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 1ovs_1_A 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.548 117.080 114.554 -0.036 0.000 2.940 2 T HA 0.439 4.788 4.350 -0.002 0.000 0.309 2 T C -0.165 174.490 174.700 -0.074 0.000 1.056 2 T CA 0.414 62.482 62.100 -0.053 0.000 1.137 2 T CB 0.149 68.979 68.868 -0.064 0.000 0.976 2 T HN 0.528 nan 8.240 nan 0.000 0.547 3 Q N 0.297 120.046 119.800 -0.085 0.000 2.456 3 Q HA 0.533 4.871 4.340 -0.002 0.000 0.283 3 Q C 0.863 176.760 176.000 -0.171 0.000 1.084 3 Q CA -0.306 55.431 55.803 -0.110 0.000 0.801 3 Q CB 1.970 30.686 28.738 -0.037 0.000 1.434 3 Q HN 0.957 nan 8.270 nan 0.000 0.419 4 G N -0.103 108.530 108.800 -0.279 0.000 2.159 4 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.256 4 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.256 4 G C -0.213 174.319 174.900 -0.612 0.000 0.977 4 G CA 0.353 45.263 45.100 -0.317 0.000 0.652 4 G HN 0.317 nan 8.290 nan 0.000 0.531 5 V N 0.665 120.102 119.914 -0.796 0.000 2.417 5 V HA 0.817 4.935 4.120 -0.002 0.000 0.291 5 V C -0.362 175.229 176.094 -0.837 0.000 1.024 5 V CA -0.668 61.265 62.300 -0.611 0.000 0.861 5 V CB 1.236 32.884 31.823 -0.292 0.000 0.985 5 V HN 0.241 nan 8.190 nan 0.000 0.436 6 F N 1.101 121.030 119.950 -0.035 0.000 2.565 6 F HA 0.549 5.076 4.527 -0.001 0.000 0.313 6 F C 0.394 176.133 175.800 -0.102 0.000 1.091 6 F CA -0.738 57.242 58.000 -0.033 0.000 0.915 6 F CB 2.208 41.203 39.000 -0.009 0.000 1.208 6 F HN 0.243 nan 8.300 nan 0.000 0.453 7 T N 4.576 119.194 114.554 0.108 0.000 2.781 7 T HA 0.568 4.917 4.350 -0.002 0.000 0.305 7 T C -0.273 174.382 174.700 -0.075 0.000 1.001 7 T CA -0.354 61.739 62.100 -0.012 0.000 0.950 7 T CB 0.117 68.988 68.868 0.005 0.000 0.955 7 T HN 0.145 nan 8.240 nan 0.000 0.471 8 L N 5.441 126.488 121.223 -0.293 0.000 2.400 8 L HA 0.540 4.879 4.340 -0.002 0.000 0.264 8 L C -1.754 174.911 176.870 -0.341 0.000 1.061 8 L CA -2.318 52.172 54.840 -0.584 0.000 0.799 8 L CB 0.003 41.373 42.059 -1.148 0.000 1.240 8 L HN 0.341 nan 8.230 nan 0.000 0.461 9 P HA 0.107 nan 4.420 nan 0.000 0.269 9 P C -1.040 176.165 177.300 -0.159 0.000 1.209 9 P CA -0.394 62.625 63.100 -0.136 0.000 0.776 9 P CB 0.587 32.253 31.700 -0.056 0.000 0.876 10 A N 2.553 125.320 122.820 -0.089 0.000 2.425 10 A HA 0.077 4.396 4.320 -0.002 0.000 0.242 10 A C 1.010 178.564 177.584 -0.050 0.000 1.077 10 A CA -0.006 51.988 52.037 -0.071 0.000 0.781 10 A CB -0.943 18.031 19.000 -0.043 0.000 1.020 10 A HN 0.858 nan 8.150 nan 0.000 0.494 11 N N -0.476 118.204 118.700 -0.034 0.000 2.707 11 N HA -0.158 4.581 4.740 -0.002 0.000 0.253 11 N C -0.642 174.864 175.510 -0.006 0.000 0.998 11 N CA 0.807 53.850 53.050 -0.011 0.000 0.751 11 N CB -0.593 37.889 38.487 -0.008 0.000 0.920 11 N HN 0.716 nan 8.380 nan 0.000 0.539 12 T N 0.979 115.526 114.554 -0.012 0.000 2.863 12 T HA 0.398 4.747 4.350 -0.002 0.000 0.285 12 T C -0.231 174.515 174.700 0.076 0.000 1.009 12 T CA -0.783 61.316 62.100 -0.001 0.000 0.989 12 T CB 1.498 70.319 68.868 -0.079 0.000 1.004 12 T HN 0.088 nan 8.240 nan 0.000 0.455 13 R N 2.261 122.807 120.500 0.076 0.000 2.390 13 R HA 0.563 4.902 4.340 -0.002 0.000 0.291 13 R C -0.552 175.856 176.300 0.181 0.000 1.070 13 R CA -0.444 55.699 56.100 0.071 0.000 1.014 13 R CB -0.112 30.198 30.300 0.015 0.000 1.007 13 R HN 0.695 nan 8.270 nan 0.000 0.466 14 F N -2.113 117.839 119.950 0.003 0.000 2.626 14 F HA 0.766 5.292 4.527 -0.002 0.000 0.311 14 F C -0.043 175.802 175.800 0.075 0.000 1.088 14 F CA -1.556 56.485 58.000 0.069 0.000 0.949 14 F CB 1.249 40.260 39.000 0.019 0.000 1.322 14 F HN 0.452 nan 8.300 nan 0.000 0.461 15 G N 0.423 109.338 108.800 0.193 0.000 2.389 15 G HA2 0.587 4.546 3.960 -0.002 0.000 0.328 15 G HA3 0.587 4.546 3.960 -0.002 0.000 0.328 15 G C -1.955 173.079 174.900 0.223 0.000 1.133 15 G CA -1.099 44.044 45.100 0.072 0.000 0.891 15 G HN 1.056 nan 8.290 nan 0.000 