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 1uqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQQGVFTLPA NTSFGVTAFA NAANTQTIQV LVDNVVKATF TGSGTSDKLL DATA SEQUENCE GSQVLNSGSG AIKIQVSVNG KPSDLVSNQT ILANKLNFAM VGSEDGTDND DATA SEQUENCE YNDGIAVLNW PLG 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 Q N 0.791 120.573 119.800 -0.031 0.000 2.349 2 Q HA 0.327 4.663 4.340 -0.008 0.000 0.287 2 Q C -0.446 175.513 176.000 -0.068 0.000 1.044 2 Q CA 0.544 56.320 55.803 -0.045 0.000 0.918 2 Q CB 0.427 29.132 28.738 -0.054 0.000 1.242 2 Q HN 0.609 nan 8.270 nan 0.000 0.405 3 Q N 1.036 120.791 119.800 -0.076 0.000 2.433 3 Q HA 0.407 4.743 4.340 -0.008 0.000 0.279 3 Q C 0.148 176.048 176.000 -0.166 0.000 1.105 3 Q CA 0.082 55.822 55.803 -0.104 0.000 0.815 3 Q CB 2.000 30.717 28.738 -0.035 0.000 1.403 3 Q HN 0.990 nan 8.270 nan 0.000 0.435 4 G N -0.097 108.529 108.800 -0.290 0.000 2.159 4 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.256 4 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.256 4 G C -0.169 174.331 174.900 -0.668 0.000 0.977 4 G CA 0.282 45.157 45.100 -0.376 0.000 0.652 4 G HN 0.328 nan 8.290 nan 0.000 0.531 5 V N 0.861 120.321 119.914 -0.757 0.000 2.398 5 V HA 0.805 4.921 4.120 -0.008 0.000 0.286 5 V C -0.344 175.309 176.094 -0.736 0.000 1.026 5 V CA -0.506 61.458 62.300 -0.560 0.000 0.868 5 V CB 1.137 32.803 31.823 -0.263 0.000 0.982 5 V HN 0.238 nan 8.190 nan 0.000 0.443 6 F N 1.248 121.184 119.950 -0.024 0.000 2.569 6 F HA 0.506 5.024 4.527 -0.014 0.000 0.312 6 F C 0.370 176.114 175.800 -0.093 0.000 1.109 6 F CA -0.768 57.214 58.000 -0.031 0.000 0.919 6 F CB 2.112 41.099 39.000 -0.023 0.000 1.211 6 F HN 0.235 nan 8.300 nan 0.000 0.446 7 T N 4.537 119.162 114.554 0.119 0.000 2.738 7 T HA 0.560 4.905 4.350 -0.008 0.000 0.298 7 T C -0.240 174.424 174.700 -0.060 0.000 0.962 7 T CA -0.332 61.771 62.100 0.004 0.000 0.972 7 T CB 0.220 69.100 68.868 0.020 0.000 0.928 7 T HN 0.160 nan 8.240 nan 0.000 0.474 8 L N 5.713 126.782 121.223 -0.257 0.000 2.416 8 L HA 0.506 4.842 4.340 -0.008 0.000 0.262 8 L C -1.775 174.933 176.870 -0.271 0.000 1.093 8 L CA -2.246 52.301 54.840 -0.489 0.000 0.801 8 L CB 0.029 41.520 42.059 -0.947 0.000 1.191 8 L HN 0.367 nan 8.230 nan 0.000 0.459 9 P HA 0.106 nan 4.420 nan 0.000 0.267 9 P C -1.016 176.205 177.300 -0.132 0.000 1.200 9 P CA -0.403 62.630 63.100 -0.111 0.000 0.772 9 P CB 0.436 32.112 31.700 -0.040 0.000 0.855 10 A N 2.775 125.552 122.820 -0.071 0.000 2.425 10 A HA 0.163 4.479 4.320 -0.008 0.000 0.242 10 A C 0.981 178.544 177.584 -0.035 0.000 1.077 10 A CA 0.098 52.103 52.037 -0.054 0.000 0.781 10 A CB -0.853 18.128 19.000 -0.031 0.000 1.020 10 A HN 0.704 nan 8.150 nan 0.000 0.494 11 N N -0.510 118.177 118.700 -0.021 0.000 2.714 11 N HA -0.149 4.586 4.740 -0.008 0.000 0.252 11 N C -0.561 174.953 175.510 0.006 0.000 1.014 11 N CA 1.496 54.545 53.050 -0.001 0.000 0.735 11 N CB -1.135 37.352 38.487 -0.000 0.000 0.924 11 N HN 0.724 nan 8.380 nan 0.000 0.540 12 T N 0.659 115.218 114.554 0.007 0.000 2.848 12 T HA 0.408 4.753 4.350 -0.008 0.000 0.285 12 T C -0.234 174.519 174.700 0.088 0.000 0.995 12 T CA -0.457 61.657 62.100 0.024 0.000 0.970 12 T CB 1.303 70.150 68.868 -0.036 0.000 0.976 12 T HN 0.149 nan 8.240 nan 0.000 0.441 13 S N 3.139 118.891 115.700 0.086 0.000 2.549 13 S HA 0.542 5.007 4.470 -0.008 0.000 0.283 13 S C -0.357 174.361 174.600 0.196 0.000 1.320 13 S CA -0.411 57.838 58.200 0.081 0.000 1.058 13 S CB -0.278 62.939 63.200 0.029 0.000 0.882 13 S HN 0.585 nan 8.310 nan 0.000 0.498 14 F N -0.600 119.359 119.950 0.014 0.000 2.613 14 F HA 0.838 5.362 4.527 -0.005 0.000 0.310 14 F C 0.029 175.878 175.800 0.083 0.000 1.085 14 F CA -1.349 56.698 58.000 0.078 0.000 0.945 14 F CB 0.739 39.755 39.000 0.026 0.000 1.298 14 F HN 0.551 nan 8.300 nan 0.000 0.455 15 G N 0.920 109.826 108.800 0.178 0.000 2.367 15 G HA2 0.558 