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 3dcq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 T N 2.528 117.059 114.554 -0.039 0.000 2.930 2 T HA 0.478 4.827 4.350 -0.001 0.000 0.306 2 T C -0.207 174.446 174.700 -0.079 0.000 1.045 2 T CA 0.301 62.368 62.100 -0.055 0.000 1.134 2 T CB 0.257 69.085 68.868 -0.067 0.000 0.961 2 T HN 0.515 nan 8.240 nan 0.000 0.545 3 Q N 0.406 120.156 119.800 -0.084 0.000 2.456 3 Q HA 0.526 4.866 4.340 -0.001 0.000 0.283 3 Q C 0.841 176.745 176.000 -0.160 0.000 1.084 3 Q CA -0.408 55.331 55.803 -0.107 0.000 0.801 3 Q CB 2.045 30.766 28.738 -0.028 0.000 1.434 3 Q HN 0.965 nan 8.270 nan 0.000 0.419 4 G N -0.008 108.629 108.800 -0.272 0.000 2.159 4 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.256 4 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.256 4 G C -0.192 174.378 174.900 -0.551 0.000 0.977 4 G CA 0.294 45.233 45.100 -0.268 0.000 0.652 4 G HN 0.330 nan 8.290 nan 0.000 0.531 5 V N 0.640 120.092 119.914 -0.770 0.000 2.459 5 V HA 0.834 4.953 4.120 -0.001 0.000 0.295 5 V C -0.364 175.214 176.094 -0.860 0.000 1.029 5 V CA -0.623 61.330 62.300 -0.579 0.000 0.874 5 V CB 1.327 32.981 31.823 -0.282 0.000 0.985 5 V HN 0.244 nan 8.190 nan 0.000 0.438 6 F N 1.013 120.941 119.950 -0.037 0.000 2.578 6 F HA 0.537 5.064 4.527 -0.001 0.000 0.311 6 F C 0.330 176.058 175.800 -0.121 0.000 1.094 6 F CA -0.686 57.286 58.000 -0.046 0.000 0.923 6 F CB 2.219 41.198 39.000 -0.036 0.000 1.230 6 F HN 0.253 nan 8.300 nan 0.000 0.450 7 T N 4.439 119.046 114.554 0.088 0.000 2.743 7 T HA 0.606 4.955 4.350 -0.001 0.000 0.292 7 T C -0.382 174.248 174.700 -0.117 0.000 0.972 7 T CA -0.339 61.742 62.100 -0.031 0.000 0.967 7 T CB 0.430 69.295 68.868 -0.005 0.000 0.926 7 T HN 0.166 nan 8.240 nan 0.000 0.459 8 L N 5.484 126.507 121.223 -0.334 0.000 2.365 8 L HA 0.567 4.907 4.340 -0.001 0.000 0.267 8 L C -1.880 174.785 176.870 -0.341 0.000 1.033 8 L CA -2.346 52.123 54.840 -0.619 0.000 0.802 8 L CB 0.406 41.803 42.059 -1.103 0.000 1.267 8 L HN 0.363 nan 8.230 nan 0.000 0.457 9 P HA 0.124 nan 4.420 nan 0.000 0.268 9 P C -1.004 176.212 177.300 -0.139 0.000 1.205 9 P CA -0.401 62.627 63.100 -0.120 0.000 0.771 9 P CB 0.594 32.275 31.700 -0.032 0.000 0.858 10 A N 3.235 126.010 122.820 -0.075 0.000 2.466 10 A HA 0.046 4.366 4.320 -0.001 0.000 0.238 10 A C 0.886 178.448 177.584 -0.037 0.000 1.074 10 A CA -0.092 51.911 52.037 -0.057 0.000 0.774 10 A CB -0.783 18.198 19.000 -0.031 0.000 1.015 10 A HN 0.721 nan 8.150 nan 0.000 0.498 11 N N -0.125 118.562 118.700 -0.021 0.000 2.714 11 N HA -0.135 4.604 4.740 -0.001 0.000 0.252 11 N C -0.541 174.974 175.510 0.008 0.000 1.014 11 N CA 1.670 54.720 53.050 -0.000 0.000 0.735 11 N CB -1.342 37.146 38.487 0.001 0.000 0.924 11 N HN 0.688 nan 8.380 nan 0.000 0.540 12 T N 0.581 115.140 114.554 0.008 0.000 2.824 12 T HA 0.367 4.717 4.350 -0.001 0.000 0.282 12 T C 0.611 175.375 174.700 0.107 0.000 0.993 12 T CA -0.712 61.404 62.100 0.027 0.000 0.967 12 T CB 1.854 70.695 68.868 -0.045 0.000 0.960 12 T HN 0.071 nan 8.240 nan 0.000 0.441 13 R N 2.113 122.670 120.500 0.095 0.000 2.543 13 R HA 0.537 4.877 4.340 -0.001 0.000 0.277 13 R C -0.497 175.924 176.300 0.201 0.000 1.074 13 R CA -0.188 55.958 56.100 0.077 0.000 1.076 13 R CB 0.238 30.554 30.300 0.026 0.000 0.993 13 R HN 0.630 nan 8.270 nan 0.000 0.459 14 F N -1.714 118.245 119.950 0.015 0.000 2.613 14 F HA 0.689 5.216 4.527 -0.001 0.000 0.310 14 F C -0.202 175.642 175.800 0.073 0.000 1.085 14 F CA -1.469 56.575 58.000 0.074 0.000 0.945 14 F CB 1.054 40.072 39.000 0.030 0.000 1.298 14 F HN 0.488 nan 8.300 nan 0.000 0.455 15 G N 0.559 109.472 108.800 0.189 0.000 2.412 15 G HA2 0.581 4.540 3.960 -0.001 0.000 0.318 15 G HA3 0.581 4.540 3.960 -0.001 0.000 0.318 15 G C -1.869 173.163 174.900 0.219 0.000 1.146 15 G CA -1.071 44.072 45.100 0.072 0.000 0.882 15 G HN 1.068 nan 8.290 nan 0.000 