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 2otu_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 0.000 176.352 176.300 0.087 0.000 1.140 0 M CA 0.000 55.313 55.300 0.022 0.000 0.988 0 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1 Q N 1.008 120.845 119.800 0.062 0.000 2.312 1 Q HA 0.567 4.907 4.340 -0.000 0.000 0.236 1 Q C -1.053 174.943 176.000 -0.006 0.000 0.965 1 Q CA -0.858 54.966 55.803 0.035 0.000 0.894 1 Q CB 1.635 30.369 28.738 -0.006 0.000 1.225 1 Q HN 0.612 nan 8.270 nan 0.000 0.478 2 L N 2.735 123.822 121.223 -0.226 0.000 2.433 2 L HA 0.246 4.585 4.340 -0.000 0.000 0.275 2 L C -1.271 175.423 176.870 -0.293 0.000 1.128 2 L CA 0.445 54.943 54.840 -0.571 0.000 0.875 2 L CB 0.432 42.068 42.059 -0.706 0.000 1.171 2 L HN 0.303 nan 8.230 nan 0.000 0.463 3 V N 6.158 125.933 119.914 -0.233 0.000 2.925 3 V HA 0.498 4.617 4.120 -0.000 0.000 0.311 3 V C -0.434 175.579 176.094 -0.135 0.000 1.104 3 V CA -0.758 61.459 62.300 -0.138 0.000 0.954 3 V CB 2.150 33.931 31.823 -0.069 0.000 1.022 3 V HN 0.569 nan 8.190 nan 0.000 0.427 4 L N 2.584 123.745 121.223 -0.103 0.000 2.356 4 L HA 0.651 4.991 4.340 -0.000 0.000 0.277 4 L C -0.391 176.457 176.870 -0.038 0.000 0.996 4 L CA -0.215 54.568 54.840 -0.095 0.000 0.822 4 L CB 2.333 44.319 42.059 -0.121 0.000 1.256 4 L HN 0.626 nan 8.230 nan 0.000 0.413 5 T N 2.540 117.078 114.554 -0.026 0.000 2.792 5 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 5 T C -0.434 174.290 174.700 0.041 0.000 0.990 5 T CA -0.567 61.540 62.100 0.013 0.000 0.960 5 T CB 1.658 70.534 68.868 0.013 0.000 0.939 5 T HN 0.466 nan 8.240 nan 0.000 0.439 6 Q N 1.366 121.213 119.800 0.079 0.000 2.248 6 Q HA 0.576 4.915 4.340 -0.000 0.000 0.263 6 Q C 0.271 176.356 176.000 0.142 0.000 1.007 6 Q CA -0.937 54.949 55.803 0.138 0.000 0.877 6 Q CB 1.602 30.453 28.738 0.189 0.000 1.315 6 Q HN 0.811 nan 8.270 nan 0.000 0.454 7 S N 0.328 116.135 115.700 0.178 0.000 2.596 7 S HA 0.192 4.662 4.470 -0.000 0.000 0.260 7 S C 0.217 174.901 174.600 0.140 0.000 1.336 7 S CA -0.748 57.544 58.200 0.153 0.000 0.993 7 S CB 0.835 64.140 63.200 0.175 0.000 0.923 7 S HN 0.463 nan 8.310 nan 0.000 0.567 8 S N 1.533 117.297 115.700 0.108 0.000 2.576 8 S HA 0.289 4.758 4.470 -0.000 0.000 0.276 8 S C 0.495 175.154 174.600 0.099 0.000 1.339 8 S CA -0.606 57.647 58.200 0.089 0.000 1.039 8 S CB 0.352 63.586 63.200 0.056 0.000 0.902 8 S HN 0.729 nan 8.310 nan 0.000 0.516 9 S N 1.790 117.546 115.700 0.093 0.000 2.566 9 S HA 0.467 4.937 4.470 -0.000 0.000 0.280 9 S C 0.223 174.850 174.600 0.044 0.000 1.343 9 S CA -0.195 58.065 58.200 0.099 0.000 1.036 9 S CB 0.422 63.671 63.200 0.082 0.000 0.866 9 S HN 0.936 nan 8.310 nan 0.000 0.526 10 A N 1.542 124.379 122.820 0.029 0.000 2.610 10 A HA 0.705 5.024 4.320 -0.000 0.000 0.291 10 A C -0.875 176.557 177.584 -0.254 0.000 1.086 10 A CA -0.777 51.159 52.037 -0.169 0.000 0.677 10 A CB 1.226 20.038 19.000 -0.312 0.000 1.278 10 A HN 0.604 nan 8.150 nan 0.000 0.414 11 S N -0.154 115.284 115.700 -0.436 0.000 2.501 11 S HA 0.871 5.341 4.470 -0.000 0.000 0.301 11 S C -1.157 173.090 174.600 -0.589 0.000 1.096 11 S CA -0.154 57.864 58.200 -0.304 0.000 1.063 11 S CB 0.595 63.710 63.200 -0.141 0.000 1.042 11 S HN 0.449 nan 8.310 nan 0.000 0.494 12 F N 0.330 120.279 119.950 -0.003 0.000 2.611 12 F HA 0.529 5.055 4.527 -0.001 0.000 0.324 12 F C 0.519 176.309 175.800 -0.016 0.000 1.061 12 F CA -0.889 57.100 58.000 -0.019 0.000 0.954 12 F CB 1.567 40.545 39.000 -0.037 0.000 1.301 12 F HN 0.342 nan 8.300 nan 0.000 0.482 13 S N 1.679 117.484 115.700 0.174 0.000 2.525 13 S HA 0.390 4.860 4.470 -0.000 0.000 0.278 13 S C -0.462 174.179 174.600 0.068 0.000 1.234 13 S CA -0.699 57.552 58.200 0.086 0.000 1.058 13 S CB 1.076 64.306 63.200 0.051 0.000 0.983 13 S HN 0.604 nan 8.310 nan 0.000 0.495 14 L N 3.363 124.612 121.223 0.043 0.000 2.640 14 L HA 0.237 4.577 4.340 -0.000 0.000 0.280 14 L C 1.265 178.136 176.870 0.002 0.000 1.229 14 L CA 1.362 56.214 54.840 