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 1gzt_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N 3.368 117.902 114.554 -0.034 0.000 2.933 2 T HA 0.352 4.703 4.350 0.000 0.000 0.306 2 T C -0.040 174.617 174.700 -0.072 0.000 1.045 2 T CA 0.530 62.600 62.100 -0.051 0.000 1.143 2 T CB 0.044 68.875 68.868 -0.062 0.000 1.003 2 T HN 0.557 nan 8.240 nan 0.000 0.540 3 Q N 0.509 120.260 119.800 -0.081 0.000 2.456 3 Q HA 0.533 4.873 4.340 0.000 0.000 0.283 3 Q C 0.884 176.786 176.000 -0.163 0.000 1.084 3 Q CA -0.399 55.342 55.803 -0.104 0.000 0.801 3 Q CB 2.090 30.809 28.738 -0.032 0.000 1.434 3 Q HN 0.981 nan 8.270 nan 0.000 0.419 4 G N 0.002 108.636 108.800 -0.277 0.000 2.143 4 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 4 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 4 G C -0.259 174.284 174.900 -0.594 0.000 0.981 4 G CA 0.268 45.176 45.100 -0.319 0.000 0.665 4 G HN 0.323 nan 8.290 nan 0.000 0.528 5 V N 0.613 120.048 119.914 -0.798 0.000 2.448 5 V HA 0.821 4.941 4.120 0.000 0.000 0.295 5 V C -0.417 175.182 176.094 -0.825 0.000 1.025 5 V CA -0.692 61.249 62.300 -0.597 0.000 0.859 5 V CB 1.305 32.959 31.823 -0.281 0.000 0.988 5 V HN 0.249 nan 8.190 nan 0.000 0.431 6 F N 1.102 121.032 119.950 -0.034 0.000 2.565 6 F HA 0.545 5.072 4.527 0.000 0.000 0.313 6 F C 0.414 176.156 175.800 -0.096 0.000 1.091 6 F CA -0.734 57.245 58.000 -0.036 0.000 0.915 6 F CB 2.174 41.159 39.000 -0.024 0.000 1.208 6 F HN 0.244 nan 8.300 nan 0.000 0.453 7 T N 4.495 119.116 114.554 0.111 0.000 2.738 7 T HA 0.556 4.906 4.350 0.000 0.000 0.298 7 T C -0.265 174.395 174.700 -0.066 0.000 0.962 7 T CA -0.335 61.764 62.100 -0.001 0.000 0.972 7 T CB 0.248 69.125 68.868 0.014 0.000 0.928 7 T HN 0.156 nan 8.240 nan 0.000 0.474 8 L N 5.633 126.696 121.223 -0.266 0.000 2.387 8 L HA 0.527 4.867 4.340 0.000 0.000 0.266 8 L C -1.798 174.904 176.870 -0.281 0.000 1.059 8 L CA -2.290 52.235 54.840 -0.525 0.000 0.801 8 L CB 0.032 41.497 42.059 -0.989 0.000 1.223 8 L HN 0.362 nan 8.230 nan 0.000 0.456 9 P HA 0.104 nan 4.420 nan 0.000 0.269 9 P C -1.004 176.220 177.300 -0.125 0.000 1.209 9 P CA -0.425 62.616 63.100 -0.099 0.000 0.776 9 P CB 0.386 32.074 31.700 -0.020 0.000 0.876 10 A N 2.917 125.698 122.820 -0.065 0.000 2.483 10 A HA 0.076 4.396 4.320 0.000 0.000 0.238 10 A C 0.863 178.424 177.584 -0.038 0.000 1.070 10 A CA -0.121 51.885 52.037 -0.050 0.000 0.770 10 A CB -0.784 18.200 19.000 -0.027 0.000 1.008 10 A HN 0.724 nan 8.150 nan 0.000 0.497 11 N N -0.040 118.644 118.700 -0.026 0.000 2.727 11 N HA -0.133 4.607 4.740 0.000 0.000 0.249 11 N C -0.527 174.979 175.510 -0.006 0.000 1.048 11 N CA 1.651 54.695 53.050 -0.010 0.000 0.714 11 N CB -1.432 37.052 38.487 -0.006 0.000 