0.501 16 V N 1.005 121.014 119.914 0.158 0.000 2.623 16 V HA 0.805 4.925 4.120 -0.001 0.000 0.304 16 V C -0.628 175.568 176.094 0.170 0.000 1.054 16 V CA -0.341 62.124 62.300 0.275 0.000 0.882 16 V CB 2.123 34.175 31.823 0.382 0.000 1.002 16 V HN 0.858 nan 8.190 nan 0.000 0.424 17 T N 5.835 120.454 114.554 0.109 0.000 2.916 17 T HA 0.833 5.183 4.350 -0.001 0.000 0.298 17 T C -0.555 174.054 174.700 -0.152 0.000 1.031 17 T CA -0.052 61.949 62.100 -0.165 0.000 0.993 17 T CB 1.670 70.435 68.868 -0.171 0.000 1.045 17 T HN 1.161 nan 8.240 nan 0.000 0.454 18 A N 2.510 125.087 122.820 -0.405 0.000 2.355 18 A HA 0.931 5.250 4.320 -0.001 0.000 0.324 18 A C -1.415 175.894 177.584 -0.459 0.000 1.117 18 A CA -0.676 51.254 52.037 -0.177 0.000 0.785 18 A CB 0.784 19.843 19.000 0.098 0.000 1.254 18 A HN 0.714 nan 8.150 nan 0.000 0.453 19 F N 0.646 120.613 119.950 0.028 0.000 2.540 19 F HA 0.675 5.202 4.527 -0.001 0.000 0.317 19 F C 0.532 176.352 175.800 0.032 0.000 1.104 19 F CA -0.402 57.608 58.000 0.016 0.000 0.913 19 F CB 2.473 41.485 39.000 0.020 0.000 1.170 19 F HN 0.723 nan 8.300 nan 0.000 0.450 20 A N 2.401 125.332 122.820 0.184 0.000 2.337 20 A HA 0.745 5.064 4.320 -0.001 0.000 0.329 20 A C -0.702 176.946 177.584 0.106 0.000 1.146 20 A CA -0.645 51.466 52.037 0.122 0.000 0.800 20 A CB 0.845 19.891 19.000 0.076 0.000 1.220 20 A HN 0.790 nan 8.150 nan 0.000 0.472 21 N N 1.042 119.789 118.700 0.078 0.000 2.716 21 N HA 0.334 5.074 4.740 -0.001 0.000 0.245 21 N C -1.385 174.145 175.510 0.033 0.000 1.495 21 N CA 0.045 53.127 53.050 0.053 0.000 0.759 21 N CB 1.420 39.937 38.487 0.049 0.000 1.261 21 N HN 0.637 nan 8.380 nan 0.000 0.515 22 S N -0.956 114.761 115.700 0.028 0.000 2.565 22 S HA 0.276 4.746 4.470 -0.001 0.000 0.274 22 S C 0.367 174.976 174.600 0.014 0.000 1.144 22 S CA -0.297 57.911 58.200 0.015 0.000 0.849 22 S CB 1.160 64.366 63.200 0.010 0.000 1.103 22 S HN 0.094 nan 8.310 nan 0.000 0.455 23 S N 1.435 117.140 115.700 0.008 0.000 2.489 23 S HA 0.203 4.672 4.470 -0.001 0.000 0.228 23 S C 1.010 175.615 174.600 0.008 0.000 0.995 23 S CA 0.662 58.867 58.200 0.008 0.000 0.934 23 S CB -0.351 62.852 63.200 0.004 0.000 0.771 23 S HN 0.900 nan 8.310 nan 0.000 0.522 24 G N 1.476 110.280 108.800 0.007 0.000 2.370 24 G HA2 0.379 4.339 3.960 -0.001 0.000 0.272 24 G HA3 0.379 4.339 3.960 -0.001 0.000 0.272 24 G C -0.367 174.542 174.900 0.015 0.000 1.208 24 G CA -0.372 44.733 45.100 0.008 0.000 0.856 24 G HN 0.140 nan 8.290 nan 0.000 0.500 25 T N 3.458 118.022 114.554 0.017 0.000 2.829 25 T HA 0.105 4.455 4.350 -0.001 0.000 0.293 25 T C 0.331 175.048 174.700 0.029 0.000 0.970 25 T CA 0.212 62.326 62.100 0.023 0.000 1.168 25 T CB 0.556 69.436 68.868 0.020 0.000 0.911 25 T HN 0.416 nan 8.240 nan 0.000 0.535 26 Q N 2.452 122.276 119.800 0.040 0.000 2.235 26 Q HA 0.434 4.774 4.340 -0.001 0.000 0.250 26 Q C -0.241 175.796 176.000 0.060 0.000 0.909 26 Q CA -0.238 55.595 55.803 0.051 0.000 0.910 26 Q CB 1.691 30.470 28.738 0.068 0.000 1.223 26 Q HN 0.549 nan 8.270 nan 0.000 0.432 27 T N 1.326 115.914 114.554 0.057 0.000 2.890 27 T HA 0.435 4.784 4.350 -0.001 0.000 0.295 27 T C -0.546 174.190 174.700 0.059 0.000 0.993 27 T CA -0.443 61.689 62.100 0.054 0.000 0.979 27 T CB 1.183 70.069 68.868 0.030 0.000 0.967 27 T HN 0.217 nan 8.240 nan 0.000 0.441 28 V N 4.083 124.043 119.914 0.076 0.000 2.417 28 V HA 0.548 4.668 4.120 -0.001 0.000 0.291 28 V C -0.168 175.905 176.094 -0.036 0.000 1.024 28 V CA -0.887 61.458 62.300 0.075 0.000 0.861 28 V CB 1.711 33.650 31.823 0.192 0.000 0.985 28 V HN 0.745 nan 8.190 nan 0.000 0.436 29 N N 3.056 121.739 118.700 -0.029 0.000 2.342 29 N HA 0.633 5.373 4.740 -0.001 0.000 0.293 29 N C -1.200 174.284 175.510 -0.044 0.000 1.026 29 N CA -0.281 52.722 53.050 -0.078 0.000 0.857 29 N CB 2.057 40.520 38.487 -0.039 0.000 1.256 29 N HN 0.387 nan 8.380 nan 0.000 0.484 30 V N 3.738 123.602 