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_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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.666 117.199 114.554 -0.036 0.000 2.928 2 T HA 0.437 4.787 4.350 0.001 0.000 0.305 2 T C -0.185 174.471 174.700 -0.074 0.000 1.035 2 T CA 0.413 62.481 62.100 -0.053 0.000 1.145 2 T CB 0.141 68.971 68.868 -0.064 0.000 0.963 2 T HN 0.511 nan 8.240 nan 0.000 0.545 3 Q N 0.590 120.340 119.800 -0.082 0.000 2.451 3 Q HA 0.543 4.884 4.340 0.001 0.000 0.281 3 Q C 0.896 176.796 176.000 -0.167 0.000 1.099 3 Q CA -0.376 55.365 55.803 -0.104 0.000 0.806 3 Q CB 1.993 30.712 28.738 -0.031 0.000 1.419 3 Q HN 0.963 nan 8.270 nan 0.000 0.427 4 G N 0.017 108.647 108.800 -0.283 0.000 2.159 4 G HA2 -0.226 3.735 3.960 0.001 0.000 0.256 4 G HA3 -0.226 3.735 3.960 0.001 0.000 0.256 4 G C -0.221 174.296 174.900 -0.637 0.000 0.977 4 G CA 0.310 45.210 45.100 -0.333 0.000 0.652 4 G HN 0.326 nan 8.290 nan 0.000 0.531 5 V N 0.597 120.013 119.914 -0.830 0.000 2.417 5 V HA 0.830 4.950 4.120 0.001 0.000 0.291 5 V C -0.351 175.225 176.094 -0.864 0.000 1.024 5 V CA -0.669 61.258 62.300 -0.621 0.000 0.861 5 V CB 1.287 32.932 31.823 -0.296 0.000 0.985 5 V HN 0.238 nan 8.190 nan 0.000 0.436 6 F N 1.056 120.986 119.950 -0.034 0.000 2.578 6 F HA 0.559 5.086 4.527 0.001 0.000 0.311 6 F C 0.361 176.097 175.800 -0.107 0.000 1.094 6 F CA -0.736 57.240 58.000 -0.039 0.000 0.923 6 F CB 2.251 41.236 39.000 -0.026 0.000 1.230 6 F HN 0.244 nan 8.300 nan 0.000 0.450 7 T N 4.502 119.120 114.554 0.107 0.000 2.801 7 T HA 0.596 4.947 4.350 0.001 0.000 0.306 7 T C -0.396 174.254 174.700 -0.083 0.000 1.020 7 T CA -0.356 61.736 62.100 -0.013 0.000 0.948 7 T CB 0.174 69.047 68.868 0.010 0.000 0.962 7 T HN 0.139 nan 8.240 nan 0.000 0.465 8 L N 5.432 126.477 121.223 -0.296 0.000 2.358 8 L HA 0.564 4.904 4.340 0.001 0.000 0.268 8 L C -1.825 174.854 176.870 -0.319 0.000 1.032 8 L CA -2.412 52.090 54.840 -0.563 0.000 0.805 8 L CB 0.140 41.530 42.059 -1.116 0.000 1.253 8 L HN 0.340 nan 8.230 nan 0.000 0.452 9 P HA 0.108 nan 4.420 nan 0.000 0.268 9 P C -0.891 176.325 177.300 -0.139 0.000 1.205 9 P CA -0.386 62.643 63.100 -0.118 0.000 0.771 9 P CB 0.606 32.281 31.700 -0.041 0.000 0.858 10 A N 3.321 126.093 122.820 -0.079 0.000 2.492 10 A HA 0.007 4.327 4.320 0.001 0.000 0.236 10 A C 0.921 178.478 177.584 -0.044 0.000 1.078 10 A CA -0.064 51.935 52.037 -0.062 0.000 0.773 10 A CB -0.797 18.182 19.000 -0.036 0.000 1.023 10 A HN 0.731 nan 8.150 nan 0.000 0.504 11 N N -0.105 118.579 118.700 -0.027 0.000 2.699 11 N HA -0.139 4.602 4.740 0.001 0.000 0.256 11 N C -0.577 174.931 175.510 -0.002 0.000 0.993 11 N CA 1.656 54.702 53.050 -0.007 0.000 0.759 11 N CB -1.188 37.297 38.487 -0.004 0.000 0.906 11 N HN 0.686 nan 8.380 nan 0.000 0.541 12 T N 0.632 115.183 114.554 -0.005 0.000 2.848 12 T HA 0.358 4.709 4.350 0.001 0.000 0.285 12 T C 0.581 175.334 174.700 0.089 0.000 0.995 12 T CA -0.718 61.386 62.100 0.007 0.000 0.970 12 T CB 1.873 70.696 68.868 -0.074 0.000 0.976 12 T HN 0.078 nan 8.240 nan 0.000 0.441 13 R N 2.202 122.749 120.500 0.079 0.000 2.491 13 R HA 0.557 4.898 4.340 0.001 0.000 0.283 13 R C -0.496 175.904 176.300 0.167 0.000 1.072 13 R CA -0.237 55.899 56.100 0.060 0.000 1.048 13 R CB 0.260 30.563 30.300 0.005 0.000 0.983 13 R HN 0.633 nan 8.270 nan 0.000 0.450 14 F N -1.608 118.340 119.950 -0.004 0.000 2.626 14 F HA 0.711 5.238 4.527 0.001 0.000 0.311 14 F C -0.197 175.639 175.800 0.059 0.000 1.088 14 F CA -1.510 56.523 58.000 0.054 0.000 0.949 14 F CB 1.040 40.043 39.000 0.005 0.000 1.322 14 F HN 0.471 nan 8.300 nan 0.000 0.461 15 G N 0.485 109.397 108.800 0.188 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 -1.919 173.107 174.900 0.210 0.000 1.133 15 G CA -1.057 44.082 45.100 0.064 0.000 0.891 15 G HN 1.054 nan 8.290 nan 0.000 0.485 16 V N 1.393 121.382 