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 3k74_1_B DATA FIRST_RESID 162 DATA SEQUENCE QLQESGGGLV QPGGSLRLSc AASGFTFNNY WMYWVRRAPG KGLEWVSMIN DATA SEQUENCE PGGIITKYAE SVKGRFTISR DNAKNTLYLQ MNSLTSEDTA VYYcAKDWAT DATA SEQUENCE GLAKKGQGTQ VTVSS 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 162 Q HA 0.000 nan 4.340 nan 0.000 0.214 162 Q C 0.000 176.081 176.000 0.135 0.000 1.003 162 Q CA 0.000 55.866 55.803 0.106 0.000 1.022 162 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 163 L N 1.879 123.156 121.223 0.089 0.000 2.436 163 L HA 0.572 4.919 4.340 0.012 0.000 0.268 163 L C -0.719 176.185 176.870 0.056 0.000 0.974 163 L CA -0.626 54.261 54.840 0.079 0.000 0.826 163 L CB 2.415 44.517 42.059 0.071 0.000 1.291 163 L HN 0.497 nan 8.230 nan 0.000 0.406 164 Q N 2.167 121.990 119.800 0.038 0.000 2.294 164 Q HA 0.399 4.746 4.340 0.012 0.000 0.264 164 Q C -1.323 174.710 176.000 0.055 0.000 0.992 164 Q CA -0.484 55.347 55.803 0.046 0.000 0.747 164 Q CB 1.750 30.507 28.738 0.031 0.000 1.262 164 Q HN 0.468 nan 8.270 nan 0.000 0.452 165 E N 1.003 121.257 120.200 0.091 0.000 2.343 165 E HA 0.615 4.972 4.350 0.012 0.000 0.269 165 E C -0.656 176.011 176.600 0.113 0.000 1.047 165 E CA -0.084 56.407 56.400 0.152 0.000 0.874 165 E CB 1.269 31.099 29.700 0.217 0.000 1.033 165 E HN 0.635 nan 8.360 nan 0.000 0.409 166 S N -0.216 115.557 115.700 0.122 0.000 2.671 166 S HA 0.760 5.237 4.470 0.012 0.000 0.277 166 S C 0.564 175.190 174.600 0.044 0.000 1.165 166 S CA -0.465 57.774 58.200 0.066 0.000 0.822 166 S CB 1.635 64.865 63.200 0.050 0.000 1.150 166 S HN 0.960 nan 8.310 nan 0.000 0.479 167 G N -0.609 108.194 108.800 0.006 0.000 2.184 167 G HA2 0.071 4.038 3.960 0.012 0.000 0.206 167 G HA3 0.071 4.038 3.960 0.012 0.000 0.206 167 G C 0.614 175.474 174.900 -0.068 0.000 0.995 167 G CA 0.028 45.111 45.100 -0.029 0.000 0.651 167 G HN 1.495 nan 8.290 nan 0.000 0.511 168 G N -0.244 108.523 108.800 -0.055 0.000 2.636 168 G HA2 0.727 4.694 3.960 0.012 0.000 0.246 168 G HA3 0.727 4.694 3.960 0.012 0.000 0.246 168 G C 0.549 175.418 174.900 -0.050 0.000 1.216 168 G CA 0.739 45.798 45.100 -0.068 0.000 0.854 168 G HN 1.615 nan 8.290 nan 0.000 0.572 169 G N -1.117 107.653 108.800 -0.050 0.000 2.340 169 G HA2 0.494 4.461 3.960 0.012 0.000 0.299 169 G HA3 0.494 4.461 3.960 0.012 0.000 0.299 169 G C -1.831 173.051 174.900 -0.030 0.000 1.291 169 G CA -0.739 44.340 45.100 -0.036 0.000 0.841 169 G HN 1.086 nan 8.290 nan 0.000 0.500 170 L N 0.685 121.894 121.223 -0.023 0.000 2.275 170 L HA 0.798 5.145 4.340 0.012 0.000 0.288 170 L C -0.463 176.392 176.870 -0.025 0.000 1.046 170 L CA -0.510 54.321 54.840 -0.017 0.000 0.805 170 L CB 1.337 43.390 42.059 -0.009 0.000 1.193 170 L HN 0.464 nan 8.230 nan 0.000 0.426 171 V N 4.091 123.991 119.914 -0.025 0.000 2.789 171 V HA 0.477 4.604 4.120 0.012 0.000 0.311 171 V C -0.577 175.506 176.094 -0.019 0.000 1.073 171 V CA -0.959 61.322 62.300 -0.031 0.000 0.921 171 V CB 1.887 33.681 31.823 -0.049 0.000 1.009 171 V HN 0.682 nan 8.190 nan 0.000 0.426 172 Q N 2.696 122.486 119.800 -0.018 0.000 2.340 172 Q HA 0.347 4.694 4.340 0.012 0.000 0.249 172 Q C -2.493 173.502 176.000 -0.010 0.000 0.957 172 Q CA -2.022 53.775 55.803 -0.011 0.000 0.882 172 Q CB 0.412 29.143 28.738 -0.012 0.000 1.235 172 Q HN 0.407 nan 8.270 nan 0.000 0.439 173 P HA 0.020 nan 4.420 nan 0.000 0.266 173 P C 0.708 178.006 177.300 -0.004 0.000 1.195 173 P CA 0.977 64.078 63.100 0.001 0.000 0.768 173 P CB 0.375 32.077 31.700 0.004 0.000 0.838 174 G N 1.186 109.985 108.800 -0.002 0.000 2.253 174 G HA2 -0.178 3.790 3.960 0.012 0.000 0.251 174 G HA3 -0.178 3.790 3.960 0.012 0.000 0.251 174 G C 0.664 175.555 174.900 -0.015 0.000 0.998 174 G CA -0.048 45.048 45.100 -0.006 0.000 0.621 174 G HN 0.902 nan 8.290 nan 0.000 0.524 175 G N -0.282 108.506 108.800 -0.021 0.000 2.651 175 G HA2 0.549 4.516 3.960 0.012 0.000 0.260 175 G HA3 0.549 4.516 3.960 0.012 0.000 0.260 175 G C 0.007 174.875 174.900 -0.052 0.000 1.216 175 G CA 0.843 45.922 45.100 -0.036 0.000 0.913 175 