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 1oxc_1_D 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.710 117.243 114.554 -0.035 0.000 2.940 2 T HA 0.441 4.791 4.350 0.001 0.000 0.309 2 T C -0.162 174.495 174.700 -0.073 0.000 1.056 2 T CA 0.358 62.427 62.100 -0.052 0.000 1.137 2 T CB 0.175 69.005 68.868 -0.063 0.000 0.976 2 T HN 0.527 nan 8.240 nan 0.000 0.547 3 Q N 0.411 120.162 119.800 -0.083 0.000 2.456 3 Q HA 0.537 4.877 4.340 0.001 0.000 0.283 3 Q C 0.885 176.784 176.000 -0.168 0.000 1.084 3 Q CA -0.374 55.366 55.803 -0.105 0.000 0.801 3 Q CB 2.015 30.733 28.738 -0.032 0.000 1.434 3 Q HN 0.969 nan 8.270 nan 0.000 0.419 4 G N -0.017 108.614 108.800 -0.282 0.000 2.159 4 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 4 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 4 G C -0.213 174.312 174.900 -0.626 0.000 0.977 4 G CA 0.310 45.212 45.100 -0.331 0.000 0.652 4 G HN 0.327 nan 8.290 nan 0.000 0.531 5 V N 0.679 120.110 119.914 -0.805 0.000 2.417 5 V HA 0.824 4.945 4.120 0.001 0.000 0.291 5 V C -0.389 175.203 176.094 -0.837 0.000 1.024 5 V CA -0.673 61.260 62.300 -0.611 0.000 0.861 5 V CB 1.293 32.943 31.823 -0.289 0.000 0.985 5 V HN 0.238 nan 8.190 nan 0.000 0.436 6 F N 1.099 121.029 119.950 -0.034 0.000 2.565 6 F HA 0.558 5.085 4.527 0.001 0.000 0.313 6 F C 0.378 176.115 175.800 -0.104 0.000 1.091 6 F CA -0.734 57.244 58.000 -0.038 0.000 0.915 6 F CB 2.227 41.213 39.000 -0.023 0.000 1.208 6 F HN 0.243 nan 8.300 nan 0.000 0.453 7 T N 4.474 119.093 114.554 0.109 0.000 2.753 7 T HA 0.607 4.958 4.350 0.001 0.000 0.297 7 T C -0.405 174.246 174.700 -0.082 0.000 0.981 7 T CA -0.328 61.766 62.100 -0.010 0.000 0.956 7 T CB 0.282 69.156 68.868 0.010 0.000 0.936 7 T HN 0.159 nan 8.240 nan 0.000 0.463 8 L N 5.599 126.651 121.223 -0.286 0.000 2.358 8 L HA 0.580 4.921 4.340 0.001 0.000 0.268 8 L C -1.814 174.860 176.870 -0.325 0.000 1.032 8 L CA -2.335 52.170 54.840 -0.558 0.000 0.805 8 L CB 0.345 41.769 42.059 -1.057 0.000 1.253 8 L HN 0.360 nan 8.230 nan 0.000 0.452 9 P HA 0.124 nan 4.420 nan 0.000 0.269 9 P C -1.019 176.193 177.300 -0.147 0.000 1.209 9 P CA -0.405 62.617 63.100 -0.129 0.000 0.776 9 P CB 0.629 32.299 31.700 -0.051 0.000 0.876 10 A N 2.890 125.661 122.820 -0.080 0.000 2.425 10 A HA 0.073 4.394 4.320 0.001 0.000 0.242 10 A C 0.883 178.441 177.584 -0.044 0.000 1.077 10 A CA -0.219 51.781 52.037 -0.062 0.000 0.781 10 A CB -0.746 18.232 19.000 -0.036 0.000 1.020 10 A HN 0.725 nan 8.150 nan 0.000 0.494 11 N N -0.037 118.647 118.700 -0.027 0.000 2.707 11 N HA -0.138 4.603 4.740 0.001 0.000 0.253 11 N C -0.568 174.941 175.510 -0.003 0.000 0.998 11 N CA 1.654 54.699 53.050 -0.008 0.000 0.751 11 N CB -1.236 37.248 38.487 -0.005 0.000 0.920 11 N HN 0.678 nan 8.380 nan 0.000 0.539 12 T N 0.624 115.174 114.554 -0.006 0.000 2.824 12 T HA 0.359 4.709 4.350 0.001 0.000 0.282 12 T C 0.612 175.359 174.700 0.078 0.000 0.993 12 T CA -0.718 61.386 62.100 0.007 0.000 0.967 12 T CB 1.854 70.682 68.868 -0.067 0.000 0.960 12 T HN 0.072 nan 8.240 nan 0.000 0.441 13 R N 2.189 122.732 120.500 0.070 0.000 2.491 13 R HA 0.539 4.880 4.340 0.001 0.000 0.283 13 R C -0.472 175.924 176.300 0.160 0.000 1.072 13 R CA -0.218 55.912 56.100 0.050 0.000 1.048 13 R CB 0.246 30.547 30.300 0.003 0.000 0.983 13 R HN 0.641 nan 8.270 nan 0.000 0.450 14 F N -1.683 118.269 119.950 0.003 0.000 2.626 14 F HA 0.705 5.233 4.527 0.001 0.000 0.311 14 F C -0.224 175.614 175.800 0.064 0.000 1.088 14 F CA -1.445 56.592 58.000 0.060 0.000 0.949 14 F CB 1.121 40.130 39.000 0.015 0.000 1.322 14 F HN 0.477 nan 8.300 nan 0.000 0.461 15 G N 0.599 109.524 108.800 0.208 0.000 2.389 15 G HA2 0.575 4.536 3.960 0.001 0.000 0.328 15 G HA3 0.575 4.536 3.960 0.001 0.000 0.328 15 G C -1.916 173.132 174.900 0.245 0.000 1.133 15 G CA -1.056 44.096 45.100 0.087 0.000 0.891 15 G HN 1.068 nan 8.290 nan 0.000 0.485 