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 1w8h_1_B 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 18.989 19.000 -0.019 0.000 0.831 2 T N 3.022 117.554 114.554 -0.037 0.000 2.940 2 T HA 0.426 4.778 4.350 0.004 0.000 0.309 2 T C -0.070 174.585 174.700 -0.076 0.000 1.056 2 T CA 0.404 62.471 62.100 -0.054 0.000 1.137 2 T CB 0.158 68.987 68.868 -0.065 0.000 0.976 2 T HN 0.534 nan 8.240 nan 0.000 0.547 3 Q N 0.516 120.265 119.800 -0.084 0.000 2.484 3 Q HA 0.532 4.874 4.340 0.004 0.000 0.285 3 Q C 0.945 176.841 176.000 -0.174 0.000 1.097 3 Q CA -0.484 55.253 55.803 -0.109 0.000 0.802 3 Q CB 1.935 30.654 28.738 -0.032 0.000 1.444 3 Q HN 0.961 nan 8.270 nan 0.000 0.429 4 G N -0.104 108.532 108.800 -0.274 0.000 2.155 4 G HA2 -0.234 3.728 3.960 0.004 0.000 0.257 4 G HA3 -0.234 3.728 3.960 0.004 0.000 0.257 4 G C -0.208 174.331 174.900 -0.601 0.000 0.983 4 G CA 0.444 45.357 45.100 -0.312 0.000 0.676 4 G HN 0.295 nan 8.290 nan 0.000 0.528 5 V N 0.331 119.756 119.914 -0.814 0.000 2.448 5 V HA 0.823 4.946 4.120 0.004 0.000 0.295 5 V C -0.419 175.176 176.094 -0.831 0.000 1.025 5 V CA -0.727 61.208 62.300 -0.608 0.000 0.859 5 V CB 1.378 33.030 31.823 -0.285 0.000 0.988 5 V HN 0.243 nan 8.190 nan 0.000 0.431 6 F N 1.007 120.935 119.950 -0.037 0.000 2.569 6 F HA 0.521 5.054 4.527 0.010 0.000 0.312 6 F C 0.393 176.134 175.800 -0.098 0.000 1.109 6 F CA -0.702 57.278 58.000 -0.034 0.000 0.919 6 F CB 2.160 41.152 39.000 -0.014 0.000 1.211 6 F HN 0.254 nan 8.300 nan 0.000 0.446 7 T N 4.678 119.297 114.554 0.108 0.000 2.738 7 T HA 0.560 4.912 4.350 0.004 0.000 0.298 7 T C -0.206 174.453 174.700 -0.068 0.000 0.962 7 T CA -0.296 61.801 62.100 -0.004 0.000 0.972 7 T CB 0.220 69.095 68.868 0.012 0.000 0.928 7 T HN 0.169 nan 8.240 nan 0.000 0.474 8 L N 5.549 126.610 121.223 -0.271 0.000 2.400 8 L HA 0.532 4.874 4.340 0.004 0.000 0.264 8 L C -1.846 174.845 176.870 -0.298 0.000 1.061 8 L CA -2.346 52.170 54.840 -0.540 0.000 0.799 8 L CB 0.041 41.490 42.059 -1.016 0.000 1.240 8 L HN 0.356 nan 8.230 nan 0.000 0.461 9 P HA 0.090 nan 4.420 nan 0.000 0.266 9 P C -0.979 176.236 177.300 -0.142 0.000 1.195 9 P CA -0.347 62.678 63.100 -0.124 0.000 0.768 9 P CB 0.335 32.004 31.700 -0.052 0.000 0.838 10 A N 3.155 125.929 122.820 -0.077 0.000 2.425 10 A HA 0.092 4.415 4.320 0.004 0.000 0.242 10 A C 0.875 178.433 177.584 -0.044 0.000 1.077 10 A CA -0.198 51.804 52.037 -0.059 0.000 0.781 10 A CB -0.681 18.298 19.000 -0.034 0.000 1.020 10 A HN 0.720 nan 8.150 nan 0.000 0.494 11 N N -0.110 118.573 118.700 -0.029 0.000 2.714 11 N HA -0.135 4.608 4.740 0.004 0.000 0.252 11 N C -0.580 174.925 175.510 -0.008 0.000 1.014 11 N CA 1.633 54.676 53.050 -0.011 0.000 0.735 11 N CB -1.139 37.343 38.487 -0.008 0.000 0.924 11 N HN 0.700 nan 8.380 nan 0.000 0.540 12 T N 0.545 115.093 114.554 -0.010 0.000 2.861 12 T HA 0.326 4.679 4.350 0.004 0.000 0.287 12 T C 0.484 175.216 174.700 0.052 0.000 1.003 12 T CA -0.687 61.412 62.100 -0.003 0.000 0.977 12 T CB 2.015 70.843 68.868 -0.068 0.000 0.996 12 T HN 0.044 nan 8.240 nan 0.000 0.448 13 R N 2.164 122.693 120.500 0.047 0.000 2.537 13 R HA 0.474 4.816 4.340 0.004 0.000 0.280 13 R C -0.561 175.824 176.300 0.141 0.000 1.058 13 R CA -0.009 56.108 56.100 0.027 0.000 1.057 13 R CB 0.238 30.535 30.300 -0.005 0.000 0.973 13 R HN 0.634 nan 8.270 nan 0.000 0.438 14 F N -1.786 118.165 119.950 0.002 0.000 2.599 14 F HA 0.650 5.178 4.527 0.001 0.000 0.311 14 F C -0.166 175.677 175.800 0.072 0.000 1.076 14 F CA -1.350 56.687 58.000 0.063 0.000 0.937 14 F CB 1.174 40.185 39.000 0.018 0.000 1.282 14 F HN 0.463 nan 8.300 nan 0.000 0.460 15 G N 0.962 109.900 108.800 0.230 0.000 2.367 15 G HA2 0.546 4.508 3.960 0.004 0.000 0.314 15 G HA3 0.546 4.508 3.960 0.004 0.000 0.314 15 G C -1.805 173.268 174.900 0.288 0.000 1.130 15 G CA -0.926 44.252 45.100 0.131 0.000 0.864 15 