0.485 16 V N 1.167 121.179 119.914 0.163 0.000 2.577 16 V HA 0.812 4.931 4.120 -0.002 0.000 0.303 16 V C -0.661 175.561 176.094 0.213 0.000 1.042 16 V CA -0.331 62.139 62.300 0.284 0.000 0.872 16 V CB 2.084 34.129 31.823 0.369 0.000 0.998 16 V HN 0.855 nan 8.190 nan 0.000 0.423 17 T N 5.885 120.511 114.554 0.119 0.000 2.916 17 T HA 0.824 5.173 4.350 -0.002 0.000 0.298 17 T C -0.569 173.998 174.700 -0.222 0.000 1.031 17 T CA -0.085 61.917 62.100 -0.163 0.000 0.993 17 T CB 1.662 70.389 68.868 -0.235 0.000 1.045 17 T HN 1.160 nan 8.240 nan 0.000 0.454 18 A N 2.624 125.198 122.820 -0.410 0.000 2.355 18 A HA 0.910 5.229 4.320 -0.002 0.000 0.317 18 A C -1.345 175.943 177.584 -0.494 0.000 1.094 18 A CA -0.651 51.242 52.037 -0.241 0.000 0.764 18 A CB 0.678 19.721 19.000 0.071 0.000 1.230 18 A HN 0.682 nan 8.150 nan 0.000 0.448 19 F N 0.778 120.751 119.950 0.039 0.000 2.522 19 F HA 0.712 5.238 4.527 -0.002 0.000 0.324 19 F C 0.590 176.410 175.800 0.034 0.000 1.077 19 F CA -0.406 57.606 58.000 0.021 0.000 0.944 19 F CB 2.427 41.441 39.000 0.025 0.000 1.175 19 F HN 0.709 nan 8.300 nan 0.000 0.468 20 A N 2.021 124.958 122.820 0.195 0.000 2.342 20 A HA 0.722 5.041 4.320 -0.002 0.000 0.323 20 A C -0.789 176.856 177.584 0.101 0.000 1.125 20 A CA -0.662 51.449 52.037 0.123 0.000 0.785 20 A CB 0.835 19.881 19.000 0.077 0.000 1.221 20 A HN 0.786 nan 8.150 nan 0.000 0.463 21 N N 1.156 119.901 118.700 0.076 0.000 2.726 21 N HA 0.335 5.074 4.740 -0.002 0.000 0.253 21 N C -1.300 174.229 175.510 0.032 0.000 1.530 21 N CA 0.045 53.125 53.050 0.050 0.000 0.772 21 N CB 1.417 39.931 38.487 0.046 0.000 1.220 21 N HN 0.613 nan 8.380 nan 0.000 0.508 22 S N -0.648 115.069 115.700 0.028 0.000 2.578 22 S HA 0.223 4.692 4.470 -0.002 0.000 0.272 22 S C 0.662 175.271 174.600 0.015 0.000 1.145 22 S CA -0.357 57.853 58.200 0.016 0.000 0.835 22 S CB 0.838 64.046 63.200 0.013 0.000 1.104 22 S HN 0.240 nan 8.310 nan 0.000 0.458 23 S N 1.331 117.036 115.700 0.008 0.000 2.527 23 S HA 0.279 4.748 4.470 -0.002 0.000 0.222 23 S C 0.950 175.556 174.600 0.009 0.000 0.985 23 S CA 0.363 58.568 58.200 0.008 0.000 0.921 23 S CB -0.464 62.739 63.200 0.004 0.000 0.772 23 S HN 1.091 nan 8.310 nan 0.000 0.529 24 G N 0.818 109.624 108.800 0.009 0.000 2.400 24 G HA2 0.487 4.446 3.960 -0.002 0.000 0.301 24 G HA3 0.487 4.446 3.960 -0.002 0.000 0.301 24 G C -0.652 174.259 174.900 0.018 0.000 1.154 24 G CA -0.567 44.540 45.100 0.011 0.000 0.852 24 G HN 0.191 nan 8.290 nan 0.000 0.511 25 T N 2.807 117.373 114.554 0.019 0.000 2.834 25 T HA 0.175 4.524 4.350 -0.002 0.000 0.298 25 T C 0.152 174.871 174.700 0.032 0.000 0.966 25 T CA 0.029 62.145 62.100 0.026 0.000 1.141 25 T CB 0.755 69.637 68.868 0.024 0.000 0.905 25 T HN 0.373 nan 8.240 nan 0.000 0.535 26 Q N 2.563 122.388 119.800 0.043 0.000 2.256 26 Q HA 0.345 4.683 4.340 -0.002 0.000 0.254 26 Q C -0.247 175.792 176.000 0.065 0.000 0.916 26 Q CA -0.172 55.664 55.803 0.054 0.000 0.932 26 Q CB 1.429 30.208 28.738 0.068 0.000 1.207 26 Q HN 0.521 nan 8.270 nan 0.000 0.426 27 T N 1.949 116.539 114.554 0.059 0.000 2.809 27 T HA 0.396 4.745 4.350 -0.002 0.000 0.296 27 T C -0.278 174.458 174.700 0.060 0.000 1.015 27 T CA -0.424 61.711 62.100 0.057 0.000 0.954 27 T CB 0.842 69.730 68.868 0.034 0.000 0.950 27 T HN 0.209 nan 8.240 nan 0.000 0.450 28 V N 4.907 124.869 119.914 0.080 0.000 2.328 28 V HA 0.393 4.512 4.120 -0.002 0.000 0.278 28 V C -0.219 175.851 176.094 -0.041 0.000 1.021 28 V CA -1.030 61.310 62.300 0.066 0.000 0.838 28 V CB 0.905 32.829 31.823 0.168 0.000 0.999 28 V HN 0.762 nan 8.190 nan 0.000 0.447 29 N N 3.371 122.050 118.700 -0.035 0.000 2.421 29 N HA 0.606 5.345 4.740 -0.002 0.000 0.285 29 N C -0.854 174.618 175.510 -0.062 0.000 1.027 29 N CA -0.407 52.596 53.050 -0.077 0.000 0.918 29 N CB 2.167 40.630 38.487 -0.040 0.000 1.152 29 N HN 0.409 nan 8.380 nan 0.000 0.485 30 V N 3.004 122.855 