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 2chh_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 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 Q N 1.826 121.607 119.800 -0.032 0.000 2.553 2 Q HA 0.257 4.592 4.340 -0.009 0.000 0.221 2 Q C -0.746 175.202 176.000 -0.087 0.000 1.219 2 Q CA -0.069 55.705 55.803 -0.048 0.000 0.955 2 Q CB 0.188 28.896 28.738 -0.049 0.000 1.399 2 Q HN 0.560 nan 8.270 nan 0.000 0.551 3 Q N 0.894 120.653 119.800 -0.069 0.000 2.368 3 Q HA 0.388 4.723 4.340 -0.009 0.000 0.237 3 Q C 0.757 176.660 176.000 -0.162 0.000 0.987 3 Q CA 0.761 56.506 55.803 -0.096 0.000 0.896 3 Q CB 0.735 29.457 28.738 -0.027 0.000 1.241 3 Q HN 0.875 nan 8.270 nan 0.000 0.485 4 G N -0.015 108.613 108.800 -0.287 0.000 2.159 4 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.256 4 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.256 4 G C -0.129 174.367 174.900 -0.673 0.000 0.977 4 G CA 0.187 45.060 45.100 -0.380 0.000 0.652 4 G HN 0.371 nan 8.290 nan 0.000 0.531 5 V N 0.724 120.174 119.914 -0.773 0.000 2.398 5 V HA 0.825 4.939 4.120 -0.009 0.000 0.286 5 V C -0.341 175.299 176.094 -0.757 0.000 1.026 5 V CA -0.569 61.391 62.300 -0.567 0.000 0.868 5 V CB 1.220 32.886 31.823 -0.263 0.000 0.982 5 V HN 0.237 nan 8.190 nan 0.000 0.443 6 F N 1.102 121.038 119.950 -0.023 0.000 2.578 6 F HA 0.526 5.045 4.527 -0.014 0.000 0.311 6 F C 0.350 176.095 175.800 -0.091 0.000 1.094 6 F CA -0.763 57.219 58.000 -0.030 0.000 0.923 6 F CB 2.155 41.142 39.000 -0.022 0.000 1.230 6 F HN 0.243 nan 8.300 nan 0.000 0.450 7 T N 4.412 119.039 114.554 0.122 0.000 2.738 7 T HA 0.591 4.935 4.350 -0.009 0.000 0.298 7 T C -0.332 174.332 174.700 -0.060 0.000 0.962 7 T CA -0.324 61.780 62.100 0.006 0.000 0.972 7 T CB 0.326 69.207 68.868 0.021 0.000 0.928 7 T HN 0.163 nan 8.240 nan 0.000 0.474 8 L N 5.594 126.665 121.223 -0.252 0.000 2.387 8 L HA 0.542 4.877 4.340 -0.009 0.000 0.266 8 L C -1.850 174.858 176.870 -0.270 0.000 1.059 8 L CA -2.322 52.227 54.840 -0.484 0.000 0.801 8 L CB 0.207 41.705 42.059 -0.935 0.000 1.223 8 L HN 0.366 nan 8.230 nan 0.000 0.456 9 P HA 0.110 nan 4.420 nan 0.000 0.267 9 P C -0.994 176.228 177.300 -0.130 0.000 1.200 9 P CA -0.396 62.639 63.100 -0.109 0.000 0.772 9 P CB 0.412 32.090 31.700 -0.036 0.000 0.855 10 A N 2.792 125.570 122.820 -0.070 0.000 2.425 10 A HA 0.152 4.467 4.320 -0.009 0.000 0.242 10 A C 1.009 178.572 177.584 -0.035 0.000 1.077 10 A CA 0.148 52.154 52.037 -0.053 0.000 0.781 10 A CB -0.865 18.117 19.000 -0.030 0.000 1.020 10 A HN 0.704 nan 8.150 nan 0.000 0.494 11 N N -0.616 118.071 118.700 -0.020 0.000 2.725 11 N HA -0.147 4.587 4.740 -0.009 0.000 0.251 11 N C -0.524 174.990 175.510 0.006 0.000 1.031 11 N CA 1.489 54.538 53.050 -0.001 0.000 0.720 11 N CB -1.183 37.303 38.487 -0.000 0.000 0.930 11 N HN 0.741 nan 8.380 nan 0.000 0.543 12 T N 0.488 115.046 114.554 0.007 0.000 2.848 12 T HA 0.439 4.783 4.350 -0.009 0.000 0.285 12 T C -0.194 174.558 174.700 0.087 0.000 0.995 12 T CA -0.464 61.650 62.100 0.025 0.000 0.970 12 T CB 1.357 70.206 68.868 -0.032 0.000 0.976 12 T HN 0.137 nan 8.240 nan 0.000 0.441 13 S N 2.958 118.708 115.700 0.084 0.000 2.549 13 S HA 0.574 5.039 4.470 -0.009 0.000 0.279 13 S C -0.356 174.361 174.600 0.195 0.000 1.321 13 S CA -0.533 57.716 58.200 0.081 0.000 1.054 13 S CB -0.236 62.982 63.200 0.030 0.000 0.899 13 S HN 0.603 nan 8.310 nan 0.000 0.497 14 F N -0.734 119.225 119.950 0.014 0.000 2.599 14 F HA 0.851 5.373 4.527 -0.007 0.000 0.311 14 F C 0.081 175.931 175.800 0.084 0.000 1.076 14 F CA -1.253 56.792 58.000 0.076 0.000 0.937 14 F CB 0.855 39.864 39.000 0.015 0.000 1.282 14 F HN 0.575 nan 8.300 nan 0.000 0.460 15 G N 0.935 109.848 108.800 0.188 0.000 2.389 15 G HA2 0.557 4.512 3.960 -0.009 0.000 0.317 15 G HA3 0.557 4.512 3.960 -0.009 0.000 0.317 15 G C -1.846 173.183 174.900 0.214 0.000 1.137 