G HN 0.986 nan 8.290 nan 0.000 0.486 16 V N 1.619 121.665 119.914 0.220 0.000 2.638 16 V HA 0.829 4.951 4.120 0.004 0.000 0.306 16 V C -0.576 175.646 176.094 0.212 0.000 1.052 16 V CA -0.362 62.126 62.300 0.313 0.000 0.885 16 V CB 2.258 34.342 31.823 0.436 0.000 0.999 16 V HN 0.843 nan 8.190 nan 0.000 0.424 17 T N 5.801 120.433 114.554 0.131 0.000 2.916 17 T HA 0.821 5.173 4.350 0.004 0.000 0.298 17 T C -0.625 173.968 174.700 -0.178 0.000 1.031 17 T CA -0.080 61.937 62.100 -0.139 0.000 0.993 17 T CB 1.622 70.391 68.868 -0.165 0.000 1.045 17 T HN 1.165 nan 8.240 nan 0.000 0.454 18 A N 2.727 125.315 122.820 -0.387 0.000 2.365 18 A HA 0.927 5.249 4.320 0.004 0.000 0.318 18 A C -1.353 175.944 177.584 -0.479 0.000 1.091 18 A CA -0.686 51.223 52.037 -0.214 0.000 0.763 18 A CB 0.769 19.836 19.000 0.112 0.000 1.248 18 A HN 0.697 nan 8.150 nan 0.000 0.442 19 F N 0.686 120.659 119.950 0.038 0.000 2.546 19 F HA 0.733 5.261 4.527 0.001 0.000 0.320 19 F C 0.576 176.397 175.800 0.034 0.000 1.076 19 F CA -0.493 57.520 58.000 0.022 0.000 0.928 19 F CB 2.453 41.467 39.000 0.023 0.000 1.189 19 F HN 0.715 nan 8.300 nan 0.000 0.465 20 A N 1.727 124.668 122.820 0.202 0.000 2.350 20 A HA 0.734 5.056 4.320 0.004 0.000 0.324 20 A C -0.849 176.795 177.584 0.101 0.000 1.118 20 A CA -0.671 51.441 52.037 0.125 0.000 0.783 20 A CB 0.905 19.952 19.000 0.079 0.000 1.236 20 A HN 0.799 nan 8.150 nan 0.000 0.457 21 N N 1.073 119.816 118.700 0.072 0.000 2.716 21 N HA 0.331 5.074 4.740 0.004 0.000 0.245 21 N C -1.349 174.177 175.510 0.027 0.000 1.495 21 N CA 0.037 53.114 53.050 0.046 0.000 0.759 21 N CB 1.410 39.920 38.487 0.039 0.000 1.261 21 N HN 0.622 nan 8.380 nan 0.000 0.515 22 S N -0.607 115.107 115.700 0.024 0.000 2.565 22 S HA 0.185 4.657 4.470 0.004 0.000 0.274 22 S C 0.701 175.309 174.600 0.013 0.000 1.144 22 S CA -0.355 57.852 58.200 0.012 0.000 0.849 22 S CB 0.784 63.989 63.200 0.009 0.000 1.103 22 S HN 0.249 nan 8.310 nan 0.000 0.455 23 S N 1.743 117.447 115.700 0.007 0.000 2.489 23 S HA 0.228 4.701 4.470 0.004 0.000 0.228 23 S C 1.051 175.656 174.600 0.008 0.000 0.995 23 S CA 0.408 58.613 58.200 0.008 0.000 0.934 23 S CB -0.634 62.568 63.200 0.004 0.000 0.771 23 S HN 1.154 nan 8.310 nan 0.000 0.522 24 G N 1.202 110.006 108.800 0.007 0.000 2.415 24 G HA2 0.438 4.400 3.960 0.004 0.000 0.269 24 G HA3 0.438 4.400 3.960 0.004 0.000 0.269 24 G C -0.429 174.480 174.900 0.016 0.000 1.209 24 G CA -0.482 44.623 45.100 0.009 0.000 0.835 24 G HN 0.213 nan 8.290 nan 0.000 0.534 25 T N 3.025 117.590 114.554 0.018 0.000 2.853 25 T HA 0.125 4.478 4.350 0.004 0.000 0.298 25 T C 0.267 174.984 174.700 0.029 0.000 0.978 25 T CA 0.205 62.319 62.100 0.024 0.000 1.152 25 T CB 0.604 69.485 68.868 0.022 0.000 0.914 25 T HN 0.410 nan 8.240 nan 0.000 0.539 26 Q N 2.633 122.457 119.800 0.041 0.000 2.257 26 Q HA 0.364 4.706 4.340 0.004 0.000 0.255 26 Q C -0.253 175.784 176.000 0.062 0.000 0.920 26 Q CA -0.227 55.607 55.803 0.052 0.000 0.927 26 Q CB 1.557 30.335 28.738 0.067 0.000 1.229 26 Q HN 0.519 nan 8.270 nan 0.000 0.433 27 T N 1.907 116.494 114.554 0.055 0.000 2.786 27 T HA 0.453 4.805 4.350 0.004 0.000 0.283 27 T C -0.333 174.401 174.700 0.056 0.000 0.992 27 T CA -0.439 61.695 62.100 0.057 0.000 0.954 27 T CB 1.123 70.011 68.868 0.034 0.000 0.934 27 T HN 0.223 nan 8.240 nan 0.000 0.440 28 V N 5.213 125.170 119.914 0.071 0.000 2.384 28 V HA 0.465 4.587 4.120 0.004 0.000 0.287 28 V C -0.164 175.892 176.094 -0.064 0.000 1.020 28 V CA -1.027 61.303 62.300 0.052 0.000 0.850 28 V CB 1.487 33.404 31.823 0.157 0.000 0.987 28 V HN 0.762 nan 8.190 nan 0.000 0.436 29 N N 3.037 121.702 118.700 -0.058 0.000 2.362 29 N HA 0.586 5.328 4.740 0.004 0.000 0.298 29 N C -1.004 174.457 175.510 -0.082 0.000 1.048 29 N CA -0.335 52.652 53.050 -0.105 0.000 0.858 29 N CB 2.570 41.023 38.487 -0.057 0.000 1.218 29 N HN 0.381 