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 2bp6_1_C 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 -0.029 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 T N 3.239 117.770 114.554 -0.038 0.000 2.946 2 T HA 0.405 4.755 4.350 0.001 0.000 0.311 2 T C -0.059 174.594 174.700 -0.078 0.000 1.063 2 T CA 0.396 62.463 62.100 -0.055 0.000 1.139 2 T CB 0.150 68.978 68.868 -0.066 0.000 0.994 2 T HN 0.553 nan 8.240 nan 0.000 0.547 3 Q N 0.440 120.188 119.800 -0.085 0.000 2.451 3 Q HA 0.535 4.875 4.340 0.001 0.000 0.281 3 Q C 0.872 176.771 176.000 -0.170 0.000 1.099 3 Q CA -0.453 55.284 55.803 -0.110 0.000 0.806 3 Q CB 2.055 30.772 28.738 -0.036 0.000 1.419 3 Q HN 0.985 nan 8.270 nan 0.000 0.427 4 G N -0.017 108.614 108.800 -0.283 0.000 2.148 4 G HA2 -0.224 3.737 3.960 0.001 0.000 0.254 4 G HA3 -0.224 3.737 3.960 0.001 0.000 0.254 4 G C -0.263 174.274 174.900 -0.606 0.000 0.981 4 G CA 0.314 45.222 45.100 -0.320 0.000 0.670 4 G HN 0.310 nan 8.290 nan 0.000 0.528 5 V N 0.450 119.870 119.914 -0.823 0.000 2.448 5 V HA 0.826 4.947 4.120 0.001 0.000 0.295 5 V C -0.410 175.180 176.094 -0.840 0.000 1.025 5 V CA -0.702 61.235 62.300 -0.605 0.000 0.859 5 V CB 1.353 33.005 31.823 -0.286 0.000 0.988 5 V HN 0.249 nan 8.190 nan 0.000 0.431 6 F N 1.047 120.973 119.950 -0.040 0.000 2.569 6 F HA 0.528 5.055 4.527 0.000 0.000 0.312 6 F C 0.409 176.147 175.800 -0.103 0.000 1.109 6 F CA -0.728 57.248 58.000 -0.041 0.000 0.919 6 F CB 2.161 41.144 39.000 -0.029 0.000 1.211 6 F HN 0.255 nan 8.300 nan 0.000 0.446 7 T N 4.579 119.193 114.554 0.102 0.000 2.738 7 T HA 0.532 4.882 4.350 0.001 0.000 0.298 7 T C -0.200 174.459 174.700 -0.069 0.000 0.962 7 T CA -0.336 61.761 62.100 -0.006 0.000 0.972 7 T CB 0.189 69.062 68.868 0.009 0.000 0.928 7 T HN 0.155 nan 8.240 nan 0.000 0.474 8 L N 5.621 126.679 121.223 -0.274 0.000 2.416 8 L HA 0.499 4.839 4.340 0.001 0.000 0.262 8 L C -1.760 174.939 176.870 -0.284 0.000 1.093 8 L CA -2.253 52.264 54.840 -0.537 0.000 0.801 8 L CB -0.029 41.432 42.059 -0.996 0.000 1.191 8 L HN 0.364 nan 8.230 nan 0.000 0.459 9 P HA 0.079 nan 4.420 nan 0.000 0.267 9 P C -0.992 176.231 177.300 -0.129 0.000 1.200 9 P CA -0.385 62.653 63.100 -0.103 0.000 0.772 9 P CB 0.369 32.055 31.700 -0.023 0.000 0.855 10 A N 2.956 125.735 122.820 -0.067 0.000 2.483 10 A HA 0.064 4.385 4.320 0.001 0.000 0.238 10 A C 0.694 178.254 177.584 -0.040 0.000 1.070 10 A CA 0.106 52.111 52.037 -0.053 0.000 0.770 10 A CB -1.251 17.732 19.000 -0.028 0.000 1.008 10 A HN 0.735 nan 8.150 nan 0.000 0.497 11 N N -0.727 117.957 118.700 -0.027 0.000 2.740 11 N HA -0.141 4.599 4.740 0.001 0.000 0.248 11 N C -0.668 174.840 175.510 -0.004 0.000 1.062 11 N CA 1.127 54.172 53.050 -0.009 0.000 0.704 11 N CB -1.246 37.238 38.487 -0.006 0.000 0.968 11 N HN 0.659 nan 8.380 nan 0.000 0.547 12 T N 0.279 114.828 114.554 -0.009 0.000 2.824 12 T HA 0.378 4.728 4.350 0.001 0.000 0.282 12 T C 0.309 175.049 174.700 0.067 0.000 0.993 12 T CA -0.712 61.390 62.100 0.003 0.000 0.967 12 T CB 1.601 70.427 68.868 -0.071 0.000 0.960 12 T HN 0.091 nan 8.240 nan 0.000 0.441 13 R N 2.053 122.590 120.500 0.062 0.000 2.543 13 R HA 0.552 4.893 4.340 0.001 0.000 0.277 13 R C -0.502 175.896 176.300 0.163 0.000 1.074 13 R CA -0.229 55.896 56.100 0.042 0.000 1.076 13 R CB 0.320 30.620 30.300 0.000 0.000 0.993 13 R HN 0.660 nan 8.270 nan 0.000 0.459 14 F N -1.754 118.195 119.950 -0.001 0.000 2.613 14 F HA 0.660 5.187 4.527 0.000 0.000 0.310 14 F C -0.149 175.691 175.800 0.067 0.000 1.085 14 F CA -1.380 56.655 58.000 0.059 0.000 0.945 14 F CB 1.135 40.139 39.000 0.006 0.000 1.298 14 F HN 0.488 nan 8.300 nan 0.000 0.455 15 G N 0.840 109.784 108.800 0.239 0.000 2.400 15 G HA2 0.543 4.503 3.960 0.001 0.000 0.301 15 G HA3 0.543 4.503 3.960 0.001 0.000 0.301 15 G C -1.762 173.309 174.900 0.285 0.000 1.154 15 G CA -0.907 44.276 45.100 