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 2vuc_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 52.025 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 2.792 117.323 114.554 -0.038 0.000 2.928 2 T HA 0.422 4.774 4.350 0.004 0.000 0.305 2 T C -0.137 174.517 174.700 -0.077 0.000 1.035 2 T CA 0.406 62.472 62.100 -0.055 0.000 1.145 2 T CB 0.142 68.970 68.868 -0.066 0.000 0.963 2 T HN 0.519 nan 8.240 nan 0.000 0.545 3 Q N 0.518 120.267 119.800 -0.085 0.000 2.451 3 Q HA 0.532 4.875 4.340 0.004 0.000 0.281 3 Q C 0.889 176.789 176.000 -0.166 0.000 1.099 3 Q CA -0.416 55.323 55.803 -0.106 0.000 0.806 3 Q CB 2.043 30.761 28.738 -0.032 0.000 1.419 3 Q HN 0.979 nan 8.270 nan 0.000 0.427 4 G N 0.047 108.683 108.800 -0.274 0.000 2.148 4 G HA2 -0.226 3.736 3.960 0.004 0.000 0.254 4 G HA3 -0.226 3.736 3.960 0.004 0.000 0.254 4 G C -0.232 174.310 174.900 -0.598 0.000 0.981 4 G CA 0.318 45.231 45.100 -0.312 0.000 0.670 4 G HN 0.319 nan 8.290 nan 0.000 0.528 5 V N 0.510 119.938 119.914 -0.811 0.000 2.459 5 V HA 0.833 4.955 4.120 0.004 0.000 0.295 5 V C -0.376 175.207 176.094 -0.851 0.000 1.029 5 V CA -0.657 61.281 62.300 -0.603 0.000 0.874 5 V CB 1.333 32.980 31.823 -0.292 0.000 0.985 5 V HN 0.249 nan 8.190 nan 0.000 0.438 6 F N 1.048 120.972 119.950 -0.043 0.000 2.578 6 F HA 0.538 5.066 4.527 0.002 0.000 0.311 6 F C 0.355 176.087 175.800 -0.112 0.000 1.094 6 F CA -0.728 57.245 58.000 -0.045 0.000 0.923 6 F CB 2.185 41.165 39.000 -0.034 0.000 1.230 6 F HN 0.242 nan 8.300 nan 0.000 0.450 7 T N 4.379 118.989 114.554 0.093 0.000 2.753 7 T HA 0.563 4.915 4.350 0.004 0.000 0.297 7 T C -0.278 174.362 174.700 -0.099 0.000 0.981 7 T CA -0.342 61.745 62.100 -0.021 0.000 0.956 7 T CB 0.296 69.165 68.868 0.002 0.000 0.936 7 T HN 0.165 nan 8.240 nan 0.000 0.463 8 L N 5.649 126.687 121.223 -0.309 0.000 2.416 8 L HA 0.509 4.851 4.340 0.004 0.000 0.262 8 L C -1.784 174.898 176.870 -0.313 0.000 1.093 8 L CA -2.247 52.236 54.840 -0.596 0.000 0.801 8 L CB 0.059 41.506 42.059 -1.020 0.000 1.191 8 L HN 0.368 nan 8.230 nan 0.000 0.459 9 P HA 0.081 nan 4.420 nan 0.000 0.266 9 P C -0.988 176.231 177.300 -0.135 0.000 1.195 9 P CA -0.386 62.645 63.100 -0.114 0.000 0.768 9 P CB 0.396 32.078 31.700 -0.030 0.000 0.838 10 A N 3.230 126.007 122.820 -0.071 0.000 2.483 10 A HA 0.075 4.397 4.320 0.004 0.000 0.238 10 A C 0.935 178.496 177.584 -0.039 0.000 1.070 10 A CA -0.061 51.943 52.037 -0.055 0.000 0.770 10 A CB -0.755 18.227 19.000 -0.030 0.000 1.008 10 A HN 0.731 nan 8.150 nan 0.000 0.497 11 N N -0.266 118.419 118.700 -0.026 0.000 2.735 11 N HA -0.133 4.609 4.740 0.004 0.000 0.248 11 N C -0.466 175.044 175.510 -0.000 0.000 1.083 11 N CA 1.645 54.691 53.050 -0.007 0.000 0.703 11 N CB -1.682 36.803 38.487 -0.004 0.000 1.005 11 N HN 0.699 nan 8.380 nan 0.000 0.550 12 T N 0.732 115.282 114.554 -0.005 0.000 2.807 12 T HA 0.387 4.739 4.350 0.004 0.000 0.279 12 T C 0.651 175.397 174.700 0.077 0.000 0.993 12 T CA -0.663 61.443 62.100 0.011 0.000 0.970 12 T CB 1.854 70.690 68.868 -0.053 0.000 0.950 12 T HN 0.053 nan 8.240 nan 0.000 0.441 13 R N 2.068 122.611 120.500 0.072 0.000 2.543 13 R HA 0.535 4.877 4.340 0.004 0.000 0.277 13 R C -0.433 175.972 176.300 0.174 0.000 1.074 13 R CA -0.220 55.913 56.100 0.055 0.000 1.076 13 R CB 0.271 30.571 30.300 0.001 0.000 0.993 13 R HN 0.652 nan 8.270 nan 0.000 0.459 14 F N -1.625 118.333 119.950 0.013 0.000 2.613 14 F HA 0.682 5.212 4.527 0.005 0.000 0.310 14 F C -0.098 175.746 175.800 0.074 0.000 1.085 14 F CA -1.437 56.605 58.000 0.071 0.000 0.945 14 F CB 1.137 40.152 39.000 0.025 0.000 1.298 14 F HN 0.484 nan 8.300 nan 0.000 0.455 15 G N 0.921 109.866 108.800 0.241 0.000 2.377 15 G HA2 0.541 4.504 3.960 0.004 0.000 0.299 15 G HA3 0.541 4.504 3.960 0.004 0.000 0.299 15 G C -1.765 173.310 174.900 0.292 0.000 1.150 15 G CA -0.899 44.285 45.100 0.141 0.000 