4.514 3.960 -0.008 0.000 0.314 15 G HA3 0.558 4.514 3.960 -0.008 0.000 0.314 15 G C -1.806 173.223 174.900 0.215 0.000 1.130 15 G CA -0.958 44.188 45.100 0.076 0.000 0.864 15 G HN 1.052 nan 8.290 nan 0.000 0.486 16 V N 1.461 121.447 119.914 0.120 0.000 2.638 16 V HA 0.798 4.913 4.120 -0.008 0.000 0.306 16 V C -0.584 175.498 176.094 -0.020 0.000 1.052 16 V CA -0.403 62.000 62.300 0.171 0.000 0.885 16 V CB 2.245 34.258 31.823 0.316 0.000 0.999 16 V HN 0.818 nan 8.190 nan 0.000 0.424 17 T N 6.080 120.561 114.554 -0.123 0.000 2.881 17 T HA 0.828 5.173 4.350 -0.008 0.000 0.290 17 T C -0.470 173.902 174.700 -0.548 0.000 1.000 17 T CA -0.033 61.842 62.100 -0.374 0.000 0.978 17 T CB 1.569 70.329 68.868 -0.181 0.000 0.997 17 T HN 1.161 nan 8.240 nan 0.000 0.443 18 A N 2.869 125.105 122.820 -0.973 0.000 2.374 18 A HA 0.957 5.272 4.320 -0.008 0.000 0.317 18 A C -1.414 175.683 177.584 -0.811 0.000 1.094 18 A CA -0.652 50.936 52.037 -0.747 0.000 0.765 18 A CB 0.809 19.283 19.000 -0.877 0.000 1.268 18 A HN 0.686 nan 8.150 nan 0.000 0.438 19 F N 0.140 120.024 119.950 -0.109 0.000 2.599 19 F HA 0.728 5.250 4.527 -0.007 0.000 0.311 19 F C 0.456 176.247 175.800 -0.015 0.000 1.076 19 F CA -0.501 57.469 58.000 -0.050 0.000 0.937 19 F CB 2.378 41.358 39.000 -0.035 0.000 1.282 19 F HN 0.740 nan 8.300 nan 0.000 0.460 20 A N 1.290 124.227 122.820 0.194 0.000 2.340 20 A HA 0.737 5.053 4.320 -0.008 0.000 0.331 20 A C -0.831 176.816 177.584 0.105 0.000 1.140 20 A CA -0.673 51.438 52.037 0.123 0.000 0.801 20 A CB 0.826 19.875 19.000 0.081 0.000 1.234 20 A HN 0.791 nan 8.150 nan 0.000 0.469 21 N N 0.756 119.496 118.700 0.067 0.000 2.752 21 N HA 0.499 5.234 4.740 -0.008 0.000 0.260 21 N C -1.132 174.391 175.510 0.022 0.000 1.562 21 N CA 0.165 53.237 53.050 0.037 0.000 0.788 21 N CB 1.551 40.049 38.487 0.019 0.000 1.192 21 N HN 0.904 nan 8.380 nan 0.000 0.503 22 A N -0.449 122.385 122.820 0.024 0.000 2.589 22 A HA 0.722 5.037 4.320 -0.008 0.000 0.296 22 A C 0.290 177.883 177.584 0.014 0.000 1.062 22 A CA -0.360 51.685 52.037 0.013 0.000 0.686 22 A CB 0.866 19.875 19.000 0.015 0.000 1.282 22 A HN 0.252 nan 8.150 nan 0.000 0.404 23 A N 1.232 124.056 122.820 0.007 0.000 1.968 23 A HA 0.116 4.431 4.320 -0.008 0.000 0.217 23 A C 0.786 178.376 177.584 0.010 0.000 1.169 23 A CA 0.940 52.982 52.037 0.008 0.000 0.638 23 A CB -0.355 18.648 19.000 0.004 0.000 0.812 23 A HN 0.721 nan 8.150 nan 0.000 0.446 24 N N 0.717 119.422 118.700 0.008 0.000 2.524 24 N HA 0.234 4.969 4.740 -0.008 0.000 0.283 24 N C -0.581 174.940 175.510 0.018 0.000 1.142 24 N CA 0.152 53.208 53.050 0.010 0.000 0.984 24 N CB 0.586 39.076 38.487 0.005 0.000 1.155 24 N HN 0.092 nan 8.380 nan 0.000 0.467 25 T N 2.986 117.552 114.554 0.020 0.000 2.829 25 T HA 0.028 4.373 4.350 -0.008 0.000 0.293 25 T C 0.390 175.109 174.700 0.032 0.000 0.970 25 T CA -0.149 61.967 62.100 0.027 0.000 1.168 25 T CB 0.098 68.980 68.868 0.024 0.000 0.911 25 T HN 0.138 nan 8.240 nan 0.000 0.535 26 Q N 2.495 122.320 119.800 0.043 0.000 2.235 26 Q HA 0.358 4.694 4.340 -0.008 0.000 0.250 26 Q C -0.132 175.907 176.000 0.066 0.000 0.909 26 Q CA -0.179 55.656 55.803 0.054 0.000 0.910 26 Q CB 1.391 30.168 28.738 0.065 0.000 1.223 26 Q HN 0.509 nan 8.270 nan 0.000 0.432 27 T N 2.939 117.534 114.554 0.067 0.000 2.833 27 T HA 0.568 4.913 4.350 -0.008 0.000 0.297 27 T C 0.018 174.778 174.700 0.100 0.000 1.015 27 T CA -0.360 61.785 62.100 0.075 0.000 0.963 27 T CB 0.246 69.144 68.868 0.049 0.000 0.955 27 T HN 0.327 nan 8.240 nan 0.000 0.449 28 I N 3.700 124.362 120.570 0.153 0.000 2.382 28 I HA 0.338 4.504 4.170 -0.008 0.000 0.286 28 I C 0.028 176.278 176.117 0.222 0.000 1.002 28 I CA -0.678 60.742 61.300 0.199 0.000 1.135 28 I CB 1.583 39.730 38.000 0.244 0.000 1.288 28 I HN 0.400 nan 8.210 nan 0.000 0.448 29 Q N 4.958 124.853 119.800 0.158 0.000 2.309 29 Q HA 0.611 4.947 4.340 -0.008 0.000 