16 V N 1.395 121.406 119.914 0.162 0.000 2.577 16 V HA 0.801 4.921 4.120 0.001 0.000 0.303 16 V C -0.632 175.545 176.094 0.138 0.000 1.042 16 V CA -0.346 62.110 62.300 0.261 0.000 0.872 16 V CB 2.078 34.130 31.823 0.382 0.000 0.998 16 V HN 0.838 nan 8.190 nan 0.000 0.423 17 T N 5.975 120.572 114.554 0.071 0.000 2.886 17 T HA 0.832 5.182 4.350 0.001 0.000 0.292 17 T C -0.537 174.014 174.700 -0.248 0.000 1.012 17 T CA -0.075 61.910 62.100 -0.191 0.000 0.982 17 T CB 1.650 70.386 68.868 -0.220 0.000 1.018 17 T HN 1.165 nan 8.240 nan 0.000 0.451 18 A N 2.687 125.223 122.820 -0.473 0.000 2.365 18 A HA 0.918 5.239 4.320 0.001 0.000 0.318 18 A C -1.372 175.897 177.584 -0.526 0.000 1.091 18 A CA -0.664 51.204 52.037 -0.282 0.000 0.763 18 A CB 0.731 19.761 19.000 0.049 0.000 1.248 18 A HN 0.692 nan 8.150 nan 0.000 0.442 19 F N 0.694 120.663 119.950 0.031 0.000 2.546 19 F HA 0.714 5.242 4.527 0.001 0.000 0.320 19 F C 0.558 176.379 175.800 0.035 0.000 1.076 19 F CA -0.463 57.547 58.000 0.017 0.000 0.928 19 F CB 2.467 41.480 39.000 0.022 0.000 1.189 19 F HN 0.710 nan 8.300 nan 0.000 0.465 20 A N 1.970 124.912 122.820 0.204 0.000 2.342 20 A HA 0.734 5.055 4.320 0.001 0.000 0.323 20 A C -0.784 176.863 177.584 0.105 0.000 1.125 20 A CA -0.643 51.471 52.037 0.129 0.000 0.785 20 A CB 0.779 19.830 19.000 0.085 0.000 1.221 20 A HN 0.789 nan 8.150 nan 0.000 0.463 21 N N 1.152 119.898 118.700 0.077 0.000 2.716 21 N HA 0.329 5.069 4.740 0.001 0.000 0.245 21 N C -1.301 174.227 175.510 0.031 0.000 1.495 21 N CA 0.038 53.117 53.050 0.049 0.000 0.759 21 N CB 1.414 39.926 38.487 0.042 0.000 1.261 21 N HN 0.636 nan 8.380 nan 0.000 0.515 22 S N -0.686 115.030 115.700 0.027 0.000 2.578 22 S HA 0.212 4.682 4.470 0.001 0.000 0.272 22 S C 0.761 175.370 174.600 0.014 0.000 1.145 22 S CA -0.291 57.917 58.200 0.014 0.000 0.835 22 S CB 0.755 63.961 63.200 0.010 0.000 1.104 22 S HN 0.236 nan 8.310 nan 0.000 0.458 23 S N 1.397 117.101 115.700 0.007 0.000 2.453 23 S HA 0.240 4.711 4.470 0.001 0.000 0.231 23 S C 1.019 175.625 174.600 0.009 0.000 1.005 23 S CA 0.510 58.715 58.200 0.008 0.000 0.949 23 S CB -0.670 62.532 63.200 0.003 0.000 0.774 23 S HN 1.150 nan 8.310 nan 0.000 0.510 24 G N 0.825 109.630 108.800 0.009 0.000 2.400 24 G HA2 0.481 4.441 3.960 0.001 0.000 0.301 24 G HA3 0.481 4.441 3.960 0.001 0.000 0.301 24 G C -0.638 174.273 174.900 0.019 0.000 1.154 24 G CA -0.578 44.529 45.100 0.010 0.000 0.852 24 G HN 0.197 nan 8.290 nan 0.000 0.511 25 T N 2.695 117.261 114.554 0.020 0.000 2.834 25 T HA 0.168 4.519 4.350 0.001 0.000 0.298 25 T C 0.153 174.873 174.700 0.033 0.000 0.966 25 T CA 0.074 62.190 62.100 0.027 0.000 1.141 25 T CB 0.725 69.607 68.868 0.025 0.000 0.905 25 T HN 0.363 nan 8.240 nan 0.000 0.535 26 Q N 2.583 122.411 119.800 0.046 0.000 2.256 26 Q HA 0.341 4.681 4.340 0.001 0.000 0.254 26 Q C -0.235 175.805 176.000 0.067 0.000 0.916 26 Q CA -0.182 55.655 55.803 0.057 0.000 0.932 26 Q CB 1.477 30.260 28.738 0.075 0.000 1.207 26 Q HN 0.525 nan 8.270 nan 0.000 0.426 27 T N 1.995 116.582 114.554 0.056 0.000 2.809 27 T HA 0.407 4.758 4.350 0.001 0.000 0.296 27 T C -0.240 174.489 174.700 0.048 0.000 1.015 27 T CA -0.416 61.713 62.100 0.048 0.000 0.954 27 T CB 0.841 69.723 68.868 0.023 0.000 0.950 27 T HN 0.203 nan 8.240 nan 0.000 0.450 28 V N 4.525 124.475 119.914 0.061 0.000 2.347 28 V HA 0.462 4.583 4.120 0.001 0.000 0.280 28 V C 0.000 176.026 176.094 -0.113 0.000 1.021 28 V CA -0.922 61.404 62.300 0.044 0.000 0.847 28 V CB 1.332 33.275 31.823 0.200 0.000 0.990 28 V HN 0.748 nan 8.190 nan 0.000 0.444 29 N N 3.777 122.426 118.700 -0.084 0.000 2.372 29 N HA 0.577 5.318 4.740 0.001 0.000 0.291 29 N C -1.145 174.308 175.510 -0.095 0.000 1.024 29 N CA -0.326 52.646 53.050 -0.130 0.000 0.873 29 N CB 1.997 40.442 38.487 -0.071 0.000 1.206 29 N HN 0.362 nan 8.380 nan 0.000 0.486 30 V N 3.985 123.818 119.914 -0.135 0.000 2.357 30 V HA 0.449 4.569 4.120 0.001 0.000 0.284 30 V C -0.650 175.442 176.094 -0.004 0.000 1.018 30 V CA -0.751 61.532 62.300 -0.028 0.000 0.841 30 V CB 0.870 32.689 31.823 -0.006 0.000 0.991 30 V HN 0.490 nan 8.190 nan 0.000 0.437 31 L N 6.004 127.242 121.223 0.025 0.000 2.295 31 L HA 0.625 4.965 4.340 0.001 0.000 0.285 31 L C -0.119 176.778 176.870 0.045 0.000 1.035 31 L CA -0.179 54.672 54.840 0.019 0.000 0.806 31 L CB 1.760 43.819 42.059 0.001 0.000 1.214 31 L HN 0.369 nan 8.230 nan 0.000 0.426 32 V N 2.253 122.195 119.914 0.047 0.000 2.444 32 V HA 0.477 4.598 4.120 0.001 0.000 0.294 32 V C 0.697 176.805 176.094 0.022 0.000 1.022 32 V CA -0.146 62.189 62.300 0.059 0.000 0.850 32 V CB 1.113 33.004 31.823 0.112 0.000 0.992 32 V HN 0.929 nan 8.190 nan 0.000 0.426 33 N N 3.986 122.688 118.700 0.004 0.000 2.735 33 N HA -0.256 4.485 4.740 0.001 0.000 0.248 33 N C 0.608 176.114 175.510 -0.007 0.000 1.083 33 N CA 0.958 54.005 53.050 -0.006 0.000 0.703 33 N CB -2.096 36.390 38.487 -0.002 0.000 1.005 33 N HN 1.011 nan 8.380 nan 0.000 0.550 34 N N -2.227 116.468 118.700 -0.009 0.000 2.800 34 N HA -0.134 4.606 4.740 0.001 0.000 0.250 34 N C -1.201 174.304 175.510 -0.009 0.000 1.078 34 N CA 1.583 54.626 53.050 -0.011 0.000 0.804 34 N CB -0.652 37.827 38.487 -0.014 0.000 1.135 34 N HN 0.962 nan 8.380 nan 0.000 0.565 35 E N 0.344 120.540 120.200 -0.005 0.000 2.248 35 E HA 0.301 4.651 4.350 0.001 0.000 0.267 35 E C -0.352 176.242 176.600 -0.009 0.000 0.877 35 E CA -0.346 56.050 56.400 -0.008 0.000 0.759 35 E CB 1.406 31.102 29.700 -0.006 0.000 1.182 35 E HN -0.046 nan 8.360 nan 0.000 0.418 36 T N 2.021 116.563 114.554 -0.019 0.000 2.829 36 T HA 0.179 4.529 4.350 0.001 0.000 0.293 36 T C 0.877 175.557 174.700 -0.034 0.000 0.970 36 T CA 0.448 62.528 62.100 -0.033 0.000 1.168 36 T CB 0.571 69.413 68.868 -0.044 0.000 0.911 36 T HN 0.528 nan 8.240 nan 0.000 0.535 37 A N 2.628 125.426 122.820 -0.037 0.000 2.259 37 A HA 0.740 5.061 4.320 0.001 0.000 0.213 37 A C 0.914 178.454 177.584 -0.073 0.000 1.209 37 A CA 0.377 52.393 52.037 -0.035 0.000 0.910 37 A CB 0.470 19.470 19.000 0.001 0.000 0.946 37 A HN 1.009 nan 8.150 nan 0.000 0.497 38 A N -1.528 121.209 122.820 -0.139 0.000 2.605 38 A HA 0.651 4.971 4.320 0.001 0.000 0.294 38 A C -0.863 176.457 177.584 -0.440 0.000 1.062 38 A CA -0.206 51.676 52.037 -0.257 0.000 0.682 38 A CB 0.691 19.524 19.000 -0.278 0.000 1.278 38 A HN 0.209 nan 8.150 nan 0.000 0.410 39 T N 1.396 115.652 114.554 -0.496 0.000 3.032 39 T HA 0.657 5.008 4.350 0.001 0.000 0.312 39 T C -1.497 172.995 174.700 -0.347 0.000 1.078 39 T CA -0.121 61.708 62.100 -0.452 0.000 1.028 39 T CB 0.534 69.297 68.868 -0.176 0.000 1.091 39 T HN 0.457 nan 8.240 nan 0.000 0.457 40 F N 1.045 120.997 119.950 0.004 0.000 2.520 40 F HA 0.745 5.273 4.527 0.001 0.000 0.322 40 F C 0.454 176.255 175.800 0.002 0.000 1.103 40 F CA -1.227 56.770 58.000 -0.004 0.000 0.926 40 F CB 2.077 41.068 39.000 -0.014 0.000 1.154 40 F HN 0.356 nan 8.300 nan 0.000 0.453 41 S N 1.039 116.849 115.700 0.184 0.000 2.733 41 S HA 0.863 5.334 4.470 0.001 0.000 0.294 41 S C -0.233 174.416 174.600 0.082 0.000 1.149 41 S CA -0.836 57.427 58.200 0.104 0.000 1.034 41 S CB 1.691 64.929 63.200 0.064 0.000 1.015 41 S HN 1.107 nan 8.310 nan 0.000 0.486 42 G N 1.541 110.383 108.800 0.070 0.000 2.576 42 G HA2 0.598 4.559 3.960 0.001 0.000 0.290 42 G HA3 0.598 4.559 3.960 0.001 0.000 0.290 42 G C -2.310 172.616 174.900 0.043 0.000 1.442 42 G CA -0.441 44.688 45.100 0.048 0.000 0.792 42 G HN 0.434 nan 8.290 nan 0.000 0.491 43 Q N -0.041 119.779 119.800 0.034 0.000 2.347 43 Q HA 0.744 5.084 4.340 0.001 0.000 0.271 43 Q C -1.326 174.693 176.000 0.031 0.000 1.064 43 Q CA -0.693 55.129 55.803 0.032 0.000 0.800 43 Q CB 2.053 30.806 28.738 0.025 0.000 1.304 43 Q HN 0.981 nan 8.270 nan 0.000 0.438 44 S N 1.058 116.779 115.700 