15 G CA -0.984 44.165 45.100 0.082 0.000 0.870 15 G HN 1.008 nan 8.290 nan 0.000 0.496 16 V N 1.232 121.219 119.914 0.122 0.000 2.686 16 V HA 0.783 4.898 4.120 -0.009 0.000 0.306 16 V C -0.606 175.482 176.094 -0.010 0.000 1.065 16 V CA -0.408 61.995 62.300 0.172 0.000 0.894 16 V CB 2.246 34.256 31.823 0.312 0.000 1.004 16 V HN 0.850 nan 8.190 nan 0.000 0.424 17 T N 5.892 120.378 114.554 -0.113 0.000 2.861 17 T HA 0.852 5.196 4.350 -0.009 0.000 0.287 17 T C -0.486 173.893 174.700 -0.535 0.000 1.003 17 T CA -0.059 61.819 62.100 -0.370 0.000 0.977 17 T CB 1.633 70.389 68.868 -0.187 0.000 0.996 17 T HN 1.172 nan 8.240 nan 0.000 0.448 18 A N 2.687 124.936 122.820 -0.952 0.000 2.374 18 A HA 0.959 5.273 4.320 -0.009 0.000 0.317 18 A C -1.455 175.666 177.584 -0.772 0.000 1.094 18 A CA -0.700 50.910 52.037 -0.711 0.000 0.765 18 A CB 0.923 19.402 19.000 -0.869 0.000 1.268 18 A HN 0.709 nan 8.150 nan 0.000 0.438 19 F N 0.105 119.992 119.950 -0.106 0.000 2.599 19 F HA 0.727 5.249 4.527 -0.009 0.000 0.311 19 F C 0.464 176.255 175.800 -0.016 0.000 1.076 19 F CA -0.510 57.460 58.000 -0.050 0.000 0.937 19 F CB 2.456 41.435 39.000 -0.035 0.000 1.282 19 F HN 0.750 nan 8.300 nan 0.000 0.460 20 A N 1.253 124.185 122.820 0.187 0.000 2.355 20 A HA 0.726 5.040 4.320 -0.009 0.000 0.324 20 A C -0.915 176.731 177.584 0.102 0.000 1.117 20 A CA -0.689 51.419 52.037 0.118 0.000 0.785 20 A CB 0.852 19.899 19.000 0.078 0.000 1.254 20 A HN 0.788 nan 8.150 nan 0.000 0.453 21 N N 0.771 119.509 118.700 0.064 0.000 2.752 21 N HA 0.508 5.242 4.740 -0.009 0.000 0.260 21 N C -1.117 174.406 175.510 0.021 0.000 1.562 21 N CA 0.174 53.246 53.050 0.035 0.000 0.788 21 N CB 1.549 40.047 38.487 0.018 0.000 1.192 21 N HN 0.920 nan 8.380 nan 0.000 0.503 22 A N -0.449 122.384 122.820 0.022 0.000 2.594 22 A HA 0.709 5.024 4.320 -0.009 0.000 0.296 22 A C 0.221 177.813 177.584 0.013 0.000 1.061 22 A CA -0.343 51.701 52.037 0.012 0.000 0.689 22 A CB 0.752 19.760 19.000 0.013 0.000 1.280 22 A HN 0.256 nan 8.150 nan 0.000 0.406 23 A N 1.168 123.992 122.820 0.007 0.000 1.970 23 A HA 0.131 4.446 4.320 -0.009 0.000 0.216 23 A C 0.818 178.408 177.584 0.009 0.000 1.170 23 A CA 0.969 53.011 52.037 0.008 0.000 0.645 23 A CB -0.353 18.649 19.000 0.004 0.000 0.816 23 A HN 0.723 nan 8.150 nan 0.000 0.447 24 N N 0.564 119.268 118.700 0.008 0.000 2.513 24 N HA 0.248 4.983 4.740 -0.009 0.000 0.274 24 N C -0.574 174.946 175.510 0.017 0.000 1.189 24 N CA 0.161 53.217 53.050 0.009 0.000 0.975 24 N CB 0.579 39.069 38.487 0.004 0.000 1.157 24 N HN 0.097 nan 8.380 nan 0.000 0.465 25 T N 2.732 117.297 114.554 0.019 0.000 2.799 25 T HA 0.075 4.420 4.350 -0.009 0.000 0.296 25 T C 0.317 175.035 174.700 0.031 0.000 0.947 25 T CA -0.286 61.829 62.100 0.026 0.000 1.141 25 T CB 0.235 69.117 68.868 0.023 0.000 0.891 25 T HN 0.133 nan 8.240 nan 0.000 0.533 26 Q N 2.435 122.260 119.800 0.042 0.000 2.235 26 Q HA 0.367 4.702 4.340 -0.009 0.000 0.250 26 Q C -0.190 175.849 176.000 0.064 0.000 0.909 26 Q CA -0.195 55.639 55.803 0.052 0.000 0.910 26 Q CB 1.450 30.226 28.738 0.063 0.000 1.223 26 Q HN 0.524 nan 8.270 nan 0.000 0.432 27 T N 3.071 117.664 114.554 0.065 0.000 2.809 27 T HA 0.577 4.922 4.350 -0.009 0.000 0.296 27 T C 0.092 174.851 174.700 0.097 0.000 1.015 27 T CA -0.367 61.777 62.100 0.073 0.000 0.954 27 T CB 0.268 69.164 68.868 0.047 0.000 0.950 27 T HN 0.327 nan 8.240 nan 0.000 0.450 28 I N 3.684 124.343 120.570 0.148 0.000 2.382 28 I HA 0.343 4.508 4.170 -0.009 0.000 0.286 28 I C 0.013 176.260 176.117 0.216 0.000 1.002 28 I CA -0.714 60.703 61.300 0.195 0.000 1.135 28 I CB 1.588 39.733 38.000 0.241 0.000 1.288 28 I HN 0.405 nan 8.210 nan 0.000 0.448 29 Q N 5.035 124.928 119.800 0.155 0.000 2.312 29 Q HA 0.609 4.943 4.340 -0.009 0.000 0.263 29 Q C -1.126 174.965 176.000 0.152 0.000 0.995 29 Q CA -0.840 55.030 55.803 0.112 0.000 