0.264 29 Q C -1.117 174.977 176.000 0.156 0.000 1.008 29 Q CA -0.823 55.050 55.803 0.117 0.000 0.853 29 Q CB 3.301 32.078 28.738 0.066 0.000 1.314 29 Q HN 0.399 nan 8.270 nan 0.000 0.448 30 V N 3.793 123.798 119.914 0.152 0.000 2.334 30 V HA 0.336 4.451 4.120 -0.008 0.000 0.281 30 V C -0.815 175.362 176.094 0.137 0.000 1.016 30 V CA -0.684 61.734 62.300 0.197 0.000 0.832 30 V CB 0.829 32.824 31.823 0.286 0.000 0.999 30 V HN 0.550 nan 8.190 nan 0.000 0.439 31 L N 5.706 127.001 121.223 0.119 0.000 2.309 31 L HA 0.641 4.976 4.340 -0.008 0.000 0.282 31 L C -0.147 176.778 176.870 0.091 0.000 1.036 31 L CA -0.194 54.695 54.840 0.081 0.000 0.806 31 L CB 1.900 43.988 42.059 0.049 0.000 1.220 31 L HN 0.376 nan 8.230 nan 0.000 0.429 32 V N 2.210 122.171 119.914 0.079 0.000 2.444 32 V HA 0.325 4.441 4.120 -0.008 0.000 0.294 32 V C -0.532 175.582 176.094 0.034 0.000 1.022 32 V CA -0.764 61.579 62.300 0.071 0.000 0.850 32 V CB 1.437 33.327 31.823 0.110 0.000 0.992 32 V HN 0.810 nan 8.190 nan 0.000 0.426 33 D N 4.070 124.478 120.400 0.014 0.000 2.686 33 D HA -0.240 4.395 4.640 -0.008 0.000 0.235 33 D C 0.792 177.096 176.300 0.006 0.000 1.160 33 D CA 1.393 55.395 54.000 0.004 0.000 0.645 33 D CB -0.926 39.876 40.800 0.004 0.000 1.039 33 D HN 1.030 nan 8.370 nan 0.000 0.423 34 N N -2.746 115.959 118.700 0.009 0.000 2.800 34 N HA -0.217 4.518 4.740 -0.008 0.000 0.250 34 N C -0.612 174.904 175.510 0.011 0.000 1.078 34 N CA 0.883 53.938 53.050 0.008 0.000 0.804 34 N CB -0.402 38.086 38.487 0.002 0.000 1.135 34 N HN 0.212 nan 8.380 nan 0.000 0.565 35 V N 1.242 121.166 119.914 0.016 0.000 2.448 35 V HA 0.362 4.477 4.120 -0.008 0.000 0.295 35 V C 0.495 176.600 176.094 0.019 0.000 1.025 35 V CA -0.817 61.490 62.300 0.013 0.000 0.859 35 V CB 1.926 33.754 31.823 0.009 0.000 0.988 35 V HN -0.049 nan 8.190 nan 0.000 0.431 36 V N 6.598 126.519 119.914 0.011 0.000 2.485 36 V HA 0.159 4.275 4.120 -0.008 0.000 0.287 36 V C 1.101 177.192 176.094 -0.005 0.000 1.022 36 V CA 0.126 62.431 62.300 0.009 0.000 1.067 36 V CB 0.775 32.596 31.823 -0.002 0.000 0.967 36 V HN 0.841 nan 8.190 nan 0.000 0.479 37 K N 3.158 123.558 120.400 0.001 0.000 2.391 37 K HA 0.494 4.809 4.320 -0.008 0.000 0.197 37 K C 0.299 176.856 176.600 -0.072 0.000 1.087 37 K CA 0.537 56.811 56.287 -0.021 0.000 1.012 37 K CB 1.337 33.843 32.500 0.008 0.000 0.925 37 K HN 0.714 nan 8.250 nan 0.000 0.547 38 A N 0.494 123.257 122.820 -0.094 0.000 2.574 38 A HA 0.660 4.976 4.320 -0.008 0.000 0.297 38 A C -1.119 176.280 177.584 -0.308 0.000 1.062 38 A CA -0.439 51.441 52.037 -0.262 0.000 0.686 38 A CB 1.487 20.307 19.000 -0.301 0.000 1.285 38 A HN -0.042 nan 8.150 nan 0.000 0.403 39 T N 1.522 115.788 114.554 -0.479 0.000 2.921 39 T HA 0.652 4.997 4.350 -0.008 0.000 0.297 39 T C -1.337 173.055 174.700 -0.513 0.000 1.013 39 T CA -0.007 61.893 62.100 -0.333 0.000 0.990 39 T CB 0.461 69.236 68.868 -0.154 0.000 1.023 39 T HN 0.369 nan 8.240 nan 0.000 0.447 40 F N 1.471 121.424 119.950 0.005 0.000 2.482 40 F HA 0.659 5.183 4.527 -0.005 0.000 0.331 40 F C 0.677 176.477 175.800 0.001 0.000 1.115 40 F CA -0.697 57.299 58.000 -0.007 0.000 0.955 40 F CB 2.276 41.266 39.000 -0.017 0.000 1.136 40 F HN 0.347 nan 8.300 nan 0.000 0.452 41 T N 1.562 116.211 114.554 0.158 0.000 2.921 41 T HA 0.813 5.159 4.350 -0.008 0.000 0.297 41 T C -0.306 174.441 174.700 0.078 0.000 1.013 41 T CA -0.934 61.222 62.100 0.093 0.000 0.990 41 T CB 1.805 70.702 68.868 0.048 0.000 1.023 41 T HN 1.072 nan 8.240 nan 0.000 0.447 42 G N 1.411 110.250 108.800 0.065 0.000 2.324 42 G HA2 0.524 4.480 3.960 -0.008 0.000 0.293 42 G HA3 0.524 4.480 3.960 -0.008 0.000 0.293 42 G C -1.197 173.731 174.900 0.048 0.000 1.297 42 G CA -0.155 44.975 45.100 0.051 0.000 0.853 42 G HN 1.143 nan 8.290 nan 0.000 0.535 43 S N -1.729 113.995 115.700 0.040 0.000 2.685 43 S HA 1.044 5.509 4.470 -0.008 0.000 0.282 43 S C -0.039 174.583 174.600 0.038 0.000 1.159 43 S CA 0.229 58.451 58.200 0.037 0.000 0.833 43 S CB 1.831 65.048 63.200 0.028 0.000 1.151 43 S HN 2.864 nan 8.310 nan 0.000 0.485 44 G N -0.172 108.649 108.800 0.035 0.000 2.351 44 G HA2 0.340 4.296 3.960 -0.008 0.000 0.472 44 G HA3 0.340 4.296 3.960 -0.008 0.000 0.472 44 G C -0.080 174.842 174.900 0.036 0.000 1.570 44 G CA 0.045 45.166 45.100 0.035 0.000 0.921 44 G HN 1.597 nan 8.290 nan 0.000 0.674 45 T N -2.243 112.327 114.554 0.027 0.000 3.069 45 T HA 0.482 4.828 4.350 -0.008 0.000 0.252 45 T C 1.124 175.836 174.700 0.019 0.000 1.053 45 T CA 0.840 62.952 62.100 0.021 0.000 0.964 45 T CB 0.734 69.609 68.868 0.012 0.000 1.005 45 T HN 1.152 nan 8.240 nan 0.000 0.532 46 S N 1.851 117.566 115.700 0.027 0.000 2.257 46 S HA 0.344 4.810 4.470 -0.008 0.000 0.191 46 S C -0.507 174.116 174.600 0.038 0.000 1.386 46 S CA -0.462 57.751 58.200 0.021 0.000 1.233 46 S CB -0.955 62.256 63.200 0.018 0.000 1.138 46 S HN 0.370 nan 8.310 nan 0.000 0.483 47 D N 1.745 122.172 120.400 0.044 0.000 2.689 47 D HA -0.179 4.456 4.640 -0.008 0.000 0.237 47 D C -0.135 176.291 176.300 0.209 0.000 1.148 47 D CA 0.834 54.886 54.000 0.088 0.000 0.656 47 D CB -0.746 40.040 40.800 -0.024 0.000 1.050 47 D HN 0.536 nan 8.370 nan 0.000 0.426 48 K N 0.647 121.143 120.400 0.160 0.000 2.430 48 K HA 0.156 4.471 4.320 -0.008 0.000 0.280 48 K C -0.239 176.449 176.600 0.147 0.000 1.063 48 K CA -0.389 55.974 56.287 0.128 0.000 1.071 48 K CB 0.242 32.789 32.500 0.079 0.000 0.899 48 K HN 0.293 nan 8.250 nan 0.000 0.473 49 L N 6.637 127.913 121.223 0.088 0.000 2.456 49 L HA 0.130 4.466 4.340 -0.008 0.000 0.277 49 L C 0.126 176.915 176.870 -0.136 0.000 1.124 49 L CA 0.523 55.284 54.840 -0.131 0.000 0.880 49 L CB 0.256 42.260 42.059 -0.091 0.000 1.192 49 L HN 0.862 nan 8.230 nan 0.000 0.463 50 L N 5.104 126.198 121.223 -0.215 0.000 2.375 50 L HA 0.427 4.762 4.340 -0.008 0.000 0.215 50 L C 1.095 177.975 176.870 0.017 0.000 1.108 50 L CA 0.454 55.254 54.840 -0.066 0.000 0.830 50 L CB -0.631 41.419 42.059 -0.015 0.000 0.959 50 L HN 0.880 nan 8.230 nan 0.000 0.457 51 G N -1.168 107.533 108.800 -0.164 0.000 2.336 51 G HA2 0.255 4.210 3.960 -0.008 0.000 0.300 51 G HA3 0.255 4.210 3.960 -0.008 0.000 0.300 51 G C -1.682 173.104 174.900 -0.191 0.000 1.375 51 G CA -0.280 44.836 45.100 0.026 0.000 0.885 51 G HN -0.165 nan 8.290 nan 0.000 0.599 52 S N -0.678 115.047 115.700 0.041 0.000 2.572 52 S HA 0.755 5.220 4.470 -0.008 0.000 0.274 52 S C -0.882 173.791 174.600 0.122 0.000 1.150 52 S CA -0.381 57.813 58.200 -0.009 0.000 0.944 52 S CB 1.616 64.779 63.200 -0.062 0.000 1.071 52 S HN 0.733 nan 8.310 nan 0.000 0.479 53 Q N 1.939 121.826 119.800 0.145 0.000 2.416 53 Q HA 0.588 4.923 4.340 -0.008 0.000 0.281 53 Q C -1.549 174.426 176.000 -0.041 0.000 1.067 53 Q CA -1.021 54.826 55.803 0.073 0.000 0.809 53 Q CB 2.474 31.271 28.738 0.099 0.000 1.418 53 Q HN 0.504 nan 8.270 nan 0.000 0.411 54 V N 2.850 122.703 119.914 -0.102 0.000 2.398 54 V HA 0.535 4.650 4.120 -0.008 0.000 0.286 54 V C -0.481 175.443 176.094 -0.284 0.000 1.026 54 V CA -0.420 61.759 62.300 -0.201 0.000 0.868 54 V CB 1.151 32.907 31.823 -0.112 0.000 0.982 54 V HN 0.543 nan 8.190 nan 0.000 0.443 55 L N 3.623 124.513 121.223 -0.555 0.000 2.333 55 L HA 0.596 4.931 4.340 -0.008 0.000 0.263 55 L C -0.042 176.604 176.870 -0.373 0.000 1.014 55 L CA -0.673 53.870 54.840 -0.494 0.000 0.820 55 L CB 2.166 43.836 42.059 -0.650 0.000 1.352 55 L HN 0.555 nan 8.230 nan 0.000 0.421 56 N N 0.020 118.659 118.700 -0.102 0.000 2.518 56 N HA 0.067 4.802 4.740 -0.008 0.000 0.283 56 N C 0.649 176.284 175.510 0.209 0.000 1.119 56 N CA 0.005 53.081 53.050 0.043 0.000 0.983 56 N CB 1.781 40.278 38.487 0.018 0.000 1.139 56 N HN 0.719 nan 8.380 nan 0.000 0.465 57 S N 2.014 117.854 115.700 0.234 0.000 2.607 57 S HA 0.134 4.599 4.470 -0.008 0.000 0.224 57 S C 1.340 