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 2otw_1_C DATA FIRST_RESID 0 DATA SEQUENCE MQLVLTQSSS ASFSLGASAK LTcTLSSQHS TYTIEWYQQQ PLKPPKYVME DATA SEQUENCE LKKDGSHSTG DGIPDRFSGS SSGADRYLSI SNIQPEDEAI YIcGVGDTIK DATA SEQUENCE EQFVYVFGGG TKVTV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.371 176.300 0.118 0.000 1.140 0 M CA 0.000 55.330 55.300 0.050 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 1 Q N 1.983 121.815 119.800 0.054 0.000 2.421 1 Q HA 0.444 4.783 4.340 -0.002 0.000 0.255 1 Q C -0.700 175.242 176.000 -0.097 0.000 1.013 1 Q CA -0.254 55.547 55.803 -0.003 0.000 0.895 1 Q CB 1.414 30.134 28.738 -0.029 0.000 1.271 1 Q HN 0.662 nan 8.270 nan 0.000 0.460 2 L N 3.666 124.692 121.223 -0.328 0.000 2.369 2 L HA 0.292 4.631 4.340 -0.002 0.000 0.279 2 L C -0.776 175.889 176.870 -0.341 0.000 1.108 2 L CA -0.503 53.934 54.840 -0.673 0.000 0.852 2 L CB 0.290 41.867 42.059 -0.803 0.000 1.169 2 L HN 0.487 nan 8.230 nan 0.000 0.452 3 V N 3.415 123.168 119.914 -0.268 0.000 2.925 3 V HA 0.583 4.702 4.120 -0.002 0.000 0.311 3 V C -0.852 175.148 176.094 -0.157 0.000 1.104 3 V CA -0.906 61.296 62.300 -0.164 0.000 0.954 3 V CB 2.111 33.879 31.823 -0.091 0.000 1.022 3 V HN 0.616 nan 8.190 nan 0.000 0.427 4 L N 2.721 123.870 121.223 -0.123 0.000 2.341 4 L HA 0.778 5.117 4.340 -0.002 0.000 0.278 4 L C -0.206 176.633 176.870 -0.052 0.000 1.005 4 L CA -0.284 54.489 54.840 -0.111 0.000 0.818 4 L CB 2.443 44.418 42.059 -0.140 0.000 1.259 4 L HN 0.861 nan 8.230 nan 0.000 0.418 5 T N 1.927 116.457 114.554 -0.040 0.000 2.812 5 T HA 0.483 4.831 4.350 -0.002 0.000 0.282 5 T C -0.544 174.170 174.700 0.022 0.000 0.990 5 T CA -0.735 61.364 62.100 -0.002 0.000 0.960 5 T CB 1.904 70.772 68.868 -0.001 0.000 0.948 5 T HN 0.465 nan 8.240 nan 0.000 0.438 6 Q N 1.117 120.953 119.800 0.060 0.000 2.297 6 Q HA 0.632 4.971 4.340 -0.002 0.000 0.269 6 Q C 0.070 176.140 176.000 0.117 0.000 1.051 6 Q CA -1.082 54.788 55.803 0.112 0.000 0.869 6 Q CB 1.700 30.535 28.738 0.162 0.000 1.346 6 Q HN 0.813 nan 8.270 nan 0.000 0.457 7 S N 0.145 115.932 115.700 0.146 0.000 2.589 7 S HA 0.195 4.664 4.470 -0.002 0.000 0.265 7 S C 0.105 174.783 174.600 0.129 0.000 1.342 7 S CA -0.774 57.504 58.200 0.131 0.000 1.005 7 S CB 0.679 63.968 63.200 0.148 0.000 0.909 7 S HN 0.479 nan 8.310 nan 0.000 0.555 8 S N 1.631 117.396 115.700 0.109 0.000 2.579 8 S HA 0.207 4.675 4.470 -0.002 0.000 0.275 8 S C 0.320 174.993 174.600 0.123 0.000 1.345 8 S CA -0.656 57.603 58.200 0.098 0.000 1.031 8 S CB 0.315 63.557 63.200 0.071 0.000 0.892 8 S HN 0.717 nan 8.310 nan 0.000 0.529 9 S N 2.072 117.842 115.700 0.116 0.000 2.498 9 S HA 0.463 4.932 4.470 -0.002 0.000 0.281 9 S C 0.201 174.875 174.600 0.123 0.000 1.265 9 S CA -0.536 57.746 58.200 0.138 0.000 1.071 9 S CB 0.193 63.461 63.200 0.113 0.000 0.894 9 S HN 0.843 nan 8.310 nan 0.000 0.491 10 A N 3.251 126.184 122.820 0.187 0.000 2.454 10 A HA 0.770 5.088 4.320 -0.002 0.000 0.302 10 A C -0.153 177.505 177.584 0.125 0.000 1.079 10 A CA -0.761 51.323 52.037 0.078 0.000 0.731 10 A CB 1.382 20.358 19.000 -0.041 0.000 1.299 10 A HN 0.611 nan 8.150 nan 0.000 0.413 11 S N 0.112 115.760 115.700 -0.087 0.000 2.585 11 S HA 0.810 5.279 4.470 -0.002 0.000 0.277 11 S C -1.047 173.401 174.600 -0.254 0.000 1.241 11 S CA 0.030 58.233 58.200 0.004 0.000 1.041 11 S CB 0.314 63.504 63.200 -0.016 0.000 0.987 11 S HN 0.421 nan 8.310 nan 0.000 0.512 12 F N 0.248 120.203 119.950 0.008 0.000 2.603 12 F HA 0.472 4.998 4.527 -0.002 0.000 0.317 12 F C 0.410 176.206 175.800 -0.007 0.000 1.066 12 F CA -0.837 57.159 58.000 -0.006 0.000 0.941 12 F CB 1.637 40.626 39.000 -0.018 0.000 1.291 12 F HN 0.357 nan 8.300 nan 0.000 0.472 13 S N 1.957 117.751 115.700 0.157 0.000 2.554 13 S HA 0.490 4.958 4.470 -0.002 0.000 0.278 13 S C -0.452 174.197 174.600 0.081 0.000 1.242 13 S CA -0.709 57.541 58.200 0.083 0.000 1.051 13 S CB 1.277 64.500 63.200 0.038 0.000 0.986 13 S HN 0.633 nan 8.310 nan 0.000 