119.914 -0.083 0.000 2.409 30 V HA 0.483 4.603 4.120 -0.001 0.000 0.291 30 V C -0.635 175.470 176.094 0.019 0.000 1.020 30 V CA -0.750 61.558 62.300 0.013 0.000 0.848 30 V CB 1.075 32.922 31.823 0.039 0.000 0.990 30 V HN 0.470 nan 8.190 nan 0.000 0.430 31 L N 5.579 126.830 121.223 0.048 0.000 2.325 31 L HA 0.676 5.015 4.340 -0.001 0.000 0.278 31 L C -0.135 176.773 176.870 0.064 0.000 1.023 31 L CA -0.260 54.601 54.840 0.036 0.000 0.811 31 L CB 1.907 43.976 42.059 0.016 0.000 1.249 31 L HN 0.386 nan 8.230 nan 0.000 0.431 32 V N 2.878 122.828 119.914 0.059 0.000 2.531 32 V HA 0.378 4.498 4.120 -0.001 0.000 0.301 32 V C 0.237 176.347 176.094 0.028 0.000 1.034 32 V CA -0.772 61.568 62.300 0.068 0.000 0.865 32 V CB 1.455 33.350 31.823 0.120 0.000 0.995 32 V HN 0.849 nan 8.190 nan 0.000 0.424 33 N N 4.899 123.603 118.700 0.007 0.000 2.727 33 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 33 N C 0.669 176.177 175.510 -0.003 0.000 1.048 33 N CA 1.144 54.192 53.050 -0.003 0.000 0.714 33 N CB -0.979 37.507 38.487 -0.001 0.000 0.959 33 N HN 0.900 nan 8.380 nan 0.000 0.544 34 N N -4.484 114.214 118.700 -0.003 0.000 2.828 34 N HA -0.219 4.521 4.740 -0.001 0.000 0.248 34 N C -0.184 175.324 175.510 -0.003 0.000 1.044 34 N CA 1.676 54.723 53.050 -0.005 0.000 0.851 34 N CB -1.625 36.857 38.487 -0.009 0.000 1.136 34 N HN 0.933 nan 8.380 nan 0.000 0.572 35 E N 0.217 120.417 120.200 0.001 0.000 2.187 35 E HA 0.528 4.878 4.350 -0.001 0.000 0.268 35 E C -0.174 176.424 176.600 -0.004 0.000 0.896 35 E CA -0.465 55.933 56.400 -0.003 0.000 0.766 35 E CB 0.865 30.563 29.700 -0.003 0.000 1.142 35 E HN 0.138 nan 8.360 nan 0.000 0.408 36 T N 1.611 116.156 114.554 -0.015 0.000 2.871 36 T HA 0.397 4.746 4.350 -0.001 0.000 0.296 36 T C 1.078 175.757 174.700 -0.035 0.000 0.998 36 T CA 0.731 62.813 62.100 -0.029 0.000 1.162 36 T CB 0.751 69.595 68.868 -0.041 0.000 0.947 36 T HN 0.869 nan 8.240 nan 0.000 0.536 37 A N 2.469 125.265 122.820 -0.041 0.000 2.287 37 A HA 0.741 5.061 4.320 -0.001 0.000 0.214 37 A C 0.836 178.361 177.584 -0.098 0.000 1.228 37 A CA 0.317 52.326 52.037 -0.046 0.000 0.939 37 A CB 0.542 19.539 19.000 -0.006 0.000 0.992 37 A HN 0.997 nan 8.150 nan 0.000 0.502 38 A N -1.249 121.470 122.820 -0.169 0.000 2.589 38 A HA 0.672 4.992 4.320 -0.001 0.000 0.296 38 A C -0.838 176.450 177.584 -0.494 0.000 1.062 38 A CA -0.230 51.603 52.037 -0.341 0.000 0.686 38 A CB 0.828 19.579 19.000 -0.415 0.000 1.282 38 A HN 0.195 nan 8.150 nan 0.000 0.404 39 T N 1.425 115.614 114.554 -0.608 0.000 2.971 39 T HA 0.697 5.047 4.350 -0.001 0.000 0.304 39 T C -1.397 173.014 174.700 -0.481 0.000 1.038 39 T CA -0.111 61.698 62.100 -0.485 0.000 1.007 39 T CB 0.572 69.323 68.868 -0.194 0.000 1.055 39 T HN 0.440 nan 8.240 nan 0.000 0.451 40 F N 0.899 120.852 119.950 0.006 0.000 2.593 40 F HA 0.875 5.402 4.527 -0.000 0.000 0.320 40 F C 0.487 176.288 175.800 0.001 0.000 1.060 40 F CA -1.123 56.874 58.000 -0.005 0.000 0.940 40 F CB 2.210 41.200 39.000 -0.015 0.000 1.268 40 F HN 0.536 nan 8.300 nan 0.000 0.475 41 S N -0.367 115.457 115.700 0.206 0.000 2.565 41 S HA 0.884 5.354 4.470 -0.001 0.000 0.269 41 S C -0.848 173.799 174.600 0.078 0.000 1.153 41 S CA 0.044 58.311 58.200 0.113 0.000 0.835 41 S CB 1.801 65.044 63.200 0.073 0.000 1.122 41 S HN 1.436 nan 8.310 nan 0.000 0.462 42 G N 1.468 110.302 108.800 0.057 0.000 2.349 42 G HA2 0.490 4.450 3.960 -0.001 0.000 0.294 42 G HA3 0.490 4.450 3.960 -0.001 0.000 0.294 42 G C -2.385 172.536 174.900 0.034 0.000 1.380 42 G CA -0.349 44.773 45.100 0.037 0.000 0.811 42 G HN 0.627 nan 8.290 nan 0.000 0.519 43 Q N 0.198 120.014 119.800 0.027 0.000 2.374 43 Q HA 0.611 4.951 4.340 -0.001 0.000 0.250 43 Q C -1.500 174.514 176.000 0.024 0.000 0.918 43 Q CA -0.498 55.320 55.803 0.025 0.000 0.778 43 Q CB 1.470 30.221 28.738 0.020 0.000 1.328 43 Q HN 1.054 nan 8.270 nan 0.000 0.445 44 S N 1.674 117.392 