0.035 0.000 2.580 44 S HA 0.387 4.858 4.470 0.001 0.000 0.281 44 S C -0.322 174.300 174.600 0.036 0.000 1.129 44 S CA 0.224 58.445 58.200 0.035 0.000 0.862 44 S CB 0.924 64.151 63.200 0.044 0.000 1.090 44 S HN 0.681 nan 8.310 nan 0.000 0.451 45 T N 0.287 114.858 114.554 0.029 0.000 3.085 45 T HA 0.357 4.708 4.350 0.001 0.000 0.264 45 T C 0.139 174.854 174.700 0.024 0.000 1.019 45 T CA -0.277 61.838 62.100 0.024 0.000 0.910 45 T CB -0.289 68.589 68.868 0.016 0.000 1.059 45 T HN 0.448 nan 8.240 nan 0.000 0.542 46 N N 2.186 120.905 118.700 0.032 0.000 2.416 46 N HA 0.216 4.957 4.740 0.001 0.000 0.267 46 N C -0.091 175.446 175.510 0.046 0.000 1.294 46 N CA -0.209 52.858 53.050 0.029 0.000 0.891 46 N CB 0.420 38.921 38.487 0.023 0.000 1.238 46 N HN 0.291 nan 8.380 nan 0.000 0.508 47 N N 0.501 119.242 118.700 0.069 0.000 2.747 47 N HA -0.196 4.545 4.740 0.001 0.000 0.249 47 N C -0.361 175.277 175.510 0.214 0.000 1.107 47 N CA 0.659 53.785 53.050 0.127 0.000 0.707 47 N CB -1.017 37.487 38.487 0.029 0.000 1.054 47 N HN 0.484 nan 8.380 nan 0.000 0.555 48 A N -0.627 122.275 122.820 0.136 0.000 2.483 48 A HA 0.352 4.673 4.320 0.001 0.000 0.238 48 A C 0.647 178.282 177.584 0.085 0.000 1.070 48 A CA 0.090 52.186 52.037 0.098 0.000 0.770 48 A CB 0.572 19.599 19.000 0.045 0.000 1.008 48 A HN 0.281 nan 8.150 nan 0.000 0.497 49 V N 4.605 124.514 119.914 -0.008 0.000 2.338 49 V HA 0.042 4.163 4.120 0.001 0.000 0.255 49 V C 1.346 177.299 176.094 -0.235 0.000 1.082 49 V CA 0.570 62.733 62.300 -0.229 0.000 0.951 49 V CB -0.212 31.461 31.823 -0.249 0.000 1.102 49 V HN 0.784 nan 8.190 nan 0.000 0.489 50 I N 1.615 122.042 120.570 -0.239 0.000 3.444 50 I HA 0.481 4.652 4.170 0.001 0.000 0.287 50 I C 0.824 176.709 176.117 -0.388 0.000 1.302 50 I CA 0.515 61.702 61.300 -0.187 0.000 1.368 50 I CB -0.094 37.879 38.000 -0.044 0.000 1.048 50 I HN 0.579 nan 8.210 nan 0.000 0.487 51 G N 0.017 108.370 108.800 -0.744 0.000 2.443 51 G HA2 0.422 4.382 3.960 0.001 0.000 0.303 51 G HA3 0.422 4.382 3.960 0.001 0.000 0.303 51 G C -1.266 172.915 174.900 -1.199 0.000 1.613 51 G CA -0.214 44.073 45.100 -1.356 0.000 0.879 51 G HN 0.045 nan 8.290 nan 0.000 0.632 52 T N 0.496 114.625 114.554 -0.708 0.000 3.395 52 T HA 0.665 5.015 4.350 0.001 0.000 0.330 52 T C -0.903 173.719 174.700 -0.131 0.000 1.076 52 T CA -0.316 61.574 62.100 -0.350 0.000 1.070 52 T CB 1.220 69.932 68.868 -0.261 0.000 1.119 52 T HN 0.711 nan 8.240 nan 0.000 0.462 53 Q N 1.917 121.712 119.800 -0.009 0.000 2.501 53 Q HA 0.696 5.037 4.340 0.001 0.000 0.288 53 Q C -1.406 174.549 176.000 -0.074 0.000 1.051 53 Q CA -1.159 54.645 55.803 0.001 0.000 0.788 53 Q CB 2.883 31.672 28.738 0.085 0.000 1.469 53 Q HN 0.475 nan 8.270 nan 0.000 0.416 54 V N 2.285 122.126 119.914 -0.121 0.000 2.398 54 V HA 0.509 4.629 4.120 0.001 0.000 0.286 54 V C -0.477 175.429 176.094 -0.312 0.000 1.026 54 V CA -0.368 61.803 62.300 -0.215 0.000 0.868 54 V CB 1.016 32.761 31.823 -0.130 0.000 0.982 54 V HN 0.513 nan 8.190 nan 0.000 0.443 55 L N 3.595 124.434 121.223 -0.640 0.000 2.283 55 L HA 0.654 4.994 4.340 0.001 0.000 0.259 55 L C -0.255 176.293 176.870 -0.536 0.000 1.027 55 L CA -0.786 53.691 54.840 -0.604 0.000 0.828 55 L CB 2.158 43.792 42.059 -0.707 0.000 1.380 55 L HN 0.515 nan 8.230 nan 0.000 0.425 56 N N -0.302 118.295 118.700 -0.171 0.000 2.392 56 N HA 0.113 4.854 4.740 0.001 0.000 0.283 56 N C 0.590 176.221 175.510 0.203 0.000 1.003 56 N CA -0.111 52.950 53.050 0.017 0.000 0.892 56 N CB 2.011 40.496 38.487 -0.004 0.000 1.193 56 N HN 0.681 nan 8.380 nan 0.000 0.487 57 S N 1.987 117.851 115.700 0.275 0.000 2.500 57 S HA 0.068 4.539 4.470 0.001 0.000 0.239 57 S C 1.176 175.802 174.600 0.043 0.000 0.989 57 S CA 0.577 58.864 58.200 0.146 0.000 0.951 57 S CB -0.734 62.410 63.200 -0.093 0.000 0.759 57 S HN 1.021 nan 8.310 nan 0.000 0.523 58 G N 1.231 110.053 108.800 0.037 0.000 