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 1w8f_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 -0.026 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 3.048 117.580 114.554 -0.036 0.000 2.934 2 T HA 0.410 4.761 4.350 0.002 0.000 0.306 2 T C -0.120 174.535 174.700 -0.074 0.000 1.042 2 T CA 0.414 62.482 62.100 -0.053 0.000 1.145 2 T CB 0.125 68.954 68.868 -0.064 0.000 0.982 2 T HN 0.527 nan 8.240 nan 0.000 0.544 3 Q N 0.596 120.347 119.800 -0.082 0.000 2.423 3 Q HA 0.529 4.870 4.340 0.002 0.000 0.278 3 Q C 0.886 176.788 176.000 -0.163 0.000 1.097 3 Q CA -0.466 55.276 55.803 -0.102 0.000 0.809 3 Q CB 2.050 30.771 28.738 -0.029 0.000 1.391 3 Q HN 0.987 nan 8.270 nan 0.000 0.428 4 G N 0.145 108.780 108.800 -0.275 0.000 2.148 4 G HA2 -0.227 3.734 3.960 0.002 0.000 0.254 4 G HA3 -0.227 3.734 3.960 0.002 0.000 0.254 4 G C -0.241 174.304 174.900 -0.592 0.000 0.981 4 G CA 0.315 45.224 45.100 -0.318 0.000 0.670 4 G HN 0.323 nan 8.290 nan 0.000 0.528 5 V N 0.479 119.908 119.914 -0.810 0.000 2.448 5 V HA 0.826 4.947 4.120 0.002 0.000 0.295 5 V C -0.384 175.215 176.094 -0.825 0.000 1.025 5 V CA -0.700 61.243 62.300 -0.595 0.000 0.859 5 V CB 1.312 32.968 31.823 -0.278 0.000 0.988 5 V HN 0.244 nan 8.190 nan 0.000 0.431 6 F N 1.066 120.997 119.950 -0.032 0.000 2.565 6 F HA 0.567 5.099 4.527 0.008 0.000 0.313 6 F C 0.387 176.132 175.800 -0.092 0.000 1.091 6 F CA -0.739 57.240 58.000 -0.035 0.000 0.915 6 F CB 2.237 41.221 39.000 -0.026 0.000 1.208 6 F HN 0.245 nan 8.300 nan 0.000 0.453 7 T N 4.271 118.895 114.554 0.116 0.000 2.753 7 T HA 0.584 4.935 4.350 0.002 0.000 0.297 7 T C -0.361 174.302 174.700 -0.061 0.000 0.981 7 T CA -0.343 61.760 62.100 0.004 0.000 0.956 7 T CB 0.343 69.224 68.868 0.022 0.000 0.936 7 T HN 0.161 nan 8.240 nan 0.000 0.463 8 L N 5.542 126.613 121.223 -0.254 0.000 2.387 8 L HA 0.541 4.882 4.340 0.002 0.000 0.266 8 L C -1.823 174.887 176.870 -0.267 0.000 1.059 8 L CA -2.290 52.251 54.840 -0.499 0.000 0.801 8 L CB 0.170 41.679 42.059 -0.917 0.000 1.223 8 L HN 0.367 nan 8.230 nan 0.000 0.456 9 P HA 0.100 nan 4.420 nan 0.000 0.267 9 P C -0.986 176.242 177.300 -0.119 0.000 1.200 9 P CA -0.397 62.643 63.100 -0.100 0.000 0.772 9 P CB 0.401 32.086 31.700 -0.024 0.000 0.855 10 A N 2.957 125.740 122.820 -0.061 0.000 2.466 10 A HA 0.101 4.422 4.320 0.002 0.000 0.238 10 A C 0.856 178.420 177.584 -0.032 0.000 1.074 10 A CA -0.142 51.867 52.037 -0.046 0.000 0.774 10 A CB -0.739 18.246 19.000 -0.025 0.000 1.015 10 A HN 0.713 nan 8.150 nan 0.000 0.498 11 N N -0.250 118.438 118.700 -0.019 0.000 2.727 11 N HA -0.131 4.610 4.740 0.002 0.000 0.249 11 N C -0.539 174.972 175.510 0.001 0.000 1.048 11 N CA 1.676 54.724 53.050 -0.004 0.000 0.714 11 N CB -1.454 37.031 38.487 -0.002 0.000 0.959 11 N HN 0.699 nan 8.380 nan 0.000 0.544 12 T N 0.641 115.195 114.554 -0.000 0.000 2.824 12 T HA 0.356 4.707 4.350 0.002 0.000 0.282 12 T C 0.637 175.381 174.700 0.074 0.000 0.993 12 T CA -0.688 61.420 62.100 0.013 0.000 0.967 12 T CB 1.914 70.750 68.868 -0.054 0.000 0.960 12 T HN 0.040 nan 8.240 nan 0.000 0.441 13 R N 2.166 122.705 120.500 0.065 0.000 2.543 13 R HA 0.548 4.890 4.340 0.002 0.000 0.277 13 R C -0.522 175.878 176.300 0.165 0.000 1.074 13 R CA -0.203 55.924 56.100 0.045 0.000 1.076 13 R CB 0.372 30.672 30.300 -0.000 0.000 0.993 13 R HN 0.661 nan 8.270 nan 0.000 0.459 14 F N -1.922 118.029 119.950 0.002 0.000 2.613 14 F HA 0.659 5.184 4.527 -0.003 0.000 0.310 14 F C -0.232 175.605 175.800 0.062 0.000 1.085 14 F CA -1.338 56.696 58.000 0.057 0.000 0.945 14 F CB 1.163 40.162 39.000 -0.002 0.000 1.298 14 F HN 0.485 nan 8.300 nan 0.000 0.455 15 G N 0.819 109.757 108.800 0.230 0.000 2.389 15 G HA2 0.561 4.522 3.960 0.002 0.000 0.317 15 G HA3 0.561 4.522 3.960 0.002 0.000 0.317 15 G C -1.854 173.209 174.900 0.271 0.000 1.137 15 G CA -0.989 44.187 45.100 0.127 0.000 0.870 