115.700 0.029 0.000 2.533 44 S HA 0.541 5.011 4.470 -0.001 0.000 0.271 44 S C -0.089 174.531 174.600 0.034 0.000 1.143 44 S CA 0.019 58.237 58.200 0.030 0.000 0.891 44 S CB 1.351 64.572 63.200 0.035 0.000 1.105 44 S HN 0.558 nan 8.310 nan 0.000 0.468 45 T N 0.639 115.210 114.554 0.028 0.000 3.174 45 T HA 0.333 4.682 4.350 -0.001 0.000 0.269 45 T C 0.256 174.973 174.700 0.029 0.000 1.017 45 T CA -0.259 61.857 62.100 0.026 0.000 0.899 45 T CB -0.481 68.398 68.868 0.018 0.000 1.077 45 T HN 0.416 nan 8.240 nan 0.000 0.552 46 N N 1.758 120.480 118.700 0.036 0.000 2.497 46 N HA 0.199 4.938 4.740 -0.001 0.000 0.284 46 N C 0.052 175.597 175.510 0.059 0.000 1.459 46 N CA -0.301 52.772 53.050 0.038 0.000 0.899 46 N CB -0.449 38.055 38.487 0.029 0.000 1.316 46 N HN 0.231 nan 8.380 nan 0.000 0.500 47 N N -0.374 118.374 118.700 0.081 0.000 2.725 47 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 47 N C -0.691 174.934 175.510 0.192 0.000 1.103 47 N CA 0.781 53.920 53.050 0.148 0.000 0.707 47 N CB -1.238 37.316 38.487 0.111 0.000 1.043 47 N HN 0.470 nan 8.380 nan 0.000 0.553 48 A N -0.493 122.391 122.820 0.107 0.000 2.540 48 A HA 0.307 4.627 4.320 -0.001 0.000 0.239 48 A C 0.699 178.287 177.584 0.007 0.000 1.061 48 A CA 0.173 52.242 52.037 0.053 0.000 0.758 48 A CB 0.496 19.507 19.000 0.019 0.000 0.991 48 A HN 0.344 nan 8.150 nan 0.000 0.502 49 V N 5.637 125.494 119.914 -0.095 0.000 2.276 49 V HA 0.017 4.137 4.120 -0.001 0.000 0.249 49 V C 1.481 177.396 176.094 -0.299 0.000 1.160 49 V CA 0.636 62.717 62.300 -0.365 0.000 1.042 49 V CB -0.741 30.859 31.823 -0.373 0.000 1.224 49 V HN 0.833 nan 8.190 nan 0.000 0.496 50 I N 1.143 121.560 120.570 -0.254 0.000 2.756 50 I HA 0.314 4.483 4.170 -0.001 0.000 0.262 50 I C 0.903 176.846 176.117 -0.290 0.000 1.225 50 I CA 0.957 62.153 61.300 -0.173 0.000 1.472 50 I CB -0.079 37.892 38.000 -0.049 0.000 1.094 50 I HN 0.561 nan 8.210 nan 0.000 0.454 51 G N -0.408 108.019 108.800 -0.620 0.000 2.616 51 G HA2 0.482 4.442 3.960 -0.001 0.000 0.294 51 G HA3 0.482 4.442 3.960 -0.001 0.000 0.294 51 G C -1.421 172.663 174.900 -1.359 0.000 1.489 51 G CA -0.102 44.326 45.100 -1.120 0.000 0.836 51 G HN 0.061 nan 8.290 nan 0.000 0.527 52 T N -0.644 113.340 114.554 -0.950 0.000 2.982 52 T HA 0.728 5.077 4.350 -0.001 0.000 0.321 52 T C -1.221 173.374 174.700 -0.175 0.000 1.229 52 T CA -0.389 61.402 62.100 -0.515 0.000 1.044 52 T CB 1.941 70.624 68.868 -0.309 0.000 1.184 52 T HN 0.943 nan 8.240 nan 0.000 0.477 53 Q N 2.366 122.180 119.800 0.023 0.000 2.522 53 Q HA 0.653 4.992 4.340 -0.001 0.000 0.285 53 Q C -2.052 173.933 176.000 -0.025 0.000 0.982 53 Q CA -0.784 55.064 55.803 0.075 0.000 0.805 53 Q CB 2.155 31.046 28.738 0.254 0.000 1.457 53 Q HN 0.547 nan 8.270 nan 0.000 0.394 54 V N 3.691 123.555 119.914 -0.083 0.000 2.398 54 V HA 0.548 4.668 4.120 -0.001 0.000 0.286 54 V C -0.283 175.645 176.094 -0.276 0.000 1.026 54 V CA -0.375 61.819 62.300 -0.178 0.000 0.868 54 V CB 1.185 32.942 31.823 -0.109 0.000 0.982 54 V HN 0.644 nan 8.190 nan 0.000 0.443 55 L N 3.565 124.443 121.223 -0.574 0.000 2.283 55 L HA 0.661 5.001 4.340 -0.001 0.000 0.259 55 L C -0.320 176.234 176.870 -0.526 0.000 1.027 55 L CA -0.774 53.704 54.840 -0.603 0.000 0.828 55 L CB 2.189 43.734 42.059 -0.857 0.000 1.380 55 L HN 0.535 nan 8.230 nan 0.000 0.425 56 N N -0.418 118.172 118.700 -0.185 0.000 2.342 56 N HA 0.130 4.869 4.740 -0.001 0.000 0.293 56 N C 0.518 176.161 175.510 0.222 0.000 1.026 56 N CA -0.107 52.957 53.050 0.023 0.000 0.857 56 N CB 2.107 40.594 38.487 0.001 0.000 1.256 56 N HN 0.688 nan 8.380 nan 0.000 0.484 57 S N 1.974 117.854 115.700 0.300 0.000 2.474 57 S HA 0.085 4.555 4.470 -0.001 0.000 0.235 57 S C 1.160 175.791 174.600 0.051 0.000 0.997 57 S CA 0.658 58.957 58.200 0.164 0.000 0.949 57 S CB -0.701 62.440 63.200 -0.098 0.000 0.766 57 S HN 1.043 nan 8.310 nan 0.000 0.517 58 G N 1.179 