nan 8.380 nan 0.000 0.488 30 V N 3.347 123.188 119.914 -0.122 0.000 2.378 30 V HA 0.421 4.543 4.120 0.004 0.000 0.288 30 V C 0.118 176.208 176.094 -0.006 0.000 1.016 30 V CA -0.737 61.545 62.300 -0.029 0.000 0.840 30 V CB 1.284 33.099 31.823 -0.013 0.000 0.994 30 V HN 0.396 nan 8.190 nan 0.000 0.431 31 L N 5.384 126.621 121.223 0.023 0.000 2.309 31 L HA 0.773 5.115 4.340 0.004 0.000 0.282 31 L C -0.548 176.350 176.870 0.047 0.000 1.036 31 L CA -0.752 54.099 54.840 0.018 0.000 0.806 31 L CB 1.740 43.799 42.059 0.001 0.000 1.220 31 L HN 0.322 nan 8.230 nan 0.000 0.429 32 V N 1.661 121.601 119.914 0.045 0.000 2.789 32 V HA 0.233 4.356 4.120 0.004 0.000 0.311 32 V C -0.125 175.980 176.094 0.020 0.000 1.073 32 V CA -1.063 61.268 62.300 0.052 0.000 0.921 32 V CB 1.955 33.839 31.823 0.102 0.000 1.009 32 V HN 1.007 nan 8.190 nan 0.000 0.426 33 N N 4.376 123.081 118.700 0.008 0.000 2.722 33 N HA -0.285 4.457 4.740 0.004 0.000 0.274 33 N C 0.253 175.759 175.510 -0.006 0.000 0.987 33 N CA 0.708 53.756 53.050 -0.004 0.000 0.817 33 N CB -0.932 37.552 38.487 -0.004 0.000 0.921 33 N HN 0.882 nan 8.380 nan 0.000 0.565 34 N N -1.291 117.404 118.700 -0.008 0.000 2.681 34 N HA -0.185 4.557 4.740 0.004 0.000 0.250 34 N C -0.870 174.635 175.510 -0.009 0.000 1.133 34 N CA 1.667 54.711 53.050 -0.011 0.000 0.732 34 N CB -0.663 37.816 38.487 -0.013 0.000 1.107 34 N HN 0.783 nan 8.380 nan 0.000 0.559 35 E N -0.505 119.692 120.200 -0.006 0.000 2.266 35 E HA 0.302 4.654 4.350 0.004 0.000 0.268 35 E C -0.535 176.059 176.600 -0.011 0.000 0.879 35 E CA -0.606 55.788 56.400 -0.009 0.000 0.762 35 E CB 1.247 30.942 29.700 -0.008 0.000 1.199 35 E HN -0.089 nan 8.360 nan 0.000 0.422 36 T N 1.744 116.287 114.554 -0.019 0.000 2.829 36 T HA 0.130 4.482 4.350 0.004 0.000 0.293 36 T C 0.662 175.341 174.700 -0.035 0.000 0.970 36 T CA 0.308 62.389 62.100 -0.032 0.000 1.168 36 T CB 0.667 69.511 68.868 -0.040 0.000 0.911 36 T HN 0.619 nan 8.240 nan 0.000 0.535 37 A N 2.739 125.535 122.820 -0.041 0.000 2.192 37 A HA 0.731 5.054 4.320 0.004 0.000 0.208 37 A C 0.921 178.454 177.584 -0.085 0.000 1.220 37 A CA 0.341 52.352 52.037 -0.043 0.000 0.900 37 A CB 0.495 19.487 19.000 -0.013 0.000 0.937 37 A HN 0.953 nan 8.150 nan 0.000 0.487 38 A N -1.234 121.496 122.820 -0.151 0.000 2.574 38 A HA 0.660 4.982 4.320 0.004 0.000 0.297 38 A C -0.820 176.527 177.584 -0.394 0.000 1.062 38 A CA -0.262 51.613 52.037 -0.269 0.000 0.686 38 A CB 0.920 19.699 19.000 -0.368 0.000 1.285 38 A HN 0.099 nan 8.150 nan 0.000 0.403 39 T N 1.846 116.174 114.554 -0.377 0.000 2.879 39 T HA 0.662 5.015 4.350 0.004 0.000 0.290 39 T C -1.398 173.193 174.700 -0.182 0.000 0.993 39 T CA -0.039 61.882 62.100 -0.298 0.000 0.975 39 T CB 0.351 69.154 68.868 -0.108 0.000 0.981 39 T HN 0.361 nan 8.240 nan 0.000 0.439 40 F N 1.440 121.394 119.950 0.006 0.000 2.508 40 F HA 0.763 5.291 4.527 0.003 0.000 0.325 40 F C 0.587 176.388 175.800 0.001 0.000 1.090 40 F CA -1.252 56.746 58.000 -0.003 0.000 0.945 40 F CB 1.991 40.984 39.000 -0.012 0.000 1.156 40 F HN 0.389 nan 8.300 nan 0.000 0.463 41 S N 0.425 116.239 115.700 0.190 0.000 2.540 41 S HA 0.938 5.410 4.470 0.004 0.000 0.275 41 S C -0.367 174.275 174.600 0.071 0.000 1.123 41 S CA -0.864 57.399 58.200 0.106 0.000 0.907 41 S CB 2.273 65.515 63.200 0.070 0.000 1.081 41 S HN 1.118 nan 8.310 nan 0.000 0.476 42 G N 0.993 109.825 108.800 0.054 0.000 2.338 42 G HA2 0.499 4.461 3.960 0.004 0.000 0.295 42 G HA3 0.499 4.461 3.960 0.004 0.000 0.295 42 G C -2.511 172.409 174.900 0.034 0.000 1.461 42 G CA -0.497 44.623 45.100 0.034 0.000 0.817 42 G HN 0.512 nan 8.290 nan 0.000 0.556 43 Q N 0.047 119.863 119.800 0.026 0.000 2.323 43 Q HA 0.724 5.067 4.340 0.004 0.000 0.271 43 Q C -1.376 174.639 176.000 0.026 0.000 1.048 43 Q CA -0.658 55.161 55.803 0.027 0.000 0.792 43 Q CB 1.956 30.706 28.738 0.021 0.000 