0.959 11 N HN 0.699 nan 8.380 nan 0.000 0.544 12 T N 0.632 115.179 114.554 -0.011 0.000 2.824 12 T HA 0.367 4.718 4.350 0.000 0.000 0.282 12 T C 0.642 175.378 174.700 0.060 0.000 0.993 12 T CA -0.673 61.426 62.100 -0.001 0.000 0.967 12 T CB 1.923 70.744 68.868 -0.078 0.000 0.960 12 T HN 0.054 nan 8.240 nan 0.000 0.441 13 R N 2.091 122.625 120.500 0.056 0.000 2.490 13 R HA 0.556 4.897 4.340 0.000 0.000 0.280 13 R C -0.535 175.856 176.300 0.152 0.000 1.077 13 R CA -0.251 55.868 56.100 0.033 0.000 1.065 13 R CB 0.347 30.644 30.300 -0.004 0.000 1.003 13 R HN 0.648 nan 8.270 nan 0.000 0.470 14 F N -1.670 118.281 119.950 0.001 0.000 2.613 14 F HA 0.672 5.199 4.527 0.000 0.000 0.310 14 F C -0.179 175.662 175.800 0.068 0.000 1.085 14 F CA -1.368 56.669 58.000 0.062 0.000 0.945 14 F CB 1.107 40.114 39.000 0.012 0.000 1.298 14 F HN 0.486 nan 8.300 nan 0.000 0.455 15 G N 0.741 109.688 108.800 0.245 0.000 2.400 15 G HA2 0.555 4.516 3.960 0.000 0.000 0.301 15 G HA3 0.555 4.516 3.960 0.000 0.000 0.301 15 G C -1.808 173.266 174.900 0.290 0.000 1.154 15 G CA -0.968 44.218 45.100 0.143 0.000 0.852 15 G HN 1.052 nan 8.290 nan 0.000 0.511 16 V N 1.220 121.268 119.914 0.224 0.000 2.623 16 V HA 0.802 4.922 4.120 0.000 0.000 0.304 16 V C -0.645 175.594 176.094 0.242 0.000 1.054 16 V CA -0.365 62.122 62.300 0.312 0.000 0.882 16 V CB 2.177 34.240 31.823 0.399 0.000 1.002 16 V HN 0.854 nan 8.190 nan 0.000 0.424 17 T N 5.920 120.569 114.554 0.159 0.000 2.921 17 T HA 0.825 5.175 4.350 0.000 0.000 0.297 17 T C -0.579 174.043 174.700 -0.131 0.000 1.013 17 T CA -0.042 61.994 62.100 -0.107 0.000 0.990 17 T CB 1.623 70.398 68.868 -0.155 0.000 1.023 17 T HN 1.170 nan 8.240 nan 0.000 0.447 18 A N 2.786 125.400 122.820 -0.343 0.000 2.365 18 A HA 0.937 5.257 4.320 0.000 0.000 0.318 18 A C -1.344 175.984 177.584 -0.426 0.000 1.091 18 A CA -0.686 51.256 52.037 -0.159 0.000 0.763 18 A CB 0.787 19.864 19.000 0.130 0.000 1.248 18 A HN 0.708 nan 8.150 nan 0.000 0.442 19 F N 0.612 120.585 119.950 0.038 0.000 2.546 19 F HA 0.721 5.248 4.527 0.000 0.000 0.320 19 F C 0.564 176.385 175.800 0.034 0.000 1.076 19 F CA -0.521 57.492 58.000 0.021 0.000 0.928 19 F CB 2.469 41.483 39.000 0.024 0.000 1.189 19 F HN 0.712 nan 8.300 nan 0.000 0.465 20 A N 1.764 124.703 122.820 0.199 0.000 2.350 20 A HA 0.721 5.041 4.320 0.000 0.000 0.324 20 A C -0.831 176.814 177.584 0.101 0.000 1.118 20 A CA -0.676 51.436 52.037 0.125 0.000 0.783 20 A CB 0.840 19.888 19.000 0.080 0.000 1.236 20 A HN 0.806 nan 8.150 nan 0.000 0.457 21 N N 1.149 119.893 118.700 0.073 0.000 2.716 21 N HA 0.333 5.073 4.740 0.000 0.000 0.245 21 N C -1.341 174.186 175.510 0.028 0.000 1.495 21 N CA 0.026 53.104 53.050 0.047 0.000 0.759 21 N CB 1.421 