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 2nye_1_A DATA FIRST_RESID 181 DATA SEQUENCE THFLKIPIGD LNIITQDNXK SCQXTTPVID VIQXLTQGRV SSVPIIDENG DATA SEQUENCE YLINVYEAYD VLGLIKXXXX NDLSLSVGEA LXRRSXXXXX XYTCTKNDKL DATA SEQUENCE STIXDNIRKA RVHRFFVVDD VGRLVGVLTL SDILKYILLG SN 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.690 174.700 -0.017 0.000 1.109 181 T CA 0.000 62.141 62.100 0.069 0.000 1.349 181 T CB 0.000 68.899 68.868 0.051 0.000 0.612 182 H N 0.479 119.576 119.070 0.046 0.000 2.525 182 H HA 0.123 4.679 4.556 0.000 0.000 0.275 182 H C 1.801 177.143 175.328 0.023 0.000 0.984 182 H CA 1.387 57.446 56.048 0.019 0.000 1.264 182 H CB -0.088 29.714 29.762 0.068 0.000 1.432 182 H HN 0.602 nan 8.280 nan 0.000 0.549 183 F N 0.284 120.243 119.950 0.015 0.000 2.451 183 F HA 0.007 4.534 4.527 0.000 0.000 0.299 183 F C 1.817 177.583 175.800 -0.056 0.000 1.101 183 F CA 0.324 58.327 58.000 0.004 0.000 1.436 183 F CB -1.001 38.099 39.000 0.166 0.000 1.074 183 F HN -0.004 nan 8.300 nan 0.000 0.553 184 L N 0.501 121.204 121.223 -0.866 0.000 2.275 184 L HA -0.073 4.267 4.340 0.000 0.000 0.215 184 L C 1.967 178.630 176.870 -0.345 0.000 1.119 184 L CA 1.266 55.717 54.840 -0.649 0.000 0.790 184 L CB -0.580 41.105 42.059 -0.623 0.000 0.919 184 L HN 0.156 nan 8.230 nan 0.000 0.443 185 K N -0.401 119.799 120.400 -0.333 0.000 2.404 185 K HA 0.175 4.495 4.320 0.000 0.000 0.194 185 K C 0.217 176.682 176.600 -0.223 0.000 1.023 185 K CA -0.065 56.069 56.287 -0.256 0.000 1.094 185 K CB 0.523 32.870 32.500 -0.256 0.000 0.841 185 K HN 0.075 nan 8.250 nan 0.000 0.523 186 I N 2.961 123.401 120.570 -0.217 0.000 2.474 186 I HA 0.142 4.312 4.170 0.000 0.000 0.287 186 I C -2.346 173.710 176.117 -0.102 0.000 1.048 186 I CA -3.179 58.041 61.300 -0.134 0.000 1.383 186 I CB 0.196 38.155 38.000 -0.067 0.000 1.412 186 I HN -0.255 nan 8.210 nan 0.000 0.531 187 P HA 0.122 nan 4.420 nan 0.000 0.267 187 P C 1.290 178.544 177.300 -0.077 0.000 1.205 187 P CA -0.122 62.937 63.100 -0.069 0.000 0.765 187 P CB 0.482 32.157 31.700 -0.043 0.000 0.828 188 I N 0.732 121.245 120.570 -0.096 0.000 2.423 188 I HA -0.146 4.024 4.170 0.000 0.000 0.254 188 I C 1.854 177.922 176.117 -0.081 0.000 1.151 188 I CA 1.726 62.957 61.300 -0.116 0.000 1.421 188 I CB -1.198 36.726 38.000 -0.127 0.000 1.079 188 I HN 0.324 nan 8.210 nan 0.000 0.431 189 G N 0.924 109.694 108.800 -0.050 0.000 2.535 189 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 189 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 189 G C 0.896 175.782 174.900 -0.022 0.000 1.122 189 G CA 0.804 45.887 45.100 -0.029 0.000 0.769 189 G HN 0.465 nan 8.290 nan 0.000 0.549 190 D N -0.436 119.948 120.400 -0.027 0.000 2.433 190 D HA 0.151 4.792 4.640 0.000 0.000 0.211 190 D C 1.925 178.222 176.300 -0.005 0.000 1.114 190 D CA -0.148 53.848 54.000 -0.007 0.000 0.837 190 D CB 0.523 41.325 40.800 0.004 0.000 0.984 190 D HN 0.288 nan 8.370 nan 0.000 0.505 191 L N 0.173 121.368 121.223 -0.047 0.000 2.592 191 L HA 0.115 4.455 4.340 0.000 0.000 0.227 191 L C 0.326 177.176 176.870 -0.032 0.000 1.127 191 L CA -0.130 54.666 54.840 -0.073 0.000 0.884 191 L CB -0.341 41.551 42.059 -0.279 0.000 1.065 191 L HN -0.091 nan 8.230 nan 0.000 0.457 192 N N 0.935 119.626 118.700 -0.014 0.000 2.727 192 N HA -0.226 4.514 4.740 0.000 0.000 0.249 192 N C 0.331 175.843 175.510 0.004 0.000 1.048 192 N CA 0.956 54.012 53.050 0.010 0.000 0.714 192 N CB -0.702 37.812 38.487 0.043 0.000 0.959 192 N HN 0.487 nan 8.380 nan 0.000 0.544 193 I N -3.505 117.038 120.570 -0.045 0.000 4.471 193 I HA 0.395 4.565 4.170 0.000 0.000 0.326 193 I C 0.738 176.829 176.117 -0.042 0.000 1.300 193 I CA -0.137 61.132 61.300 -0.053 0.000 1.237 193 I CB -0.077 37.835 38.000 -0.147 0.000 1.195 193 I HN 0.044 nan 8.210 nan 0.000 0.427 194 I N 3.200 123.746 120.570 -0.040 0.000 2.634 194 I HA 0.260 4.430 4.170 0.000 0.000 0.284 194 I C 0.550 176.664 176.117 -0.006 0.000 1.124 194 I CA 0.146 61.432 61.300 -0.024 0.000 1.417 194 I CB 0.801 