1.280 43 Q HN 1.000 nan 8.270 nan 0.000 0.441 44 S N 1.338 117.057 115.700 0.032 0.000 2.537 44 S HA 0.456 4.928 4.470 0.004 0.000 0.271 44 S C -0.231 174.389 174.600 0.034 0.000 1.148 44 S CA 0.039 58.259 58.200 0.033 0.000 0.868 44 S CB 1.218 64.444 63.200 0.044 0.000 1.115 44 S HN 0.649 nan 8.310 nan 0.000 0.461 45 T N 0.489 115.059 114.554 0.027 0.000 3.134 45 T HA 0.320 4.672 4.350 0.004 0.000 0.260 45 T C 0.336 175.050 174.700 0.024 0.000 1.027 45 T CA -0.155 61.959 62.100 0.023 0.000 0.913 45 T CB -0.376 68.501 68.868 0.015 0.000 1.046 45 T HN 0.384 nan 8.240 nan 0.000 0.553 46 N N 2.050 120.768 118.700 0.031 0.000 2.497 46 N HA 0.224 4.966 4.740 0.004 0.000 0.284 46 N C 0.185 175.722 175.510 0.046 0.000 1.459 46 N CA -0.325 52.742 53.050 0.029 0.000 0.899 46 N CB -0.633 37.867 38.487 0.023 0.000 1.316 46 N HN 0.397 nan 8.380 nan 0.000 0.500 47 N N -0.442 118.298 118.700 0.066 0.000 2.782 47 N HA -0.208 4.534 4.740 0.004 0.000 0.251 47 N C -0.573 175.058 175.510 0.202 0.000 1.101 47 N CA 0.493 53.612 53.050 0.115 0.000 0.764 47 N CB -0.807 37.700 38.487 0.033 0.000 1.122 47 N HN 0.370 nan 8.380 nan 0.000 0.561 48 A N 0.378 123.277 122.820 0.131 0.000 2.531 48 A HA 0.278 4.600 4.320 0.004 0.000 0.236 48 A C 0.832 178.469 177.584 0.089 0.000 1.062 48 A CA 0.158 52.253 52.037 0.097 0.000 0.760 48 A CB 0.562 19.589 19.000 0.044 0.000 0.995 48 A HN 0.191 nan 8.150 nan 0.000 0.501 49 V N 4.578 124.494 119.914 0.002 0.000 2.421 49 V HA 0.025 4.148 4.120 0.004 0.000 0.271 49 V C 1.379 177.351 176.094 -0.204 0.000 1.031 49 V CA 0.946 63.112 62.300 -0.222 0.000 1.032 49 V CB 0.057 31.721 31.823 -0.265 0.000 1.009 49 V HN 0.795 nan 8.190 nan 0.000 0.477 50 I N 2.238 122.670 120.570 -0.229 0.000 3.603 50 I HA 0.614 4.786 4.170 0.004 0.000 0.297 50 I C 0.833 176.775 176.117 -0.292 0.000 1.269 50 I CA 0.450 61.653 61.300 -0.161 0.000 1.361 50 I CB 0.239 38.213 38.000 -0.044 0.000 1.063 50 I HN 0.610 nan 8.210 nan 0.000 0.448 51 G N -0.222 108.205 108.800 -0.622 0.000 2.519 51 G HA2 0.478 4.440 3.960 0.004 0.000 0.292 51 G HA3 0.478 4.440 3.960 0.004 0.000 0.292 51 G C -1.485 172.586 174.900 -1.383 0.000 1.507 51 G CA -0.204 44.195 45.100 -1.168 0.000 0.806 51 G HN 0.004 nan 8.290 nan 0.000 0.523 52 T N -0.752 113.178 114.554 -1.042 0.000 2.932 52 T HA 0.677 5.029 4.350 0.004 0.000 0.318 52 T C -1.550 173.082 174.700 -0.113 0.000 1.265 52 T CA -0.318 61.484 62.100 -0.497 0.000 1.036 52 T CB 2.132 70.817 68.868 -0.304 0.000 1.209 52 T HN 0.947 nan 8.240 nan 0.000 0.484 53 Q N 1.654 121.511 119.800 0.095 0.000 2.575 53 Q HA 0.684 5.027 4.340 0.004 0.000 0.290 53 Q C -2.036 173.957 176.000 -0.011 0.000 0.963 53 Q CA -0.581 55.283 55.803 0.101 0.000 0.783 53 Q CB 2.051 30.928 28.738 0.232 0.000 1.467 53 Q HN 0.537 nan 8.270 nan 0.000 0.402 54 V N 3.375 123.238 119.914 -0.085 0.000 2.398 54 V HA 0.646 4.769 4.120 0.004 0.000 0.286 54 V C -0.359 175.561 176.094 -0.290 0.000 1.026 54 V CA -0.449 61.736 62.300 -0.192 0.000 0.868 54 V CB 1.150 32.903 31.823 -0.118 0.000 0.982 54 V HN 0.697 nan 8.190 nan 0.000 0.443 55 L N 3.408 124.274 121.223 -0.595 0.000 2.303 55 L HA 0.643 4.985 4.340 0.004 0.000 0.256 55 L C -0.353 176.208 176.870 -0.515 0.000 1.034 55 L CA -0.757 53.737 54.840 -0.577 0.000 0.832 55 L CB 2.271 43.919 42.059 -0.685 0.000 1.403 55 L HN 0.544 nan 8.230 nan 0.000 0.419 56 N N -0.254 118.336 118.700 -0.185 0.000 2.400 56 N HA 0.125 4.868 4.740 0.004 0.000 0.288 56 N C 0.538 176.141 175.510 0.156 0.000 1.024 56 N CA -0.105 52.938 53.050 -0.011 0.000 0.894 56 N CB 2.030 40.506 38.487 -0.018 0.000 1.173 56 N HN 0.688 nan 8.380 nan 0.000 0.487 57 S N 1.913 117.743 115.700 0.217 0.000 2.515 57 S HA 0.137 4.610 4.470 0.004 0.000 0.231 57 S C 1.154 175.776 174.600 0.038 0.000 0.987 57 S CA 0.507 58.796 58.200 0.148 0.000 0.936 57 S CB -0.703 62.458 63.200 -0.065 