0.138 0.000 0.852 15 G HN 1.062 nan 8.290 nan 0.000 0.511 16 V N 1.373 121.416 119.914 0.215 0.000 2.686 16 V HA 0.816 4.936 4.120 0.001 0.000 0.306 16 V C -0.655 175.599 176.094 0.267 0.000 1.065 16 V CA -0.369 62.118 62.300 0.312 0.000 0.894 16 V CB 2.218 34.271 31.823 0.384 0.000 1.004 16 V HN 0.854 nan 8.190 nan 0.000 0.424 17 T N 5.896 120.568 114.554 0.197 0.000 2.921 17 T HA 0.820 5.170 4.350 0.001 0.000 0.297 17 T C -0.605 174.040 174.700 -0.092 0.000 1.013 17 T CA -0.012 62.056 62.100 -0.052 0.000 0.990 17 T CB 1.606 70.398 68.868 -0.127 0.000 1.023 17 T HN 1.194 nan 8.240 nan 0.000 0.447 18 A N 2.784 125.435 122.820 -0.282 0.000 2.365 18 A HA 0.935 5.256 4.320 0.001 0.000 0.318 18 A C -1.350 175.974 177.584 -0.433 0.000 1.091 18 A CA -0.664 51.298 52.037 -0.125 0.000 0.763 18 A CB 0.769 19.890 19.000 0.202 0.000 1.248 18 A HN 0.697 nan 8.150 nan 0.000 0.442 19 F N 0.621 120.609 119.950 0.062 0.000 2.546 19 F HA 0.722 5.249 4.527 0.001 0.000 0.320 19 F C 0.577 176.404 175.800 0.045 0.000 1.076 19 F CA -0.457 57.564 58.000 0.036 0.000 0.928 19 F CB 2.456 41.477 39.000 0.035 0.000 1.189 19 F HN 0.715 nan 8.300 nan 0.000 0.465 20 A N 1.790 124.734 122.820 0.206 0.000 2.350 20 A HA 0.729 5.050 4.320 0.001 0.000 0.324 20 A C -0.866 176.781 177.584 0.106 0.000 1.118 20 A CA -0.676 51.439 52.037 0.131 0.000 0.783 20 A CB 0.889 19.939 19.000 0.083 0.000 1.236 20 A HN 0.798 nan 8.150 nan 0.000 0.457 21 N N 1.117 119.863 118.700 0.078 0.000 2.716 21 N HA 0.347 5.087 4.740 0.001 0.000 0.245 21 N C -1.350 174.179 175.510 0.031 0.000 1.495 21 N CA 0.027 53.107 53.050 0.051 0.000 0.759 21 N CB 1.432 39.946 38.487 0.045 0.000 1.261 21 N HN 0.616 nan 8.380 nan 0.000 0.515 22 S N -0.599 115.117 115.700 0.027 0.000 2.578 22 S HA 0.170 4.641 4.470 0.001 0.000 0.272 22 S C 0.790 175.399 174.600 0.014 0.000 1.145 22 S CA -0.325 57.884 58.200 0.014 0.000 0.835 22 S CB 0.792 63.999 63.200 0.011 0.000 1.104 22 S HN 0.272 nan 8.310 nan 0.000 0.458 23 S N 1.663 117.368 115.700 0.008 0.000 2.447 23 S HA 0.206 4.676 4.470 0.001 0.000 0.233 23 S C 1.011 175.617 174.600 0.009 0.000 1.006 23 S CA 0.562 58.767 58.200 0.008 0.000 0.957 23 S CB -0.674 62.529 63.200 0.004 0.000 0.773 23 S HN 1.155 nan 8.310 nan 0.000 0.507 24 G N 0.885 109.690 108.800 0.008 0.000 2.377 24 G HA2 0.474 4.435 3.960 0.001 0.000 0.299 24 G HA3 0.474 4.435 3.960 0.001 0.000 0.299 24 G C -0.582 174.329 174.900 0.018 0.000 1.150 24 G CA -0.570 44.536 45.100 0.010 0.000 0.847 24 G HN 0.203 nan 8.290 nan 0.000 0.501 25 T N 2.946 117.511 114.554 0.019 0.000 2.853 25 T HA 0.148 4.498 4.350 0.001 0.000 0.298 25 T C 0.200 174.919 174.700 0.031 0.000 0.978 25 T CA 0.115 62.230 62.100 0.026 0.000 1.152 25 T CB 0.686 69.568 68.868 0.023 0.000 0.914 25 T HN 0.380 nan 8.240 nan 0.000 0.539 26 Q N 2.556 122.382 119.800 0.043 0.000 2.243 26 Q HA 0.359 4.700 4.340 0.001 0.000 0.252 26 Q C -0.221 175.817 176.000 0.064 0.000 0.909 26 Q CA -0.182 55.654 55.803 0.054 0.000 0.922 26 Q CB 1.532 30.312 28.738 0.071 0.000 1.215 26 Q HN 0.528 nan 8.270 nan 0.000 0.427 27 T N 1.877 116.465 114.554 0.057 0.000 2.791 27 T HA 0.426 4.777 4.350 0.001 0.000 0.288 27 T C -0.324 174.409 174.700 0.054 0.000 0.999 27 T CA -0.430 61.704 62.100 0.056 0.000 0.952 27 T CB 0.989 69.877 68.868 0.034 0.000 0.938 27 T HN 0.208 nan 8.240 nan 0.000 0.444 28 V N 4.889 124.844 119.914 0.068 0.000 2.384 28 V HA 0.406 4.526 4.120 0.001 0.000 0.287 28 V C -0.080 175.968 176.094 -0.077 0.000 1.020 28 V CA -0.971 61.353 62.300 0.040 0.000 0.850 28 V CB 1.218 33.118 31.823 0.129 0.000 0.987 28 V HN 0.805 nan 8.190 nan 0.000 0.436 29 N N 2.865 121.527 118.700 -0.063 0.000 2.399 29 N HA 0.652 5.393 4.740 0.001 0.000 0.295 29 N C -1.044 174.412 175.510 -0.090 0.000 1.048 29 N CA -0.495 52.494 53.050 -0.102 0.000 0.886 29 N CB 2.305 40.760 38.487 -0.052 