CB 0.016 29.839 29.700 0.206 0.000 0.750 207 E HN 0.293 nan 8.360 nan 0.000 0.458 208 L N 1.145 122.417 121.223 0.082 0.000 1.989 208 L HA -0.238 4.102 4.340 0.000 0.000 0.211 208 L C 2.459 179.330 176.870 0.000 0.000 1.071 208 L CA 1.455 56.295 54.840 -0.000 0.000 0.749 208 L CB -0.315 41.647 42.059 -0.162 0.000 0.890 208 L HN 0.163 nan 8.230 nan 0.000 0.431 209 E N -0.900 119.299 120.200 -0.002 0.000 2.130 209 E HA -0.255 4.095 4.350 0.000 0.000 0.196 209 E C 2.296 178.918 176.600 0.037 0.000 0.998 209 E CA 1.524 57.934 56.400 0.017 0.000 0.806 209 E CB -0.045 29.683 29.700 0.046 0.000 0.738 209 E HN 0.329 nan 8.360 nan 0.000 0.459 210 S N -0.298 115.437 115.700 0.057 0.000 2.338 210 S HA -0.152 4.318 4.470 0.000 0.000 0.218 210 S C 2.084 176.706 174.600 0.038 0.000 1.032 210 S CA 1.803 60.033 58.200 0.050 0.000 0.999 210 S CB -0.363 62.874 63.200 0.062 0.000 0.905 210 S HN 0.227 nan 8.310 nan 0.000 0.439 211 T N 2.364 116.944 114.554 0.043 0.000 2.737 211 T HA -0.130 4.220 4.350 0.000 0.000 0.269 211 T C 1.994 176.708 174.700 0.023 0.000 1.040 211 T CA 1.401 63.523 62.100 0.036 0.000 1.142 211 T CB -0.416 68.480 68.868 0.048 0.000 0.861 211 T HN 0.334 nan 8.240 nan 0.000 0.456 212 Q N 0.807 120.617 119.800 0.016 0.000 2.061 212 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 212 Q C 2.772 178.777 176.000 0.009 0.000 0.984 212 Q CA 1.434 57.241 55.803 0.007 0.000 0.846 212 Q CB -0.611 28.125 28.738 -0.002 0.000 0.902 212 Q HN 0.495 nan 8.270 nan 0.000 0.421 213 S N 0.532 116.240 115.700 0.013 0.000 2.359 213 S HA -0.155 4.315 4.470 0.000 0.000 0.224 213 S C 1.877 176.483 174.600 0.010 0.000 1.035 213 S CA 1.171 59.378 58.200 0.011 0.000 1.018 213 S CB -0.199 63.010 63.200 0.015 0.000 0.876 213 S HN 0.359 nan 8.310 nan 0.000 0.448 214 R N 0.590 121.098 120.500 0.014 0.000 2.091 214 R HA -0.019 4.321 4.340 0.000 0.000 0.238 214 R C 2.360 178.666 176.300 0.010 0.000 1.136 214 R CA 1.046 57.153 56.100 0.012 0.000 0.959 214 R CB -0.592 29.718 30.300 0.017 0.000 0.856 214 R HN 0.360 nan 8.270 nan 0.000 0.437 215 L N 0.978 122.207 121.223 0.010 0.000 2.046 215 L HA -0.207 4.133 4.340 0.000 0.000 0.208 215 L C 1.476 178.348 176.870 0.004 0.000 1.077 215 L CA 1.491 56.336 54.840 0.008 0.000 0.747 215 L CB -0.323 41.740 42.059 0.008 0.000 0.896 215 L HN 0.192 nan 8.230 nan 0.000 0.432 216 D N -0.321 120.081 120.400 0.003 0.000 2.144 216 D HA -0.182 4.459 4.640 0.000 0.000 0.199 216 D C 1.799 178.098 176.300 -0.002 0.000 0.984 216 D CA 1.308 55.307 54.000 -0.001 0.000 0.834 216 D CB -0.297 40.502 40.800 -0.001 0.000 0.955 216 D HN 0.486 nan 8.370 nan 0.000 0.465 217 N N -0.226 118.474 118.700 -0.000 0.000 2.250 217 N HA -0.064 4.677 4.740 0.000 0.000 0.181 217 N C 1.839 177.348 175.510 -0.002 0.000 1.017 217 N CA 0.191 53.239 53.050 -0.002 0.000 0.866 217 N CB 0.386 38.873 38.487 0.000 0.000 0.985 217 N HN -0.070 nan 8.380 nan 0.000 0.429 218 V N 1.431 121.346 119.914 0.001 0.000 2.427 218 V HA -0.154 3.966 4.120 0.000 0.000 0.248 218 V C 2.087 178.182 176.094 0.001 0.000 1.051 218 V CA 1.416 63.718 62.300 0.003 0.000 1.048 218 V CB -0.256 31.570 31.823 0.006 0.000 0.666 218 V HN 0.364 nan 8.190 nan 0.000 0.456 219 M N -1.163 118.437 119.600 0.000 0.000 2.254 219 M HA -0.115 4.365 4.480 0.000 0.000 0.265 219 M C 2.196 178.491 176.300 -0.007 0.000 1.066 219 M CA 1.488 56.788 55.300 -0.001 0.000 1.123 219 M CB -0.320 32.280 32.600 -0.000 0.000 1.388 219 M HN 0.230 nan 8.290 nan 0.000 0.425 220 K N 0.388 120.780 120.400 -0.012 0.000 2.057 220 K HA -0.120 4.200 4.320 