0.020 0.000 0.919 14 L CB -0.332 41.737 42.059 0.016 0.000 1.168 14 L HN 1.039 nan 8.230 nan 0.000 0.496 15 G N 2.502 111.290 108.800 -0.021 0.000 2.258 15 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 15 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 15 G C 0.502 175.374 174.900 -0.047 0.000 1.006 15 G CA 0.175 45.254 45.100 -0.035 0.000 0.620 15 G HN 1.190 nan 8.290 nan 0.000 0.511 16 A N 0.085 122.890 122.820 -0.025 0.000 2.433 16 A HA 0.630 4.950 4.320 -0.000 0.000 0.250 16 A C 0.750 178.269 177.584 -0.107 0.000 1.113 16 A CA 1.386 53.412 52.037 -0.020 0.000 0.794 16 A CB 0.234 19.280 19.000 0.077 0.000 1.067 16 A HN 1.230 nan 8.150 nan 0.000 0.510 17 S N -0.450 115.181 115.700 -0.116 0.000 2.473 17 S HA 0.652 5.122 4.470 -0.000 0.000 0.307 17 S C -0.189 174.217 174.600 -0.322 0.000 1.094 17 S CA 0.044 58.114 58.200 -0.217 0.000 1.070 17 S CB 1.520 64.628 63.200 -0.154 0.000 1.019 17 S HN 1.237 nan 8.310 nan 0.000 0.480 18 A N 2.887 125.379 122.820 -0.548 0.000 2.337 18 A HA 0.845 5.165 4.320 -0.000 0.000 0.331 18 A C -0.516 176.788 177.584 -0.467 0.000 1.137 18 A CA -0.777 50.804 52.037 -0.760 0.000 0.807 18 A CB 1.178 19.345 19.000 -1.388 0.000 1.250 18 A HN 0.687 nan 8.150 nan 0.000 0.468 19 K N 2.143 122.360 120.400 -0.305 0.000 2.687 19 K HA 0.478 4.797 4.320 -0.000 0.000 0.249 19 K C -1.809 174.743 176.600 -0.079 0.000 0.994 19 K CA -0.544 55.622 56.287 -0.202 0.000 0.913 19 K CB 0.770 33.173 32.500 -0.162 0.000 1.202 19 K HN 0.511 nan 8.250 nan 0.000 0.460 20 L N 2.169 123.315 121.223 -0.128 0.000 2.360 20 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 20 L C 0.218 177.226 176.870 0.229 0.000 1.057 20 L CA -0.301 54.541 54.840 0.003 0.000 0.803 20 L CB 1.635 43.577 42.059 -0.194 0.000 1.207 20 L HN 0.563 nan 8.230 nan 0.000 0.445 21 T N 0.596 115.350 114.554 0.333 0.000 2.841 21 T HA 0.423 4.773 4.350 -0.000 0.000 0.283 21 T C -0.979 173.914 174.700 0.321 0.000 1.000 21 T CA -0.371 61.945 62.100 0.360 0.000 0.977 21 T CB 1.447 70.502 68.868 0.312 0.000 0.979 21 T HN 0.660 nan 8.240 nan 0.000 0.446 22 c N 3.850 122.573 118.600 0.205 0.000 2.346 22 c HA 0.693 5.263 4.570 -0.000 0.000 0.326 22 c C -0.004 174.039 174.090 -0.078 0.000 1.224 22 c CA -0.255 56.084 56.329 0.017 0.000 1.408 22 c CB -0.507 41.834 42.510 -0.282 0.000 2.089 22 c HN 0.929 nan 8.230 nan 0.000 0.456 23 T N 7.186 121.707 114.554 -0.054 0.000 2.771 23 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 23 T C -0.137 174.514 174.700 -0.082 0.000 0.982 23 T CA -0.131 61.928 62.100 -0.068 0.000 0.978 23 T CB 0.874 69.727 68.868 -0.026 0.000 0.930 23 T HN 0.611 nan 8.240 nan 0.000 0.447 24 L N 2.945 124.111 121.223 -0.095 0.000 2.395 24 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 24 L C 0.997 177.826 176.870 -0.068 0.000 1.133 24 L CA -0.640 54.137 54.840 -0.104 0.000 0.812 24 L CB 0.877 42.874 42.059 -0.104 0.000 1.125 24 L HN 0.728 nan 8.230 nan 0.000 0.452 25 S N 0.144 115.811 115.700 -0.055 0.000 2.549 25 S HA -0.017 4.453 4.470 -0.000 0.000 0.286 25 S C 1.290 175.880 174.600 -0.016 0.000 1.314 25 S CA -0.223 57.976 58.200 -0.002 0.000 1.062 25 S CB 1.099 64.340 63.200 0.067 0.000 0.865 25 S HN 0.793 nan 8.310 nan 0.000 0.498 26 S N 2.058 117.732 115.700 -0.043 0.000 2.389 26 S HA -0.378 4.092 4.470 -0.000 0.000 0.231 26 S C 1.726 176.245 174.600 -0.135 0.000 1.052 26 S CA 1.615 59.774 58.200 -0.068 0.000 1.053 26 S CB -0.889 62.279 63.200 -0.054 0.000 0.886 26 S HN 0.865 nan 8.310 nan 0.000 0.456 27 Q N 0.932 120.592 119.800 -0.233 0.000 2.291 27 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 27 Q C 0.225 175.827 176.000 -0.663 0.000 0.976 27 Q CA 1.387 56.917 55.803 -0.456 0.000 0.875 27 Q CB -0.077 28.292 28.738 -0.616 0.000 0.927 27 Q HN 0.947 nan 8.270 nan 0.000 0.450 28 H N -1.429 117.473 119.070 -0.279 0.000 2.505 28 H HA 0.169 4.725 4.556 -0.000 0.000 0.260 28 H C 1.208 176.385 175.328 -0.253 0.000 1.168 28 H CA 0.367 56.094 56.048 -0.535 0.000 