0.000 1.185 29 N HN 0.446 nan 8.380 nan 0.000 0.487 30 V N 3.183 123.017 119.914 -0.133 0.000 2.378 30 V HA 0.377 4.497 4.120 0.001 0.000 0.288 30 V C -0.362 175.723 176.094 -0.015 0.000 1.016 30 V CA -0.711 61.559 62.300 -0.049 0.000 0.840 30 V CB 0.848 32.635 31.823 -0.060 0.000 0.994 30 V HN 0.492 nan 8.190 nan 0.000 0.431 31 L N 5.245 126.479 121.223 0.017 0.000 2.309 31 L HA 0.708 5.048 4.340 0.001 0.000 0.282 31 L C -0.574 176.322 176.870 0.043 0.000 1.036 31 L CA -0.789 54.060 54.840 0.015 0.000 0.806 31 L CB 1.952 44.011 42.059 0.000 0.000 1.220 31 L HN 0.337 nan 8.230 nan 0.000 0.429 32 V N 2.592 122.532 119.914 0.043 0.000 2.487 32 V HA 0.281 4.401 4.120 0.001 0.000 0.298 32 V C 0.355 176.460 176.094 0.019 0.000 1.028 32 V CA -0.638 61.694 62.300 0.052 0.000 0.860 32 V CB 1.427 33.308 31.823 0.096 0.000 0.991 32 V HN 0.903 nan 8.190 nan 0.000 0.427 33 N N 3.935 122.637 118.700 0.003 0.000 2.716 33 N HA -0.248 4.492 4.740 0.001 0.000 0.250 33 N C 0.586 176.092 175.510 -0.007 0.000 1.033 33 N CA 1.329 54.375 53.050 -0.006 0.000 0.727 33 N CB -1.160 37.324 38.487 -0.005 0.000 0.950 33 N HN 1.046 nan 8.380 nan 0.000 0.541 34 N N -2.418 116.277 118.700 -0.008 0.000 2.878 34 N HA -0.219 4.522 4.740 0.001 0.000 0.247 34 N C -1.295 174.210 175.510 -0.009 0.000 1.021 34 N CA 1.331 54.374 53.050 -0.010 0.000 0.873 34 N CB -0.395 38.085 38.487 -0.013 0.000 1.128 34 N HN 0.463 nan 8.380 nan 0.000 0.571 35 E N 0.288 120.485 120.200 -0.005 0.000 2.222 35 E HA 0.278 4.629 4.350 0.001 0.000 0.267 35 E C -0.317 176.277 176.600 -0.009 0.000 0.884 35 E CA -0.395 56.001 56.400 -0.008 0.000 0.764 35 E CB 1.350 31.046 29.700 -0.007 0.000 1.169 35 E HN -0.010 nan 8.360 nan 0.000 0.413 36 T N 1.992 116.536 114.554 -0.017 0.000 2.831 36 T HA 0.183 4.534 4.350 0.001 0.000 0.291 36 T C 0.865 175.546 174.700 -0.031 0.000 0.981 36 T CA 0.523 62.606 62.100 -0.029 0.000 1.174 36 T CB 0.526 69.374 68.868 -0.035 0.000 0.929 36 T HN 0.553 nan 8.240 nan 0.000 0.532 37 A N 2.754 125.551 122.820 -0.040 0.000 2.127 37 A HA 0.741 5.061 4.320 0.001 0.000 0.204 37 A C 0.921 178.456 177.584 -0.082 0.000 1.243 37 A CA 0.393 52.404 52.037 -0.043 0.000 0.887 37 A CB 0.507 19.498 19.000 -0.014 0.000 0.933 37 A HN 0.956 nan 8.150 nan 0.000 0.479 38 A N -1.223 121.511 122.820 -0.142 0.000 2.594 38 A HA 0.673 4.994 4.320 0.001 0.000 0.295 38 A C -0.864 176.502 177.584 -0.364 0.000 1.071 38 A CA -0.257 51.628 52.037 -0.253 0.000 0.685 38 A CB 0.973 19.756 19.000 -0.361 0.000 1.285 38 A HN 0.161 nan 8.150 nan 0.000 0.405 39 T N 1.650 115.992 114.554 -0.354 0.000 2.991 39 T HA 0.649 4.999 4.350 0.001 0.000 0.303 39 T C -1.441 173.183 174.700 -0.126 0.000 1.015 39 T CA -0.104 61.831 62.100 -0.275 0.000 1.007 39 T CB 0.445 69.258 68.868 -0.092 0.000 1.034 39 T HN 0.380 nan 8.240 nan 0.000 0.446 40 F N 1.921 121.875 119.950 0.005 0.000 2.508 40 F HA 0.789 5.316 4.527 0.000 0.000 0.325 40 F C 0.611 176.412 175.800 0.001 0.000 1.090 40 F CA -1.416 56.582 58.000 -0.004 0.000 0.945 40 F CB 1.988 40.980 39.000 -0.013 0.000 1.156 40 F HN 0.560 nan 8.300 nan 0.000 0.463 41 S N 0.598 116.418 115.700 0.200 0.000 2.546 41 S HA 0.970 5.440 4.470 0.001 0.000 0.272 41 S C -0.756 173.887 174.600 0.071 0.000 1.140 41 S CA -0.401 57.866 58.200 0.111 0.000 0.920 41 S CB 1.878 65.122 63.200 0.075 0.000 1.083 41 S HN 1.337 nan 8.310 nan 0.000 0.476 42 G N 0.890 109.723 108.800 0.056 0.000 2.451 42 G HA2 0.525 4.486 3.960 0.001 0.000 0.292 42 G HA3 0.525 4.486 3.960 0.001 0.000 0.292 42 G C -2.405 172.516 174.900 0.034 0.000 1.427 42 G CA -0.551 44.569 45.100 0.033 0.000 0.792 42 G HN 0.745 nan 8.290 nan 0.000 0.498 43 Q N -0.022 119.793 119.800 0.026 0.000 2.323 43 Q HA 0.721 5.061 4.340 0.001 0.000 0.271 43 Q C -1.407 174.609 176.000 0.026 0.000 1.048 43 Q CA -0.657 55.162 55.803 0.027 0.000 0.792 43 Q CB 2.002 30.753 