175.961 174.600 0.036 0.000 0.969 57 S CA 0.408 58.698 58.200 0.150 0.000 0.927 57 S CB -0.490 62.653 63.200 -0.096 0.000 0.772 57 S HN 0.956 nan 8.310 nan 0.000 0.533 58 G N 2.321 111.144 108.800 0.038 0.000 2.622 58 G HA2 -0.440 3.516 3.960 -0.008 0.000 0.307 58 G HA3 -0.440 3.516 3.960 -0.008 0.000 0.307 58 G C 1.130 176.023 174.900 -0.012 0.000 1.226 58 G CA 1.479 46.586 45.100 0.012 0.000 0.997 58 G HN 1.393 nan 8.290 nan 0.000 0.551 59 S N 0.515 116.205 115.700 -0.018 0.000 2.474 59 S HA 0.342 4.807 4.470 -0.008 0.000 0.235 59 S C 2.299 176.871 174.600 -0.048 0.000 0.997 59 S CA 1.715 59.899 58.200 -0.027 0.000 0.949 59 S CB 0.059 63.247 63.200 -0.020 0.000 0.766 59 S HN 2.858 nan 8.310 nan 0.000 0.517 60 G N 0.144 108.901 108.800 -0.072 0.000 2.192 60 G HA2 0.003 3.959 3.960 -0.008 0.000 0.193 60 G HA3 0.003 3.959 3.960 -0.008 0.000 0.193 60 G C 0.137 174.962 174.900 -0.126 0.000 0.999 60 G CA -0.214 44.808 45.100 -0.130 0.000 0.659 60 G HN 1.312 nan 8.290 nan 0.000 0.503 61 A N 0.686 123.461 122.820 -0.075 0.000 2.415 61 A HA 0.717 5.032 4.320 -0.008 0.000 0.309 61 A C -0.136 177.417 177.584 -0.052 0.000 1.356 61 A CA 0.091 52.094 52.037 -0.056 0.000 0.998 61 A CB 0.035 19.015 19.000 -0.033 0.000 1.145 61 A HN 0.520 nan 8.150 nan 0.000 0.545 62 I N 1.931 122.463 120.570 -0.063 0.000 2.412 62 I HA 0.455 4.621 4.170 -0.008 0.000 0.296 62 I C 0.230 176.352 176.117 0.008 0.000 0.987 62 I CA -0.256 61.027 61.300 -0.028 0.000 1.180 62 I CB 1.908 39.839 38.000 -0.114 0.000 1.340 62 I HN 0.646 nan 8.210 nan 0.000 0.455 63 K N 6.290 126.710 120.400 0.034 0.000 2.427 63 K HA 0.656 4.972 4.320 -0.008 0.000 0.252 63 K C -1.725 174.921 176.600 0.078 0.000 0.931 63 K CA -0.586 55.706 56.287 0.008 0.000 0.793 63 K CB 1.492 33.987 32.500 -0.009 0.000 1.211 63 K HN 0.367 nan 8.250 nan 0.000 0.426 64 I N 3.573 124.189 120.570 0.076 0.000 2.404 64 I HA 0.319 4.485 4.170 -0.008 0.000 0.293 64 I C -0.451 175.717 176.117 0.085 0.000 0.992 64 I CA -0.546 60.835 61.300 0.136 0.000 1.149 64 I CB 1.597 39.728 38.000 0.219 0.000 1.315 64 I HN 0.720 nan 8.210 nan 0.000 0.446 65 Q N 4.294 124.151 119.800 0.095 0.000 2.365 65 Q HA 0.745 5.080 4.340 -0.008 0.000 0.269 65 Q C -1.292 174.761 176.000 0.089 0.000 1.061 65 Q CA -0.789 55.058 55.803 0.072 0.000 0.816 65 Q CB 3.473 32.244 28.738 0.054 0.000 1.325 65 Q HN 0.402 nan 8.270 nan 0.000 0.446 66 V N 1.432 121.392 119.914 0.076 0.000 2.638 66 V HA 0.692 4.807 4.120 -0.008 0.000 0.306 66 V C -0.647 175.480 176.094 0.054 0.000 1.052 66 V CA -0.579 61.767 62.300 0.077 0.000 0.885 66 V CB 1.806 33.680 31.823 0.084 0.000 0.999 66 V HN 0.931 nan 8.190 nan 0.000 0.424 67 S N 2.928 118.657 115.700 0.049 0.000 2.579 67 S HA 0.852 5.318 4.470 -0.008 0.000 0.272 67 S C -1.369 173.250 174.600 0.031 0.000 1.141 67 S CA -0.809 57.411 58.200 0.034 0.000 0.843 67 S CB 2.163 65.381 63.200 0.030 0.000 1.122 67 S HN 0.471 nan 8.310 nan 0.000 0.468 68 V N 2.827 122.754 119.914 0.021 0.000 2.376 68 V HA 0.488 4.604 4.120 -0.008 0.000 0.287 68 V C -0.451 175.652 176.094 0.014 0.000 1.015 68 V CA -0.787 61.523 62.300 0.018 0.000 0.834 68 V CB 0.722 32.551 31.823 0.011 0.000 1.001 68 V HN 1.030 nan 8.190 nan 0.000 0.428 69 N N 4.330 123.038 118.700 0.015 0.000 2.725 69 N HA -0.222 4.513 4.740 -0.008 0.000 0.251 69 N C 1.218 176.735 175.510 0.010 0.000 1.031 69 N CA 1.457 54.514 53.050 0.011 0.000 0.720 69 N CB -0.970 37.523 38.487 0.009 0.000 0.930 69 N HN 1.503 nan 8.380 nan 0.000 0.543 70 G N -0.898 107.909 108.800 0.013 0.000 2.205 70 G HA2 -0.375 3.581 3.960 -0.008 0.000 0.261 70 G HA3 -0.375 3.581 3.960 -0.008 0.000 0.261 70 G C 0.030 174.937 174.900 0.012 0.000 0.980 70 G CA 0.791 45.898 45.100 0.012 0.000 0.632 70 G HN 0.626 nan 8.290 nan 0.000 0.533 71 K N 1.574 121.981 120.400 0.011 0.000 2.262 71 K HA 0.502 4.817 4.320 -0.008 0.000 0.282 71 K C -2.479 174.129 176.600 