0.853 29 Q CB 3.357 32.132 28.738 0.062 0.000 1.300 29 Q HN 0.404 nan 8.270 nan 0.000 0.448 30 V N 3.761 123.763 119.914 0.147 0.000 2.357 30 V HA 0.340 4.454 4.120 -0.009 0.000 0.284 30 V C -0.795 175.379 176.094 0.133 0.000 1.018 30 V CA -0.690 61.726 62.300 0.193 0.000 0.841 30 V CB 0.840 32.829 31.823 0.276 0.000 0.991 30 V HN 0.548 nan 8.190 nan 0.000 0.437 31 L N 5.754 127.048 121.223 0.119 0.000 2.309 31 L HA 0.642 4.976 4.340 -0.009 0.000 0.282 31 L C -0.161 176.763 176.870 0.089 0.000 1.036 31 L CA -0.203 54.685 54.840 0.079 0.000 0.806 31 L CB 1.906 43.994 42.059 0.048 0.000 1.220 31 L HN 0.380 nan 8.230 nan 0.000 0.429 32 V N 2.281 122.241 119.914 0.077 0.000 2.407 32 V HA 0.336 4.451 4.120 -0.009 0.000 0.291 32 V C -0.572 175.541 176.094 0.032 0.000 1.018 32 V CA -0.759 61.582 62.300 0.068 0.000 0.842 32 V CB 1.391 33.279 31.823 0.108 0.000 0.996 32 V HN 0.816 nan 8.190 nan 0.000 0.426 33 D N 4.704 125.111 120.400 0.012 0.000 2.689 33 D HA -0.195 4.440 4.640 -0.009 0.000 0.237 33 D C 0.838 177.141 176.300 0.005 0.000 1.148 33 D CA 1.085 55.087 54.000 0.003 0.000 0.656 33 D CB -0.721 40.081 40.800 0.002 0.000 1.050 33 D HN 0.874 nan 8.370 nan 0.000 0.426 34 N N -2.643 116.061 118.700 0.007 0.000 2.828 34 N HA -0.204 4.531 4.740 -0.009 0.000 0.248 34 N C -0.388 175.127 175.510 0.009 0.000 1.044 34 N CA 1.099 54.152 53.050 0.006 0.000 0.851 34 N CB -0.847 37.640 38.487 0.000 0.000 1.136 34 N HN 0.330 nan 8.380 nan 0.000 0.572 35 V N 1.178 121.100 119.914 0.014 0.000 2.487 35 V HA 0.358 4.473 4.120 -0.009 0.000 0.298 35 V C 0.643 176.747 176.094 0.017 0.000 1.028 35 V CA -0.846 61.461 62.300 0.011 0.000 0.860 35 V CB 2.325 34.152 31.823 0.007 0.000 0.991 35 V HN -0.058 nan 8.190 nan 0.000 0.427 36 V N 6.459 126.379 119.914 0.010 0.000 2.485 36 V HA 0.139 4.253 4.120 -0.009 0.000 0.287 36 V C 1.131 177.222 176.094 -0.005 0.000 1.022 36 V CA 0.182 62.487 62.300 0.008 0.000 1.067 36 V CB 0.707 32.528 31.823 -0.004 0.000 0.967 36 V HN 0.851 nan 8.190 nan 0.000 0.479 37 K N 3.198 123.599 120.400 0.001 0.000 2.367 37 K HA 0.492 4.806 4.320 -0.009 0.000 0.195 37 K C 0.306 176.863 176.600 -0.072 0.000 1.060 37 K CA 0.557 56.832 56.287 -0.020 0.000 1.022 37 K CB 1.322 33.829 32.500 0.012 0.000 0.894 37 K HN 0.715 nan 8.250 nan 0.000 0.540 38 A N 0.566 123.328 122.820 -0.096 0.000 2.574 38 A HA 0.651 4.965 4.320 -0.009 0.000 0.297 38 A C -1.135 176.266 177.584 -0.306 0.000 1.062 38 A CA -0.452 51.429 52.037 -0.260 0.000 0.686 38 A CB 1.485 20.306 19.000 -0.298 0.000 1.285 38 A HN -0.037 nan 8.150 nan 0.000 0.403 39 T N 1.469 115.732 114.554 -0.485 0.000 2.921 39 T HA 0.656 5.000 4.350 -0.009 0.000 0.297 39 T C -1.329 173.054 174.700 -0.528 0.000 1.013 39 T CA -0.028 61.869 62.100 -0.337 0.000 0.990 39 T CB 0.500 69.275 68.868 -0.156 0.000 1.023 39 T HN 0.376 nan 8.240 nan 0.000 0.447 40 F N 1.429 121.381 119.950 0.004 0.000 2.482 40 F HA 0.669 5.192 4.527 -0.006 0.000 0.331 40 F C 0.650 176.450 175.800 0.001 0.000 1.115 40 F CA -0.710 57.286 58.000 -0.007 0.000 0.955 40 F CB 2.283 41.273 39.000 -0.017 0.000 1.136 40 F HN 0.357 nan 8.300 nan 0.000 0.452 41 T N 1.451 116.101 114.554 0.160 0.000 2.916 41 T HA 0.829 5.174 4.350 -0.009 0.000 0.298 41 T C -0.271 174.476 174.700 0.079 0.000 1.031 41 T CA -0.933 61.223 62.100 0.094 0.000 0.993 41 T CB 1.861 70.759 68.868 0.049 0.000 1.045 41 T HN 1.077 nan 8.240 nan 0.000 0.454 42 G N 1.333 110.172 108.800 0.065 0.000 2.324 42 G HA2 0.530 4.485 3.960 -0.009 0.000 0.293 42 G HA3 0.530 4.485 3.960 -0.009 0.000 0.293 42 G C -1.226 173.702 174.900 0.046 0.000 1.297 42 G CA -0.144 44.986 45.100 0.049 0.000 0.853 42 G HN 1.183 nan 8.290 nan 0.000 0.535 43 S N -1.775 113.949 115.700 0.039 0.000 2.685 43 S HA 1.043 5.507 4.470 -0.009 0.000 0.282 43 S C -0.065 174.557 174.600 0.036 0.000 1.159 43 S CA 0.269 58.490 58.200 0.036 