15 G HN 1.002 nan 8.290 nan 0.000 0.496 16 V N 1.292 121.320 119.914 0.190 0.000 2.686 16 V HA 0.817 4.938 4.120 0.002 0.000 0.306 16 V C -0.634 175.548 176.094 0.146 0.000 1.065 16 V CA -0.375 62.086 62.300 0.267 0.000 0.894 16 V CB 2.296 34.351 31.823 0.387 0.000 1.004 16 V HN 0.857 nan 8.190 nan 0.000 0.424 17 T N 5.779 120.378 114.554 0.075 0.000 2.921 17 T HA 0.821 5.172 4.350 0.002 0.000 0.297 17 T C -0.615 173.947 174.700 -0.230 0.000 1.013 17 T CA -0.062 61.923 62.100 -0.192 0.000 0.990 17 T CB 1.615 70.364 68.868 -0.198 0.000 1.023 17 T HN 1.163 nan 8.240 nan 0.000 0.447 18 A N 2.777 125.321 122.820 -0.459 0.000 2.365 18 A HA 0.932 5.253 4.320 0.002 0.000 0.318 18 A C -1.346 175.940 177.584 -0.497 0.000 1.091 18 A CA -0.685 51.198 52.037 -0.256 0.000 0.763 18 A CB 0.778 19.786 19.000 0.014 0.000 1.248 18 A HN 0.699 nan 8.150 nan 0.000 0.442 19 F N 0.645 120.605 119.950 0.015 0.000 2.546 19 F HA 0.737 5.262 4.527 -0.003 0.000 0.320 19 F C 0.562 176.377 175.800 0.025 0.000 1.076 19 F CA -0.482 57.523 58.000 0.008 0.000 0.928 19 F CB 2.474 41.481 39.000 0.013 0.000 1.189 19 F HN 0.720 nan 8.300 nan 0.000 0.465 20 A N 1.767 124.707 122.820 0.200 0.000 2.365 20 A HA 0.746 5.067 4.320 0.002 0.000 0.318 20 A C -0.934 176.709 177.584 0.098 0.000 1.091 20 A CA -0.679 51.431 52.037 0.122 0.000 0.763 20 A CB 0.991 20.038 19.000 0.079 0.000 1.248 20 A HN 0.793 nan 8.150 nan 0.000 0.442 21 N N 1.074 119.815 118.700 0.069 0.000 2.716 21 N HA 0.338 5.079 4.740 0.002 0.000 0.245 21 N C -1.368 174.156 175.510 0.024 0.000 1.495 21 N CA 0.025 53.100 53.050 0.042 0.000 0.759 21 N CB 1.450 39.957 38.487 0.034 0.000 1.261 21 N HN 0.634 nan 8.380 nan 0.000 0.515 22 S N -0.603 115.110 115.700 0.022 0.000 2.578 22 S HA 0.206 4.677 4.470 0.002 0.000 0.272 22 S C 0.809 175.416 174.600 0.011 0.000 1.145 22 S CA -0.323 57.883 58.200 0.010 0.000 0.835 22 S CB 0.852 64.056 63.200 0.007 0.000 1.104 22 S HN 0.261 nan 8.310 nan 0.000 0.458 23 S N 1.662 117.365 115.700 0.006 0.000 2.481 23 S HA 0.210 4.681 4.470 0.002 0.000 0.231 23 S C 1.022 175.626 174.600 0.008 0.000 0.996 23 S CA 0.513 58.717 58.200 0.007 0.000 0.942 23 S CB -0.698 62.504 63.200 0.003 0.000 0.768 23 S HN 1.142 nan 8.310 nan 0.000 0.520 24 G N 0.882 109.686 108.800 0.007 0.000 2.420 24 G HA2 0.468 4.430 3.960 0.002 0.000 0.284 24 G HA3 0.468 4.430 3.960 0.002 0.000 0.284 24 G C -0.579 174.331 174.900 0.016 0.000 1.177 24 G CA -0.563 44.542 45.100 0.009 0.000 0.841 24 G HN 0.206 nan 8.290 nan 0.000 0.527 25 T N 2.940 117.504 114.554 0.018 0.000 2.799 25 T HA 0.154 4.505 4.350 0.002 0.000 0.296 25 T C 0.237 174.955 174.700 0.030 0.000 0.947 25 T CA 0.050 62.165 62.100 0.024 0.000 1.141 25 T CB 0.694 69.575 68.868 0.022 0.000 0.891 25 T HN 0.385 nan 8.240 nan 0.000 0.533 26 Q N 2.592 122.417 119.800 0.041 0.000 2.243 26 Q HA 0.355 4.696 4.340 0.002 0.000 0.252 26 Q C -0.187 175.849 176.000 0.061 0.000 0.909 26 Q CA -0.165 55.669 55.803 0.052 0.000 0.922 26 Q CB 1.346 30.124 28.738 0.067 0.000 1.215 26 Q HN 0.545 nan 8.270 nan 0.000 0.427 27 T N 1.589 116.176 114.554 0.056 0.000 2.791 27 T HA 0.451 4.803 4.350 0.002 0.000 0.288 27 T C -0.261 174.476 174.700 0.062 0.000 0.999 27 T CA -0.490 61.643 62.100 0.054 0.000 0.952 27 T CB 1.060 69.946 68.868 0.030 0.000 0.938 27 T HN 0.216 nan 8.240 nan 0.000 0.444 28 V N 4.866 124.829 119.914 0.082 0.000 2.384 28 V HA 0.467 4.588 4.120 0.002 0.000 0.287 28 V C -0.330 175.746 176.094 -0.031 0.000 1.020 28 V CA -0.977 61.374 62.300 0.084 0.000 0.850 28 V CB 1.417 33.370 31.823 0.216 0.000 0.987 28 V HN 0.752 nan 8.190 nan 0.000 0.436 29 N N 3.223 121.907 118.700 -0.028 0.000 2.372 29 N HA 0.573 5.314 4.740 0.002 0.000 0.291 29 N C -0.918 174.569 175.510 -0.038 0.000 1.024 29 N CA -0.330 52.674 53.050 -0.078 0.000 0.873 29 N CB 2.435 40.895 38.487 -0.045 0.000 1.206 29 N HN 0.378 nan 8.380 