0.502 14 L N 2.659 123.912 121.223 0.049 0.000 2.506 14 L HA 0.374 4.712 4.340 -0.002 0.000 0.281 14 L C 1.328 178.206 176.870 0.013 0.000 1.228 14 L CA 1.353 56.209 54.840 0.026 0.000 0.850 14 L CB -0.136 41.933 42.059 0.017 0.000 1.110 14 L HN 0.960 nan 8.230 nan 0.000 0.496 15 G N 2.379 111.174 108.800 -0.008 0.000 2.396 15 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.242 15 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.242 15 G C 0.575 175.464 174.900 -0.018 0.000 1.069 15 G CA 0.427 45.516 45.100 -0.018 0.000 0.633 15 G HN 1.281 nan 8.290 nan 0.000 0.517 16 A N -0.071 122.755 122.820 0.010 0.000 2.407 16 A HA 0.637 4.956 4.320 -0.002 0.000 0.257 16 A C 0.762 178.345 177.584 -0.002 0.000 1.131 16 A CA 1.458 53.515 52.037 0.033 0.000 0.803 16 A CB 0.245 19.309 19.000 0.106 0.000 1.083 16 A HN 1.261 nan 8.150 nan 0.000 0.512 17 S N -1.158 114.552 115.700 0.017 0.000 2.513 17 S HA 0.709 5.178 4.470 -0.002 0.000 0.299 17 S C -0.185 174.407 174.600 -0.013 0.000 1.087 17 S CA 0.109 58.276 58.200 -0.055 0.000 1.012 17 S CB 1.708 64.870 63.200 -0.063 0.000 1.044 17 S HN 1.329 nan 8.310 nan 0.000 0.485 18 A N 2.083 124.785 122.820 -0.198 0.000 2.387 18 A HA 0.904 5.223 4.320 -0.002 0.000 0.303 18 A C -0.766 176.697 177.584 -0.203 0.000 1.145 18 A CA -0.780 51.109 52.037 -0.247 0.000 0.801 18 A CB 1.400 19.822 19.000 -0.962 0.000 1.342 18 A HN 0.684 nan 8.150 nan 0.000 0.440 19 K N 1.493 121.828 120.400 -0.107 0.000 2.793 19 K HA 0.399 4.718 4.320 -0.002 0.000 0.269 19 K C -1.808 174.791 176.600 -0.003 0.000 1.124 19 K CA -0.425 55.816 56.287 -0.077 0.000 1.074 19 K CB 0.316 32.803 32.500 -0.022 0.000 1.322 19 K HN 0.514 nan 8.250 nan 0.000 0.532 20 L N 1.778 122.932 121.223 -0.115 0.000 2.418 20 L HA 0.431 4.770 4.340 -0.002 0.000 0.265 20 L C 0.454 177.380 176.870 0.093 0.000 1.143 20 L CA 0.214 55.036 54.840 -0.029 0.000 0.809 20 L CB 1.471 43.430 42.059 -0.167 0.000 1.124 20 L HN 0.449 nan 8.230 nan 0.000 0.456 21 T N 0.423 115.092 114.554 0.192 0.000 2.863 21 T HA 0.441 4.789 4.350 -0.002 0.000 0.285 21 T C -1.074 173.759 174.700 0.221 0.000 1.009 21 T CA -0.404 61.793 62.100 0.161 0.000 0.989 21 T CB 1.515 70.439 68.868 0.094 0.000 1.004 21 T HN 0.656 nan 8.240 nan 0.000 0.455 22 c N 3.496 122.176 118.600 0.134 0.000 2.383 22 c HA 0.636 5.205 4.570 -0.002 0.000 0.330 22 c C -0.012 174.026 174.090 -0.086 0.000 1.168 22 c CA -0.314 56.026 56.329 0.019 0.000 1.374 22 c CB -0.704 41.710 42.510 -0.160 0.000 2.014 22 c HN 0.928 nan 8.230 nan 0.000 0.439 23 T N 7.163 121.676 114.554 -0.070 0.000 2.744 23 T HA 0.403 4.752 4.350 -0.002 0.000 0.291 23 T C -0.061 174.588 174.700 -0.086 0.000 0.957 23 T CA -0.073 61.981 62.100 -0.077 0.000 1.002 23 T CB 0.666 69.508 68.868 -0.042 0.000 0.919 23 T HN 0.596 nan 8.240 nan 0.000 0.468 24 L N 3.288 124.456 121.223 -0.092 0.000 2.371 24 L HA 0.301 4.640 4.340 -0.002 0.000 0.272 24 L C 1.121 177.948 176.870 -0.071 0.000 1.124 24 L CA -0.690 54.084 54.840 -0.109 0.000 0.816 24 L CB 0.821 42.817 42.059 -0.105 0.000 1.129 24 L HN 0.747 nan 8.230 nan 0.000 0.448 25 S N 0.617 116.273 115.700 -0.072 0.000 2.558 25 S HA -0.058 4.411 4.470 -0.002 0.000 0.291 25 S C 1.339 175.948 174.600 0.014 0.000 1.306 25 S CA -0.196 57.999 58.200 -0.007 0.000 1.056 25 S CB 0.937 64.157 63.200 0.034 0.000 0.836 25 S HN 0.805 nan 8.310 nan 0.000 0.504 26 S N 1.724 117.420 115.700 -0.008 0.000 2.381 26 S HA -0.374 4.095 4.470 -0.002 0.000 0.230 26 S C 1.732 176.285 174.600 -0.079 0.000 1.052 26 S CA 1.593 59.775 58.200 -0.031 0.000 1.068 26 S CB -0.978 62.206 63.200 -0.028 0.000 0.918 26 S HN 0.877 nan 8.310 nan 0.000 0.448 27 Q N 0.851 120.565 119.800 -0.144 0.000 2.439 27 Q HA -0.151 4.188 4.340 -0.002 0.000 0.211 27 Q C 0.209 175.818 176.000 -0.653 0.000 0.978 27 Q CA 1.271 56.845 55.803 -0.382 0.000 0.897 27 Q CB -0.073 28.367 28.738 -0.497 0.000 0.956 27 Q HN 0.932 nan 8.270 nan 0.000 0.483 28 H N -2.003 116.931 119.070 -0.226 