0.847 15 G HN 1.024 nan 8.290 nan 0.000 0.501 16 V N 1.542 121.590 119.914 0.223 0.000 2.638 16 V HA 0.819 4.941 4.120 0.004 0.000 0.306 16 V C -0.605 175.650 176.094 0.268 0.000 1.052 16 V CA -0.365 62.130 62.300 0.326 0.000 0.885 16 V CB 2.233 34.305 31.823 0.416 0.000 0.999 16 V HN 0.849 nan 8.190 nan 0.000 0.424 17 T N 5.857 120.525 114.554 0.190 0.000 2.921 17 T HA 0.821 5.173 4.350 0.004 0.000 0.297 17 T C -0.607 174.036 174.700 -0.095 0.000 1.013 17 T CA -0.050 62.005 62.100 -0.074 0.000 0.990 17 T CB 1.619 70.402 68.868 -0.141 0.000 1.023 17 T HN 1.170 nan 8.240 nan 0.000 0.447 18 A N 2.725 125.371 122.820 -0.289 0.000 2.365 18 A HA 0.936 5.258 4.320 0.004 0.000 0.318 18 A C -1.366 175.972 177.584 -0.409 0.000 1.091 18 A CA -0.679 51.285 52.037 -0.121 0.000 0.763 18 A CB 0.801 19.908 19.000 0.178 0.000 1.248 18 A HN 0.700 nan 8.150 nan 0.000 0.442 19 F N 0.594 120.578 119.950 0.056 0.000 2.546 19 F HA 0.721 5.249 4.527 0.003 0.000 0.320 19 F C 0.572 176.397 175.800 0.042 0.000 1.076 19 F CA -0.466 57.553 58.000 0.032 0.000 0.928 19 F CB 2.473 41.493 39.000 0.033 0.000 1.189 19 F HN 0.715 nan 8.300 nan 0.000 0.465 20 A N 1.806 124.750 122.820 0.206 0.000 2.350 20 A HA 0.724 5.046 4.320 0.004 0.000 0.324 20 A C -0.849 176.799 177.584 0.107 0.000 1.118 20 A CA -0.668 51.446 52.037 0.129 0.000 0.783 20 A CB 0.860 19.909 19.000 0.082 0.000 1.236 20 A HN 0.797 nan 8.150 nan 0.000 0.457 21 N N 1.141 119.888 118.700 0.078 0.000 2.716 21 N HA 0.331 5.073 4.740 0.004 0.000 0.245 21 N C -1.325 174.203 175.510 0.031 0.000 1.495 21 N CA 0.034 53.114 53.050 0.050 0.000 0.759 21 N CB 1.420 39.933 38.487 0.043 0.000 1.261 21 N HN 0.621 nan 8.380 nan 0.000 0.515 22 S N -0.657 115.059 115.700 0.027 0.000 2.578 22 S HA 0.186 4.658 4.470 0.004 0.000 0.272 22 S C 0.940 175.548 174.600 0.014 0.000 1.145 22 S CA -0.272 57.936 58.200 0.014 0.000 0.835 22 S CB 0.838 64.044 63.200 0.011 0.000 1.104 22 S HN 0.269 nan 8.310 nan 0.000 0.458 23 S N 1.845 117.549 115.700 0.008 0.000 2.419 23 S HA 0.160 4.633 4.470 0.004 0.000 0.233 23 S C 1.053 175.659 174.600 0.009 0.000 1.016 23 S CA 0.766 58.971 58.200 0.008 0.000 0.974 23 S CB -0.866 62.336 63.200 0.004 0.000 0.786 23 S HN 1.198 nan 8.310 nan 0.000 0.492 24 G N 0.768 109.573 108.800 0.009 0.000 2.400 24 G HA2 0.480 4.442 3.960 0.004 0.000 0.301 24 G HA3 0.480 4.442 3.960 0.004 0.000 0.301 24 G C -0.608 174.302 174.900 0.018 0.000 1.154 24 G CA -0.589 44.517 45.100 0.011 0.000 0.852 24 G HN 0.203 nan 8.290 nan 0.000 0.511 25 T N 2.754 117.320 114.554 0.019 0.000 2.853 25 T HA 0.134 4.486 4.350 0.004 0.000 0.298 25 T C 0.201 174.920 174.700 0.031 0.000 0.978 25 T CA 0.190 62.305 62.100 0.025 0.000 1.152 25 T CB 0.577 69.459 68.868 0.023 0.000 0.914 25 T HN 0.383 nan 8.240 nan 0.000 0.539 26 Q N 2.662 122.487 119.800 0.043 0.000 2.256 26 Q HA 0.349 4.691 4.340 0.004 0.000 0.254 26 Q C -0.220 175.818 176.000 0.063 0.000 0.916 26 Q CA -0.225 55.610 55.803 0.053 0.000 0.932 26 Q CB 1.481 30.261 28.738 0.070 0.000 1.207 26 Q HN 0.517 nan 8.270 nan 0.000 0.426 27 T N 1.887 116.474 114.554 0.056 0.000 2.770 27 T HA 0.433 4.785 4.350 0.004 0.000 0.283 27 T C -0.270 174.465 174.700 0.057 0.000 0.988 27 T CA -0.444 61.691 62.100 0.057 0.000 0.957 27 T CB 1.057 69.947 68.868 0.035 0.000 0.930 27 T HN 0.221 nan 8.240 nan 0.000 0.443 28 V N 5.271 125.229 119.914 0.073 0.000 2.384 28 V HA 0.425 4.547 4.120 0.004 0.000 0.287 28 V C -0.103 175.957 176.094 -0.057 0.000 1.020 28 V CA -1.006 61.325 62.300 0.051 0.000 0.850 28 V CB 1.330 33.240 31.823 0.146 0.000 0.987 28 V HN 0.766 nan 8.190 nan 0.000 0.436 29 N N 3.311 121.981 118.700 -0.050 0.000 2.400 29 N HA 0.522 5.264 4.740 0.004 0.000 0.288 29 N C -0.943 174.519 175.510 -0.081 0.000 1.024 29 N CA -0.298 52.697 53.050 -0.092 0.000 0.894 29 N CB 2.524 40.982 38.487 -0.048 0.000 1.173 29 N HN 0.380 