0.945 28 H CB 0.616 29.624 29.762 -1.257 0.000 1.800 28 H HN 0.203 nan 8.280 nan 0.000 0.586 29 S N -0.326 115.352 115.700 -0.037 0.000 2.469 29 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 29 S C 1.837 176.477 174.600 0.066 0.000 0.998 29 S CA 1.429 59.631 58.200 0.003 0.000 0.957 29 S CB -0.416 62.777 63.200 -0.012 0.000 0.764 29 S HN 0.580 nan 8.310 nan 0.000 0.514 30 T N -2.860 111.785 114.554 0.152 0.000 3.069 30 T HA 0.304 4.653 4.350 -0.000 0.000 0.252 30 T C 0.120 174.935 174.700 0.193 0.000 1.053 30 T CA -0.670 61.516 62.100 0.143 0.000 0.964 30 T CB -0.536 68.395 68.868 0.106 0.000 1.005 30 T HN 0.253 nan 8.240 nan 0.000 0.532 31 Y N 2.604 122.892 120.300 -0.021 0.000 2.578 31 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 31 Y C 1.180 177.043 175.900 -0.062 0.000 1.231 31 Y CA -0.510 57.564 58.100 -0.045 0.000 1.461 31 Y CB 0.264 38.688 38.460 -0.061 0.000 1.323 31 Y HN 0.031 nan 8.280 nan 0.000 0.590 32 T N 5.334 119.895 114.554 0.013 0.000 2.806 32 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 32 T C -0.095 174.587 174.700 -0.030 0.000 0.966 32 T CA -0.496 61.597 62.100 -0.011 0.000 1.060 32 T CB -0.027 68.821 68.868 -0.033 0.000 0.927 32 T HN 0.513 nan 8.240 nan 0.000 0.485 33 I N -0.010 120.527 120.570 -0.054 0.000 3.170 33 I HA 0.921 5.090 4.170 -0.000 0.000 0.312 33 I C -0.787 175.274 176.117 -0.094 0.000 1.085 33 I CA -1.271 59.954 61.300 -0.125 0.000 0.999 33 I CB 1.986 39.833 38.000 -0.256 0.000 1.233 33 I HN 0.278 nan 8.210 nan 0.000 0.467 34 E N 1.253 121.381 120.200 -0.121 0.000 2.256 34 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 34 E C -2.060 174.366 176.600 -0.289 0.000 0.892 34 E CA -0.105 56.234 56.400 -0.103 0.000 0.775 34 E CB 1.750 31.439 29.700 -0.017 0.000 1.207 34 E HN 0.542 nan 8.360 nan 0.000 0.420 35 W N 1.937 123.084 121.300 -0.255 0.000 2.573 35 W HA 0.506 5.166 4.660 -0.001 0.000 0.326 35 W C -0.803 175.505 176.519 -0.351 0.000 1.049 35 W CA -0.397 56.860 57.345 -0.147 0.000 1.220 35 W CB 1.029 30.449 29.460 -0.066 0.000 1.373 35 W HN 0.470 nan 8.180 nan 0.000 0.507 36 Y N 1.276 121.865 120.300 0.482 0.000 2.536 36 Y HA 0.368 4.917 4.550 -0.000 0.000 0.347 36 Y C -0.123 175.913 175.900 0.227 0.000 1.000 36 Y CA -1.291 56.991 58.100 0.304 0.000 1.051 36 Y CB 2.126 40.753 38.460 0.279 0.000 1.259 36 Y HN 0.269 nan 8.280 nan 0.000 0.468 37 Q N 2.604 122.524 119.800 0.200 0.000 2.340 37 Q HA 0.391 4.731 4.340 -0.000 0.000 0.268 37 Q C -1.645 174.301 176.000 -0.090 0.000 1.031 37 Q CA -0.872 54.863 55.803 -0.112 0.000 0.804 37 Q CB 2.057 30.710 28.738 -0.142 0.000 1.286 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 3.505 123.196 119.800 -0.181 0.000 2.303 38 Q HA 0.277 4.617 4.340 -0.000 0.000 0.267 38 Q C -1.357 174.575 176.000 -0.114 0.000 1.011 38 Q CA -0.313 55.430 55.803 -0.100 0.000 0.740 38 Q CB 1.660 30.359 28.738 -0.066 0.000 1.250 38 Q HN 0.682 nan 8.270 nan 0.000 0.458 39 Q N 3.159 122.914 119.800 -0.076 0.000 2.260 39 Q HA 0.390 4.730 4.340 -0.000 0.000 0.238 39 Q C -2.274 173.707 176.000 -0.031 0.000 0.948 39 Q CA -1.963 53.811 55.803 -0.049 0.000 0.895 39 Q CB 0.667 29.390 28.738 -0.025 0.000 1.218 39 Q HN 0.460 nan 8.270 nan 0.000 0.470 40 P HA -0.118 nan 4.420 nan 0.000 0.261 40 P C -0.342 176.950 177.300 -0.012 0.000 1.173 40 P CA 0.875 63.968 63.100 -0.012 0.000 0.760 40 P CB 0.251 31.949 31.700 -0.002 0.000 0.783 41 L N -0.423 120.791 121.223 -0.015 0.000 4.367 41 L HA -0.304 4.036 4.340 -0.000 0.000 0.424 41 L C 0.439 177.300 176.870 -0.015 0.000 1.152 41 L CA 1.108 55.939 54.840 -0.014 0.000 0.974 41 L CB -1.364 40.690 42.059 -0.009 0.000 2.012 41 L HN 0.532 nan 8.230 nan 0.000 0.922 42 K N -0.505 119.884 120.400 -0.019 0.000 2.295 42 K HA 0.650 4.970 4.320 -0.000 0.000 0.239 42 K C -2.351 174.236 176.600 -0.022 0.000 0.991 42 K CA -1.832 54.445 56.287 -0.016 0.000 0.845 42 K CB 1.509 34.002 32.500 -0.013 0.000 1.197 42 K HN -0.274 nan 8.250 nan 0.000 0.441 43 P HA 0.213 nan 