0.013 0.000 1.066 71 K CA -2.119 54.174 56.287 0.010 0.000 0.901 71 K CB 1.169 33.673 32.500 0.007 0.000 1.089 71 K HN 0.018 nan 8.250 nan 0.000 0.476 72 P HA 0.024 nan 4.420 nan 0.000 0.268 72 P C -0.908 176.403 177.300 0.019 0.000 1.204 72 P CA -0.030 63.082 63.100 0.020 0.000 0.768 72 P CB 1.094 32.806 31.700 0.020 0.000 0.842 73 S N 1.204 116.918 115.700 0.024 0.000 2.645 73 S HA 0.155 4.620 4.470 -0.008 0.000 0.266 73 S C -0.050 174.573 174.600 0.038 0.000 1.258 73 S CA -0.326 57.885 58.200 0.018 0.000 0.990 73 S CB 0.186 63.396 63.200 0.016 0.000 0.967 73 S HN 0.465 nan 8.310 nan 0.000 0.556 74 D N 1.063 121.489 120.400 0.043 0.000 2.316 74 D HA 0.345 4.981 4.640 -0.008 0.000 0.245 74 D C -0.719 175.700 176.300 0.197 0.000 1.171 74 D CA -0.118 53.950 54.000 0.114 0.000 0.856 74 D CB 0.181 41.071 40.800 0.151 0.000 1.090 74 D HN 0.259 nan 8.370 nan 0.000 0.476 75 L N 3.170 124.486 121.223 0.155 0.000 2.360 75 L HA 0.660 4.995 4.340 -0.008 0.000 0.271 75 L C -0.201 176.750 176.870 0.135 0.000 1.057 75 L CA -1.184 53.749 54.840 0.155 0.000 0.803 75 L CB 1.689 43.800 42.059 0.086 0.000 1.207 75 L HN 0.173 nan 8.230 nan 0.000 0.445 76 V N 1.301 121.291 119.914 0.126 0.000 2.841 76 V HA 0.792 4.907 4.120 -0.008 0.000 0.310 76 V C -0.652 175.491 176.094 0.083 0.000 1.090 76 V CA -0.013 62.308 62.300 0.034 0.000 0.930 76 V CB 2.365 34.128 31.823 -0.100 0.000 1.014 76 V HN 1.001 nan 8.190 nan 0.000 0.425 77 S N 5.229 120.977 115.700 0.080 0.000 2.625 77 S HA 0.687 5.152 4.470 -0.008 0.000 0.271 77 S C -1.189 173.523 174.600 0.188 0.000 1.161 77 S CA -0.790 57.520 58.200 0.183 0.000 0.820 77 S CB 2.075 65.402 63.200 0.211 0.000 1.137 77 S HN 1.096 nan 8.310 nan 0.000 0.470 78 N N 0.028 118.905 118.700 0.295 0.000 2.745 78 N HA 0.233 4.968 4.740 -0.008 0.000 0.256 78 N C -2.206 173.440 175.510 0.226 0.000 1.268 78 N CA -0.242 52.943 53.050 0.225 0.000 0.887 78 N CB 2.205 40.756 38.487 0.106 0.000 1.575 78 N HN 0.854 nan 8.380 nan 0.000 0.496 79 Q N 1.613 121.515 119.800 0.170 0.000 2.353 79 Q HA 0.487 4.822 4.340 -0.008 0.000 0.268 79 Q C -1.471 174.548 176.000 0.032 0.000 1.045 79 Q CA -0.351 55.489 55.803 0.062 0.000 0.811 79 Q CB 1.784 30.592 28.738 0.116 0.000 1.305 79 Q HN 0.568 nan 8.270 nan 0.000 0.447 80 T N 4.007 118.558 114.554 -0.004 0.000 2.887 80 T HA 0.620 4.965 4.350 -0.008 0.000 0.288 80 T C -0.610 174.066 174.700 -0.041 0.000 1.021 80 T CA -0.480 61.622 62.100 0.004 0.000 1.000 80 T CB 0.785 69.671 68.868 0.030 0.000 1.034 80 T HN 0.502 nan 8.240 nan 0.000 0.467 81 I N 3.089 123.636 120.570 -0.038 0.000 2.499 81 I HA 0.414 4.580 4.170 -0.008 0.000 0.288 81 I C -1.367 174.729 176.117 -0.034 0.000 1.048 81 I CA -0.955 60.297 61.300 -0.081 0.000 1.062 81 I CB 1.719 39.670 38.000 -0.082 0.000 1.238 81 I HN 0.266 nan 8.210 nan 0.000 0.426 82 L N 5.378 126.582 121.223 -0.032 0.000 2.329 82 L HA 0.651 4.986 4.340 -0.008 0.000 0.279 82 L C 0.905 177.758 176.870 -0.027 0.000 1.014 82 L CA -0.163 54.674 54.840 -0.004 0.000 0.814 82 L CB 1.625 43.713 42.059 0.048 0.000 1.257 82 L HN 0.818 nan 8.230 nan 0.000 0.424 83 A N 3.068 125.878 122.820 -0.017 0.000 2.826 83 A HA -0.297 4.018 4.320 -0.008 0.000 0.274 83 A C 1.117 178.685 177.584 -0.025 0.000 1.443 83 A CA 1.061 53.087 52.037 -0.018 0.000 0.833 83 A CB -2.320 16.670 19.000 -0.016 0.000 1.023 83 A HN 1.120 nan 8.150 nan 0.000 0.600 84 N N -3.063 115.620 118.700 -0.029 0.000 2.708 84 N HA -0.255 4.481 4.740 -0.008 0.000 0.249 84 N C 0.420 175.906 175.510 -0.040 0.000 1.097 84 N CA 2.477 55.509 53.050 -0.029 0.000 0.710 84 N CB -0.495 37.983 38.487 -0.014 0.000 1.032 84 N HN 1.090 nan 8.380 nan 0.000 0.551 85 K N -1.400 118.959 120.400 -0.069 0.000 2.929 85 K HA 0.323 4.639 4.320 -0.008 0.000 0.188 85 K C -0.780 175.717 176.600 -0.171 0.000 1.654 85 K CA 0.157 56.393 56.287 -0.085 0.000 1.349 85 K CB -0.041 32.424 32.500 -0.057 