nan 0.000 0.486 30 V N 3.083 122.953 119.914 -0.073 0.000 2.357 30 V HA 0.416 4.537 4.120 0.002 0.000 0.284 30 V C -0.299 175.809 176.094 0.024 0.000 1.018 30 V CA -0.756 61.557 62.300 0.021 0.000 0.841 30 V CB 1.106 32.967 31.823 0.062 0.000 0.991 30 V HN 0.388 nan 8.190 nan 0.000 0.437 31 L N 5.752 127.003 121.223 0.047 0.000 2.309 31 L HA 0.659 5.000 4.340 0.002 0.000 0.282 31 L C -0.140 176.767 176.870 0.061 0.000 1.036 31 L CA -0.176 54.684 54.840 0.033 0.000 0.806 31 L CB 1.879 43.947 42.059 0.015 0.000 1.220 31 L HN 0.392 nan 8.230 nan 0.000 0.429 32 V N 3.008 122.955 119.914 0.055 0.000 2.487 32 V HA 0.391 4.512 4.120 0.002 0.000 0.298 32 V C 0.254 176.363 176.094 0.025 0.000 1.028 32 V CA -0.821 61.515 62.300 0.061 0.000 0.860 32 V CB 1.466 33.353 31.823 0.106 0.000 0.991 32 V HN 0.830 nan 8.190 nan 0.000 0.427 33 N N 4.763 123.469 118.700 0.010 0.000 2.725 33 N HA -0.219 4.522 4.740 0.002 0.000 0.251 33 N C 0.683 176.191 175.510 -0.002 0.000 1.031 33 N CA 1.148 54.198 53.050 -0.001 0.000 0.720 33 N CB -0.885 37.602 38.487 0.000 0.000 0.930 33 N HN 0.922 nan 8.380 nan 0.000 0.543 34 N N -2.006 116.693 118.700 -0.003 0.000 2.828 34 N HA -0.213 4.529 4.740 0.002 0.000 0.248 34 N C -1.001 174.507 175.510 -0.005 0.000 1.044 34 N CA 1.603 54.650 53.050 -0.005 0.000 0.851 34 N CB -0.936 37.545 38.487 -0.009 0.000 1.136 34 N HN 0.758 nan 8.380 nan 0.000 0.572 35 E N -0.008 120.190 120.200 -0.002 0.000 2.266 35 E HA 0.313 4.664 4.350 0.002 0.000 0.268 35 E C -0.545 176.050 176.600 -0.009 0.000 0.879 35 E CA -0.593 55.803 56.400 -0.007 0.000 0.762 35 E CB 1.298 30.994 29.700 -0.008 0.000 1.199 35 E HN -0.073 nan 8.360 nan 0.000 0.422 36 T N 1.662 116.205 114.554 -0.019 0.000 2.829 36 T HA 0.131 4.482 4.350 0.002 0.000 0.293 36 T C 0.701 175.377 174.700 -0.040 0.000 0.970 36 T CA 0.202 62.282 62.100 -0.034 0.000 1.168 36 T CB 0.739 69.579 68.868 -0.048 0.000 0.911 36 T HN 0.614 nan 8.240 nan 0.000 0.535 37 A N 2.664 125.457 122.820 -0.044 0.000 2.167 37 A HA 0.721 5.042 4.320 0.002 0.000 0.208 37 A C 0.986 178.510 177.584 -0.100 0.000 1.198 37 A CA 0.306 52.313 52.037 -0.050 0.000 0.863 37 A CB 0.463 19.454 19.000 -0.015 0.000 0.904 37 A HN 0.949 nan 8.150 nan 0.000 0.484 38 A N -1.342 121.379 122.820 -0.165 0.000 2.549 38 A HA 0.668 4.989 4.320 0.002 0.000 0.297 38 A C -0.627 176.665 177.584 -0.488 0.000 1.061 38 A CA 0.024 51.865 52.037 -0.327 0.000 0.690 38 A CB 1.124 19.889 19.000 -0.392 0.000 1.287 38 A HN 0.329 nan 8.150 nan 0.000 0.402 39 T N 1.151 115.367 114.554 -0.563 0.000 2.916 39 T HA 0.730 5.081 4.350 0.002 0.000 0.298 39 T C -1.823 172.602 174.700 -0.458 0.000 1.031 39 T CA -0.236 61.574 62.100 -0.484 0.000 0.993 39 T CB 0.235 68.985 68.868 -0.197 0.000 1.045 39 T HN 0.536 nan 8.240 nan 0.000 0.454 40 F N 1.825 121.777 119.950 0.004 0.000 2.565 40 F HA 0.770 5.301 4.527 0.007 0.000 0.313 40 F C 0.318 176.119 175.800 0.001 0.000 1.091 40 F CA -0.954 57.043 58.000 -0.005 0.000 0.915 40 F CB 2.406 41.397 39.000 -0.014 0.000 1.208 40 F HN 0.414 nan 8.300 nan 0.000 0.453 41 S N 0.365 116.173 115.700 0.181 0.000 2.549 41 S HA 0.950 5.421 4.470 0.002 0.000 0.280 41 S C -0.393 174.254 174.600 0.078 0.000 1.109 41 S CA -0.813 57.450 58.200 0.104 0.000 0.905 41 S CB 2.281 65.519 63.200 0.064 0.000 1.081 41 S HN 1.166 nan 8.310 nan 0.000 0.477 42 G N 1.061 109.896 108.800 0.060 0.000 2.338 42 G HA2 0.468 4.429 3.960 0.002 0.000 0.295 42 G HA3 0.468 4.429 3.960 0.002 0.000 0.295 42 G C -2.467 172.455 174.900 0.037 0.000 1.461 42 G CA -0.518 44.606 45.100 0.041 0.000 0.817 42 G HN 0.502 nan 8.290 nan 0.000 0.556 43 Q N 0.143 119.961 119.800 0.029 0.000 2.330 43 Q HA 0.717 5.058 4.340 0.002 0.000 0.269 43 Q C -1.278 174.738 176.000 0.027 0.000 1.022 43 Q CA -0.621 55.199 55.803 0.028 0.000 0.796 43 Q CB 1.888 30.639 28.738 0.022 0.000 1.271 43 Q HN 0.845 nan 8.270 nan 