2.752 58 G HA2 -0.290 3.671 3.960 0.001 0.000 0.234 58 G HA3 -0.290 3.671 3.960 0.001 0.000 0.234 58 G C 0.718 175.613 174.900 -0.009 0.000 1.367 58 G CA 0.531 45.638 45.100 0.011 0.000 0.879 58 G HN 1.219 nan 8.290 nan 0.000 0.563 59 S N -0.932 114.763 115.700 -0.009 0.000 2.399 59 S HA -0.107 4.364 4.470 0.001 0.000 0.231 59 S C 2.563 177.151 174.600 -0.021 0.000 1.022 59 S CA 2.474 60.666 58.200 -0.014 0.000 0.983 59 S CB -0.514 62.680 63.200 -0.010 0.000 0.803 59 S HN 2.214 nan 8.310 nan 0.000 0.480 60 S N 0.720 116.406 115.700 -0.024 0.000 2.439 60 S HA 0.398 4.869 4.470 0.001 0.000 0.224 60 S C 1.921 176.490 174.600 -0.051 0.000 1.029 60 S CA 0.709 58.890 58.200 -0.031 0.000 0.946 60 S CB -1.006 62.178 63.200 -0.027 0.000 0.797 60 S HN 1.515 nan 8.310 nan 0.000 0.504 61 G N 1.473 110.232 108.800 -0.068 0.000 2.184 61 G HA2 -0.327 3.634 3.960 0.001 0.000 0.264 61 G HA3 -0.327 3.634 3.960 0.001 0.000 0.264 61 G C -0.004 174.810 174.900 -0.144 0.000 0.975 61 G CA 0.506 45.531 45.100 -0.125 0.000 0.642 61 G HN 0.781 nan 8.290 nan 0.000 0.536 62 K N 0.585 120.931 120.400 -0.090 0.000 2.312 62 K HA 0.528 4.849 4.320 0.001 0.000 0.287 62 K C -0.348 176.205 176.600 -0.079 0.000 1.062 62 K CA -0.406 55.834 56.287 -0.078 0.000 0.934 62 K CB 0.784 33.254 32.500 -0.050 0.000 1.027 62 K HN 0.051 nan 8.250 nan 0.000 0.478 63 V N 4.951 124.813 119.914 -0.088 0.000 2.531 63 V HA 0.276 4.396 4.120 0.001 0.000 0.301 63 V C -0.696 175.410 176.094 0.020 0.000 1.034 63 V CA -0.794 61.472 62.300 -0.056 0.000 0.865 63 V CB 1.500 33.185 31.823 -0.231 0.000 0.995 63 V HN 0.826 nan 8.190 nan 0.000 0.424 64 Q N 3.179 122.994 119.800 0.026 0.000 2.356 64 Q HA 0.734 5.075 4.340 0.001 0.000 0.270 64 Q C -1.907 174.125 176.000 0.054 0.000 1.058 64 Q CA -0.508 55.296 55.803 0.000 0.000 0.802 64 Q CB 2.549 31.263 28.738 -0.039 0.000 1.303 64 Q HN 0.572 nan 8.270 nan 0.000 0.444 65 V N 3.858 123.816 119.914 0.073 0.000 2.435 65 V HA 0.407 4.528 4.120 0.001 0.000 0.290 65 V C -0.611 175.519 176.094 0.059 0.000 1.030 65 V CA -0.515 61.849 62.300 0.107 0.000 0.881 65 V CB 1.654 33.602 31.823 0.208 0.000 0.983 65 V HN 0.810 nan 8.190 nan 0.000 0.445 66 Q N 3.015 122.842 119.800 0.044 0.000 2.375 66 Q HA 0.776 5.117 4.340 0.001 0.000 0.271 66 Q C -1.557 174.468 176.000 0.042 0.000 1.074 66 Q CA -0.734 55.088 55.803 0.031 0.000 0.808 66 Q CB 3.080 31.823 28.738 0.008 0.000 1.327 66 Q HN 0.544 nan 8.270 nan 0.000 0.441 67 V N 1.474 121.417 119.914 0.048 0.000 2.638 67 V HA 0.668 4.789 4.120 0.001 0.000 0.306 67 V C -0.666 175.449 176.094 0.036 0.000 1.052 67 V CA -0.558 61.774 62.300 0.053 0.000 0.885 67 V CB 1.875 33.744 31.823 0.076 0.000 0.999 67 V HN 0.934 nan 8.190 nan 0.000 0.424 68 S N 3.007 118.724 115.700 0.029 0.000 2.588 68 S HA 0.867 5.338 4.470 0.001 0.000 0.275 68 S C -1.304 173.307 174.600 0.020 0.000 1.130 68 S CA -0.824 57.387 58.200 0.019 0.000 0.855 68 S CB 2.184 65.392 63.200 0.012 0.000 1.116 68 S HN 0.457 nan 8.310 nan 0.000 0.472 69 V N 2.394 122.316 119.914 0.013 0.000 2.409 69 V HA 0.463 4.583 4.120 0.001 0.000 0.290 69 V C -0.503 175.597 176.094 0.008 0.000 1.017 69 V CA -0.759 61.548 62.300 0.012 0.000 0.841 69 V CB 0.450 32.277 31.823 0.007 0.000 1.003 69 V HN 1.065 nan 8.190 nan 0.000 0.426 70 N N 3.968 122.674 118.700 0.010 0.000 2.721 70 N HA -0.208 4.532 4.740 0.001 0.000 0.249 70 N C 1.121 176.634 175.510 0.005 0.000 1.072 70 N CA 1.722 54.776 53.050 0.007 0.000 0.710 70 N CB -1.045 37.446 38.487 0.006 0.000 0.993 70 N HN 1.461 nan 8.380 nan 0.000 0.547 71 G N -2.438 106.366 108.800 0.006 0.000 2.195 71 G HA2 -0.325 3.636 3.960 0.001 0.000 0.246 71 G HA3 -0.325 3.636 3.960 0.001 0.000 0.246 71 G C 0.005 174.907 174.900 0.004 0.000 0.984 71 G CA 0.308 45.410 45.100 0.004 0.000 0.633 71 G HN 0.632 nan 8.290 nan 0.000 0.525 72 R N 0.977 121.479 120.500 0.004 0.000 2.229 72 