nan 8.380 nan 0.000 0.487 30 V N 3.515 123.350 119.914 -0.132 0.000 2.357 30 V HA 0.385 4.507 4.120 0.004 0.000 0.284 30 V C -0.191 175.895 176.094 -0.014 0.000 1.018 30 V CA -0.745 61.526 62.300 -0.049 0.000 0.841 30 V CB 1.095 32.876 31.823 -0.071 0.000 0.991 30 V HN 0.402 nan 8.190 nan 0.000 0.437 31 L N 5.774 127.008 121.223 0.020 0.000 2.309 31 L HA 0.645 4.987 4.340 0.004 0.000 0.282 31 L C -0.135 176.762 176.870 0.044 0.000 1.036 31 L CA -0.185 54.665 54.840 0.016 0.000 0.806 31 L CB 1.825 43.885 42.059 0.001 0.000 1.220 31 L HN 0.373 nan 8.230 nan 0.000 0.429 32 V N 2.802 122.742 119.914 0.042 0.000 2.487 32 V HA 0.361 4.483 4.120 0.004 0.000 0.298 32 V C 0.299 176.403 176.094 0.017 0.000 1.028 32 V CA -0.767 61.563 62.300 0.050 0.000 0.860 32 V CB 1.366 33.245 31.823 0.093 0.000 0.991 32 V HN 0.866 nan 8.190 nan 0.000 0.427 33 N N 4.060 122.760 118.700 0.001 0.000 2.740 33 N HA -0.245 4.497 4.740 0.004 0.000 0.248 33 N C 0.374 175.879 175.510 -0.008 0.000 1.062 33 N CA 1.167 54.212 53.050 -0.008 0.000 0.704 33 N CB -1.282 37.203 38.487 -0.005 0.000 0.968 33 N HN 0.999 nan 8.380 nan 0.000 0.547 34 N N -2.057 116.637 118.700 -0.010 0.000 2.741 34 N HA -0.218 4.524 4.740 0.004 0.000 0.250 34 N C -1.432 174.072 175.510 -0.010 0.000 1.115 34 N CA 1.327 54.370 53.050 -0.012 0.000 0.724 34 N CB -0.366 38.113 38.487 -0.014 0.000 1.090 34 N HN 0.505 nan 8.380 nan 0.000 0.558 35 E N -0.156 120.040 120.200 -0.007 0.000 2.266 35 E HA 0.287 4.639 4.350 0.004 0.000 0.268 35 E C -0.330 176.263 176.600 -0.010 0.000 0.879 35 E CA -0.483 55.912 56.400 -0.009 0.000 0.762 35 E CB 1.367 31.062 29.700 -0.008 0.000 1.199 35 E HN -0.011 nan 8.360 nan 0.000 0.422 36 T N 1.835 116.379 114.554 -0.018 0.000 2.829 36 T HA 0.211 4.563 4.350 0.004 0.000 0.293 36 T C 0.877 175.557 174.700 -0.033 0.000 0.970 36 T CA 0.351 62.433 62.100 -0.030 0.000 1.168 36 T CB 0.626 69.473 68.868 -0.036 0.000 0.911 36 T HN 0.547 nan 8.240 nan 0.000 0.535 37 A N 2.784 125.580 122.820 -0.040 0.000 2.108 37 A HA 0.734 5.056 4.320 0.004 0.000 0.206 37 A C 0.973 178.509 177.584 -0.081 0.000 1.212 37 A CA 0.358 52.371 52.037 -0.041 0.000 0.843 37 A CB 0.438 19.432 19.000 -0.009 0.000 0.902 37 A HN 0.946 nan 8.150 nan 0.000 0.477 38 A N -1.330 121.405 122.820 -0.142 0.000 2.594 38 A HA 0.664 4.986 4.320 0.004 0.000 0.295 38 A C -0.814 176.560 177.584 -0.349 0.000 1.071 38 A CA -0.271 51.617 52.037 -0.248 0.000 0.685 38 A CB 0.915 19.701 19.000 -0.357 0.000 1.285 38 A HN 0.123 nan 8.150 nan 0.000 0.405 39 T N 1.607 115.968 114.554 -0.322 0.000 2.921 39 T HA 0.682 5.034 4.350 0.004 0.000 0.297 39 T C -1.321 173.302 174.700 -0.128 0.000 1.013 39 T CA -0.086 61.859 62.100 -0.260 0.000 0.990 39 T CB 0.502 69.318 68.868 -0.087 0.000 1.023 39 T HN 0.370 nan 8.240 nan 0.000 0.447 40 F N 1.753 121.707 119.950 0.007 0.000 2.538 40 F HA 0.812 5.341 4.527 0.003 0.000 0.325 40 F C 0.680 176.481 175.800 0.002 0.000 1.066 40 F CA -1.309 56.689 58.000 -0.003 0.000 0.946 40 F CB 1.950 40.943 39.000 -0.011 0.000 1.199 40 F HN 0.600 nan 8.300 nan 0.000 0.473 41 S N 0.076 115.896 115.700 0.200 0.000 2.537 41 S HA 0.979 5.451 4.470 0.004 0.000 0.270 41 S C -0.754 173.888 174.600 0.069 0.000 1.142 41 S CA -0.348 57.918 58.200 0.111 0.000 0.870 41 S CB 2.016 65.261 63.200 0.075 0.000 1.112 41 S HN 1.445 nan 8.310 nan 0.000 0.466 42 G N 0.449 109.281 108.800 0.053 0.000 2.322 42 G HA2 0.489 4.451 3.960 0.004 0.000 0.295 42 G HA3 0.489 4.451 3.960 0.004 0.000 0.295 42 G C -2.459 172.461 174.900 0.033 0.000 1.369 42 G CA -0.540 44.579 45.100 0.032 0.000 0.821 42 G HN 0.763 nan 8.290 nan 0.000 0.536 43 Q N -0.051 119.764 119.800 0.025 0.000 2.305 43 Q HA 0.712 5.055 4.340 0.004 0.000 0.271 43 Q C -1.414 174.602 176.000 0.026 0.000 1.046 43 Q CA -0.624 55.195 55.803 0.027 0.000 0.798 43 Q CB 1.949 30.700 28.738 0.021 0.000 1.286 43 