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 2jdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 2.783 117.314 114.554 -0.038 0.000 2.946 2 T HA 0.417 4.769 4.350 0.004 0.000 0.311 2 T C -0.133 174.520 174.700 -0.078 0.000 1.063 2 T CA 0.432 62.498 62.100 -0.056 0.000 1.139 2 T CB 0.114 68.941 68.868 -0.068 0.000 0.994 2 T HN 0.521 nan 8.240 nan 0.000 0.547 3 Q N 0.482 120.230 119.800 -0.086 0.000 2.451 3 Q HA 0.528 4.870 4.340 0.004 0.000 0.281 3 Q C 0.860 176.757 176.000 -0.172 0.000 1.099 3 Q CA -0.439 55.297 55.803 -0.110 0.000 0.806 3 Q CB 2.056 30.773 28.738 -0.034 0.000 1.419 3 Q HN 0.977 nan 8.270 nan 0.000 0.427 4 G N 0.012 108.639 108.800 -0.288 0.000 2.148 4 G HA2 -0.225 3.737 3.960 0.004 0.000 0.254 4 G HA3 -0.225 3.737 3.960 0.004 0.000 0.254 4 G C -0.241 174.279 174.900 -0.634 0.000 0.981 4 G CA 0.321 45.220 45.100 -0.335 0.000 0.670 4 G HN 0.314 nan 8.290 nan 0.000 0.528 5 V N 0.419 119.836 119.914 -0.827 0.000 2.495 5 V HA 0.839 4.961 4.120 0.004 0.000 0.298 5 V C -0.398 175.188 176.094 -0.847 0.000 1.031 5 V CA -0.675 61.255 62.300 -0.616 0.000 0.871 5 V CB 1.403 33.052 31.823 -0.291 0.000 0.988 5 V HN 0.247 nan 8.190 nan 0.000 0.432 6 F N 1.013 120.938 119.950 -0.042 0.000 2.569 6 F HA 0.523 5.051 4.527 0.002 0.000 0.312 6 F C 0.350 176.084 175.800 -0.111 0.000 1.109 6 F CA -0.700 57.274 58.000 -0.043 0.000 0.919 6 F CB 2.202 41.183 39.000 -0.032 0.000 1.211 6 F HN 0.250 nan 8.300 nan 0.000 0.446 7 T N 4.499 119.111 114.554 0.096 0.000 2.738 7 T HA 0.547 4.899 4.350 0.004 0.000 0.298 7 T C -0.234 174.407 174.700 -0.098 0.000 0.962 7 T CA -0.340 61.748 62.100 -0.021 0.000 0.972 7 T CB 0.259 69.128 68.868 0.003 0.000 0.928 7 T HN 0.171 nan 8.240 nan 0.000 0.474 8 L N 5.716 126.752 121.223 -0.312 0.000 2.416 8 L HA 0.487 4.829 4.340 0.004 0.000 0.262 8 L C -1.776 174.902 176.870 -0.320 0.000 1.093 8 L CA -2.187 52.294 54.840 -0.599 0.000 0.801 8 L CB 0.042 41.491 42.059 -1.016 0.000 1.191 8 L HN 0.367 nan 8.230 nan 0.000 0.459 9 P HA 0.080 nan 4.420 nan 0.000 0.266 9 P C -0.983 176.233 177.300 -0.140 0.000 1.195 9 P CA -0.378 62.651 63.100 -0.119 0.000 0.768 9 P CB 0.376 32.054 31.700 -0.038 0.000 0.838 10 A N 3.136 125.912 122.820 -0.074 0.000 2.483 10 A HA 0.098 4.420 4.320 0.004 0.000 0.238 10 A C 0.895 178.454 177.584 -0.043 0.000 1.070 10 A CA -0.092 51.910 52.037 -0.059 0.000 0.770 10 A CB -0.725 18.256 19.000 -0.032 0.000 1.008 10 A HN 0.724 nan 8.150 nan 0.000 0.497 11 N N -0.338 118.344 118.700 -0.029 0.000 2.735 11 N HA -0.130 4.612 4.740 0.004 0.000 0.248 11 N C -0.494 175.015 175.510 -0.003 0.000 1.083 11 N CA 1.640 54.684 53.050 -0.009 0.000 0.703 11 N CB -1.628 36.856 38.487 -0.006 0.000 1.005 11 N HN 0.698 nan 8.380 nan 0.000 0.550 12 T N 0.677 115.226 114.554 -0.008 0.000 2.824 12 T HA 0.381 4.733 4.350 0.004 0.000 0.282 12 T C 0.631 175.377 174.700 0.076 0.000 0.993 12 T CA -0.659 61.445 62.100 0.007 0.000 0.967 12 T CB 1.867 70.697 68.868 -0.064 0.000 0.960 12 T HN 0.053 nan 8.240 nan 0.000 0.441 13 R N 2.067 122.610 120.500 0.072 0.000 2.543 13 R HA 0.527 4.869 4.340 0.004 0.000 0.277 13 R C -0.445 175.964 176.300 0.181 0.000 1.074 13 R CA -0.178 55.957 56.100 0.058 0.000 1.076 13 R CB 0.264 30.568 30.300 0.006 0.000 0.993 13 R HN 0.643 nan 8.270 nan 0.000 0.459 14 F N -1.592 118.365 119.950 0.012 0.000 2.613 14 F HA 0.688 5.219 4.527 0.005 0.000 0.310 14 F C -0.098 175.748 175.800 0.076 0.000 1.085 14 F CA -1.426 56.618 58.000 0.074 0.000 0.945 14 F CB 1.105 40.122 39.000 0.028 0.000 1.298 14 F HN 0.483 nan 8.300 nan 0.000 0.455 15 G N 0.755 109.702 108.800 0.246 0.000 2.400 15 G HA2 0.552 4.515 3.960 0.004 0.000 0.301 15 G HA3 0.552 4.515 3.960 0.004 0.000 0.301 15 G C -1.781 173.299 174.900 0.299 0.000 1.154 15 G CA -0.943 44.240 45.100 0.139 0.000 0.852 15 G HN 1.051 nan 8.290 nan 0.000 0.511 16 