38.791 38.000 -0.016 0.000 1.396 194 I HN 0.376 nan 8.210 nan 0.000 0.571 195 T N 1.704 116.259 114.554 0.001 0.000 2.926 195 T HA 0.446 4.796 4.350 0.000 0.000 0.289 195 T C -0.153 174.560 174.700 0.022 0.000 1.054 195 T CA -0.760 61.346 62.100 0.010 0.000 1.015 195 T CB 2.068 70.941 68.868 0.009 0.000 1.167 195 T HN 0.619 nan 8.240 nan 0.000 0.526 196 Q N -0.288 119.527 119.800 0.025 0.000 2.093 196 Q HA 0.173 4.513 4.340 0.000 0.000 0.217 196 Q C -0.099 175.921 176.000 0.034 0.000 0.785 196 Q CA -0.474 55.349 55.803 0.034 0.000 1.038 196 Q CB 0.678 29.432 28.738 0.027 0.000 1.190 196 Q HN 0.630 nan 8.270 nan 0.000 0.468 197 D N 1.387 121.804 120.400 0.030 0.000 1.825 197 D HA -0.099 4.541 4.640 0.000 0.000 0.312 197 D C 0.500 176.822 176.300 0.037 0.000 1.066 197 D CA 0.261 54.278 54.000 0.028 0.000 0.826 197 D CB -0.329 40.484 40.800 0.022 0.000 1.144 197 D HN 0.139 nan 8.370 nan 0.000 0.392 201 S N -0.242 115.458 115.700 0.001 0.000 2.739 201 S HA 0.855 5.325 4.470 0.000 0.000 0.306 201 S C 0.042 174.624 174.600 -0.030 0.000 1.115 201 S CA -0.677 57.505 58.200 -0.031 0.000 0.985 201 S CB 1.357 64.525 63.200 -0.053 0.000 1.133 201 S HN 0.903 nan 8.310 nan 0.000 0.541 202 C N -0.683 118.589 119.300 -0.047 0.000 3.307 202 C HA 0.864 5.324 4.460 0.000 0.000 0.350 202 C C -0.976 173.981 174.990 -0.054 0.000 1.549 202 C CA -0.593 58.398 59.018 -0.046 0.000 1.396 202 C CB 0.476 28.186 27.740 -0.048 0.000 1.970 202 C HN 1.020 nan 8.230 nan 0.000 0.441 206 T N 5.178 119.686 114.554 -0.078 0.000 2.817 206 T HA 0.378 4.728 4.350 0.000 0.000 0.295 206 T C -2.655 171.985 174.700 -0.101 0.000 0.958 206 T CA -0.338 61.715 62.100 -0.079 0.000 1.157 206 T CB 0.640 69.459 68.868 -0.081 0.000 0.898 206 T HN 0.140 nan 8.240 nan 0.000 0.536 207 P HA 0.100 nan 4.420 nan 0.000 0.268 207 P C 1.066 178.312 177.300 -0.089 0.000 1.204 207 P CA -0.276 62.779 63.100 -0.076 0.000 0.768 207 P CB 0.532 32.204 31.700 -0.046 0.000 0.842 208 V N 4.507 124.355 119.914 -0.111 0.000 2.380 208 V HA -0.249 3.871 4.120 0.000 0.000 0.251 208 V C 2.125 178.205 176.094 -0.023 0.000 1.063 208 V CA 1.641 63.879 62.300 -0.102 0.000 1.055 208 V CB -1.021 30.762 31.823 -0.067 0.000 0.657 208 V HN 0.648 nan 8.190 nan 0.000 0.455 209 I N 0.603 121.164 120.570 -0.016 0.000 2.335 209 I HA -0.235 3.935 4.170 0.000 0.000 0.251 209 I C 1.938 178.054 176.117 -0.002 0.000 1.129 209 I CA 1.976 63.275 61.300 -0.001 0.000 1.402 209 I CB -0.812 37.186 38.000 -0.004 0.000 1.069 209 I HN 0.392 nan 8.210 nan 0.000 0.424 210 D N -0.446 119.945 120.400 -0.015 0.000 2.194 210 D HA -0.079 4.561 4.640 0.000 0.000 0.204 210 D C 2.300 178.598 176.300 -0.005 0.000 0.964 210 D CA 0.634 54.627 54.000 -0.012 0.000 0.846 210 D CB 0.092 40.879 40.800 -0.022 0.000 0.962 210 D HN 0.143 nan 8.370 nan 0.000 0.490 211 V N 0.865 120.775 119.914 -0.007 0.000 2.427 211 V HA -0.182 3.938 4.120 0.000 0.000 0.248 211 V C 2.278 178.401 176.094 0.047 0.000 1.051 211 V CA 1.067 63.380 62.300 0.020 0.000 1.048 211 V CB -0.358 31.479 31.823 0.023 0.000 0.666 211 V HN 0.247 nan 8.190 nan 0.000 0.456 212 I N -0.535 120.063 120.570 0.047 0.000 2.264 212 I HA -0.215 3.955 4.170 0.000 0.000 0.248 212 I C 1.782 177.913 176.117 0.022 0.000 1.111 212 I CA 0.968 62.292 61.300 0.041 0.000 1.382 212 I CB -0.207 37.815 38.000 0.036 0.000 1.060 212 I HN 0.417 nan 8.210 nan 0.000 0.418 216 T N -2.026 112.529 114.554 0.002 0.000 2.770 216 T HA -0.135 4.215 4.350 0.000 0.000 0.263 216 T C 1.536 176.239 174.700 0.005 0.000 1.039 216 T CA 1.567 63.667 62.100 -0.000 0.000 1.142 216 T CB -0.215 68.654 68.868 0.001 0.000 0.868 216 T HN 0.291 nan 8.240 nan 0.000 0.435 217 Q N 0.899 120.704 119.800 0.008 0.000 2.119 217 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 217 Q C 2.617 178.624 176.000 0.013 0.000 0.972 217 Q CA 1.293 57.102 55.803 0.010 0.000 0.847 217 Q CB -0.438 28.306 28.738 0.010 0.000 0.903 217 Q HN 0.715 nan 8.270 nan 0.000 0.433 218 G N 0.122 108.932 108.800 0.016 0.000 2.920 