Q HN 1.077 nan 8.270 nan 0.000 0.435 44 S N 1.242 116.962 115.700 0.033 0.000 2.543 44 S HA 0.452 4.924 4.470 0.004 0.000 0.274 44 S C -0.279 174.342 174.600 0.036 0.000 1.149 44 S CA 0.077 58.297 58.200 0.034 0.000 0.866 44 S CB 1.186 64.413 63.200 0.045 0.000 1.111 44 S HN 0.645 nan 8.310 nan 0.000 0.457 45 T N 0.568 115.139 114.554 0.029 0.000 3.134 45 T HA 0.375 4.727 4.350 0.004 0.000 0.260 45 T C 0.120 174.836 174.700 0.027 0.000 1.027 45 T CA -0.350 61.765 62.100 0.026 0.000 0.913 45 T CB -0.352 68.526 68.868 0.017 0.000 1.046 45 T HN 0.457 nan 8.240 nan 0.000 0.553 46 N N 2.034 120.755 118.700 0.035 0.000 2.433 46 N HA 0.198 4.940 4.740 0.004 0.000 0.270 46 N C 0.020 175.563 175.510 0.056 0.000 1.354 46 N CA -0.185 52.886 53.050 0.035 0.000 0.889 46 N CB 0.515 39.019 38.487 0.029 0.000 1.285 46 N HN 0.309 nan 8.380 nan 0.000 0.503 47 N N 0.473 119.220 118.700 0.078 0.000 2.782 47 N HA -0.193 4.549 4.740 0.004 0.000 0.251 47 N C -0.344 175.301 175.510 0.224 0.000 1.101 47 N CA 0.700 53.833 53.050 0.138 0.000 0.764 47 N CB -1.041 37.481 38.487 0.058 0.000 1.122 47 N HN 0.454 nan 8.380 nan 0.000 0.561 48 A N -0.491 122.411 122.820 0.138 0.000 2.498 48 A HA 0.368 4.690 4.320 0.004 0.000 0.239 48 A C 0.656 178.283 177.584 0.072 0.000 1.068 48 A CA 0.074 52.169 52.037 0.096 0.000 0.766 48 A CB 0.537 19.560 19.000 0.040 0.000 1.003 48 A HN 0.275 nan 8.150 nan 0.000 0.497 49 V N 4.198 124.092 119.914 -0.034 0.000 2.421 49 V HA 0.020 4.142 4.120 0.004 0.000 0.271 49 V C 1.366 177.323 176.094 -0.227 0.000 1.031 49 V CA 0.964 63.097 62.300 -0.278 0.000 1.032 49 V CB 0.043 31.668 31.823 -0.330 0.000 1.009 49 V HN 0.787 nan 8.190 nan 0.000 0.477 50 I N 2.235 122.660 120.570 -0.242 0.000 3.728 50 I HA 0.612 4.784 4.170 0.004 0.000 0.307 50 I C 0.814 176.737 176.117 -0.324 0.000 1.276 50 I CA 0.417 61.613 61.300 -0.173 0.000 1.285 50 I CB 0.252 38.224 38.000 -0.046 0.000 1.038 50 I HN 0.605 nan 8.210 nan 0.000 0.445 51 G N -0.114 108.286 108.800 -0.667 0.000 2.519 51 G HA2 0.476 4.438 3.960 0.004 0.000 0.292 51 G HA3 0.476 4.438 3.960 0.004 0.000 0.292 51 G C -1.470 172.606 174.900 -1.372 0.000 1.507 51 G CA -0.178 44.140 45.100 -1.303 0.000 0.806 51 G HN 0.022 nan 8.290 nan 0.000 0.523 52 T N -0.676 113.262 114.554 -1.027 0.000 3.012 52 T HA 0.710 5.062 4.350 0.004 0.000 0.330 52 T C -1.231 173.372 174.700 -0.161 0.000 1.321 52 T CA -0.356 61.456 62.100 -0.479 0.000 1.067 52 T CB 1.876 70.567 68.868 -0.295 0.000 1.235 52 T HN 0.908 nan 8.240 nan 0.000 0.479 53 Q N 2.265 122.105 119.800 0.067 0.000 2.522 53 Q HA 0.661 5.003 4.340 0.004 0.000 0.285 53 Q C -1.963 174.033 176.000 -0.008 0.000 0.982 53 Q CA -0.805 55.049 55.803 0.084 0.000 0.805 53 Q CB 2.245 31.122 28.738 0.232 0.000 1.457 53 Q HN 0.555 nan 8.270 nan 0.000 0.394 54 V N 3.336 123.203 119.914 -0.078 0.000 2.435 54 V HA 0.552 4.674 4.120 0.004 0.000 0.290 54 V C -0.286 175.634 176.094 -0.289 0.000 1.030 54 V CA -0.370 61.821 62.300 -0.183 0.000 0.881 54 V CB 1.226 32.981 31.823 -0.112 0.000 0.983 54 V HN 0.636 nan 8.190 nan 0.000 0.445 55 L N 3.299 124.159 121.223 -0.606 0.000 2.257 55 L HA 0.648 4.990 4.340 0.004 0.000 0.257 55 L C -0.331 176.206 176.870 -0.554 0.000 1.033 55 L CA -0.814 53.662 54.840 -0.608 0.000 0.835 55 L CB 2.201 43.795 42.059 -0.775 0.000 1.398 55 L HN 0.519 nan 8.230 nan 0.000 0.429 56 N N -0.447 118.124 118.700 -0.215 0.000 2.400 56 N HA 0.132 4.874 4.740 0.004 0.000 0.288 56 N C 0.540 176.159 175.510 0.182 0.000 1.024 56 N CA -0.102 52.941 53.050 -0.012 0.000 0.894 56 N CB 2.004 40.482 38.487 -0.015 0.000 1.173 56 N HN 0.653 nan 8.380 nan 0.000 0.487 57 S N 1.826 117.683 115.700 0.263 0.000 2.507 57 S HA 0.101 4.573 4.470 0.004 0.000 0.235 57 S C 1.145 175.773 174.600 0.046 0.000 0.988 57 S CA 0.592 58.889 58.200 0.161 0.000 0.944 57 S CB -0.768 62.383 63.200 -0.081 0.000 0.762 57 