0.000 0.766 57 S HN 1.039 nan 8.310 nan 0.000 0.528 58 G N 0.892 109.709 108.800 0.028 0.000 2.750 58 G HA2 -0.283 3.679 3.960 0.004 0.000 0.228 58 G HA3 -0.283 3.679 3.960 0.004 0.000 0.228 58 G C 0.577 175.470 174.900 -0.011 0.000 1.367 58 G CA 0.162 45.267 45.100 0.007 0.000 0.871 58 G HN 0.767 nan 8.290 nan 0.000 0.560 59 S N -0.601 115.093 115.700 -0.011 0.000 2.359 59 S HA -0.164 4.308 4.470 0.004 0.000 0.224 59 S C 2.733 177.321 174.600 -0.021 0.000 1.035 59 S CA 2.933 61.125 58.200 -0.014 0.000 1.018 59 S CB -0.557 62.637 63.200 -0.011 0.000 0.876 59 S HN 2.147 nan 8.310 nan 0.000 0.448 60 S N -0.481 115.205 115.700 -0.024 0.000 2.496 60 S HA 0.318 4.790 4.470 0.004 0.000 0.224 60 S C 1.770 176.341 174.600 -0.048 0.000 0.996 60 S CA 0.975 59.157 58.200 -0.030 0.000 0.927 60 S CB -0.600 62.584 63.200 -0.028 0.000 0.774 60 S HN 1.385 nan 8.310 nan 0.000 0.524 61 G N 1.622 110.384 108.800 -0.063 0.000 2.196 61 G HA2 -0.356 3.606 3.960 0.004 0.000 0.268 61 G HA3 -0.356 3.606 3.960 0.004 0.000 0.268 61 G C 0.017 174.838 174.900 -0.132 0.000 0.975 61 G CA 0.623 45.654 45.100 -0.114 0.000 0.648 61 G HN 0.762 nan 8.290 nan 0.000 0.538 62 K N 0.576 120.928 120.400 -0.081 0.000 2.349 62 K HA 0.487 4.809 4.320 0.004 0.000 0.288 62 K C -0.291 176.266 176.600 -0.073 0.000 1.058 62 K CA -0.366 55.878 56.287 -0.071 0.000 0.953 62 K CB 0.657 33.128 32.500 -0.048 0.000 0.997 62 K HN 0.044 nan 8.250 nan 0.000 0.477 63 V N 4.901 124.765 119.914 -0.083 0.000 2.540 63 V HA 0.256 4.378 4.120 0.004 0.000 0.302 63 V C -0.584 175.517 176.094 0.010 0.000 1.035 63 V CA -0.785 61.478 62.300 -0.062 0.000 0.873 63 V CB 1.518 33.188 31.823 -0.255 0.000 0.992 63 V HN 0.821 nan 8.190 nan 0.000 0.428 64 Q N 3.154 122.964 119.800 0.017 0.000 2.340 64 Q HA 0.698 5.040 4.340 0.004 0.000 0.268 64 Q C -1.779 174.251 176.000 0.049 0.000 1.031 64 Q CA -0.503 55.298 55.803 -0.002 0.000 0.804 64 Q CB 2.359 31.076 28.738 -0.034 0.000 1.286 64 Q HN 0.581 nan 8.270 nan 0.000 0.448 65 V N 4.239 124.196 119.914 0.071 0.000 2.394 65 V HA 0.375 4.497 4.120 0.004 0.000 0.282 65 V C -0.565 175.562 176.094 0.055 0.000 1.031 65 V CA -0.449 61.910 62.300 0.099 0.000 0.881 65 V CB 1.527 33.465 31.823 0.192 0.000 0.982 65 V HN 0.817 nan 8.190 nan 0.000 0.451 66 Q N 3.246 123.070 119.800 0.041 0.000 2.375 66 Q HA 0.772 5.114 4.340 0.004 0.000 0.271 66 Q C -1.531 174.493 176.000 0.040 0.000 1.074 66 Q CA -0.745 55.076 55.803 0.030 0.000 0.808 66 Q CB 3.100 31.843 28.738 0.009 0.000 1.327 66 Q HN 0.539 nan 8.270 nan 0.000 0.441 67 V N 1.480 121.420 119.914 0.044 0.000 2.588 67 V HA 0.665 4.787 4.120 0.004 0.000 0.304 67 V C -0.630 175.484 176.094 0.033 0.000 1.042 67 V CA -0.571 61.759 62.300 0.049 0.000 0.877 67 V CB 1.838 33.702 31.823 0.068 0.000 0.996 67 V HN 0.915 nan 8.190 nan 0.000 0.425 68 S N 3.374 119.091 115.700 0.029 0.000 2.569 68 S HA 0.905 5.377 4.470 0.004 0.000 0.280 68 S C -1.309 173.302 174.600 0.019 0.000 1.111 68 S CA -0.756 57.456 58.200 0.019 0.000 0.887 68 S CB 2.253 65.461 63.200 0.013 0.000 1.095 68 S HN 0.498 nan 8.310 nan 0.000 0.476 69 V N 2.765 122.686 119.914 0.012 0.000 2.569 69 V HA 0.486 4.608 4.120 0.004 0.000 0.301 69 V C -0.599 175.500 176.094 0.007 0.000 1.044 69 V CA -0.886 61.421 62.300 0.011 0.000 0.874 69 V CB 1.158 32.984 31.823 0.005 0.000 1.002 69 V HN 1.049 nan 8.190 nan 0.000 0.424 70 N N 3.836 122.541 118.700 0.008 0.000 2.721 70 N HA -0.222 4.520 4.740 0.004 0.000 0.249 70 N C 1.212 176.725 175.510 0.005 0.000 1.072 70 N CA 1.648 54.701 53.050 0.006 0.000 0.710 70 N CB -1.023 37.467 38.487 0.004 0.000 0.993 70 N HN 1.629 nan 8.380 nan 0.000 0.547 71 G N -1.128 107.675 108.800 0.006 0.000 2.179 71 G HA2 -0.370 3.593 3.960 0.004 0.000 0.260 71 G HA3 -0.370 3.593 3.960 0.004 0.000 0.260 71 G C 0.058 174.960 174.900 0.004 0.000 0.977 71 G CA 0.599 45.702 45.100 