0.000 2.575 28 H HA 0.154 4.709 4.556 -0.002 0.000 0.256 28 H C 1.179 176.390 175.328 -0.194 0.000 1.162 28 H CA 0.413 56.206 56.048 -0.425 0.000 0.969 28 H CB 0.617 29.692 29.762 -1.146 0.000 1.796 28 H HN 0.197 nan 8.280 nan 0.000 0.607 29 S N -0.350 115.350 115.700 -0.001 0.000 2.528 29 S HA -0.176 4.292 4.470 -0.002 0.000 0.244 29 S C 1.698 176.352 174.600 0.090 0.000 0.982 29 S CA 1.355 59.572 58.200 0.030 0.000 0.953 29 S CB -0.548 62.659 63.200 0.012 0.000 0.754 29 S HN 0.576 nan 8.310 nan 0.000 0.529 30 T N -3.219 111.441 114.554 0.176 0.000 3.040 30 T HA 0.284 4.633 4.350 -0.002 0.000 0.250 30 T C 0.238 175.069 174.700 0.220 0.000 1.058 30 T CA -0.567 61.635 62.100 0.169 0.000 0.988 30 T CB -0.463 68.482 68.868 0.127 0.000 0.993 30 T HN 0.271 nan 8.240 nan 0.000 0.519 31 Y N 2.809 123.109 120.300 0.000 0.000 2.511 31 Y HA 0.378 4.927 4.550 -0.002 0.000 0.347 31 Y C 1.152 177.029 175.900 -0.038 0.000 1.257 31 Y CA -0.633 57.453 58.100 -0.024 0.000 1.469 31 Y CB 0.170 38.604 38.460 -0.042 0.000 1.353 31 Y HN 0.013 nan 8.280 nan 0.000 0.617 32 T N 4.743 119.335 114.554 0.064 0.000 2.829 32 T HA 0.610 4.958 4.350 -0.002 0.000 0.282 32 T C -0.142 174.558 174.700 -0.001 0.000 0.990 32 T CA -0.596 61.519 62.100 0.025 0.000 1.028 32 T CB 0.213 69.079 68.868 -0.004 0.000 0.951 32 T HN 0.514 nan 8.240 nan 0.000 0.460 33 I N -0.458 120.096 120.570 -0.026 0.000 3.067 33 I HA 0.914 5.083 4.170 -0.002 0.000 0.312 33 I C -0.816 175.248 176.117 -0.089 0.000 1.073 33 I CA -1.303 59.928 61.300 -0.114 0.000 1.016 33 I CB 2.136 39.989 38.000 -0.245 0.000 1.227 33 I HN 0.308 nan 8.210 nan 0.000 0.456 34 E N 1.404 121.524 120.200 -0.132 0.000 2.277 34 E HA 0.505 4.853 4.350 -0.002 0.000 0.266 34 E C -2.069 174.325 176.600 -0.343 0.000 0.901 34 E CA -0.155 56.181 56.400 -0.106 0.000 0.782 34 E CB 1.882 31.596 29.700 0.023 0.000 1.228 34 E HN 0.529 nan 8.360 nan 0.000 0.424 35 W N 1.801 122.933 121.300 -0.279 0.000 2.573 35 W HA 0.494 5.153 4.660 -0.001 0.000 0.326 35 W C -0.910 175.370 176.519 -0.399 0.000 1.049 35 W CA -0.376 56.858 57.345 -0.185 0.000 1.220 35 W CB 1.035 30.432 29.460 -0.104 0.000 1.373 35 W HN 0.453 nan 8.180 nan 0.000 0.507 36 Y N 1.485 122.050 120.300 0.441 0.000 2.462 36 Y HA 0.344 4.893 4.550 -0.001 0.000 0.346 36 Y C -0.117 175.872 175.900 0.147 0.000 0.976 36 Y CA -1.301 56.959 58.100 0.266 0.000 1.044 36 Y CB 2.092 40.698 38.460 0.244 0.000 1.230 36 Y HN 0.259 nan 8.280 nan 0.000 0.455 37 Q N 3.248 123.108 119.800 0.100 0.000 2.333 37 Q HA 0.351 4.690 4.340 -0.002 0.000 0.268 37 Q C -1.579 174.326 176.000 -0.158 0.000 1.007 37 Q CA -0.817 54.825 55.803 -0.267 0.000 0.810 37 Q CB 1.850 30.401 28.738 -0.312 0.000 1.264 37 Q HN 0.839 nan 8.270 nan 0.000 0.452 38 Q N 3.733 123.409 119.800 -0.207 0.000 2.327 38 Q HA 0.293 4.632 4.340 -0.002 0.000 0.270 38 Q C -1.286 174.645 176.000 -0.114 0.000 1.022 38 Q CA -0.344 55.392 55.803 -0.113 0.000 0.773 38 Q CB 1.606 30.299 28.738 -0.075 0.000 1.251 38 Q HN 0.656 nan 8.270 nan 0.000 0.457 39 Q N 3.295 123.048 119.800 -0.077 0.000 2.221 39 Q HA 0.433 4.772 4.340 -0.002 0.000 0.242 39 Q C -2.291 173.690 176.000 -0.031 0.000 0.940 39 Q CA -2.115 53.659 55.803 -0.049 0.000 0.896 39 Q CB 0.780 29.500 28.738 -0.030 0.000 1.226 39 Q HN 0.489 nan 8.270 nan 0.000 0.463 40 P HA -0.121 nan 4.420 nan 0.000 0.261 40 P C -0.321 176.971 177.300 -0.013 0.000 1.173 40 P CA 0.847 63.940 63.100 -0.012 0.000 0.760 40 P CB 0.236 31.934 31.700 -0.002 0.000 0.783 41 L N -0.567 120.646 121.223 -0.016 0.000 4.367 41 L HA -0.308 4.030 4.340 -0.002 0.000 0.424 41 L C 0.424 177.283 176.870 -0.018 0.000 1.152 41 L CA 1.114 55.944 54.840 -0.016 0.000 0.974 41 L CB -1.500 40.553 42.059 -0.010 0.000 2.012 41 L HN 0.532 nan 8.230 nan 0.000 0.922 42 K N -0.549 119.838 120.400 -0.022 0.000 2.281 42 K HA 0.648 4.966 4.320 -0.002 0.000 0.242 42 K C -2.374 174.209 176.600 -0.028 0.000 0.971 42 K CA -1.861 54.413 56.287 -0.021 0.000 0.834 