4.420 nan 0.000 0.274 43 P C -2.569 174.724 177.300 -0.011 0.000 1.237 43 P CA -1.281 61.806 63.100 -0.022 0.000 0.793 43 P CB 0.001 31.695 31.700 -0.011 0.000 0.977 44 P HA 0.137 nan 4.420 nan 0.000 0.269 44 P C -0.578 176.784 177.300 0.104 0.000 1.209 44 P CA 0.159 63.271 63.100 0.020 0.000 0.776 44 P CB 0.446 32.112 31.700 -0.056 0.000 0.876 45 K N 2.482 122.983 120.400 0.169 0.000 2.345 45 K HA 0.264 4.584 4.320 -0.000 0.000 0.255 45 K C -1.156 175.635 176.600 0.318 0.000 0.934 45 K CA -0.899 55.503 56.287 0.192 0.000 0.801 45 K CB 0.792 33.336 32.500 0.073 0.000 1.137 45 K HN 0.330 nan 8.250 nan 0.000 0.424 46 Y N 4.357 124.785 120.300 0.213 0.000 2.569 46 Y HA 0.058 4.607 4.550 -0.001 0.000 0.332 46 Y C 0.192 176.083 175.900 -0.014 0.000 1.120 46 Y CA 0.265 58.422 58.100 0.093 0.000 1.416 46 Y CB 0.701 39.218 38.460 0.096 0.000 1.210 46 Y HN 0.396 nan 8.280 nan 0.000 0.528 47 V N 6.341 125.916 119.914 -0.565 0.000 2.521 47 V HA 0.077 4.197 4.120 -0.000 0.000 0.239 47 V C 0.299 175.941 176.094 -0.754 0.000 1.053 47 V CA 1.352 63.334 62.300 -0.529 0.000 1.073 47 V CB -0.351 31.326 31.823 -0.243 0.000 0.746 47 V HN 0.864 nan 8.190 nan 0.000 0.476 48 M N -1.204 117.923 119.600 -0.788 0.000 2.790 48 M HA 0.533 5.013 4.480 -0.000 0.000 0.272 48 M C -1.304 174.951 176.300 -0.075 0.000 1.168 48 M CA -0.563 54.462 55.300 -0.458 0.000 0.829 48 M CB 2.383 34.933 32.600 -0.083 0.000 1.675 48 M HN -0.003 nan 8.290 nan 0.000 0.505 49 E N 1.888 122.193 120.200 0.174 0.000 2.133 49 E HA 0.615 4.965 4.350 -0.000 0.000 0.274 49 E C -2.198 174.513 176.600 0.185 0.000 0.930 49 E CA -0.830 55.706 56.400 0.226 0.000 0.770 49 E CB 1.791 31.645 29.700 0.256 0.000 1.104 49 E HN 0.706 nan 8.360 nan 0.000 0.403 50 L N 4.847 126.155 121.223 0.142 0.000 2.325 50 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 50 L C -0.902 176.024 176.870 0.093 0.000 1.004 50 L CA -0.391 54.541 54.840 0.155 0.000 0.823 50 L CB 1.266 43.434 42.059 0.181 0.000 1.236 50 L HN 0.481 nan 8.230 nan 0.000 0.415 51 K N 3.318 123.778 120.400 0.101 0.000 2.109 51 K HA 0.286 4.606 4.320 -0.000 0.000 0.243 51 K C 0.763 177.400 176.600 0.061 0.000 1.006 51 K CA -0.479 55.846 56.287 0.062 0.000 0.917 51 K CB 1.204 33.735 32.500 0.052 0.000 1.081 51 K HN 0.626 nan 8.250 nan 0.000 0.468 52 K N 0.436 120.862 120.400 0.044 0.000 2.211 52 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 52 K C 0.605 177.236 176.600 0.051 0.000 1.047 52 K CA 2.033 58.346 56.287 0.043 0.000 0.935 52 K CB -0.076 32.447 32.500 0.039 0.000 0.728 52 K HN 0.584 nan 8.250 nan 0.000 0.452 53 D N -0.595 119.838 120.400 0.055 0.000 2.328 53 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 53 D C 1.169 177.518 176.300 0.082 0.000 1.072 53 D CA 0.532 54.567 54.000 0.058 0.000 0.850 53 D CB 0.441 41.267 40.800 0.043 0.000 0.922 53 D HN 0.455 nan 8.370 nan 0.000 0.516 54 G N 0.444 109.309 108.800 0.107 0.000 2.241 54 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.244 54 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.244 54 G C 0.456 175.490 174.900 0.223 0.000 0.998 54 G CA 0.324 45.517 45.100 0.156 0.000 0.621 54 G HN 0.830 nan 8.290 nan 0.000 0.519 55 S N 2.032 117.820 115.700 0.147 0.000 2.562 55 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 55 S C 0.156 174.860 174.600 0.173 0.000 1.333 55 S CA 0.538 58.799 58.200 0.101 0.000 1.052 55 S CB 0.774 63.992 63.200 0.030 0.000 0.884 55 S HN 1.385 nan 8.310 nan 0.000 0.506 56 H N -0.651 118.450 119.070 0.052 0.000 3.008 56 H HA 0.671 5.227 4.556 -0.000 0.000 0.354 56 H C -1.551 173.809 175.328 0.053 0.000 1.252 56 H CA -0.960 55.125 56.048 0.061 0.000 1.117 56 H CB 1.309 31.114 29.762 0.072 0.000 1.857 56 H HN 0.611 nan 8.280 nan 0.000 0.547 57 S N 0.848 116.644 115.700 0.161 0.000 2.552 57 S HA 0.285 4.755 4.470 -0.000 0.000 0.314 57 S C -0.622 174.058 174.600 0.134 0.000 1.099 57 S CA -0.415 57.851 58.200 0.110 0.000 1.070 57 S CB 1.085 64.361 63.200 0.128 0.000 0.998 57 S