218 G HA2 -0.095 3.865 3.960 0.000 0.000 0.208 218 G HA3 -0.095 3.865 3.960 0.000 0.000 0.208 218 G C 0.058 174.970 174.900 0.019 0.000 1.159 218 G CA -0.353 44.760 45.100 0.022 0.000 0.784 218 G HN 0.247 nan 8.290 nan 0.000 0.535 219 R N -1.386 119.121 120.500 0.012 0.000 3.416 219 R HA -0.163 4.177 4.340 0.000 0.000 0.263 219 R C -0.140 176.165 176.300 0.008 0.000 1.053 219 R CA 0.658 56.763 56.100 0.008 0.000 0.705 219 R CB -2.744 27.564 30.300 0.013 0.000 1.124 219 R HN 0.514 nan 8.270 nan 0.000 0.444 220 V N -4.633 115.283 119.914 0.003 0.000 3.046 220 V HA 0.625 4.745 4.120 0.000 0.000 0.316 220 V C 0.781 176.848 176.094 -0.044 0.000 1.104 220 V CA -0.699 61.601 62.300 -0.000 0.000 1.006 220 V CB 2.461 34.306 31.823 0.036 0.000 1.058 220 V HN 0.067 nan 8.190 nan 0.000 0.440 221 S N 0.851 116.499 115.700 -0.087 0.000 2.539 221 S HA 0.391 4.861 4.470 0.000 0.000 0.221 221 S C 0.421 174.932 174.600 -0.148 0.000 0.987 221 S CA 0.372 58.460 58.200 -0.186 0.000 0.929 221 S CB -0.201 62.792 63.200 -0.346 0.000 0.832 221 S HN 1.300 nan 8.310 nan 0.000 0.492 222 S N 0.556 116.248 115.700 -0.012 0.000 2.547 222 S HA 0.689 5.159 4.470 0.000 0.000 0.270 222 S C -1.092 173.625 174.600 0.194 0.000 1.150 222 S CA -0.942 57.304 58.200 0.077 0.000 0.850 222 S CB 1.566 64.848 63.200 0.137 0.000 1.118 222 S HN 0.300 nan 8.310 nan 0.000 0.461 223 V N -1.334 118.672 119.914 0.154 0.000 2.656 223 V HA 0.844 4.964 4.120 0.000 0.000 0.307 223 V C -2.948 173.076 176.094 -0.116 0.000 1.051 223 V CA -2.536 59.817 62.300 0.089 0.000 0.893 223 V CB 1.654 33.517 31.823 0.067 0.000 0.999 223 V HN 0.848 nan 8.190 nan 0.000 0.426 224 P HA 0.375 nan 4.420 nan 0.000 0.281 224 P C -0.742 176.380 177.300 -0.297 0.000 1.252 224 P CA -0.079 62.593 63.100 -0.714 0.000 0.778 224 P CB 1.222 32.276 31.700 -1.077 0.000 0.895 225 I N 5.453 125.892 120.570 -0.218 0.000 2.297 225 I HA 0.324 4.494 4.170 0.000 0.000 0.291 225 I C 0.958 177.019 176.117 -0.093 0.000 1.033 225 I CA -0.632 60.600 61.300 -0.113 0.000 1.253 225 I CB 0.364 38.323 38.000 -0.068 0.000 1.396 225 I HN 0.371 nan 8.210 nan 0.000 0.476 226 I N 3.312 123.842 120.570 -0.067 0.000 3.023 226 I HA 0.721 4.891 4.170 0.000 0.000 0.312 226 I C -0.553 175.564 176.117 -0.001 0.000 1.056 226 I CA -0.852 60.431 61.300 -0.027 0.000 1.033 226 I CB 2.168 40.148 38.000 -0.034 0.000 1.233 226 I HN 0.406 nan 8.210 nan 0.000 0.462 227 D N 0.668 121.093 120.400 0.041 0.000 2.569 227 D HA 0.150 4.790 4.640 0.000 0.000 0.266 227 D C 0.731 177.058 176.300 0.045 0.000 1.164 227 D CA -0.533 53.496 54.000 0.048 0.000 1.071 227 D CB 0.693 41.543 40.800 0.084 0.000 1.183 227 D HN 0.814 nan 8.370 nan 0.000 0.613 228 E N -0.754 119.472 120.200 0.043 0.000 2.219 228 E HA -0.279 4.071 4.350 0.000 0.000 0.198 228 E C 0.374 176.994 176.600 0.035 0.000 0.998 228 E CA 1.378 57.797 56.400 0.031 0.000 0.818 228 E CB -0.175 29.542 29.700 0.029 0.000 0.741 228 E HN 0.444 nan 8.360 nan 0.000 0.477 229 N N -1.306 117.439 118.700 0.075 0.000 2.235 229 N HA 0.188 4.928 4.740 0.000 0.000 0.209 229 N C 0.361 175.802 175.510 -0.115 0.000 1.122 229 N CA 0.537 53.604 53.050 0.029 0.000 0.845 229 N CB 1.470 40.044 38.487 0.144 0.000 1.004 229 N HN 0.282 nan 8.380 nan 0.000 0.499 230 G N -0.454 108.305 108.800 -0.067 0.000 2.175 230 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 230 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 230 G C -0.309 174.505 174.900 -0.142 0.000 0.982 230 G CA -0.333 44.691 45.100 -0.126 0.000 0.641 230 G HN 0.331 nan 8.290 nan 0.000 0.527 231 Y N -0.361 119.932 120.300 -0.013 0.000 2.411 231 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 231 Y C 0.850 176.734 175.900 -0.026 0.000 1.186 231 Y CA -0.599 57.493 58.100 -0.012 0.000 1.381 231 Y CB 0.845 39.298 38.460 -0.011 0.000 1.273 231 Y HN 0.198 nan 8.280 nan 0.000 0.546 232 L N 5.042 126.341 121.223 0.127 0.000 2.315 232 L HA 0.145 4.485 4.340 0.000 0.000 0.283 232 L C 0.212 177.108 176.870 0.044 0.000 1.089 232 L CA 