39.931 38.487 0.039 0.000 1.261 21 N HN 0.600 nan 8.380 nan 0.000 0.515 22 S N -0.590 115.125 115.700 0.025 0.000 2.565 22 S HA 0.171 4.641 4.470 0.000 0.000 0.274 22 S C 0.810 175.418 174.600 0.013 0.000 1.144 22 S CA -0.337 57.871 58.200 0.013 0.000 0.849 22 S CB 0.843 64.049 63.200 0.010 0.000 1.103 22 S HN 0.273 nan 8.310 nan 0.000 0.455 23 S N 1.691 117.395 115.700 0.007 0.000 2.474 23 S HA 0.198 4.668 4.470 0.000 0.000 0.235 23 S C 0.998 175.603 174.600 0.008 0.000 0.997 23 S CA 0.571 58.776 58.200 0.007 0.000 0.949 23 S CB -0.665 62.537 63.200 0.003 0.000 0.766 23 S HN 1.138 nan 8.310 nan 0.000 0.517 24 G N 0.749 109.554 108.800 0.008 0.000 2.400 24 G HA2 0.480 4.440 3.960 0.000 0.000 0.301 24 G HA3 0.480 4.440 3.960 0.000 0.000 0.301 24 G C -0.607 174.303 174.900 0.017 0.000 1.154 24 G CA -0.573 44.533 45.100 0.010 0.000 0.852 24 G HN 0.195 nan 8.290 nan 0.000 0.511 25 T N 2.796 117.361 114.554 0.018 0.000 2.853 25 T HA 0.158 4.509 4.350 0.000 0.000 0.298 25 T C 0.178 174.897 174.700 0.031 0.000 0.978 25 T CA 0.140 62.255 62.100 0.025 0.000 1.152 25 T CB 0.677 69.559 68.868 0.023 0.000 0.914 25 T HN 0.376 nan 8.240 nan 0.000 0.539 26 Q N 2.508 122.334 119.800 0.043 0.000 2.241 26 Q HA 0.370 4.710 4.340 0.000 0.000 0.254 26 Q C -0.284 175.755 176.000 0.064 0.000 0.917 26 Q CA -0.248 55.587 55.803 0.054 0.000 0.919 26 Q CB 1.618 30.398 28.738 0.069 0.000 1.237 26 Q HN 0.524 nan 8.270 nan 0.000 0.434 27 T N 1.821 116.410 114.554 0.058 0.000 2.809 27 T HA 0.415 4.765 4.350 0.000 0.000 0.296 27 T C -0.306 174.430 174.700 0.060 0.000 1.015 27 T CA -0.422 61.713 62.100 0.058 0.000 0.954 27 T CB 0.940 69.828 68.868 0.035 0.000 0.950 27 T HN 0.208 nan 8.240 nan 0.000 0.450 28 V N 4.811 124.772 119.914 0.079 0.000 2.370 28 V HA 0.424 4.545 4.120 0.000 0.000 0.283 28 V C -0.139 175.930 176.094 -0.040 0.000 1.023 28 V CA -0.941 61.399 62.300 0.067 0.000 0.857 28 V CB 1.229 33.156 31.823 0.173 0.000 0.985 28 V HN 0.779 nan 8.190 nan 0.000 0.443 29 N N 2.899 121.577 118.700 -0.037 0.000 2.372 29 N HA 0.649 5.389 4.740 0.000 0.000 0.291 29 N C -1.023 174.449 175.510 -0.064 0.000 1.024 29 N CA -0.417 52.584 53.050 -0.081 0.000 0.873 29 N CB 2.289 40.750 38.487 -0.043 0.000 1.206 29 N HN 0.437 nan 8.380 nan 0.000 0.486 30 V N 3.229 123.079 119.914 -0.106 0.000 2.378 30 V HA 0.414 4.534 4.120 0.000 0.000 0.288 30 V C -0.408 175.682 176.094 -0.006 0.000 1.016 30 V CA -0.703 61.581 62.300 -0.026 0.000 0.840 30 V CB 0.855 32.661 31.823 -0.028 0.000 0.994 30 V HN 0.482 nan 8.190 nan 0.000 0.431 31 L N 5.307 126.545 121.223 0.025 0.000 2.309 31 L HA 0.690 5.031 4.340 0.000 0.000 0.282 31 L C -0.498 176.400 176.870 0.047 0.000 1.036 31 L CA -0.675 54.177 54.840 0.019 