119.914 0.125 0.000 2.577 16 V HA 0.790 4.911 4.120 0.001 0.000 0.303 16 V C -0.634 175.511 176.094 0.085 0.000 1.042 16 V CA -0.351 62.082 62.300 0.223 0.000 0.872 16 V CB 2.084 34.115 31.823 0.347 0.000 0.998 16 V HN 0.830 nan 8.190 nan 0.000 0.423 17 T N 6.051 120.615 114.554 0.017 0.000 2.881 17 T HA 0.819 5.170 4.350 0.001 0.000 0.290 17 T C -0.520 173.989 174.700 -0.319 0.000 1.000 17 T CA -0.067 61.882 62.100 -0.252 0.000 0.978 17 T CB 1.628 70.333 68.868 -0.271 0.000 0.997 17 T HN 1.145 nan 8.240 nan 0.000 0.443 18 A N 2.791 125.302 122.820 -0.515 0.000 2.342 18 A HA 0.905 5.226 4.320 0.001 0.000 0.323 18 A C -1.315 175.954 177.584 -0.525 0.000 1.125 18 A CA -0.629 51.219 52.037 -0.314 0.000 0.785 18 A CB 0.650 19.659 19.000 0.014 0.000 1.221 18 A HN 0.683 nan 8.150 nan 0.000 0.463 19 F N 0.783 120.750 119.950 0.027 0.000 2.522 19 F HA 0.706 5.234 4.527 0.001 0.000 0.324 19 F C 0.599 176.418 175.800 0.033 0.000 1.077 19 F CA -0.430 57.579 58.000 0.015 0.000 0.944 19 F CB 2.408 41.419 39.000 0.019 0.000 1.175 19 F HN 0.697 nan 8.300 nan 0.000 0.468 20 A N 1.994 124.936 122.820 0.204 0.000 2.342 20 A HA 0.719 5.039 4.320 0.001 0.000 0.323 20 A C -0.670 176.979 177.584 0.107 0.000 1.125 20 A CA -0.607 51.507 52.037 0.128 0.000 0.785 20 A CB 0.697 19.748 19.000 0.085 0.000 1.221 20 A HN 0.787 nan 8.150 nan 0.000 0.463 21 N N 1.119 119.867 118.700 0.079 0.000 2.673 21 N HA 0.260 5.001 4.740 0.001 0.000 0.265 21 N C -1.273 174.257 175.510 0.033 0.000 1.709 21 N CA 0.044 53.125 53.050 0.051 0.000 0.792 21 N CB 1.380 39.894 38.487 0.045 0.000 1.286 21 N HN 0.582 nan 8.380 nan 0.000 0.506 22 S N -0.749 114.969 115.700 0.030 0.000 2.565 22 S HA 0.302 4.773 4.470 0.001 0.000 0.269 22 S C 0.902 175.511 174.600 0.015 0.000 1.153 22 S CA -0.321 57.889 58.200 0.016 0.000 0.835 22 S CB 1.050 64.257 63.200 0.013 0.000 1.122 22 S HN 0.223 nan 8.310 nan 0.000 0.462 23 S N 1.523 117.228 115.700 0.008 0.000 2.461 23 S HA 0.238 4.709 4.470 0.001 0.000 0.228 23 S C 1.002 175.608 174.600 0.010 0.000 1.005 23 S CA 0.465 58.670 58.200 0.008 0.000 0.942 23 S CB -0.639 62.564 63.200 0.004 0.000 0.776 23 S HN 1.051 nan 8.310 nan 0.000 0.514 24 G N 0.760 109.566 108.800 0.009 0.000 2.425 24 G HA2 0.485 4.446 3.960 0.001 0.000 0.302 24 G HA3 0.485 4.446 3.960 0.001 0.000 0.302 24 G C -0.671 174.240 174.900 0.018 0.000 1.159 24 G CA -0.602 44.505 45.100 0.010 0.000 0.865 24 G HN 0.181 nan 8.290 nan 0.000 0.515 25 T N 2.584 117.149 114.554 0.019 0.000 2.817 25 T HA 0.144 4.494 4.350 0.001 0.000 0.295 25 T C 0.185 174.904 174.700 0.031 0.000 0.958 25 T CA 0.172 62.288 62.100 0.026 0.000 1.157 25 T CB 0.584 69.466 68.868 0.023 0.000 0.898 25 T HN 0.342 nan 8.240 nan 0.000 0.536 26 Q N 2.603 122.429 119.800 0.043 0.000 2.243 26 Q HA 0.356 4.696 4.340 0.001 0.000 0.252 26 Q C -0.187 175.850 176.000 0.062 0.000 0.909 26 Q CA -0.152 55.682 55.803 0.053 0.000 0.922 26 Q CB 1.532 30.311 28.738 0.069 0.000 1.215 26 Q HN 0.527 nan 8.270 nan 0.000 0.427 27 T N 1.884 116.469 114.554 0.053 0.000 2.809 27 T HA 0.440 4.791 4.350 0.001 0.000 0.296 27 T C -0.345 174.384 174.700 0.048 0.000 1.015 27 T CA -0.427 61.700 62.100 0.045 0.000 0.954 27 T CB 0.949 69.829 68.868 0.022 0.000 0.950 27 T HN 0.204 nan 8.240 nan 0.000 0.450 28 V N 4.661 124.610 119.914 0.059 0.000 2.384 28 V HA 0.460 4.580 4.120 0.001 0.000 0.287 28 V C -0.184 175.859 176.094 -0.085 0.000 1.020 28 V CA -0.933 61.399 62.300 0.054 0.000 0.850 28 V CB 1.481 33.422 31.823 0.197 0.000 0.987 28 V HN 0.785 nan 8.190 nan 0.000 0.436 29 N N 2.640 121.304 118.700 -0.060 0.000 2.342 29 N HA 0.660 5.400 4.740 0.001 0.000 0.293 29 N C -1.106 174.364 175.510 -0.067 0.000 1.026 29 N CA -0.417 52.566 53.050 -0.113 0.000 0.857 29 N CB 2.344 40.792 38.487 -0.065 0.000 1.256 29 N HN 0.442 nan 8.380 nan 0.000 0.484 30 V N 3.298 123.148 119.914 -0.106 