0.000 1.879 85 K HN 0.100 nan 8.250 nan 0.000 0.626 86 L N 2.933 124.034 121.223 -0.202 0.000 2.260 86 L HA 0.505 4.841 4.340 -0.008 0.000 0.289 86 L C -1.327 175.236 176.870 -0.513 0.000 1.057 86 L CA 0.008 54.642 54.840 -0.343 0.000 0.811 86 L CB 0.726 42.650 42.059 -0.225 0.000 1.184 86 L HN 0.225 nan 8.230 nan 0.000 0.429 87 N N 5.146 123.308 118.700 -0.896 0.000 2.399 87 N HA 0.451 5.187 4.740 -0.008 0.000 0.295 87 N C -1.500 173.241 175.510 -1.282 0.000 1.048 87 N CA -0.284 52.083 53.050 -1.139 0.000 0.886 87 N CB 1.430 38.679 38.487 -2.063 0.000 1.185 87 N HN 0.370 nan 8.380 nan 0.000 0.487 88 F N 0.761 120.370 119.950 -0.568 0.000 2.540 88 F HA 0.551 5.064 4.527 -0.024 0.000 0.317 88 F C 0.126 175.717 175.800 -0.348 0.000 1.104 88 F CA -0.870 56.908 58.000 -0.369 0.000 0.913 88 F CB 1.794 40.673 39.000 -0.201 0.000 1.170 88 F HN 0.337 nan 8.300 nan 0.000 0.450 89 A N 5.120 127.863 122.820 -0.129 0.000 2.330 89 A HA 0.899 5.214 4.320 -0.008 0.000 0.313 89 A C -0.903 176.569 177.584 -0.186 0.000 1.124 89 A CA -0.721 51.065 52.037 -0.418 0.000 0.774 89 A CB 0.831 19.145 19.000 -1.143 0.000 1.198 89 A HN 0.600 nan 8.150 nan 0.000 0.465 90 M N 2.678 122.267 119.600 -0.019 0.000 2.383 90 M HA 0.541 5.017 4.480 -0.008 0.000 0.325 90 M C -1.020 175.433 176.300 0.256 0.000 1.092 90 M CA -0.832 54.538 55.300 0.117 0.000 0.961 90 M CB 0.992 33.635 32.600 0.071 0.000 1.672 90 M HN 0.254 nan 8.290 nan 0.000 0.438 91 V N 1.785 121.846 119.914 0.245 0.000 2.531 91 V HA 0.866 4.982 4.120 -0.008 0.000 0.301 91 V C 0.367 176.571 176.094 0.183 0.000 1.034 91 V CA -0.622 61.828 62.300 0.250 0.000 0.865 91 V CB 1.815 33.807 31.823 0.280 0.000 0.995 91 V HN 1.046 nan 8.190 nan 0.000 0.424 92 G N 2.682 111.584 108.800 0.170 0.000 2.667 92 G HA2 0.877 4.833 3.960 -0.008 0.000 0.310 92 G HA3 0.877 4.833 3.960 -0.008 0.000 0.310 92 G C -0.607 174.420 174.900 0.213 0.000 1.259 92 G CA -0.247 44.958 45.100 0.176 0.000 1.019 92 G HN 1.084 nan 8.290 nan 0.000 0.496 93 S N -1.196 114.622 115.700 0.198 0.000 2.552 93 S HA 0.594 5.059 4.470 -0.008 0.000 0.272 93 S C -1.696 172.861 174.600 -0.072 0.000 1.150 93 S CA -0.854 57.429 58.200 0.139 0.000 0.849 93 S CB 2.385 65.639 63.200 0.090 0.000 1.113 93 S HN 0.701 nan 8.310 nan 0.000 0.458 94 E N 0.923 120.968 120.200 -0.260 0.000 2.191 94 E HA 0.469 4.815 4.350 -0.008 0.000 0.263 94 E C -0.495 175.979 176.600 -0.210 0.000 0.881 94 E CA -0.574 55.546 56.400 -0.466 0.000 0.757 94 E CB 1.367 30.404 29.700 -1.106 0.000 1.147 94 E HN 0.689 nan 8.360 nan 0.000 0.414 95 D N 2.501 122.817 120.400 -0.141 0.000 2.349 95 D HA 0.218 4.854 4.640 -0.008 0.000 0.214 95 D C 0.696 176.956 176.300 -0.066 0.000 1.063 95 D CA 0.274 54.231 54.000 -0.072 0.000 0.847 95 D CB 0.483 41.259 40.800 -0.039 0.000 0.933 95 D HN 0.395 nan 8.370 nan 0.000 0.513 96 G N -0.486 108.257 108.800 -0.094 0.000 3.100 96 G HA2 0.379 4.334 3.960 -0.008 0.000 0.174 96 G HA3 0.379 4.334 3.960 -0.008 0.000 0.174 96 G C 0.369 175.226 174.900 -0.071 0.000 1.136 96 G CA 0.125 45.184 45.100 -0.067 0.000 0.881 96 G HN 0.137 nan 8.290 nan 0.000 0.616 97 T N -2.026 112.496 114.554 -0.054 0.000 2.975 97 T HA 0.133 4.478 4.350 -0.008 0.000 0.261 97 T C 1.192 175.875 174.700 -0.029 0.000 0.984 97 T CA 1.195 63.275 62.100 -0.034 0.000 0.911 97 T CB 0.412 69.270 68.868 -0.017 0.000 1.127 97 T HN 0.404 nan 8.240 nan 0.000 0.514 98 D N 1.776 122.152 120.400 -0.040 0.000 2.347 98 D HA -0.040 4.595 4.640 -0.008 0.000 0.215 98 D C 0.295 176.587 176.300 -0.012 0.000 0.976 98 D CA 0.071 54.057 54.000 -0.022 0.000 0.884 98 D CB -0.805 39.983 40.800 -0.020 0.000 0.915 98 D HN 0.249 nan 8.370 nan 0.000 0.526 99 N N 1.378 120.045 118.700 -0.055 0.000 2.740 99 N HA -0.167 4.568 4.740 -0.008 0.000 0.248 99 N C 0.039 175.614 175.510 0.107 0.000 1.062 99 N CA 1.191 54.245 53.050 0.006 0.000 0.704 99 N CB -1.549 37.038 38.487 