R HA 0.624 4.965 4.340 0.001 0.000 0.332 72 R C -2.596 173.708 176.300 0.006 0.000 0.989 72 R CA -1.259 54.843 56.100 0.004 0.000 0.842 72 R CB 0.450 30.751 30.300 0.001 0.000 1.119 72 R HN 0.232 nan 8.270 nan 0.000 0.456 73 P HA 0.127 nan 4.420 nan 0.000 0.265 73 P C -0.713 176.595 177.300 0.013 0.000 1.193 73 P CA 0.361 63.468 63.100 0.012 0.000 0.765 73 P CB 0.742 32.449 31.700 0.012 0.000 0.823 74 S N 1.458 117.169 115.700 0.018 0.000 2.610 74 S HA 0.191 4.661 4.470 0.001 0.000 0.273 74 S C -0.127 174.497 174.600 0.041 0.000 1.274 74 S CA -0.408 57.800 58.200 0.013 0.000 1.023 74 S CB 0.410 63.617 63.200 0.011 0.000 0.962 74 S HN 0.463 nan 8.310 nan 0.000 0.523 75 D N 1.175 121.604 120.400 0.049 0.000 2.351 75 D HA 0.351 4.992 4.640 0.001 0.000 0.251 75 D C -0.744 175.694 176.300 0.230 0.000 1.137 75 D CA -0.046 54.033 54.000 0.132 0.000 0.879 75 D CB 0.360 41.269 40.800 0.181 0.000 1.181 75 D HN 0.273 nan 8.370 nan 0.000 0.448 76 L N 3.099 124.437 121.223 0.191 0.000 2.334 76 L HA 0.679 5.019 4.340 0.001 0.000 0.272 76 L C -0.454 176.499 176.870 0.139 0.000 1.020 76 L CA -1.292 53.661 54.840 0.189 0.000 0.812 76 L CB 1.833 43.957 42.059 0.107 0.000 1.264 76 L HN 0.200 nan 8.230 nan 0.000 0.439 77 V N 1.256 121.243 119.914 0.122 0.000 2.789 77 V HA 0.840 4.960 4.120 0.001 0.000 0.311 77 V C -0.692 175.453 176.094 0.086 0.000 1.073 77 V CA 0.036 62.344 62.300 0.014 0.000 0.921 77 V CB 2.249 33.984 31.823 -0.146 0.000 1.009 77 V HN 0.992 nan 8.190 nan 0.000 0.426 78 S N 4.265 120.016 115.700 0.084 0.000 2.615 78 S HA 1.022 5.492 4.470 0.001 0.000 0.269 78 S C -0.724 173.990 174.600 0.190 0.000 1.161 78 S CA -0.201 58.115 58.200 0.193 0.000 0.817 78 S CB 1.679 65.028 63.200 0.248 0.000 1.131 78 S HN 2.391 nan 8.310 nan 0.000 0.467 79 A N 0.381 123.375 122.820 0.289 0.000 2.567 79 A HA 0.768 5.089 4.320 0.001 0.000 0.291 79 A C -1.789 175.935 177.584 0.233 0.000 1.048 79 A CA -0.645 51.528 52.037 0.227 0.000 0.661 79 A CB 1.401 20.466 19.000 0.109 0.000 1.288 79 A HN 0.975 nan 8.150 nan 0.000 0.424 80 Q N 0.384 120.291 119.800 0.178 0.000 2.353 80 Q HA 0.694 5.035 4.340 0.001 0.000 0.268 80 Q C -1.980 174.051 176.000 0.051 0.000 1.045 80 Q CA -0.664 55.193 55.803 0.090 0.000 0.811 80 Q CB 2.266 31.093 28.738 0.149 0.000 1.305 80 Q HN 1.235 nan 8.270 nan 0.000 0.447 81 V N 5.451 125.379 119.914 0.022 0.000 2.789 81 V HA 0.617 4.738 4.120 0.001 0.000 0.311 81 V C -1.375 174.727 176.094 0.013 0.000 1.073 81 V CA -0.613 61.699 62.300 0.020 0.000 0.921 81 V CB 1.956 33.780 31.823 0.002 0.000 1.009 81 V HN 0.806 nan 8.190 nan 0.000 0.426 82 I N 6.876 127.442 120.570 -0.007 0.000 2.436 82 I HA 0.467 4.638 4.170 0.001 0.000 0.289 82 I C -0.743 175.371 176.117 -0.005 0.000 1.010 82 I CA -0.559 60.716 61.300 -0.042 0.000 1.098 82 I CB 1.839 39.803 38.000 -0.061 0.000 1.266 82 I HN 0.361 nan 8.210 nan 0.000 0.434 83 L N 4.729 125.959 121.223 0.012 0.000 2.325 83 L HA 0.349 4.689 4.340 0.001 0.000 0.278 83 L C 1.069 177.936 176.870 -0.004 0.000 1.023 83 L CA -0.525 54.328 54.840 0.021 0.000 0.811 83 L CB 1.627 43.730 42.059 0.073 0.000 1.249 83 L HN 0.733 nan 8.230 nan 0.000 0.431 84 T N 2.186 116.739 114.554 -0.003 0.000 3.799 84 T HA -0.270 4.081 4.350 0.001 0.000 0.358 84 T C 0.973 175.666 174.700 -0.013 0.000 0.759 84 T CA 1.247 63.343 62.100 -0.006 0.000 1.869 84 T CB -1.233 67.633 68.868 -0.004 0.000 1.837 84 T HN 0.904 nan 8.240 nan 0.000 0.762 85 N N -1.384 117.307 118.700 -0.015 0.000 2.681 85 N HA -0.270 4.471 4.740 0.001 0.000 0.250 85 N C 0.444 175.939 175.510 -0.026 0.000 1.133 85 N CA 3.406 56.446 53.050 -0.016 0.000 0.732 85 N CB -1.259 37.225 38.487 -0.004 0.000 1.107 85 N HN 1.063 nan 8.380 nan 0.000 0.559 86 E N -1.704 118.465 120.200 -0.052 0.000 2.652 86 E HA 0.315 4.665 4.350 0.001 0.000 0.197 86 E C 0.071 176.577 176.600 -0.155 0.000 0.936 86 E CA 0.378 56.736 