0.323 55.185 54.840 0.037 0.000 0.833 232 L CB -0.002 42.069 42.059 0.020 0.000 1.170 232 L HN 0.637 nan 8.230 nan 0.000 0.442 233 I N 3.655 124.229 120.570 0.006 0.000 2.512 233 I HA 0.187 4.357 4.170 0.000 0.000 0.247 233 I C 0.961 177.066 176.117 -0.019 0.000 1.094 233 I CA 0.542 61.840 61.300 -0.003 0.000 1.427 233 I CB -0.944 37.050 38.000 -0.011 0.000 1.149 233 I HN 0.791 nan 8.210 nan 0.000 0.438 234 N N -1.577 117.100 118.700 -0.039 0.000 3.449 234 N HA 0.480 5.220 4.740 0.000 0.000 0.312 234 N C -1.749 173.725 175.510 -0.061 0.000 1.557 234 N CA -0.476 52.556 53.050 -0.030 0.000 0.864 234 N CB 1.990 40.476 38.487 -0.003 0.000 1.799 234 N HN -0.257 nan 8.380 nan 0.000 0.554 235 V N 1.278 121.188 119.914 -0.008 0.000 2.808 235 V HA 0.411 4.531 4.120 0.000 0.000 0.308 235 V C -1.622 174.538 176.094 0.109 0.000 1.099 235 V CA -0.554 61.745 62.300 -0.002 0.000 0.920 235 V CB 1.549 33.403 31.823 0.051 0.000 1.014 235 V HN 0.624 nan 8.190 nan 0.000 0.425 236 Y N 3.166 123.448 120.300 -0.030 0.000 2.341 236 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 236 Y C 0.317 176.219 175.900 0.004 0.000 1.014 236 Y CA -0.490 57.604 58.100 -0.009 0.000 1.111 236 Y CB 1.483 39.929 38.460 -0.023 0.000 1.194 236 Y HN 0.718 nan 8.280 nan 0.000 0.462 237 E N 2.939 122.883 120.200 -0.426 0.000 2.232 237 E HA 0.551 4.901 4.350 0.000 0.000 0.264 237 E C 0.132 176.490 176.600 -0.405 0.000 0.973 237 E CA -0.400 55.816 56.400 -0.306 0.000 0.849 237 E CB 1.661 31.257 29.700 -0.175 0.000 1.198 237 E HN 0.763 nan 8.360 nan 0.000 0.407 238 A N 0.899 123.501 122.820 -0.362 0.000 1.972 238 A HA -0.173 4.147 4.320 0.000 0.000 0.219 238 A C 1.638 179.065 177.584 -0.262 0.000 1.169 238 A CA 1.307 53.160 52.037 -0.308 0.000 0.635 238 A CB -0.823 17.962 19.000 -0.357 0.000 0.810 238 A HN 0.719 nan 8.150 nan 0.000 0.446 239 Y N 0.260 120.474 120.300 -0.145 0.000 2.274 239 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 239 Y C 2.215 178.024 175.900 -0.151 0.000 1.145 239 Y CA 0.751 58.779 58.100 -0.120 0.000 1.203 239 Y CB -0.126 38.274 38.460 -0.100 0.000 0.984 239 Y HN 0.310 nan 8.280 nan 0.000 0.533 240 D N -0.244 120.065 120.400 -0.151 0.000 2.117 240 D HA -0.146 4.494 4.640 0.000 0.000 0.198 240 D C 2.299 178.531 176.300 -0.112 0.000 0.982 240 D CA 1.224 55.073 54.000 -0.251 0.000 0.828 240 D CB -0.294 40.024 40.800 -0.803 0.000 0.967 240 D HN 0.166 nan 8.370 nan 0.000 0.464 241 V N 1.280 121.127 119.914 -0.112 0.000 2.287 241 V HA -0.240 3.880 4.120 0.000 0.000 0.248 241 V C 2.515 178.630 176.094 0.036 0.000 1.053 241 V CA 1.133 63.457 62.300 0.039 0.000 1.027 241 V CB -0.417 31.431 31.823 0.041 0.000 0.646 241 V HN 0.127 nan 8.190 nan 0.000 0.447 242 L N 1.081 122.319 121.223 0.024 0.000 2.187 242 L HA -0.085 4.255 4.340 0.000 0.000 0.213 242 L C 2.460 179.353 176.870 0.037 0.000 1.100 242 L CA 2.172 57.035 54.840 0.040 0.000 0.765 242 L CB -1.555 40.544 42.059 0.066 0.000 0.904 242 L HN 0.371 nan 8.230 nan 0.000 0.437 243 G N -1.207 107.614 108.800 0.034 0.000 2.394 243 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 243 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 243 G C 1.544 176.467 174.900 0.038 0.000 1.165 243 G CA 0.380 45.499 45.100 0.031 0.000 0.784 243 G HN 0.277 nan 8.290 nan 0.000 0.535 244 L N 0.768 122.023 121.223 0.054 0.000 2.127 244 L HA 0.050 4.390 4.340 0.000 0.000 0.211 244 L C 1.832 178.726 176.870 0.040 0.000 1.089 244 L CA 0.973 55.847 54.840 0.056 0.000 0.757 244 L CB -0.275 41.832 42.059 0.080 0.000 0.899 244 L HN 0.196 nan 8.230 nan 0.000 0.434 245 I N -0.133 120.459 120.570 0.036 0.000 3.585 245 I HA 0.054 4.224 4.170 0.000 0.000 0.325 245 I C 0.231 176.361 176.117 0.023 0.000 1.370 245 I CA -0.354 60.962 61.300 0.028 0.000 1.298 245 I CB -0.987 37.029 38.000 0.027 0.000 1.387 245 I HN 0.201 nan 8.210 nan 0.000 0.466 252 D N 0.483 120.888 120.400 0.008 0.000 4.419 252 D HA -0.107 4.533 4.640 0.000 0.000 0.222 252 D C -0.570 175.733 176.300 0.005 0.000 1.438 252 