110.006 108.800 0.044 0.000 2.804 58 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.230 58 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.230 58 G C 0.706 175.603 174.900 -0.006 0.000 1.386 58 G CA 0.506 45.615 45.100 0.016 0.000 0.875 58 G HN 1.232 nan 8.290 nan 0.000 0.557 59 S N -0.951 114.746 115.700 -0.006 0.000 2.399 59 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 59 S C 2.575 177.163 174.600 -0.020 0.000 1.022 59 S CA 2.466 60.659 58.200 -0.012 0.000 0.983 59 S CB -0.491 62.704 63.200 -0.008 0.000 0.803 59 S HN 2.282 nan 8.310 nan 0.000 0.480 60 S N 0.771 116.457 115.700 -0.023 0.000 2.446 60 S HA 0.362 4.831 4.470 -0.001 0.000 0.225 60 S C 1.889 176.458 174.600 -0.053 0.000 1.016 60 S CA 0.795 58.977 58.200 -0.031 0.000 0.943 60 S CB -0.981 62.203 63.200 -0.026 0.000 0.786 60 S HN 1.536 nan 8.310 nan 0.000 0.508 61 G N 1.480 110.237 108.800 -0.071 0.000 2.189 61 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 61 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 61 G C -0.005 174.804 174.900 -0.153 0.000 0.975 61 G CA 0.642 45.661 45.100 -0.135 0.000 0.644 61 G HN 0.809 nan 8.290 nan 0.000 0.537 62 K N 0.443 120.787 120.400 -0.092 0.000 2.312 62 K HA 0.541 4.860 4.320 -0.001 0.000 0.287 62 K C -0.323 176.231 176.600 -0.077 0.000 1.062 62 K CA -0.458 55.781 56.287 -0.079 0.000 0.934 62 K CB 0.839 33.311 32.500 -0.048 0.000 1.027 62 K HN 0.054 nan 8.250 nan 0.000 0.478 63 V N 4.474 124.339 119.914 -0.081 0.000 2.656 63 V HA 0.322 4.442 4.120 -0.001 0.000 0.307 63 V C -0.820 175.302 176.094 0.047 0.000 1.051 63 V CA -0.832 61.445 62.300 -0.038 0.000 0.893 63 V CB 1.656 33.356 31.823 -0.205 0.000 0.999 63 V HN 0.855 nan 8.190 nan 0.000 0.426 64 Q N 2.643 122.482 119.800 0.064 0.000 2.331 64 Q HA 0.747 5.086 4.340 -0.001 0.000 0.272 64 Q C -2.061 173.999 176.000 0.100 0.000 1.062 64 Q CA -0.492 55.338 55.803 0.046 0.000 0.806 64 Q CB 2.614 31.348 28.738 -0.007 0.000 1.312 64 Q HN 0.570 nan 8.270 nan 0.000 0.431 65 V N 3.622 123.610 119.914 0.124 0.000 2.459 65 V HA 0.451 4.570 4.120 -0.001 0.000 0.295 65 V C -0.619 175.530 176.094 0.092 0.000 1.029 65 V CA -0.537 61.852 62.300 0.150 0.000 0.874 65 V CB 1.680 33.653 31.823 0.251 0.000 0.985 65 V HN 0.802 nan 8.190 nan 0.000 0.438 66 Q N 2.862 122.706 119.800 0.073 0.000 2.375 66 Q HA 0.790 5.129 4.340 -0.001 0.000 0.271 66 Q C -1.633 174.403 176.000 0.061 0.000 1.074 66 Q CA -0.746 55.088 55.803 0.052 0.000 0.808 66 Q CB 3.156 31.910 28.738 0.026 0.000 1.327 66 Q HN 0.541 nan 8.270 nan 0.000 0.441 67 V N 1.117 121.067 119.914 0.059 0.000 2.686 67 V HA 0.565 4.684 4.120 -0.001 0.000 0.306 67 V C -0.772 175.346 176.094 0.041 0.000 1.065 67 V CA -0.544 61.793 62.300 0.061 0.000 0.894 67 V CB 2.161 34.032 31.823 0.079 0.000 1.004 67 V HN 0.743 nan 8.190 nan 0.000 0.424 68 S N 2.423 118.143 115.700 0.034 0.000 2.548 68 S HA 0.816 5.285 4.470 -0.001 0.000 0.286 68 S C -1.019 173.594 174.600 0.021 0.000 1.098 68 S CA -0.586 57.628 58.200 0.022 0.000 0.930 68 S CB 2.252 65.462 63.200 0.016 0.000 1.070 68 S HN 0.473 nan 8.310 nan 0.000 0.480 69 V N 3.127 123.049 119.914 0.013 0.000 2.482 69 V HA 0.421 4.541 4.120 -0.001 0.000 0.295 69 V C -0.154 175.944 176.094 0.007 0.000 1.026 69 V CA -0.818 61.489 62.300 0.011 0.000 0.856 69 V CB 1.029 32.855 31.823 0.005 0.000 1.001 69 V HN 1.105 nan 8.190 nan 0.000 0.424 70 N N 3.926 122.631 118.700 0.009 0.000 2.727 70 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 70 N C 1.041 176.554 175.510 0.005 0.000 1.048 70 N CA 0.667 53.721 53.050 0.007 0.000 0.714 70 N CB -0.677 37.812 38.487 0.005 0.000 0.959 70 N HN 1.426 nan 8.380 nan 0.000 0.544 71 G N -0.779 108.024 108.800 0.006 0.000 2.157 71 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.248 71 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.248 71 G C -0.067 174.835 174.900 0.005 0.000 0.979 71 G CA 0.291 