0.000 0.450 44 S N 1.297 117.016 115.700 0.032 0.000 2.537 44 S HA 0.485 4.956 4.470 0.002 0.000 0.270 44 S C -0.243 174.377 174.600 0.033 0.000 1.142 44 S CA -0.069 58.151 58.200 0.033 0.000 0.870 44 S CB 1.361 64.588 63.200 0.044 0.000 1.112 44 S HN 0.652 nan 8.310 nan 0.000 0.466 45 T N 0.387 114.957 114.554 0.026 0.000 3.174 45 T HA 0.367 4.718 4.350 0.002 0.000 0.269 45 T C 0.156 174.870 174.700 0.023 0.000 1.017 45 T CA -0.252 61.861 62.100 0.022 0.000 0.899 45 T CB -0.372 68.505 68.868 0.015 0.000 1.077 45 T HN 0.367 nan 8.240 nan 0.000 0.552 46 N N 1.670 120.388 118.700 0.031 0.000 2.588 46 N HA 0.227 4.968 4.740 0.002 0.000 0.298 46 N C -0.123 175.416 175.510 0.049 0.000 1.718 46 N CA -0.286 52.782 53.050 0.029 0.000 0.888 46 N CB -0.359 38.142 38.487 0.023 0.000 1.389 46 N HN 0.228 nan 8.380 nan 0.000 0.491 47 N N -0.420 118.322 118.700 0.070 0.000 2.747 47 N HA -0.195 4.546 4.740 0.002 0.000 0.249 47 N C -0.571 175.061 175.510 0.203 0.000 1.107 47 N CA 0.801 53.928 53.050 0.129 0.000 0.707 47 N CB -1.168 37.350 38.487 0.052 0.000 1.054 47 N HN 0.485 nan 8.380 nan 0.000 0.555 48 A N -0.565 122.331 122.820 0.126 0.000 2.561 48 A HA 0.290 4.611 4.320 0.002 0.000 0.234 48 A C 0.717 178.339 177.584 0.064 0.000 1.055 48 A CA 0.238 52.325 52.037 0.084 0.000 0.756 48 A CB 0.489 19.509 19.000 0.034 0.000 0.986 48 A HN 0.326 nan 8.150 nan 0.000 0.505 49 V N 5.109 124.998 119.914 -0.042 0.000 2.326 49 V HA 0.014 4.135 4.120 0.002 0.000 0.249 49 V C 1.463 177.404 176.094 -0.255 0.000 1.114 49 V CA 0.738 62.868 62.300 -0.282 0.000 1.028 49 V CB -0.571 31.064 31.823 -0.313 0.000 1.170 49 V HN 0.806 nan 8.190 nan 0.000 0.494 50 I N 1.542 121.969 120.570 -0.239 0.000 3.001 50 I HA 0.390 4.561 4.170 0.002 0.000 0.268 50 I C 0.876 176.801 176.117 -0.320 0.000 1.267 50 I CA 0.826 62.024 61.300 -0.170 0.000 1.472 50 I CB -0.080 37.895 38.000 -0.043 0.000 1.089 50 I HN 0.566 nan 8.210 nan 0.000 0.468 51 G N -0.371 108.013 108.800 -0.692 0.000 2.442 51 G HA2 0.450 4.411 3.960 0.002 0.000 0.296 51 G HA3 0.450 4.411 3.960 0.002 0.000 0.296 51 G C -1.454 172.707 174.900 -1.232 0.000 1.564 51 G CA -0.161 44.260 45.100 -1.132 0.000 0.828 51 G HN 0.044 nan 8.290 nan 0.000 0.571 52 T N -0.763 113.345 114.554 -0.743 0.000 2.916 52 T HA 0.719 5.070 4.350 0.002 0.000 0.305 52 T C -1.246 173.398 174.700 -0.094 0.000 1.119 52 T CA -0.354 61.516 62.100 -0.384 0.000 1.008 52 T CB 2.137 70.855 68.868 -0.250 0.000 1.129 52 T HN 0.931 nan 8.240 nan 0.000 0.480 53 Q N 1.907 121.738 119.800 0.051 0.000 2.482 53 Q HA 0.668 5.009 4.340 0.002 0.000 0.286 53 Q C -2.053 173.931 176.000 -0.027 0.000 1.007 53 Q CA -0.610 55.238 55.803 0.074 0.000 0.801 53 Q CB 2.096 30.956 28.738 0.202 0.000 1.455 53 Q HN 0.532 nan 8.270 nan 0.000 0.398 54 V N 3.734 123.595 119.914 -0.088 0.000 2.398 54 V HA 0.605 4.726 4.120 0.002 0.000 0.286 54 V C -0.354 175.569 176.094 -0.286 0.000 1.026 54 V CA -0.445 61.744 62.300 -0.184 0.000 0.868 54 V CB 1.078 32.834 31.823 -0.112 0.000 0.982 54 V HN 0.711 nan 8.190 nan 0.000 0.443 55 L N 3.549 124.416 121.223 -0.594 0.000 2.309 55 L HA 0.641 4.982 4.340 0.002 0.000 0.261 55 L C -0.266 176.263 176.870 -0.570 0.000 1.021 55 L CA -0.766 53.703 54.840 -0.619 0.000 0.823 55 L CB 2.240 43.794 42.059 -0.842 0.000 1.366 55 L HN 0.514 nan 8.230 nan 0.000 0.423 56 N N -0.248 118.312 118.700 -0.233 0.000 2.400 56 N HA 0.117 4.858 4.740 0.002 0.000 0.288 56 N C 0.630 176.230 175.510 0.151 0.000 1.024 56 N CA -0.065 52.968 53.050 -0.028 0.000 0.894 56 N CB 2.028 40.500 38.487 -0.026 0.000 1.173 56 N HN 0.691 nan 8.380 nan 0.000 0.487 57 S N 1.990 117.836 115.700 0.243 0.000 2.474 57 S HA 0.071 4.542 4.470 0.002 0.000 0.235 57 S C 1.202 175.834 174.600 0.052 0.000 0.997 57 S CA 0.626 58.924 58.200 0.164 0.000 0.949 57 S CB -0.662 62.513 63.200 -0.042 0.000 0.766 57 S HN 0.997 nan 8.310 nan 