0.000 0.806 31 L CB 1.972 44.033 42.059 0.004 0.000 1.220 31 L HN 0.345 nan 8.230 nan 0.000 0.429 32 V N 2.810 122.750 119.914 0.044 0.000 2.444 32 V HA 0.300 4.420 4.120 0.000 0.000 0.294 32 V C 0.266 176.372 176.094 0.020 0.000 1.022 32 V CA -0.613 61.721 62.300 0.056 0.000 0.850 32 V CB 1.364 33.244 31.823 0.096 0.000 0.992 32 V HN 0.891 nan 8.190 nan 0.000 0.426 33 N N 4.787 123.491 118.700 0.006 0.000 2.727 33 N HA -0.218 4.522 4.740 0.000 0.000 0.249 33 N C 0.655 176.162 175.510 -0.005 0.000 1.048 33 N CA 1.144 54.191 53.050 -0.004 0.000 0.714 33 N CB -0.904 37.582 38.487 -0.003 0.000 0.959 33 N HN 0.906 nan 8.380 nan 0.000 0.544 34 N N -2.107 116.590 118.700 -0.006 0.000 2.850 34 N HA -0.198 4.543 4.740 0.000 0.000 0.249 34 N C -1.194 174.312 175.510 -0.008 0.000 1.060 34 N CA 1.417 54.461 53.050 -0.009 0.000 0.825 34 N CB -0.646 37.834 38.487 -0.011 0.000 1.132 34 N HN 0.622 nan 8.380 nan 0.000 0.564 35 E N 0.231 120.428 120.200 -0.005 0.000 2.266 35 E HA 0.311 4.662 4.350 0.000 0.000 0.268 35 E C -0.273 176.320 176.600 -0.010 0.000 0.879 35 E CA -0.386 56.009 56.400 -0.008 0.000 0.762 35 E CB 1.367 31.062 29.700 -0.008 0.000 1.199 35 E HN -0.060 nan 8.360 nan 0.000 0.422 36 T N 1.797 116.340 114.554 -0.019 0.000 2.871 36 T HA 0.191 4.541 4.350 0.000 0.000 0.296 36 T C 0.821 175.499 174.700 -0.036 0.000 0.998 36 T CA 0.515 62.596 62.100 -0.031 0.000 1.162 36 T CB 0.576 69.421 68.868 -0.038 0.000 0.947 36 T HN 0.564 nan 8.240 nan 0.000 0.536 37 A N 2.487 125.280 122.820 -0.045 0.000 2.211 37 A HA 0.743 5.064 4.320 0.000 0.000 0.208 37 A C 0.849 178.375 177.584 -0.096 0.000 1.250 37 A CA 0.363 52.370 52.037 -0.051 0.000 0.935 37 A CB 0.548 19.536 19.000 -0.020 0.000 0.982 37 A HN 0.987 nan 8.150 nan 0.000 0.490 38 A N -1.125 121.599 122.820 -0.160 0.000 2.589 38 A HA 0.663 4.983 4.320 0.000 0.000 0.296 38 A C -0.855 176.485 177.584 -0.407 0.000 1.062 38 A CA -0.229 51.632 52.037 -0.294 0.000 0.686 38 A CB 0.892 19.648 19.000 -0.407 0.000 1.282 38 A HN 0.160 nan 8.150 nan 0.000 0.404 39 T N 1.675 115.975 114.554 -0.423 0.000 2.928 39 T HA 0.674 5.024 4.350 0.000 0.000 0.296 39 T C -1.433 173.129 174.700 -0.231 0.000 1.000 39 T CA -0.087 61.816 62.100 -0.329 0.000 0.989 39 T CB 0.493 69.288 68.868 -0.121 0.000 1.005 39 T HN 0.388 nan 8.240 nan 0.000 0.442 40 F N 1.883 121.837 119.950 0.007 0.000 2.532 40 F HA 0.761 5.288 4.527 0.000 0.000 0.321 40 F C 0.586 176.388 175.800 0.003 0.000 1.089 40 F CA -1.256 56.743 58.000 -0.002 0.000 0.926 40 F CB 2.022 41.015 39.000 -0.010 0.000 1.168 40 F HN 0.560 nan 8.300 nan 0.000 0.459 41 S N 0.645 116.461 115.700 0.195 0.000 2.541 41 S HA 1.005 5.476 4.470 0.000 0.000 0.280 41 S C -0.653 173.991 174.600 0.074 