119.914 -0.106 0.000 2.378 30 V HA 0.419 4.538 4.120 -0.002 0.000 0.288 30 V C -0.721 175.368 176.094 -0.008 0.000 1.016 30 V CA -0.738 61.545 62.300 -0.029 0.000 0.840 30 V CB 0.810 32.612 31.823 -0.035 0.000 0.994 30 V HN 0.437 nan 8.190 nan 0.000 0.431 31 L N 5.884 127.118 121.223 0.018 0.000 2.317 31 L HA 0.682 5.021 4.340 -0.002 0.000 0.281 31 L C -0.187 176.702 176.870 0.032 0.000 1.024 31 L CA -0.306 54.541 54.840 0.012 0.000 0.810 31 L CB 1.896 43.953 42.059 -0.004 0.000 1.240 31 L HN 0.360 nan 8.230 nan 0.000 0.427 32 V N 2.729 122.663 119.914 0.034 0.000 2.487 32 V HA 0.384 4.503 4.120 -0.002 0.000 0.298 32 V C 0.278 176.378 176.094 0.011 0.000 1.028 32 V CA -0.753 61.572 62.300 0.040 0.000 0.860 32 V CB 1.411 33.291 31.823 0.095 0.000 0.991 32 V HN 0.862 nan 8.190 nan 0.000 0.427 33 N N 4.552 123.247 118.700 -0.008 0.000 2.735 33 N HA -0.214 4.525 4.740 -0.002 0.000 0.248 33 N C 0.497 175.999 175.510 -0.013 0.000 1.083 33 N CA 1.006 54.048 53.050 -0.014 0.000 0.703 33 N CB -0.913 37.569 38.487 -0.009 0.000 1.005 33 N HN 0.866 nan 8.380 nan 0.000 0.550 34 N N -4.059 114.633 118.700 -0.014 0.000 2.776 34 N HA -0.209 4.530 4.740 -0.002 0.000 0.250 34 N C -0.407 175.096 175.510 -0.012 0.000 1.112 34 N CA 1.618 54.659 53.050 -0.015 0.000 0.733 34 N CB -1.617 36.860 38.487 -0.016 0.000 1.097 34 N HN 0.915 nan 8.380 nan 0.000 0.558 35 E N -0.559 119.636 120.200 -0.009 0.000 2.292 35 E HA 0.537 4.886 4.350 -0.002 0.000 0.272 35 E C -0.291 176.303 176.600 -0.011 0.000 0.881 35 E CA -0.480 55.914 56.400 -0.010 0.000 0.754 35 E CB 0.885 30.580 29.700 -0.008 0.000 1.201 35 E HN 0.111 nan 8.360 nan 0.000 0.425 36 T N 1.446 115.989 114.554 -0.018 0.000 2.871 36 T HA 0.416 4.765 4.350 -0.002 0.000 0.296 36 T C 1.121 175.802 174.700 -0.032 0.000 0.998 36 T CA 0.770 62.853 62.100 -0.028 0.000 1.162 36 T CB 0.838 69.685 68.868 -0.036 0.000 0.947 36 T HN 0.982 nan 8.240 nan 0.000 0.536 37 A N 2.298 125.095 122.820 -0.038 0.000 2.287 37 A HA 0.744 5.063 4.320 -0.002 0.000 0.214 37 A C 0.824 178.356 177.584 -0.087 0.000 1.228 37 A CA 0.377 52.389 52.037 -0.041 0.000 0.939 37 A CB 0.513 19.510 19.000 -0.005 0.000 0.992 37 A HN 1.060 nan 8.150 nan 0.000 0.502 38 A N -1.423 121.310 122.820 -0.144 0.000 2.594 38 A HA 0.636 4.955 4.320 -0.002 0.000 0.296 38 A C -0.872 176.487 177.584 -0.375 0.000 1.056 38 A CA -0.183 51.696 52.037 -0.264 0.000 0.693 38 A CB 0.580 19.365 19.000 -0.359 0.000 1.278 38 A HN 0.206 nan 8.150 nan 0.000 0.408 39 T N 1.602 115.918 114.554 -0.397 0.000 2.991 39 T HA 0.659 5.008 4.350 -0.002 0.000 0.303 39 T C -1.409 173.155 174.700 -0.226 0.000 1.015 39 T CA -0.115 61.793 62.100 -0.320 0.000 1.007 39 T CB 0.494 69.291 68.868 -0.118 0.000 1.034 39 T HN 0.407 nan 8.240 nan 0.000 0.446 40 F N 1.334 121.287 119.950 0.004 0.000 2.480 40 F HA 0.760 5.286 4.527 -0.001 0.000 0.329 40 F C 0.629 176.429 175.800 -0.000 0.000 1.091 40 F CA -1.211 56.785 58.000 -0.006 0.000 0.972 40 F CB 2.023 41.013 39.000 -0.017 0.000 1.150 40 F HN 0.373 nan 8.300 nan 0.000 0.467 41 S N 0.581 116.400 115.700 0.198 0.000 2.571 41 S HA 0.895 5.364 4.470 -0.002 0.000 0.284 41 S C -0.313 174.331 174.600 0.073 0.000 1.128 41 S CA -0.841 57.424 58.200 0.107 0.000 0.970 41 S CB 1.993 65.236 63.200 0.072 0.000 1.039 41 S HN 1.096 nan 8.310 nan 0.000 0.485 42 G N 1.378 110.212 108.800 0.056 0.000 2.466 42 G HA2 0.549 4.508 3.960 -0.002 0.000 0.291 42 G HA3 0.549 4.508 3.960 -0.002 0.000 0.291 42 G C -2.462 172.457 174.900 0.033 0.000 1.460 42 G CA -0.449 44.671 45.100 0.033 0.000 0.791 42 G HN 0.477 nan 8.290 nan 0.000 0.505 43 Q N -0.070 119.745 119.800 0.025 0.000 2.331 43 Q HA 0.745 5.084 4.340 -0.002 0.000 0.272 43 Q C -1.391 174.624 176.000 0.026 0.000 1.062 43 Q CA -0.678 55.141 55.803 0.027 0.000 0.806 43 Q CB 2.051 30.802 28.738 0.021 0.000 1.312 43 Q HN 1.134 nan 8.270 nan 0.000 0.431 44 S N 1.202 116.921 