G HN 0.912 nan 8.290 nan 0.000 0.535 176 S N -1.252 114.404 115.700 -0.073 0.000 2.566 176 S HA 0.699 5.176 4.470 0.012 0.000 0.298 176 S C -1.175 173.343 174.600 -0.136 0.000 1.083 176 S CA -0.399 57.737 58.200 -0.107 0.000 0.978 176 S CB 1.770 64.914 63.200 -0.094 0.000 1.073 176 S HN 0.594 nan 8.310 nan 0.000 0.491 177 L N 1.873 122.976 121.223 -0.200 0.000 2.506 177 L HA 0.593 4.940 4.340 0.012 0.000 0.257 177 L C -1.105 175.601 176.870 -0.273 0.000 0.964 177 L CA -0.339 54.371 54.840 -0.215 0.000 0.836 177 L CB 1.944 43.858 42.059 -0.242 0.000 1.384 177 L HN 0.682 nan 8.230 nan 0.000 0.410 178 R N 4.127 124.497 120.500 -0.216 0.000 2.437 178 R HA 0.728 5.075 4.340 0.012 0.000 0.310 178 R C -1.575 174.610 176.300 -0.190 0.000 0.955 178 R CA -0.641 55.332 56.100 -0.212 0.000 0.851 178 R CB 1.111 31.338 30.300 -0.121 0.000 1.161 178 R HN 0.747 nan 8.270 nan 0.000 0.446 179 L N 1.712 122.763 121.223 -0.286 0.000 2.375 179 L HA 0.535 4.882 4.340 0.012 0.000 0.268 179 L C 0.022 176.921 176.870 0.048 0.000 1.058 179 L CA -0.792 53.915 54.840 -0.221 0.000 0.803 179 L CB 1.955 43.678 42.059 -0.559 0.000 1.212 179 L HN 0.586 nan 8.230 nan 0.000 0.451 180 S N -0.130 115.687 115.700 0.197 0.000 2.548 180 S HA 0.516 4.993 4.470 0.012 0.000 0.286 180 S C -1.429 173.334 174.600 0.271 0.000 1.098 180 S CA -0.519 57.819 58.200 0.229 0.000 0.930 180 S CB 2.128 65.419 63.200 0.153 0.000 1.070 180 S HN 0.679 nan 8.310 nan 0.000 0.480 181 c N 3.063 121.721 118.600 0.097 0.000 2.432 181 c HA 0.798 5.375 4.570 0.012 0.000 0.334 181 c C 0.003 174.014 174.090 -0.132 0.000 1.155 181 c CA -0.424 55.902 56.329 -0.004 0.000 1.335 181 c CB -0.707 41.718 42.510 -0.141 0.000 1.964 181 c HN 0.986 nan 8.230 nan 0.000 0.444 182 A N 4.566 127.323 122.820 -0.105 0.000 2.320 182 A HA 0.770 5.097 4.320 0.012 0.000 0.287 182 A C 0.220 177.717 177.584 -0.144 0.000 1.181 182 A CA 0.191 52.130 52.037 -0.162 0.000 0.831 182 A CB 0.448 19.388 19.000 -0.100 0.000 1.102 182 A HN 1.746 nan 8.150 nan 0.000 0.513 183 A N 2.538 125.195 122.820 -0.272 0.000 2.337 183 A HA 0.853 5.180 4.320 0.012 0.000 0.329 183 A C 0.175 177.619 177.584 -0.234 0.000 1.146 183 A CA 0.106 52.047 52.037 -0.161 0.000 0.800 183 A CB 0.995 19.902 19.000 -0.154 0.000 1.220 183 A HN 2.001 nan 8.150 nan 0.000 0.472 184 S N -0.002 115.649 115.700 -0.082 0.000 2.607 184 S HA 0.759 5.236 4.470 0.012 0.000 0.273 184 S C 0.461 175.077 174.600 0.027 0.000 1.148 184 S CA 0.099 58.232 58.200 -0.112 0.000 0.833 184 S CB 1.176 64.338 63.200 -0.064 0.000 1.130 184 S HN 2.624 nan 8.310 nan 0.000 0.470 185 G N 0.075 108.874 108.800 -0.003 0.000 2.176 185 G HA2 -0.129 3.838 3.960 0.012 0.000 0.253 185 G HA3 -0.129 3.838 3.960 0.012 0.000 0.253 185 G C -0.201 174.822 174.900 0.206 0.000 0.979 185 G CA 0.564 45.723 45.100 0.099 0.000 0.641 185 G HN 1.832 nan 8.290 nan 0.000 0.530 186 F N -2.282 117.657 119.950 -0.019 0.000 2.692 186 F HA 0.779 5.313 4.527 0.011 0.000 0.320 186 F C 0.113 175.944 175.800 0.053 0.000 1.123 186 F CA -0.888 57.093 58.000 -0.032 0.000 0.961 186 F CB 0.747 39.620 39.000 -0.212 0.000 1.383 186 F HN -0.089 nan 8.300 nan 0.000 0.483 187 T N 2.918 117.589 114.554 0.195 0.000 3.414 187 T HA 0.083 4.440 4.350 0.012 0.000 0.304 187 T C 0.673 175.508 174.700 0.224 0.000 1.241 187 T CA 0.000 62.206 62.100 0.176 0.000 1.076 187 T CB -0.789 68.235 68.868 0.259 0.000 1.134 187 T HN 0.578 nan 8.240 nan 0.000 0.759 188 F N 4.085 123.844 119.950 -0.318 0.000 2.087 188 F HA -0.266 4.267 4.527 0.011 0.000 0.299 188 F C 2.103 177.950 175.800 0.080 0.000 1.100 188 F CA 1.961 59.787 58.000 -0.291 0.000 1.226 188 F CB -0.111 38.635 39.000 -0.423 0.000 0.983 188 F HN 0.527 nan 8.300 nan 0.000 0.479 189 N N -0.102 118.662 118.700 0.106 0.000 2.573 189 N HA -0.155 4.592 4.740 0.012 0.000 0.187 189 N C 0.703 176.197 175.510 -0.028 0.000 1.107 189 N CA 1.168 54.217 53.050 -0.002 0.000 0.918 189 N CB -1.135 37.391 38.487 0.063 0.000 0.966 189 N HN 0.296 nan 8.380 nan 0.000 0.448 190 N N -1.176 117.578 118.700 0.089 0.000 