0.000 1.112 41 S CA -0.487 57.778 58.200 0.109 0.000 0.925 41 S CB 2.096 65.339 63.200 0.072 0.000 1.067 41 S HN 1.366 nan 8.310 nan 0.000 0.479 42 G N 0.622 109.455 108.800 0.056 0.000 2.368 42 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 42 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 42 G C -2.428 172.492 174.900 0.034 0.000 1.467 42 G CA -0.580 44.541 45.100 0.035 0.000 0.804 42 G HN 0.745 nan 8.290 nan 0.000 0.535 43 Q N 0.011 119.826 119.800 0.026 0.000 2.323 43 Q HA 0.724 5.065 4.340 0.000 0.000 0.271 43 Q C -1.377 174.639 176.000 0.026 0.000 1.048 43 Q CA -0.657 55.162 55.803 0.027 0.000 0.792 43 Q CB 1.977 30.728 28.738 0.021 0.000 1.280 43 Q HN 1.033 nan 8.270 nan 0.000 0.441 44 S N 1.303 117.022 115.700 0.032 0.000 2.543 44 S HA 0.450 4.920 4.470 0.000 0.000 0.274 44 S C -0.303 174.318 174.600 0.034 0.000 1.149 44 S CA 0.032 58.252 58.200 0.033 0.000 0.866 44 S CB 1.197 64.422 63.200 0.043 0.000 1.111 44 S HN 0.640 nan 8.310 nan 0.000 0.457 45 T N 0.637 115.207 114.554 0.027 0.000 3.176 45 T HA 0.377 4.727 4.350 0.000 0.000 0.263 45 T C 0.123 174.838 174.700 0.025 0.000 1.021 45 T CA -0.364 61.750 62.100 0.024 0.000 0.905 45 T CB -0.358 68.519 68.868 0.016 0.000 1.057 45 T HN 0.450 nan 8.240 nan 0.000 0.558 46 N N 2.047 120.767 118.700 0.033 0.000 2.365 46 N HA 0.199 4.939 4.740 0.000 0.000 0.257 46 N C 0.038 175.578 175.510 0.050 0.000 1.287 46 N CA -0.187 52.882 53.050 0.032 0.000 0.882 46 N CB 0.467 38.970 38.487 0.026 0.000 1.250 46 N HN 0.308 nan 8.380 nan 0.000 0.507 47 N N 0.473 119.215 118.700 0.070 0.000 2.741 47 N HA -0.197 4.543 4.740 0.000 0.000 0.250 47 N C -0.357 175.281 175.510 0.213 0.000 1.115 47 N CA 0.695 53.820 53.050 0.125 0.000 0.724 47 N CB -1.016 37.498 38.487 0.045 0.000 1.090 47 N HN 0.447 nan 8.380 nan 0.000 0.558 48 A N -0.534 122.366 122.820 0.134 0.000 2.498 48 A HA 0.370 4.690 4.320 0.000 0.000 0.239 48 A C 0.664 178.294 177.584 0.077 0.000 1.068 48 A CA 0.033 52.129 52.037 0.097 0.000 0.766 48 A CB 0.547 19.570 19.000 0.039 0.000 1.003 48 A HN 0.265 nan 8.150 nan 0.000 0.497 49 V N 3.968 123.867 119.914 -0.025 0.000 2.446 49 V HA 0.019 4.139 4.120 0.000 0.000 0.276 49 V C 1.343 177.301 176.094 -0.226 0.000 1.030 49 V CA 1.028 63.166 62.300 -0.271 0.000 1.033 49 V CB 0.120 31.761 31.823 -0.303 0.000 0.993 49 V HN 0.783 nan 8.190 nan 0.000 0.477 50 I N 2.194 122.609 120.570 -0.257 0.000 3.860 50 I HA 0.640 4.811 4.170 0.000 0.000 0.319 50 I C 0.806 176.709 176.117 -0.357 0.000 1.279 50 I CA 0.359 61.547 61.300 -0.187 0.000 1.220 50 I CB 0.312 38.279 38.000 -0.056 0.000 1.027 50 I HN 0.614 nan 8.210 nan 0.000 0.428 51 G N -0.053 108.317 108.800 -0.716 0.000 2.442 51 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 