56.400 -0.070 0.000 1.638 86 E CB -0.056 29.620 29.700 -0.039 0.000 1.884 86 E HN 0.258 nan 8.360 nan 0.000 1.005 87 L N 2.855 123.976 121.223 -0.171 0.000 2.260 87 L HA 0.586 4.926 4.340 0.001 0.000 0.289 87 L C -1.205 175.395 176.870 -0.449 0.000 1.057 87 L CA -0.590 54.073 54.840 -0.294 0.000 0.811 87 L CB 1.012 42.981 42.059 -0.150 0.000 1.184 87 L HN 0.197 nan 8.230 nan 0.000 0.429 88 N N 4.843 123.024 118.700 -0.865 0.000 2.399 88 N HA 0.625 5.366 4.740 0.001 0.000 0.295 88 N C -1.581 173.231 175.510 -1.163 0.000 1.048 88 N CA -0.058 52.322 53.050 -1.117 0.000 0.886 88 N CB 1.193 38.371 38.487 -2.182 0.000 1.185 88 N HN 0.314 nan 8.380 nan 0.000 0.487 89 F N 0.654 120.282 119.950 -0.537 0.000 2.539 89 F HA 0.642 5.169 4.527 0.001 0.000 0.318 89 F C -0.117 175.508 175.800 -0.291 0.000 1.135 89 F CA -1.086 56.726 58.000 -0.313 0.000 0.915 89 F CB 1.647 40.543 39.000 -0.174 0.000 1.176 89 F HN 0.396 nan 8.300 nan 0.000 0.440 90 A N 5.252 127.994 122.820 -0.130 0.000 2.271 90 A HA 0.858 5.178 4.320 0.001 0.000 0.317 90 A C -1.045 176.385 177.584 -0.257 0.000 1.245 90 A CA -0.537 51.194 52.037 -0.511 0.000 0.857 90 A CB 0.471 18.767 19.000 -1.174 0.000 1.175 90 A HN 0.790 nan 8.150 nan 0.000 0.512 91 L N 2.830 124.011 121.223 -0.069 0.000 2.329 91 L HA 0.742 5.082 4.340 0.001 0.000 0.279 91 L C -0.799 176.221 176.870 0.250 0.000 1.014 91 L CA -0.937 53.970 54.840 0.110 0.000 0.814 91 L CB 1.916 44.028 42.059 0.088 0.000 1.257 91 L HN 0.393 nan 8.230 nan 0.000 0.424 92 V N 1.133 121.196 119.914 0.248 0.000 2.760 92 V HA 0.789 4.910 4.120 0.001 0.000 0.309 92 V C 0.133 176.357 176.094 0.216 0.000 1.077 92 V CA -0.488 61.972 62.300 0.266 0.000 0.910 92 V CB 1.937 33.944 31.823 0.306 0.000 1.008 92 V HN 0.890 nan 8.190 nan 0.000 0.424 93 G N 1.992 110.917 108.800 0.207 0.000 2.498 93 G HA2 0.836 4.796 3.960 0.001 0.000 0.312 93 G HA3 0.836 4.796 3.960 0.001 0.000 0.312 93 G C -0.739 174.330 174.900 0.281 0.000 1.230 93 G CA -0.340 44.897 45.100 0.229 0.000 0.968 93 G HN 1.066 nan 8.290 nan 0.000 0.481 94 S N -0.655 115.194 115.700 0.250 0.000 2.556 94 S HA 0.689 5.159 4.470 0.001 0.000 0.271 94 S C -1.482 173.070 174.600 -0.080 0.000 1.135 94 S CA -0.880 57.420 58.200 0.166 0.000 0.858 94 S CB 2.568 65.835 63.200 0.111 0.000 1.114 94 S HN 0.680 nan 8.310 nan 0.000 0.468 95 E N 0.657 120.676 120.200 -0.303 0.000 2.224 95 E HA 0.484 4.834 4.350 0.001 0.000 0.265 95 E C -0.723 175.735 176.600 -0.237 0.000 0.878 95 E CA -0.562 55.526 56.400 -0.521 0.000 0.759 95 E CB 1.473 30.423 29.700 -1.251 0.000 1.164 95 E HN 0.718 nan 8.360 nan 0.000 0.414 96 D N 2.258 122.564 120.400 -0.157 0.000 2.398 96 D HA 0.249 4.890 4.640 0.001 0.000 0.210 96 D C 0.744 177.000 176.300 -0.074 0.000 1.094 96 D CA 0.131 54.081 54.000 -0.082 0.000 0.839 96 D CB 0.614 41.388 40.800 -0.044 0.000 0.963 96 D HN 0.391 nan 8.370 nan 0.000 0.506 97 G N -0.276 108.464 108.800 -0.101 0.000 3.253 97 G HA2 0.392 4.352 3.960 0.001 0.000 0.175 97 G HA3 0.392 4.352 3.960 0.001 0.000 0.175 97 G C 0.441 175.301 174.900 -0.067 0.000 1.098 97 G CA 0.087 45.146 45.100 -0.068 0.000 0.790 97 G HN 0.143 nan 8.290 nan 0.000 0.648 98 T N -1.959 112.567 114.554 -0.047 0.000 3.040 98 T HA 0.137 4.487 4.350 0.001 0.000 0.266 98 T C 1.011 175.700 174.700 -0.018 0.000 1.005 98 T CA 1.109 63.192 62.100 -0.027 0.000 0.906 98 T CB 0.439 69.300 68.868 -0.012 0.000 1.082 98 T HN 0.393 nan 8.240 nan 0.000 0.531 99 D N 1.552 121.935 120.400 -0.029 0.000 2.349 99 D HA -0.015 4.626 4.640 0.001 0.000 0.215 99 D C 0.378 176.683 176.300 0.008 0.000 1.016 99 D CA -0.092 53.903 54.000 -0.008 0.000 0.870 99 D CB -0.753 40.041 40.800 -0.009 0.000 0.917 99 D HN 0.257 nan 8.370 nan 0.000 0.524 100 N N 1.608 120.295 118.700 -0.022 0.000 2.721 100 N HA -0.168 4.573 4.740 0.001 0.000 0.249 100 N C -0.034 175.569 175.510 0.155 0.000 1.072 100 N CA 1.221 