0.005 0.000 0.641 71 G HN 0.573 nan 8.290 nan 0.000 0.533 72 R N 0.830 121.332 120.500 0.004 0.000 2.294 72 R HA 0.453 4.796 4.340 0.004 0.000 0.319 72 R C -2.761 173.542 176.300 0.004 0.000 0.984 72 R CA -1.955 54.147 56.100 0.003 0.000 0.861 72 R CB 1.349 31.649 30.300 0.000 0.000 1.104 72 R HN 0.060 nan 8.270 nan 0.000 0.451 73 P HA 0.005 nan 4.420 nan 0.000 0.267 73 P C -0.606 176.700 177.300 0.010 0.000 1.209 73 P CA 0.331 63.437 63.100 0.010 0.000 0.763 73 P CB 0.756 32.462 31.700 0.010 0.000 0.816 74 S N 1.864 117.572 115.700 0.013 0.000 2.592 74 S HA 0.120 4.592 4.470 0.004 0.000 0.271 74 S C 0.077 174.694 174.600 0.028 0.000 1.326 74 S CA -0.296 57.907 58.200 0.006 0.000 1.024 74 S CB 0.215 63.417 63.200 0.004 0.000 0.921 74 S HN 0.463 nan 8.310 nan 0.000 0.527 75 D N 1.282 121.698 120.400 0.028 0.000 2.312 75 D HA 0.330 4.973 4.640 0.004 0.000 0.252 75 D C -0.711 175.707 176.300 0.197 0.000 1.150 75 D CA -0.053 54.011 54.000 0.107 0.000 0.870 75 D CB 0.320 41.209 40.800 0.148 0.000 1.153 75 D HN 0.271 nan 8.370 nan 0.000 0.457 76 L N 3.360 124.688 121.223 0.175 0.000 2.334 76 L HA 0.636 4.978 4.340 0.004 0.000 0.272 76 L C -0.296 176.668 176.870 0.156 0.000 1.020 76 L CA -1.264 53.684 54.840 0.181 0.000 0.812 76 L CB 1.634 43.754 42.059 0.102 0.000 1.264 76 L HN 0.260 nan 8.230 nan 0.000 0.439 77 V N -0.791 119.210 119.914 0.145 0.000 2.876 77 V HA 0.948 5.071 4.120 0.004 0.000 0.312 77 V C -0.374 175.779 176.094 0.097 0.000 1.085 77 V CA -0.508 61.819 62.300 0.046 0.000 0.945 77 V CB 1.618 33.389 31.823 -0.086 0.000 1.017 77 V HN 0.911 nan 8.190 nan 0.000 0.428 78 S N 1.230 116.984 115.700 0.090 0.000 2.588 78 S HA 1.012 5.485 4.470 0.004 0.000 0.269 78 S C -0.671 174.040 174.600 0.185 0.000 1.157 78 S CA -0.196 58.118 58.200 0.191 0.000 0.824 78 S CB 1.599 64.946 63.200 0.246 0.000 1.126 78 S HN 2.658 nan 8.310 nan 0.000 0.464 79 A N 0.614 123.596 122.820 0.270 0.000 2.601 79 A HA 0.787 5.109 4.320 0.004 0.000 0.291 79 A C -1.636 176.090 177.584 0.237 0.000 1.075 79 A CA -0.680 51.493 52.037 0.225 0.000 0.671 79 A CB 1.539 20.603 19.000 0.107 0.000 1.277 79 A HN 0.993 nan 8.150 nan 0.000 0.417 80 Q N 0.564 120.478 119.800 0.190 0.000 2.342 80 Q HA 0.725 5.068 4.340 0.004 0.000 0.267 80 Q C -1.806 174.226 176.000 0.053 0.000 1.038 80 Q CA -0.620 55.240 55.803 0.094 0.000 0.832 80 Q CB 2.024 30.855 28.738 0.155 0.000 1.323 80 Q HN 0.700 nan 8.270 nan 0.000 0.448 81 V N 4.828 124.756 119.914 0.023 0.000 2.789 81 V HA 0.549 4.671 4.120 0.004 0.000 0.311 81 V C -0.676 175.424 176.094 0.010 0.000 1.073 81 V CA -0.668 61.648 62.300 0.026 0.000 0.921 81 V CB 2.054 33.890 31.823 0.021 0.000 1.009 81 V HN 0.728 nan 8.190 nan 0.000 0.426 82 I N 5.062 125.628 120.570 -0.007 0.000 2.447 82 I HA 0.490 4.663 4.170 0.004 0.000 0.287 82 I C -0.831 175.281 176.117 -0.009 0.000 1.023 82 I CA -0.425 60.846 61.300 -0.049 0.000 1.083 82 I CB 1.793 39.754 38.000 -0.065 0.000 1.245 82 I HN 0.301 nan 8.210 nan 0.000 0.434 83 L N 4.656 125.881 121.223 0.003 0.000 2.325 83 L HA 0.364 4.706 4.340 0.004 0.000 0.278 83 L C 1.150 178.013 176.870 -0.011 0.000 1.023 83 L CA -0.584 54.266 54.840 0.016 0.000 0.811 83 L CB 1.599 43.699 42.059 0.068 0.000 1.249 83 L HN 0.720 nan 8.230 nan 0.000 0.431 84 T N 2.199 116.750 114.554 -0.006 0.000 3.703 84 T HA -0.281 4.071 4.350 0.004 0.000 0.363 84 T C 0.947 175.637 174.700 -0.016 0.000 0.761 84 T CA 1.316 63.410 62.100 -0.009 0.000 1.855 84 T CB -1.235 67.629 68.868 -0.007 0.000 1.827 84 T HN 0.890 nan 8.240 nan 0.000 0.732 85 N N -0.686 118.003 118.700 -0.020 0.000 2.741 85 N HA -0.199 4.543 4.740 0.004 0.000 0.250 85 N C 0.254 175.746 175.510 -0.029 0.000 1.115 85 N CA 2.233 55.272 53.050 -0.018 0.000 0.724 85 N CB -0.746 37.738 38.487 -0.006 0.000 1.090 85 N HN 0.914 nan 8.380 nan 0.000 0.558 86 E N -1.313 118.853 120.200 -0.057 