0.000 2.357 30 V HA 0.431 4.552 4.120 0.001 0.000 0.284 30 V C -0.761 175.339 176.094 0.008 0.000 1.018 30 V CA -0.689 61.611 62.300 0.000 0.000 0.841 30 V CB 0.805 32.645 31.823 0.029 0.000 0.991 30 V HN 0.448 nan 8.190 nan 0.000 0.437 31 L N 5.904 127.148 121.223 0.034 0.000 2.307 31 L HA 0.645 4.986 4.340 0.001 0.000 0.284 31 L C -0.173 176.727 176.870 0.049 0.000 1.023 31 L CA -0.223 54.632 54.840 0.024 0.000 0.810 31 L CB 1.889 43.950 42.059 0.004 0.000 1.231 31 L HN 0.368 nan 8.230 nan 0.000 0.423 32 V N 2.160 122.104 119.914 0.049 0.000 2.409 32 V HA 0.485 4.605 4.120 0.001 0.000 0.291 32 V C 0.644 176.751 176.094 0.023 0.000 1.020 32 V CA -0.182 62.154 62.300 0.059 0.000 0.848 32 V CB 1.144 33.031 31.823 0.107 0.000 0.990 32 V HN 0.926 nan 8.190 nan 0.000 0.430 33 N N 2.578 121.281 118.700 0.005 0.000 2.740 33 N HA -0.171 4.569 4.740 0.001 0.000 0.248 33 N C 0.888 176.394 175.510 -0.006 0.000 1.062 33 N CA 1.730 54.777 53.050 -0.005 0.000 0.704 33 N CB -2.300 36.186 38.487 -0.001 0.000 0.968 33 N HN 2.382 nan 8.380 nan 0.000 0.547 34 N N -2.188 116.507 118.700 -0.008 0.000 2.741 34 N HA -0.166 4.574 4.740 0.001 0.000 0.251 34 N C -0.209 175.296 175.510 -0.008 0.000 1.112 34 N CA 1.857 54.901 53.050 -0.010 0.000 0.750 34 N CB -1.506 36.974 38.487 -0.013 0.000 1.119 34 N HN 1.287 nan 8.380 nan 0.000 0.561 35 E N -0.331 119.866 120.200 -0.005 0.000 2.256 35 E HA 0.382 4.733 4.350 0.001 0.000 0.268 35 E C -0.544 176.050 176.600 -0.010 0.000 0.877 35 E CA -0.477 55.919 56.400 -0.008 0.000 0.757 35 E CB 1.545 31.242 29.700 -0.006 0.000 1.183 35 E HN 0.399 nan 8.360 nan 0.000 0.418 36 T N 2.105 116.647 114.554 -0.021 0.000 2.792 36 T HA 0.164 4.514 4.350 0.001 0.000 0.286 36 T C 0.898 175.575 174.700 -0.038 0.000 0.970 36 T CA 0.474 62.552 62.100 -0.036 0.000 1.187 36 T CB 0.469 69.309 68.868 -0.047 0.000 0.915 36 T HN 0.535 nan 8.240 nan 0.000 0.529 37 A N 2.849 125.644 122.820 -0.042 0.000 2.229 37 A HA 0.737 5.058 4.320 0.001 0.000 0.211 37 A C 0.925 178.460 177.584 -0.081 0.000 1.193 37 A CA 0.365 52.379 52.037 -0.039 0.000 0.879 37 A CB 0.484 19.484 19.000 -0.001 0.000 0.911 37 A HN 0.986 nan 8.150 nan 0.000 0.492 38 A N -1.439 121.289 122.820 -0.153 0.000 2.594 38 A HA 0.640 4.961 4.320 0.001 0.000 0.296 38 A C -0.823 176.456 177.584 -0.508 0.000 1.061 38 A CA -0.207 51.654 52.037 -0.293 0.000 0.689 38 A CB 0.659 19.485 19.000 -0.289 0.000 1.280 38 A HN 0.194 nan 8.150 nan 0.000 0.406 39 T N 1.359 115.557 114.554 -0.594 0.000 2.952 39 T HA 0.707 5.058 4.350 0.001 0.000 0.305 39 T C -1.448 172.954 174.700 -0.496 0.000 1.064 39 T CA -0.134 61.647 62.100 -0.532 0.000 1.008 39 T CB 0.669 69.411 68.868 -0.210 0.000 1.078 39 T HN 0.458 nan 8.240 nan 0.000 0.459 40 F N 0.913 120.864 119.950 0.001 0.000 2.540 40 F HA 0.751 5.278 4.527 0.001 0.000 0.317 40 F C 0.346 176.146 175.800 0.000 0.000 1.104 40 F CA -1.082 56.914 58.000 -0.007 0.000 0.913 40 F CB 2.179 41.168 39.000 -0.018 0.000 1.170 40 F HN 0.388 nan 8.300 nan 0.000 0.450 41 S N 0.741 116.548 115.700 0.179 0.000 2.547 41 S HA 0.927 5.397 4.470 0.001 0.000 0.281 41 S C -0.339 174.310 174.600 0.082 0.000 1.118 41 S CA -0.859 57.402 58.200 0.102 0.000 0.947 41 S CB 2.078 65.315 63.200 0.061 0.000 1.053 41 S HN 1.138 nan 8.310 nan 0.000 0.482 42 G N 1.376 110.216 108.800 0.066 0.000 2.387 42 G HA2 0.514 4.474 3.960 0.001 0.000 0.294 42 G HA3 0.514 4.474 3.960 0.001 0.000 0.294 42 G C -2.440 172.486 174.900 0.044 0.000 1.509 42 G CA -0.471 44.658 45.100 0.048 0.000 0.806 42 G HN 0.463 nan 8.290 nan 0.000 0.546 43 Q N 0.076 119.897 119.800 0.035 0.000 2.337 43 Q HA 0.752 5.093 4.340 0.001 0.000 0.270 43 Q C -1.211 174.808 176.000 0.032 0.000 1.043 43 Q CA -0.677 55.145 55.803 0.032 0.000 0.794 43 Q CB 1.911 30.664 28.738 0.025 0.000 1.281 43 Q HN 1.065 nan 8.270 nan 0.000 0.446 44 S N 1.328 117.049 115.700 