HN 0.742 nan 8.310 nan 0.000 0.474 58 T N 3.888 118.499 114.554 0.095 0.000 2.845 58 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 58 T C 0.805 175.503 174.700 -0.004 0.000 0.980 58 T CA -0.046 62.060 62.100 0.011 0.000 1.071 58 T CB 0.469 69.365 68.868 0.046 0.000 0.941 58 T HN 0.792 nan 8.240 nan 0.000 0.487 59 G N 3.142 111.851 108.800 -0.151 0.000 2.634 59 G HA2 0.289 4.249 3.960 -0.000 0.000 0.255 59 G HA3 0.289 4.249 3.960 -0.000 0.000 0.255 59 G C -0.366 174.550 174.900 0.027 0.000 1.205 59 G CA -0.629 44.490 45.100 0.032 0.000 0.884 59 G HN 0.744 nan 8.290 nan 0.000 0.549 60 D N -0.631 119.816 120.400 0.080 0.000 2.382 60 D HA 0.369 5.009 4.640 -0.000 0.000 0.240 60 D C 1.401 177.709 176.300 0.015 0.000 1.146 60 D CA 1.287 55.314 54.000 0.045 0.000 0.897 60 D CB 0.936 41.770 40.800 0.057 0.000 1.197 60 D HN 0.856 nan 8.370 nan 0.000 0.432 61 G N 0.817 109.621 108.800 0.007 0.000 2.155 61 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 61 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 61 G C 0.143 175.021 174.900 -0.037 0.000 0.983 61 G CA -0.259 44.838 45.100 -0.005 0.000 0.676 61 G HN 0.419 nan 8.290 nan 0.000 0.528 62 I N 1.426 121.961 120.570 -0.058 0.000 2.312 62 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 62 I C -1.624 174.490 176.117 -0.005 0.000 1.008 62 I CA -2.736 58.488 61.300 -0.125 0.000 1.226 62 I CB 0.724 38.598 38.000 -0.210 0.000 1.371 62 I HN -0.136 nan 8.210 nan 0.000 0.468 63 P HA 0.017 nan 4.420 nan 0.000 0.267 63 P C 0.443 177.868 177.300 0.208 0.000 1.200 63 P CA -0.052 63.152 63.100 0.173 0.000 0.772 63 P CB 0.532 32.388 31.700 0.260 0.000 0.855 64 D N 1.644 122.116 120.400 0.119 0.000 2.378 64 D HA -0.122 4.518 4.640 -0.000 0.000 0.227 64 D C 0.969 177.309 176.300 0.068 0.000 1.012 64 D CA 0.769 54.825 54.000 0.094 0.000 0.905 64 D CB -0.332 40.499 40.800 0.052 0.000 0.895 64 D HN 0.319 nan 8.370 nan 0.000 0.532 65 R N -0.818 119.714 120.500 0.054 0.000 2.276 65 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 65 R C 0.016 176.173 176.300 -0.237 0.000 1.017 65 R CA 0.143 56.172 56.100 -0.117 0.000 1.010 65 R CB -0.106 30.061 30.300 -0.222 0.000 0.900 65 R HN 0.171 nan 8.270 nan 0.000 0.469 66 F N 0.904 120.793 119.950 -0.102 0.000 2.404 66 F HA 0.200 4.726 4.527 -0.001 0.000 0.345 66 F C 0.704 176.420 175.800 -0.140 0.000 1.110 66 F CA -0.340 57.566 58.000 -0.157 0.000 1.130 66 F CB 1.481 40.392 39.000 -0.148 0.000 1.129 66 F HN -0.106 nan 8.300 nan 0.000 0.500 67 S N 1.328 116.982 115.700 -0.076 0.000 2.607 67 S HA 0.934 5.404 4.470 -0.000 0.000 0.273 67 S C -0.749 173.620 174.600 -0.385 0.000 1.148 67 S CA -0.846 57.246 58.200 -0.181 0.000 0.833 67 S CB 1.721 64.886 63.200 -0.059 0.000 1.130 67 S HN 0.910 nan 8.310 nan 0.000 0.470 68 G N 0.020 108.376 108.800 -0.740 0.000 2.574 68 G HA2 0.781 4.741 3.960 -0.000 0.000 0.299 68 G HA3 0.781 4.741 3.960 -0.000 0.000 0.299 68 G C -0.834 174.001 174.900 -0.108 0.000 1.298 68 G CA -0.416 44.438 45.100 -0.409 0.000 0.952 68 G HN 1.678 nan 8.290 nan 0.000 0.477 69 S N -0.924 114.839 115.700 0.105 0.000 2.625 69 S HA 0.875 5.344 4.470 -0.000 0.000 0.271 69 S C -0.777 173.992 174.600 0.281 0.000 1.161 69 S CA -0.705 57.619 58.200 0.207 0.000 0.820 69 S CB 1.865 65.181 63.200 0.195 0.000 1.137 69 S HN 0.903 nan 8.310 nan 0.000 0.470 70 S N 0.449 116.291 115.700 0.237 0.000 2.595 70 S HA 0.871 5.341 4.470 -0.000 0.000 0.281 70 S C -1.271 173.444 174.600 0.192 0.000 1.117 70 S CA -0.756 57.526 58.200 0.137 0.000 0.873 70 S CB 1.762 65.003 63.200 0.068 0.000 1.108 70 S HN 1.086 nan 8.310 nan 0.000 0.477 71 S N 0.924 116.692 115.700 0.113 0.000 2.536 71 S HA 0.569 5.038 4.470 -0.000 0.000 0.246 71 S C 0.384 175.016 174.600 0.053 0.000 1.077 71 S CA 0.309 58.594 58.200 0.142 0.000 1.091 71 S CB -0.137 63.236 63.200 0.287 0.000 1.148 71 S HN 1.685 nan 8.310 nan 0.000 0.447 72 G N 4.159 112.983 108.800 0.041 0.000 2.622 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.307 