0.000 3.027 86 E HA 0.256 4.608 4.350 0.004 0.000 0.221 86 E C -0.640 175.863 176.600 -0.161 0.000 1.070 86 E CA -0.029 56.327 56.400 -0.073 0.000 1.705 86 E CB -0.139 29.532 29.700 -0.048 0.000 1.998 86 E HN 0.199 nan 8.360 nan 0.000 0.976 87 L N 2.769 123.880 121.223 -0.186 0.000 2.265 87 L HA 0.521 4.863 4.340 0.004 0.000 0.288 87 L C -1.157 175.429 176.870 -0.475 0.000 1.058 87 L CA -0.115 54.532 54.840 -0.321 0.000 0.809 87 L CB 0.854 42.786 42.059 -0.211 0.000 1.179 87 L HN 0.093 nan 8.230 nan 0.000 0.429 88 N N 5.295 123.480 118.700 -0.858 0.000 2.362 88 N HA 0.435 5.177 4.740 0.004 0.000 0.298 88 N C -1.514 173.322 175.510 -1.122 0.000 1.048 88 N CA -0.243 52.151 53.050 -1.094 0.000 0.858 88 N CB 1.481 38.668 38.487 -2.168 0.000 1.218 88 N HN 0.373 nan 8.380 nan 0.000 0.488 89 F N 0.794 120.437 119.950 -0.512 0.000 2.507 89 F HA 0.529 5.042 4.527 -0.023 0.000 0.325 89 F C 0.159 175.777 175.800 -0.303 0.000 1.116 89 F CA -0.890 56.924 58.000 -0.310 0.000 0.930 89 F CB 1.768 40.663 39.000 -0.176 0.000 1.146 89 F HN 0.343 nan 8.300 nan 0.000 0.447 90 A N 5.090 127.827 122.820 -0.139 0.000 2.304 90 A HA 0.866 5.188 4.320 0.004 0.000 0.314 90 A C -1.225 176.201 177.584 -0.262 0.000 1.187 90 A CA -0.557 51.179 52.037 -0.501 0.000 0.810 90 A CB 0.655 18.897 19.000 -1.263 0.000 1.183 90 A HN 0.794 nan 8.150 nan 0.000 0.487 91 L N 2.820 124.004 121.223 -0.066 0.000 2.346 91 L HA 0.709 5.052 4.340 0.004 0.000 0.276 91 L C -0.917 176.093 176.870 0.233 0.000 1.006 91 L CA -0.948 53.952 54.840 0.101 0.000 0.817 91 L CB 2.084 44.187 42.059 0.074 0.000 1.272 91 L HN 0.411 nan 8.230 nan 0.000 0.421 92 V N 1.420 121.474 119.914 0.235 0.000 2.638 92 V HA 0.749 4.871 4.120 0.004 0.000 0.306 92 V C 0.225 176.441 176.094 0.204 0.000 1.052 92 V CA -0.485 61.968 62.300 0.254 0.000 0.885 92 V CB 1.858 33.854 31.823 0.289 0.000 0.999 92 V HN 0.876 nan 8.190 nan 0.000 0.424 93 G N 2.297 111.214 108.800 0.195 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 0.260 0.000 1.210 93 G CA -0.344 44.886 45.100 0.216 0.000 0.969 93 G HN 1.038 nan 8.290 nan 0.000 0.484 94 S N -0.768 115.066 115.700 0.223 0.000 2.550 94 S HA 0.663 5.135 4.470 0.004 0.000 0.270 94 S C -1.479 173.053 174.600 -0.113 0.000 1.145 94 S CA -0.886 57.392 58.200 0.130 0.000 0.852 94 S CB 2.530 65.785 63.200 0.092 0.000 1.119 94 S HN 0.669 nan 8.310 nan 0.000 0.465 95 E N 0.783 120.791 120.200 -0.320 0.000 2.199 95 E HA 0.486 4.838 4.350 0.004 0.000 0.265 95 E C -0.779 175.680 176.600 -0.235 0.000 0.882 95 E CA -0.555 55.533 56.400 -0.520 0.000 0.759 95 E CB 1.410 30.396 29.700 -1.189 0.000 1.148 95 E HN 0.700 nan 8.360 nan 0.000 0.412 96 D N 2.444 122.751 120.400 -0.156 0.000 2.431 96 D HA 0.266 4.908 4.640 0.004 0.000 0.213 96 D C 0.622 176.881 176.300 -0.070 0.000 1.130 96 D CA 0.046 53.997 54.000 -0.082 0.000 0.834 96 D CB 0.513 41.287 40.800 -0.044 0.000 0.985 96 D HN 0.401 nan 8.370 nan 0.000 0.504 97 G N -0.390 108.354 108.800 -0.093 0.000 3.039 97 G HA2 0.398 4.360 3.960 0.004 0.000 0.202 97 G HA3 0.398 4.360 3.960 0.004 0.000 0.202 97 G C 0.293 175.156 174.900 -0.062 0.000 1.151 97 G CA 0.068 45.131 45.100 -0.062 0.000 0.836 97 G HN 0.112 nan 8.290 nan 0.000 0.598 98 T N -2.050 112.479 114.554 -0.042 0.000 3.043 98 T HA 0.155 4.507 4.350 0.004 0.000 0.272 98 T C 0.899 175.591 174.700 -0.012 0.000 0.990 98 T CA 1.113 63.200 62.100 -0.023 0.000 0.897 98 T CB 0.449 69.311 68.868 -0.010 0.000 1.111 98 T HN 0.405 nan 8.240 nan 0.000 0.529 99 D N 1.319 121.707 120.400 -0.021 0.000 2.339 99 D HA 0.019 4.661 4.640 0.004 0.000 0.217 99 D C 0.259 176.572 176.300 0.022 0.000 1.050 99 D CA -0.221 53.779 54.000 -0.000 0.000 0.856 99 D CB -0.739 40.059 40.800 -0.003 0.000 0.922 99 D HN 0.189 nan 8.370 nan 0.000 0.518 100 N N 1.716 120.419 118.700 0.005 0.000 2.716 100 N HA -0.172 4.570 4.740 0.004 0.000 0.250 