42 K CB 1.569 34.058 32.500 -0.018 0.000 1.181 42 K HN -0.282 nan 8.250 nan 0.000 0.435 43 P HA 0.201 nan 4.420 nan 0.000 0.274 43 P C -2.569 174.719 177.300 -0.019 0.000 1.231 43 P CA -1.290 61.793 63.100 -0.028 0.000 0.790 43 P CB 0.047 31.736 31.700 -0.017 0.000 0.951 44 P HA 0.113 nan 4.420 nan 0.000 0.268 44 P C -0.527 176.833 177.300 0.100 0.000 1.205 44 P CA 0.243 63.348 63.100 0.009 0.000 0.771 44 P CB 0.425 32.082 31.700 -0.072 0.000 0.858 45 K N 2.723 123.216 120.400 0.155 0.000 2.270 45 K HA 0.275 4.594 4.320 -0.002 0.000 0.255 45 K C -1.112 175.665 176.600 0.295 0.000 0.936 45 K CA -0.901 55.493 56.287 0.178 0.000 0.809 45 K CB 0.713 33.244 32.500 0.051 0.000 1.131 45 K HN 0.294 nan 8.250 nan 0.000 0.427 46 Y N 4.589 124.981 120.300 0.152 0.000 2.537 46 Y HA 0.072 4.621 4.550 -0.001 0.000 0.339 46 Y C 0.279 176.128 175.900 -0.085 0.000 1.066 46 Y CA 0.112 58.219 58.100 0.011 0.000 1.357 46 Y CB 0.501 38.989 38.460 0.045 0.000 1.175 46 Y HN 0.416 nan 8.280 nan 0.000 0.525 47 V N 6.534 126.126 119.914 -0.537 0.000 2.492 47 V HA 0.025 4.144 4.120 -0.002 0.000 0.241 47 V C 0.414 176.050 176.094 -0.762 0.000 1.041 47 V CA 1.610 63.583 62.300 -0.545 0.000 1.057 47 V CB -0.480 31.168 31.823 -0.290 0.000 0.711 47 V HN 0.861 nan 8.190 nan 0.000 0.468 48 M N -1.538 117.576 119.600 -0.810 0.000 2.956 48 M HA 0.491 4.970 4.480 -0.002 0.000 0.272 48 M C -1.374 174.857 176.300 -0.115 0.000 1.132 48 M CA -0.610 54.363 55.300 -0.545 0.000 0.805 48 M CB 2.272 34.710 32.600 -0.269 0.000 1.639 48 M HN -0.054 nan 8.290 nan 0.000 0.520 49 E N 1.647 121.908 120.200 0.101 0.000 2.129 49 E HA 0.586 4.935 4.350 -0.002 0.000 0.268 49 E C -2.181 174.529 176.600 0.183 0.000 0.900 49 E CA -0.799 55.718 56.400 0.194 0.000 0.755 49 E CB 1.695 31.535 29.700 0.233 0.000 1.117 49 E HN 0.675 nan 8.360 nan 0.000 0.410 50 L N 5.005 126.332 121.223 0.174 0.000 2.287 50 L HA 0.417 4.756 4.340 -0.002 0.000 0.287 50 L C -0.711 176.238 176.870 0.132 0.000 1.022 50 L CA -0.258 54.705 54.840 0.205 0.000 0.814 50 L CB 1.021 43.248 42.059 0.281 0.000 1.217 50 L HN 0.458 nan 8.230 nan 0.000 0.420 51 K N 3.303 123.775 120.400 0.121 0.000 2.109 51 K HA 0.270 4.589 4.320 -0.002 0.000 0.243 51 K C 0.837 177.486 176.600 0.083 0.000 1.006 51 K CA -0.492 55.842 56.287 0.078 0.000 0.917 51 K CB 1.169 33.702 32.500 0.055 0.000 1.081 51 K HN 0.599 nan 8.250 nan 0.000 0.468 52 K N 0.411 120.851 120.400 0.066 0.000 2.209 52 K HA -0.175 4.144 4.320 -0.002 0.000 0.204 52 K C 0.779 177.421 176.600 0.069 0.000 1.048 52 K CA 2.027 58.356 56.287 0.070 0.000 0.940 52 K CB -0.076 32.461 32.500 0.063 0.000 0.729 52 K HN 0.591 nan 8.250 nan 0.000 0.451 53 D N -0.236 120.198 120.400 0.056 0.000 2.355 53 D HA 0.020 4.659 4.640 -0.002 0.000 0.218 53 D C 1.293 177.625 176.300 0.054 0.000 1.004 53 D CA 0.864 54.891 54.000 0.046 0.000 0.880 53 D CB 0.236 41.051 40.800 0.026 0.000 0.911 53 D HN 0.478 nan 8.370 nan 0.000 0.528 54 G N 0.033 108.881 108.800 0.079 0.000 2.194 54 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.236 54 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.236 54 G C 0.412 175.343 174.900 0.052 0.000 0.987 54 G CA 0.347 45.507 45.100 0.101 0.000 0.635 54 G HN 0.821 nan 8.290 nan 0.000 0.520 55 S N 0.680 116.380 115.700 -0.001 0.000 2.585 55 S HA 0.651 5.120 4.470 -0.002 0.000 0.273 55 S C -0.150 174.436 174.600 -0.024 0.000 1.339 55 S CA 0.585 58.722 58.200 -0.104 0.000 1.028 55 S CB 1.222 64.385 63.200 -0.062 0.000 0.906 55 S HN 1.882 nan 8.310 nan 0.000 0.528 56 H N -1.857 117.241 119.070 0.047 0.000 3.079 56 H HA 0.671 5.226 4.556 -0.002 0.000 0.356 56 H C -1.378 173.973 175.328 0.039 0.000 1.221 56 H CA -0.806 55.273 56.048 0.052 0.000 1.185 56 H CB 0.589 30.387 29.762 0.060 0.000 1.882 56 H HN 0.670 nan 8.280 nan 0.000 0.543 57 S N 1.085 116.934 115.700 0.249 0.000 2.498 57 S HA 0.566 5.035 4.470 -0.002 0.000 0.317 57 S C -0.030 174.629 174.600 0.098 0.000 1.090 57 S CA -0.290 58.014 