D CA 0.180 54.183 54.000 0.005 0.000 1.016 252 D CB -0.847 39.954 40.800 0.002 0.000 0.451 252 D HN 0.317 nan 8.370 nan 0.000 0.205 253 L N 2.857 124.083 121.223 0.006 0.000 2.688 253 L HA 0.080 4.420 4.340 0.000 0.000 0.234 253 L C 2.084 178.949 176.870 -0.008 0.000 1.192 253 L CA 0.546 55.389 54.840 0.005 0.000 0.984 253 L CB -0.258 41.810 42.059 0.014 0.000 1.232 253 L HN 0.385 nan 8.230 nan 0.000 0.465 254 S N -0.410 115.283 115.700 -0.012 0.000 2.558 254 S HA 0.052 4.522 4.470 0.000 0.000 0.217 254 S C 0.921 175.503 174.600 -0.030 0.000 0.975 254 S CA -0.499 57.690 58.200 -0.019 0.000 0.912 254 S CB -0.469 62.722 63.200 -0.015 0.000 0.776 254 S HN 0.447 nan 8.310 nan 0.000 0.526 255 L N 2.071 123.277 121.223 -0.030 0.000 2.506 255 L HA 0.394 4.734 4.340 0.000 0.000 0.281 255 L C 0.344 177.173 176.870 -0.068 0.000 1.228 255 L CA -0.581 54.236 54.840 -0.039 0.000 0.850 255 L CB -0.072 41.969 42.059 -0.030 0.000 1.110 255 L HN 0.231 nan 8.230 nan 0.000 0.496 256 S N 1.832 117.488 115.700 -0.073 0.000 2.600 256 S HA 0.201 4.671 4.470 0.000 0.000 0.265 256 S C 1.144 175.648 174.600 -0.159 0.000 1.325 256 S CA -0.468 57.671 58.200 -0.102 0.000 1.002 256 S CB 1.648 64.802 63.200 -0.078 0.000 0.921 256 S HN 0.556 nan 8.310 nan 0.000 0.554 257 V N 2.636 122.417 119.914 -0.222 0.000 2.332 257 V HA -0.118 4.002 4.120 0.000 0.000 0.248 257 V C 2.766 178.731 176.094 -0.215 0.000 1.055 257 V CA 2.454 64.540 62.300 -0.358 0.000 1.038 257 V CB -1.819 29.800 31.823 -0.340 0.000 0.651 257 V HN 1.087 nan 8.190 nan 0.000 0.450 258 G N -0.788 107.935 108.800 -0.127 0.000 2.476 258 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 258 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 258 G C 1.547 176.416 174.900 -0.051 0.000 1.164 258 G CA 1.135 46.192 45.100 -0.072 0.000 0.768 258 G HN 0.585 nan 8.290 nan 0.000 0.560 259 E N 0.421 120.588 120.200 -0.055 0.000 2.072 259 E HA -0.005 4.345 4.350 0.000 0.000 0.191 259 E C 2.783 179.374 176.600 -0.015 0.000 0.985 259 E CA 0.917 57.298 56.400 -0.031 0.000 0.801 259 E CB -0.252 29.429 29.700 -0.032 0.000 0.750 259 E HN 0.349 nan 8.360 nan 0.000 0.452 260 A N 1.206 124.005 122.820 -0.036 0.000 1.933 260 A HA -0.055 4.265 4.320 0.000 0.000 0.218 260 A C 1.416 179.068 177.584 0.112 0.000 1.175 260 A CA 0.607 52.662 52.037 0.030 0.000 0.628 260 A CB -0.542 18.438 19.000 -0.034 0.000 0.814 260 A HN 0.227 nan 8.150 nan 0.000 0.444 264 R N 1.276 121.803 120.500 0.045 0.000 2.338 264 R HA 0.515 4.855 4.340 0.000 0.000 0.317 264 R C 0.238 176.548 176.300 0.016 0.000 0.968 264 R CA -0.383 55.736 56.100 0.031 0.000 0.849 264 R CB 1.424 31.745 30.300 0.035 0.000 1.128 264 R HN -0.032 nan 8.270 nan 0.000 0.448 273 T N 0.503 115.129 114.554 0.121 0.000 2.916 273 T HA 0.798 5.148 4.350 0.000 0.000 0.292 273 T C -0.447 174.516 174.700 0.439 0.000 1.064 273 T CA -0.243 62.038 62.100 0.301 0.000 1.011 273 T CB 2.383 71.421 68.868 0.282 0.000 1.152 273 T HN 1.454 nan 8.240 nan 0.000 0.510 274 C N -0.568 118.931 119.300 0.331 0.000 3.216 274 C HA 0.923 5.383 4.460 0.000 0.000 0.346 274 C C -0.254 174.824 174.990 0.146 0.000 1.384 274 C CA -0.225 58.934 59.018 0.235 0.000 1.208 274 C CB 0.961 28.819 27.740 0.196 0.000 1.483 274 C HN 1.452 nan 8.230 nan 0.000 0.453 275 T N -1.945 112.660 114.554 0.086 0.000 2.907 275 T HA 0.538 4.888 4.350 0.000 0.000 0.290 275 T C 0.554 175.270 174.700 0.026 0.000 1.066 275 T CA -0.113 62.023 62.100 0.060 0.000 1.012 275 T CB 1.655 70.554 68.868 0.052 0.000 1.184 275 T HN 1.248 nan 8.240 nan 0.000 0.522 276 K N 0.605 121.015 120.400 0.018 0.000 2.515 276 K HA -0.002 4.318 4.320 0.000 0.000 0.196 276 K C 0.822 177.415 176.600 -0.013 0.000 1.038 276 K CA 0.740 57.026 56.287 -0.002 0.000 0.967 276 K CB -0.274 32.227 32.500 0.002 0.000 0.780 276 K HN 0.383 nan 8.250 nan 0.000 0.483 277 N N 1.165 119.861 118.700 -0.005 0.000 2.325 277 N HA -0.003 4.737 4.740 0.000 0.000 0.182 277 N C -0.467 175.028 175.510 -0.025 0.000 1.088 277 N CA 0.226 53.269 