2.280 190 N HA 0.076 4.823 4.740 0.012 0.000 0.192 190 N C -1.019 174.410 175.510 -0.135 0.000 1.109 190 N CA 0.131 53.174 53.050 -0.011 0.000 0.855 190 N CB 0.101 38.578 38.487 -0.018 0.000 0.974 190 N HN 0.272 nan 8.380 nan 0.000 0.482 191 Y N -1.148 119.123 120.300 -0.048 0.000 2.446 191 Y HA 0.348 4.906 4.550 0.013 0.000 0.345 191 Y C -0.287 175.561 175.900 -0.086 0.000 0.984 191 Y CA -1.442 56.684 58.100 0.044 0.000 1.058 191 Y CB 0.617 39.174 38.460 0.161 0.000 1.220 191 Y HN -0.085 nan 8.280 nan 0.000 0.455 192 W N 4.210 125.543 121.300 0.054 0.000 2.193 192 W HA 0.341 5.008 4.660 0.011 0.000 0.338 192 W C -0.372 176.126 176.519 -0.035 0.000 1.310 192 W CA 0.039 57.344 57.345 -0.067 0.000 1.243 192 W CB 0.279 29.707 29.460 -0.054 0.000 1.165 192 W HN 0.141 nan 8.180 nan 0.000 0.566 193 M N 3.107 122.670 119.600 -0.062 0.000 2.591 193 M HA 0.427 4.914 4.480 0.012 0.000 0.306 193 M C -1.289 174.868 176.300 -0.238 0.000 1.190 193 M CA -1.659 53.637 55.300 -0.006 0.000 0.889 193 M CB 1.740 34.308 32.600 -0.053 0.000 1.728 193 M HN 0.402 nan 8.290 nan 0.000 0.458 194 Y N -1.024 119.264 120.300 -0.019 0.000 2.545 194 Y HA 0.529 5.086 4.550 0.012 0.000 0.348 194 Y C -1.189 174.612 175.900 -0.165 0.000 1.002 194 Y CA -0.649 57.446 58.100 -0.008 0.000 1.039 194 Y CB 1.979 40.412 38.460 -0.045 0.000 1.271 194 Y HN 0.629 nan 8.280 nan 0.000 0.467 195 W N 2.712 124.153 121.300 0.236 0.000 2.529 195 W HA 0.694 5.360 4.660 0.010 0.000 0.321 195 W C -0.893 175.697 176.519 0.119 0.000 1.047 195 W CA -0.830 56.637 57.345 0.204 0.000 1.216 195 W CB 1.848 31.466 29.460 0.264 0.000 1.357 195 W HN 0.360 nan 8.180 nan 0.000 0.489 196 V N 1.547 121.629 119.914 0.281 0.000 3.040 196 V HA 0.845 4.972 4.120 0.012 0.000 0.312 196 V C -0.711 175.466 176.094 0.139 0.000 1.115 196 V CA -1.508 60.812 62.300 0.032 0.000 0.998 196 V CB 2.035 33.545 31.823 -0.522 0.000 1.042 196 V HN 0.704 nan 8.190 nan 0.000 0.433 197 R N 1.847 122.340 120.500 -0.011 0.000 2.771 197 R HA 0.708 5.055 4.340 0.012 0.000 0.274 197 R C -1.078 175.206 176.300 -0.026 0.000 0.987 197 R CA -1.000 54.995 56.100 -0.176 0.000 0.908 197 R CB 2.370 32.231 30.300 -0.732 0.000 1.213 197 R HN 0.863 nan 8.270 nan 0.000 0.468 198 R N 2.057 122.578 120.500 0.034 0.000 2.320 198 R HA 0.469 4.816 4.340 0.012 0.000 0.319 198 R C -1.077 175.232 176.300 0.014 0.000 0.969 198 R CA -0.321 55.831 56.100 0.085 0.000 0.857 198 R CB 1.599 32.036 30.300 0.229 0.000 1.160 198 R HN 0.822 nan 8.270 nan 0.000 0.491 199 A N 5.296 128.113 122.820 -0.005 0.000 2.322 199 A HA 0.464 4.791 4.320 0.012 0.000 0.269 199 A C -2.223 175.374 177.584 0.023 0.000 1.094 199 A CA -1.642 50.394 52.037 -0.001 0.000 0.807 199 A CB 0.150 19.148 19.000 -0.004 0.000 1.047 199 A HN 0.545 nan 8.150 nan 0.000 0.487 200 P HA 0.166 nan 4.420 nan 0.000 0.258 200 P C 0.979 178.296 177.300 0.027 0.000 1.172 200 P CA 2.234 65.351 63.100 0.029 0.000 0.762 200 P CB 0.307 32.022 31.700 0.026 0.000 0.764 201 G N 2.142 110.960 108.800 0.030 0.000 2.179 201 G HA2 -0.256 3.711 3.960 0.012 0.000 0.260 201 G HA3 -0.256 3.711 3.960 0.012 0.000 0.260 201 G C 0.161 175.078 174.900 0.029 0.000 0.977 201 G CA 0.000 45.117 45.100 0.027 0.000 0.641 201 G HN 0.533 nan 8.290 nan 0.000 0.533 202 K N 0.002 120.421 120.400 0.033 0.000 2.306 202 K HA 0.616 4.944 4.320 0.012 0.000 0.236 202 K C 0.989 177.617 176.600 0.046 0.000 1.013 202 K CA -0.413 55.895 56.287 0.034 0.000 0.857 202 K CB 1.583 34.099 32.500 0.028 0.000 1.214 202 K HN 0.222 nan 8.250 nan 0.000 0.449 203 G N 0.547 109.378 108.800 0.051 0.000 2.611 203 G HA2 0.275 4.242 3.960 0.012 0.000 0.273 203 G HA3 0.275 4.242 3.960 0.012 0.000 0.273 203 G C -0.327 174.627 174.900 0.090 0.000 1.305 203 G CA -0.680 44.462 45.100 0.069 0.000 1.010 203 G HN 0.352 nan 8.290 nan 0.000 0.509 204 L N -0.162 121.139 121.223 0.131 0.000 2.371 204 L HA 0.384 4.731 4.340 0.012 0.000 0.272 204 L C 0.404 177.393 176.870 0.198 0.000 1.124 204 L CA -0.117 54.821 54.840 0.163 0.000 0.816 204 L CB 1.286 43.501 42.059 0.259 0.000 