V N 1.203 121.253 119.914 0.227 0.000 2.686 16 V HA 0.820 4.942 4.120 0.004 0.000 0.306 16 V C -0.641 175.619 176.094 0.276 0.000 1.065 16 V CA -0.362 62.136 62.300 0.329 0.000 0.894 16 V CB 2.220 34.289 31.823 0.411 0.000 1.004 16 V HN 0.858 nan 8.190 nan 0.000 0.424 17 T N 5.827 120.500 114.554 0.199 0.000 2.921 17 T HA 0.824 5.176 4.350 0.004 0.000 0.297 17 T C -0.626 174.023 174.700 -0.084 0.000 1.013 17 T CA -0.033 62.030 62.100 -0.062 0.000 0.990 17 T CB 1.619 70.402 68.868 -0.141 0.000 1.023 17 T HN 1.190 nan 8.240 nan 0.000 0.447 18 A N 2.714 125.371 122.820 -0.272 0.000 2.365 18 A HA 0.933 5.255 4.320 0.004 0.000 0.318 18 A C -1.388 175.962 177.584 -0.390 0.000 1.091 18 A CA -0.669 51.301 52.037 -0.112 0.000 0.763 18 A CB 0.798 19.910 19.000 0.188 0.000 1.248 18 A HN 0.695 nan 8.150 nan 0.000 0.442 19 F N 0.632 120.618 119.950 0.059 0.000 2.546 19 F HA 0.720 5.249 4.527 0.003 0.000 0.320 19 F C 0.571 176.397 175.800 0.043 0.000 1.076 19 F CA -0.449 57.571 58.000 0.034 0.000 0.928 19 F CB 2.475 41.495 39.000 0.034 0.000 1.189 19 F HN 0.718 nan 8.300 nan 0.000 0.465 20 A N 1.857 124.803 122.820 0.210 0.000 2.350 20 A HA 0.726 5.048 4.320 0.004 0.000 0.324 20 A C -0.839 176.809 177.584 0.107 0.000 1.118 20 A CA -0.666 51.449 52.037 0.131 0.000 0.783 20 A CB 0.868 19.919 19.000 0.084 0.000 1.236 20 A HN 0.794 nan 8.150 nan 0.000 0.457 21 N N 1.128 119.874 118.700 0.076 0.000 2.716 21 N HA 0.339 5.081 4.740 0.004 0.000 0.245 21 N C -1.330 174.197 175.510 0.029 0.000 1.495 21 N CA 0.041 53.121 53.050 0.049 0.000 0.759 21 N CB 1.423 39.934 38.487 0.040 0.000 1.261 21 N HN 0.633 nan 8.380 nan 0.000 0.515 22 S N -0.649 115.067 115.700 0.026 0.000 2.578 22 S HA 0.175 4.647 4.470 0.004 0.000 0.272 22 S C 0.925 175.533 174.600 0.014 0.000 1.145 22 S CA -0.271 57.937 58.200 0.013 0.000 0.835 22 S CB 0.818 64.025 63.200 0.010 0.000 1.104 22 S HN 0.268 nan 8.310 nan 0.000 0.458 23 S N 1.810 117.515 115.700 0.007 0.000 2.419 23 S HA 0.171 4.644 4.470 0.004 0.000 0.233 23 S C 1.035 175.641 174.600 0.009 0.000 1.016 23 S CA 0.754 58.958 58.200 0.008 0.000 0.974 23 S CB -0.827 62.375 63.200 0.004 0.000 0.786 23 S HN 1.196 nan 8.310 nan 0.000 0.492 24 G N 0.615 109.420 108.800 0.009 0.000 2.425 24 G HA2 0.490 4.452 3.960 0.004 0.000 0.302 24 G HA3 0.490 4.452 3.960 0.004 0.000 0.302 24 G C -0.684 174.226 174.900 0.018 0.000 1.159 24 G CA -0.605 44.501 45.100 0.010 0.000 0.865 24 G HN 0.209 nan 8.290 nan 0.000 0.515 25 T N 2.614 117.179 114.554 0.019 0.000 2.834 25 T HA 0.187 4.539 4.350 0.004 0.000 0.298 25 T C 0.132 174.850 174.700 0.031 0.000 0.966 25 T CA 0.019 62.135 62.100 0.025 0.000 1.141 25 T CB 0.754 69.635 68.868 0.023 0.000 0.905 25 T HN 0.377 nan 8.240 nan 0.000 0.535 26 Q N 2.561 122.386 119.800 0.043 0.000 2.243 26 Q HA 0.363 4.705 4.340 0.004 0.000 0.252 26 Q C -0.229 175.808 176.000 0.063 0.000 0.909 26 Q CA -0.233 55.602 55.803 0.053 0.000 0.922 26 Q CB 1.465 30.245 28.738 0.071 0.000 1.215 26 Q HN 0.518 nan 8.270 nan 0.000 0.427 27 T N 1.781 116.369 114.554 0.056 0.000 2.786 27 T HA 0.447 4.799 4.350 0.004 0.000 0.283 27 T C -0.310 174.424 174.700 0.058 0.000 0.992 27 T CA -0.454 61.681 62.100 0.058 0.000 0.954 27 T CB 1.121 70.010 68.868 0.035 0.000 0.934 27 T HN 0.225 nan 8.240 nan 0.000 0.440 28 V N 5.198 125.155 119.914 0.072 0.000 2.384 28 V HA 0.431 4.553 4.120 0.004 0.000 0.287 28 V C -0.118 175.941 176.094 -0.059 0.000 1.020 28 V CA -1.002 61.327 62.300 0.049 0.000 0.850 28 V CB 1.392 33.301 31.823 0.143 0.000 0.987 28 V HN 0.768 nan 8.190 nan 0.000 0.436 29 N N 3.178 121.847 118.700 -0.052 0.000 2.400 29 N HA 0.546 5.288 4.740 0.004 0.000 0.288 29 N C -0.981 174.479 175.510 -0.084 0.000 1.024 29 N CA -0.297 52.696 53.050 -0.095 0.000 0.894 29 N CB 2.543 41.001 38.487 -0.049 0.000 1.173 29 N HN 0.383 nan 8.380 nan 0.000 0.487 30 V N 