51 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 51 G C -1.500 172.584 174.900 -1.362 0.000 1.564 51 G CA -0.208 44.101 45.100 -1.319 0.000 0.828 51 G HN 0.011 nan 8.290 nan 0.000 0.571 52 T N -0.580 113.440 114.554 -0.890 0.000 2.923 52 T HA 0.760 5.111 4.350 0.000 0.000 0.311 52 T C -1.065 173.588 174.700 -0.080 0.000 1.183 52 T CA -0.352 61.505 62.100 -0.405 0.000 1.020 52 T CB 2.026 70.741 68.868 -0.256 0.000 1.165 52 T HN 0.865 nan 8.240 nan 0.000 0.482 53 Q N 1.858 121.722 119.800 0.106 0.000 2.575 53 Q HA 0.666 5.007 4.340 0.000 0.000 0.290 53 Q C -2.031 173.969 176.000 -0.001 0.000 0.963 53 Q CA -0.797 55.070 55.803 0.107 0.000 0.783 53 Q CB 2.278 31.156 28.738 0.233 0.000 1.467 53 Q HN 0.541 nan 8.270 nan 0.000 0.402 54 V N 3.271 123.140 119.914 -0.074 0.000 2.417 54 V HA 0.549 4.669 4.120 0.000 0.000 0.291 54 V C -0.414 175.503 176.094 -0.294 0.000 1.024 54 V CA -0.431 61.762 62.300 -0.178 0.000 0.861 54 V CB 1.251 33.009 31.823 -0.110 0.000 0.985 54 V HN 0.632 nan 8.190 nan 0.000 0.436 55 L N 3.499 124.350 121.223 -0.620 0.000 2.279 55 L HA 0.662 5.002 4.340 0.000 0.000 0.262 55 L C -0.251 176.263 176.870 -0.592 0.000 1.019 55 L CA -0.774 53.681 54.840 -0.640 0.000 0.823 55 L CB 2.146 43.714 42.059 -0.819 0.000 1.358 55 L HN 0.526 nan 8.230 nan 0.000 0.432 56 N N -0.397 118.154 118.700 -0.249 0.000 2.372 56 N HA 0.121 4.862 4.740 0.000 0.000 0.291 56 N C 0.511 176.099 175.510 0.129 0.000 1.024 56 N CA -0.120 52.902 53.050 -0.047 0.000 0.873 56 N CB 2.046 40.511 38.487 -0.036 0.000 1.206 56 N HN 0.670 nan 8.380 nan 0.000 0.486 57 S N 1.894 117.731 115.700 0.229 0.000 2.507 57 S HA 0.090 4.561 4.470 0.000 0.000 0.235 57 S C 1.171 175.797 174.600 0.043 0.000 0.988 57 S CA 0.571 58.866 58.200 0.158 0.000 0.944 57 S CB -0.690 62.483 63.200 -0.045 0.000 0.762 57 S HN 1.007 nan 8.310 nan 0.000 0.526 58 G N 1.358 110.175 108.800 0.028 0.000 2.749 58 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 58 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 58 G C 0.757 175.651 174.900 -0.009 0.000 1.364 58 G CA 0.592 45.696 45.100 0.006 0.000 0.888 58 G HN 1.240 nan 8.290 nan 0.000 0.566 59 S N -0.977 114.718 115.700 -0.009 0.000 2.399 59 S HA -0.089 4.381 4.470 0.000 0.000 0.231 59 S C 2.543 177.133 174.600 -0.017 0.000 1.022 59 S CA 2.391 60.584 58.200 -0.012 0.000 0.983 59 S CB -0.462 62.733 63.200 -0.009 0.000 0.803 59 S HN 2.242 nan 8.310 nan 0.000 0.480 60 S N 0.573 116.262 115.700 -0.019 0.000 2.458 60 S HA 0.392 4.862 4.470 0.000 0.000 0.223 60 S C 1.870 176.446 174.600 -0.040 0.000 1.019 60 S CA 0.751 58.937 58.200 -0.024 0.000 0.937 60 S CB -0.838 62.349 63.200 -0.021 0.000 0.788 60 S HN 1.500 nan 8.310 nan 