0.166 0.000 0.968 99 N HN 0.624 nan 8.380 nan 0.000 0.547 100 D N -1.520 118.880 120.400 0.001 0.000 2.323 100 D HA -0.110 4.525 4.640 -0.008 0.000 0.209 100 D C 0.698 177.072 176.300 0.123 0.000 0.973 100 D CA 0.322 54.358 54.000 0.059 0.000 0.874 100 D CB -0.352 40.457 40.800 0.015 0.000 0.930 100 D HN 0.496 nan 8.370 nan 0.000 0.521 101 Y N 0.219 120.525 120.300 0.010 0.000 4.324 101 Y HA -0.288 4.261 4.550 -0.002 0.000 0.224 101 Y C 0.655 176.566 175.900 0.017 0.000 1.113 101 Y CA 0.847 58.956 58.100 0.015 0.000 1.887 101 Y CB -2.452 36.016 38.460 0.014 0.000 1.602 101 Y HN 0.379 nan 8.280 nan 0.000 0.654 102 N N -1.904 116.827 118.700 0.051 0.000 2.187 102 N HA 0.059 4.795 4.740 -0.008 0.000 0.212 102 N C 0.705 176.235 175.510 0.034 0.000 1.152 102 N CA 0.618 53.694 53.050 0.045 0.000 0.872 102 N CB 0.171 38.670 38.487 0.020 0.000 1.025 102 N HN 0.235 nan 8.380 nan 0.000 0.514 103 D N 0.725 121.131 120.400 0.011 0.000 2.097 103 D HA 0.009 4.644 4.640 -0.008 0.000 0.197 103 D C 0.583 176.911 176.300 0.047 0.000 0.984 103 D CA 1.420 55.426 54.000 0.010 0.000 0.826 103 D CB -0.116 40.669 40.800 -0.026 0.000 0.973 103 D HN 0.426 nan 8.370 nan 0.000 0.460 104 G N 0.112 108.950 108.800 0.064 0.000 2.683 104 G HA2 0.583 4.538 3.960 -0.008 0.000 0.299 104 G HA3 0.583 4.538 3.960 -0.008 0.000 0.299 104 G C -0.859 174.114 174.900 0.121 0.000 1.432 104 G CA -0.449 44.707 45.100 0.094 0.000 0.978 104 G HN -0.015 nan 8.290 nan 0.000 0.513 105 I N 1.406 122.070 120.570 0.158 0.000 2.569 105 I HA 0.680 4.845 4.170 -0.008 0.000 0.296 105 I C 0.157 176.395 176.117 0.202 0.000 1.028 105 I CA -0.984 60.429 61.300 0.188 0.000 1.082 105 I CB 2.402 40.522 38.000 0.200 0.000 1.264 105 I HN 0.568 nan 8.210 nan 0.000 0.429 106 A N 5.757 128.690 122.820 0.188 0.000 2.355 106 A HA 0.830 5.146 4.320 -0.008 0.000 0.317 106 A C -1.160 176.542 177.584 0.196 0.000 1.094 106 A CA -0.511 51.624 52.037 0.163 0.000 0.764 106 A CB 1.643 20.748 19.000 0.176 0.000 1.230 106 A HN 0.402 nan 8.150 nan 0.000 0.448 107 V N 3.236 123.268 119.914 0.195 0.000 2.444 107 V HA 0.453 4.568 4.120 -0.008 0.000 0.294 107 V C -0.908 175.316 176.094 0.216 0.000 1.022 107 V CA -0.367 62.057 62.300 0.207 0.000 0.850 107 V CB 1.161 33.132 31.823 0.246 0.000 0.992 107 V HN 0.749 nan 8.190 nan 0.000 0.426 108 L N 5.818 127.171 121.223 0.218 0.000 2.325 108 L HA 0.665 5.001 4.340 -0.008 0.000 0.278 108 L C 0.067 177.098 176.870 0.269 0.000 1.023 108 L CA -0.120 54.902 54.840 0.304 0.000 0.811 108 L CB 1.799 44.031 42.059 0.288 0.000 1.249 108 L HN 0.846 nan 8.230 nan 0.000 0.431 109 N N 1.351 120.226 118.700 0.291 0.000 2.264 109 N HA 0.599 5.335 4.740 -0.008 0.000 0.288 109 N C -1.679 173.966 175.510 0.224 0.000 1.094 109 N CA -0.718 52.312 53.050 -0.032 0.000 0.817 109 N CB 2.572 40.924 38.487 -0.224 0.000 1.604 109 N HN 0.679 nan 8.380 nan 0.000 0.473 110 W N -0.190 120.997 121.300 -0.189 0.000 3.059 110 W HA 0.654 5.320 4.660 0.010 0.000 0.329 110 W C -3.191 173.240 176.519 -0.147 0.000 1.246 110 W CA -1.470 55.820 57.345 -0.092 0.000 1.190 110 W CB 0.416 29.873 29.460 -0.004 0.000 1.423 110 W HN 0.297 nan 8.180 nan 0.000 0.571 111 P HA 0.331 nan 4.420 nan 0.000 0.276 111 P C -0.455 176.896 177.300 0.084 0.000 1.252 111 P CA -0.097 63.115 63.100 0.186 0.000 0.802 111 P CB 1.845 33.626 31.700 0.134 0.000 1.035 112 L N -0.289 120.994 121.223 0.100 0.000 2.751 112 L HA 0.749 5.084 4.340 -0.008 0.000 0.241 112 L C 1.183 178.076 176.870 0.039 0.000 1.146 112 L CA -0.352 54.522 54.840 0.058 0.000 0.879 112 L CB -0.029 42.068 42.059 0.062 0.000 1.687 112 L HN 0.740 nan 8.230 nan 0.000 0.527 113 G N 0.000 108.816 108.800 0.027 0.000 5.446 113 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 113 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 113 G CA 0.000 45.112 45.100 0.020 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925