3.493 123.329 119.914 -0.131 0.000 2.350 30 V HA 0.385 4.507 4.120 0.004 0.000 0.285 30 V C -0.183 175.904 176.094 -0.012 0.000 1.014 30 V CA -0.752 61.519 62.300 -0.048 0.000 0.831 30 V CB 1.104 32.889 31.823 -0.064 0.000 1.000 30 V HN 0.407 nan 8.190 nan 0.000 0.433 31 L N 5.598 126.833 121.223 0.018 0.000 2.325 31 L HA 0.653 4.995 4.340 0.004 0.000 0.279 31 L C -0.113 176.782 176.870 0.042 0.000 1.054 31 L CA -0.176 54.673 54.840 0.015 0.000 0.804 31 L CB 1.805 43.863 42.059 -0.001 0.000 1.200 31 L HN 0.375 nan 8.230 nan 0.000 0.436 32 V N 2.615 122.553 119.914 0.040 0.000 2.487 32 V HA 0.357 4.479 4.120 0.004 0.000 0.298 32 V C 0.249 176.352 176.094 0.015 0.000 1.028 32 V CA -0.787 61.542 62.300 0.047 0.000 0.860 32 V CB 1.428 33.305 31.823 0.090 0.000 0.991 32 V HN 0.858 nan 8.190 nan 0.000 0.427 33 N N 3.989 122.688 118.700 -0.000 0.000 2.727 33 N HA -0.246 4.496 4.740 0.004 0.000 0.249 33 N C 0.398 175.902 175.510 -0.009 0.000 1.048 33 N CA 1.184 54.229 53.050 -0.008 0.000 0.714 33 N CB -1.257 37.227 38.487 -0.006 0.000 0.959 33 N HN 1.000 nan 8.380 nan 0.000 0.544 34 N N -2.192 116.502 118.700 -0.011 0.000 2.741 34 N HA -0.221 4.521 4.740 0.004 0.000 0.251 34 N C -1.395 174.109 175.510 -0.010 0.000 1.112 34 N CA 1.318 54.361 53.050 -0.012 0.000 0.750 34 N CB -0.372 38.106 38.487 -0.015 0.000 1.119 34 N HN 0.498 nan 8.380 nan 0.000 0.561 35 E N -0.044 120.152 120.200 -0.007 0.000 2.238 35 E HA 0.291 4.643 4.350 0.004 0.000 0.267 35 E C -0.300 176.294 176.600 -0.010 0.000 0.887 35 E CA -0.458 55.937 56.400 -0.009 0.000 0.769 35 E CB 1.360 31.055 29.700 -0.007 0.000 1.187 35 E HN -0.002 nan 8.360 nan 0.000 0.416 36 T N 1.861 116.405 114.554 -0.017 0.000 2.867 36 T HA 0.209 4.562 4.350 0.004 0.000 0.297 36 T C 0.891 175.572 174.700 -0.031 0.000 0.989 36 T CA 0.347 62.430 62.100 -0.029 0.000 1.159 36 T CB 0.680 69.527 68.868 -0.034 0.000 0.928 36 T HN 0.546 nan 8.240 nan 0.000 0.538 37 A N 2.713 125.511 122.820 -0.038 0.000 2.108 37 A HA 0.736 5.058 4.320 0.004 0.000 0.206 37 A C 0.972 178.508 177.584 -0.080 0.000 1.212 37 A CA 0.395 52.407 52.037 -0.040 0.000 0.843 37 A CB 0.422 19.416 19.000 -0.009 0.000 0.902 37 A HN 0.963 nan 8.150 nan 0.000 0.477 38 A N -1.421 121.315 122.820 -0.140 0.000 2.594 38 A HA 0.663 4.986 4.320 0.004 0.000 0.295 38 A C -0.841 176.540 177.584 -0.339 0.000 1.071 38 A CA -0.259 51.634 52.037 -0.241 0.000 0.685 38 A CB 0.897 19.679 19.000 -0.364 0.000 1.285 38 A HN 0.137 nan 8.150 nan 0.000 0.405 39 T N 1.573 115.940 114.554 -0.312 0.000 2.921 39 T HA 0.668 5.020 4.350 0.004 0.000 0.297 39 T C -1.382 173.254 174.700 -0.106 0.000 1.013 39 T CA -0.099 61.854 62.100 -0.245 0.000 0.990 39 T CB 0.493 69.313 68.868 -0.080 0.000 1.023 39 T HN 0.375 nan 8.240 nan 0.000 0.447 40 F N 1.881 121.835 119.950 0.008 0.000 2.522 40 F HA 0.813 5.342 4.527 0.003 0.000 0.324 40 F C 0.703 176.505 175.800 0.003 0.000 1.077 40 F CA -1.327 56.672 58.000 -0.002 0.000 0.944 40 F CB 1.957 40.951 39.000 -0.010 0.000 1.175 40 F HN 0.602 nan 8.300 nan 0.000 0.468 41 S N 0.116 115.936 115.700 0.200 0.000 2.550 41 S HA 0.985 5.457 4.470 0.004 0.000 0.270 41 S C -0.736 173.906 174.600 0.070 0.000 1.145 41 S CA -0.380 57.888 58.200 0.112 0.000 0.852 41 S CB 2.074 65.320 63.200 0.077 0.000 1.119 41 S HN 1.417 nan 8.310 nan 0.000 0.465 42 G N 0.352 109.185 108.800 0.054 0.000 2.322 42 G HA2 0.488 4.450 3.960 0.004 0.000 0.295 42 G HA3 0.488 4.450 3.960 0.004 0.000 0.295 42 G C -2.468 172.453 174.900 0.034 0.000 1.369 42 G CA -0.543 44.577 45.100 0.033 0.000 0.821 42 G HN 0.757 nan 8.290 nan 0.000 0.536 43 Q N -0.068 119.747 119.800 0.026 0.000 2.305 43 Q HA 0.714 5.056 4.340 0.004 0.000 0.271 43 Q C -1.432 174.584 176.000 0.027 0.000 1.046 43 Q CA -0.627 55.192 55.803 0.027 0.000 0.798 43 Q CB 1.982 30.733 28.738 0.021 0.000 1.286 43 Q HN 1.063 nan 8.270 