28.738 0.021 0.000 1.280 43 Q HN 0.990 nan 8.270 nan 0.000 0.441 44 S N 1.224 116.944 115.700 0.033 0.000 2.543 44 S HA 0.465 4.936 4.470 0.001 0.000 0.274 44 S C -0.318 174.304 174.600 0.036 0.000 1.149 44 S CA 0.076 58.297 58.200 0.035 0.000 0.866 44 S CB 1.185 64.412 63.200 0.045 0.000 1.111 44 S HN 0.644 nan 8.310 nan 0.000 0.457 45 T N 0.561 115.132 114.554 0.029 0.000 3.174 45 T HA 0.386 4.737 4.350 0.001 0.000 0.269 45 T C 0.108 174.824 174.700 0.027 0.000 1.017 45 T CA -0.357 61.758 62.100 0.026 0.000 0.899 45 T CB -0.338 68.541 68.868 0.017 0.000 1.077 45 T HN 0.439 nan 8.240 nan 0.000 0.552 46 N N 2.025 120.746 118.700 0.035 0.000 2.365 46 N HA 0.207 4.947 4.740 0.001 0.000 0.257 46 N C 0.034 175.575 175.510 0.052 0.000 1.287 46 N CA -0.181 52.889 53.050 0.033 0.000 0.882 46 N CB 0.489 38.993 38.487 0.028 0.000 1.250 46 N HN 0.314 nan 8.380 nan 0.000 0.507 47 N N 0.365 119.110 118.700 0.075 0.000 2.782 47 N HA -0.191 4.549 4.740 0.001 0.000 0.251 47 N C -0.362 175.280 175.510 0.221 0.000 1.101 47 N CA 0.709 53.836 53.050 0.129 0.000 0.764 47 N CB -1.053 37.459 38.487 0.042 0.000 1.122 47 N HN 0.436 nan 8.380 nan 0.000 0.561 48 A N -0.489 122.415 122.820 0.141 0.000 2.498 48 A HA 0.372 4.693 4.320 0.001 0.000 0.239 48 A C 0.670 178.307 177.584 0.088 0.000 1.068 48 A CA 0.070 52.169 52.037 0.104 0.000 0.766 48 A CB 0.541 19.568 19.000 0.044 0.000 1.003 48 A HN 0.267 nan 8.150 nan 0.000 0.497 49 V N 4.043 123.952 119.914 -0.008 0.000 2.446 49 V HA 0.019 4.139 4.120 0.001 0.000 0.276 49 V C 1.373 177.336 176.094 -0.218 0.000 1.030 49 V CA 0.989 63.136 62.300 -0.255 0.000 1.033 49 V CB 0.184 31.836 31.823 -0.285 0.000 0.993 49 V HN 0.784 nan 8.190 nan 0.000 0.477 50 I N 2.269 122.690 120.570 -0.248 0.000 3.860 50 I HA 0.622 4.792 4.170 0.001 0.000 0.319 50 I C 0.788 176.681 176.117 -0.373 0.000 1.279 50 I CA 0.371 61.557 61.300 -0.190 0.000 1.220 50 I CB 0.283 38.252 38.000 -0.052 0.000 1.027 50 I HN 0.611 nan 8.210 nan 0.000 0.428 51 G N -0.044 108.323 108.800 -0.721 0.000 2.556 51 G HA2 0.464 4.424 3.960 0.001 0.000 0.294 51 G HA3 0.464 4.424 3.960 0.001 0.000 0.294 51 G C -1.486 172.620 174.900 -1.325 0.000 1.516 51 G CA -0.190 44.078 45.100 -1.387 0.000 0.824 51 G HN 0.022 nan 8.290 nan 0.000 0.535 52 T N -0.654 113.343 114.554 -0.928 0.000 2.982 52 T HA 0.739 5.089 4.350 0.001 0.000 0.321 52 T C -1.175 173.451 174.700 -0.122 0.000 1.229 52 T CA -0.354 61.498 62.100 -0.413 0.000 1.044 52 T CB 1.983 70.696 68.868 -0.259 0.000 1.184 52 T HN 0.897 nan 8.240 nan 0.000 0.477 53 Q N 2.010 121.856 119.800 0.076 0.000 2.522 53 Q HA 0.667 5.008 4.340 0.001 0.000 0.285 53 Q C -2.028 173.966 176.000 -0.010 0.000 0.982 53 Q CA -0.795 55.059 55.803 0.086 0.000 0.805 53 Q CB 2.251 31.125 28.738 0.228 0.000 1.457 53 Q HN 0.554 nan 8.270 nan 0.000 0.394 54 V N 3.350 123.216 119.914 -0.080 0.000 2.459 54 V HA 0.577 4.697 4.120 0.001 0.000 0.295 54 V C -0.394 175.524 176.094 -0.293 0.000 1.029 54 V CA -0.441 61.747 62.300 -0.186 0.000 0.874 54 V CB 1.286 33.040 31.823 -0.115 0.000 0.985 54 V HN 0.641 nan 8.190 nan 0.000 0.438 55 L N 3.389 124.248 121.223 -0.608 0.000 2.283 55 L HA 0.660 5.000 4.340 0.001 0.000 0.259 55 L C -0.361 176.165 176.870 -0.574 0.000 1.027 55 L CA -0.766 53.700 54.840 -0.625 0.000 0.828 55 L CB 2.262 43.820 42.059 -0.835 0.000 1.380 55 L HN 0.539 nan 8.230 nan 0.000 0.425 56 N N -0.410 118.149 118.700 -0.234 0.000 2.342 56 N HA 0.136 4.877 4.740 0.001 0.000 0.293 56 N C 0.467 176.064 175.510 0.146 0.000 1.026 56 N CA -0.127 52.903 53.050 -0.033 0.000 0.857 56 N CB 2.096 40.566 38.487 -0.029 0.000 1.256 56 N HN 0.673 nan 8.380 nan 0.000 0.484 57 S N 1.791 117.632 115.700 0.235 0.000 2.515 57 S HA 0.121 4.592 4.470 0.001 0.000 0.231 57 S C 1.151 175.776 174.600 0.042 0.000 0.987 57 S CA 0.561 58.857 58.200 0.159 0.000 0.936 57 S CB -0.665 62.498 