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.307 72 G C 1.046 175.942 174.900 -0.006 0.000 1.226 72 G CA 0.308 45.420 45.100 0.019 0.000 0.997 72 G HN 1.890 nan 8.290 nan 0.000 0.551 73 A N 0.081 122.889 122.820 -0.020 0.000 2.238 73 A HA 0.388 4.708 4.320 -0.000 0.000 0.208 73 A C 0.708 178.238 177.584 -0.090 0.000 1.177 73 A CA 1.348 53.359 52.037 -0.043 0.000 0.804 73 A CB -0.106 18.871 19.000 -0.039 0.000 0.823 73 A HN 0.537 nan 8.150 nan 0.000 0.482 74 D N 0.860 121.182 120.400 -0.129 0.000 2.255 74 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 74 D C -0.047 175.978 176.300 -0.458 0.000 1.078 74 D CA 0.126 53.944 54.000 -0.304 0.000 0.896 74 D CB 0.831 41.418 40.800 -0.356 0.000 1.194 74 D HN 0.057 nan 8.370 nan 0.000 0.429 75 R N 2.150 122.367 120.500 -0.472 0.000 2.561 75 R HA 0.401 4.741 4.340 -0.000 0.000 0.297 75 R C -0.944 175.244 176.300 -0.187 0.000 0.969 75 R CA -0.726 55.214 56.100 -0.267 0.000 0.879 75 R CB 1.113 31.355 30.300 -0.097 0.000 1.178 75 R HN 0.449 nan 8.270 nan 0.000 0.445 76 Y N 1.592 122.054 120.300 0.271 0.000 2.429 76 Y HA 0.500 5.049 4.550 -0.001 0.000 0.342 76 Y C -0.036 175.857 175.900 -0.012 0.000 1.004 76 Y CA -1.256 56.946 58.100 0.169 0.000 1.075 76 Y CB 1.962 40.442 38.460 0.033 0.000 1.214 76 Y HN 0.321 nan 8.280 nan 0.000 0.455 77 L N 2.462 123.551 121.223 -0.223 0.000 2.316 77 L HA 0.608 4.948 4.340 -0.000 0.000 0.280 77 L C -0.882 175.706 176.870 -0.470 0.000 1.006 77 L CA -0.198 54.228 54.840 -0.691 0.000 0.836 77 L CB 1.113 42.182 42.059 -1.649 0.000 1.221 77 L HN 0.549 nan 8.230 nan 0.000 0.418 78 S N 6.137 121.622 115.700 -0.358 0.000 2.451 78 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 78 S C -0.358 173.973 174.600 -0.449 0.000 1.116 78 S CA -0.383 57.607 58.200 -0.350 0.000 1.093 78 S CB 1.048 64.102 63.200 -0.243 0.000 1.017 78 S HN 0.515 nan 8.310 nan 0.000 0.482 79 I N 2.964 123.202 120.570 -0.554 0.000 2.439 79 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 79 I C 0.122 175.926 176.117 -0.522 0.000 1.021 79 I CA -0.474 60.390 61.300 -0.726 0.000 1.091 79 I CB 1.788 39.239 38.000 -0.915 0.000 1.242 79 I HN 0.606 nan 8.210 nan 0.000 0.439 80 S N 4.165 119.614 115.700 -0.419 0.000 2.578 80 S HA 0.334 4.803 4.470 -0.000 0.000 0.283 80 S C 0.331 174.783 174.600 -0.247 0.000 1.195 80 S CA -0.621 57.411 58.200 -0.280 0.000 1.050 80 S CB 1.356 64.438 63.200 -0.196 0.000 1.012 80 S HN 0.879 nan 8.310 nan 0.000 0.511 81 N N 0.530 119.123 118.700 -0.179 0.000 2.688 81 N HA -0.196 4.544 4.740 -0.000 0.000 0.258 81 N C -0.550 174.869 175.510 -0.150 0.000 1.016 81 N CA 0.015 52.986 53.050 -0.131 0.000 0.747 81 N CB -1.024 37.405 38.487 -0.097 0.000 0.895 81 N HN 0.817 nan 8.380 nan 0.000 0.543 82 I N 1.516 121.976 120.570 -0.183 0.000 2.742 82 I HA -0.128 4.042 4.170 -0.000 0.000 0.287 82 I C 0.758 176.828 176.117 -0.078 0.000 1.186 82 I CA 0.429 61.620 61.300 -0.181 0.000 1.417 82 I CB 0.310 38.179 38.000 -0.218 0.000 1.377 82 I HN 0.348 nan 8.210 nan 0.000 0.556 83 Q N 8.437 128.206 119.800 -0.052 0.000 2.180 83 Q HA 0.330 4.670 4.340 -0.000 0.000 0.241 83 Q C -1.795 174.225 176.000 0.033 0.000 0.970 83 Q CA -1.743 54.060 55.803 -0.000 0.000 0.919 83 Q CB 0.491 29.238 28.738 0.014 0.000 1.222 83 Q HN 0.405 nan 8.270 nan 0.000 0.482 84 P HA -0.179 nan 4.420 nan 0.000 0.216 84 P C 0.897 178.237 177.300 0.066 0.000 1.150 84 P CA 1.402 64.532 63.100 0.051 0.000 0.837 84 P CB 0.235 31.958 31.700 0.039 0.000 0.786 85 E N -0.641 119.601 120.200 0.070 0.000 2.478 85 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 85 E C 0.469 177.145 176.600 0.128 0.000 1.046 85 E CA 0.944 57.394 56.400 0.083 0.000 0.870 85 E CB -0.791 28.954 29.700 0.076 0.000 0.818 85 E HN 0.298 nan 8.360 nan 0.000 0.527 86 D N 1.570 122.066 120.400 0.159 0.000 2.349 86 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 86 D C 0.212 176.675 176.300 0.272 0.000 1.029 86 D CA 0.224 54.386 54.000 0.271 0.000 0.879 86 D CB -0.031 