100 N C 0.100 175.729 175.510 0.198 0.000 1.033 100 N CA 1.225 54.342 53.050 0.112 0.000 0.727 100 N CB -1.322 37.300 38.487 0.225 0.000 0.950 100 N HN 0.622 nan 8.380 nan 0.000 0.541 101 D N -1.535 118.907 120.400 0.071 0.000 2.333 101 D HA -0.108 4.534 4.640 0.004 0.000 0.208 101 D C 0.694 177.100 176.300 0.178 0.000 0.984 101 D CA 0.170 54.232 54.000 0.104 0.000 0.873 101 D CB -0.382 40.444 40.800 0.042 0.000 0.935 101 D HN 0.492 nan 8.370 nan 0.000 0.521 102 Y N 0.461 120.773 120.300 0.020 0.000 3.978 102 Y HA -0.296 4.256 4.550 0.004 0.000 0.219 102 Y C 0.663 176.584 175.900 0.035 0.000 1.153 102 Y CA 0.868 58.986 58.100 0.028 0.000 1.718 102 Y CB -2.385 36.091 38.460 0.027 0.000 1.541 102 Y HN 0.356 nan 8.280 nan 0.000 0.640 103 N N -1.874 116.873 118.700 0.078 0.000 2.204 103 N HA 0.046 4.788 4.740 0.004 0.000 0.219 103 N C 0.690 176.234 175.510 0.057 0.000 1.151 103 N CA 0.603 53.696 53.050 0.071 0.000 0.867 103 N CB 0.165 38.679 38.487 0.045 0.000 1.043 103 N HN 0.243 nan 8.380 nan 0.000 0.516 104 D N 1.004 121.420 120.400 0.025 0.000 2.117 104 D HA 0.005 4.647 4.640 0.004 0.000 0.198 104 D C 0.233 176.567 176.300 0.057 0.000 0.982 104 D CA 1.161 55.172 54.000 0.019 0.000 0.828 104 D CB 0.120 40.904 40.800 -0.026 0.000 0.967 104 D HN 0.472 nan 8.370 nan 0.000 0.464 105 A N 0.427 123.294 122.820 0.079 0.000 2.356 105 A HA 0.557 4.879 4.320 0.004 0.000 0.310 105 A C -0.787 176.894 177.584 0.163 0.000 1.075 105 A CA -0.538 51.575 52.037 0.126 0.000 0.746 105 A CB 2.053 21.126 19.000 0.121 0.000 1.221 105 A HN -0.076 nan 8.150 nan 0.000 0.443 106 V N 2.676 122.725 119.914 0.224 0.000 2.495 106 V HA 0.567 4.690 4.120 0.004 0.000 0.298 106 V C -0.517 175.784 176.094 0.346 0.000 1.031 106 V CA -0.457 61.999 62.300 0.260 0.000 0.871 106 V CB 1.607 33.561 31.823 0.220 0.000 0.988 106 V HN 0.688 nan 8.190 nan 0.000 0.432 107 V N 5.241 125.328 119.914 0.289 0.000 2.588 107 V HA 0.576 4.698 4.120 0.004 0.000 0.304 107 V C -0.488 175.768 176.094 0.271 0.000 1.042 107 V CA -0.652 61.817 62.300 0.282 0.000 0.877 107 V CB 2.104 34.082 31.823 0.259 0.000 0.996 107 V HN 0.572 nan 8.190 nan 0.000 0.425 108 V N 6.048 126.132 119.914 0.282 0.000 2.487 108 V HA 0.549 4.671 4.120 0.004 0.000 0.298 108 V C -0.380 175.855 176.094 0.236 0.000 1.028 108 V CA -0.379 62.076 62.300 0.258 0.000 0.860 108 V CB 1.847 33.865 31.823 0.326 0.000 0.991 108 V HN 0.714 nan 8.190 nan 0.000 0.427 109 I N 6.239 126.919 120.570 0.183 0.000 2.404 109 I HA 0.530 4.702 4.170 0.004 0.000 0.293 109 I C -0.405 175.831 176.117 0.198 0.000 0.992 109 I CA -0.284 61.148 61.300 0.221 0.000 1.149 109 I CB 1.753 39.816 38.000 0.106 0.000 1.315 109 I HN 0.790 nan 8.210 nan 0.000 0.446 110 N N 6.223 125.069 118.700 0.242 0.000 2.242 110 N HA 0.533 5.275 4.740 0.004 0.000 0.292 110 N C -1.747 173.918 175.510 0.258 0.000 1.125 110 N CA -0.721 52.341 53.050 0.020 0.000 0.783 110 N CB 2.402 40.768 38.487 -0.201 0.000 1.558 110 N HN 0.726 nan 8.380 nan 0.000 0.472 111 W N -0.297 120.911 121.300 -0.153 0.000 3.066 111 W HA 0.661 5.337 4.660 0.028 0.000 0.330 111 W C -3.130 173.311 176.519 -0.131 0.000 1.253 111 W CA -1.539 55.760 57.345 -0.076 0.000 1.187 111 W CB 0.364 29.827 29.460 0.005 0.000 1.434 111 W HN 0.303 nan 8.180 nan 0.000 0.572 112 P HA 0.275 nan 4.420 nan 0.000 0.274 112 P C -0.519 176.844 177.300 0.106 0.000 1.246 112 P CA -0.020 63.206 63.100 0.209 0.000 0.795 112 P CB 1.570 33.351 31.700 0.135 0.000 1.006 113 L N -0.412 120.879 121.223 0.113 0.000 2.397 113 L HA 0.720 5.062 4.340 0.004 0.000 0.266 113 L C 1.130 178.024 176.870 0.039 0.000 1.040 113 L CA -0.335 54.542 54.840 0.061 0.000 0.800 113 L CB 0.519 42.611 42.059 0.056 0.000 1.324 113 L HN 0.761 nan 8.230 nan 0.000 0.469 114 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 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925