1.129 204 L HN 0.656 nan 8.230 nan 0.000 0.448 205 E N 4.715 124.988 120.200 0.122 0.000 2.244 205 E HA 0.163 4.520 4.350 0.012 0.000 0.260 205 E C -1.047 175.591 176.600 0.063 0.000 0.884 205 E CA -0.887 55.575 56.400 0.103 0.000 0.777 205 E CB 1.026 30.725 29.700 -0.000 0.000 1.197 205 E HN 0.524 nan 8.360 nan 0.000 0.416 206 W N 4.791 126.105 121.300 0.023 0.000 2.137 206 W HA 0.278 4.944 4.660 0.011 0.000 0.344 206 W C -0.727 175.829 176.519 0.061 0.000 1.286 206 W CA -0.578 56.731 57.345 -0.060 0.000 1.240 206 W CB 0.342 29.791 29.460 -0.018 0.000 1.141 206 W HN 0.331 nan 8.180 nan 0.000 0.579 207 V N 1.869 121.834 119.914 0.086 0.000 3.250 207 V HA 0.115 4.242 4.120 0.012 0.000 0.240 207 V C 0.150 176.331 176.094 0.146 0.000 1.275 207 V CA 0.745 63.029 62.300 -0.026 0.000 1.206 207 V CB 0.492 32.469 31.823 0.258 0.000 0.976 207 V HN 0.661 nan 8.190 nan 0.000 0.467 208 S N 0.630 116.617 115.700 0.478 0.000 2.552 208 S HA 0.778 5.256 4.470 0.012 0.000 0.272 208 S C -0.951 173.868 174.600 0.365 0.000 1.150 208 S CA -0.574 57.863 58.200 0.395 0.000 0.849 208 S CB 2.197 65.647 63.200 0.417 0.000 1.113 208 S HN 0.400 nan 8.310 nan 0.000 0.458 209 M N 1.543 121.211 119.600 0.113 0.000 2.569 209 M HA 0.800 5.287 4.480 0.012 0.000 0.279 209 M C -1.913 174.339 176.300 -0.079 0.000 1.253 209 M CA -0.842 54.399 55.300 -0.098 0.000 0.867 209 M CB 2.072 34.515 32.600 -0.261 0.000 1.727 209 M HN 0.707 nan 8.290 nan 0.000 0.467 210 I N 2.654 123.151 120.570 -0.120 0.000 2.692 210 I HA 0.432 4.609 4.170 0.012 0.000 0.293 210 I C -1.242 174.577 176.117 -0.497 0.000 1.200 210 I CA -0.562 60.630 61.300 -0.180 0.000 1.036 210 I CB 2.201 40.141 38.000 -0.101 0.000 1.258 210 I HN 1.029 nan 8.210 nan 0.000 0.421 211 N N 7.069 125.217 118.700 -0.921 0.000 2.424 211 N HA 0.322 5.069 4.740 0.012 0.000 0.257 211 N C -2.336 172.640 175.510 -0.890 0.000 1.250 211 N CA -1.195 50.837 53.050 -1.698 0.000 0.946 211 N CB 0.638 38.117 38.487 -1.680 0.000 1.175 211 N HN 0.293 nan 8.380 nan 0.000 0.477 212 P HA -0.110 nan 4.420 nan 0.000 0.216 212 P C 1.154 178.275 177.300 -0.298 0.000 1.157 212 P CA 2.487 65.318 63.100 -0.447 0.000 0.880 212 P CB -0.273 31.227 31.700 -0.332 0.000 0.791 213 G N -2.460 106.183 108.800 -0.261 0.000 2.813 213 G HA2 0.214 4.181 3.960 0.012 0.000 0.209 213 G HA3 0.214 4.181 3.960 0.012 0.000 0.209 213 G C 1.046 175.873 174.900 -0.122 0.000 1.150 213 G CA 0.520 45.532 45.100 -0.147 0.000 0.785 213 G HN 0.473 nan 8.290 nan 0.000 0.535 214 G N 0.424 109.116 108.800 -0.180 0.000 2.136 214 G HA2 -0.303 3.664 3.960 0.012 0.000 0.242 214 G HA3 -0.303 3.664 3.960 0.012 0.000 0.242 214 G C 1.032 175.889 174.900 -0.073 0.000 0.989 214 G CA 0.530 45.565 45.100 -0.107 0.000 0.682 214 G HN 1.129 nan 8.290 nan 0.000 0.522 215 I N -2.677 117.832 120.570 -0.101 0.000 4.057 215 I HA 0.523 4.700 4.170 0.012 0.000 0.334 215 I C 0.066 176.159 176.117 -0.040 0.000 1.308 215 I CA -0.372 60.899 61.300 -0.050 0.000 1.125 215 I CB 0.276 38.254 38.000 -0.038 0.000 1.034 215 I HN -0.035 nan 8.210 nan 0.000 0.401 216 I N 2.841 123.354 120.570 -0.095 0.000 2.436 216 I HA 0.435 4.613 4.170 0.012 0.000 0.289 216 I C -0.008 176.089 176.117 -0.033 0.000 1.010 216 I CA -0.190 61.092 61.300 -0.031 0.000 1.098 216 I CB 1.623 39.623 38.000 0.001 0.000 1.266 216 I HN 0.203 nan 8.210 nan 0.000 0.434 217 T N 2.867 117.442 114.554 0.036 0.000 2.906 217 T HA 0.739 5.096 4.350 0.012 0.000 0.295 217 T C -0.716 173.977 174.700 -0.011 0.000 1.075 217 T CA -0.901 61.184 62.100 -0.024 0.000 1.005 217 T CB 3.169 72.011 68.868 -0.044 0.000 1.136 217 T HN 0.618 nan 8.240 nan 0.000 0.498 218 K N 0.845 121.158 120.400 -0.145 0.000 2.523 218 K HA 0.552 4.879 4.320 0.012 0.000 0.257 218 K C -2.095 174.459 176.600 -0.077 0.000 0.932 218 K CA -0.829 55.466 56.287 0.013 0.000 0.812 218 K CB 1.955 34.543 32.500 0.148 0.000 1.326 218 K HN 0.741 nan 8.250 nan 0.000 0.433 219 Y N 0.616 121.124 120.300 0.346 0.000 2.462 219 Y HA 0.507 5.064 4.550 0.011 0.000 0.346 219 Y C 0.211 176.109 175.900 -0.004 