53.050 -0.012 0.000 0.879 277 N CB 0.174 38.661 38.487 -0.000 0.000 0.983 277 N HN 0.259 nan 8.380 nan 0.000 0.471 278 D N 1.894 122.276 120.400 -0.030 0.000 2.414 278 D HA 0.069 4.709 4.640 0.000 0.000 0.242 278 D C 0.369 176.620 176.300 -0.082 0.000 1.129 278 D CA 0.425 54.395 54.000 -0.049 0.000 0.885 278 D CB 1.342 42.111 40.800 -0.051 0.000 1.198 278 D HN -0.003 nan 8.370 nan 0.000 0.437 279 K N 1.523 121.869 120.400 -0.090 0.000 2.295 279 K HA 0.048 4.368 4.320 0.000 0.000 0.270 279 K C 1.201 177.713 176.600 -0.146 0.000 1.011 279 K CA -0.667 55.550 56.287 -0.116 0.000 0.953 279 K CB 1.080 33.512 32.500 -0.114 0.000 0.956 279 K HN 0.220 nan 8.250 nan 0.000 0.477 280 L N 2.864 123.991 121.223 -0.161 0.000 2.079 280 L HA -0.274 4.066 4.340 0.000 0.000 0.210 280 L C 2.227 178.992 176.870 -0.175 0.000 1.081 280 L CA 2.114 56.850 54.840 -0.174 0.000 0.752 280 L CB -0.568 41.401 42.059 -0.150 0.000 0.896 280 L HN 0.882 nan 8.230 nan 0.000 0.433 281 S N -2.486 113.105 115.700 -0.182 0.000 2.359 281 S HA -0.224 4.246 4.470 0.000 0.000 0.224 281 S C 1.888 176.404 174.600 -0.140 0.000 1.035 281 S CA 1.748 59.849 58.200 -0.166 0.000 1.018 281 S CB -1.318 61.780 63.200 -0.171 0.000 0.876 281 S HN 0.535 nan 8.310 nan 0.000 0.448 282 T N 2.484 116.957 114.554 -0.135 0.000 2.788 282 T HA 0.184 4.534 4.350 0.000 0.000 0.268 282 T C 1.122 175.717 174.700 -0.176 0.000 1.044 282 T CA 0.954 62.983 62.100 -0.119 0.000 1.139 282 T CB -0.508 68.305 68.868 -0.093 0.000 0.867 282 T HN 0.369 nan 8.240 nan 0.000 0.454 286 N N 1.616 120.270 118.700 -0.076 0.000 2.244 286 N HA 0.032 4.772 4.740 0.000 0.000 0.183 286 N C 2.066 177.608 175.510 0.053 0.000 1.016 286 N CA 0.696 53.747 53.050 0.001 0.000 0.866 286 N CB 0.141 38.625 38.487 -0.004 0.000 0.980 286 N HN 0.368 nan 8.380 nan 0.000 0.430 287 I N 0.688 121.230 120.570 -0.047 0.000 2.202 287 I HA -0.206 3.964 4.170 0.000 0.000 0.242 287 I C 2.480 178.638 176.117 0.068 0.000 1.091 287 I CA 0.888 62.233 61.300 0.075 0.000 1.368 287 I CB -0.115 37.859 38.000 -0.043 0.000 1.058 287 I HN 0.038 nan 8.210 nan 0.000 0.410 288 R N 1.038 121.550 120.500 0.019 0.000 2.083 288 R HA -0.175 4.165 4.340 0.000 0.000 0.237 288 R C 2.313 178.641 176.300 0.047 0.000 1.137 288 R CA 1.646 57.761 56.100 0.026 0.000 0.951 288 R CB -0.070 30.233 30.300 0.005 0.000 0.851 288 R HN 0.308 nan 8.270 nan 0.000 0.434 289 K N -0.703 119.729 120.400 0.053 0.000 2.103 289 K HA -0.021 4.299 4.320 0.000 0.000 0.204 289 K C 1.855 178.511 176.600 0.093 0.000 1.052 289 K CA 1.287 57.614 56.287 0.067 0.000 0.945 289 K CB 0.067 32.610 32.500 0.072 0.000 0.722 289 K HN 0.140 nan 8.250 nan 0.000 0.443 290 A N 0.886 123.781 122.820 0.124 0.000 2.132 290 A HA 0.053 4.373 4.320 0.000 0.000 0.213 290 A C 0.117 177.780 177.584 0.131 0.000 1.154 290 A CA -0.063 52.067 52.037 0.154 0.000 0.753 290 A CB -0.114 19.008 19.000 0.203 0.000 0.826 290 A HN 0.254 nan 8.150 nan 0.000 0.469 291 R N -1.070 119.504 120.500 0.124 0.000 3.079 291 R HA -0.124 4.216 4.340 0.000 0.000 0.254 291 R C -0.480 175.947 176.300 0.212 0.000 0.900 291 R CA 0.612 56.800 56.100 0.147 0.000 0.641 291 R CB -2.275 28.089 30.300 0.107 0.000 1.307 291 R HN 0.746 nan 8.270 nan 0.000 0.477 292 V N -3.709 116.339 119.914 0.223 0.000 3.074 292 V HA 0.454 4.574 4.120 0.000 0.000 0.314 292 V C 0.899 177.199 176.094 0.343 0.000 1.117 292 V CA -0.745 61.690 62.300 0.226 0.000 1.014 292 V CB 2.193 34.054 31.823 0.064 0.000 1.057 292 V HN 0.439 nan 8.190 nan 0.000 0.438 293 H N 0.562 119.646 119.070 0.023 0.000 2.740 293 H HA 0.399 4.955 4.556 0.000 0.000 0.265 293 H C -0.009 175.300 175.328 -0.032 0.000 0.978 293 H CA -0.256 55.796 56.048 0.006 0.000 1.198 293 H CB 0.873 30.632 29.762 -0.005 0.000 1.467 293 H HN 0.520 nan 8.280 nan 0.000 0.511 294 R N 0.338 120.854 120.500 0.027 0.000 2.673 294 R HA 0.324 4.664 4.340 0.000 0.000 0.281 294 R C -1.832 174.298 176.300 -0.284 0.000 0.991 294 R CA -0.674 55.325 56.100 -0.169 0.000 0.896 294 R CB 2.106 32.184 