54.302 53.050 0.052 0.000 0.710 100 N CB -1.308 37.297 38.487 0.195 0.000 0.993 100 N HN 0.609 nan 8.380 nan 0.000 0.547 101 D N -1.416 119.009 120.400 0.042 0.000 2.348 101 D HA -0.101 4.540 4.640 0.001 0.000 0.211 101 D C 0.648 177.049 176.300 0.169 0.000 0.998 101 D CA 0.046 54.103 54.000 0.094 0.000 0.873 101 D CB -0.398 40.425 40.800 0.037 0.000 0.925 101 D HN 0.486 nan 8.370 nan 0.000 0.524 102 Y N 0.644 120.958 120.300 0.023 0.000 3.875 102 Y HA -0.299 4.252 4.550 0.001 0.000 0.216 102 Y C 0.715 176.638 175.900 0.039 0.000 1.148 102 Y CA 0.891 59.010 58.100 0.032 0.000 1.629 102 Y CB -2.272 36.206 38.460 0.031 0.000 1.506 102 Y HN 0.362 nan 8.280 nan 0.000 0.629 103 N N -2.049 116.703 118.700 0.085 0.000 2.177 103 N HA 0.038 4.778 4.740 0.001 0.000 0.218 103 N C 0.702 176.250 175.510 0.064 0.000 1.182 103 N CA 0.565 53.663 53.050 0.081 0.000 0.882 103 N CB 0.121 38.639 38.487 0.052 0.000 1.052 103 N HN 0.218 nan 8.380 nan 0.000 0.519 104 D N 1.279 121.696 120.400 0.029 0.000 2.133 104 D HA -0.068 4.573 4.640 0.001 0.000 0.195 104 D C 0.187 176.527 176.300 0.067 0.000 0.997 104 D CA 1.454 55.469 54.000 0.025 0.000 0.840 104 D CB 0.098 40.887 40.800 -0.019 0.000 0.947 104 D HN 0.517 nan 8.370 nan 0.000 0.452 105 A N 0.324 123.200 122.820 0.093 0.000 2.375 105 A HA 0.525 4.846 4.320 0.001 0.000 0.295 105 A C -0.910 176.779 177.584 0.175 0.000 1.066 105 A CA -0.575 51.544 52.037 0.136 0.000 0.722 105 A CB 1.894 20.968 19.000 0.124 0.000 1.206 105 A HN -0.080 nan 8.150 nan 0.000 0.435 106 V N 2.837 122.893 119.914 0.236 0.000 2.495 106 V HA 0.602 4.723 4.120 0.001 0.000 0.298 106 V C -0.418 175.886 176.094 0.349 0.000 1.031 106 V CA -0.489 61.976 62.300 0.275 0.000 0.871 106 V CB 1.655 33.631 31.823 0.255 0.000 0.988 106 V HN 0.690 nan 8.190 nan 0.000 0.432 107 V N 5.236 125.327 119.914 0.295 0.000 2.588 107 V HA 0.588 4.709 4.120 0.001 0.000 0.304 107 V C -0.522 175.737 176.094 0.275 0.000 1.042 107 V CA -0.621 61.848 62.300 0.281 0.000 0.877 107 V CB 2.173 34.155 31.823 0.265 0.000 0.996 107 V HN 0.582 nan 8.190 nan 0.000 0.425 108 V N 5.932 126.012 119.914 0.277 0.000 2.487 108 V HA 0.552 4.673 4.120 0.001 0.000 0.298 108 V C -0.410 175.822 176.094 0.231 0.000 1.028 108 V CA -0.398 62.057 62.300 0.259 0.000 0.860 108 V CB 1.928 33.950 31.823 0.333 0.000 0.991 108 V HN 0.699 nan 8.190 nan 0.000 0.427 109 I N 6.113 126.797 120.570 0.189 0.000 2.404 109 I HA 0.526 4.696 4.170 0.001 0.000 0.293 109 I C -0.541 175.696 176.117 0.200 0.000 0.992 109 I CA -0.386 61.056 61.300 0.236 0.000 1.149 109 I CB 1.837 39.928 38.000 0.152 0.000 1.315 109 I HN 0.781 nan 8.210 nan 0.000 0.446 110 N N 6.466 125.301 118.700 0.226 0.000 2.235 110 N HA 0.543 5.284 4.740 0.001 0.000 0.293 110 N C -1.727 173.907 175.510 0.206 0.000 1.083 110 N CA -0.674 52.359 53.050 -0.029 0.000 0.801 110 N CB 2.474 40.827 38.487 -0.224 0.000 1.559 110 N HN 0.737 nan 8.380 nan 0.000 0.472 111 W N -0.019 121.168 121.300 -0.189 0.000 3.153 111 W HA 0.643 5.304 4.660 0.001 0.000 0.316 111 W C -3.174 173.261 176.519 -0.141 0.000 1.255 111 W CA -1.439 55.852 57.345 -0.091 0.000 1.192 111 W CB 0.490 29.949 29.460 -0.001 0.000 1.400 111 W HN 0.324 nan 8.180 nan 0.000 0.568 112 P HA 0.381 nan 4.420 nan 0.000 0.276 112 P C -0.751 176.607 177.300 0.098 0.000 1.261 112 P CA -0.065 63.161 63.100 0.210 0.000 0.800 112 P CB 1.946 33.737 31.700 0.151 0.000 1.066 113 L N -0.796 120.488 121.223 0.102 0.000 2.299 113 L HA 0.736 5.077 4.340 0.001 0.000 0.268 113 L C 0.977 177.868 176.870 0.035 0.000 1.012 113 L CA -0.524 54.348 54.840 0.054 0.000 0.816 113 L CB 0.952 43.042 42.059 0.052 0.000 1.355 113 L HN 0.770 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.812 108.800 0.020 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 114 G CA 0.000 45.109 45.100 0.015 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925