115.700 0.032 0.000 2.558 44 S HA 0.464 4.933 4.470 -0.002 0.000 0.277 44 S C -0.497 174.125 174.600 0.035 0.000 1.143 44 S CA 0.209 58.429 58.200 0.034 0.000 0.865 44 S CB 1.034 64.260 63.200 0.043 0.000 1.102 44 S HN 0.676 nan 8.310 nan 0.000 0.454 45 T N 0.402 114.973 114.554 0.028 0.000 3.182 45 T HA 0.357 4.706 4.350 -0.002 0.000 0.277 45 T C 0.227 174.941 174.700 0.024 0.000 1.013 45 T CA -0.202 61.913 62.100 0.024 0.000 0.900 45 T CB -0.383 68.495 68.868 0.016 0.000 1.098 45 T HN 0.397 nan 8.240 nan 0.000 0.543 46 N N 1.603 120.321 118.700 0.031 0.000 2.377 46 N HA 0.210 4.949 4.740 -0.002 0.000 0.259 46 N C 0.181 175.715 175.510 0.041 0.000 1.332 46 N CA -0.200 52.867 53.050 0.027 0.000 0.877 46 N CB -0.259 38.241 38.487 0.022 0.000 1.299 46 N HN 0.253 nan 8.380 nan 0.000 0.501 47 N N -0.663 118.074 118.700 0.061 0.000 2.741 47 N HA -0.207 4.532 4.740 -0.002 0.000 0.250 47 N C -0.697 174.930 175.510 0.196 0.000 1.115 47 N CA 0.802 53.914 53.050 0.104 0.000 0.724 47 N CB -1.248 37.246 38.487 0.012 0.000 1.090 47 N HN 0.439 nan 8.380 nan 0.000 0.558 48 A N -0.567 122.336 122.820 0.138 0.000 2.445 48 A HA 0.459 4.778 4.320 -0.002 0.000 0.242 48 A C 0.594 178.248 177.584 0.116 0.000 1.075 48 A CA -0.101 52.008 52.037 0.119 0.000 0.777 48 A CB 0.660 19.692 19.000 0.054 0.000 1.013 48 A HN 0.247 nan 8.150 nan 0.000 0.493 49 V N 3.414 123.350 119.914 0.036 0.000 2.479 49 V HA 0.054 4.173 4.120 -0.002 0.000 0.281 49 V C 1.294 177.275 176.094 -0.188 0.000 1.031 49 V CA 0.820 63.001 62.300 -0.198 0.000 1.038 49 V CB 0.504 32.173 31.823 -0.258 0.000 0.981 49 V HN 0.775 nan 8.190 nan 0.000 0.478 50 I N 1.834 122.267 120.570 -0.230 0.000 3.956 50 I HA 0.667 4.836 4.170 -0.002 0.000 0.333 50 I C 0.719 176.647 176.117 -0.316 0.000 1.302 50 I CA 0.201 61.400 61.300 -0.168 0.000 1.122 50 I CB 0.326 38.295 38.000 -0.053 0.000 1.013 50 I HN 0.644 nan 8.210 nan 0.000 0.405 51 G N 0.261 108.686 108.800 -0.625 0.000 2.402 51 G HA2 0.413 4.372 3.960 -0.002 0.000 0.301 51 G HA3 0.413 4.372 3.960 -0.002 0.000 0.301 51 G C -1.361 172.697 174.900 -1.403 0.000 1.615 51 G CA -0.194 44.166 45.100 -1.233 0.000 0.889 51 G HN 0.056 nan 8.290 nan 0.000 0.647 52 T N -0.261 113.689 114.554 -1.007 0.000 3.097 52 T HA 0.713 5.061 4.350 -0.002 0.000 0.332 52 T C -1.104 173.510 174.700 -0.143 0.000 1.269 52 T CA -0.335 61.479 62.100 -0.478 0.000 1.076 52 T CB 1.804 70.495 68.868 -0.295 0.000 1.209 52 T HN 0.950 nan 8.240 nan 0.000 0.474 53 Q N 2.544 122.390 119.800 0.076 0.000 2.575 53 Q HA 0.671 5.010 4.340 -0.002 0.000 0.290 53 Q C -1.949 174.036 176.000 -0.024 0.000 0.963 53 Q CA -0.825 55.028 55.803 0.083 0.000 0.783 53 Q CB 2.302 31.176 28.738 0.226 0.000 1.467 53 Q HN 0.553 nan 8.270 nan 0.000 0.402 54 V N 3.363 123.223 119.914 -0.089 0.000 2.398 54 V HA 0.540 4.659 4.120 -0.002 0.000 0.286 54 V C -0.286 175.635 176.094 -0.288 0.000 1.026 54 V CA -0.353 61.833 62.300 -0.191 0.000 0.868 54 V CB 1.157 32.912 31.823 -0.114 0.000 0.982 54 V HN 0.621 nan 8.190 nan 0.000 0.443 55 L N 3.458 124.324 121.223 -0.596 0.000 2.257 55 L HA 0.664 5.003 4.340 -0.002 0.000 0.257 55 L C -0.309 176.270 176.870 -0.486 0.000 1.033 55 L CA -0.803 53.691 54.840 -0.577 0.000 0.835 55 L CB 2.153 43.784 42.059 -0.713 0.000 1.398 55 L HN 0.539 nan 8.230 nan 0.000 0.429 56 N N -0.478 118.140 118.700 -0.136 0.000 2.362 56 N HA 0.131 4.869 4.740 -0.002 0.000 0.298 56 N C 0.480 176.147 175.510 0.261 0.000 1.048 56 N CA -0.150 52.937 53.050 0.061 0.000 0.858 56 N CB 2.078 40.574 38.487 0.015 0.000 1.218 56 N HN 0.665 nan 8.380 nan 0.000 0.488 57 S N 1.630 117.490 115.700 0.266 0.000 2.547 57 S HA 0.125 4.594 4.470 -0.002 0.000 0.235 57 S C 1.129 175.738 174.600 0.016 0.000 0.980 57 S CA 0.463 58.720 58.200 0.095 0.000 0.941 57 S CB -0.798 62.314 63.200 -0.148 0.000 0.763 57 S HN 1.060 nan 8.310 nan 0.000 0.532 58 G N 1.204 110.022 108.800 