40.890 40.800 0.203 0.000 0.906 86 D HN 0.406 nan 8.370 nan 0.000 0.528 87 E N 0.892 121.194 120.200 0.170 0.000 2.328 87 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 87 E C -0.591 176.066 176.600 0.096 0.000 1.057 87 E CA -0.241 56.251 56.400 0.154 0.000 0.916 87 E CB 0.348 30.110 29.700 0.104 0.000 0.993 87 E HN 0.102 nan 8.360 nan 0.000 0.446 88 A N 4.343 127.210 122.820 0.079 0.000 2.456 88 A HA 0.389 4.709 4.320 -0.000 0.000 0.294 88 A C -1.381 176.118 177.584 -0.141 0.000 1.057 88 A CA -0.843 51.129 52.037 -0.109 0.000 0.623 88 A CB 0.611 19.424 19.000 -0.312 0.000 1.338 88 A HN 0.563 nan 8.150 nan 0.000 0.464 89 I N 0.728 121.180 120.570 -0.197 0.000 2.353 89 I HA 0.411 4.580 4.170 -0.000 0.000 0.293 89 I C -1.274 174.717 176.117 -0.211 0.000 0.992 89 I CA -0.283 60.975 61.300 -0.070 0.000 1.268 89 I CB 1.019 39.013 38.000 -0.010 0.000 1.387 89 I HN 0.556 nan 8.210 nan 0.000 0.478 90 Y N 6.518 126.940 120.300 0.203 0.000 2.328 90 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 90 Y C -0.322 175.826 175.900 0.414 0.000 0.966 90 Y CA -0.690 57.589 58.100 0.298 0.000 1.136 90 Y CB 1.323 39.917 38.460 0.224 0.000 1.170 90 Y HN 0.319 nan 8.280 nan 0.000 0.470 91 I N 3.543 124.453 120.570 0.566 0.000 2.509 91 I HA 0.473 4.642 4.170 -0.000 0.000 0.293 91 I C -0.414 176.013 176.117 0.517 0.000 1.020 91 I CA -0.832 60.758 61.300 0.483 0.000 1.088 91 I CB 1.261 39.469 38.000 0.347 0.000 1.267 91 I HN 0.620 nan 8.210 nan 0.000 0.430 92 c N 2.367 121.077 118.600 0.183 0.000 2.358 92 c HA 1.031 5.601 4.570 -0.000 0.000 0.354 92 c C 0.401 174.555 174.090 0.107 0.000 1.183 92 c CA -0.507 55.711 56.329 -0.186 0.000 2.150 92 c CB 0.593 42.575 42.510 -0.879 0.000 2.361 92 c HN 1.025 nan 8.230 nan 0.000 0.535 93 G N -0.434 108.387 108.800 0.035 0.000 2.690 93 G HA2 0.694 4.654 3.960 -0.000 0.000 0.293 93 G HA3 0.694 4.654 3.960 -0.000 0.000 0.293 93 G C -1.772 172.908 174.900 -0.367 0.000 1.399 93 G CA -0.487 44.539 45.100 -0.122 0.000 0.890 93 G HN 1.679 nan 8.290 nan 0.000 0.485 94 V N 0.025 119.408 119.914 -0.885 0.000 2.851 94 V HA 0.883 5.003 4.120 -0.000 0.000 0.307 94 V C 0.130 175.556 176.094 -1.113 0.000 1.129 94 V CA 0.302 62.174 62.300 -0.712 0.000 0.932 94 V CB 1.818 33.416 31.823 -0.375 0.000 1.024 94 V HN 1.421 nan 8.190 nan 0.000 0.426 95 G N 2.769 111.195 108.800 -0.623 0.000 2.489 95 G HA2 0.675 4.634 3.960 -0.000 0.000 0.327 95 G HA3 0.675 4.634 3.960 -0.000 0.000 0.327 95 G C -1.583 173.200 174.900 -0.195 0.000 1.189 95 G CA -0.312 44.566 45.100 -0.369 0.000 0.962 95 G HN 0.686 nan 8.290 nan 0.000 0.486 96 D N 0.201 120.496 120.400 -0.176 0.000 2.354 96 D HA 0.217 4.856 4.640 -0.000 0.000 0.230 96 D C 0.448 176.564 176.300 -0.307 0.000 1.361 96 D CA -0.460 53.442 54.000 -0.163 0.000 0.992 96 D CB 0.816 41.613 40.800 -0.006 0.000 1.409 96 D HN 0.374 nan 8.370 nan 0.000 0.573 97 T N 1.319 115.584 114.554 -0.483 0.000 4.099 97 T HA 0.328 4.677 4.350 -0.000 0.000 0.223 97 T C 1.118 175.539 174.700 -0.465 0.000 0.968 97 T CA -0.444 61.065 62.100 -0.984 0.000 0.966 97 T CB -1.002 67.300 68.868 -0.944 0.000 1.328 97 T HN 0.302 nan 8.240 nan 0.000 0.783 98 I N 2.198 122.670 120.570 -0.162 0.000 2.556 98 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 98 I C 1.622 177.895 176.117 0.260 0.000 1.114 98 I CA -0.572 60.760 61.300 0.054 0.000 1.418 98 I CB 0.831 38.872 38.000 0.069 0.000 1.394 98 I HN 0.376 nan 8.210 nan 0.000 0.552 99 K N 5.109 125.638 120.400 0.216 0.000 2.097 99 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 99 K C 1.526 178.216 176.600 0.150 0.000 1.049 99 K CA 1.177 57.600 56.287 0.228 0.000 0.933 99 K CB -0.112 32.465 32.500 0.128 0.000 0.717 99 K HN 0.618 nan 8.250 nan 0.000 0.442 100 E N 1.078 121.346 120.200 0.114 0.000 2.118 100 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 100 E C 0.579 177.230 176.600 0.086 0.000 0.992 100 E CA 1.191 57.637 56.400 0.077 0.000 0.804 100 E CB -0.178 29.559 29.700 0.062 0.000 0.741 