30.300 -0.369 0.000 1.201 294 R HN -0.073 nan 8.270 nan 0.000 0.457 295 F N 2.251 121.952 119.950 -0.415 0.000 2.460 295 F HA 0.434 4.961 4.527 0.000 0.000 0.341 295 F C -0.564 175.011 175.800 -0.375 0.000 1.130 295 F CA -0.647 57.154 58.000 -0.332 0.000 0.962 295 F CB 1.063 39.939 39.000 -0.206 0.000 1.171 295 F HN 0.360 nan 8.300 nan 0.000 0.436 296 F N 3.904 123.895 119.950 0.067 0.000 2.443 296 F HA 0.401 4.928 4.527 0.000 0.000 0.353 296 F C 0.066 175.932 175.800 0.110 0.000 1.101 296 F CA -0.681 57.364 58.000 0.076 0.000 1.226 296 F CB 0.581 39.605 39.000 0.040 0.000 1.140 296 F HN -0.034 nan 8.300 nan 0.000 0.557 297 V N 4.616 124.672 119.914 0.236 0.000 2.394 297 V HA 0.528 4.648 4.120 0.000 0.000 0.282 297 V C -0.175 176.005 176.094 0.144 0.000 1.031 297 V CA -0.771 61.626 62.300 0.162 0.000 0.881 297 V CB 1.247 33.129 31.823 0.099 0.000 0.982 297 V HN 0.620 nan 8.190 nan 0.000 0.451 298 V N 1.238 121.227 119.914 0.125 0.000 2.864 298 V HA 0.807 4.927 4.120 0.000 0.000 0.314 298 V C -0.327 175.808 176.094 0.067 0.000 1.073 298 V CA -0.881 61.475 62.300 0.093 0.000 0.956 298 V CB 1.942 33.828 31.823 0.105 0.000 1.023 298 V HN 0.831 nan 8.190 nan 0.000 0.435 299 D N 0.991 121.417 120.400 0.044 0.000 2.440 299 D HA 0.211 4.851 4.640 0.000 0.000 0.269 299 D C 0.534 176.859 176.300 0.042 0.000 1.249 299 D CA -0.292 53.727 54.000 0.032 0.000 1.055 299 D CB 0.237 41.043 40.800 0.011 0.000 1.104 299 D HN 0.465 nan 8.370 nan 0.000 0.561 300 D N -1.477 118.944 120.400 0.036 0.000 2.263 300 D HA -0.103 4.537 4.640 0.000 0.000 0.208 300 D C 1.639 177.974 176.300 0.059 0.000 0.971 300 D CA 0.984 55.010 54.000 0.044 0.000 0.867 300 D CB -0.044 40.776 40.800 0.034 0.000 0.929 300 D HN 0.338 nan 8.370 nan 0.000 0.492 301 V N -3.527 116.422 119.914 0.057 0.000 3.649 301 V HA 0.443 4.563 4.120 0.000 0.000 0.275 301 V C 1.338 177.535 176.094 0.171 0.000 1.281 301 V CA 0.749 63.109 62.300 0.101 0.000 1.143 301 V CB 0.044 31.903 31.823 0.059 0.000 0.892 301 V HN 0.183 nan 8.190 nan 0.000 0.441 302 G N 0.612 109.485 108.800 0.120 0.000 2.131 302 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 302 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 302 G C 0.184 175.147 174.900 0.105 0.000 0.990 302 G CA 0.198 45.397 45.100 0.165 0.000 0.671 302 G HN 0.647 nan 8.290 nan 0.000 0.521 303 R N -0.688 119.799 120.500 -0.022 0.000 2.486 303 R HA 0.604 4.944 4.340 0.000 0.000 0.286 303 R C 0.222 176.513 176.300 -0.015 0.000 0.999 303 R CA -0.953 55.090 56.100 -0.095 0.000 0.993 303 R CB 1.207 31.384 30.300 -0.204 0.000 1.084 303 R HN 0.203 nan 8.270 nan 0.000 0.487 304 L N 3.969 125.187 121.223 -0.008 0.000 2.418 304 L HA 0.032 4.372 4.340 0.000 0.000 0.274 304 L C 0.582 177.471 176.870 0.032 0.000 1.135 304 L CA 0.501 55.363 54.840 0.036 0.000 0.870 304 L CB 1.267 43.340 42.059 0.024 0.000 1.154 304 L HN 0.654 nan 8.230 nan 0.000 0.462 305 V N 2.095 122.043 119.914 0.056 0.000 3.548 305 V HA 0.821 4.941 4.120 0.000 0.000 0.279 305 V C 0.607 176.734 176.094 0.056 0.000 1.446 305 V CA 0.555 62.879 62.300 0.041 0.000 1.023 305 V CB -0.294 31.547 31.823 0.029 0.000 0.820 305 V HN 0.963 nan 8.190 nan 0.000 0.438 306 G N -0.891 107.962 108.800 0.089 0.000 2.341 306 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 306 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 306 G C -1.961 173.009 174.900 0.117 0.000 1.274 306 G CA 0.191 45.343 45.100 0.087 0.000 0.853 306 G HN 0.838 nan 8.290 nan 0.000 0.493 307 V N -0.798 119.152 119.914 0.059 0.000 3.147 307 V HA 0.830 4.950 4.120 0.000 0.000 0.306 307 V C -1.753 174.319 176.094 -0.036 0.000 1.209 307 V CA -0.842 61.452 62.300 -0.010 0.000 1.023 307 V CB 2.054 33.838 31.823 -0.065 0.000 1.059 307 V HN 1.250 nan 8.190 nan 0.000 0.435 308 L N 4.956 126.142 121.223 -0.062 0.000 2.372 308 L HA 0.752 5.092 4.340 0.000 0.000 0.273 308 L C 0.082 176.920 176.870 -0.053 0.000 0.989 308 L CA 0.283 55.094 54.840 -0.048 0.000 0.841 308 L CB 1.623 43.652 42.059 -0.049 0.000 