0.029 0.000 2.828 58 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.463 58 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.463 58 G C 0.625 175.516 174.900 -0.016 0.000 1.394 58 G CA 0.169 45.272 45.100 0.005 0.000 0.862 58 G HN 1.118 nan 8.290 nan 0.000 0.540 59 S N -1.060 114.631 115.700 -0.015 0.000 2.399 59 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 59 S C 2.444 177.028 174.600 -0.026 0.000 1.022 59 S CA 2.380 60.569 58.200 -0.018 0.000 0.983 59 S CB -0.385 62.807 63.200 -0.013 0.000 0.803 59 S HN 2.239 nan 8.310 nan 0.000 0.480 60 S N -0.026 115.654 115.700 -0.032 0.000 2.503 60 S HA 0.490 4.959 4.470 -0.002 0.000 0.215 60 S C 1.732 176.296 174.600 -0.060 0.000 1.003 60 S CA 0.551 58.727 58.200 -0.039 0.000 0.910 60 S CB -0.343 62.837 63.200 -0.034 0.000 0.790 60 S HN 1.434 nan 8.310 nan 0.000 0.514 61 G N 1.607 110.359 108.800 -0.080 0.000 2.179 61 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 61 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 61 G C -0.001 174.803 174.900 -0.161 0.000 0.977 61 G CA 0.349 45.365 45.100 -0.141 0.000 0.641 61 G HN 0.747 nan 8.290 nan 0.000 0.533 62 K N 0.734 121.073 120.400 -0.101 0.000 2.383 62 K HA 0.470 4.788 4.320 -0.002 0.000 0.286 62 K C -0.320 176.223 176.600 -0.095 0.000 1.051 62 K CA -0.163 56.071 56.287 -0.088 0.000 0.974 62 K CB 0.524 32.990 32.500 -0.058 0.000 0.968 62 K HN 0.083 nan 8.250 nan 0.000 0.475 63 V N 5.055 124.907 119.914 -0.104 0.000 2.531 63 V HA 0.251 4.370 4.120 -0.002 0.000 0.301 63 V C -0.708 175.387 176.094 0.001 0.000 1.034 63 V CA -0.799 61.452 62.300 -0.081 0.000 0.865 63 V CB 1.525 33.186 31.823 -0.269 0.000 0.995 63 V HN 0.838 nan 8.190 nan 0.000 0.424 64 Q N 3.407 123.213 119.800 0.011 0.000 2.356 64 Q HA 0.750 5.089 4.340 -0.002 0.000 0.270 64 Q C -1.951 174.078 176.000 0.047 0.000 1.058 64 Q CA -0.510 55.291 55.803 -0.004 0.000 0.802 64 Q CB 2.473 31.186 28.738 -0.040 0.000 1.303 64 Q HN 0.559 nan 8.270 nan 0.000 0.444 65 V N 3.891 123.847 119.914 0.069 0.000 2.435 65 V HA 0.427 4.546 4.120 -0.002 0.000 0.290 65 V C -0.624 175.505 176.094 0.058 0.000 1.030 65 V CA -0.525 61.836 62.300 0.102 0.000 0.881 65 V CB 1.645 33.589 31.823 0.200 0.000 0.983 65 V HN 0.825 nan 8.190 nan 0.000 0.445 66 Q N 3.006 122.834 119.800 0.046 0.000 2.347 66 Q HA 0.734 5.073 4.340 -0.002 0.000 0.271 66 Q C -1.591 174.437 176.000 0.046 0.000 1.064 66 Q CA -0.701 55.123 55.803 0.036 0.000 0.800 66 Q CB 3.101 31.848 28.738 0.014 0.000 1.304 66 Q HN 0.545 nan 8.270 nan 0.000 0.438 67 V N 1.616 121.562 119.914 0.053 0.000 2.540 67 V HA 0.685 4.804 4.120 -0.002 0.000 0.302 67 V C -0.546 175.572 176.094 0.040 0.000 1.035 67 V CA -0.515 61.819 62.300 0.057 0.000 0.873 67 V CB 1.812 33.682 31.823 0.078 0.000 0.992 67 V HN 0.921 nan 8.190 nan 0.000 0.428 68 S N 3.115 118.836 115.700 0.035 0.000 2.564 68 S HA 0.848 5.317 4.470 -0.002 0.000 0.274 68 S C -1.311 173.303 174.600 0.024 0.000 1.124 68 S CA -0.789 57.426 58.200 0.024 0.000 0.869 68 S CB 2.149 65.359 63.200 0.018 0.000 1.105 68 S HN 0.435 nan 8.310 nan 0.000 0.472 69 V N 2.934 122.858 119.914 0.016 0.000 2.380 69 V HA 0.493 4.612 4.120 -0.002 0.000 0.286 69 V C -0.362 175.738 176.094 0.011 0.000 1.015 69 V CA -0.795 61.514 62.300 0.015 0.000 0.834 69 V CB 0.642 32.470 31.823 0.010 0.000 1.009 69 V HN 1.045 nan 8.190 nan 0.000 0.428 70 N N 4.363 123.070 118.700 0.012 0.000 2.725 70 N HA -0.225 4.514 4.740 -0.002 0.000 0.251 70 N C 1.238 176.753 175.510 0.008 0.000 1.031 70 N CA 1.398 54.454 53.050 0.009 0.000 0.720 70 N CB -0.890 37.601 38.487 0.007 0.000 0.930 70 N HN 1.471 nan 8.380 nan 0.000 0.543 71 G N -2.344 106.461 108.800 0.008 0.000 2.304 71 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.252 71 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.252 71 G C 0.307 175.211 174.900 0.006 0.000 1.014 71 G CA 1.189 46.292 45.100 0.007 