58.200 0.172 0.000 1.089 57 S CB 1.074 64.357 63.200 0.138 0.000 0.997 57 S HN 1.066 nan 8.310 nan 0.000 0.470 58 T N 0.867 115.445 114.554 0.041 0.000 2.881 58 T HA 0.753 5.102 4.350 -0.002 0.000 0.278 58 T C 0.724 175.363 174.700 -0.101 0.000 0.982 58 T CA -0.422 61.604 62.100 -0.123 0.000 0.989 58 T CB 0.848 69.644 68.868 -0.119 0.000 1.058 58 T HN 0.861 nan 8.240 nan 0.000 0.529 59 G N 0.115 108.770 108.800 -0.241 0.000 2.535 59 G HA2 0.503 4.462 3.960 -0.002 0.000 0.303 59 G HA3 0.503 4.462 3.960 -0.002 0.000 0.303 59 G C -0.814 174.072 174.900 -0.024 0.000 1.237 59 G CA -0.862 44.202 45.100 -0.060 0.000 0.986 59 G HN 0.777 nan 8.290 nan 0.000 0.494 60 D N -0.754 119.669 120.400 0.038 0.000 2.399 60 D HA 0.366 5.005 4.640 -0.002 0.000 0.241 60 D C 1.414 177.712 176.300 -0.003 0.000 1.133 60 D CA 1.261 55.276 54.000 0.024 0.000 0.890 60 D CB 0.776 41.602 40.800 0.043 0.000 1.201 60 D HN 0.891 nan 8.370 nan 0.000 0.432 61 G N 0.859 109.659 108.800 -0.001 0.000 2.166 61 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 61 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 61 G C 0.177 175.061 174.900 -0.027 0.000 0.986 61 G CA -0.189 44.908 45.100 -0.005 0.000 0.683 61 G HN 0.435 nan 8.290 nan 0.000 0.527 62 I N 1.188 121.726 120.570 -0.052 0.000 2.342 62 I HA 0.300 4.469 4.170 -0.002 0.000 0.291 62 I C -1.591 174.541 176.117 0.026 0.000 1.010 62 I CA -2.694 58.548 61.300 -0.096 0.000 1.308 62 I CB 0.732 38.609 38.000 -0.205 0.000 1.400 62 I HN -0.138 nan 8.210 nan 0.000 0.488 63 P HA 0.131 nan 4.420 nan 0.000 0.269 63 P C 0.043 177.455 177.300 0.187 0.000 1.215 63 P CA -0.150 63.065 63.100 0.191 0.000 0.780 63 P CB 0.752 32.609 31.700 0.261 0.000 0.898 64 D N 0.607 121.064 120.400 0.095 0.000 2.347 64 D HA -0.075 4.564 4.640 -0.002 0.000 0.215 64 D C 1.279 177.601 176.300 0.036 0.000 0.976 64 D CA 0.656 54.696 54.000 0.067 0.000 0.884 64 D CB -0.329 40.495 40.800 0.040 0.000 0.915 64 D HN 0.472 nan 8.370 nan 0.000 0.526 65 R N -0.271 120.225 120.500 -0.007 0.000 2.328 65 R HA 0.132 4.470 4.340 -0.002 0.000 0.206 65 R C -0.264 175.883 176.300 -0.255 0.000 0.990 65 R CA 0.053 56.075 56.100 -0.130 0.000 1.085 65 R CB -0.492 29.698 30.300 -0.185 0.000 0.998 65 R HN -0.026 nan 8.270 nan 0.000 0.484 66 F N 1.411 121.289 119.950 -0.119 0.000 2.458 66 F HA 0.413 4.939 4.527 -0.003 0.000 0.336 66 F C 0.272 175.947 175.800 -0.209 0.000 1.114 66 F CA -0.343 57.547 58.000 -0.184 0.000 0.987 66 F CB 1.985 40.879 39.000 -0.178 0.000 1.130 66 F HN 0.110 nan 8.300 nan 0.000 0.458 67 S N 1.439 117.097 115.700 -0.070 0.000 2.588 67 S HA 0.906 5.375 4.470 -0.002 0.000 0.269 67 S C -0.880 173.596 174.600 -0.206 0.000 1.157 67 S CA -0.766 57.330 58.200 -0.174 0.000 0.824 67 S CB 1.551 64.771 63.200 0.033 0.000 1.126 67 S HN 0.933 nan 8.310 nan 0.000 0.464 68 G N 0.045 108.741 108.800 -0.173 0.000 2.569 68 G HA2 0.828 4.787 3.960 -0.002 0.000 0.300 68 G HA3 0.828 4.787 3.960 -0.002 0.000 0.300 68 G C -0.830 174.262 174.900 0.320 0.000 1.269 68 G CA -0.450 44.708 45.100 0.098 0.000 0.959 68 G HN 1.811 nan 8.290 nan 0.000 0.478 69 S N -1.130 114.745 115.700 0.291 0.000 2.587 69 S HA 0.824 5.293 4.470 -0.002 0.000 0.269 69 S C -0.874 173.961 174.600 0.391 0.000 1.154 69 S CA -0.755 57.609 58.200 0.273 0.000 0.824 69 S CB 1.691 64.991 63.200 0.167 0.000 1.118 69 S HN 0.896 nan 8.310 nan 0.000 0.462 70 S N 0.515 116.403 115.700 0.314 0.000 2.632 70 S HA 0.880 5.349 4.470 -0.002 0.000 0.289 70 S C -1.064 173.728 174.600 0.319 0.000 1.115 70 S CA -0.806 57.583 58.200 0.316 0.000 0.889 70 S CB 1.814 65.120 63.200 0.176 0.000 1.116 70 S HN 1.042 nan 8.310 nan 0.000 0.486 71 S N 0.717 116.611 115.700 0.324 0.000 2.397 71 S HA 0.546 5.014 4.470 -0.002 0.000 0.190 71 S C 0.283 174.979 174.600 0.160 0.000 1.100 71 S CA 0.338 58.689 58.200 0.252 0.000 1.150 71 S CB -0.425 62.983 63.200 0.346 0.000 1.302 71 S HN 1.656 nan 8.310 nan 0.000 0.417 72 G N 3.652 112.512 108.800 0.101 