45.394 45.100 0.005 0.000 0.650 71 G HN 0.463 nan 8.290 nan 0.000 0.529 72 R N 0.446 120.949 120.500 0.005 0.000 2.437 72 R HA 0.457 4.797 4.340 -0.001 0.000 0.310 72 R C -2.974 173.330 176.300 0.007 0.000 0.955 72 R CA -2.010 54.093 56.100 0.004 0.000 0.851 72 R CB 2.076 32.377 30.300 0.001 0.000 1.161 72 R HN 0.030 nan 8.270 nan 0.000 0.446 73 P HA 0.044 nan 4.420 nan 0.000 0.271 73 P C -0.591 176.716 177.300 0.013 0.000 1.216 73 P CA 0.275 63.384 63.100 0.014 0.000 0.771 73 P CB 0.891 32.600 31.700 0.015 0.000 0.864 74 S N 1.454 117.164 115.700 0.017 0.000 2.632 74 S HA 0.170 4.640 4.470 -0.001 0.000 0.267 74 S C -0.058 174.561 174.600 0.031 0.000 1.276 74 S CA -0.366 57.837 58.200 0.005 0.000 0.998 74 S CB 0.265 63.464 63.200 -0.001 0.000 0.953 74 S HN 0.462 nan 8.310 nan 0.000 0.547 75 D N 0.922 121.340 120.400 0.031 0.000 2.351 75 D HA 0.330 4.969 4.640 -0.001 0.000 0.251 75 D C -0.732 175.698 176.300 0.216 0.000 1.137 75 D CA -0.055 54.016 54.000 0.120 0.000 0.879 75 D CB 0.309 41.208 40.800 0.166 0.000 1.181 75 D HN 0.270 nan 8.370 nan 0.000 0.448 76 L N 3.244 124.581 121.223 0.190 0.000 2.334 76 L HA 0.655 4.994 4.340 -0.001 0.000 0.272 76 L C -0.323 176.646 176.870 0.164 0.000 1.020 76 L CA -1.277 53.680 54.840 0.195 0.000 0.812 76 L CB 1.641 43.769 42.059 0.114 0.000 1.264 76 L HN 0.292 nan 8.230 nan 0.000 0.439 77 V N -0.915 119.090 119.914 0.151 0.000 2.841 77 V HA 0.948 5.067 4.120 -0.001 0.000 0.310 77 V C -0.465 175.688 176.094 0.098 0.000 1.090 77 V CA -0.448 61.877 62.300 0.042 0.000 0.930 77 V CB 1.633 33.397 31.823 -0.098 0.000 1.014 77 V HN 0.919 nan 8.190 nan 0.000 0.425 78 S N 1.491 117.243 115.700 0.088 0.000 2.587 78 S HA 1.027 5.497 4.470 -0.001 0.000 0.269 78 S C -0.616 174.092 174.600 0.181 0.000 1.154 78 S CA -0.252 58.063 58.200 0.192 0.000 0.824 78 S CB 1.506 64.848 63.200 0.237 0.000 1.118 78 S HN 2.711 nan 8.310 nan 0.000 0.462 79 A N 0.423 123.416 122.820 0.289 0.000 2.586 79 A HA 0.783 5.102 4.320 -0.001 0.000 0.291 79 A C -1.747 176.012 177.584 0.291 0.000 1.062 79 A CA -0.652 51.529 52.037 0.240 0.000 0.666 79 A CB 1.496 20.564 19.000 0.115 0.000 1.281 79 A HN 0.984 nan 8.150 nan 0.000 0.421 80 Q N 0.424 120.364 119.800 0.233 0.000 2.353 80 Q HA 0.681 5.021 4.340 -0.001 0.000 0.268 80 Q C -1.943 174.109 176.000 0.087 0.000 1.045 80 Q CA -0.653 55.245 55.803 0.158 0.000 0.811 80 Q CB 2.194 31.070 28.738 0.230 0.000 1.305 80 Q HN 1.219 nan 8.270 nan 0.000 0.447 81 V N 5.678 125.625 119.914 0.056 0.000 2.656 81 V HA 0.612 4.731 4.120 -0.001 0.000 0.307 81 V C -1.311 174.805 176.094 0.037 0.000 1.051 81 V CA -0.614 61.713 62.300 0.044 0.000 0.893 81 V CB 1.859 33.694 31.823 0.020 0.000 0.999 81 V HN 0.813 nan 8.190 nan 0.000 0.426 82 I N 6.986 127.559 120.570 0.005 0.000 2.436 82 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 82 I C -0.721 175.395 176.117 -0.002 0.000 1.010 82 I CA -0.591 60.684 61.300 -0.041 0.000 1.098 82 I CB 1.834 39.795 38.000 -0.064 0.000 1.266 82 I HN 0.366 nan 8.210 nan 0.000 0.434 83 L N 4.788 126.017 121.223 0.010 0.000 2.317 83 L HA 0.333 4.673 4.340 -0.001 0.000 0.281 83 L C 1.048 177.913 176.870 -0.008 0.000 1.024 83 L CA -0.489 54.365 54.840 0.024 0.000 0.810 83 L CB 1.634 43.743 42.059 0.084 0.000 1.240 83 L HN 0.734 nan 8.230 nan 0.000 0.427 84 T N 2.275 116.826 114.554 -0.005 0.000 3.799 84 T HA -0.265 4.084 4.350 -0.001 0.000 0.358 84 T C 0.995 175.685 174.700 -0.018 0.000 0.759 84 T CA 1.241 63.336 62.100 -0.009 0.000 1.869 84 T CB -1.205 67.659 68.868 -0.007 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.451 118.236 118.700 -0.021 0.000 2.681 85 N HA -0.182 4.557 4.740 -0.001 0.000 0.250 85 N C 0.535 176.023 175.510 -0.036 0.000 1.133 85 N CA 2.133 55.169 53.050 -0.022 0.000 0.732 85 N CB -0.388 38.094 38.487 -0.008 0.000 1.107 85 N HN 0.813 nan 8.380 nan 0.000 0.559 86 E N -1.718 118.444 120.200 -0.064 