63.200 -0.062 0.000 0.766 57 S HN 1.021 nan 8.310 nan 0.000 0.528 58 G N 1.361 110.179 108.800 0.030 0.000 2.752 58 G HA2 -0.297 3.663 3.960 0.001 0.000 0.234 58 G HA3 -0.297 3.663 3.960 0.001 0.000 0.234 58 G C 0.727 175.621 174.900 -0.009 0.000 1.367 58 G CA 0.477 45.581 45.100 0.007 0.000 0.879 58 G HN 1.217 nan 8.290 nan 0.000 0.563 59 S N -0.987 114.708 115.700 -0.009 0.000 2.399 59 S HA -0.080 4.391 4.470 0.001 0.000 0.231 59 S C 2.521 177.109 174.600 -0.019 0.000 1.022 59 S CA 2.358 60.550 58.200 -0.013 0.000 0.983 59 S CB -0.438 62.756 63.200 -0.009 0.000 0.803 59 S HN 2.235 nan 8.310 nan 0.000 0.480 60 S N 0.512 116.199 115.700 -0.022 0.000 2.478 60 S HA 0.398 4.868 4.470 0.001 0.000 0.222 60 S C 1.878 176.451 174.600 -0.045 0.000 1.008 60 S CA 0.702 58.886 58.200 -0.028 0.000 0.928 60 S CB -0.845 62.341 63.200 -0.024 0.000 0.781 60 S HN 1.458 nan 8.310 nan 0.000 0.518 61 G N 1.584 110.348 108.800 -0.061 0.000 2.189 61 G HA2 -0.351 3.610 3.960 0.001 0.000 0.267 61 G HA3 -0.351 3.610 3.960 0.001 0.000 0.267 61 G C 0.030 174.852 174.900 -0.130 0.000 0.975 61 G CA 0.653 45.685 45.100 -0.114 0.000 0.644 61 G HN 0.766 nan 8.290 nan 0.000 0.537 62 K N 0.606 120.959 120.400 -0.079 0.000 2.316 62 K HA 0.501 4.822 4.320 0.001 0.000 0.289 62 K C -0.329 176.230 176.600 -0.067 0.000 1.070 62 K CA -0.371 55.876 56.287 -0.068 0.000 0.928 62 K CB 0.676 33.150 32.500 -0.044 0.000 1.039 62 K HN 0.045 nan 8.250 nan 0.000 0.480 63 V N 4.818 124.686 119.914 -0.077 0.000 2.540 63 V HA 0.283 4.403 4.120 0.001 0.000 0.302 63 V C -0.656 175.452 176.094 0.024 0.000 1.035 63 V CA -0.791 61.480 62.300 -0.048 0.000 0.873 63 V CB 1.565 33.249 31.823 -0.230 0.000 0.992 63 V HN 0.828 nan 8.190 nan 0.000 0.428 64 Q N 3.157 122.976 119.800 0.031 0.000 2.347 64 Q HA 0.728 5.068 4.340 0.001 0.000 0.271 64 Q C -1.978 174.055 176.000 0.056 0.000 1.064 64 Q CA -0.506 55.302 55.803 0.009 0.000 0.800 64 Q CB 2.496 31.216 28.738 -0.031 0.000 1.304 64 Q HN 0.558 nan 8.270 nan 0.000 0.438 65 V N 4.050 124.010 119.914 0.078 0.000 2.398 65 V HA 0.409 4.530 4.120 0.001 0.000 0.286 65 V C -0.542 175.586 176.094 0.056 0.000 1.026 65 V CA -0.503 61.858 62.300 0.101 0.000 0.868 65 V CB 1.591 33.533 31.823 0.200 0.000 0.982 65 V HN 0.803 nan 8.190 nan 0.000 0.443 66 Q N 3.140 122.963 119.800 0.038 0.000 2.365 66 Q HA 0.755 5.096 4.340 0.001 0.000 0.269 66 Q C -1.555 174.468 176.000 0.039 0.000 1.061 66 Q CA -0.763 55.058 55.803 0.030 0.000 0.816 66 Q CB 3.125 31.869 28.738 0.010 0.000 1.325 66 Q HN 0.541 nan 8.270 nan 0.000 0.446 67 V N 1.385 121.326 119.914 0.046 0.000 2.588 67 V HA 0.619 4.740 4.120 0.001 0.000 0.304 67 V C -0.501 175.613 176.094 0.034 0.000 1.042 67 V CA -0.574 61.755 62.300 0.049 0.000 0.877 67 V CB 1.796 33.661 31.823 0.070 0.000 0.996 67 V HN 0.933 nan 8.190 nan 0.000 0.425 68 S N 3.011 118.728 115.700 0.029 0.000 2.595 68 S HA 0.893 5.363 4.470 0.001 0.000 0.281 68 S C -1.237 173.375 174.600 0.020 0.000 1.117 68 S CA -0.820 57.392 58.200 0.020 0.000 0.873 68 S CB 2.223 65.432 63.200 0.014 0.000 1.108 68 S HN 0.485 nan 8.310 nan 0.000 0.477 69 V N 2.607 122.529 119.914 0.013 0.000 2.482 69 V HA 0.475 4.595 4.120 0.001 0.000 0.295 69 V C -0.597 175.502 176.094 0.008 0.000 1.026 69 V CA -0.885 61.422 62.300 0.012 0.000 0.856 69 V CB 0.870 32.697 31.823 0.006 0.000 1.001 69 V HN 1.032 nan 8.190 nan 0.000 0.424 70 N N 4.002 122.708 118.700 0.010 0.000 2.727 70 N HA -0.228 4.513 4.740 0.001 0.000 0.249 70 N C 1.251 176.764 175.510 0.006 0.000 1.048 70 N CA 1.581 54.636 53.050 0.008 0.000 0.714 70 N CB -1.069 37.421 38.487 0.006 0.000 0.959 70 N HN 1.580 nan 8.380 nan 0.000 0.544 71 G N -0.664 108.141 108.800 0.007 0.000 2.205 71 G HA2 -0.403 3.557 3.960 0.001 0.000 0.261 71 G HA3 -0.403 3.557 3.960 0.001 0.000 0.261 71 G C 0.108 175.011 174.900 0.005 0.000 0.980 71 G CA 0.623 