100 E HN 0.222 nan 8.360 nan 0.000 0.458 101 Q N -0.812 119.077 119.800 0.148 0.000 2.520 101 Q HA 0.226 4.566 4.340 -0.000 0.000 0.237 101 Q C -1.799 174.375 176.000 0.291 0.000 0.875 101 Q CA -0.012 55.888 55.803 0.161 0.000 1.028 101 Q CB -0.014 28.782 28.738 0.097 0.000 1.534 101 Q HN 0.056 nan 8.270 nan 0.000 0.471 102 F N 2.328 122.291 119.950 0.022 0.000 2.506 102 F HA 0.512 5.039 4.527 -0.001 0.000 0.351 102 F C 0.319 176.140 175.800 0.035 0.000 1.136 102 F CA -0.222 57.795 58.000 0.030 0.000 1.298 102 F CB 0.879 39.899 39.000 0.034 0.000 1.145 102 F HN 0.301 nan 8.300 nan 0.000 0.593 103 V N 3.217 123.217 119.914 0.142 0.000 2.760 103 V HA 0.343 4.463 4.120 -0.000 0.000 0.309 103 V C -1.587 174.533 176.094 0.044 0.000 1.077 103 V CA -0.974 61.371 62.300 0.076 0.000 0.910 103 V CB 2.200 34.023 31.823 -0.000 0.000 1.008 103 V HN 0.579 nan 8.190 nan 0.000 0.424 104 Y N 3.231 123.501 120.300 -0.050 0.000 2.401 104 Y HA 0.731 5.281 4.550 -0.000 0.000 0.330 104 Y C -1.035 174.767 175.900 -0.163 0.000 1.071 104 Y CA -0.575 57.441 58.100 -0.139 0.000 1.049 104 Y CB 2.039 40.413 38.460 -0.145 0.000 1.239 104 Y HN 0.423 nan 8.280 nan 0.000 0.437 105 V N 6.575 126.200 119.914 -0.481 0.000 2.604 105 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 105 V C -0.911 175.000 176.094 -0.305 0.000 1.043 105 V CA -0.872 61.287 62.300 -0.234 0.000 0.888 105 V CB 1.754 33.442 31.823 -0.225 0.000 0.995 105 V HN 0.608 nan 8.190 nan 0.000 0.429 106 F N 1.368 121.345 119.950 0.045 0.000 2.492 106 F HA 0.752 5.279 4.527 0.000 0.000 0.327 106 F C 1.046 176.854 175.800 0.013 0.000 1.079 106 F CA -0.310 57.731 58.000 0.068 0.000 0.967 106 F CB 1.801 40.860 39.000 0.098 0.000 1.169 106 F HN 0.631 nan 8.300 nan 0.000 0.472 107 G N 0.227 109.160 108.800 0.223 0.000 2.616 107 G HA2 0.374 4.334 3.960 -0.000 0.000 0.268 107 G HA3 0.374 4.334 3.960 -0.000 0.000 0.268 107 G C 0.945 175.935 174.900 0.149 0.000 1.213 107 G CA -0.261 44.913 45.100 0.123 0.000 0.926 107 G HN 0.913 nan 8.290 nan 0.000 0.523 108 G N -1.497 107.369 108.800 0.110 0.000 2.744 108 G HA2 0.470 4.430 3.960 -0.000 0.000 0.211 108 G HA3 0.470 4.430 3.960 -0.000 0.000 0.211 108 G C 0.983 175.949 174.900 0.109 0.000 1.143 108 G CA 0.957 46.115 45.100 0.095 0.000 0.788 108 G HN 1.965 nan 8.290 nan 0.000 0.534 109 G N -1.724 107.170 108.800 0.156 0.000 2.692 109 G HA2 0.138 4.097 3.960 -0.000 0.000 0.686 109 G HA3 0.138 4.097 3.960 -0.000 0.000 0.686 109 G C -0.573 174.448 174.900 0.203 0.000 1.243 109 G CA -0.351 44.863 45.100 0.191 0.000 0.782 109 G HN 0.650 nan 8.290 nan 0.000 0.625 110 T N 1.699 116.412 114.554 0.264 0.000 2.906 110 T HA 0.467 4.816 4.350 -0.000 0.000 0.302 110 T C 0.184 175.043 174.700 0.265 0.000 1.002 110 T CA -0.607 61.647 62.100 0.257 0.000 0.988 110 T CB 1.473 70.525 68.868 0.307 0.000 0.972 110 T HN 0.719 nan 8.240 nan 0.000 0.447 111 K N 3.539 124.054 120.400 0.191 0.000 2.316 111 K HA 0.444 4.764 4.320 -0.000 0.000 0.289 111 K C -0.665 176.066 176.600 0.217 0.000 1.070 111 K CA -0.384 56.007 56.287 0.172 0.000 0.928 111 K CB 0.411 32.974 32.500 0.106 0.000 1.039 111 K HN 0.318 nan 8.250 nan 0.000 0.480 112 V N 4.549 124.639 119.914 0.293 0.000 2.370 112 V HA 0.203 4.322 4.120 -0.000 0.000 0.279 112 V C -0.219 176.031 176.094 0.261 0.000 1.029 112 V CA -0.524 61.988 62.300 0.353 0.000 0.870 112 V CB 1.566 33.675 31.823 0.475 0.000 0.984 112 V HN 0.823 nan 8.190 nan 0.000 0.451 113 T N 4.857 119.541 114.554 0.217 0.000 2.823 113 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 113 T C -0.078 174.724 174.700 0.171 0.000 0.998 113 T CA -0.324 61.863 62.100 0.145 0.000 0.994 113 T CB 1.832 70.743 68.868 0.072 0.000 0.960 113 T HN 0.331 nan 8.240 nan 0.000 0.448 114 V N 0.000 119.996 119.914 0.137 0.000 2.409 114 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 114 V CA 0.000 62.377 62.300 0.128 0.000 1.235 114 V CB 0.000 31.887 31.823 0.108 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556