0.000 2.684 86 E HA 0.160 4.510 4.350 -0.001 0.000 0.204 86 E C -0.172 176.323 176.600 -0.175 0.000 0.900 86 E CA -0.212 56.138 56.400 -0.084 0.000 1.481 86 E CB 0.014 29.679 29.700 -0.057 0.000 1.468 86 E HN 0.231 nan 8.360 nan 0.000 0.778 87 L N 3.163 124.267 121.223 -0.198 0.000 2.264 87 L HA 0.335 4.674 4.340 -0.001 0.000 0.289 87 L C -0.618 175.951 176.870 -0.502 0.000 1.044 87 L CA -0.108 54.525 54.840 -0.345 0.000 0.807 87 L CB 0.588 42.512 42.059 -0.226 0.000 1.192 87 L HN -0.108 nan 8.230 nan 0.000 0.425 88 N N 5.240 123.400 118.700 -0.900 0.000 2.362 88 N HA 0.449 5.188 4.740 -0.001 0.000 0.298 88 N C -1.530 173.301 175.510 -1.132 0.000 1.048 88 N CA -0.235 52.133 53.050 -1.138 0.000 0.858 88 N CB 1.565 38.672 38.487 -2.301 0.000 1.218 88 N HN 0.356 nan 8.380 nan 0.000 0.488 89 F N 0.704 120.348 119.950 -0.510 0.000 2.518 89 F HA 0.491 5.018 4.527 -0.001 0.000 0.323 89 F C 0.073 175.717 175.800 -0.260 0.000 1.129 89 F CA -0.916 56.914 58.000 -0.284 0.000 0.920 89 F CB 1.728 40.632 39.000 -0.161 0.000 1.160 89 F HN 0.360 nan 8.300 nan 0.000 0.440 90 A N 5.331 128.090 122.820 -0.101 0.000 2.273 90 A HA 0.847 5.167 4.320 -0.001 0.000 0.315 90 A C -1.065 176.350 177.584 -0.281 0.000 1.256 90 A CA -0.536 51.191 52.037 -0.516 0.000 0.851 90 A CB 0.446 18.652 19.000 -1.324 0.000 1.172 90 A HN 0.787 nan 8.150 nan 0.000 0.508 91 L N 2.705 123.908 121.223 -0.034 0.000 2.334 91 L HA 0.755 5.095 4.340 -0.001 0.000 0.276 91 L C -0.725 176.306 176.870 0.267 0.000 1.014 91 L CA -0.957 53.956 54.840 0.121 0.000 0.815 91 L CB 1.901 44.014 42.059 0.089 0.000 1.268 91 L HN 0.384 nan 8.230 nan 0.000 0.428 92 V N 1.049 121.114 119.914 0.251 0.000 2.760 92 V HA 0.774 4.893 4.120 -0.001 0.000 0.309 92 V C 0.168 176.389 176.094 0.212 0.000 1.077 92 V CA -0.484 61.979 62.300 0.273 0.000 0.910 92 V CB 1.911 33.924 31.823 0.317 0.000 1.008 92 V HN 0.892 nan 8.190 nan 0.000 0.424 93 G N 2.033 110.956 108.800 0.205 0.000 2.511 93 G HA2 0.845 4.804 3.960 -0.001 0.000 0.318 93 G HA3 0.845 4.804 3.960 -0.001 0.000 0.318 93 G C -0.704 174.359 174.900 0.272 0.000 1.210 93 G CA -0.323 44.910 45.100 0.222 0.000 0.969 93 G HN 1.079 nan 8.290 nan 0.000 0.484 94 S N -0.780 115.059 115.700 0.232 0.000 2.550 94 S HA 0.664 5.133 4.470 -0.001 0.000 0.270 94 S C -1.526 173.001 174.600 -0.123 0.000 1.145 94 S CA -0.879 57.403 58.200 0.136 0.000 0.852 94 S CB 2.523 65.781 63.200 0.097 0.000 1.119 94 S HN 0.690 nan 8.310 nan 0.000 0.465 95 E N 0.709 120.691 120.200 -0.363 0.000 2.199 95 E HA 0.488 4.837 4.350 -0.001 0.000 0.265 95 E C -0.677 175.765 176.600 -0.263 0.000 0.882 95 E CA -0.576 55.478 56.400 -0.576 0.000 0.759 95 E CB 1.462 30.361 29.700 -1.334 0.000 1.148 95 E HN 0.712 nan 8.360 nan 0.000 0.412 96 D N 2.281 122.579 120.400 -0.171 0.000 2.398 96 D HA 0.246 4.885 4.640 -0.001 0.000 0.210 96 D C 0.747 177.000 176.300 -0.078 0.000 1.094 96 D CA 0.168 54.114 54.000 -0.090 0.000 0.839 96 D CB 0.587 41.358 40.800 -0.049 0.000 0.963 96 D HN 0.392 nan 8.370 nan 0.000 0.506 97 G N -0.280 108.457 108.800 -0.105 0.000 3.310 97 G HA2 0.391 4.350 3.960 -0.001 0.000 0.174 97 G HA3 0.391 4.350 3.960 -0.001 0.000 0.174 97 G C 0.479 175.339 174.900 -0.067 0.000 1.097 97 G CA 0.118 45.177 45.100 -0.068 0.000 0.795 97 G HN 0.142 nan 8.290 nan 0.000 0.670 98 T N -1.828 112.699 114.554 -0.045 0.000 3.004 98 T HA 0.123 4.473 4.350 -0.001 0.000 0.266 98 T C 1.185 175.878 174.700 -0.012 0.000 0.986 98 T CA 1.134 63.220 62.100 -0.023 0.000 0.902 98 T CB 0.405 69.267 68.868 -0.008 0.000 1.118 98 T HN 0.396 nan 8.240 nan 0.000 0.522 99 D N 2.124 122.510 120.400 -0.022 0.000 2.347 99 D HA -0.062 4.577 4.640 -0.001 0.000 0.215 99 D C 0.459 176.772 176.300 0.021 0.000 0.976 99 D CA 0.155 54.154 54.000 -0.001 0.000 0.884 99 D CB -1.199 39.599 40.800 -0.004 0.000 0.915 99 D HN 0.609 nan 8.370 nan 0.000 0.526 100 N N 0.748 119.446 118.700 -0.002 0.000 2.735 100 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 100 N C -0.440 175.189 175.510 0.198 0.000 1.083 100 N CA 0.636 53.746 53.050 0.100 0.000 0.703 100 N CB -0.707 37.918 38.487 0.229 0.000 1.005 100 N HN 0.452 nan 8.380 nan 0.000 0.550 101 D N -0.932 119.510 120.400 0.071 0.000 2.348 101 D HA -0.109 4.530 4.640 -0.001 0.000 0.211 101 D C 0.366 176.777 176.300 0.186 0.000 0.998 101 D CA 0.246 54.312 54.000 0.110 0.000 0.873 101 D CB -0.291 40.537 40.800 0.046 0.000 0.925 101 D HN 0.555 nan 8.370 nan 0.000 0.524 102 Y N 0.641 120.953 120.300 0.019 0.000 3.875 102 Y HA -0.302 4.248 4.550 -0.001 0.000 0.216 102 Y C 0.678 176.597 175.900 0.032 0.000 1.148 102 Y CA 0.882 58.998 58.100 0.027 0.000 1.629 102 Y CB -2.234 36.240 38.460 0.025 0.000 1.506 102 Y HN 0.354 nan 8.280 nan 0.000 0.629 103 N N -2.032 116.717 118.700 0.081 0.000 2.200 103 N HA 0.043 4.783 4.740 -0.001 0.000 0.224 103 N C 0.686 176.231 175.510 0.058 0.000 1.179 103 N CA 0.552 53.645 53.050 0.072 0.000 0.877 103 N CB 0.140 38.655 38.487 0.045 0.000 1.072 103 N HN 0.212 nan 8.380 nan 0.000 0.519 104 D N 1.258 121.673 120.400 0.025 0.000 2.123 104 D HA -0.059 4.581 4.640 -0.001 0.000 0.196 104 D C 0.193 176.532 176.300 0.064 0.000 0.992 104 D CA 1.451 55.465 54.000 0.022 0.000 0.833 104 D CB 0.079 40.865 40.800 -0.023 0.000 0.954 104 D HN 0.510 nan 8.370 nan 0.000 0.455 105 A N 0.331 123.205 122.820 0.089 0.000 2.375 105 A HA 0.531 4.851 4.320 -0.001 0.000 0.295 105 A C -0.907 176.780 177.584 0.171 0.000 1.066 105 A CA -0.562 51.556 52.037 0.134 0.000 0.722 105 A CB 1.931 21.005 19.000 0.124 0.000 1.206 105 A HN -0.076 nan 8.150 nan 0.000 0.435 106 V N 2.944 122.997 119.914 0.232 0.000 2.495 106 V HA 0.569 4.689 4.120 -0.001 0.000 0.298 106 V C -0.414 175.898 176.094 0.363 0.000 1.031 106 V CA -0.466 61.984 62.300 0.250 0.000 0.871 106 V CB 1.660 33.584 31.823 0.169 0.000 0.988 106 V HN 0.687 nan 8.190 nan 0.000 0.432 107 V N 5.380 125.477 119.914 0.306 0.000 2.540 107 V HA 0.568 4.688 4.120 -0.001 0.000 0.302 107 V C -0.457 175.815 176.094 0.296 0.000 1.035 107 V CA -0.634 61.858 62.300 0.320 0.000 0.873 107 V CB 2.152 34.150 31.823 0.291 0.000 0.992 107 V HN 0.573 nan 8.190 nan 0.000 0.428 108 V N 6.078 126.185 119.914 0.322 0.000 2.487 108 V HA 0.539 4.659 4.120 -0.001 0.000 0.298 108 V C -0.377 175.868 176.094 0.251 0.000 1.028 108 V CA -0.372 62.095 62.300 0.279 0.000 0.860 108 V CB 1.840 33.873 31.823 0.350 0.000 0.991 108 V HN 0.697 nan 8.190 nan 0.000 0.427 109 I N 6.332 127.016 120.570 0.190 0.000 2.404 109 I HA 0.516 4.685 4.170 -0.001 0.000 0.293 109 I C -0.436 175.818 176.117 0.228 0.000 0.992 109 I CA -0.341 61.106 61.300 0.245 0.000 1.149 109 I CB 1.744 39.831 38.000 0.144 0.000 1.315 109 I HN 0.766 nan 8.210 nan 0.000 0.446 110 N N 6.493 125.348 118.700 0.259 0.000 2.225 110 N HA 0.540 5.280 4.740 -0.001 0.000 0.298 110 N C -1.715 173.949 175.510 0.257 0.000 1.076 110 N CA -0.697 52.372 53.050 0.031 0.000 0.792 110 N CB 2.397 40.775 38.487 -0.182 0.000 1.498 110 N HN 0.735 nan 8.380 nan 0.000 0.474 111 W N -0.084 121.125 121.300 -0.153 0.000 3.146 111 W HA 0.658 5.317 4.660 -0.000 0.000 0.319 111 W C -3.173 173.269 176.519 -0.129 0.000 1.258 111 W CA -1.507 55.796 57.345 -0.070 0.000 1.189 111 W CB 0.604 30.072 29.460 0.013 0.000 1.412 111 W HN 0.316 nan 8.180 nan 0.000 0.567 112 P HA 0.376 nan 4.420 nan 0.000 0.278 112 P C -0.682 176.679 177.300 0.101 0.000 1.266 112 P CA -0.107 63.122 63.100 0.215 0.000 0.807 112 P CB 1.970 33.763 31.700 0.155 0.000 1.094 113 L N -0.728 120.562 121.223 0.112 0.000 2.421 113 L HA 0.734 5.073 4.340 -0.001 0.000 0.267 113 L C 1.076 177.970 176.870 0.039 0.000 1.036 113 L CA -0.472 54.404 54.840 0.059 0.000 0.829 113 L CB 0.522 42.616 42.059 0.058 0.000 1.437 113 L HN 0.754 nan 8.230 nan 0.000 0.488 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925