0.000 0.619 71 G HN 1.010 nan 8.290 nan 0.000 0.525 72 R N 0.967 121.471 120.500 0.006 0.000 2.248 72 R HA 0.686 5.025 4.340 -0.002 0.000 0.328 72 R C -2.216 174.088 176.300 0.008 0.000 1.067 72 R CA -0.801 55.302 56.100 0.006 0.000 0.924 72 R CB -0.385 29.917 30.300 0.003 0.000 1.013 72 R HN 0.351 nan 8.270 nan 0.000 0.454 73 P HA 0.125 nan 4.420 nan 0.000 0.268 73 P C -0.607 176.702 177.300 0.016 0.000 1.204 73 P CA 0.076 63.185 63.100 0.015 0.000 0.768 73 P CB 1.218 32.926 31.700 0.014 0.000 0.842 74 S N 1.472 117.185 115.700 0.023 0.000 2.616 74 S HA 0.207 4.676 4.470 -0.002 0.000 0.277 74 S C -0.172 174.456 174.600 0.047 0.000 1.234 74 S CA -0.420 57.791 58.200 0.019 0.000 1.028 74 S CB 0.448 63.660 63.200 0.021 0.000 0.988 74 S HN 0.460 nan 8.310 nan 0.000 0.522 75 D N 1.360 121.793 120.400 0.056 0.000 2.350 75 D HA 0.344 4.983 4.640 -0.002 0.000 0.249 75 D C -0.704 175.733 176.300 0.229 0.000 1.119 75 D CA -0.013 54.068 54.000 0.135 0.000 0.886 75 D CB 0.372 41.282 40.800 0.184 0.000 1.195 75 D HN 0.282 nan 8.370 nan 0.000 0.437 76 L N 3.040 124.375 121.223 0.187 0.000 2.334 76 L HA 0.700 5.039 4.340 -0.002 0.000 0.270 76 L C -0.462 176.483 176.870 0.126 0.000 1.018 76 L CA -1.282 53.667 54.840 0.182 0.000 0.811 76 L CB 1.839 43.961 42.059 0.105 0.000 1.271 76 L HN 0.206 nan 8.230 nan 0.000 0.443 77 V N 0.978 120.953 119.914 0.101 0.000 2.841 77 V HA 0.855 4.974 4.120 -0.002 0.000 0.310 77 V C -0.789 175.349 176.094 0.074 0.000 1.090 77 V CA 0.057 62.355 62.300 -0.004 0.000 0.930 77 V CB 2.307 34.031 31.823 -0.165 0.000 1.014 77 V HN 1.006 nan 8.190 nan 0.000 0.425 78 S N 3.980 119.725 115.700 0.076 0.000 2.611 78 S HA 1.014 5.483 4.470 -0.002 0.000 0.268 78 S C -0.760 173.955 174.600 0.190 0.000 1.156 78 S CA -0.199 58.113 58.200 0.186 0.000 0.817 78 S CB 1.515 64.870 63.200 0.259 0.000 1.122 78 S HN 2.449 nan 8.310 nan 0.000 0.466 79 A N 0.308 123.311 122.820 0.304 0.000 2.567 79 A HA 0.756 5.075 4.320 -0.002 0.000 0.291 79 A C -1.804 175.935 177.584 0.258 0.000 1.048 79 A CA -0.623 51.563 52.037 0.249 0.000 0.661 79 A CB 1.354 20.424 19.000 0.117 0.000 1.288 79 A HN 0.980 nan 8.150 nan 0.000 0.424 80 Q N 0.669 120.592 119.800 0.205 0.000 2.337 80 Q HA 0.701 5.040 4.340 -0.002 0.000 0.266 80 Q C -1.787 174.253 176.000 0.067 0.000 1.023 80 Q CA -0.621 55.250 55.803 0.112 0.000 0.829 80 Q CB 2.048 30.897 28.738 0.184 0.000 1.306 80 Q HN 0.730 nan 8.270 nan 0.000 0.449 81 V N 5.115 125.053 119.914 0.041 0.000 2.656 81 V HA 0.554 4.673 4.120 -0.002 0.000 0.307 81 V C -0.507 175.607 176.094 0.033 0.000 1.051 81 V CA -0.668 61.658 62.300 0.044 0.000 0.893 81 V CB 1.965 33.809 31.823 0.034 0.000 0.999 81 V HN 0.729 nan 8.190 nan 0.000 0.426 82 I N 5.147 125.722 120.570 0.007 0.000 2.418 82 I HA 0.482 4.651 4.170 -0.002 0.000 0.287 82 I C -0.820 175.297 176.117 -0.001 0.000 1.008 82 I CA -0.431 60.845 61.300 -0.040 0.000 1.104 82 I CB 1.793 39.761 38.000 -0.053 0.000 1.264 82 I HN 0.311 nan 8.210 nan 0.000 0.438 83 L N 4.771 125.999 121.223 0.008 0.000 2.325 83 L HA 0.359 4.698 4.340 -0.002 0.000 0.278 83 L C 1.082 177.946 176.870 -0.009 0.000 1.023 83 L CA -0.533 54.320 54.840 0.023 0.000 0.811 83 L CB 1.640 43.748 42.059 0.082 0.000 1.249 83 L HN 0.728 nan 8.230 nan 0.000 0.431 84 T N 2.113 116.665 114.554 -0.003 0.000 3.799 84 T HA -0.270 4.079 4.350 -0.002 0.000 0.358 84 T C 0.920 175.611 174.700 -0.015 0.000 0.759 84 T CA 1.216 63.311 62.100 -0.008 0.000 1.869 84 T CB -1.282 67.582 68.868 -0.006 0.000 1.837 84 T HN 0.910 nan 8.240 nan 0.000 0.762 85 N N -0.190 118.500 118.700 -0.016 0.000 2.708 85 N HA -0.192 4.546 4.740 -0.002 0.000 0.249 85 N C 0.374 175.869 175.510 -0.026 0.000 1.097 85 N CA 2.026 55.067 53.050 -0.015 0.000 0.710 85 N CB -0.540 37.945 38.487 -0.003 0.000 1.032 85 N HN 0.831 nan 8.380 nan 0.000 0.551 86 E N -1.479 118.687 120.200 -0.056 0.000 2.521 86 E HA 0.066 