0.000 0.833 43 S CB 1.803 65.020 63.200 0.027 0.000 1.151 43 S HN 2.870 nan 8.310 nan 0.000 0.485 44 G N -0.166 108.654 108.800 0.034 0.000 2.326 44 G HA2 0.344 4.298 3.960 -0.009 0.000 0.478 44 G HA3 0.344 4.298 3.960 -0.009 0.000 0.478 44 G C -0.068 174.852 174.900 0.034 0.000 1.551 44 G CA 0.075 45.195 45.100 0.033 0.000 0.946 44 G HN 1.644 nan 8.290 nan 0.000 0.671 45 T N -2.341 112.228 114.554 0.026 0.000 3.105 45 T HA 0.510 4.855 4.350 -0.009 0.000 0.253 45 T C 1.065 175.776 174.700 0.018 0.000 1.047 45 T CA 0.857 62.968 62.100 0.020 0.000 0.944 45 T CB 0.664 69.539 68.868 0.012 0.000 1.016 45 T HN 1.335 nan 8.240 nan 0.000 0.544 46 S N 1.657 117.373 115.700 0.026 0.000 2.062 46 S HA 0.355 4.819 4.470 -0.009 0.000 0.163 46 S C -0.627 173.996 174.600 0.038 0.000 1.612 46 S CA -0.456 57.756 58.200 0.021 0.000 1.251 46 S CB -0.847 62.363 63.200 0.016 0.000 1.174 46 S HN 0.341 nan 8.310 nan 0.000 0.428 47 D N 1.808 122.233 120.400 0.043 0.000 2.697 47 D HA -0.177 4.457 4.640 -0.009 0.000 0.238 47 D C -0.157 176.264 176.300 0.202 0.000 1.152 47 D CA 0.868 54.919 54.000 0.085 0.000 0.666 47 D CB -0.687 40.099 40.800 -0.024 0.000 1.037 47 D HN 0.547 nan 8.370 nan 0.000 0.423 48 K N 0.880 121.374 120.400 0.156 0.000 2.395 48 K HA 0.147 4.462 4.320 -0.009 0.000 0.283 48 K C -0.070 176.616 176.600 0.144 0.000 1.068 48 K CA -0.224 56.138 56.287 0.126 0.000 1.039 48 K CB 0.186 32.731 32.500 0.076 0.000 0.924 48 K HN 0.423 nan 8.250 nan 0.000 0.468 49 L N 6.875 128.153 121.223 0.093 0.000 2.456 49 L HA 0.086 4.420 4.340 -0.009 0.000 0.277 49 L C 0.417 177.191 176.870 -0.160 0.000 1.124 49 L CA -0.074 54.663 54.840 -0.170 0.000 0.880 49 L CB 0.284 42.246 42.059 -0.161 0.000 1.192 49 L HN 0.843 nan 8.230 nan 0.000 0.463 50 L N 5.441 126.529 121.223 -0.224 0.000 2.313 50 L HA 0.312 4.647 4.340 -0.009 0.000 0.214 50 L C 1.052 177.926 176.870 0.006 0.000 1.119 50 L CA 0.554 55.350 54.840 -0.072 0.000 0.809 50 L CB -0.565 41.480 42.059 -0.023 0.000 0.933 50 L HN 0.856 nan 8.230 nan 0.000 0.449 51 G N -1.309 107.386 108.800 -0.176 0.000 2.336 51 G HA2 0.254 4.208 3.960 -0.009 0.000 0.300 51 G HA3 0.254 4.208 3.960 -0.009 0.000 0.300 51 G C -1.685 173.081 174.900 -0.222 0.000 1.375 51 G CA -0.274 44.827 45.100 0.002 0.000 0.885 51 G HN -0.161 nan 8.290 nan 0.000 0.599 52 S N -0.859 114.854 115.700 0.022 0.000 2.546 52 S HA 0.755 5.220 4.470 -0.009 0.000 0.272 52 S C -0.962 173.710 174.600 0.120 0.000 1.140 52 S CA -0.322 57.869 58.200 -0.016 0.000 0.920 52 S CB 1.844 65.005 63.200 -0.064 0.000 1.083 52 S HN 0.969 nan 8.310 nan 0.000 0.476 53 Q N 2.796 122.680 119.800 0.140 0.000 2.377 53 Q HA 0.664 4.999 4.340 -0.009 0.000 0.279 53 Q C -1.933 174.044 176.000 -0.038 0.000 1.049 53 Q CA -0.745 55.105 55.803 0.079 0.000 0.825 53 Q CB 2.086 30.903 28.738 0.131 0.000 1.401 53 Q HN 0.546 nan 8.270 nan 0.000 0.404 54 V N 4.446 124.302 119.914 -0.097 0.000 2.427 54 V HA 0.540 4.654 4.120 -0.009 0.000 0.286 54 V C -0.358 175.570 176.094 -0.276 0.000 1.034 54 V CA -0.397 61.787 62.300 -0.192 0.000 0.893 54 V CB 1.236 32.995 31.823 -0.106 0.000 0.982 54 V HN 0.675 nan 8.190 nan 0.000 0.452 55 L N 3.588 124.487 121.223 -0.540 0.000 2.350 55 L HA 0.582 4.916 4.340 -0.009 0.000 0.260 55 L C -0.067 176.587 176.870 -0.361 0.000 1.015 55 L CA -0.674 53.873 54.840 -0.488 0.000 0.821 55 L CB 2.177 43.857 42.059 -0.632 0.000 1.370 55 L HN 0.554 nan 8.230 nan 0.000 0.416 56 N N 0.122 118.762 118.700 -0.100 0.000 2.499 56 N HA 0.054 4.789 4.740 -0.009 0.000 0.281 56 N C 0.692 176.322 175.510 0.200 0.000 1.098 56 N CA 0.030 53.106 53.050 0.043 0.000 0.979 56 N CB 1.765 40.262 38.487 0.016 0.000 1.121 56 N HN 0.719 nan 8.380 nan 0.000 0.466 57 S N 2.100 117.938 115.700 0.230 0.000 2.607 57 S HA 0.123 4.587 4.470 -0.009 0.000 0.224 57 S C 1.326 175.947 174.600 0.035 0.000 0.969 57 S CA 0.408 