0.036 0.000 2.558 44 S HA 0.386 4.856 4.470 0.001 0.000 0.277 44 S C -0.203 174.419 174.600 0.036 0.000 1.143 44 S CA 0.199 58.420 58.200 0.036 0.000 0.865 44 S CB 0.946 64.173 63.200 0.046 0.000 1.102 44 S HN 0.674 nan 8.310 nan 0.000 0.454 45 T N 0.317 114.888 114.554 0.028 0.000 3.044 45 T HA 0.338 4.688 4.350 0.001 0.000 0.260 45 T C 0.156 174.869 174.700 0.023 0.000 1.019 45 T CA -0.223 61.891 62.100 0.023 0.000 0.921 45 T CB -0.276 68.601 68.868 0.015 0.000 1.053 45 T HN 0.447 nan 8.240 nan 0.000 0.533 46 N N 2.375 121.092 118.700 0.029 0.000 2.467 46 N HA 0.227 4.968 4.740 0.001 0.000 0.278 46 N C -0.084 175.450 175.510 0.040 0.000 1.306 46 N CA -0.213 52.853 53.050 0.025 0.000 0.905 46 N CB 0.313 38.812 38.487 0.020 0.000 1.236 46 N HN 0.311 nan 8.380 nan 0.000 0.509 47 N N 0.465 119.201 118.700 0.060 0.000 2.725 47 N HA -0.211 4.529 4.740 0.001 0.000 0.249 47 N C -0.411 175.222 175.510 0.205 0.000 1.103 47 N CA 0.653 53.769 53.050 0.111 0.000 0.707 47 N CB -0.952 37.536 38.487 0.002 0.000 1.043 47 N HN 0.489 nan 8.380 nan 0.000 0.553 48 A N -0.599 122.305 122.820 0.139 0.000 2.498 48 A HA 0.346 4.666 4.320 0.001 0.000 0.239 48 A C 0.650 178.300 177.584 0.110 0.000 1.068 48 A CA 0.046 52.147 52.037 0.108 0.000 0.766 48 A CB 0.583 19.615 19.000 0.053 0.000 1.003 48 A HN 0.288 nan 8.150 nan 0.000 0.497 49 V N 4.862 124.794 119.914 0.030 0.000 2.352 49 V HA 0.028 4.149 4.120 0.001 0.000 0.253 49 V C 1.336 177.308 176.094 -0.203 0.000 1.083 49 V CA 0.590 62.782 62.300 -0.181 0.000 0.993 49 V CB -0.323 31.379 31.823 -0.201 0.000 1.111 49 V HN 0.785 nan 8.190 nan 0.000 0.490 50 I N 1.540 121.987 120.570 -0.204 0.000 3.444 50 I HA 0.493 4.663 4.170 0.001 0.000 0.287 50 I C 0.816 176.737 176.117 -0.326 0.000 1.302 50 I CA 0.461 61.670 61.300 -0.152 0.000 1.368 50 I CB -0.145 37.840 38.000 -0.024 0.000 1.048 50 I HN 0.576 nan 8.210 nan 0.000 0.487 51 G N 0.089 108.495 108.800 -0.658 0.000 2.443 51 G HA2 0.402 4.363 3.960 0.001 0.000 0.303 51 G HA3 0.402 4.363 3.960 0.001 0.000 0.303 51 G C -1.204 172.975 174.900 -1.201 0.000 1.613 51 G CA -0.225 44.113 45.100 -1.270 0.000 0.879 51 G HN 0.061 nan 8.290 nan 0.000 0.632 52 T N 0.678 114.778 114.554 -0.757 0.000 3.483 52 T HA 0.659 5.009 4.350 0.001 0.000 0.329 52 T C -0.808 173.788 174.700 -0.172 0.000 1.014 52 T CA -0.309 61.550 62.100 -0.401 0.000 1.056 52 T CB 1.106 69.803 68.868 -0.284 0.000 1.090 52 T HN 0.727 nan 8.240 nan 0.000 0.460 53 Q N 1.910 121.683 119.800 -0.046 0.000 2.553 53 Q HA 0.723 5.063 4.340 0.001 0.000 0.293 53 Q C -1.396 174.556 176.000 -0.080 0.000 1.038 53 Q CA -1.192 54.605 55.803 -0.010 0.000 0.777 53 Q CB 2.841 31.632 28.738 0.088 0.000 1.487 53 Q HN 0.460 nan 8.270 nan 0.000 0.426 54 V N 2.147 121.987 119.914 -0.122 0.000 2.417 54 V HA 0.514 4.634 4.120 0.001 0.000 0.291 54 V C -0.541 175.370 176.094 -0.305 0.000 1.024 54 V CA -0.382 61.788 62.300 -0.216 0.000 0.861 54 V CB 1.091 32.835 31.823 -0.131 0.000 0.985 54 V HN 0.502 nan 8.190 nan 0.000 0.436 55 L N 3.589 124.440 121.223 -0.619 0.000 2.283 55 L HA 0.656 4.996 4.340 0.001 0.000 0.259 55 L C -0.299 176.269 176.870 -0.504 0.000 1.027 55 L CA -0.800 53.696 54.840 -0.572 0.000 0.828 55 L CB 2.209 43.878 42.059 -0.650 0.000 1.380 55 L HN 0.509 nan 8.230 nan 0.000 0.425 56 N N -0.268 118.344 118.700 -0.146 0.000 2.400 56 N HA 0.109 4.849 4.740 0.001 0.000 0.288 56 N C 0.615 176.256 175.510 0.217 0.000 1.024 56 N CA -0.136 52.935 53.050 0.036 0.000 0.894 56 N CB 1.998 40.488 38.487 0.006 0.000 1.173 56 N HN 0.673 nan 8.380 nan 0.000 0.487 57 S N 1.843 117.712 115.700 0.282 0.000 2.537 57 S HA 0.062 4.533 4.470 0.001 0.000 0.240 57 S C 1.148 175.772 174.600 0.040 0.000 0.981 57 S CA 0.498 58.781 58.200 0.138 0.000 0.948 57 S CB -0.825 62.313 63.200 -0.104 0.000 0.759 57 S HN 1.028 nan 8.310 nan 0.000 0.531 58 G N 1.151 109.976 108.800 