4.415 4.350 -0.002 0.000 0.199 86 E C -0.765 175.736 176.600 -0.165 0.000 1.006 86 E CA -0.217 56.139 56.400 -0.072 0.000 1.630 86 E CB -0.220 29.456 29.700 -0.040 0.000 2.725 86 E HN 0.230 nan 8.360 nan 0.000 1.103 87 L N 3.193 124.300 121.223 -0.193 0.000 2.260 87 L HA 0.443 4.782 4.340 -0.002 0.000 0.289 87 L C -1.157 175.400 176.870 -0.522 0.000 1.057 87 L CA -0.127 54.510 54.840 -0.338 0.000 0.811 87 L CB 0.707 42.634 42.059 -0.220 0.000 1.184 87 L HN -0.084 nan 8.230 nan 0.000 0.429 88 N N 4.800 122.941 118.700 -0.931 0.000 2.399 88 N HA 0.618 5.357 4.740 -0.002 0.000 0.295 88 N C -1.579 173.185 175.510 -1.244 0.000 1.048 88 N CA -0.052 52.275 53.050 -1.205 0.000 0.886 88 N CB 1.206 38.319 38.487 -2.290 0.000 1.185 88 N HN 0.333 nan 8.380 nan 0.000 0.487 89 F N 0.678 120.293 119.950 -0.558 0.000 2.507 89 F HA 0.640 5.166 4.527 -0.002 0.000 0.328 89 F C -0.167 175.450 175.800 -0.305 0.000 1.136 89 F CA -1.041 56.766 58.000 -0.322 0.000 0.930 89 F CB 1.684 40.573 39.000 -0.185 0.000 1.166 89 F HN 0.409 nan 8.300 nan 0.000 0.436 90 A N 5.541 128.279 122.820 -0.137 0.000 2.273 90 A HA 0.846 5.165 4.320 -0.002 0.000 0.315 90 A C -1.100 176.298 177.584 -0.310 0.000 1.256 90 A CA -0.518 51.176 52.037 -0.571 0.000 0.851 90 A CB 0.405 18.767 19.000 -1.064 0.000 1.172 90 A HN 0.780 nan 8.150 nan 0.000 0.508 91 L N 2.823 123.982 121.223 -0.106 0.000 2.329 91 L HA 0.757 5.096 4.340 -0.002 0.000 0.279 91 L C -0.775 176.249 176.870 0.257 0.000 1.014 91 L CA -0.973 53.928 54.840 0.102 0.000 0.814 91 L CB 1.950 44.060 42.059 0.085 0.000 1.257 91 L HN 0.382 nan 8.230 nan 0.000 0.424 92 V N 1.064 121.128 119.914 0.251 0.000 2.760 92 V HA 0.794 4.913 4.120 -0.002 0.000 0.309 92 V C 0.121 176.343 176.094 0.213 0.000 1.077 92 V CA -0.491 61.969 62.300 0.266 0.000 0.910 92 V CB 1.969 33.974 31.823 0.304 0.000 1.008 92 V HN 0.890 nan 8.190 nan 0.000 0.424 93 G N 1.952 110.873 108.800 0.201 0.000 2.498 93 G HA2 0.817 4.776 3.960 -0.002 0.000 0.312 93 G HA3 0.817 4.776 3.960 -0.002 0.000 0.312 93 G C -0.748 174.314 174.900 0.270 0.000 1.230 93 G CA -0.372 44.860 45.100 0.219 0.000 0.968 93 G HN 1.033 nan 8.290 nan 0.000 0.481 94 S N -0.534 115.315 115.700 0.248 0.000 2.541 94 S HA 0.694 5.163 4.470 -0.002 0.000 0.271 94 S C -1.414 173.175 174.600 -0.018 0.000 1.133 94 S CA -0.895 57.416 58.200 0.184 0.000 0.876 94 S CB 2.579 65.851 63.200 0.120 0.000 1.105 94 S HN 0.656 nan 8.310 nan 0.000 0.470 95 E N 0.751 120.823 120.200 -0.213 0.000 2.191 95 E HA 0.457 4.805 4.350 -0.002 0.000 0.263 95 E C -0.624 175.854 176.600 -0.204 0.000 0.881 95 E CA -0.580 55.553 56.400 -0.445 0.000 0.757 95 E CB 1.360 30.394 29.700 -1.111 0.000 1.147 95 E HN 0.705 nan 8.360 nan 0.000 0.414 96 D N 2.317 122.636 120.400 -0.135 0.000 2.369 96 D HA 0.223 4.862 4.640 -0.002 0.000 0.211 96 D C 0.792 177.051 176.300 -0.068 0.000 1.077 96 D CA 0.201 54.159 54.000 -0.071 0.000 0.842 96 D CB 0.577 41.355 40.800 -0.036 0.000 0.947 96 D HN 0.389 nan 8.370 nan 0.000 0.509 97 G N -0.251 108.490 108.800 -0.098 0.000 3.340 97 G HA2 0.413 4.372 3.960 -0.002 0.000 0.176 97 G HA3 0.413 4.372 3.960 -0.002 0.000 0.176 97 G C 0.348 175.201 174.900 -0.079 0.000 1.103 97 G CA 0.112 45.169 45.100 -0.071 0.000 0.779 97 G HN 0.185 nan 8.290 nan 0.000 0.673 98 T N -2.016 112.502 114.554 -0.060 0.000 3.087 98 T HA 0.147 4.496 4.350 -0.002 0.000 0.283 98 T C 0.909 175.589 174.700 -0.033 0.000 0.956 98 T CA 1.004 63.079 62.100 -0.043 0.000 0.894 98 T CB 0.466 69.323 68.868 -0.019 0.000 1.160 98 T HN 0.409 nan 8.240 nan 0.000 0.532 99 D N 1.744 122.117 120.400 -0.045 0.000 2.347 99 D HA -0.061 4.578 4.640 -0.002 0.000 0.215 99 D C 0.232 176.524 176.300 -0.014 0.000 0.976 99 D CA -0.011 53.975 54.000 -0.022 0.000 0.884 99 D CB -0.691 40.097 40.800 -0.021 0.000 0.915 99 D HN 0.290 nan 8.370 nan 0.000 0.526 100 N N 1.917 120.579 118.700 -0.063 0.000 2.714 100 