0.000 2.559 72 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.282 72 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.282 72 G C 0.966 175.892 174.900 0.043 0.000 1.177 72 G CA 0.160 45.299 45.100 0.064 0.000 0.960 72 G HN 1.752 nan 8.290 nan 0.000 0.540 73 A N 0.242 123.075 122.820 0.022 0.000 2.275 73 A HA 0.433 4.751 4.320 -0.002 0.000 0.212 73 A C 0.677 178.231 177.584 -0.049 0.000 1.201 73 A CA 1.312 53.344 52.037 -0.008 0.000 0.843 73 A CB -0.053 18.939 19.000 -0.013 0.000 0.873 73 A HN 0.548 nan 8.150 nan 0.000 0.492 74 D N 0.748 121.106 120.400 -0.069 0.000 2.264 74 D HA 0.400 5.039 4.640 -0.002 0.000 0.249 74 D C -0.144 175.961 176.300 -0.326 0.000 1.070 74 D CA 0.124 53.968 54.000 -0.260 0.000 0.912 74 D CB 0.802 41.379 40.800 -0.372 0.000 1.193 74 D HN 0.022 nan 8.370 nan 0.000 0.427 75 R N 2.039 122.295 120.500 -0.407 0.000 2.502 75 R HA 0.307 4.646 4.340 -0.002 0.000 0.300 75 R C -1.098 175.143 176.300 -0.099 0.000 0.984 75 R CA -0.722 55.307 56.100 -0.117 0.000 0.882 75 R CB 0.883 31.213 30.300 0.051 0.000 1.180 75 R HN 0.410 nan 8.270 nan 0.000 0.444 76 Y N 1.882 122.328 120.300 0.243 0.000 2.409 76 Y HA 0.504 5.053 4.550 -0.001 0.000 0.339 76 Y C 0.158 176.005 175.900 -0.089 0.000 1.033 76 Y CA -1.205 56.960 58.100 0.109 0.000 1.094 76 Y CB 1.557 40.038 38.460 0.034 0.000 1.210 76 Y HN 0.332 nan 8.280 nan 0.000 0.456 77 L N 2.634 123.686 121.223 -0.285 0.000 2.316 77 L HA 0.589 4.928 4.340 -0.002 0.000 0.280 77 L C -0.807 175.816 176.870 -0.411 0.000 1.006 77 L CA -0.224 54.220 54.840 -0.660 0.000 0.836 77 L CB 0.915 42.036 42.059 -1.564 0.000 1.221 77 L HN 0.571 nan 8.230 nan 0.000 0.418 78 S N 6.165 121.703 115.700 -0.270 0.000 2.462 78 S HA 0.681 5.149 4.470 -0.002 0.000 0.294 78 S C -0.276 174.133 174.600 -0.319 0.000 1.144 78 S CA -0.384 57.669 58.200 -0.244 0.000 1.088 78 S CB 0.918 64.029 63.200 -0.149 0.000 1.009 78 S HN 0.495 nan 8.310 nan 0.000 0.484 79 I N 2.997 123.322 120.570 -0.407 0.000 2.406 79 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 79 I C 0.084 175.964 176.117 -0.394 0.000 0.999 79 I CA -0.498 60.463 61.300 -0.564 0.000 1.124 79 I CB 1.864 39.425 38.000 -0.732 0.000 1.289 79 I HN 0.597 nan 8.210 nan 0.000 0.441 80 S N 4.272 119.764 115.700 -0.346 0.000 2.509 80 S HA 0.383 4.852 4.470 -0.002 0.000 0.297 80 S C 0.122 174.596 174.600 -0.210 0.000 1.118 80 S CA -0.693 57.374 58.200 -0.220 0.000 1.074 80 S CB 1.409 64.515 63.200 -0.157 0.000 1.038 80 S HN 0.889 nan 8.310 nan 0.000 0.498 81 N N 1.123 119.737 118.700 -0.144 0.000 2.708 81 N HA -0.150 4.589 4.740 -0.002 0.000 0.255 81 N C -0.557 174.873 175.510 -0.133 0.000 1.046 81 N CA -0.082 52.902 53.050 -0.110 0.000 0.715 81 N CB -1.136 37.297 38.487 -0.091 0.000 0.895 81 N HN 0.781 nan 8.380 nan 0.000 0.545 82 I N 0.761 121.244 120.570 -0.145 0.000 3.055 82 I HA -0.201 3.968 4.170 -0.002 0.000 0.308 82 I C 0.937 177.008 176.117 -0.077 0.000 1.224 82 I CA 1.022 62.233 61.300 -0.148 0.000 1.443 82 I CB 0.291 38.221 38.000 -0.116 0.000 1.318 82 I HN 0.358 nan 8.210 nan 0.000 0.577 83 Q N 6.191 125.956 119.800 -0.057 0.000 2.496 83 Q HA 0.336 4.675 4.340 -0.002 0.000 0.286 83 Q C -1.921 174.089 176.000 0.017 0.000 1.103 83 Q CA -1.841 53.955 55.803 -0.013 0.000 0.813 83 Q CB 1.102 29.837 28.738 -0.004 0.000 1.444 83 Q HN 0.221 nan 8.270 nan 0.000 0.443 84 P HA -0.187 nan 4.420 nan 0.000 0.218 84 P C 0.863 178.189 177.300 0.043 0.000 1.148 84 P CA 1.424 64.544 63.100 0.033 0.000 0.822 84 P CB 0.362 32.078 31.700 0.027 0.000 0.784 85 E N -1.040 119.189 120.200 0.048 0.000 2.481 85 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 85 E C 0.575 177.232 176.600 0.095 0.000 1.047 85 E CA 0.709 57.146 56.400 0.061 0.000 0.867 85 E CB -0.637 29.099 29.700 0.061 0.000 0.858 85 E HN 0.238 nan 8.360 nan 0.000 0.513 86 D N 1.743 122.207 120.400 0.107 0.000 2.347 86 D HA -0.057 4.582 4.640 -0.002 0.000 0.215 86 D C 0.298 176.709 176.300 0.185 0.000 0.976 86 D CA 