0.040 0.000 2.796 58 G HA2 -0.264 3.696 3.960 0.001 0.000 0.226 58 G HA3 -0.264 3.696 3.960 0.001 0.000 0.226 58 G C 0.665 175.560 174.900 -0.008 0.000 1.381 58 G CA 0.362 45.470 45.100 0.013 0.000 0.867 58 G HN 1.190 nan 8.290 nan 0.000 0.552 59 S N -0.992 114.702 115.700 -0.009 0.000 2.399 59 S HA -0.103 4.367 4.470 0.001 0.000 0.231 59 S C 2.576 177.163 174.600 -0.021 0.000 1.022 59 S CA 2.392 60.584 58.200 -0.013 0.000 0.983 59 S CB -0.510 62.684 63.200 -0.010 0.000 0.803 59 S HN 2.214 nan 8.310 nan 0.000 0.480 60 S N 0.717 116.402 115.700 -0.024 0.000 2.425 60 S HA 0.385 4.855 4.470 0.001 0.000 0.225 60 S C 1.934 176.503 174.600 -0.052 0.000 1.024 60 S CA 0.713 58.894 58.200 -0.032 0.000 0.951 60 S CB -1.024 62.160 63.200 -0.028 0.000 0.796 60 S HN 1.506 nan 8.310 nan 0.000 0.498 61 G N 1.433 110.192 108.800 -0.068 0.000 2.184 61 G HA2 -0.332 3.629 3.960 0.001 0.000 0.264 61 G HA3 -0.332 3.629 3.960 0.001 0.000 0.264 61 G C 0.018 174.829 174.900 -0.148 0.000 0.975 61 G CA 0.479 45.504 45.100 -0.125 0.000 0.642 61 G HN 0.769 nan 8.290 nan 0.000 0.536 62 K N 0.619 120.964 120.400 -0.092 0.000 2.349 62 K HA 0.518 4.839 4.320 0.001 0.000 0.288 62 K C -0.325 176.226 176.600 -0.081 0.000 1.058 62 K CA -0.346 55.893 56.287 -0.080 0.000 0.953 62 K CB 0.730 33.199 32.500 -0.051 0.000 0.997 62 K HN 0.053 nan 8.250 nan 0.000 0.477 63 V N 4.907 124.769 119.914 -0.087 0.000 2.531 63 V HA 0.269 4.390 4.120 0.001 0.000 0.301 63 V C -0.710 175.399 176.094 0.025 0.000 1.034 63 V CA -0.784 61.485 62.300 -0.052 0.000 0.865 63 V CB 1.566 33.257 31.823 -0.221 0.000 0.995 63 V HN 0.830 nan 8.190 nan 0.000 0.424 64 Q N 3.176 122.996 119.800 0.034 0.000 2.356 64 Q HA 0.732 5.073 4.340 0.001 0.000 0.270 64 Q C -1.924 174.115 176.000 0.066 0.000 1.058 64 Q CA -0.507 55.302 55.803 0.011 0.000 0.802 64 Q CB 2.494 31.214 28.738 -0.029 0.000 1.303 64 Q HN 0.566 nan 8.270 nan 0.000 0.444 65 V N 3.920 123.885 119.914 0.084 0.000 2.435 65 V HA 0.412 4.533 4.120 0.001 0.000 0.290 65 V C -0.605 175.530 176.094 0.068 0.000 1.030 65 V CA -0.506 61.866 62.300 0.119 0.000 0.881 65 V CB 1.634 33.588 31.823 0.219 0.000 0.983 65 V HN 0.809 nan 8.190 nan 0.000 0.445 66 Q N 3.095 122.927 119.800 0.053 0.000 2.356 66 Q HA 0.754 5.095 4.340 0.001 0.000 0.270 66 Q C -1.575 174.453 176.000 0.046 0.000 1.058 66 Q CA -0.691 55.134 55.803 0.038 0.000 0.802 66 Q CB 3.089 31.835 28.738 0.014 0.000 1.303 66 Q HN 0.549 nan 8.270 nan 0.000 0.444 67 V N 1.456 121.401 119.914 0.052 0.000 2.656 67 V HA 0.695 4.815 4.120 0.001 0.000 0.307 67 V C -0.597 175.518 176.094 0.036 0.000 1.051 67 V CA -0.550 61.783 62.300 0.054 0.000 0.893 67 V CB 1.931 33.800 31.823 0.076 0.000 0.999 67 V HN 0.939 nan 8.190 nan 0.000 0.426 68 S N 2.672 118.390 115.700 0.029 0.000 2.588 68 S HA 0.838 5.309 4.470 0.001 0.000 0.275 68 S C -1.319 173.292 174.600 0.018 0.000 1.130 68 S CA -0.817 57.394 58.200 0.019 0.000 0.855 68 S CB 2.124 65.332 63.200 0.012 0.000 1.116 68 S HN 0.449 nan 8.310 nan 0.000 0.472 69 V N 2.191 122.112 119.914 0.012 0.000 2.349 69 V HA 0.482 4.602 4.120 0.001 0.000 0.284 69 V C -0.131 175.968 176.094 0.008 0.000 1.014 69 V CA -0.690 61.616 62.300 0.011 0.000 0.826 69 V CB 0.067 31.893 31.823 0.005 0.000 1.009 69 V HN 1.113 nan 8.190 nan 0.000 0.431 70 N N 4.248 122.954 118.700 0.009 0.000 2.714 70 N HA -0.231 4.509 4.740 0.001 0.000 0.253 70 N C 1.171 176.684 175.510 0.004 0.000 1.024 70 N CA 0.654 53.708 53.050 0.007 0.000 0.726 70 N CB -0.753 37.738 38.487 0.006 0.000 0.908 70 N HN 1.314 nan 8.380 nan 0.000 0.542 71 G N -1.494 107.308 108.800 0.004 0.000 2.284 71 G HA2 -0.391 3.569 3.960 0.001 0.000 0.247 71 G HA3 -0.391 3.569 3.960 0.001 0.000 0.247 71 G C 0.118 175.020 174.900 0.003 0.000 1.012 71 G CA 0.408 45.509 45.100 0.003 0.000 0.618 71 G HN 0.565 nan 8.290 nan 0.000 0.521 72 R N 1.462 121.964 120.500 