N HA -0.162 4.577 4.740 -0.002 0.000 0.252 100 N C -0.125 175.446 175.510 0.102 0.000 1.014 100 N CA 1.225 54.255 53.050 -0.034 0.000 0.735 100 N CB -1.258 37.323 38.487 0.157 0.000 0.924 100 N HN 0.608 nan 8.380 nan 0.000 0.540 101 D N -1.599 118.808 120.400 0.011 0.000 2.350 101 D HA -0.067 4.572 4.640 -0.002 0.000 0.213 101 D C 0.568 176.967 176.300 0.165 0.000 1.031 101 D CA -0.164 53.889 54.000 0.089 0.000 0.861 101 D CB -0.367 40.454 40.800 0.035 0.000 0.926 101 D HN 0.457 nan 8.370 nan 0.000 0.520 102 Y N 0.968 121.283 120.300 0.024 0.000 3.617 102 Y HA -0.301 4.248 4.550 -0.002 0.000 0.215 102 Y C 0.803 176.728 175.900 0.042 0.000 1.178 102 Y CA 0.913 59.034 58.100 0.034 0.000 1.517 102 Y CB -2.247 36.232 38.460 0.032 0.000 1.457 102 Y HN 0.358 nan 8.280 nan 0.000 0.615 103 N N -2.210 116.546 118.700 0.095 0.000 2.159 103 N HA 0.024 4.763 4.740 -0.002 0.000 0.217 103 N C 0.761 176.314 175.510 0.072 0.000 1.223 103 N CA 0.606 53.710 53.050 0.090 0.000 0.896 103 N CB 0.078 38.602 38.487 0.062 0.000 1.064 103 N HN 0.217 nan 8.380 nan 0.000 0.518 104 D N 1.406 121.828 120.400 0.037 0.000 2.149 104 D HA -0.106 4.533 4.640 -0.002 0.000 0.194 104 D C 0.167 176.509 176.300 0.070 0.000 1.001 104 D CA 1.628 55.647 54.000 0.032 0.000 0.849 104 D CB 0.057 40.852 40.800 -0.008 0.000 0.939 104 D HN 0.527 nan 8.370 nan 0.000 0.449 105 A N 0.388 123.265 122.820 0.095 0.000 2.414 105 A HA 0.505 4.823 4.320 -0.002 0.000 0.286 105 A C -0.871 176.815 177.584 0.170 0.000 1.073 105 A CA -0.582 51.533 52.037 0.130 0.000 0.727 105 A CB 1.762 20.831 19.000 0.115 0.000 1.215 105 A HN -0.077 nan 8.150 nan 0.000 0.430 106 V N 3.007 123.056 119.914 0.225 0.000 2.417 106 V HA 0.562 4.681 4.120 -0.002 0.000 0.291 106 V C -0.336 175.958 176.094 0.332 0.000 1.024 106 V CA -0.469 61.991 62.300 0.268 0.000 0.861 106 V CB 1.591 33.571 31.823 0.262 0.000 0.985 106 V HN 0.660 nan 8.190 nan 0.000 0.436 107 V N 5.464 125.548 119.914 0.283 0.000 2.540 107 V HA 0.554 4.673 4.120 -0.002 0.000 0.302 107 V C -0.414 175.841 176.094 0.270 0.000 1.035 107 V CA -0.632 61.830 62.300 0.270 0.000 0.873 107 V CB 2.077 34.051 31.823 0.252 0.000 0.992 107 V HN 0.579 nan 8.190 nan 0.000 0.428 108 V N 6.088 126.168 119.914 0.277 0.000 2.487 108 V HA 0.540 4.659 4.120 -0.002 0.000 0.298 108 V C -0.318 175.919 176.094 0.240 0.000 1.028 108 V CA -0.389 62.069 62.300 0.264 0.000 0.860 108 V CB 1.848 33.875 31.823 0.340 0.000 0.991 108 V HN 0.694 nan 8.190 nan 0.000 0.427 109 I N 6.314 127.004 120.570 0.200 0.000 2.378 109 I HA 0.515 4.683 4.170 -0.002 0.000 0.291 109 I C -0.532 175.726 176.117 0.235 0.000 0.992 109 I CA -0.387 61.068 61.300 0.258 0.000 1.154 109 I CB 1.755 39.863 38.000 0.180 0.000 1.315 109 I HN 0.770 nan 8.210 nan 0.000 0.448 110 N N 6.531 125.391 118.700 0.267 0.000 2.229 110 N HA 0.556 5.295 4.740 -0.002 0.000 0.298 110 N C -1.701 173.961 175.510 0.254 0.000 1.114 110 N CA -0.687 52.390 53.050 0.045 0.000 0.776 110 N CB 2.490 40.907 38.487 -0.116 0.000 1.501 110 N HN 0.731 nan 8.380 nan 0.000 0.474 111 W N -0.238 120.971 121.300 -0.151 0.000 3.153 111 W HA 0.637 5.297 4.660 -0.001 0.000 0.316 111 W C -3.150 173.289 176.519 -0.133 0.000 1.255 111 W CA -1.463 55.838 57.345 -0.072 0.000 1.192 111 W CB 0.480 29.947 29.460 0.012 0.000 1.400 111 W HN 0.329 nan 8.180 nan 0.000 0.568 112 P HA 0.341 nan 4.420 nan 0.000 0.275 112 P C -0.723 176.640 177.300 0.105 0.000 1.266 112 P CA -0.013 63.209 63.100 0.204 0.000 0.793 112 P CB 1.883 33.664 31.700 0.136 0.000 1.074 113 L N -0.997 120.291 121.223 0.109 0.000 2.299 113 L HA 0.711 5.050 4.340 -0.002 0.000 0.268 113 L C 0.972 177.866 176.870 0.040 0.000 1.012 113 L CA -0.464 54.413 54.840 0.061 0.000 0.816 113 L CB 0.978 43.073 42.059 0.060 0.000 1.355 113 L HN 0.774 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.815 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925