S HN 1.024 nan 8.310 nan 0.000 0.526 58 G N 1.215 110.036 108.800 0.035 0.000 2.752 58 G HA2 -0.288 3.675 3.960 0.004 0.000 0.234 58 G HA3 -0.288 3.675 3.960 0.004 0.000 0.234 58 G C 0.711 175.606 174.900 -0.009 0.000 1.367 58 G CA 0.454 45.560 45.100 0.010 0.000 0.879 58 G HN 1.201 nan 8.290 nan 0.000 0.563 59 S N -1.036 114.659 115.700 -0.009 0.000 2.399 59 S HA -0.057 4.415 4.470 0.004 0.000 0.231 59 S C 2.447 177.035 174.600 -0.020 0.000 1.022 59 S CA 2.281 60.473 58.200 -0.013 0.000 0.983 59 S CB -0.376 62.818 63.200 -0.009 0.000 0.803 59 S HN 2.209 nan 8.310 nan 0.000 0.480 60 S N 0.229 115.915 115.700 -0.023 0.000 2.503 60 S HA 0.444 4.916 4.470 0.004 0.000 0.217 60 S C 1.750 176.321 174.600 -0.048 0.000 0.999 60 S CA 0.549 58.731 58.200 -0.030 0.000 0.914 60 S CB -0.567 62.618 63.200 -0.025 0.000 0.782 60 S HN 1.393 nan 8.310 nan 0.000 0.520 61 G N 1.619 110.380 108.800 -0.064 0.000 2.175 61 G HA2 -0.344 3.618 3.960 0.004 0.000 0.265 61 G HA3 -0.344 3.618 3.960 0.004 0.000 0.265 61 G C -0.006 174.813 174.900 -0.134 0.000 0.979 61 G CA 0.652 45.680 45.100 -0.119 0.000 0.663 61 G HN 0.734 nan 8.290 nan 0.000 0.533 62 K N 0.528 120.878 120.400 -0.083 0.000 2.316 62 K HA 0.511 4.833 4.320 0.004 0.000 0.289 62 K C -0.280 176.275 176.600 -0.074 0.000 1.070 62 K CA -0.413 55.830 56.287 -0.073 0.000 0.928 62 K CB 0.720 33.191 32.500 -0.048 0.000 1.039 62 K HN 0.036 nan 8.250 nan 0.000 0.480 63 V N 4.728 124.589 119.914 -0.088 0.000 2.540 63 V HA 0.305 4.427 4.120 0.004 0.000 0.302 63 V C -0.638 175.464 176.094 0.014 0.000 1.035 63 V CA -0.798 61.463 62.300 -0.064 0.000 0.873 63 V CB 1.583 33.248 31.823 -0.263 0.000 0.992 63 V HN 0.823 nan 8.190 nan 0.000 0.428 64 Q N 2.978 122.794 119.800 0.026 0.000 2.372 64 Q HA 0.740 5.082 4.340 0.004 0.000 0.273 64 Q C -2.023 174.012 176.000 0.059 0.000 1.078 64 Q CA -0.519 55.289 55.803 0.009 0.000 0.806 64 Q CB 2.591 31.309 28.738 -0.033 0.000 1.332 64 Q HN 0.556 nan 8.270 nan 0.000 0.435 65 V N 3.625 123.587 119.914 0.081 0.000 2.459 65 V HA 0.434 4.556 4.120 0.004 0.000 0.295 65 V C -0.605 175.524 176.094 0.058 0.000 1.029 65 V CA -0.513 61.848 62.300 0.102 0.000 0.874 65 V CB 1.645 33.586 31.823 0.196 0.000 0.985 65 V HN 0.810 nan 8.190 nan 0.000 0.438 66 Q N 2.833 122.658 119.800 0.042 0.000 2.375 66 Q HA 0.769 5.111 4.340 0.004 0.000 0.271 66 Q C -1.609 174.416 176.000 0.042 0.000 1.074 66 Q CA -0.752 55.071 55.803 0.033 0.000 0.808 66 Q CB 3.122 31.868 28.738 0.012 0.000 1.327 66 Q HN 0.552 nan 8.270 nan 0.000 0.441 67 V N 1.195 121.137 119.914 0.047 0.000 2.588 67 V HA 0.536 4.658 4.120 0.004 0.000 0.304 67 V C -0.707 175.408 176.094 0.035 0.000 1.042 67 V CA -0.587 61.743 62.300 0.051 0.000 0.877 67 V CB 2.045 33.910 31.823 0.070 0.000 0.996 67 V HN 0.730 nan 8.190 nan 0.000 0.425 68 S N 2.772 118.490 115.700 0.030 0.000 2.526 68 S HA 0.867 5.339 4.470 0.004 0.000 0.293 68 S C -0.827 173.785 174.600 0.021 0.000 1.092 68 S CA -0.616 57.596 58.200 0.021 0.000 0.980 68 S CB 2.096 65.305 63.200 0.015 0.000 1.048 68 S HN 0.511 nan 8.310 nan 0.000 0.483 69 V N 3.023 122.945 119.914 0.014 0.000 2.733 69 V HA 0.497 4.619 4.120 0.004 0.000 0.306 69 V C 0.112 176.209 176.094 0.006 0.000 1.084 69 V CA -0.913 61.394 62.300 0.012 0.000 0.905 69 V CB 1.611 33.438 31.823 0.007 0.000 1.010 69 V HN 0.978 nan 8.190 nan 0.000 0.424 70 N N 2.820 121.524 118.700 0.007 0.000 2.714 70 N HA -0.200 4.542 4.740 0.004 0.000 0.250 70 N C 1.041 176.554 175.510 0.004 0.000 1.117 70 N CA 2.113 55.166 53.050 0.005 0.000 0.719 70 N CB -0.981 37.507 38.487 0.002 0.000 1.081 70 N HN 1.911 nan 8.380 nan 0.000 0.557 71 G N -1.850 106.953 108.800 0.006 0.000 2.176 71 G HA2 -0.332 3.630 3.960 0.004 0.000 0.253 71 G HA3 -0.332 3.630 3.960 0.004 0.000 0.253 71 G C 0.010 174.912 174.900 0.004 0.000 0.979 71 G CA 0.552 45.655 45.100 0.005 0.000 0.641 71 G