0.003 0.000 2.202 72 R HA 0.586 4.926 4.340 0.001 0.000 0.334 72 R C -2.516 173.787 176.300 0.005 0.000 1.036 72 R CA -1.116 54.986 56.100 0.003 0.000 0.878 72 R CB 0.256 30.557 30.300 0.001 0.000 1.067 72 R HN 0.300 nan 8.270 nan 0.000 0.457 73 P HA 0.147 nan 4.420 nan 0.000 0.267 73 P C -0.751 176.557 177.300 0.013 0.000 1.205 73 P CA 0.311 63.418 63.100 0.012 0.000 0.765 73 P CB 0.823 32.530 31.700 0.012 0.000 0.828 74 S N 1.503 117.214 115.700 0.018 0.000 2.646 74 S HA 0.213 4.683 4.470 0.001 0.000 0.276 74 S C -0.161 174.464 174.600 0.042 0.000 1.222 74 S CA -0.442 57.764 58.200 0.011 0.000 1.014 74 S CB 0.469 63.671 63.200 0.004 0.000 0.991 74 S HN 0.457 nan 8.310 nan 0.000 0.533 75 D N 1.111 121.542 120.400 0.052 0.000 2.350 75 D HA 0.347 4.987 4.640 0.001 0.000 0.249 75 D C -0.765 175.688 176.300 0.255 0.000 1.119 75 D CA -0.010 54.078 54.000 0.147 0.000 0.886 75 D CB 0.358 41.281 40.800 0.205 0.000 1.195 75 D HN 0.274 nan 8.370 nan 0.000 0.437 76 L N 3.062 124.412 121.223 0.212 0.000 2.330 76 L HA 0.645 4.986 4.340 0.001 0.000 0.271 76 L C -0.410 176.545 176.870 0.142 0.000 1.013 76 L CA -1.318 53.646 54.840 0.208 0.000 0.816 76 L CB 1.739 43.868 42.059 0.117 0.000 1.287 76 L HN 0.285 nan 8.230 nan 0.000 0.435 77 V N -0.864 119.122 119.914 0.120 0.000 2.789 77 V HA 0.953 5.074 4.120 0.001 0.000 0.311 77 V C -0.428 175.716 176.094 0.082 0.000 1.073 77 V CA -0.386 61.911 62.300 -0.005 0.000 0.921 77 V CB 1.605 33.321 31.823 -0.178 0.000 1.009 77 V HN 0.916 nan 8.190 nan 0.000 0.426 78 S N 1.838 117.587 115.700 0.081 0.000 2.615 78 S HA 1.034 5.504 4.470 0.001 0.000 0.269 78 S C -0.581 174.134 174.600 0.191 0.000 1.161 78 S CA -0.279 58.038 58.200 0.194 0.000 0.817 78 S CB 1.527 64.884 63.200 0.263 0.000 1.131 78 S HN 2.712 nan 8.310 nan 0.000 0.467 79 A N 0.353 123.348 122.820 0.292 0.000 2.567 79 A HA 0.763 5.083 4.320 0.001 0.000 0.291 79 A C -1.789 175.934 177.584 0.232 0.000 1.048 79 A CA -0.638 51.536 52.037 0.228 0.000 0.661 79 A CB 1.388 20.454 19.000 0.110 0.000 1.288 79 A HN 0.979 nan 8.150 nan 0.000 0.424 80 Q N 0.435 120.342 119.800 0.179 0.000 2.353 80 Q HA 0.690 5.031 4.340 0.001 0.000 0.268 80 Q C -1.983 174.049 176.000 0.054 0.000 1.045 80 Q CA -0.657 55.203 55.803 0.094 0.000 0.811 80 Q CB 2.248 31.079 28.738 0.154 0.000 1.305 80 Q HN 1.190 nan 8.270 nan 0.000 0.447 81 V N 5.666 125.596 119.914 0.026 0.000 2.656 81 V HA 0.605 4.725 4.120 0.001 0.000 0.307 81 V C -1.301 174.800 176.094 0.012 0.000 1.051 81 V CA -0.613 61.702 62.300 0.024 0.000 0.893 81 V CB 1.891 33.721 31.823 0.012 0.000 0.999 81 V HN 0.801 nan 8.190 nan 0.000 0.426 82 I N 7.094 127.658 120.570 -0.010 0.000 2.418 82 I HA 0.451 4.622 4.170 0.001 0.000 0.287 82 I C -0.666 175.445 176.117 -0.010 0.000 1.008 82 I CA -0.518 60.753 61.300 -0.050 0.000 1.104 82 I CB 1.775 39.734 38.000 -0.068 0.000 1.264 82 I HN 0.356 nan 8.210 nan 0.000 0.438 83 L N 4.820 126.046 121.223 0.006 0.000 2.322 83 L HA 0.332 4.673 4.340 0.001 0.000 0.279 83 L C 1.172 178.036 176.870 -0.009 0.000 1.036 83 L CA -0.478 54.373 54.840 0.018 0.000 0.807 83 L CB 1.541 43.643 42.059 0.071 0.000 1.226 83 L HN 0.731 nan 8.230 nan 0.000 0.433 84 T N 2.120 116.671 114.554 -0.005 0.000 3.799 84 T HA -0.276 4.074 4.350 0.001 0.000 0.358 84 T C 0.965 175.656 174.700 -0.016 0.000 0.759 84 T CA 1.238 63.333 62.100 -0.009 0.000 1.869 84 T CB -1.266 67.598 68.868 -0.006 0.000 1.837 84 T HN 0.905 nan 8.240 nan 0.000 0.762 85 N N -1.411 117.277 118.700 -0.019 0.000 2.693 85 N HA -0.270 4.470 4.740 0.001 0.000 0.249 85 N C 0.445 175.936 175.510 -0.031 0.000 1.119 85 N CA 3.391 56.429 53.050 -0.020 0.000 0.717 85 N CB -1.228 37.255 38.487 -0.007 0.000 1.071 85 N HN 1.047 nan 8.380 nan 0.000 0.555 86 E N -1.519 118.646 120.200 -0.057 0.000 2.783 86 E HA 0.315 4.665 4.350 0.001 0.000 0.205 86 E C 0.150 176.655 176.600 -0.160 