0.000 0.511 61 G N 1.479 110.246 108.800 -0.054 0.000 2.189 61 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 61 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 61 G C 0.016 174.846 174.900 -0.117 0.000 0.975 61 G CA 0.589 45.627 45.100 -0.103 0.000 0.644 61 G HN 0.766 nan 8.290 nan 0.000 0.537 62 K N 0.611 120.969 120.400 -0.069 0.000 2.312 62 K HA 0.510 4.830 4.320 0.000 0.000 0.287 62 K C -0.323 176.244 176.600 -0.056 0.000 1.062 62 K CA -0.367 55.885 56.287 -0.059 0.000 0.934 62 K CB 0.707 33.184 32.500 -0.038 0.000 1.027 62 K HN 0.049 nan 8.250 nan 0.000 0.478 63 V N 4.799 124.674 119.914 -0.065 0.000 2.540 63 V HA 0.284 4.404 4.120 0.000 0.000 0.302 63 V C -0.675 175.437 176.094 0.030 0.000 1.035 63 V CA -0.804 61.476 62.300 -0.035 0.000 0.873 63 V CB 1.557 33.262 31.823 -0.197 0.000 0.992 63 V HN 0.824 nan 8.190 nan 0.000 0.428 64 Q N 3.089 122.911 119.800 0.036 0.000 2.356 64 Q HA 0.737 5.078 4.340 0.000 0.000 0.270 64 Q C -1.955 174.082 176.000 0.062 0.000 1.058 64 Q CA -0.499 55.310 55.803 0.011 0.000 0.802 64 Q CB 2.511 31.232 28.738 -0.027 0.000 1.303 64 Q HN 0.565 nan 8.270 nan 0.000 0.444 65 V N 3.929 123.892 119.914 0.081 0.000 2.435 65 V HA 0.413 4.533 4.120 0.000 0.000 0.290 65 V C -0.731 175.401 176.094 0.062 0.000 1.030 65 V CA -0.510 61.855 62.300 0.108 0.000 0.881 65 V CB 1.627 33.573 31.823 0.204 0.000 0.983 65 V HN 0.826 nan 8.190 nan 0.000 0.445 66 Q N 3.208 123.037 119.800 0.048 0.000 2.394 66 Q HA 0.829 5.169 4.340 0.000 0.000 0.273 66 Q C -1.515 174.513 176.000 0.048 0.000 1.089 66 Q CA -0.806 55.019 55.803 0.037 0.000 0.812 66 Q CB 3.095 31.843 28.738 0.016 0.000 1.353 66 Q HN 0.519 nan 8.270 nan 0.000 0.438 67 V N 0.990 120.934 119.914 0.050 0.000 2.638 67 V HA 0.665 4.785 4.120 0.000 0.000 0.306 67 V C -0.741 175.375 176.094 0.037 0.000 1.052 67 V CA -0.565 61.767 62.300 0.054 0.000 0.885 67 V CB 2.068 33.935 31.823 0.073 0.000 0.999 67 V HN 0.802 nan 8.190 nan 0.000 0.424 68 S N 2.178 117.897 115.700 0.032 0.000 2.595 68 S HA 0.822 5.292 4.470 0.000 0.000 0.281 68 S C -1.079 173.534 174.600 0.021 0.000 1.117 68 S CA -0.638 57.575 58.200 0.021 0.000 0.873 68 S CB 2.354 65.564 63.200 0.016 0.000 1.108 68 S HN 0.480 nan 8.310 nan 0.000 0.477 69 V N 2.574 122.496 119.914 0.014 0.000 2.482 69 V HA 0.400 4.520 4.120 0.000 0.000 0.295 69 V C -0.398 175.702 176.094 0.009 0.000 1.026 69 V CA -0.872 61.435 62.300 0.012 0.000 0.856 69 V CB 0.874 32.701 31.823 0.006 0.000 1.001 69 V HN 1.073 nan 8.190 nan 0.000 0.424 70 N N 3.962 122.668 118.700 0.011 0.000 2.727 70 N HA -0.237 4.503 4.740 0.000 0.000 0.249 70 N C 1.160 176.674 175.510 0.007 0.000 1.048 70 N CA 0.993 54.048 53.050 0.008 0.000 0.714 70 N CB -0.812 37.679 