nan 0.000 0.435 44 S N 1.164 116.884 115.700 0.033 0.000 2.543 44 S HA 0.450 4.922 4.470 0.004 0.000 0.274 44 S C -0.282 174.339 174.600 0.035 0.000 1.149 44 S CA 0.070 58.291 58.200 0.034 0.000 0.866 44 S CB 1.208 64.436 63.200 0.045 0.000 1.111 44 S HN 0.645 nan 8.310 nan 0.000 0.457 45 T N 0.562 115.133 114.554 0.028 0.000 3.176 45 T HA 0.384 4.736 4.350 0.004 0.000 0.263 45 T C 0.085 174.801 174.700 0.026 0.000 1.021 45 T CA -0.359 61.756 62.100 0.025 0.000 0.905 45 T CB -0.373 68.505 68.868 0.016 0.000 1.057 45 T HN 0.459 nan 8.240 nan 0.000 0.558 46 N N 2.027 120.748 118.700 0.035 0.000 2.451 46 N HA 0.193 4.935 4.740 0.004 0.000 0.271 46 N C -0.042 175.500 175.510 0.053 0.000 1.410 46 N CA -0.202 52.868 53.050 0.034 0.000 0.884 46 N CB 0.533 39.036 38.487 0.027 0.000 1.332 46 N HN 0.295 nan 8.380 nan 0.000 0.498 47 N N 0.587 119.332 118.700 0.074 0.000 2.741 47 N HA -0.201 4.542 4.740 0.004 0.000 0.250 47 N C -0.313 175.330 175.510 0.222 0.000 1.115 47 N CA 0.703 53.833 53.050 0.133 0.000 0.724 47 N CB -0.953 37.564 38.487 0.050 0.000 1.090 47 N HN 0.480 nan 8.380 nan 0.000 0.558 48 A N -0.574 122.329 122.820 0.139 0.000 2.483 48 A HA 0.368 4.690 4.320 0.004 0.000 0.238 48 A C 0.638 178.271 177.584 0.082 0.000 1.070 48 A CA 0.038 52.135 52.037 0.100 0.000 0.770 48 A CB 0.566 19.591 19.000 0.042 0.000 1.008 48 A HN 0.265 nan 8.150 nan 0.000 0.497 49 V N 4.083 123.983 119.914 -0.023 0.000 2.415 49 V HA 0.027 4.149 4.120 0.004 0.000 0.267 49 V C 1.345 177.307 176.094 -0.221 0.000 1.042 49 V CA 0.894 63.034 62.300 -0.266 0.000 1.000 49 V CB 0.081 31.714 31.823 -0.316 0.000 1.015 49 V HN 0.776 nan 8.190 nan 0.000 0.478 50 I N 2.245 122.677 120.570 -0.231 0.000 3.728 50 I HA 0.601 4.773 4.170 0.004 0.000 0.307 50 I C 0.812 176.732 176.117 -0.328 0.000 1.276 50 I CA 0.380 61.579 61.300 -0.169 0.000 1.285 50 I CB 0.200 38.175 38.000 -0.042 0.000 1.038 50 I HN 0.601 nan 8.210 nan 0.000 0.445 51 G N -0.092 108.310 108.800 -0.662 0.000 2.556 51 G HA2 0.471 4.434 3.960 0.004 0.000 0.294 51 G HA3 0.471 4.434 3.960 0.004 0.000 0.294 51 G C -1.470 172.610 174.900 -1.368 0.000 1.516 51 G CA -0.207 44.100 45.100 -1.322 0.000 0.824 51 G HN 0.016 nan 8.290 nan 0.000 0.535 52 T N -0.653 113.288 114.554 -1.021 0.000 2.982 52 T HA 0.721 5.073 4.350 0.004 0.000 0.321 52 T C -1.227 173.379 174.700 -0.156 0.000 1.229 52 T CA -0.361 61.455 62.100 -0.473 0.000 1.044 52 T CB 1.911 70.607 68.868 -0.286 0.000 1.184 52 T HN 0.917 nan 8.240 nan 0.000 0.477 53 Q N 2.271 122.116 119.800 0.074 0.000 2.578 53 Q HA 0.659 5.001 4.340 0.004 0.000 0.284 53 Q C -2.008 173.989 176.000 -0.005 0.000 0.960 53 Q CA -0.787 55.070 55.803 0.091 0.000 0.809 53 Q CB 2.220 31.105 28.738 0.244 0.000 1.462 53 Q HN 0.553 nan 8.270 nan 0.000 0.392 54 V N 3.486 123.353 119.914 -0.079 0.000 2.435 54 V HA 0.568 4.690 4.120 0.004 0.000 0.290 54 V C -0.363 175.556 176.094 -0.293 0.000 1.030 54 V CA -0.402 61.787 62.300 -0.185 0.000 0.881 54 V CB 1.280 33.035 31.823 -0.112 0.000 0.983 54 V HN 0.640 nan 8.190 nan 0.000 0.445 55 L N 3.318 124.176 121.223 -0.608 0.000 2.309 55 L HA 0.629 4.971 4.340 0.004 0.000 0.261 55 L C -0.328 176.212 176.870 -0.549 0.000 1.021 55 L CA -0.793 53.676 54.840 -0.618 0.000 0.823 55 L CB 2.256 43.834 42.059 -0.801 0.000 1.366 55 L HN 0.517 nan 8.230 nan 0.000 0.423 56 N N -0.236 118.342 118.700 -0.204 0.000 2.421 56 N HA 0.114 4.856 4.740 0.004 0.000 0.285 56 N C 0.644 176.261 175.510 0.178 0.000 1.027 56 N CA -0.075 52.970 53.050 -0.008 0.000 0.918 56 N CB 1.935 40.413 38.487 -0.015 0.000 1.152 56 N HN 0.665 nan 8.380 nan 0.000 0.485 57 S N 1.894 117.747 115.700 0.255 0.000 2.507 57 S HA 0.100 4.572 4.470 0.004 0.000 0.235 57 S C 1.140 175.764 174.600 0.040 0.000 0.988 57 S CA 0.536 58.825 58.200 0.150 0.000 0.944 57 S CB -0.814 62.336 63.200 -0.084 0.000 0.762 57 S HN 