0.000 0.976 219 Y CA -0.770 57.444 58.100 0.190 0.000 1.044 219 Y CB 2.217 40.727 38.460 0.084 0.000 1.230 219 Y HN 0.712 nan 8.280 nan 0.000 0.455 220 A N 1.897 124.488 122.820 -0.382 0.000 2.425 220 A HA 0.141 4.468 4.320 0.012 0.000 0.242 220 A C 1.187 178.638 177.584 -0.221 0.000 1.077 220 A CA -0.315 51.344 52.037 -0.630 0.000 0.781 220 A CB 0.355 18.748 19.000 -1.011 0.000 1.020 220 A HN 0.880 nan 8.150 nan 0.000 0.494 221 E N 1.142 121.256 120.200 -0.143 0.000 2.160 221 E HA -0.166 4.191 4.350 0.012 0.000 0.195 221 E C 2.320 178.840 176.600 -0.133 0.000 0.991 221 E CA 1.700 58.053 56.400 -0.080 0.000 0.810 221 E CB -0.442 29.236 29.700 -0.038 0.000 0.742 221 E HN 0.875 nan 8.360 nan 0.000 0.466 222 S N 0.274 115.862 115.700 -0.187 0.000 2.469 222 S HA -0.099 4.378 4.470 0.012 0.000 0.238 222 S C 1.880 176.294 174.600 -0.310 0.000 0.998 222 S CA 1.204 59.279 58.200 -0.208 0.000 0.957 222 S CB -0.247 62.834 63.200 -0.198 0.000 0.764 222 S HN 0.176 nan 8.310 nan 0.000 0.514 223 V N -3.740 115.945 119.914 -0.381 0.000 3.398 223 V HA 0.458 4.585 4.120 0.012 0.000 0.298 223 V C 0.253 176.117 176.094 -0.384 0.000 1.496 223 V CA -0.726 61.201 62.300 -0.622 0.000 1.044 223 V CB -0.510 30.637 31.823 -1.127 0.000 0.880 223 V HN 0.168 nan 8.190 nan 0.000 0.443 224 K N 1.407 121.672 120.400 -0.225 0.000 2.448 224 K HA 0.426 4.753 4.320 0.012 0.000 0.278 224 K C 1.371 177.864 176.600 -0.179 0.000 1.009 224 K CA 1.197 57.373 56.287 -0.185 0.000 0.995 224 K CB 0.565 33.029 32.500 -0.060 0.000 0.917 224 K HN 0.750 nan 8.250 nan 0.000 0.481 225 G N 3.106 111.784 108.800 -0.203 0.000 2.234 225 G HA2 -0.319 3.648 3.960 0.012 0.000 0.260 225 G HA3 -0.319 3.648 3.960 0.012 0.000 0.260 225 G C 0.834 175.675 174.900 -0.098 0.000 0.987 225 G CA 0.603 45.626 45.100 -0.129 0.000 0.625 225 G HN 0.713 nan 8.290 nan 0.000 0.532 226 R N -1.549 118.894 120.500 -0.096 0.000 2.276 226 R HA 0.417 4.765 4.340 0.012 0.000 0.195 226 R C 0.234 176.690 176.300 0.261 0.000 0.908 226 R CA 0.144 56.274 56.100 0.049 0.000 1.083 226 R CB 0.363 30.687 30.300 0.039 0.000 1.182 226 R HN 0.230 nan 8.270 nan 0.000 0.608 227 F N 0.804 120.635 119.950 -0.198 0.000 2.470 227 F HA 0.459 4.993 4.527 0.011 0.000 0.329 227 F C 0.133 175.803 175.800 -0.216 0.000 1.072 227 F CA -1.169 56.741 58.000 -0.150 0.000 0.989 227 F CB 1.954 40.931 39.000 -0.039 0.000 1.193 227 F HN -0.283 nan 8.300 nan 0.000 0.481 228 T N 3.931 118.566 114.554 0.135 0.000 2.881 228 T HA 0.463 4.820 4.350 0.012 0.000 0.291 228 T C -0.492 174.402 174.700 0.324 0.000 0.990 228 T CA -0.399 61.832 62.100 0.219 0.000 0.976 228 T CB 1.430 70.357 68.868 0.098 0.000 0.970 228 T HN 0.476 nan 8.240 nan 0.000 0.438 229 I N 3.653 124.529 120.570 0.509 0.000 2.440 229 I HA 0.647 4.824 4.170 0.012 0.000 0.294 229 I C 0.031 176.333 176.117 0.309 0.000 0.995 229 I CA 0.130 61.663 61.300 0.388 0.000 1.306 229 I CB 0.734 38.957 38.000 0.371 0.000 1.407 229 I HN 0.834 nan 8.210 nan 0.000 0.501 230 S N 6.992 122.894 115.700 0.336 0.000 2.625 230 S HA 0.744 5.221 4.470 0.012 0.000 0.271 230 S C -1.031 173.793 174.600 0.375 0.000 1.161 230 S CA -1.053 57.322 58.200 0.293 0.000 0.820 230 S CB 2.164 65.512 63.200 0.248 0.000 1.137 230 S HN 0.871 nan 8.310 nan 0.000 0.470 231 R N -0.021 120.673 120.500 0.324 0.000 2.707 231 R HA 0.680 5.027 4.340 0.012 0.000 0.272 231 R C -2.328 174.171 176.300 0.332 0.000 1.011 231 R CA -0.689 55.615 56.100 0.340 0.000 0.893 231 R CB 1.556 32.014 30.300 0.263 0.000 1.233 231 R HN 0.591 nan 8.270 nan 0.000 0.464 232 D N 1.208 121.809 120.400 0.335 0.000 2.462 232 D HA 0.233 4.880 4.640 0.012 0.000 0.245 232 D C -0.350 176.070 176.300 0.200 0.000 1.122 232 D CA -0.548 53.600 54.000 0.246 0.000 0.864 232 D CB 1.325 42.288 40.800 0.272 0.000 1.098 232 D HN 0.523 nan 8.370 nan 0.000 0.541 233 N N 2.165 120.994 118.700 0.215 0.000 2.396 233 N HA -0.056 4.691 4.740 0.012 0.000 0.180 233 N C 1.471 177.049 175.510 0.114 0.000 1.028 233 N CA 0.739 53.943 53.050 0.258 0.000 0.893 233 N CB 0.166 38.765 38.487 0.186 