58.694 58.200 0.144 0.000 0.927 57 S CB -0.548 62.599 63.200 -0.089 0.000 0.772 57 S HN 0.960 nan 8.310 nan 0.000 0.533 58 G N 2.214 111.037 108.800 0.037 0.000 2.583 58 G HA2 -0.424 3.531 3.960 -0.009 0.000 0.292 58 G HA3 -0.424 3.531 3.960 -0.009 0.000 0.292 58 G C 1.062 175.954 174.900 -0.013 0.000 1.203 58 G CA 1.328 46.435 45.100 0.011 0.000 0.987 58 G HN 1.386 nan 8.290 nan 0.000 0.554 59 S N 0.484 116.173 115.700 -0.018 0.000 2.515 59 S HA 0.352 4.816 4.470 -0.009 0.000 0.231 59 S C 2.276 176.847 174.600 -0.049 0.000 0.987 59 S CA 1.648 59.832 58.200 -0.027 0.000 0.936 59 S CB 0.088 63.276 63.200 -0.021 0.000 0.766 59 S HN 2.857 nan 8.310 nan 0.000 0.528 60 G N 0.165 108.921 108.800 -0.073 0.000 2.211 60 G HA2 -0.012 3.942 3.960 -0.009 0.000 0.201 60 G HA3 -0.012 3.942 3.960 -0.009 0.000 0.201 60 G C 0.156 174.979 174.900 -0.127 0.000 0.997 60 G CA -0.227 44.795 45.100 -0.130 0.000 0.652 60 G HN 1.322 nan 8.290 nan 0.000 0.500 61 A N 0.746 123.520 122.820 -0.077 0.000 2.527 61 A HA 0.715 5.029 4.320 -0.009 0.000 0.313 61 A C -0.057 177.494 177.584 -0.054 0.000 1.410 61 A CA 0.058 52.060 52.037 -0.057 0.000 1.060 61 A CB -0.034 18.945 19.000 -0.035 0.000 1.137 61 A HN 0.497 nan 8.150 nan 0.000 0.542 62 I N 1.822 122.351 120.570 -0.068 0.000 2.437 62 I HA 0.440 4.604 4.170 -0.009 0.000 0.298 62 I C 0.317 176.434 176.117 0.001 0.000 0.984 62 I CA -0.135 61.146 61.300 -0.033 0.000 1.214 62 I CB 1.769 39.701 38.000 -0.114 0.000 1.365 62 I HN 0.609 nan 8.210 nan 0.000 0.469 63 K N 6.115 126.531 120.400 0.028 0.000 2.468 63 K HA 0.597 4.912 4.320 -0.009 0.000 0.252 63 K C -1.696 174.946 176.600 0.070 0.000 0.932 63 K CA -0.620 55.667 56.287 0.001 0.000 0.794 63 K CB 1.501 33.992 32.500 -0.016 0.000 1.241 63 K HN 0.344 nan 8.250 nan 0.000 0.428 64 I N 3.689 124.302 120.570 0.071 0.000 2.377 64 I HA 0.304 4.469 4.170 -0.009 0.000 0.293 64 I C -0.277 175.889 176.117 0.082 0.000 0.987 64 I CA -0.495 60.883 61.300 0.130 0.000 1.185 64 I CB 1.495 39.623 38.000 0.213 0.000 1.341 64 I HN 0.669 nan 8.210 nan 0.000 0.455 65 Q N 4.386 124.240 119.800 0.091 0.000 2.342 65 Q HA 0.722 5.057 4.340 -0.009 0.000 0.267 65 Q C -1.231 174.820 176.000 0.086 0.000 1.038 65 Q CA -0.768 55.077 55.803 0.070 0.000 0.832 65 Q CB 3.349 32.118 28.738 0.051 0.000 1.323 65 Q HN 0.409 nan 8.270 nan 0.000 0.448 66 V N 1.414 121.373 119.914 0.074 0.000 2.531 66 V HA 0.579 4.693 4.120 -0.009 0.000 0.301 66 V C -0.683 175.442 176.094 0.052 0.000 1.034 66 V CA -0.550 61.794 62.300 0.075 0.000 0.865 66 V CB 1.924 33.796 31.823 0.082 0.000 0.995 66 V HN 0.771 nan 8.190 nan 0.000 0.424 67 S N 2.599 118.327 115.700 0.048 0.000 2.595 67 S HA 0.786 5.251 4.470 -0.009 0.000 0.281 67 S C -0.894 173.723 174.600 0.029 0.000 1.117 67 S CA -0.711 57.508 58.200 0.033 0.000 0.873 67 S CB 2.352 65.569 63.200 0.029 0.000 1.108 67 S HN 0.441 nan 8.310 nan 0.000 0.477 68 V N 2.451 122.377 119.914 0.019 0.000 2.376 68 V HA 0.387 4.502 4.120 -0.009 0.000 0.287 68 V C -0.142 175.960 176.094 0.013 0.000 1.015 68 V CA -0.789 61.520 62.300 0.016 0.000 0.834 68 V CB 0.600 32.428 31.823 0.009 0.000 1.001 68 V HN 1.066 nan 8.190 nan 0.000 0.428 69 N N 4.177 122.885 118.700 0.014 0.000 2.716 69 N HA -0.252 4.483 4.740 -0.009 0.000 0.250 69 N C 1.141 176.657 175.510 0.010 0.000 1.033 69 N CA 0.891 53.947 53.050 0.011 0.000 0.727 69 N CB -0.684 37.809 38.487 0.008 0.000 0.950 69 N HN 1.346 nan 8.380 nan 0.000 0.541 70 G N -0.645 108.162 108.800 0.012 0.000 2.213 70 G HA2 -0.361 3.594 3.960 -0.009 0.000 0.236 70 G HA3 -0.361 3.594 3.960 -0.009 0.000 0.236 70 G C 0.033 174.940 174.900 0.011 0.000 0.991 70 G CA 0.422 45.528 45.100 0.011 0.000 0.629 70 G HN 0.521 nan 8.290 nan 0.000 0.517 71 K N 1.790 122.196 120.400 0.010 0.000 2.262 71 K HA 0.518 4.832 4.320 -0.009 0.000 0.282 71 K C -2.513 174.094 176.600 0.012 0.000 1.066 