1.018 nan 8.310 nan 0.000 0.526 58 G N 1.200 110.019 108.800 0.032 0.000 2.752 58 G HA2 -0.281 3.681 3.960 0.004 0.000 0.234 58 G HA3 -0.281 3.681 3.960 0.004 0.000 0.234 58 G C 0.701 175.594 174.900 -0.011 0.000 1.367 58 G CA 0.421 45.525 45.100 0.008 0.000 0.879 58 G HN 1.195 nan 8.290 nan 0.000 0.563 59 S N -1.051 114.642 115.700 -0.010 0.000 2.399 59 S HA -0.074 4.398 4.470 0.004 0.000 0.231 59 S C 2.453 177.040 174.600 -0.021 0.000 1.022 59 S CA 2.310 60.502 58.200 -0.014 0.000 0.983 59 S CB -0.411 62.783 63.200 -0.010 0.000 0.803 59 S HN 2.221 nan 8.310 nan 0.000 0.480 60 S N 0.203 115.888 115.700 -0.025 0.000 2.524 60 S HA 0.444 4.917 4.470 0.004 0.000 0.216 60 S C 1.749 176.319 174.600 -0.050 0.000 0.987 60 S CA 0.526 58.708 58.200 -0.031 0.000 0.909 60 S CB -0.571 62.613 63.200 -0.026 0.000 0.781 60 S HN 1.395 nan 8.310 nan 0.000 0.521 61 G N 1.606 110.367 108.800 -0.066 0.000 2.196 61 G HA2 -0.350 3.612 3.960 0.004 0.000 0.268 61 G HA3 -0.350 3.612 3.960 0.004 0.000 0.268 61 G C -0.000 174.819 174.900 -0.134 0.000 0.975 61 G CA 0.675 45.702 45.100 -0.121 0.000 0.648 61 G HN 0.738 nan 8.290 nan 0.000 0.538 62 K N 0.508 120.858 120.400 -0.084 0.000 2.312 62 K HA 0.525 4.847 4.320 0.004 0.000 0.287 62 K C -0.317 176.239 176.600 -0.073 0.000 1.062 62 K CA -0.445 55.798 56.287 -0.074 0.000 0.934 62 K CB 0.788 33.259 32.500 -0.048 0.000 1.027 62 K HN 0.035 nan 8.250 nan 0.000 0.478 63 V N 4.680 124.543 119.914 -0.086 0.000 2.540 63 V HA 0.308 4.430 4.120 0.004 0.000 0.302 63 V C -0.675 175.426 176.094 0.013 0.000 1.035 63 V CA -0.801 61.462 62.300 -0.062 0.000 0.873 63 V CB 1.592 33.264 31.823 -0.252 0.000 0.992 63 V HN 0.831 nan 8.190 nan 0.000 0.428 64 Q N 2.942 122.756 119.800 0.023 0.000 2.347 64 Q HA 0.735 5.078 4.340 0.004 0.000 0.271 64 Q C -2.028 174.003 176.000 0.053 0.000 1.064 64 Q CA -0.514 55.290 55.803 0.002 0.000 0.800 64 Q CB 2.590 31.305 28.738 -0.037 0.000 1.304 64 Q HN 0.553 nan 8.270 nan 0.000 0.438 65 V N 3.725 123.682 119.914 0.073 0.000 2.435 65 V HA 0.421 4.543 4.120 0.004 0.000 0.290 65 V C -0.582 175.544 176.094 0.053 0.000 1.030 65 V CA -0.484 61.874 62.300 0.098 0.000 0.881 65 V CB 1.636 33.576 31.823 0.196 0.000 0.983 65 V HN 0.807 nan 8.190 nan 0.000 0.445 66 Q N 2.913 122.736 119.800 0.038 0.000 2.375 66 Q HA 0.766 5.108 4.340 0.004 0.000 0.271 66 Q C -1.585 174.439 176.000 0.040 0.000 1.074 66 Q CA -0.730 55.091 55.803 0.029 0.000 0.808 66 Q CB 3.101 31.845 28.738 0.010 0.000 1.327 66 Q HN 0.544 nan 8.270 nan 0.000 0.441 67 V N 1.166 121.107 119.914 0.045 0.000 2.709 67 V HA 0.572 4.694 4.120 0.004 0.000 0.308 67 V C -0.713 175.401 176.094 0.034 0.000 1.062 67 V CA -0.540 61.790 62.300 0.050 0.000 0.901 67 V CB 2.125 33.989 31.823 0.069 0.000 1.003 67 V HN 0.739 nan 8.190 nan 0.000 0.425 68 S N 2.474 118.192 115.700 0.030 0.000 2.548 68 S HA 0.863 5.335 4.470 0.004 0.000 0.286 68 S C -1.001 173.611 174.600 0.021 0.000 1.098 68 S CA -0.603 57.609 58.200 0.020 0.000 0.930 68 S CB 2.201 65.410 63.200 0.015 0.000 1.070 68 S HN 0.498 nan 8.310 nan 0.000 0.480 69 V N 2.981 122.903 119.914 0.013 0.000 2.733 69 V HA 0.515 4.637 4.120 0.004 0.000 0.306 69 V C 0.059 176.157 176.094 0.007 0.000 1.084 69 V CA -0.865 61.441 62.300 0.012 0.000 0.905 69 V CB 1.628 33.455 31.823 0.007 0.000 1.010 69 V HN 0.993 nan 8.190 nan 0.000 0.424 70 N N 2.904 121.609 118.700 0.008 0.000 2.725 70 N HA -0.196 4.546 4.740 0.004 0.000 0.249 70 N C 1.027 176.540 175.510 0.004 0.000 1.103 70 N CA 2.052 55.105 53.050 0.005 0.000 0.707 70 N CB -1.005 37.484 38.487 0.002 0.000 1.043 70 N HN 1.889 nan 8.380 nan 0.000 0.553 71 G N -1.809 106.995 108.800 0.006 0.000 2.176 71 G HA2 -0.337 3.626 3.960 0.004 0.000 0.253 71 G HA3 -0.337 3.626 3.960 0.004 0.000 0.253 71 G C 0.079 174.982 174.900 0.004 0.000 0.979 71 G CA 0.634 45.737 45.100 0.005 0.000 