0.000 0.967 233 N HN 0.531 nan 8.380 nan 0.000 0.440 234 A N 0.725 123.583 122.820 0.063 0.000 1.968 234 A HA -0.017 4.310 4.320 0.012 0.000 0.217 234 A C 1.960 179.530 177.584 -0.024 0.000 1.169 234 A CA 1.102 53.151 52.037 0.020 0.000 0.638 234 A CB -0.027 18.988 19.000 0.025 0.000 0.812 234 A HN 0.159 nan 8.150 nan 0.000 0.446 235 K N -1.260 119.117 120.400 -0.038 0.000 2.367 235 K HA 0.080 4.407 4.320 0.012 0.000 0.194 235 K C -0.361 176.088 176.600 -0.252 0.000 1.027 235 K CA 0.163 56.396 56.287 -0.091 0.000 1.075 235 K CB 0.259 32.747 32.500 -0.020 0.000 0.845 235 K HN 0.376 nan 8.250 nan 0.000 0.529 236 N N 1.495 119.956 118.700 -0.398 0.000 2.738 236 N HA -0.127 4.620 4.740 0.012 0.000 0.249 236 N C -1.457 173.354 175.510 -1.166 0.000 1.047 236 N CA 1.130 53.549 53.050 -1.052 0.000 0.707 236 N CB -1.329 36.702 38.487 -0.761 0.000 0.937 236 N HN 0.089 nan 8.380 nan 0.000 0.545 237 T N 0.013 114.124 114.554 -0.739 0.000 2.863 237 T HA 0.666 5.023 4.350 0.012 0.000 0.285 237 T C -0.238 174.219 174.700 -0.405 0.000 1.009 237 T CA -0.631 61.131 62.100 -0.563 0.000 0.989 237 T CB 2.367 70.952 68.868 -0.472 0.000 1.004 237 T HN 0.166 nan 8.240 nan 0.000 0.455 238 L N 2.627 123.647 121.223 -0.339 0.000 2.334 238 L HA 0.741 5.088 4.340 0.012 0.000 0.273 238 L C -1.821 174.941 176.870 -0.180 0.000 1.013 238 L CA -0.604 54.193 54.840 -0.071 0.000 0.816 238 L CB 1.105 43.210 42.059 0.076 0.000 1.278 238 L HN 0.625 nan 8.230 nan 0.000 0.431 239 Y N 4.014 124.595 120.300 0.469 0.000 2.512 239 Y HA 0.689 5.246 4.550 0.012 0.000 0.348 239 Y C -0.994 175.079 175.900 0.289 0.000 0.990 239 Y CA -0.846 57.461 58.100 0.346 0.000 1.033 239 Y CB 2.006 40.557 38.460 0.153 0.000 1.259 239 Y HN 0.466 nan 8.280 nan 0.000 0.461 240 L N 2.967 124.171 121.223 -0.031 0.000 2.415 240 L HA 0.501 4.848 4.340 0.012 0.000 0.268 240 L C -1.051 175.579 176.870 -0.400 0.000 0.984 240 L CA -0.665 53.903 54.840 -0.454 0.000 0.853 240 L CB 1.442 42.663 42.059 -1.397 0.000 1.215 240 L HN 0.651 nan 8.230 nan 0.000 0.419 241 Q N 4.966 124.624 119.800 -0.236 0.000 2.294 241 Q HA 0.555 4.902 4.340 0.012 0.000 0.257 241 Q C -1.338 174.403 176.000 -0.432 0.000 0.955 241 Q CA 0.433 56.079 55.803 -0.262 0.000 0.936 241 Q CB 0.942 29.607 28.738 -0.123 0.000 1.188 241 Q HN 0.657 nan 8.270 nan 0.000 0.420 242 M N 4.152 123.408 119.600 -0.574 0.000 2.125 242 M HA 0.482 4.969 4.480 0.012 0.000 0.321 242 M C -0.755 175.365 176.300 -0.300 0.000 0.983 242 M CA -0.726 54.100 55.300 -0.789 0.000 0.934 242 M CB 1.424 33.341 32.600 -1.138 0.000 1.542 242 M HN 0.472 nan 8.290 nan 0.000 0.424 243 N N 0.506 119.163 118.700 -0.072 0.000 2.471 243 N HA 0.429 5.176 4.740 0.012 0.000 0.288 243 N C -0.333 175.209 175.510 0.053 0.000 1.220 243 N CA -0.432 52.607 53.050 -0.018 0.000 0.893 243 N CB 1.770 40.248 38.487 -0.014 0.000 1.256 243 N HN 0.680 nan 8.380 nan 0.000 0.534 244 S N -0.229 115.482 115.700 0.018 0.000 3.550 244 S HA -0.182 4.295 4.470 0.012 0.000 0.372 244 S C 0.179 174.810 174.600 0.053 0.000 0.966 244 S CA 0.163 58.378 58.200 0.026 0.000 1.229 244 S CB -1.626 61.587 63.200 0.021 0.000 0.917 244 S HN 0.372 nan 8.310 nan 0.000 0.496 245 L N 1.471 122.721 121.223 0.045 0.000 2.426 245 L HA 0.390 4.738 4.340 0.012 0.000 0.271 245 L C 1.169 178.068 176.870 0.047 0.000 1.169 245 L CA 0.327 55.208 54.840 0.068 0.000 0.836 245 L CB 0.663 42.735 42.059 0.022 0.000 1.112 245 L HN 0.555 nan 8.230 nan 0.000 0.465 246 T N -2.100 112.490 114.554 0.060 0.000 2.916 246 T HA 0.174 4.531 4.350 0.012 0.000 0.292 246 T C 0.724 175.449 174.700 0.043 0.000 1.064 246 T CA -0.531 61.591 62.100 0.036 0.000 1.011 246 T CB 1.655 70.536 68.868 0.022 0.000 1.152 246 T HN 0.382 nan 8.240 nan 0.000 0.510 247 S N -0.186 115.531 115.700 0.030 0.000 2.402 247 S HA -0.142 4.335 4.470 0.012 0.000 0.233 247 S C 1.498 176.123 174.600 0.041 0.000 1.030 247 S CA 1.860 60.079 58.200 0.032 0.000 1.003 247 S CB -0.667 62.545 63.200 0.021 0.000 0.813 247 S HN 0.805 nan 8.310 nan 0.000 0.477 248 E N 0.461 120.682 120.200 0.035 