HN 0.621 nan 8.290 nan 0.000 0.530 72 R N 0.213 120.715 120.500 0.004 0.000 2.621 72 R HA 0.601 4.943 4.340 0.004 0.000 0.292 72 R C -2.874 173.429 176.300 0.006 0.000 0.969 72 R CA -2.013 54.089 56.100 0.004 0.000 0.887 72 R CB 1.729 32.030 30.300 0.001 0.000 1.180 72 R HN 0.015 nan 8.270 nan 0.000 0.450 73 P HA 0.059 nan 4.420 nan 0.000 0.268 73 P C -0.657 176.650 177.300 0.011 0.000 1.204 73 P CA 0.190 63.297 63.100 0.012 0.000 0.768 73 P CB 0.823 32.531 31.700 0.012 0.000 0.842 74 S N 1.595 117.304 115.700 0.015 0.000 2.592 74 S HA 0.111 4.583 4.470 0.004 0.000 0.271 74 S C 0.057 174.677 174.600 0.032 0.000 1.326 74 S CA -0.271 57.933 58.200 0.007 0.000 1.024 74 S CB 0.139 63.342 63.200 0.005 0.000 0.921 74 S HN 0.469 nan 8.310 nan 0.000 0.527 75 D N 1.309 121.730 120.400 0.035 0.000 2.390 75 D HA 0.287 4.929 4.640 0.004 0.000 0.249 75 D C -0.690 175.737 176.300 0.211 0.000 1.144 75 D CA 0.092 54.163 54.000 0.119 0.000 0.880 75 D CB 0.322 41.223 40.800 0.168 0.000 1.182 75 D HN 0.272 nan 8.370 nan 0.000 0.451 76 L N 3.170 124.504 121.223 0.184 0.000 2.334 76 L HA 0.656 4.998 4.340 0.004 0.000 0.272 76 L C -0.421 176.539 176.870 0.150 0.000 1.020 76 L CA -1.243 53.707 54.840 0.184 0.000 0.812 76 L CB 1.857 43.977 42.059 0.102 0.000 1.264 76 L HN 0.180 nan 8.230 nan 0.000 0.439 77 V N 1.425 121.420 119.914 0.134 0.000 2.789 77 V HA 0.810 4.933 4.120 0.004 0.000 0.311 77 V C -0.666 175.480 176.094 0.086 0.000 1.073 77 V CA -0.016 62.300 62.300 0.027 0.000 0.921 77 V CB 2.331 34.073 31.823 -0.136 0.000 1.009 77 V HN 0.983 nan 8.190 nan 0.000 0.426 78 S N 4.301 120.050 115.700 0.081 0.000 2.596 78 S HA 1.016 5.489 4.470 0.004 0.000 0.270 78 S C -0.753 173.954 174.600 0.179 0.000 1.155 78 S CA -0.173 58.137 58.200 0.183 0.000 0.827 78 S CB 1.854 65.188 63.200 0.223 0.000 1.130 78 S HN 2.207 nan 8.310 nan 0.000 0.467 79 A N 0.475 123.459 122.820 0.273 0.000 2.601 79 A HA 0.779 5.101 4.320 0.004 0.000 0.291 79 A C -1.692 176.050 177.584 0.263 0.000 1.075 79 A CA -0.684 51.491 52.037 0.231 0.000 0.671 79 A CB 1.522 20.588 19.000 0.109 0.000 1.277 79 A HN 0.949 nan 8.150 nan 0.000 0.417 80 Q N 0.309 120.236 119.800 0.212 0.000 2.337 80 Q HA 0.688 5.030 4.340 0.004 0.000 0.266 80 Q C -1.315 174.727 176.000 0.070 0.000 1.023 80 Q CA -0.770 55.107 55.803 0.123 0.000 0.829 80 Q CB 1.952 30.801 28.738 0.185 0.000 1.306 80 Q HN 1.413 nan 8.270 nan 0.000 0.449 81 V N 1.533 121.473 119.914 0.044 0.000 2.709 81 V HA 0.671 4.793 4.120 0.004 0.000 0.308 81 V C -0.718 175.400 176.094 0.041 0.000 1.062 81 V CA -0.810 61.513 62.300 0.039 0.000 0.901 81 V CB 1.651 33.483 31.823 0.015 0.000 1.003 81 V HN 0.746 nan 8.190 nan 0.000 0.425 82 I N 4.859 125.432 120.570 0.005 0.000 2.406 82 I HA 0.517 4.689 4.170 0.004 0.000 0.290 82 I C -0.632 175.485 176.117 0.001 0.000 0.999 82 I CA -0.555 60.722 61.300 -0.038 0.000 1.124 82 I CB 1.907 39.868 38.000 -0.065 0.000 1.289 82 I HN 0.453 nan 8.210 nan 0.000 0.441 83 L N 4.843 126.075 121.223 0.014 0.000 2.317 83 L HA 0.340 4.682 4.340 0.004 0.000 0.281 83 L C 1.113 177.980 176.870 -0.006 0.000 1.024 83 L CA -0.502 54.354 54.840 0.025 0.000 0.810 83 L CB 1.612 43.721 42.059 0.083 0.000 1.240 83 L HN 0.743 nan 8.230 nan 0.000 0.427 84 T N 2.145 116.697 114.554 -0.003 0.000 3.830 84 T HA -0.273 4.079 4.350 0.004 0.000 0.351 84 T C 0.992 175.682 174.700 -0.015 0.000 0.758 84 T CA 1.318 63.413 62.100 -0.008 0.000 1.857 84 T CB -1.150 67.715 68.868 -0.005 0.000 1.864 84 T HN 0.901 nan 8.240 nan 0.000 0.772 85 N N -0.622 118.066 118.700 -0.019 0.000 2.753 85 N HA -0.169 4.573 4.740 0.004 0.000 0.251 85 N C 0.516 176.006 175.510 -0.033 0.000 1.097 85 N CA 2.120 55.158 53.050 -0.020 0.000 0.786 85 N CB -0.482 38.001 38.487 -0.007 0.000 1.137 85 N HN 0.795 nan 8.380 nan 0.000 0.566 86 E N -1.551 118.613 120.200 -0.059 0.000 2.717 86 E HA 0.180 4.533 