0.641 71 G HN 0.635 nan 8.290 nan 0.000 0.530 72 R N 0.131 120.633 120.500 0.004 0.000 2.686 72 R HA 0.613 4.956 4.340 0.004 0.000 0.283 72 R C -2.862 173.441 176.300 0.006 0.000 0.978 72 R CA -1.978 54.125 56.100 0.004 0.000 0.897 72 R CB 1.747 32.048 30.300 0.002 0.000 1.192 72 R HN 0.006 nan 8.270 nan 0.000 0.457 73 P HA 0.094 nan 4.420 nan 0.000 0.268 73 P C -0.667 176.640 177.300 0.011 0.000 1.204 73 P CA 0.109 63.216 63.100 0.012 0.000 0.768 73 P CB 0.878 32.585 31.700 0.012 0.000 0.842 74 S N 1.482 117.191 115.700 0.014 0.000 2.603 74 S HA 0.114 4.586 4.470 0.004 0.000 0.268 74 S C 0.051 174.670 174.600 0.032 0.000 1.317 74 S CA -0.254 57.950 58.200 0.007 0.000 1.012 74 S CB 0.132 63.334 63.200 0.003 0.000 0.926 74 S HN 0.470 nan 8.310 nan 0.000 0.539 75 D N 1.117 121.538 120.400 0.036 0.000 2.351 75 D HA 0.316 4.958 4.640 0.004 0.000 0.251 75 D C -0.732 175.696 176.300 0.213 0.000 1.137 75 D CA 0.007 54.080 54.000 0.121 0.000 0.879 75 D CB 0.317 41.220 40.800 0.170 0.000 1.181 75 D HN 0.268 nan 8.370 nan 0.000 0.448 76 L N 3.346 124.678 121.223 0.182 0.000 2.331 76 L HA 0.612 4.954 4.340 0.004 0.000 0.275 76 L C -0.239 176.722 176.870 0.152 0.000 1.022 76 L CA -1.278 53.671 54.840 0.182 0.000 0.812 76 L CB 1.656 43.775 42.059 0.099 0.000 1.257 76 L HN 0.271 nan 8.230 nan 0.000 0.435 77 V N -0.742 119.257 119.914 0.141 0.000 2.914 77 V HA 0.970 5.092 4.120 0.004 0.000 0.314 77 V C -0.326 175.823 176.094 0.091 0.000 1.084 77 V CA -0.476 61.844 62.300 0.033 0.000 0.963 77 V CB 1.687 33.451 31.823 -0.097 0.000 1.025 77 V HN 0.920 nan 8.190 nan 0.000 0.432 78 S N 1.021 116.770 115.700 0.083 0.000 2.587 78 S HA 1.002 5.474 4.470 0.004 0.000 0.269 78 S C -0.656 174.054 174.600 0.183 0.000 1.154 78 S CA -0.229 58.083 58.200 0.186 0.000 0.824 78 S CB 1.424 64.760 63.200 0.226 0.000 1.118 78 S HN 2.649 nan 8.310 nan 0.000 0.462 79 A N 0.532 123.518 122.820 0.277 0.000 2.601 79 A HA 0.788 5.110 4.320 0.004 0.000 0.291 79 A C -1.686 176.053 177.584 0.258 0.000 1.075 79 A CA -0.671 51.507 52.037 0.234 0.000 0.671 79 A CB 1.570 20.636 19.000 0.110 0.000 1.277 79 A HN 0.978 nan 8.150 nan 0.000 0.417 80 Q N 0.426 120.350 119.800 0.208 0.000 2.337 80 Q HA 0.670 5.012 4.340 0.004 0.000 0.266 80 Q C -1.130 174.910 176.000 0.065 0.000 1.023 80 Q CA -0.755 55.117 55.803 0.115 0.000 0.829 80 Q CB 1.902 30.746 28.738 0.176 0.000 1.306 80 Q HN 1.436 nan 8.270 nan 0.000 0.449 81 V N 1.552 121.489 119.914 0.039 0.000 2.769 81 V HA 0.731 4.853 4.120 0.004 0.000 0.312 81 V C -0.723 175.386 176.094 0.024 0.000 1.061 81 V CA -0.785 61.536 62.300 0.036 0.000 0.931 81 V CB 1.766 33.599 31.823 0.017 0.000 1.010 81 V HN 0.774 nan 8.190 nan 0.000 0.433 82 I N 4.248 124.819 120.570 0.001 0.000 2.466 82 I HA 0.495 4.667 4.170 0.004 0.000 0.289 82 I C -0.777 175.338 176.117 -0.003 0.000 1.026 82 I CA -0.519 60.754 61.300 -0.044 0.000 1.078 82 I CB 2.030 39.989 38.000 -0.067 0.000 1.249 82 I HN 0.467 nan 8.210 nan 0.000 0.429 83 L N 4.781 126.010 121.223 0.009 0.000 2.317 83 L HA 0.359 4.701 4.340 0.004 0.000 0.281 83 L C 1.084 177.949 176.870 -0.008 0.000 1.024 83 L CA -0.492 54.361 54.840 0.023 0.000 0.810 83 L CB 1.635 43.742 42.059 0.081 0.000 1.240 83 L HN 0.756 nan 8.230 nan 0.000 0.427 84 T N 2.184 116.735 114.554 -0.004 0.000 3.935 84 T HA -0.271 4.081 4.350 0.004 0.000 0.346 84 T C 0.992 175.682 174.700 -0.016 0.000 0.758 84 T CA 1.304 63.398 62.100 -0.009 0.000 1.874 84 T CB -1.148 67.717 68.868 -0.006 0.000 1.875 84 T HN 0.898 nan 8.240 nan 0.000 0.802 85 N N -0.579 118.109 118.700 -0.020 0.000 2.713 85 N HA -0.169 4.573 4.740 0.004 0.000 0.251 85 N C 0.510 176.000 175.510 -0.034 0.000 1.117 85 N CA 2.098 55.135 53.050 -0.021 0.000 0.770 85 N CB -0.466 38.017 38.487 -0.007 0.000 1.137 85 N HN 0.792 nan 8.380 nan 0.000 0.566 86 E N -1.613 118.551 120.200 -0.061 0.000 