71 K CA -2.117 54.176 56.287 0.009 0.000 0.901 71 K CB 1.182 33.685 32.500 0.006 0.000 1.089 71 K HN 0.021 nan 8.250 nan 0.000 0.476 72 P HA 0.008 nan 4.420 nan 0.000 0.268 72 P C -0.908 176.403 177.300 0.017 0.000 1.204 72 P CA 0.019 63.130 63.100 0.019 0.000 0.768 72 P CB 1.096 32.807 31.700 0.019 0.000 0.842 73 S N 1.274 116.987 115.700 0.021 0.000 2.645 73 S HA 0.158 4.622 4.470 -0.009 0.000 0.266 73 S C -0.049 174.572 174.600 0.034 0.000 1.258 73 S CA -0.305 57.903 58.200 0.014 0.000 0.990 73 S CB 0.176 63.382 63.200 0.011 0.000 0.967 73 S HN 0.458 nan 8.310 nan 0.000 0.556 74 D N 1.055 121.477 120.400 0.036 0.000 2.316 74 D HA 0.346 4.980 4.640 -0.009 0.000 0.245 74 D C -0.757 175.656 176.300 0.189 0.000 1.171 74 D CA -0.131 53.934 54.000 0.108 0.000 0.856 74 D CB 0.198 41.085 40.800 0.144 0.000 1.090 74 D HN 0.258 nan 8.370 nan 0.000 0.476 75 L N 3.470 124.787 121.223 0.158 0.000 2.343 75 L HA 0.611 4.946 4.340 -0.009 0.000 0.275 75 L C -0.089 176.870 176.870 0.149 0.000 1.056 75 L CA -1.202 53.733 54.840 0.159 0.000 0.804 75 L CB 1.470 43.582 42.059 0.087 0.000 1.203 75 L HN 0.248 nan 8.230 nan 0.000 0.440 76 V N -0.708 119.292 119.914 0.144 0.000 2.876 76 V HA 0.945 5.060 4.120 -0.009 0.000 0.312 76 V C -0.365 175.784 176.094 0.092 0.000 1.085 76 V CA -0.470 61.859 62.300 0.048 0.000 0.945 76 V CB 1.663 33.441 31.823 -0.075 0.000 1.017 76 V HN 0.916 nan 8.190 nan 0.000 0.428 77 S N 1.828 117.580 115.700 0.087 0.000 2.588 77 S HA 0.703 5.167 4.470 -0.009 0.000 0.269 77 S C -1.254 173.462 174.600 0.193 0.000 1.157 77 S CA -0.673 57.641 58.200 0.190 0.000 0.824 77 S CB 2.102 65.436 63.200 0.223 0.000 1.126 77 S HN 1.354 nan 8.310 nan 0.000 0.464 78 N N 0.101 118.975 118.700 0.291 0.000 2.745 78 N HA 0.252 4.987 4.740 -0.009 0.000 0.256 78 N C -2.148 173.489 175.510 0.212 0.000 1.268 78 N CA -0.217 52.962 53.050 0.214 0.000 0.887 78 N CB 2.320 40.866 38.487 0.100 0.000 1.575 78 N HN 0.852 nan 8.380 nan 0.000 0.496 79 Q N 1.456 121.353 119.800 0.161 0.000 2.365 79 Q HA 0.472 4.807 4.340 -0.009 0.000 0.269 79 Q C -1.601 174.417 176.000 0.030 0.000 1.061 79 Q CA -0.405 55.430 55.803 0.053 0.000 0.816 79 Q CB 2.059 30.860 28.738 0.105 0.000 1.325 79 Q HN 0.576 nan 8.270 nan 0.000 0.446 80 T N 3.374 117.925 114.554 -0.006 0.000 2.906 80 T HA 0.675 5.019 4.350 -0.009 0.000 0.295 80 T C -1.208 173.467 174.700 -0.041 0.000 1.061 80 T CA -0.522 61.578 62.100 0.001 0.000 1.000 80 T CB 0.835 69.714 68.868 0.018 0.000 1.103 80 T HN 0.551 nan 8.240 nan 0.000 0.486 81 I N 4.523 125.069 120.570 -0.040 0.000 2.447 81 I HA 0.447 4.612 4.170 -0.009 0.000 0.287 81 I C -0.785 175.310 176.117 -0.036 0.000 1.023 81 I CA -0.850 60.400 61.300 -0.083 0.000 1.083 81 I CB 1.872 39.821 38.000 -0.085 0.000 1.245 81 I HN 0.377 nan 8.210 nan 0.000 0.434 82 L N 5.604 126.808 121.223 -0.032 0.000 2.325 82 L HA 0.593 4.927 4.340 -0.009 0.000 0.278 82 L C 1.022 177.875 176.870 -0.029 0.000 1.023 82 L CA -0.681 54.156 54.840 -0.006 0.000 0.811 82 L CB 1.754 43.840 42.059 0.045 0.000 1.249 82 L HN 0.893 nan 8.230 nan 0.000 0.431 83 A N 2.800 125.609 122.820 -0.018 0.000 2.798 83 A HA -0.291 4.023 4.320 -0.009 0.000 0.282 83 A C 1.043 178.611 177.584 -0.027 0.000 1.464 83 A CA 1.140 53.166 52.037 -0.019 0.000 0.844 83 A CB -2.031 16.959 19.000 -0.017 0.000 1.006 83 A HN 1.121 nan 8.150 nan 0.000 0.577 84 N N -3.214 115.468 118.700 -0.030 0.000 2.681 84 N HA -0.241 4.493 4.740 -0.009 0.000 0.250 84 N C 0.806 176.291 175.510 -0.041 0.000 1.133 84 N CA 2.297 55.330 53.050 -0.029 0.000 0.732 84 N CB -0.234 38.244 38.487 -0.015 0.000 1.107 84 N HN 0.802 nan 8.380 nan 0.000 0.559 85 K N -1.344 119.014 120.400 -0.069 0.000 2.642 85 K HA 0.268 4.583 4.320 -0.009 0.000 0.214 85 K C -0.055 176.443 176.600 -0.170 0.000 1.451 85 K CA -0.058 56.179 56.287 -0.083 0.000 0.917 85 K CB -0.381 32.084 32.500 -0.060 0.000 1.779 85 K HN 0.125 nan 8.250 nan 0.000 0.447 86 L N 3.623 124.725 121.223 -0.201 0.000 2.278 86 L HA 0.314 4.648 4.340 -0.009 0.000 0.287 86 L C -0.710 175.855 176.870 -0.509 0.000 1.072 86 L CA 0.084 54.719 54.840 -0.342 0.000 0.819 86 L CB 0.240 42.165 42.059 -0.223 0.000 1.176 86 L HN 0.158 nan 8.230 nan 0.000 0.435 87 N N 5.220 123.387 118.700 -0.887 0.000 2.399 87 N HA 0.445 5.179 4.740 -0.009 0.000 0.295 87 N C -1.456 173.286 175.510 -1.280 0.000 1.048 87 N CA -0.287 52.084 53.050 -1.132 0.000 0.886 87 N CB 1.385 38.641 38.487 -2.052 0.000 1.185 87 N HN 0.375 nan 8.380 nan 0.000 0.487 88 F N 0.712 120.320 119.950 -0.571 0.000 2.540 88 F HA 0.564 5.077 4.527 -0.024 0.000 0.317 88 F C 0.103 175.695 175.800 -0.346 0.000 1.104 88 F CA -0.873 56.904 58.000 -0.371 0.000 0.913 88 F CB 1.809 40.688 39.000 -0.201 0.000 1.170 88 F HN 0.340 nan 8.300 nan 0.000 0.450 89 A N 3.678 126.431 122.820 -0.112 0.000 2.330 89 A HA 0.869 5.183 4.320 -0.009 0.000 0.313 89 A C -1.101 176.380 177.584 -0.171 0.000 1.124 89 A CA -0.605 51.191 52.037 -0.403 0.000 0.774 89 A CB 0.941 19.242 19.000 -1.164 0.000 1.198 89 A HN 0.647 nan 8.150 nan 0.000 0.465 90 M N 2.232 121.822 119.600 -0.016 0.000 2.311 90 M HA 0.542 5.017 4.480 -0.009 0.000 0.325 90 M C -0.842 175.613 176.300 0.258 0.000 1.061 90 M CA -0.577 54.795 55.300 0.121 0.000 0.957 90 M CB 1.863 34.509 32.600 0.076 0.000 1.646 90 M HN 0.332 nan 8.290 nan 0.000 0.434 91 V N 2.635 122.696 119.914 0.245 0.000 2.531 91 V HA 0.912 5.027 4.120 -0.009 0.000 0.301 91 V C 0.249 176.452 176.094 0.182 0.000 1.034 91 V CA -0.820 61.629 62.300 0.248 0.000 0.865 91 V CB 1.605 33.596 31.823 0.279 0.000 0.995 91 V HN 0.928 nan 8.190 nan 0.000 0.424 92 G N 2.594 111.496 108.800 0.171 0.000 2.597 92 G HA2 0.862 4.816 3.960 -0.009 0.000 0.317 92 G HA3 0.862 4.816 3.960 -0.009 0.000 0.317 92 G C -0.576 174.452 174.900 0.214 0.000 1.230 92 G CA -0.239 44.968 45.100 0.178 0.000 0.996 92 G HN 1.080 nan 8.290 nan 0.000 0.490 93 S N -1.147 114.666 115.700 0.188 0.000 2.547 93 S HA 0.611 5.075 4.470 -0.009 0.000 0.270 93 S C -1.625 172.917 174.600 -0.097 0.000 1.150 93 S CA -0.859 57.412 58.200 0.119 0.000 0.850 93 S CB 2.414 65.663 63.200 0.082 0.000 1.118 93 S HN 0.706 nan 8.310 nan 0.000 0.461 94 E N 0.795 120.823 120.200 -0.287 0.000 2.191 94 E HA 0.481 4.825 4.350 -0.009 0.000 0.263 94 E C -0.586 175.883 176.600 -0.218 0.000 0.881 94 E CA -0.558 55.552 56.400 -0.482 0.000 0.757 94 E CB 1.408 30.446 29.700 -1.104 0.000 1.147 94 E HN 0.690 nan 8.360 nan 0.000 0.414 95 D N 2.520 122.832 120.400 -0.147 0.000 2.369 95 D HA 0.244 4.879 4.640 -0.009 0.000 0.211 95 D C 0.681 176.939 176.300 -0.069 0.000 1.077 95 D CA 0.231 54.186 54.000 -0.077 0.000 0.842 95 D CB 0.532 41.307 40.800 -0.042 0.000 0.947 95 D HN 0.405 nan 8.370 nan 0.000 0.509 96 G N -0.417 108.326 108.800 -0.095 0.000 3.000 96 G HA2 0.359 4.313 3.960 -0.009 0.000 0.170 96 G HA3 0.359 4.313 3.960 -0.009 0.000 0.170 96 G C 0.360 175.219 174.900 -0.068 0.000 1.160 96 G CA 0.105 45.166 45.100 -0.065 0.000 0.945 96 G HN 0.137 nan 8.290 nan 0.000 0.593 97 T N -1.970 112.554 114.554 -0.050 0.000 2.975 97 T HA 0.144 4.488 4.350 -0.009 0.000 0.257 97 T C 1.144 175.829 174.700 -0.025 0.000 1.003 97 T CA 1.226 63.308 62.100 -0.031 0.000 0.932 97 T CB 0.430 69.290 68.868 -0.015 0.000 1.087 97 T HN 0.399 nan 8.240 nan 0.000 0.512 98 D N 1.481 121.859 120.400 -0.038 0.000 2.347 98 D HA -0.006 4.629 4.640 -0.009 0.000 0.213 98 D C 0.280 176.575 176.300 -0.007 0.000 0.985 98 D CA -0.018 53.971 54.000 -0.019 0.000 0.879 98 D CB -0.760 40.029 40.800 -0.018 0.000 0.919 98 D HN 0.224 nan 8.370 nan 0.000 0.526 99 N N 1.443 120.115 118.700 -0.047 0.000 2.740 99 N HA -0.157 4.577 4.740 -0.009 0.000 0.248 99 N C -0.027 175.557 175.510 0.123 0.000 1.062 99 N CA 1.175 54.239 53.050 0.023 0.000 