0.000 0.517 58 G N 1.351 110.172 108.800 0.035 0.000 2.697 58 G HA2 -0.318 3.643 3.960 0.002 0.000 0.240 58 G HA3 -0.318 3.643 3.960 0.002 0.000 0.240 58 G C 0.760 175.659 174.900 -0.003 0.000 1.346 58 G CA 0.752 45.859 45.100 0.013 0.000 0.887 58 G HN 1.292 nan 8.290 nan 0.000 0.569 59 S N -0.953 114.745 115.700 -0.004 0.000 2.447 59 S HA -0.017 4.454 4.470 0.002 0.000 0.233 59 S C 2.407 176.998 174.600 -0.014 0.000 1.006 59 S CA 2.214 60.409 58.200 -0.008 0.000 0.957 59 S CB -0.316 62.881 63.200 -0.006 0.000 0.773 59 S HN 2.208 nan 8.310 nan 0.000 0.507 60 S N 0.236 115.927 115.700 -0.016 0.000 2.492 60 S HA 0.422 4.893 4.470 0.002 0.000 0.218 60 S C 1.789 176.366 174.600 -0.038 0.000 1.016 60 S CA 0.631 58.818 58.200 -0.021 0.000 0.916 60 S CB -0.755 62.434 63.200 -0.017 0.000 0.791 60 S HN 1.461 nan 8.310 nan 0.000 0.513 61 G N 1.622 110.390 108.800 -0.054 0.000 2.166 61 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 61 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 61 G C -0.085 174.747 174.900 -0.114 0.000 0.986 61 G CA 0.554 45.593 45.100 -0.102 0.000 0.683 61 G HN 0.605 nan 8.290 nan 0.000 0.527 62 K N 0.440 120.799 120.400 -0.068 0.000 2.292 62 K HA 0.477 4.798 4.320 0.002 0.000 0.290 62 K C -0.132 176.436 176.600 -0.053 0.000 1.083 62 K CA -0.321 55.934 56.287 -0.053 0.000 0.918 62 K CB 1.604 34.085 32.500 -0.032 0.000 1.089 62 K HN 0.082 nan 8.250 nan 0.000 0.473 63 V N 3.426 123.300 119.914 -0.066 0.000 2.540 63 V HA 0.290 4.411 4.120 0.002 0.000 0.302 63 V C -0.450 175.664 176.094 0.033 0.000 1.035 63 V CA -0.841 61.437 62.300 -0.037 0.000 0.873 63 V CB 1.626 33.323 31.823 -0.210 0.000 0.992 63 V HN 0.697 nan 8.190 nan 0.000 0.428 64 Q N 3.041 122.868 119.800 0.046 0.000 2.347 64 Q HA 0.719 5.060 4.340 0.002 0.000 0.271 64 Q C -1.945 174.103 176.000 0.079 0.000 1.064 64 Q CA -0.509 55.309 55.803 0.026 0.000 0.800 64 Q CB 2.542 31.270 28.738 -0.017 0.000 1.304 64 Q HN 0.565 nan 8.270 nan 0.000 0.438 65 V N 3.735 123.709 119.914 0.100 0.000 2.435 65 V HA 0.417 4.538 4.120 0.002 0.000 0.290 65 V C -0.565 175.574 176.094 0.075 0.000 1.030 65 V CA -0.489 61.887 62.300 0.126 0.000 0.881 65 V CB 1.606 33.559 31.823 0.217 0.000 0.983 65 V HN 0.812 nan 8.190 nan 0.000 0.445 66 Q N 2.864 122.701 119.800 0.062 0.000 2.375 66 Q HA 0.771 5.112 4.340 0.002 0.000 0.271 66 Q C -1.569 174.465 176.000 0.056 0.000 1.074 66 Q CA -0.717 55.114 55.803 0.046 0.000 0.808 66 Q CB 3.059 31.810 28.738 0.023 0.000 1.327 66 Q HN 0.556 nan 8.270 nan 0.000 0.441 67 V N 1.442 121.389 119.914 0.056 0.000 2.709 67 V HA 0.688 4.809 4.120 0.002 0.000 0.308 67 V C -0.641 175.476 176.094 0.039 0.000 1.062 67 V CA -0.551 61.785 62.300 0.059 0.000 0.901 67 V CB 1.853 33.721 31.823 0.076 0.000 1.003 67 V HN 0.938 nan 8.190 nan 0.000 0.425 68 S N 2.851 118.571 115.700 0.033 0.000 2.618 68 S HA 0.861 5.332 4.470 0.002 0.000 0.277 68 S C -1.288 173.325 174.600 0.021 0.000 1.138 68 S CA -0.843 57.370 58.200 0.022 0.000 0.844 68 S CB 2.169 65.379 63.200 0.016 0.000 1.127 68 S HN 0.456 nan 8.310 nan 0.000 0.474 69 V N 1.983 121.905 119.914 0.014 0.000 2.409 69 V HA 0.469 4.590 4.120 0.002 0.000 0.290 69 V C -0.100 175.999 176.094 0.009 0.000 1.017 69 V CA -0.753 61.554 62.300 0.012 0.000 0.841 69 V CB 0.258 32.085 31.823 0.007 0.000 1.003 69 V HN 1.101 nan 8.190 nan 0.000 0.426 70 N N 4.132 122.839 118.700 0.010 0.000 2.707 70 N HA -0.245 4.496 4.740 0.002 0.000 0.253 70 N C 1.195 176.709 175.510 0.006 0.000 0.998 70 N CA 0.937 53.992 53.050 0.008 0.000 0.751 70 N CB -0.667 37.824 38.487 0.006 0.000 0.920 70 N HN 1.374 nan 8.380 nan 0.000 0.539 71 G N -0.951 107.854 108.800 0.007 0.000 2.199 71 G HA2 -0.376 3.585 3.960 0.002 0.000 0.254 71 G HA3 -0.376 3.585 3.960 0.002 0.000 0.254 71 G C 0.115 175.018 174.900 0.005 0.000 0.982 71 G CA 0.348 45.451 45.100 0.005 0.000 0.632 71 G HN 0.483 