2.717 86 E HA 0.185 4.537 4.350 0.004 0.000 0.204 86 E C -0.135 176.367 176.600 -0.163 0.000 0.911 86 E CA -0.121 56.233 56.400 -0.077 0.000 1.370 86 E CB 0.048 29.716 29.700 -0.052 0.000 1.315 86 E HN 0.243 nan 8.360 nan 0.000 0.643 87 L N 2.663 123.770 121.223 -0.192 0.000 2.272 87 L HA 0.425 4.767 4.340 0.004 0.000 0.289 87 L C -1.177 175.398 176.870 -0.493 0.000 1.032 87 L CA -0.341 54.300 54.840 -0.331 0.000 0.810 87 L CB 0.929 42.857 42.059 -0.218 0.000 1.205 87 L HN -0.168 nan 8.230 nan 0.000 0.422 88 N N 4.640 122.814 118.700 -0.877 0.000 2.362 88 N HA 0.633 5.375 4.740 0.004 0.000 0.298 88 N C -1.605 173.224 175.510 -1.135 0.000 1.048 88 N CA -0.063 52.327 53.050 -1.100 0.000 0.858 88 N CB 1.266 38.430 38.487 -2.205 0.000 1.218 88 N HN 0.363 nan 8.380 nan 0.000 0.488 89 F N 0.772 120.416 119.950 -0.510 0.000 2.507 89 F HA 0.682 5.210 4.527 0.002 0.000 0.325 89 F C 0.020 175.643 175.800 -0.296 0.000 1.116 89 F CA -1.060 56.758 58.000 -0.302 0.000 0.930 89 F CB 1.737 40.636 39.000 -0.169 0.000 1.146 89 F HN 0.376 nan 8.300 nan 0.000 0.447 90 A N 5.204 127.950 122.820 -0.123 0.000 2.273 90 A HA 0.846 5.168 4.320 0.004 0.000 0.315 90 A C -1.162 176.269 177.584 -0.254 0.000 1.256 90 A CA -0.528 51.208 52.037 -0.502 0.000 0.851 90 A CB 0.500 18.758 19.000 -1.236 0.000 1.172 90 A HN 0.798 nan 8.150 nan 0.000 0.508 91 L N 2.922 124.124 121.223 -0.035 0.000 2.346 91 L HA 0.705 5.047 4.340 0.004 0.000 0.276 91 L C -0.870 176.151 176.870 0.251 0.000 1.006 91 L CA -0.933 53.981 54.840 0.123 0.000 0.817 91 L CB 2.103 44.215 42.059 0.088 0.000 1.272 91 L HN 0.407 nan 8.230 nan 0.000 0.421 92 V N 1.372 121.435 119.914 0.248 0.000 2.638 92 V HA 0.757 4.880 4.120 0.004 0.000 0.306 92 V C 0.237 176.455 176.094 0.207 0.000 1.052 92 V CA -0.495 61.960 62.300 0.258 0.000 0.885 92 V CB 1.869 33.867 31.823 0.293 0.000 0.999 92 V HN 0.872 nan 8.190 nan 0.000 0.424 93 G N 2.179 111.097 108.800 0.196 0.000 2.511 93 G HA2 0.831 4.793 3.960 0.004 0.000 0.318 93 G HA3 0.831 4.793 3.960 0.004 0.000 0.318 93 G C -0.641 174.416 174.900 0.262 0.000 1.210 93 G CA -0.314 44.916 45.100 0.216 0.000 0.969 93 G HN 1.058 nan 8.290 nan 0.000 0.484 94 S N -0.848 114.987 115.700 0.224 0.000 2.550 94 S HA 0.653 5.125 4.470 0.004 0.000 0.270 94 S C -1.510 173.026 174.600 -0.106 0.000 1.145 94 S CA -0.876 57.404 58.200 0.134 0.000 0.852 94 S CB 2.508 65.766 63.200 0.097 0.000 1.119 94 S HN 0.679 nan 8.310 nan 0.000 0.465 95 E N 0.790 120.798 120.200 -0.321 0.000 2.191 95 E HA 0.465 4.817 4.350 0.004 0.000 0.263 95 E C -0.590 175.867 176.600 -0.238 0.000 0.881 95 E CA -0.560 55.525 56.400 -0.526 0.000 0.757 95 E CB 1.410 30.371 29.700 -1.231 0.000 1.147 95 E HN 0.704 nan 8.360 nan 0.000 0.414 96 D N 2.418 122.725 120.400 -0.155 0.000 2.369 96 D HA 0.236 4.878 4.640 0.004 0.000 0.211 96 D C 0.725 176.982 176.300 -0.071 0.000 1.077 96 D CA 0.235 54.186 54.000 -0.081 0.000 0.842 96 D CB 0.566 41.340 40.800 -0.044 0.000 0.947 96 D HN 0.394 nan 8.370 nan 0.000 0.509 97 G N -0.476 108.267 108.800 -0.096 0.000 3.187 97 G HA2 0.389 4.351 3.960 0.004 0.000 0.175 97 G HA3 0.389 4.351 3.960 0.004 0.000 0.175 97 G C 0.390 175.251 174.900 -0.065 0.000 1.112 97 G CA 0.089 45.151 45.100 -0.064 0.000 0.821 97 G HN 0.133 nan 8.290 nan 0.000 0.636 98 T N -2.054 112.472 114.554 -0.045 0.000 2.975 98 T HA 0.134 4.486 4.350 0.004 0.000 0.261 98 T C 1.138 175.827 174.700 -0.017 0.000 0.984 98 T CA 1.182 63.267 62.100 -0.025 0.000 0.911 98 T CB 0.419 69.280 68.868 -0.011 0.000 1.127 98 T HN 0.400 nan 8.240 nan 0.000 0.514 99 D N 1.601 121.984 120.400 -0.027 0.000 2.347 99 D HA -0.016 4.626 4.640 0.004 0.000 0.213 99 D C 0.335 176.641 176.300 0.011 0.000 0.985 99 D CA 0.016 54.012 54.000 -0.007 0.000 0.879 99 D CB -0.735 40.060 40.800 -0.008 0.000 0.919 99 D HN 0.237 nan 8.370 nan 0.000 0.526 100 N N 1.343 