0.000 2.478 248 E HA -0.021 4.337 4.350 0.012 0.000 0.198 248 E C 0.890 177.524 176.600 0.058 0.000 1.046 248 E CA 0.555 56.974 56.400 0.031 0.000 0.870 248 E CB 0.048 29.753 29.700 0.009 0.000 0.818 248 E HN 0.473 nan 8.360 nan 0.000 0.527 249 D N 0.507 120.970 120.400 0.104 0.000 2.339 249 D HA -0.011 4.636 4.640 0.012 0.000 0.217 249 D C -0.008 176.441 176.300 0.248 0.000 1.050 249 D CA 0.366 54.492 54.000 0.210 0.000 0.856 249 D CB 0.236 41.204 40.800 0.279 0.000 0.922 249 D HN 0.002 nan 8.370 nan 0.000 0.518 250 T N 1.541 116.182 114.554 0.145 0.000 2.867 250 T HA 0.412 4.769 4.350 0.012 0.000 0.297 250 T C 0.229 174.992 174.700 0.106 0.000 0.989 250 T CA 0.104 62.282 62.100 0.130 0.000 1.159 250 T CB 0.876 69.788 68.868 0.073 0.000 0.928 250 T HN 0.180 nan 8.240 nan 0.000 0.538 251 A N 2.927 125.823 122.820 0.126 0.000 2.522 251 A HA 0.515 4.842 4.320 0.012 0.000 0.294 251 A C -1.103 176.487 177.584 0.011 0.000 1.001 251 A CA -0.866 51.165 52.037 -0.009 0.000 0.642 251 A CB 0.634 19.493 19.000 -0.235 0.000 1.326 251 A HN 0.569 nan 8.150 nan 0.000 0.435 252 V N 1.674 121.544 119.914 -0.075 0.000 2.432 252 V HA 0.383 4.510 4.120 0.012 0.000 0.271 252 V C -0.788 175.110 176.094 -0.327 0.000 1.046 252 V CA 0.122 62.331 62.300 -0.153 0.000 0.945 252 V CB 0.190 31.893 31.823 -0.198 0.000 0.992 252 V HN 0.645 nan 8.190 nan 0.000 0.471 253 Y N 4.637 124.806 120.300 -0.219 0.000 2.323 253 Y HA 0.604 5.161 4.550 0.011 0.000 0.331 253 Y C -0.233 175.597 175.900 -0.116 0.000 1.092 253 Y CA -0.420 57.660 58.100 -0.032 0.000 1.150 253 Y CB 1.186 39.673 38.460 0.044 0.000 1.200 253 Y HN 0.532 nan 8.280 nan 0.000 0.472 254 Y N 1.056 121.588 120.300 0.386 0.000 2.499 254 Y HA 0.520 5.074 4.550 0.008 0.000 0.347 254 Y C -0.170 175.789 175.900 0.098 0.000 0.987 254 Y CA -1.529 56.711 58.100 0.233 0.000 1.044 254 Y CB 1.369 39.881 38.460 0.087 0.000 1.245 254 Y HN 0.705 nan 8.280 nan 0.000 0.461 255 c N 0.801 119.351 118.600 -0.084 0.000 2.365 255 c HA 0.998 5.575 4.570 0.012 0.000 0.351 255 c C 0.066 174.080 174.090 -0.127 0.000 1.240 255 c CA -0.634 55.390 56.329 -0.509 0.000 2.062 255 c CB -0.090 41.925 42.510 -0.826 0.000 2.387 255 c HN 0.986 nan 8.230 nan 0.000 0.537 256 A N 2.915 125.690 122.820 -0.074 0.000 2.515 256 A HA 0.805 5.132 4.320 0.012 0.000 0.298 256 A C -0.819 176.852 177.584 0.145 0.000 1.059 256 A CA -0.586 51.483 52.037 0.054 0.000 0.698 256 A CB 1.239 20.290 19.000 0.086 0.000 1.289 256 A HN 1.058 nan 8.150 nan 0.000 0.404 257 K N 1.139 121.575 120.400 0.060 0.000 2.156 257 K HA 0.430 4.757 4.320 0.012 0.000 0.254 257 K C -0.896 175.734 176.600 0.050 0.000 0.950 257 K CA -0.275 56.036 56.287 0.040 0.000 0.849 257 K CB 0.780 33.060 32.500 -0.366 0.000 1.100 257 K HN 0.653 nan 8.250 nan 0.000 0.434 258 D N 1.871 122.362 120.400 0.152 0.000 2.811 258 D HA -0.247 4.400 4.640 0.012 0.000 0.231 258 D C -0.501 175.717 176.300 -0.137 0.000 1.157 258 D CA 0.767 54.793 54.000 0.043 0.000 0.716 258 D CB -0.740 40.063 40.800 0.006 0.000 1.077 258 D HN 0.576 nan 8.370 nan 0.000 0.428 259 W N 0.450 121.400 121.300 -0.584 0.000 2.293 259 W HA 0.113 4.778 4.660 0.009 0.000 0.342 259 W C 1.241 177.439 176.519 -0.535 0.000 1.274 259 W CA 1.516 58.430 57.345 -0.718 0.000 1.290 259 W CB 0.271 28.953 29.460 -1.296 0.000 1.176 259 W HN 0.387 nan 8.180 nan 0.000 0.570 260 A N 2.747 124.834 122.820 -1.222 0.000 2.887 260 A HA -0.244 4.083 4.320 0.012 0.000 0.257 260 A C 0.186 177.484 177.584 -0.477 0.000 1.372 260 A CA 1.682 53.216 52.037 -0.837 0.000 0.879 260 A CB -2.345 16.299 19.000 -0.593 0.000 1.082 260 A HN 1.119 nan 8.150 nan 0.000 0.703 261 T N -5.271 109.036 114.554 -0.411 0.000 2.864 261 T HA 0.663 5.020 4.350 0.012 0.000 0.289 261 T C 1.229 175.786 174.700 -0.239 0.000 1.082 261 T CA 0.282 62.224 62.100 -0.263 0.000 1.009 261 T CB 1.375 70.134 68.868 -0.182 0.000 1.234 261 T HN 1.504 nan 8.240 nan 0.000 0.526 262 G N -0.177 108.520 108.800 -0.172 0.000 2.559 262 G HA2 0.076 4.043 3.960 0.012 0.000 0.216 262 G HA3 0.076 4.043 3.960 0.012 