0.704 99 N CB -1.477 37.112 38.487 0.170 0.000 0.968 99 N HN 0.629 nan 8.380 nan 0.000 0.547 100 D N -1.589 118.816 120.400 0.009 0.000 2.333 100 D HA -0.075 4.559 4.640 -0.009 0.000 0.208 100 D C 0.672 177.049 176.300 0.128 0.000 0.984 100 D CA 0.141 54.181 54.000 0.067 0.000 0.873 100 D CB -0.340 40.470 40.800 0.017 0.000 0.935 100 D HN 0.479 nan 8.370 nan 0.000 0.521 101 Y N 0.410 120.716 120.300 0.010 0.000 4.324 101 Y HA -0.292 4.256 4.550 -0.003 0.000 0.224 101 Y C 0.639 176.549 175.900 0.017 0.000 1.113 101 Y CA 0.873 58.982 58.100 0.015 0.000 1.887 101 Y CB -2.485 35.984 38.460 0.015 0.000 1.602 101 Y HN 0.363 nan 8.280 nan 0.000 0.654 102 N N -1.947 116.782 118.700 0.048 0.000 2.200 102 N HA 0.065 4.799 4.740 -0.009 0.000 0.224 102 N C 0.670 176.198 175.510 0.031 0.000 1.179 102 N CA 0.577 53.653 53.050 0.042 0.000 0.877 102 N CB 0.192 38.691 38.487 0.020 0.000 1.072 102 N HN 0.223 nan 8.380 nan 0.000 0.519 103 D N 0.688 121.092 120.400 0.007 0.000 2.097 103 D HA 0.019 4.653 4.640 -0.009 0.000 0.197 103 D C 0.580 176.906 176.300 0.044 0.000 0.984 103 D CA 1.390 55.394 54.000 0.007 0.000 0.826 103 D CB -0.134 40.648 40.800 -0.029 0.000 0.973 103 D HN 0.422 nan 8.370 nan 0.000 0.460 104 G N 0.131 108.967 108.800 0.060 0.000 2.683 104 G HA2 0.584 4.539 3.960 -0.009 0.000 0.299 104 G HA3 0.584 4.539 3.960 -0.009 0.000 0.299 104 G C -0.818 174.152 174.900 0.118 0.000 1.432 104 G CA -0.452 44.702 45.100 0.090 0.000 0.978 104 G HN -0.016 nan 8.290 nan 0.000 0.513 105 I N 1.418 122.080 120.570 0.154 0.000 2.530 105 I HA 0.685 4.849 4.170 -0.009 0.000 0.297 105 I C 0.204 176.441 176.117 0.200 0.000 1.011 105 I CA -0.955 60.456 61.300 0.185 0.000 1.107 105 I CB 2.390 40.504 38.000 0.190 0.000 1.285 105 I HN 0.562 nan 8.210 nan 0.000 0.436 106 A N 5.657 128.591 122.820 0.189 0.000 2.371 106 A HA 0.840 5.155 4.320 -0.009 0.000 0.311 106 A C -1.174 176.529 177.584 0.199 0.000 1.068 106 A CA -0.517 51.619 52.037 0.166 0.000 0.744 106 A CB 1.672 20.781 19.000 0.182 0.000 1.239 106 A HN 0.405 nan 8.150 nan 0.000 0.435 107 V N 3.181 123.214 119.914 0.198 0.000 2.444 107 V HA 0.444 4.559 4.120 -0.009 0.000 0.294 107 V C -0.939 175.288 176.094 0.221 0.000 1.022 107 V CA -0.369 62.057 62.300 0.210 0.000 0.850 107 V CB 1.151 33.120 31.823 0.244 0.000 0.992 107 V HN 0.749 nan 8.190 nan 0.000 0.426 108 L N 5.796 127.153 121.223 0.224 0.000 2.331 108 L HA 0.674 5.009 4.340 -0.009 0.000 0.275 108 L C 0.094 177.128 176.870 0.273 0.000 1.022 108 L CA -0.103 54.922 54.840 0.308 0.000 0.812 108 L CB 1.734 43.972 42.059 0.298 0.000 1.257 108 L HN 0.852 nan 8.230 nan 0.000 0.435 109 N N 1.184 120.060 118.700 0.294 0.000 2.277 109 N HA 0.604 5.338 4.740 -0.009 0.000 0.286 109 N C -1.639 174.011 175.510 0.233 0.000 1.140 109 N CA -0.727 52.305 53.050 -0.029 0.000 0.799 109 N CB 2.588 40.923 38.487 -0.253 0.000 1.596 109 N HN 0.688 nan 8.380 nan 0.000 0.473 110 W N -0.588 120.597 121.300 -0.191 0.000 2.989 110 W HA 0.640 5.305 4.660 0.009 0.000 0.344 110 W C -3.154 173.277 176.519 -0.146 0.000 1.233 110 W CA -1.463 55.826 57.345 -0.093 0.000 1.187 110 W CB 0.218 29.675 29.460 -0.005 0.000 1.443 110 W HN 0.299 nan 8.180 nan 0.000 0.573 111 P HA 0.231 nan 4.420 nan 0.000 0.274 111 P C -0.307 177.045 177.300 0.087 0.000 1.246 111 P CA 0.043 63.260 63.100 0.195 0.000 0.795 111 P CB 1.548 33.332 31.700 0.139 0.000 1.006 112 L N -0.103 121.182 121.223 0.104 0.000 2.770 112 L HA 0.717 5.051 4.340 -0.009 0.000 0.229 112 L C 1.264 178.157 176.870 0.038 0.000 1.173 112 L CA -0.221 54.654 54.840 0.058 0.000 0.871 112 L CB -0.256 41.840 42.059 0.062 0.000 1.682 112 L HN 0.742 nan 8.230 nan 0.000 0.523 113 G N 0.000 108.816 108.800 0.027 0.000 5.446 113 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 113 G HA3 0.000 3.955 3.960 -0.009 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