120.031 118.700 -0.019 0.000 2.735 100 N HA -0.162 4.581 4.740 0.004 0.000 0.248 100 N C 0.004 175.613 175.510 0.165 0.000 1.083 100 N CA 1.201 54.300 53.050 0.081 0.000 0.703 100 N CB -1.553 37.056 38.487 0.203 0.000 1.005 100 N HN 0.617 nan 8.380 nan 0.000 0.550 101 D N -1.494 118.934 120.400 0.047 0.000 2.323 101 D HA -0.093 4.550 4.640 0.004 0.000 0.209 101 D C 0.714 177.112 176.300 0.163 0.000 0.973 101 D CA 0.283 54.339 54.000 0.092 0.000 0.874 101 D CB -0.366 40.456 40.800 0.036 0.000 0.930 101 D HN 0.509 nan 8.370 nan 0.000 0.521 102 Y N 0.230 120.542 120.300 0.019 0.000 4.324 102 Y HA -0.291 4.262 4.550 0.005 0.000 0.224 102 Y C 0.645 176.565 175.900 0.033 0.000 1.113 102 Y CA 0.848 58.964 58.100 0.027 0.000 1.887 102 Y CB -2.402 36.073 38.460 0.025 0.000 1.602 102 Y HN 0.364 nan 8.280 nan 0.000 0.654 103 N N -1.814 116.928 118.700 0.070 0.000 2.204 103 N HA 0.061 4.803 4.740 0.004 0.000 0.219 103 N C 0.659 176.204 175.510 0.057 0.000 1.151 103 N CA 0.581 53.672 53.050 0.069 0.000 0.867 103 N CB 0.173 38.686 38.487 0.042 0.000 1.043 103 N HN 0.226 nan 8.380 nan 0.000 0.516 104 D N 1.044 121.459 120.400 0.025 0.000 2.117 104 D HA 0.006 4.648 4.640 0.004 0.000 0.198 104 D C 0.192 176.530 176.300 0.063 0.000 0.982 104 D CA 1.124 55.137 54.000 0.022 0.000 0.828 104 D CB 0.134 40.920 40.800 -0.022 0.000 0.967 104 D HN 0.477 nan 8.370 nan 0.000 0.464 105 A N 0.524 123.395 122.820 0.085 0.000 2.343 105 A HA 0.544 4.866 4.320 0.004 0.000 0.308 105 A C -0.732 176.955 177.584 0.171 0.000 1.092 105 A CA -0.538 51.580 52.037 0.135 0.000 0.751 105 A CB 1.926 21.003 19.000 0.128 0.000 1.203 105 A HN -0.079 nan 8.150 nan 0.000 0.452 106 V N 2.979 123.035 119.914 0.237 0.000 2.459 106 V HA 0.533 4.655 4.120 0.004 0.000 0.295 106 V C -0.414 175.902 176.094 0.370 0.000 1.029 106 V CA -0.436 62.024 62.300 0.267 0.000 0.874 106 V CB 1.583 33.531 31.823 0.208 0.000 0.985 106 V HN 0.668 nan 8.190 nan 0.000 0.438 107 V N 5.424 125.522 119.914 0.306 0.000 2.540 107 V HA 0.552 4.674 4.120 0.004 0.000 0.302 107 V C -0.417 175.854 176.094 0.296 0.000 1.035 107 V CA -0.636 61.849 62.300 0.308 0.000 0.873 107 V CB 2.079 34.065 31.823 0.272 0.000 0.992 107 V HN 0.574 nan 8.190 nan 0.000 0.428 108 V N 6.151 126.254 119.914 0.315 0.000 2.409 108 V HA 0.536 4.658 4.120 0.004 0.000 0.291 108 V C -0.303 175.944 176.094 0.255 0.000 1.020 108 V CA -0.379 62.092 62.300 0.284 0.000 0.848 108 V CB 1.826 33.864 31.823 0.359 0.000 0.990 108 V HN 0.696 nan 8.190 nan 0.000 0.430 109 I N 6.294 126.983 120.570 0.199 0.000 2.404 109 I HA 0.525 4.697 4.170 0.004 0.000 0.293 109 I C -0.428 175.814 176.117 0.208 0.000 0.992 109 I CA -0.354 61.087 61.300 0.235 0.000 1.149 109 I CB 1.748 39.819 38.000 0.118 0.000 1.315 109 I HN 0.772 nan 8.210 nan 0.000 0.446 110 N N 6.287 125.135 118.700 0.247 0.000 2.242 110 N HA 0.540 5.282 4.740 0.004 0.000 0.292 110 N C -1.720 173.935 175.510 0.242 0.000 1.125 110 N CA -0.712 52.345 53.050 0.012 0.000 0.783 110 N CB 2.429 40.814 38.487 -0.171 0.000 1.558 110 N HN 0.745 nan 8.380 nan 0.000 0.472 111 W N -0.255 120.952 121.300 -0.155 0.000 3.066 111 W HA 0.663 5.324 4.660 0.001 0.000 0.330 111 W C -3.147 173.297 176.519 -0.125 0.000 1.253 111 W CA -1.482 55.819 57.345 -0.072 0.000 1.187 111 W CB 0.380 29.844 29.460 0.007 0.000 1.434 111 W HN 0.311 nan 8.180 nan 0.000 0.572 112 P HA 0.341 nan 4.420 nan 0.000 0.276 112 P C -0.623 176.739 177.300 0.103 0.000 1.261 112 P CA -0.071 63.163 63.100 0.222 0.000 0.800 112 P CB 1.676 33.470 31.700 0.157 0.000 1.066 113 L N -0.809 120.481 121.223 0.111 0.000 2.347 113 L HA 0.738 5.080 4.340 0.004 0.000 0.268 113 L C 1.056 177.949 176.870 0.039 0.000 1.019 113 L CA -0.452 54.425 54.840 0.061 0.000 0.806 113 L CB 0.684 42.779 42.059 0.060 0.000 1.339 113 L HN 0.762 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925