0.000 0.955 86 E CA 0.409 56.764 56.400 -0.075 0.000 1.594 86 E CB -0.066 29.607 29.700 -0.046 0.000 1.686 86 E HN 0.264 nan 8.360 nan 0.000 0.902 87 L N 2.910 124.027 121.223 -0.176 0.000 2.265 87 L HA 0.568 4.908 4.340 0.001 0.000 0.288 87 L C -1.227 175.366 176.870 -0.461 0.000 1.058 87 L CA -0.602 54.056 54.840 -0.303 0.000 0.809 87 L CB 0.955 42.911 42.059 -0.172 0.000 1.179 87 L HN 0.209 nan 8.230 nan 0.000 0.429 88 N N 4.926 123.110 118.700 -0.860 0.000 2.399 88 N HA 0.600 5.341 4.740 0.001 0.000 0.295 88 N C -1.570 173.260 175.510 -1.132 0.000 1.048 88 N CA -0.048 52.328 53.050 -1.124 0.000 0.886 88 N CB 1.170 38.314 38.487 -2.238 0.000 1.185 88 N HN 0.333 nan 8.380 nan 0.000 0.487 89 F N 0.741 120.378 119.950 -0.521 0.000 2.518 89 F HA 0.646 5.173 4.527 0.001 0.000 0.323 89 F C -0.072 175.560 175.800 -0.280 0.000 1.129 89 F CA -1.058 56.764 58.000 -0.297 0.000 0.920 89 F CB 1.684 40.584 39.000 -0.166 0.000 1.160 89 F HN 0.399 nan 8.300 nan 0.000 0.440 90 A N 5.449 128.204 122.820 -0.108 0.000 2.258 90 A HA 0.834 5.154 4.320 0.001 0.000 0.316 90 A C -1.028 176.401 177.584 -0.258 0.000 1.279 90 A CA -0.530 51.218 52.037 -0.480 0.000 0.876 90 A CB 0.416 18.804 19.000 -1.020 0.000 1.170 90 A HN 0.790 nan 8.150 nan 0.000 0.520 91 L N 2.835 124.011 121.223 -0.078 0.000 2.329 91 L HA 0.746 5.086 4.340 0.001 0.000 0.279 91 L C -0.746 176.272 176.870 0.248 0.000 1.014 91 L CA -0.931 53.972 54.840 0.105 0.000 0.814 91 L CB 1.873 43.986 42.059 0.091 0.000 1.257 91 L HN 0.393 nan 8.230 nan 0.000 0.424 92 V N 1.058 121.120 119.914 0.247 0.000 2.760 92 V HA 0.792 4.913 4.120 0.001 0.000 0.309 92 V C 0.084 176.310 176.094 0.220 0.000 1.077 92 V CA -0.504 61.959 62.300 0.272 0.000 0.910 92 V CB 1.996 34.007 31.823 0.313 0.000 1.008 92 V HN 0.890 nan 8.190 nan 0.000 0.424 93 G N 1.866 110.795 108.800 0.214 0.000 2.519 93 G HA2 0.805 4.766 3.960 0.001 0.000 0.307 93 G HA3 0.805 4.766 3.960 0.001 0.000 0.307 93 G C -0.765 174.308 174.900 0.289 0.000 1.266 93 G CA -0.358 44.883 45.100 0.235 0.000 0.970 93 G HN 1.019 nan 8.290 nan 0.000 0.481 94 S N -0.454 115.390 115.700 0.240 0.000 2.564 94 S HA 0.731 5.201 4.470 0.001 0.000 0.274 94 S C -1.356 173.191 174.600 -0.088 0.000 1.124 94 S CA -0.885 57.409 58.200 0.157 0.000 0.869 94 S CB 2.644 65.908 63.200 0.107 0.000 1.105 94 S HN 0.652 nan 8.310 nan 0.000 0.472 95 E N 0.553 120.566 120.200 -0.313 0.000 2.218 95 E HA 0.462 4.812 4.350 0.001 0.000 0.263 95 E C -0.730 175.721 176.600 -0.248 0.000 0.879 95 E CA -0.570 55.509 56.400 -0.535 0.000 0.762 95 E CB 1.494 30.403 29.700 -1.318 0.000 1.166 95 E HN 0.722 nan 8.360 nan 0.000 0.415 96 D N 2.192 122.495 120.400 -0.162 0.000 2.407 96 D HA 0.235 4.876 4.640 0.001 0.000 0.208 96 D C 0.838 177.092 176.300 -0.076 0.000 1.083 96 D CA 0.266 54.214 54.000 -0.086 0.000 0.844 96 D CB 0.596 41.368 40.800 -0.047 0.000 0.967 96 D HN 0.393 nan 8.370 nan 0.000 0.506 97 G N -0.859 107.881 108.800 -0.100 0.000 3.340 97 G HA2 0.510 4.470 3.960 0.001 0.000 0.176 97 G HA3 0.510 4.470 3.960 0.001 0.000 0.176 97 G C 0.474 175.335 174.900 -0.065 0.000 1.103 97 G CA 0.095 45.156 45.100 -0.067 0.000 0.779 97 G HN 0.143 nan 8.290 nan 0.000 0.673 98 T N -0.107 114.421 114.554 -0.044 0.000 3.252 98 T HA 0.443 4.794 4.350 0.001 0.000 0.286 98 T C 0.633 175.324 174.700 -0.015 0.000 1.013 98 T CA 0.912 62.997 62.100 -0.024 0.000 0.914 98 T CB -0.100 68.763 68.868 -0.010 0.000 1.131 98 T HN 0.375 nan 8.240 nan 0.000 0.529 99 D N -0.466 119.917 120.400 -0.029 0.000 2.462 99 D HA 0.084 4.725 4.640 0.001 0.000 0.221 99 D C 0.385 176.691 176.300 0.011 0.000 1.173 99 D CA -0.494 53.502 54.000 -0.007 0.000 0.831 99 D CB -0.236 40.558 40.800 -0.010 0.000 1.001 99 D HN 0.094 nan 8.370 nan 0.000 0.499 100 N N 0.044 118.749 118.700 0.008 0.000 2.693 100 N HA -0.265 4.476 4.740 0.001 0.000 0.255 100 N C 0.555 