0.000 0.216 262 G C 0.909 175.738 174.900 -0.118 0.000 1.126 262 G CA 0.149 45.164 45.100 -0.141 0.000 0.778 262 G HN 0.533 nan 8.290 nan 0.000 0.543 263 L N 1.006 122.163 121.223 -0.110 0.000 2.591 263 L HA 0.414 4.761 4.340 0.012 0.000 0.228 263 L C 1.814 178.622 176.870 -0.103 0.000 1.133 263 L CA -0.447 54.341 54.840 -0.086 0.000 0.880 263 L CB -0.308 41.721 42.059 -0.049 0.000 1.033 263 L HN 0.155 nan 8.230 nan 0.000 0.450 264 A N 0.569 123.305 122.820 -0.139 0.000 2.567 264 A HA 0.254 4.581 4.320 0.012 0.000 0.240 264 A C 0.414 177.952 177.584 -0.078 0.000 1.053 264 A CA 0.536 52.498 52.037 -0.124 0.000 0.755 264 A CB -0.113 18.745 19.000 -0.236 0.000 0.978 264 A HN 0.297 nan 8.150 nan 0.000 0.507 265 K N 1.425 121.797 120.400 -0.046 0.000 2.498 265 K HA 0.495 4.822 4.320 0.012 0.000 0.254 265 K C -0.874 175.727 176.600 0.002 0.000 0.933 265 K CA -0.748 55.514 56.287 -0.043 0.000 0.806 265 K CB 2.608 35.047 32.500 -0.101 0.000 1.301 265 K HN 0.895 nan 8.250 nan 0.000 0.432 266 K N -0.374 120.036 120.400 0.018 0.000 2.509 266 K HA 0.586 4.913 4.320 0.012 0.000 0.266 266 K C -0.067 176.585 176.600 0.087 0.000 0.987 266 K CA -1.102 55.215 56.287 0.051 0.000 0.868 266 K CB 1.621 34.141 32.500 0.034 0.000 1.421 266 K HN 0.563 nan 8.250 nan 0.000 0.444 267 G N 0.158 109.052 108.800 0.156 0.000 2.570 267 G HA2 0.010 3.977 3.960 0.012 0.000 0.276 267 G HA3 0.010 3.977 3.960 0.012 0.000 0.276 267 G C 0.218 175.283 174.900 0.274 0.000 1.346 267 G CA -0.298 44.906 45.100 0.174 0.000 1.034 267 G HN 0.601 nan 8.290 nan 0.000 0.512 268 Q N -0.381 119.545 119.800 0.210 0.000 2.389 268 Q HA 0.193 4.540 4.340 0.012 0.000 0.204 268 Q C 1.262 177.394 176.000 0.221 0.000 0.944 268 Q CA 0.936 56.876 55.803 0.227 0.000 0.908 268 Q CB 0.144 28.959 28.738 0.128 0.000 1.002 268 Q HN 1.096 nan 8.270 nan 0.000 0.493 269 G N 0.246 109.108 108.800 0.103 0.000 2.619 269 G HA2 -0.162 3.805 3.960 0.012 0.000 0.686 269 G HA3 -0.162 3.805 3.960 0.012 0.000 0.686 269 G C -0.888 173.942 174.900 -0.117 0.000 1.256 269 G CA -0.228 44.712 45.100 -0.268 0.000 0.826 269 G HN 0.074 nan 8.290 nan 0.000 0.619 270 T N -0.263 114.227 114.554 -0.106 0.000 2.881 270 T HA 0.573 4.930 4.350 0.012 0.000 0.290 270 T C -0.058 174.643 174.700 0.001 0.000 1.000 270 T CA -0.162 61.929 62.100 -0.014 0.000 0.978 270 T CB 1.584 70.476 68.868 0.039 0.000 0.997 270 T HN 0.982 nan 8.240 nan 0.000 0.443 271 Q N 3.430 123.232 119.800 0.003 0.000 2.296 271 Q HA 0.507 4.854 4.340 0.012 0.000 0.262 271 Q C -1.232 174.794 176.000 0.044 0.000 0.981 271 Q CA -0.132 55.689 55.803 0.030 0.000 0.905 271 Q CB 0.697 29.445 28.738 0.017 0.000 1.186 271 Q HN 0.489 nan 8.270 nan 0.000 0.399 272 V N 4.786 124.764 119.914 0.106 0.000 2.378 272 V HA 0.433 4.560 4.120 0.012 0.000 0.288 272 V C -0.544 175.597 176.094 0.079 0.000 1.016 272 V CA -0.633 61.703 62.300 0.061 0.000 0.840 272 V CB 1.826 33.658 31.823 0.016 0.000 0.994 272 V HN 0.889 nan 8.190 nan 0.000 0.431 273 T N 4.696 119.270 114.554 0.034 0.000 2.772 273 T HA 0.478 4.835 4.350 0.012 0.000 0.288 273 T C -0.294 174.418 174.700 0.021 0.000 0.994 273 T CA -0.352 61.769 62.100 0.034 0.000 0.951 273 T CB 1.443 70.325 68.868 0.023 0.000 0.933 273 T HN 0.298 nan 8.240 nan 0.000 0.447 274 V N 3.462 123.395 119.914 0.032 0.000 2.333 274 V HA 0.681 4.808 4.120 0.012 0.000 0.274 274 V C 0.108 176.212 176.094 0.018 0.000 1.028 274 V CA -0.345 61.968 62.300 0.022 0.000 0.851 274 V CB 1.145 32.989 31.823 0.034 0.000 1.000 274 V HN 0.897 nan 8.190 nan 0.000 0.456 275 S N 3.260 118.965 115.700 0.009 0.000 2.543 275 S HA 0.596 5.073 4.470 0.012 0.000 0.271 275 S C -0.456 174.146 174.600 0.003 0.000 1.148 275 S CA -0.319 57.886 58.200 0.008 0.000 0.914 275 S CB 2.107 65.312 63.200 0.008 0.000 1.096 275 S HN 0.757 nan 8.310 nan 0.000 0.471 276 S N 0.000 115.702 115.700 0.003 0.000 2.498 276 S HA 0.000 4.477 4.470 0.012 0.000 0.327 276 S CA 0.000 58.200 58.200 0.001 0.000 1.107 276 S CB 0.000 63.201 63.200 0.002 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517