0.359 54.467 54.000 0.180 0.000 0.884 86 D CB -0.010 40.842 40.800 0.086 0.000 0.915 86 D HN 0.408 nan 8.370 nan 0.000 0.526 87 E N 0.675 120.943 120.200 0.115 0.000 2.366 87 E HA 0.308 4.657 4.350 -0.002 0.000 0.266 87 E C -0.609 176.037 176.600 0.076 0.000 1.015 87 E CA -0.237 56.229 56.400 0.111 0.000 0.906 87 E CB 0.421 30.170 29.700 0.082 0.000 0.979 87 E HN 0.090 nan 8.360 nan 0.000 0.443 88 A N 4.145 127.010 122.820 0.074 0.000 2.452 88 A HA 0.310 4.628 4.320 -0.002 0.000 0.294 88 A C -1.394 176.153 177.584 -0.062 0.000 1.010 88 A CA -0.853 51.151 52.037 -0.055 0.000 0.613 88 A CB 0.398 19.275 19.000 -0.204 0.000 1.363 88 A HN 0.569 nan 8.150 nan 0.000 0.463 89 I N 0.774 121.273 120.570 -0.118 0.000 2.365 89 I HA 0.401 4.570 4.170 -0.002 0.000 0.291 89 I C -1.154 174.888 176.117 -0.125 0.000 1.004 89 I CA -0.226 61.062 61.300 -0.020 0.000 1.311 89 I CB 0.873 38.878 38.000 0.008 0.000 1.401 89 I HN 0.554 nan 8.210 nan 0.000 0.491 90 Y N 6.585 126.991 120.300 0.178 0.000 2.328 90 Y HA 0.542 5.091 4.550 -0.002 0.000 0.337 90 Y C -0.338 175.782 175.900 0.366 0.000 0.966 90 Y CA -0.699 57.570 58.100 0.281 0.000 1.136 90 Y CB 1.296 39.910 38.460 0.256 0.000 1.170 90 Y HN 0.321 nan 8.280 nan 0.000 0.470 91 I N 3.466 124.343 120.570 0.513 0.000 2.509 91 I HA 0.464 4.633 4.170 -0.002 0.000 0.293 91 I C -0.493 175.865 176.117 0.402 0.000 1.020 91 I CA -1.045 60.502 61.300 0.412 0.000 1.088 91 I CB 1.242 39.429 38.000 0.313 0.000 1.267 91 I HN 0.587 nan 8.210 nan 0.000 0.430 92 c N 2.314 120.937 118.600 0.038 0.000 2.366 92 c HA 1.011 5.580 4.570 -0.002 0.000 0.345 92 c C 0.389 174.444 174.090 -0.059 0.000 1.209 92 c CA -0.526 55.581 56.329 -0.371 0.000 2.050 92 c CB 0.478 42.311 42.510 -1.129 0.000 2.359 92 c HN 1.031 nan 8.230 nan 0.000 0.527 93 G N 0.370 109.132 108.800 -0.064 0.000 2.620 93 G HA2 0.653 4.611 3.960 -0.002 0.000 0.301 93 G HA3 0.653 4.611 3.960 -0.002 0.000 0.301 93 G C -1.622 173.012 174.900 -0.443 0.000 1.347 93 G CA -0.498 44.458 45.100 -0.239 0.000 0.971 93 G HN 1.435 nan 8.290 nan 0.000 0.488 94 V N 0.928 120.322 119.914 -0.868 0.000 2.709 94 V HA 0.918 5.037 4.120 -0.002 0.000 0.308 94 V C 0.329 175.791 176.094 -1.052 0.000 1.062 94 V CA 0.116 62.013 62.300 -0.672 0.000 0.901 94 V CB 1.743 33.331 31.823 -0.393 0.000 1.003 94 V HN 1.183 nan 8.190 nan 0.000 0.425 95 G N 3.023 111.481 108.800 -0.570 0.000 2.489 95 G HA2 0.651 4.610 3.960 -0.002 0.000 0.327 95 G HA3 0.651 4.610 3.960 -0.002 0.000 0.327 95 G C -1.615 173.188 174.900 -0.163 0.000 1.189 95 G CA -0.335 44.556 45.100 -0.348 0.000 0.962 95 G HN 0.678 nan 8.290 nan 0.000 0.486 96 D N 0.091 120.400 120.400 -0.151 0.000 2.354 96 D HA 0.237 4.876 4.640 -0.002 0.000 0.230 96 D C 0.382 176.537 176.300 -0.242 0.000 1.361 96 D CA -0.474 53.456 54.000 -0.117 0.000 0.992 96 D CB 0.925 41.752 40.800 0.046 0.000 1.409 96 D HN 0.386 nan 8.370 nan 0.000 0.573 97 T N 1.436 115.763 114.554 -0.379 0.000 3.843 97 T HA 0.328 4.676 4.350 -0.002 0.000 0.227 97 T C 0.988 175.612 174.700 -0.127 0.000 1.043 97 T CA -0.484 61.191 62.100 -0.708 0.000 1.012 97 T CB -1.040 67.377 68.868 -0.752 0.000 1.279 97 T HN 0.332 nan 8.240 nan 0.000 0.730 98 I N 2.254 122.860 120.570 0.061 0.000 2.483 98 I HA 0.106 4.275 4.170 -0.002 0.000 0.291 98 I C 1.689 177.987 176.117 0.301 0.000 1.112 98 I CA -0.335 61.060 61.300 0.158 0.000 1.350 98 I CB 0.497 38.572 38.000 0.126 0.000 1.419 98 I HN 0.396 nan 8.210 nan 0.000 0.523 99 K N 4.349 124.902 120.400 0.254 0.000 2.366 99 K HA -0.220 4.099 4.320 -0.002 0.000 0.202 99 K C 1.419 178.075 176.600 0.092 0.000 1.045 99 K CA 1.470 57.874 56.287 0.196 0.000 0.934 99 K CB 0.085 32.655 32.500 0.117 0.000 0.746 99 K HN 0.638 nan 8.250 nan 0.000 0.470 100 E N -0.408 119.851 120.200 0.100 0.000 2.076 100 E HA -0.110 4.238 4.350 -0.002 0.000 0.190 100 E C 0.418 177.054 176.600 0.059 0.000 0.979 100 E CA 0.646 57.081 56.400 0.058 0.000 0.807 100 E CB 0.253 29.988 29.700 0.057 0.000 