4.350 0.004 0.000 0.204 86 E C -0.110 176.392 176.600 -0.164 0.000 0.911 86 E CA -0.130 56.224 56.400 -0.077 0.000 1.370 86 E CB 0.019 29.688 29.700 -0.052 0.000 1.315 86 E HN 0.236 nan 8.360 nan 0.000 0.643 87 L N 2.795 123.904 121.223 -0.190 0.000 2.272 87 L HA 0.398 4.741 4.340 0.004 0.000 0.289 87 L C -1.159 175.419 176.870 -0.488 0.000 1.032 87 L CA -0.318 54.326 54.840 -0.327 0.000 0.810 87 L CB 0.798 42.728 42.059 -0.215 0.000 1.205 87 L HN -0.155 nan 8.230 nan 0.000 0.422 88 N N 4.799 122.979 118.700 -0.867 0.000 2.372 88 N HA 0.619 5.361 4.740 0.004 0.000 0.291 88 N C -1.598 173.240 175.510 -1.119 0.000 1.024 88 N CA -0.062 52.331 53.050 -1.095 0.000 0.873 88 N CB 1.202 38.391 38.487 -2.164 0.000 1.206 88 N HN 0.354 nan 8.380 nan 0.000 0.486 89 F N 0.829 120.481 119.950 -0.497 0.000 2.493 89 F HA 0.670 5.198 4.527 0.002 0.000 0.329 89 F C 0.037 175.667 175.800 -0.284 0.000 1.126 89 F CA -1.081 56.742 58.000 -0.296 0.000 0.937 89 F CB 1.679 40.580 39.000 -0.165 0.000 1.146 89 F HN 0.374 nan 8.300 nan 0.000 0.442 90 A N 5.277 128.026 122.820 -0.118 0.000 2.287 90 A HA 0.854 5.176 4.320 0.004 0.000 0.317 90 A C -1.122 176.306 177.584 -0.260 0.000 1.220 90 A CA -0.534 51.206 52.037 -0.496 0.000 0.835 90 A CB 0.502 18.758 19.000 -1.240 0.000 1.180 90 A HN 0.802 nan 8.150 nan 0.000 0.500 91 L N 2.872 124.070 121.223 -0.042 0.000 2.346 91 L HA 0.713 5.055 4.340 0.004 0.000 0.276 91 L C -0.887 176.130 176.870 0.246 0.000 1.006 91 L CA -0.946 53.965 54.840 0.118 0.000 0.817 91 L CB 2.122 44.232 42.059 0.086 0.000 1.272 91 L HN 0.403 nan 8.230 nan 0.000 0.421 92 V N 1.345 121.404 119.914 0.242 0.000 2.638 92 V HA 0.759 4.881 4.120 0.004 0.000 0.306 92 V C 0.232 176.449 176.094 0.205 0.000 1.052 92 V CA -0.479 61.975 62.300 0.257 0.000 0.885 92 V CB 1.828 33.826 31.823 0.292 0.000 0.999 92 V HN 0.879 nan 8.190 nan 0.000 0.424 93 G N 2.248 111.165 108.800 0.194 0.000 2.568 93 G HA2 0.846 4.808 3.960 0.004 0.000 0.313 93 G HA3 0.846 4.808 3.960 0.004 0.000 0.313 93 G C -0.653 174.404 174.900 0.262 0.000 1.227 93 G CA -0.327 44.902 45.100 0.214 0.000 0.979 93 G HN 1.083 nan 8.290 nan 0.000 0.486 94 S N -0.909 114.930 115.700 0.233 0.000 2.537 94 S HA 0.624 5.096 4.470 0.004 0.000 0.270 94 S C -1.550 172.997 174.600 -0.088 0.000 1.142 94 S CA -0.870 57.416 58.200 0.144 0.000 0.870 94 S CB 2.462 65.723 63.200 0.101 0.000 1.112 94 S HN 0.689 nan 8.310 nan 0.000 0.466 95 E N 0.918 120.934 120.200 -0.307 0.000 2.191 95 E HA 0.469 4.821 4.350 0.004 0.000 0.263 95 E C -0.514 175.944 176.600 -0.236 0.000 0.881 95 E CA -0.562 55.528 56.400 -0.517 0.000 0.757 95 E CB 1.391 30.351 29.700 -1.233 0.000 1.147 95 E HN 0.703 nan 8.360 nan 0.000 0.414 96 D N 2.436 122.743 120.400 -0.155 0.000 2.369 96 D HA 0.230 4.872 4.640 0.004 0.000 0.211 96 D C 0.743 177.000 176.300 -0.071 0.000 1.077 96 D CA 0.278 54.230 54.000 -0.081 0.000 0.842 96 D CB 0.571 41.346 40.800 -0.043 0.000 0.947 96 D HN 0.397 nan 8.370 nan 0.000 0.509 97 G N -0.414 108.328 108.800 -0.097 0.000 3.265 97 G HA2 0.375 4.337 3.960 0.004 0.000 0.171 97 G HA3 0.375 4.337 3.960 0.004 0.000 0.171 97 G C 0.456 175.316 174.900 -0.066 0.000 1.110 97 G CA 0.132 45.193 45.100 -0.065 0.000 0.855 97 G HN 0.153 nan 8.290 nan 0.000 0.658 98 T N -2.031 112.494 114.554 -0.048 0.000 2.975 98 T HA 0.127 4.479 4.350 0.004 0.000 0.261 98 T C 1.198 175.887 174.700 -0.019 0.000 0.984 98 T CA 1.216 63.300 62.100 -0.027 0.000 0.911 98 T CB 0.411 69.271 68.868 -0.012 0.000 1.127 98 T HN 0.390 nan 8.240 nan 0.000 0.514 99 D N 1.696 122.079 120.400 -0.029 0.000 2.347 99 D HA -0.020 4.622 4.640 0.004 0.000 0.213 99 D C 0.336 176.643 176.300 0.012 0.000 0.985 99 D CA 0.034 54.030 54.000 -0.007 0.000 0.879 99 D CB -0.788 40.008 40.800 -0.008 0.000 0.919 99 D HN 0.245 nan 8.370 nan 0.000 0.526 100 N N 1.408 120.097 118.700 -0.018 0.000 2.735 100 N HA -0.167 4.576 4.740 0.004 0.000 0.248 100 N C 0.066 175.681 175.510 0.175 0.000 1.083 100 N CA 1.199 54.296 53.050 0.078 0.000 0.703 100 N CB -1.494 37.121 38.487 0.213 0.000 1.005 100 N HN 0.628 nan 8.380 nan 0.000 0.550 101 D N -1.425 119.007 120.400 0.053 0.000 2.323 101 D HA -0.114 4.528 4.640 0.004 0.000 0.209 101 D C 0.710 177.112 176.300 0.169 0.000 0.973 101 D CA 0.264 54.322 54.000 0.096 0.000 0.874 101 D CB -0.387 40.436 40.800 0.038 0.000 0.930 101 D HN 0.513 nan 8.370 nan 0.000 0.521 102 Y N 0.310 120.621 120.300 0.020 0.000 4.324 102 Y HA -0.295 4.257 4.550 0.005 0.000 0.224 102 Y C 0.679 176.599 175.900 0.034 0.000 1.113 102 Y CA 0.863 58.980 58.100 0.028 0.000 1.887 102 Y CB -2.406 36.070 38.460 0.026 0.000 1.602 102 Y HN 0.362 nan 8.280 nan 0.000 0.654 103 N N -1.850 116.896 118.700 0.077 0.000 2.204 103 N HA 0.052 4.795 4.740 0.004 0.000 0.219 103 N C 0.668 176.214 175.510 0.060 0.000 1.151 103 N CA 0.583 53.676 53.050 0.072 0.000 0.867 103 N CB 0.176 38.690 38.487 0.045 0.000 1.043 103 N HN 0.231 nan 8.380 nan 0.000 0.516 104 D N 1.055 121.474 120.400 0.030 0.000 2.117 104 D HA 0.006 4.648 4.640 0.004 0.000 0.198 104 D C 0.224 176.563 176.300 0.065 0.000 0.982 104 D CA 1.150 55.165 54.000 0.025 0.000 0.828 104 D CB 0.108 40.897 40.800 -0.018 0.000 0.967 104 D HN 0.474 nan 8.370 nan 0.000 0.464 105 A N 0.530 123.402 122.820 0.088 0.000 2.343 105 A HA 0.549 4.871 4.320 0.004 0.000 0.316 105 A C -0.715 176.973 177.584 0.173 0.000 1.104 105 A CA -0.537 51.582 52.037 0.137 0.000 0.768 105 A CB 1.939 21.017 19.000 0.130 0.000 1.213 105 A HN -0.075 nan 8.150 nan 0.000 0.456 106 V N 2.877 122.934 119.914 0.238 0.000 2.459 106 V HA 0.544 4.667 4.120 0.004 0.000 0.295 106 V C -0.432 175.884 176.094 0.370 0.000 1.029 106 V CA -0.441 62.019 62.300 0.267 0.000 0.874 106 V CB 1.597 33.544 31.823 0.206 0.000 0.985 106 V HN 0.671 nan 8.190 nan 0.000 0.438 107 V N 5.314 125.413 119.914 0.307 0.000 2.540 107 V HA 0.546 4.668 4.120 0.004 0.000 0.302 107 V C -0.439 175.832 176.094 0.294 0.000 1.035 107 V CA -0.642 61.843 62.300 0.309 0.000 0.873 107 V CB 2.095 34.081 31.823 0.272 0.000 0.992 107 V HN 0.575 nan 8.190 nan 0.000 0.428 108 V N 6.158 126.262 119.914 0.317 0.000 2.409 108 V HA 0.535 4.657 4.120 0.004 0.000 0.291 108 V C -0.303 175.942 176.094 0.252 0.000 1.020 108 V CA -0.367 62.104 62.300 0.285 0.000 0.848 108 V CB 1.778 33.818 31.823 0.362 0.000 0.990 108 V HN 0.697 nan 8.190 nan 0.000 0.430 109 I N 6.364 127.050 120.570 0.194 0.000 2.404 109 I HA 0.515 4.687 4.170 0.004 0.000 0.293 109 I C -0.417 175.822 176.117 0.203 0.000 0.992 109 I CA -0.342 61.096 61.300 0.229 0.000 1.149 109 I CB 1.718 39.784 38.000 0.110 0.000 1.315 109 I HN 0.768 nan 8.210 nan 0.000 0.446 110 N N 6.422 125.266 118.700 0.241 0.000 2.229 110 N HA 0.545 5.288 4.740 0.004 0.000 0.298 110 N C -1.703 173.951 175.510 0.241 0.000 1.114 110 N CA -0.702 52.360 53.050 0.020 0.000 0.776 110 N CB 2.440 40.824 38.487 -0.171 0.000 1.501 110 N HN 0.739 nan 8.380 nan 0.000 0.474 111 W N -0.201 121.009 121.300 -0.151 0.000 3.066 111 W HA 0.652 5.313 4.660 0.001 0.000 0.330 111 W C -3.153 173.292 176.519 -0.123 0.000 1.253 111 W CA -1.490 55.813 57.345 -0.071 0.000 1.187 111 W CB 0.414 29.878 29.460 0.007 0.000 1.434 111 W HN 0.313 nan 8.180 nan 0.000 0.572 112 P HA 0.331 nan 4.420 nan 0.000 0.276 112 P C -0.601 176.761 177.300 0.103 0.000 1.261 112 P CA -0.068 63.163 63.100 0.219 0.000 0.800 112 P CB 1.681 33.474 31.700 0.155 0.000 1.066 113 L N -0.699 120.589 121.223 0.110 0.000 2.347 113 L HA 0.733 5.075 4.340 0.004 0.000 0.268 113 L C 1.078 177.971 176.870 0.038 0.000 1.019 113 L CA -0.415 54.461 54.840 0.060 0.000 0.806 113 L CB 0.623 42.718 42.059 0.060 0.000 1.339 113 L HN 0.763 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 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925