1.225 308 L HN 0.952 nan 8.230 nan 0.000 0.414 309 T N 1.222 115.747 114.554 -0.048 0.000 2.922 309 T HA 0.286 4.636 4.350 0.000 0.000 0.285 309 T C 1.055 175.734 174.700 -0.035 0.000 1.005 309 T CA -0.620 61.459 62.100 -0.035 0.000 1.061 309 T CB 1.201 70.056 68.868 -0.022 0.000 1.007 309 T HN 0.559 nan 8.240 nan 0.000 0.502 310 L N 2.318 123.518 121.223 -0.038 0.000 2.083 310 L HA 0.022 4.362 4.340 0.000 0.000 0.209 310 L C 2.762 179.594 176.870 -0.063 0.000 1.083 310 L CA 2.268 57.063 54.840 -0.075 0.000 0.752 310 L CB -1.275 40.685 42.059 -0.164 0.000 0.899 310 L HN 0.955 nan 8.230 nan 0.000 0.433 311 S N -0.804 114.866 115.700 -0.051 0.000 2.359 311 S HA -0.230 4.240 4.470 0.000 0.000 0.224 311 S C 1.777 176.371 174.600 -0.010 0.000 1.035 311 S CA 1.774 59.956 58.200 -0.029 0.000 1.018 311 S CB -0.479 62.714 63.200 -0.011 0.000 0.876 311 S HN 0.605 nan 8.310 nan 0.000 0.448 312 D N 0.927 121.323 120.400 -0.007 0.000 2.178 312 D HA -0.023 4.617 4.640 0.000 0.000 0.202 312 D C 2.008 178.327 176.300 0.031 0.000 0.974 312 D CA 0.706 54.712 54.000 0.010 0.000 0.841 312 D CB -0.248 40.552 40.800 -0.001 0.000 0.953 312 D HN 0.374 nan 8.370 nan 0.000 0.478 313 I N 0.977 121.549 120.570 0.005 0.000 2.179 313 I HA -0.209 3.961 4.170 0.000 0.000 0.242 313 I C 2.582 178.750 176.117 0.084 0.000 1.088 313 I CA 0.745 62.062 61.300 0.028 0.000 1.357 313 I CB -1.139 36.849 38.000 -0.019 0.000 1.051 313 I HN 0.061 nan 8.210 nan 0.000 0.409 314 L N 0.403 121.646 121.223 0.032 0.000 2.012 314 L HA -0.250 4.090 4.340 0.000 0.000 0.210 314 L C 2.603 179.488 176.870 0.026 0.000 1.073 314 L CA 1.592 56.446 54.840 0.022 0.000 0.748 314 L CB -0.633 41.421 42.059 -0.008 0.000 0.891 314 L HN 0.220 nan 8.230 nan 0.000 0.431 315 K N -0.948 119.470 120.400 0.030 0.000 2.103 315 K HA -0.248 4.072 4.320 0.000 0.000 0.207 315 K C 2.114 178.728 176.600 0.024 0.000 1.048 315 K CA 1.698 57.996 56.287 0.018 0.000 0.930 315 K CB -0.360 32.153 32.500 0.022 0.000 0.716 315 K HN 0.213 nan 8.250 nan 0.000 0.444 316 Y N 1.695 121.962 120.300 -0.055 0.000 2.181 316 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 316 Y C 1.845 177.676 175.900 -0.116 0.000 1.146 316 Y CA 1.256 59.311 58.100 -0.074 0.000 1.164 316 Y CB 0.019 38.445 38.460 -0.057 0.000 0.982 316 Y HN -0.086 nan 8.280 nan 0.000 0.515 317 I N -0.218 120.326 120.570 -0.043 0.000 2.252 317 I HA -0.236 3.934 4.170 0.000 0.000 0.245 317 I C 2.369 178.377 176.117 -0.182 0.000 1.102 317 I CA 1.041 62.254 61.300 -0.145 0.000 1.385 317 I CB -1.577 36.421 38.000 -0.004 0.000 1.064 317 I HN 0.357 nan 8.210 nan 0.000 0.414 318 L N 0.881 122.037 121.223 -0.112 0.000 2.042 318 L HA -0.155 4.185 4.340 0.000 0.000 0.210 318 L C 2.250 179.038 176.870 -0.136 0.000 1.076 318 L CA 1.664 56.445 54.840 -0.099 0.000 0.749 318 L CB -0.750 41.273 42.059 -0.061 0.000 0.893 318 L HN 0.142 nan 8.230 nan 0.000 0.432 319 L N -0.427 120.689 121.223 -0.179 0.000 2.549 319 L HA -0.069 4.271 4.340 0.000 0.000 0.230 319 L C 1.683 178.406 176.870 -0.244 0.000 1.162 319 L CA 0.723 55.446 54.840 -0.194 0.000 0.834 319 L CB -0.802 41.130 42.059 -0.211 0.000 0.947 319 L HN 0.508 nan 8.230 nan 0.000 0.452 320 G N -0.979 107.649 108.800 -0.286 0.000 3.234 320 G HA2 -0.109 3.851 3.960 0.000 0.000 0.221 320 G HA3 -0.109 3.851 3.960 0.000 0.000 0.221 320 G C 0.944 175.740 174.900 -0.173 0.000 1.229 320 G CA 0.543 45.472 45.100 -0.286 0.000 0.909 320 G HN 0.479 nan 8.290 nan 0.000 0.510 321 S N -0.408 115.209 115.700 -0.138 0.000 2.506 321 S HA 0.280 4.750 4.470 0.000 0.000 0.245 321 S C 0.365 174.915 174.600 -0.082 0.000 1.088 321 S CA -0.887 57.257 58.200 -0.093 0.000 1.099 321 S CB 0.132 63.286 63.200 -0.075 0.000 0.805 321 S HN 0.157 nan 8.310 nan 0.000 0.461 322 N N 0.000 118.644 118.700 -0.094 0.000 1.763 322 N HA 0.000 4.740 4.740 0.000 0.000 0.220 322 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 322 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 322 N HN 0.000 nan 8.380 nan 0.000 0.667