nan 8.290 nan 0.000 0.529 72 R N 1.346 121.849 120.500 0.005 0.000 2.216 72 R HA 0.410 4.751 4.340 0.002 0.000 0.332 72 R C -2.551 173.753 176.300 0.007 0.000 1.056 72 R CA -1.675 54.428 56.100 0.005 0.000 0.901 72 R CB 0.770 31.071 30.300 0.002 0.000 1.039 72 R HN 0.137 nan 8.270 nan 0.000 0.456 73 P HA -0.006 nan 4.420 nan 0.000 0.268 73 P C -0.634 176.673 177.300 0.013 0.000 1.204 73 P CA 0.312 63.420 63.100 0.013 0.000 0.768 73 P CB 0.834 32.542 31.700 0.014 0.000 0.842 74 S N 1.372 117.082 115.700 0.017 0.000 2.610 74 S HA 0.176 4.647 4.470 0.002 0.000 0.273 74 S C -0.086 174.535 174.600 0.035 0.000 1.274 74 S CA -0.390 57.816 58.200 0.010 0.000 1.023 74 S CB 0.334 63.537 63.200 0.006 0.000 0.962 74 S HN 0.462 nan 8.310 nan 0.000 0.523 75 D N 1.333 121.757 120.400 0.041 0.000 2.351 75 D HA 0.307 4.948 4.640 0.002 0.000 0.251 75 D C -0.745 175.682 176.300 0.213 0.000 1.137 75 D CA 0.017 54.090 54.000 0.121 0.000 0.879 75 D CB 0.333 41.235 40.800 0.171 0.000 1.181 75 D HN 0.279 nan 8.370 nan 0.000 0.448 76 L N 3.305 124.641 121.223 0.188 0.000 2.331 76 L HA 0.610 4.951 4.340 0.002 0.000 0.275 76 L C -0.278 176.686 176.870 0.157 0.000 1.022 76 L CA -1.300 53.653 54.840 0.188 0.000 0.812 76 L CB 1.676 43.800 42.059 0.109 0.000 1.257 76 L HN 0.271 nan 8.230 nan 0.000 0.435 77 V N -0.731 119.268 119.914 0.142 0.000 2.769 77 V HA 0.963 5.084 4.120 0.002 0.000 0.312 77 V C -0.299 175.850 176.094 0.092 0.000 1.061 77 V CA -0.465 61.855 62.300 0.033 0.000 0.931 77 V CB 1.635 33.397 31.823 -0.102 0.000 1.010 77 V HN 0.922 nan 8.190 nan 0.000 0.433 78 S N 1.192 116.943 115.700 0.085 0.000 2.588 78 S HA 1.013 5.484 4.470 0.002 0.000 0.269 78 S C -0.630 174.076 174.600 0.176 0.000 1.157 78 S CA -0.229 58.081 58.200 0.184 0.000 0.824 78 S CB 1.504 64.844 63.200 0.233 0.000 1.126 78 S HN 2.635 nan 8.310 nan 0.000 0.464 79 A N 0.425 123.404 122.820 0.265 0.000 2.586 79 A HA 0.799 5.120 4.320 0.002 0.000 0.290 79 A C -1.726 176.004 177.584 0.244 0.000 1.086 79 A CA -0.674 51.494 52.037 0.219 0.000 0.665 79 A CB 1.501 20.564 19.000 0.106 0.000 1.279 79 A HN 0.994 nan 8.150 nan 0.000 0.423 80 Q N 0.341 120.253 119.800 0.186 0.000 2.365 80 Q HA 0.698 5.039 4.340 0.002 0.000 0.269 80 Q C -1.987 174.047 176.000 0.058 0.000 1.061 80 Q CA -0.651 55.212 55.803 0.100 0.000 0.816 80 Q CB 2.211 31.040 28.738 0.151 0.000 1.325 80 Q HN 1.140 nan 8.270 nan 0.000 0.446 81 V N 5.441 125.376 119.914 0.034 0.000 2.789 81 V HA 0.605 4.726 4.120 0.002 0.000 0.311 81 V C -1.349 174.757 176.094 0.020 0.000 1.073 81 V CA -0.641 61.676 62.300 0.029 0.000 0.921 81 V CB 1.984 33.815 31.823 0.014 0.000 1.009 81 V HN 0.811 nan 8.190 nan 0.000 0.426 82 I N 6.932 127.496 120.570 -0.009 0.000 2.418 82 I HA 0.465 4.636 4.170 0.002 0.000 0.287 82 I C -0.732 175.377 176.117 -0.013 0.000 1.008 82 I CA -0.528 60.741 61.300 -0.053 0.000 1.104 82 I CB 1.763 39.717 38.000 -0.076 0.000 1.264 82 I HN 0.344 nan 8.210 nan 0.000 0.438 83 L N 4.815 126.038 121.223 -0.001 0.000 2.325 83 L HA 0.350 4.691 4.340 0.002 0.000 0.278 83 L C 1.113 177.974 176.870 -0.015 0.000 1.023 83 L CA -0.524 54.325 54.840 0.015 0.000 0.811 83 L CB 1.635 43.737 42.059 0.071 0.000 1.249 83 L HN 0.728 nan 8.230 nan 0.000 0.431 84 T N 2.157 116.705 114.554 -0.009 0.000 3.830 84 T HA -0.273 4.078 4.350 0.002 0.000 0.351 84 T C 0.985 175.672 174.700 -0.021 0.000 0.758 84 T CA 1.319 63.412 62.100 -0.013 0.000 1.857 84 T CB -1.168 67.694 68.868 -0.009 0.000 1.864 84 T HN 0.898 nan 8.240 nan 0.000 0.772 85 N N -0.639 118.045 118.700 -0.026 0.000 2.753 85 N HA -0.173 4.568 4.740 0.002 0.000 0.251 85 N C 0.496 175.982 175.510 -0.040 0.000 1.097 85 N CA 2.118 55.152 53.050 -0.027 0.000 0.786 85 N CB -0.437 38.043 38.487 -0.012 0.000 1.137 85 N HN 0.785 nan 8.380 nan 0.000 0.566 86 E N -1.582 118.576 120.200 -0.069 0.000 3.155 86 E HA 0.189 4.540 4.350 0.002 