176.195 175.510 0.215 0.000 0.975 100 N CA 1.288 54.410 53.050 0.121 0.000 0.792 100 N CB -1.376 37.236 38.487 0.209 0.000 0.931 100 N HN 0.806 nan 8.380 nan 0.000 0.541 101 D N -1.358 119.098 120.400 0.092 0.000 2.346 101 D HA 0.047 4.688 4.640 0.001 0.000 0.206 101 D C 0.713 177.139 176.300 0.211 0.000 1.001 101 D CA 0.203 54.279 54.000 0.127 0.000 0.871 101 D CB -0.590 40.240 40.800 0.051 0.000 0.943 101 D HN 0.496 nan 8.370 nan 0.000 0.518 102 Y N -0.015 120.301 120.300 0.026 0.000 3.721 102 Y HA -0.275 4.276 4.550 0.001 0.000 0.218 102 Y C 1.547 177.473 175.900 0.044 0.000 1.188 102 Y CA 0.927 59.048 58.100 0.036 0.000 1.607 102 Y CB -2.127 36.355 38.460 0.036 0.000 1.496 102 Y HN 0.627 nan 8.280 nan 0.000 0.626 103 N N -1.772 116.980 118.700 0.087 0.000 2.187 103 N HA 0.010 4.750 4.740 0.001 0.000 0.212 103 N C 0.733 176.280 175.510 0.062 0.000 1.152 103 N CA 0.564 53.663 53.050 0.081 0.000 0.872 103 N CB 0.132 38.652 38.487 0.054 0.000 1.025 103 N HN 0.315 nan 8.380 nan 0.000 0.514 104 D N 1.403 121.819 120.400 0.028 0.000 2.133 104 D HA -0.077 4.563 4.640 0.001 0.000 0.195 104 D C 0.240 176.579 176.300 0.065 0.000 0.997 104 D CA 1.327 55.342 54.000 0.024 0.000 0.840 104 D CB 0.197 40.986 40.800 -0.018 0.000 0.947 104 D HN 0.510 nan 8.370 nan 0.000 0.452 105 A N 0.382 123.256 122.820 0.090 0.000 2.402 105 A HA 0.517 4.838 4.320 0.001 0.000 0.291 105 A C -0.905 176.780 177.584 0.169 0.000 1.051 105 A CA -0.563 51.552 52.037 0.130 0.000 0.716 105 A CB 1.947 21.016 19.000 0.116 0.000 1.223 105 A HN -0.081 nan 8.150 nan 0.000 0.425 106 V N 2.839 122.889 119.914 0.227 0.000 2.495 106 V HA 0.604 4.725 4.120 0.001 0.000 0.298 106 V C -0.440 175.849 176.094 0.325 0.000 1.031 106 V CA -0.508 61.954 62.300 0.270 0.000 0.871 106 V CB 1.666 33.654 31.823 0.274 0.000 0.988 106 V HN 0.696 nan 8.190 nan 0.000 0.432 107 V N 5.219 125.298 119.914 0.276 0.000 2.588 107 V HA 0.599 4.719 4.120 0.001 0.000 0.304 107 V C -0.513 175.732 176.094 0.253 0.000 1.042 107 V CA -0.628 61.822 62.300 0.250 0.000 0.877 107 V CB 2.180 34.149 31.823 0.243 0.000 0.996 107 V HN 0.583 nan 8.190 nan 0.000 0.425 108 V N 5.890 125.951 119.914 0.245 0.000 2.487 108 V HA 0.555 4.676 4.120 0.001 0.000 0.298 108 V C -0.430 175.793 176.094 0.216 0.000 1.028 108 V CA -0.393 62.053 62.300 0.245 0.000 0.860 108 V CB 1.937 33.956 31.823 0.327 0.000 0.991 108 V HN 0.698 nan 8.190 nan 0.000 0.427 109 I N 6.119 126.800 120.570 0.185 0.000 2.433 109 I HA 0.533 4.704 4.170 0.001 0.000 0.292 109 I C -0.604 175.637 176.117 0.207 0.000 1.001 109 I CA -0.414 61.029 61.300 0.237 0.000 1.119 109 I CB 1.895 39.997 38.000 0.170 0.000 1.289 109 I HN 0.776 nan 8.210 nan 0.000 0.438 110 N N 6.375 125.211 118.700 0.225 0.000 2.242 110 N HA 0.557 5.297 4.740 0.001 0.000 0.292 110 N C -1.708 173.929 175.510 0.211 0.000 1.125 110 N CA -0.680 52.352 53.050 -0.030 0.000 0.783 110 N CB 2.486 40.824 38.487 -0.249 0.000 1.558 110 N HN 0.742 nan 8.380 nan 0.000 0.472 111 W N -0.225 120.967 121.300 -0.181 0.000 3.153 111 W HA 0.640 5.300 4.660 0.001 0.000 0.316 111 W C -3.166 173.274 176.519 -0.131 0.000 1.255 111 W CA -1.429 55.865 57.345 -0.085 0.000 1.192 111 W CB 0.441 29.903 29.460 0.003 0.000 1.400 111 W HN 0.333 nan 8.180 nan 0.000 0.568 112 P HA 0.366 nan 4.420 nan 0.000 0.276 112 P C -0.766 176.594 177.300 0.100 0.000 1.261 112 P CA -0.017 63.208 63.100 0.208 0.000 0.800 112 P CB 1.880 33.667 31.700 0.145 0.000 1.066 113 L N -0.755 120.529 121.223 0.103 0.000 2.298 113 L HA 0.748 5.089 4.340 0.001 0.000 0.268 113 L C 0.944 177.835 176.870 0.035 0.000 1.010 113 L CA -0.516 54.357 54.840 0.055 0.000 0.812 113 L CB 1.087 43.179 42.059 0.054 0.000 1.331 113 L HN 0.775 nan 8.230 nan 0.000 0.450 114 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 45.108 45.100 0.014 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925