0.000 0.000 0.206 220 K C 1.979 178.566 176.600 -0.023 0.000 1.050 220 K CA 1.113 57.386 56.287 -0.024 0.000 0.935 220 K CB -0.074 32.413 32.500 -0.023 0.000 0.715 220 K HN 0.222 nan 8.250 nan 0.000 0.439 221 K N 1.144 121.537 120.400 -0.012 0.000 2.063 221 K HA -0.137 4.183 4.320 0.000 0.000 0.208 221 K C 2.134 178.733 176.600 -0.002 0.000 1.048 221 K CA 1.038 57.321 56.287 -0.007 0.000 0.928 221 K CB -0.113 32.387 32.500 -0.001 0.000 0.713 221 K HN 0.115 nan 8.250 nan 0.000 0.442 222 L N 0.169 121.393 121.223 0.002 0.000 1.976 222 L HA -0.208 4.132 4.340 0.000 0.000 0.209 222 L C 2.355 179.237 176.870 0.020 0.000 1.071 222 L CA 1.529 56.376 54.840 0.012 0.000 0.746 222 L CB -0.475 41.592 42.059 0.012 0.000 0.890 222 L HN 0.221 nan 8.230 nan 0.000 0.432 223 A N -0.155 122.668 122.820 0.005 0.000 1.948 223 A HA -0.325 3.996 4.320 0.000 0.000 0.220 223 A C 2.322 179.889 177.584 -0.029 0.000 1.177 223 A CA 2.325 54.360 52.037 -0.003 0.000 0.636 223 A CB -0.604 18.363 19.000 -0.056 0.000 0.815 223 A HN 0.522 nan 8.150 nan 0.000 0.449 224 K N -0.417 119.956 120.400 -0.044 0.000 2.025 224 K HA -0.080 4.240 4.320 0.000 0.000 0.207 224 K C 1.773 178.397 176.600 0.039 0.000 1.049 224 K CA 1.627 57.891 56.287 -0.038 0.000 0.933 224 K CB -0.291 32.190 32.500 -0.031 0.000 0.714 224 K HN 0.211 nan 8.250 nan 0.000 0.438 225 V N 1.001 120.939 119.914 0.039 0.000 2.343 225 V HA -0.219 3.901 4.120 0.000 0.000 0.247 225 V C 2.386 178.526 176.094 0.077 0.000 1.051 225 V CA 2.055 64.384 62.300 0.048 0.000 1.036 225 V CB -0.516 31.326 31.823 0.032 0.000 0.654 225 V HN 0.502 nan 8.190 nan 0.000 0.451 226 S N -1.149 114.613 115.700 0.103 0.000 2.440 226 S HA -0.246 4.224 4.470 0.000 0.000 0.238 226 S C 1.840 176.529 174.600 0.148 0.000 1.010 226 S CA 1.875 60.148 58.200 0.122 0.000 0.972 226 S CB -0.265 63.024 63.200 0.149 0.000 0.774 226 S HN 0.783 nan 8.310 nan 0.000 0.501 227 H N 0.086 119.157 119.070 0.001 0.000 2.388 227 H HA 0.337 4.893 4.556 0.000 0.000 0.304 227 H C 2.114 177.442 175.328 0.001 0.000 1.049 227 H CA 1.176 57.225 56.048 0.001 0.000 1.371 227 H CB -0.319 29.444 29.762 0.001 0.000 1.436 227 H HN 0.263 nan 8.280 nan 0.000 0.544 228 M N 0.768 120.450 119.600 0.136 0.000 2.331 228 M HA -0.169 4.311 4.480 0.000 0.000 0.260 228 M C 1.404 177.727 176.300 0.039 0.000 1.072 228 M CA 2.016 57.358 55.300 0.069 0.000 1.065 228 M CB -0.609 32.021 32.600 0.050 0.000 1.392 228 M HN 0.525 nan 8.290 nan 0.000 0.427 229 T N -5.247 109.326 114.554 0.031 0.000 3.311 229 T HA 0.055 4.405 4.350 0.000 0.000 0.239 229 T C 1.237 175.932 174.700 -0.008 0.000 0.976 229 T CA 0.286 62.392 62.100 0.011 0.000 1.283 229 T CB -0.216 68.658 68.868 0.011 0.000 1.113 229 T HN 0.164 nan 8.240 nan 0.000 0.392 230 S N 2.059 117.746 115.700 -0.021 0.000 3.544 230 S HA 0.241 4.711 4.470 0.000 0.000 0.227 230 S C -0.118 174.430 174.600 -0.086 0.000 1.387 230 S CA 0.003 58.175 58.200 -0.047 0.000 1.182 230 S CB -1.340 61.831 63.200 -0.050 0.000 1.243 230 S HN 0.599 nan 8.310 nan 0.000 0.467 231 D N -0.139 120.224 120.400 -0.063 0.000 2.902 231 D HA 0.170 4.810 4.640 0.000 0.000 0.331 231 D C -0.055 176.230 176.300 -0.026 0.000 1.519 231 D CA -0.246 53.710 54.000 -0.073 0.000 0.925 231 D CB 0.302 41.023 40.800 -0.132 0.000 1.620 231 D HN 0.376 nan 8.370 nan 0.000 0.390 232 R N 0.000 120.490 120.500 -0.016 0.000 2.786 232 R HA 0.000 4.340 4.340 0.000 0.000 0.208 232 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 232 R CB 0.000 30.303 30.300 0.004 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535