0.000 0.208 86 E C -0.192 176.300 176.600 -0.179 0.000 1.060 86 E CA -0.149 56.200 56.400 -0.086 0.000 1.522 86 E CB -0.088 29.578 29.700 -0.058 0.000 1.433 86 E HN 0.221 nan 8.360 nan 0.000 0.709 87 L N 3.144 124.247 121.223 -0.201 0.000 2.257 87 L HA 0.366 4.707 4.340 0.002 0.000 0.290 87 L C -0.685 175.894 176.870 -0.485 0.000 1.044 87 L CA -0.114 54.528 54.840 -0.331 0.000 0.810 87 L CB 0.610 42.545 42.059 -0.207 0.000 1.193 87 L HN -0.094 nan 8.230 nan 0.000 0.425 88 N N 5.375 123.557 118.700 -0.863 0.000 2.372 88 N HA 0.445 5.186 4.740 0.002 0.000 0.291 88 N C -1.531 173.328 175.510 -1.085 0.000 1.024 88 N CA -0.228 52.163 53.050 -1.099 0.000 0.873 88 N CB 1.472 38.623 38.487 -2.226 0.000 1.206 88 N HN 0.371 nan 8.380 nan 0.000 0.486 89 F N 0.756 120.419 119.950 -0.478 0.000 2.529 89 F HA 0.525 5.048 4.527 -0.006 0.000 0.320 89 F C 0.187 175.833 175.800 -0.257 0.000 1.118 89 F CA -0.945 56.894 58.000 -0.267 0.000 0.915 89 F CB 1.721 40.631 39.000 -0.150 0.000 1.161 89 F HN 0.334 nan 8.300 nan 0.000 0.445 90 A N 5.009 127.778 122.820 -0.085 0.000 2.303 90 A HA 0.874 5.195 4.320 0.002 0.000 0.320 90 A C -1.143 176.318 177.584 -0.204 0.000 1.192 90 A CA -0.564 51.215 52.037 -0.430 0.000 0.821 90 A CB 0.607 18.901 19.000 -1.175 0.000 1.188 90 A HN 0.800 nan 8.150 nan 0.000 0.492 91 L N 2.762 123.966 121.223 -0.032 0.000 2.346 91 L HA 0.736 5.077 4.340 0.002 0.000 0.276 91 L C -0.886 176.130 176.870 0.243 0.000 1.006 91 L CA -0.948 53.962 54.840 0.117 0.000 0.817 91 L CB 2.043 44.152 42.059 0.084 0.000 1.272 91 L HN 0.403 nan 8.230 nan 0.000 0.421 92 V N 1.195 121.252 119.914 0.237 0.000 2.686 92 V HA 0.769 4.890 4.120 0.002 0.000 0.306 92 V C 0.191 176.407 176.094 0.203 0.000 1.065 92 V CA -0.482 61.969 62.300 0.252 0.000 0.894 92 V CB 1.907 33.903 31.823 0.290 0.000 1.004 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.075 110.993 108.800 0.197 0.000 2.511 93 G HA2 0.844 4.805 3.960 0.002 0.000 0.318 93 G HA3 0.844 4.805 3.960 0.002 0.000 0.318 93 G C -0.651 174.408 174.900 0.264 0.000 1.210 93 G CA -0.284 44.947 45.100 0.218 0.000 0.969 93 G HN 1.088 nan 8.290 nan 0.000 0.484 94 S N -0.897 114.935 115.700 0.221 0.000 2.550 94 S HA 0.665 5.136 4.470 0.002 0.000 0.270 94 S C -1.524 173.002 174.600 -0.125 0.000 1.145 94 S CA -0.858 57.417 58.200 0.125 0.000 0.852 94 S CB 2.529 65.786 63.200 0.094 0.000 1.119 94 S HN 0.696 nan 8.310 nan 0.000 0.465 95 E N 0.676 120.678 120.200 -0.330 0.000 2.218 95 E HA 0.482 4.833 4.350 0.002 0.000 0.263 95 E C -0.681 175.774 176.600 -0.240 0.000 0.879 95 E CA -0.537 55.546 56.400 -0.529 0.000 0.762 95 E CB 1.526 30.478 29.700 -1.247 0.000 1.166 95 E HN 0.717 nan 8.360 nan 0.000 0.415 96 D N 2.351 122.656 120.400 -0.159 0.000 2.398 96 D HA 0.250 4.891 4.640 0.002 0.000 0.210 96 D C 0.683 176.939 176.300 -0.072 0.000 1.094 96 D CA 0.173 54.123 54.000 -0.083 0.000 0.839 96 D CB 0.562 41.334 40.800 -0.047 0.000 0.963 96 D HN 0.392 nan 8.370 nan 0.000 0.506 97 G N -0.540 108.203 108.800 -0.095 0.000 3.137 97 G HA2 0.405 4.366 3.960 0.002 0.000 0.196 97 G HA3 0.405 4.366 3.960 0.002 0.000 0.196 97 G C 0.344 175.207 174.900 -0.062 0.000 1.135 97 G CA 0.046 45.108 45.100 -0.064 0.000 0.803 97 G HN 0.117 nan 8.290 nan 0.000 0.619 98 T N -2.122 112.406 114.554 -0.042 0.000 3.040 98 T HA 0.149 4.501 4.350 0.002 0.000 0.266 98 T C 0.929 175.621 174.700 -0.013 0.000 1.005 98 T CA 1.104 63.191 62.100 -0.022 0.000 0.906 98 T CB 0.424 69.286 68.868 -0.010 0.000 1.082 98 T HN 0.400 nan 8.240 nan 0.000 0.531 99 D N 1.236 121.623 120.400 -0.023 0.000 2.350 99 D HA 0.025 4.666 4.640 0.002 0.000 0.213 99 D C 0.398 176.709 176.300 0.019 0.000 1.031 99 D CA -0.144 53.854 54.000 -0.003 0.000 0.861 99 D CB -0.673 40.123 40.800 -0.006 0.000 0.926 99 D HN 0.208 nan 8.370 nan 0.000 0.520 100 N N 1.537 120.239 118.700 0.003 0.000 2.735 100 N HA -0.168 