45.727 45.100 0.006 0.000 0.632 71 G HN 0.709 nan 8.290 nan 0.000 0.533 72 R N 1.911 122.414 120.500 0.005 0.000 2.234 72 R HA 0.452 4.793 4.340 0.001 0.000 0.324 72 R C -2.179 174.124 176.300 0.005 0.000 1.054 72 R CA -1.670 54.432 56.100 0.003 0.000 0.912 72 R CB 0.798 31.099 30.300 0.001 0.000 1.030 72 R HN 0.121 nan 8.270 nan 0.000 0.455 73 P HA 0.021 nan 4.420 nan 0.000 0.271 73 P C -0.866 176.440 177.300 0.011 0.000 1.220 73 P CA 0.069 63.175 63.100 0.011 0.000 0.768 73 P CB 1.242 32.949 31.700 0.012 0.000 0.848 74 S N 1.892 117.601 115.700 0.015 0.000 2.592 74 S HA 0.121 4.591 4.470 0.001 0.000 0.271 74 S C 0.134 174.755 174.600 0.035 0.000 1.326 74 S CA -0.245 57.960 58.200 0.008 0.000 1.024 74 S CB 0.244 63.448 63.200 0.006 0.000 0.921 74 S HN 0.489 nan 8.310 nan 0.000 0.527 75 D N 1.259 121.683 120.400 0.041 0.000 2.350 75 D HA 0.322 4.963 4.640 0.001 0.000 0.249 75 D C -0.688 175.751 176.300 0.230 0.000 1.119 75 D CA 0.025 54.102 54.000 0.129 0.000 0.886 75 D CB 0.357 41.266 40.800 0.183 0.000 1.195 75 D HN 0.280 nan 8.370 nan 0.000 0.437 76 L N 2.982 124.326 121.223 0.202 0.000 2.330 76 L HA 0.666 5.006 4.340 0.001 0.000 0.271 76 L C -0.477 176.487 176.870 0.157 0.000 1.013 76 L CA -1.272 53.688 54.840 0.200 0.000 0.816 76 L CB 1.897 44.022 42.059 0.109 0.000 1.287 76 L HN 0.176 nan 8.230 nan 0.000 0.435 77 V N 1.307 121.302 119.914 0.136 0.000 2.789 77 V HA 0.796 4.916 4.120 0.001 0.000 0.311 77 V C -0.671 175.473 176.094 0.083 0.000 1.073 77 V CA -0.019 62.291 62.300 0.017 0.000 0.921 77 V CB 2.321 34.047 31.823 -0.162 0.000 1.009 77 V HN 0.977 nan 8.190 nan 0.000 0.426 78 S N 4.429 120.176 115.700 0.080 0.000 2.596 78 S HA 1.023 5.493 4.470 0.001 0.000 0.270 78 S C -0.731 173.976 174.600 0.179 0.000 1.155 78 S CA -0.160 58.151 58.200 0.185 0.000 0.827 78 S CB 1.935 65.269 63.200 0.224 0.000 1.130 78 S HN 2.209 nan 8.310 nan 0.000 0.467 79 A N 0.485 123.475 122.820 0.282 0.000 2.586 79 A HA 0.776 5.096 4.320 0.001 0.000 0.291 79 A C -1.715 176.035 177.584 0.277 0.000 1.062 79 A CA -0.692 51.489 52.037 0.241 0.000 0.666 79 A CB 1.470 20.538 19.000 0.113 0.000 1.281 79 A HN 0.960 nan 8.150 nan 0.000 0.421 80 Q N 0.573 120.505 119.800 0.219 0.000 2.337 80 Q HA 0.703 5.043 4.340 0.001 0.000 0.266 80 Q C -1.832 174.210 176.000 0.070 0.000 1.023 80 Q CA -0.615 55.263 55.803 0.125 0.000 0.829 80 Q CB 2.024 30.875 28.738 0.189 0.000 1.306 80 Q HN 0.701 nan 8.270 nan 0.000 0.449 81 V N 5.104 125.043 119.914 0.042 0.000 2.656 81 V HA 0.540 4.660 4.120 0.001 0.000 0.307 81 V C -0.543 175.572 176.094 0.035 0.000 1.051 81 V CA -0.665 61.658 62.300 0.039 0.000 0.893 81 V CB 1.934 33.768 31.823 0.019 0.000 0.999 81 V HN 0.729 nan 8.190 nan 0.000 0.426 82 I N 5.221 125.794 120.570 0.005 0.000 2.436 82 I HA 0.493 4.663 4.170 0.001 0.000 0.289 82 I C -0.764 175.353 176.117 0.000 0.000 1.010 82 I CA -0.457 60.821 61.300 -0.038 0.000 1.098 82 I CB 1.760 39.724 38.000 -0.060 0.000 1.266 82 I HN 0.312 nan 8.210 nan 0.000 0.434 83 L N 4.689 125.921 121.223 0.015 0.000 2.325 83 L HA 0.352 4.693 4.340 0.001 0.000 0.278 83 L C 1.141 178.008 176.870 -0.006 0.000 1.023 83 L CA -0.552 54.303 54.840 0.025 0.000 0.811 83 L CB 1.604 43.712 42.059 0.083 0.000 1.249 83 L HN 0.715 nan 8.230 nan 0.000 0.431 84 T N 2.166 116.718 114.554 -0.003 0.000 3.799 84 T HA -0.275 4.075 4.350 0.001 0.000 0.358 84 T C 0.960 175.650 174.700 -0.016 0.000 0.759 84 T CA 1.305 63.400 62.100 -0.008 0.000 1.869 84 T CB -1.210 67.655 68.868 -0.005 0.000 1.837 84 T HN 0.887 nan 8.240 nan 0.000 0.762 85 N N -0.632 118.057 118.700 -0.019 0.000 2.714 85 N HA -0.204 4.536 4.740 0.001 0.000 0.250 85 N C 0.272 175.763 175.510 -0.031 0.000 1.117 85 N CA 2.279 55.317 53.050 -0.019 0.000 0.719 85 N CB -0.753 37.730 38.487 -0.006 0.000 1.081 85 N HN 0.923 nan 8.380 nan 0.000 0.557 86 E N -1.411 118.752 120.200 -0.061 0.000 2.820 86 E HA 0.252 4.603 4.350 0.001 0.000 0.210 86 E C -0.655 175.842 176.600 -0.172 0.000 1.005 86 E CA -0.043 56.308 56.400 -0.080 0.000 1.678 86 E CB -0.052 29.618 29.700 -0.050 0.000 2.013 86 E HN 0.215 nan 8.360 nan 0.000 1.011 87 L N 2.538 123.645 121.223 -0.193 0.000 2.264 87 L HA 0.553 4.893 4.340 0.001 0.000 0.289 87 L C -1.220 175.353 176.870 -0.496 0.000 1.044 87 L CA -0.208 54.434 54.840 -0.331 0.000 0.807 87 L CB 1.076 43.010 42.059 -0.208 0.000 1.192 87 L HN 0.071 nan 8.230 nan 0.000 0.425 88 N N 5.167 123.332 118.700 -0.892 0.000 2.362 88 N HA 0.462 5.202 4.740 0.001 0.000 0.298 88 N C -1.561 173.266 175.510 -1.137 0.000 1.048 88 N CA -0.271 52.119 53.050 -1.099 0.000 0.858 88 N CB 1.544 38.743 38.487 -2.146 0.000 1.218 88 N HN 0.379 nan 8.380 nan 0.000 0.488 89 F N 0.770 120.417 119.950 -0.505 0.000 2.507 89 F HA 0.535 5.062 4.527 0.001 0.000 0.325 89 F C 0.141 175.764 175.800 -0.295 0.000 1.116 89 F CA -0.911 56.906 58.000 -0.305 0.000 0.930 89 F CB 1.776 40.675 39.000 -0.169 0.000 1.146 89 F HN 0.340 nan 8.300 nan 0.000 0.447 90 A N 5.095 127.836 122.820 -0.133 0.000 2.304 90 A HA 0.869 5.189 4.320 0.001 0.000 0.314 90 A C -1.227 176.186 177.584 -0.283 0.000 1.187 90 A CA -0.545 51.184 52.037 -0.513 0.000 0.810 90 A CB 0.637 18.879 19.000 -1.264 0.000 1.183 90 A HN 0.799 nan 8.150 nan 0.000 0.487 91 L N 2.817 124.008 121.223 -0.054 0.000 2.365 91 L HA 0.716 5.056 4.340 0.001 0.000 0.273 91 L C -0.914 176.105 176.870 0.249 0.000 1.000 91 L CA -0.955 53.956 54.840 0.118 0.000 0.819 91 L CB 2.159 44.272 42.059 0.089 0.000 1.284 91 L HN 0.410 nan 8.230 nan 0.000 0.418 92 V N 1.303 121.364 119.914 0.246 0.000 2.638 92 V HA 0.764 4.884 4.120 0.001 0.000 0.306 92 V C 0.221 176.441 176.094 0.210 0.000 1.052 92 V CA -0.494 61.962 62.300 0.260 0.000 0.885 92 V CB 1.848 33.848 31.823 0.295 0.000 0.999 92 V HN 0.871 nan 8.190 nan 0.000 0.424 93 G N 2.201 111.122 108.800 0.202 0.000 2.511 93 G HA2 0.822 4.782 3.960 0.001 0.000 0.318 93 G HA3 0.822 4.782 3.960 0.001 0.000 0.318 93 G C -0.634 174.432 174.900 0.277 0.000 1.210 93 G CA -0.345 44.890 45.100 0.225 0.000 0.969 93 G HN 1.040 nan 8.290 nan 0.000 0.484 94 S N -0.751 115.088 115.700 0.232 0.000 2.541 94 S HA 0.668 5.138 4.470 0.001 0.000 0.271 94 S C -1.448 173.090 174.600 -0.105 0.000 1.133 94 S CA -0.876 57.409 58.200 0.141 0.000 0.876 94 S CB 2.547 65.807 63.200 0.100 0.000 1.105 94 S HN 0.668 nan 8.310 nan 0.000 0.470 95 E N 0.698 120.699 120.200 -0.333 0.000 2.199 95 E HA 0.489 4.839 4.350 0.001 0.000 0.265 95 E C -0.715 175.738 176.600 -0.246 0.000 0.882 95 E CA -0.562 55.519 56.400 -0.531 0.000 0.759 95 E CB 1.484 30.441 29.700 -1.238 0.000 1.148 95 E HN 0.715 nan 8.360 nan 0.000 0.412 96 D N 2.338 122.640 120.400 -0.163 0.000 2.433 96 D HA 0.262 4.902 4.640 0.001 0.000 0.211 96 D C 0.670 176.926 176.300 -0.073 0.000 1.114 96 D CA 0.127 54.077 54.000 -0.084 0.000 0.837 96 D CB 0.568 41.340 40.800 -0.045 0.000 0.984 96 D HN 0.399 nan 8.370 nan 0.000 0.505 97 G N -0.394 108.347 108.800 -0.099 0.000 3.100 97 G HA2 0.379 4.340 3.960 0.001 0.000 0.174 97 G HA3 0.379 4.340 3.960 0.001 0.000 0.174 97 G C 0.461 175.322 174.900 -0.066 0.000 1.136 97 G CA 0.102 45.163 45.100 -0.065 0.000 0.881 97 G HN 0.116 nan 8.290 nan 0.000 0.616 98 T N -1.983 112.544 114.554 -0.045 0.000 2.971 98 T HA 0.116 4.466 4.350 0.001 0.000 0.252 98 T C 1.286 175.975 174.700 -0.018 0.000 1.022 98 T CA 1.282 63.366 62.100 -0.026 0.000 0.980 98 T CB 0.337 69.198 68.868 -0.011 0.000 1.044 98 T HN 0.402 nan 8.240 nan 0.000 0.501 99 D N 1.612 121.996 120.400 -0.027 0.000 2.347 99 D HA -0.033 4.608 4.640 0.001 0.000 0.213 99 D C 0.350 176.658 176.300 0.012 0.000 0.985 99 D CA 0.066 54.061 54.000 -0.007 0.000 0.879 99 D CB -0.814 39.981 40.800 -0.007 0.000 0.919 99 D HN 0.236 nan 8.370 nan 0.000 0.526 100 N N 