0.761 100 E HN -0.012 nan 8.360 nan 0.000 0.454 101 Q N -0.215 119.658 119.800 0.121 0.000 2.418 101 Q HA 0.209 4.547 4.340 -0.002 0.000 0.240 101 Q C -1.759 174.404 176.000 0.272 0.000 0.859 101 Q CA -0.035 55.847 55.803 0.133 0.000 0.916 101 Q CB 0.412 29.202 28.738 0.086 0.000 1.448 101 Q HN 0.026 nan 8.270 nan 0.000 0.439 102 F N 2.244 122.209 119.950 0.025 0.000 2.553 102 F HA 0.456 4.982 4.527 -0.001 0.000 0.356 102 F C 0.283 176.107 175.800 0.040 0.000 1.142 102 F CA -0.140 57.880 58.000 0.034 0.000 1.322 102 F CB 0.818 39.839 39.000 0.035 0.000 1.126 102 F HN 0.243 nan 8.300 nan 0.000 0.599 103 V N 3.358 123.360 119.914 0.148 0.000 2.851 103 V HA 0.311 4.430 4.120 -0.002 0.000 0.307 103 V C -1.604 174.511 176.094 0.034 0.000 1.129 103 V CA -0.969 61.380 62.300 0.081 0.000 0.932 103 V CB 2.152 33.989 31.823 0.023 0.000 1.024 103 V HN 0.579 nan 8.190 nan 0.000 0.426 104 Y N 3.162 123.423 120.300 -0.065 0.000 2.457 104 Y HA 0.805 5.354 4.550 -0.002 0.000 0.343 104 Y C -1.044 174.754 175.900 -0.171 0.000 0.994 104 Y CA -0.630 57.376 58.100 -0.156 0.000 1.031 104 Y CB 2.249 40.609 38.460 -0.166 0.000 1.246 104 Y HN 0.417 nan 8.280 nan 0.000 0.449 105 V N 6.244 125.828 119.914 -0.551 0.000 2.686 105 V HA 0.445 4.564 4.120 -0.002 0.000 0.306 105 V C -1.111 174.772 176.094 -0.353 0.000 1.065 105 V CA -0.952 61.184 62.300 -0.273 0.000 0.894 105 V CB 1.687 33.361 31.823 -0.249 0.000 1.004 105 V HN 0.593 nan 8.190 nan 0.000 0.424 106 F N 1.668 121.624 119.950 0.009 0.000 2.470 106 F HA 0.768 5.294 4.527 -0.002 0.000 0.329 106 F C 1.134 176.921 175.800 -0.022 0.000 1.072 106 F CA -0.219 57.795 58.000 0.024 0.000 0.989 106 F CB 1.563 40.597 39.000 0.057 0.000 1.193 106 F HN 0.612 nan 8.300 nan 0.000 0.481 107 G N 0.124 109.027 108.800 0.171 0.000 2.621 107 G HA2 0.369 4.328 3.960 -0.002 0.000 0.271 107 G HA3 0.369 4.328 3.960 -0.002 0.000 0.271 107 G C 0.975 175.946 174.900 0.118 0.000 1.236 107 G CA -0.297 44.855 45.100 0.086 0.000 0.958 107 G HN 0.924 nan 8.290 nan 0.000 0.512 108 G N -1.404 107.448 108.800 0.087 0.000 2.776 108 G HA2 0.460 4.419 3.960 -0.002 0.000 0.209 108 G HA3 0.460 4.419 3.960 -0.002 0.000 0.209 108 G C 1.032 175.989 174.900 0.096 0.000 1.145 108 G CA 0.972 46.119 45.100 0.079 0.000 0.791 108 G HN 1.951 nan 8.290 nan 0.000 0.530 109 G N -1.613 107.269 108.800 0.136 0.000 2.733 109 G HA2 0.117 4.076 3.960 -0.002 0.000 0.686 109 G HA3 0.117 4.076 3.960 -0.002 0.000 0.686 109 G C -0.492 174.519 174.900 0.185 0.000 1.373 109 G CA -0.300 44.903 45.100 0.172 0.000 0.838 109 G HN 0.755 nan 8.290 nan 0.000 0.588 110 T N 1.674 116.373 114.554 0.242 0.000 2.965 110 T HA 0.455 4.803 4.350 -0.002 0.000 0.306 110 T C 0.130 174.979 174.700 0.248 0.000 0.991 110 T CA -0.632 61.608 62.100 0.233 0.000 1.001 110 T CB 1.511 70.537 68.868 0.263 0.000 0.984 110 T HN 0.748 nan 8.240 nan 0.000 0.446 111 K N 2.971 123.484 120.400 0.187 0.000 2.322 111 K HA 0.536 4.855 4.320 -0.002 0.000 0.283 111 K C -0.828 175.899 176.600 0.213 0.000 1.042 111 K CA -0.390 56.001 56.287 0.175 0.000 0.958 111 K CB 0.544 33.115 32.500 0.119 0.000 0.984 111 K HN 0.325 nan 8.250 nan 0.000 0.473 112 V N 3.731 123.784 119.914 0.232 0.000 2.487 112 V HA 0.255 4.374 4.120 -0.002 0.000 0.298 112 V C -0.404 175.816 176.094 0.210 0.000 1.028 112 V CA -0.810 61.641 62.300 0.252 0.000 0.860 112 V CB 1.935 33.874 31.823 0.193 0.000 0.991 112 V HN 0.867 nan 8.190 nan 0.000 0.427 113 T N 4.214 118.912 114.554 0.240 0.000 2.867 113 T HA 0.763 5.112 4.350 -0.002 0.000 0.282 113 T C -0.225 174.582 174.700 0.180 0.000 1.000 113 T CA -0.348 61.854 62.100 0.170 0.000 1.042 113 T CB 1.890 70.833 68.868 0.126 0.000 0.973 113 T HN 0.396 nan 8.240 nan 0.000 0.465 114 V N 0.000 119.986 119.914 0.119 0.000 2.409 114 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 114 V CA 0.000 62.360 62.300 0.100 0.000 1.235 114 V CB 0.000 31.869 31.823 0.076 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556