4.574 4.740 0.002 0.000 0.248 100 N C 0.162 175.779 175.510 0.178 0.000 1.083 100 N CA 1.219 54.339 53.050 0.116 0.000 0.703 100 N CB -1.436 37.179 38.487 0.214 0.000 1.005 100 N HN 0.621 nan 8.380 nan 0.000 0.550 101 D N -1.280 119.154 120.400 0.058 0.000 2.277 101 D HA -0.131 4.510 4.640 0.002 0.000 0.208 101 D C 0.716 177.113 176.300 0.162 0.000 0.962 101 D CA 0.405 54.459 54.000 0.091 0.000 0.865 101 D CB -0.388 40.431 40.800 0.033 0.000 0.939 101 D HN 0.501 nan 8.370 nan 0.000 0.510 102 Y N 0.286 120.596 120.300 0.018 0.000 4.079 102 Y HA -0.285 4.265 4.550 -0.001 0.000 0.223 102 Y C 0.682 176.600 175.900 0.030 0.000 1.155 102 Y CA 0.827 58.942 58.100 0.025 0.000 1.805 102 Y CB -2.455 36.019 38.460 0.024 0.000 1.571 102 Y HN 0.370 nan 8.280 nan 0.000 0.654 103 N N -1.886 116.853 118.700 0.064 0.000 2.187 103 N HA 0.052 4.793 4.740 0.002 0.000 0.212 103 N C 0.704 176.243 175.510 0.048 0.000 1.152 103 N CA 0.618 53.704 53.050 0.060 0.000 0.872 103 N CB 0.173 38.681 38.487 0.035 0.000 1.025 103 N HN 0.236 nan 8.380 nan 0.000 0.514 104 D N 1.011 121.421 120.400 0.016 0.000 2.117 104 D HA 0.014 4.655 4.640 0.002 0.000 0.198 104 D C 0.233 176.565 176.300 0.054 0.000 0.982 104 D CA 1.140 55.148 54.000 0.014 0.000 0.828 104 D CB 0.142 40.923 40.800 -0.031 0.000 0.967 104 D HN 0.477 nan 8.370 nan 0.000 0.464 105 A N 0.355 123.221 122.820 0.077 0.000 2.371 105 A HA 0.564 4.885 4.320 0.002 0.000 0.311 105 A C -0.827 176.853 177.584 0.160 0.000 1.068 105 A CA -0.545 51.567 52.037 0.125 0.000 0.744 105 A CB 2.064 21.137 19.000 0.121 0.000 1.239 105 A HN -0.081 nan 8.150 nan 0.000 0.435 106 V N 2.516 122.563 119.914 0.221 0.000 2.495 106 V HA 0.592 4.713 4.120 0.002 0.000 0.298 106 V C -0.528 175.773 176.094 0.345 0.000 1.031 106 V CA -0.481 61.971 62.300 0.254 0.000 0.871 106 V CB 1.635 33.577 31.823 0.197 0.000 0.988 106 V HN 0.697 nan 8.190 nan 0.000 0.432 107 V N 5.116 125.204 119.914 0.290 0.000 2.588 107 V HA 0.598 4.719 4.120 0.002 0.000 0.304 107 V C -0.538 175.720 176.094 0.274 0.000 1.042 107 V CA -0.629 61.841 62.300 0.283 0.000 0.877 107 V CB 2.177 34.156 31.823 0.260 0.000 0.996 107 V HN 0.585 nan 8.190 nan 0.000 0.425 108 V N 5.873 125.956 119.914 0.283 0.000 2.487 108 V HA 0.555 4.676 4.120 0.002 0.000 0.298 108 V C -0.415 175.821 176.094 0.237 0.000 1.028 108 V CA -0.415 62.041 62.300 0.260 0.000 0.860 108 V CB 1.951 33.967 31.823 0.321 0.000 0.991 108 V HN 0.704 nan 8.190 nan 0.000 0.427 109 I N 6.069 126.756 120.570 0.195 0.000 2.404 109 I HA 0.515 4.686 4.170 0.002 0.000 0.293 109 I C -0.460 175.791 176.117 0.222 0.000 0.992 109 I CA -0.354 61.085 61.300 0.232 0.000 1.149 109 I CB 1.767 39.841 38.000 0.124 0.000 1.315 109 I HN 0.782 nan 8.210 nan 0.000 0.446 110 N N 6.451 125.302 118.700 0.251 0.000 2.225 110 N HA 0.543 5.284 4.740 0.002 0.000 0.298 110 N C -1.707 173.955 175.510 0.253 0.000 1.076 110 N CA -0.691 52.376 53.050 0.029 0.000 0.792 110 N CB 2.429 40.825 38.487 -0.152 0.000 1.498 110 N HN 0.742 nan 8.380 nan 0.000 0.474 111 W N -0.116 121.086 121.300 -0.164 0.000 3.066 111 W HA 0.659 5.324 4.660 0.008 0.000 0.330 111 W C -3.142 173.299 176.519 -0.130 0.000 1.253 111 W CA -1.547 55.751 57.345 -0.078 0.000 1.187 111 W CB 0.499 29.961 29.460 0.003 0.000 1.434 111 W HN 0.305 nan 8.180 nan 0.000 0.572 112 P HA 0.348 nan 4.420 nan 0.000 0.276 112 P C -0.652 176.707 177.300 0.098 0.000 1.261 112 P CA -0.091 63.135 63.100 0.210 0.000 0.800 112 P CB 1.741 33.527 31.700 0.143 0.000 1.066 113 L N -0.826 120.460 121.223 0.105 0.000 2.347 113 L HA 0.727 5.068 4.340 0.002 0.000 0.268 113 L C 1.068 177.960 176.870 0.037 0.000 1.019 113 L CA -0.428 54.447 54.840 0.058 0.000 0.806 113 L CB 0.666 42.758 42.059 0.056 0.000 1.339 113 L HN 0.766 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 114 G CA 0.000 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925