1.352 120.039 118.700 -0.021 0.000 2.735 100 N HA -0.168 4.572 4.740 0.001 0.000 0.248 100 N C 0.109 175.723 175.510 0.173 0.000 1.083 100 N CA 1.187 54.278 53.050 0.069 0.000 0.703 100 N CB -1.543 37.073 38.487 0.215 0.000 1.005 100 N HN 0.635 nan 8.380 nan 0.000 0.550 101 D N -1.369 119.062 120.400 0.052 0.000 2.317 101 D HA -0.129 4.511 4.640 0.001 0.000 0.211 101 D C 0.702 177.104 176.300 0.170 0.000 0.966 101 D CA 0.331 54.389 54.000 0.096 0.000 0.876 101 D CB -0.390 40.434 40.800 0.039 0.000 0.927 101 D HN 0.526 nan 8.370 nan 0.000 0.519 102 Y N 0.247 120.560 120.300 0.022 0.000 4.324 102 Y HA -0.292 4.258 4.550 0.000 0.000 0.224 102 Y C 0.657 176.580 175.900 0.037 0.000 1.113 102 Y CA 0.853 58.971 58.100 0.030 0.000 1.887 102 Y CB -2.405 36.072 38.460 0.028 0.000 1.602 102 Y HN 0.366 nan 8.280 nan 0.000 0.654 103 N N -1.862 116.887 118.700 0.082 0.000 2.200 103 N HA 0.057 4.797 4.740 0.001 0.000 0.224 103 N C 0.657 176.205 175.510 0.063 0.000 1.179 103 N CA 0.550 53.647 53.050 0.078 0.000 0.877 103 N CB 0.177 38.696 38.487 0.053 0.000 1.072 103 N HN 0.221 nan 8.380 nan 0.000 0.519 104 D N 1.084 121.502 120.400 0.029 0.000 2.117 104 D HA -0.016 4.625 4.640 0.001 0.000 0.197 104 D C 0.239 176.578 176.300 0.065 0.000 0.987 104 D CA 1.231 55.246 54.000 0.024 0.000 0.829 104 D CB 0.105 40.893 40.800 -0.022 0.000 0.961 104 D HN 0.491 nan 8.370 nan 0.000 0.460 105 A N 0.396 123.269 122.820 0.087 0.000 2.356 105 A HA 0.553 4.873 4.320 0.001 0.000 0.310 105 A C -0.787 176.900 177.584 0.172 0.000 1.075 105 A CA -0.540 51.578 52.037 0.136 0.000 0.746 105 A CB 2.035 21.112 19.000 0.128 0.000 1.221 105 A HN -0.075 nan 8.150 nan 0.000 0.443 106 V N 2.808 122.863 119.914 0.235 0.000 2.495 106 V HA 0.536 4.657 4.120 0.001 0.000 0.298 106 V C -0.489 175.818 176.094 0.356 0.000 1.031 106 V CA -0.451 62.008 62.300 0.265 0.000 0.871 106 V CB 1.644 33.600 31.823 0.222 0.000 0.988 106 V HN 0.677 nan 8.190 nan 0.000 0.432 107 V N 5.458 125.551 119.914 0.299 0.000 2.487 107 V HA 0.534 4.654 4.120 0.001 0.000 0.298 107 V C -0.391 175.875 176.094 0.287 0.000 1.028 107 V CA -0.639 61.840 62.300 0.299 0.000 0.860 107 V CB 2.035 34.017 31.823 0.265 0.000 0.991 107 V HN 0.576 nan 8.190 nan 0.000 0.427 108 V N 6.324 126.424 119.914 0.309 0.000 2.409 108 V HA 0.538 4.658 4.120 0.001 0.000 0.291 108 V C -0.270 175.972 176.094 0.247 0.000 1.020 108 V CA -0.370 62.098 62.300 0.280 0.000 0.848 108 V CB 1.770 33.805 31.823 0.353 0.000 0.990 108 V HN 0.696 nan 8.190 nan 0.000 0.430 109 I N 6.261 126.945 120.570 0.189 0.000 2.404 109 I HA 0.524 4.695 4.170 0.001 0.000 0.293 109 I C -0.477 175.760 176.117 0.200 0.000 0.992 109 I CA -0.364 61.071 61.300 0.226 0.000 1.149 109 I CB 1.811 39.880 38.000 0.115 0.000 1.315 109 I HN 0.775 nan 8.210 nan 0.000 0.446 110 N N 6.433 125.281 118.700 0.247 0.000 2.235 110 N HA 0.528 5.268 4.740 0.001 0.000 0.293 110 N C -1.742 173.923 175.510 0.258 0.000 1.083 110 N CA -0.696 52.370 53.050 0.026 0.000 0.801 110 N CB 2.420 40.812 38.487 -0.159 0.000 1.559 110 N HN 0.737 nan 8.380 nan 0.000 0.472 111 W N -0.058 121.147 121.300 -0.159 0.000 3.066 111 W HA 0.650 5.310 4.660 0.000 0.000 0.330 111 W C -3.130 173.310 176.519 -0.132 0.000 1.253 111 W CA -1.525 55.774 57.345 -0.077 0.000 1.187 111 W CB 0.438 29.901 29.460 0.004 0.000 1.434 111 W HN 0.300 nan 8.180 nan 0.000 0.572 112 P HA 0.285 nan 4.420 nan 0.000 0.274 112 P C -0.614 176.750 177.300 0.106 0.000 1.246 112 P CA 0.022 63.247 63.100 0.208 0.000 0.795 112 P CB 1.685 33.463 31.700 0.131 0.000 1.006 113 L N -0.403 120.889 121.223 0.115 0.000 2.335 113 L HA 0.740 5.080 4.340 0.001 0.000 0.268 113 L C 1.060 177.955 176.870 0.041 0.000 1.016 113 L CA -0.448 54.430 54.840 0.063 0.000 0.805 113 L CB 0.800 42.896 42.059 0.063 0.000 1.311 113 L HN 0.761 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925