38.487 0.006 0.000 0.959 70 N HN 1.430 nan 8.380 nan 0.000 0.544 71 G N -0.505 108.300 108.800 0.008 0.000 2.253 71 G HA2 -0.406 3.554 3.960 0.000 0.000 0.251 71 G HA3 -0.406 3.554 3.960 0.000 0.000 0.251 71 G C 0.167 175.071 174.900 0.005 0.000 0.998 71 G CA 0.398 45.502 45.100 0.006 0.000 0.621 71 G HN 0.596 nan 8.290 nan 0.000 0.524 72 R N 1.725 122.228 120.500 0.005 0.000 2.234 72 R HA 0.484 4.824 4.340 0.000 0.000 0.324 72 R C -2.505 173.798 176.300 0.005 0.000 1.054 72 R CA -1.746 54.356 56.100 0.004 0.000 0.912 72 R CB 0.739 31.040 30.300 0.001 0.000 1.030 72 R HN 0.091 nan 8.270 nan 0.000 0.455 73 P HA 0.030 nan 4.420 nan 0.000 0.267 73 P C -0.954 176.352 177.300 0.011 0.000 1.205 73 P CA 0.173 63.279 63.100 0.011 0.000 0.765 73 P CB 1.190 32.897 31.700 0.012 0.000 0.828 74 S N 1.695 117.403 115.700 0.014 0.000 2.584 74 S HA 0.154 4.624 4.470 0.000 0.000 0.273 74 S C 0.008 174.627 174.600 0.032 0.000 1.311 74 S CA -0.326 57.878 58.200 0.007 0.000 1.034 74 S CB 0.234 63.437 63.200 0.005 0.000 0.939 74 S HN 0.462 nan 8.310 nan 0.000 0.513 75 D N 1.269 121.690 120.400 0.035 0.000 2.350 75 D HA 0.328 4.968 4.640 0.000 0.000 0.249 75 D C -0.704 175.725 176.300 0.214 0.000 1.119 75 D CA 0.030 54.102 54.000 0.120 0.000 0.886 75 D CB 0.357 41.260 40.800 0.172 0.000 1.195 75 D HN 0.286 nan 8.370 nan 0.000 0.437 76 L N 2.940 124.281 121.223 0.196 0.000 2.330 76 L HA 0.652 4.992 4.340 0.000 0.000 0.271 76 L C -0.434 176.529 176.870 0.155 0.000 1.013 76 L CA -1.314 53.643 54.840 0.195 0.000 0.816 76 L CB 1.769 43.892 42.059 0.107 0.000 1.287 76 L HN 0.264 nan 8.230 nan 0.000 0.435 77 V N -0.972 119.023 119.914 0.134 0.000 2.876 77 V HA 0.955 5.076 4.120 0.000 0.000 0.312 77 V C -0.398 175.746 176.094 0.084 0.000 1.085 77 V CA -0.480 61.834 62.300 0.022 0.000 0.945 77 V CB 1.580 33.329 31.823 -0.123 0.000 1.017 77 V HN 0.916 nan 8.190 nan 0.000 0.428 78 S N 1.317 117.063 115.700 0.077 0.000 2.588 78 S HA 1.020 5.490 4.470 0.000 0.000 0.269 78 S C -0.634 174.070 174.600 0.173 0.000 1.157 78 S CA -0.242 58.064 58.200 0.176 0.000 0.824 78 S CB 1.560 64.895 63.200 0.224 0.000 1.126 78 S HN 2.653 nan 8.310 nan 0.000 0.464 79 A N 0.461 123.441 122.820 0.268 0.000 2.586 79 A HA 0.781 5.102 4.320 0.000 0.000 0.291 79 A C -1.713 176.022 177.584 0.251 0.000 1.062 79 A CA -0.668 51.505 52.037 0.226 0.000 0.666 79 A CB 1.518 20.582 19.000 0.106 0.000 1.281 79 A HN 0.969 nan 8.150 nan 0.000 0.421 80 Q N 0.345 120.265 119.800 0.200 0.000 2.337 80 Q HA 0.676 5.017 4.340 0.000 0.000 0.266 80 Q C -1.248 174.788 176.000 0.060 0.000 1.023 80 Q CA -0.765 55.103 55.803 0.109 0.000 0.829 80 Q CB 1.956 30.796 28.738 0.169 0.000 1.306 80 Q HN 1.491 nan 8.270 nan 0.000 0.449 81 V N 1.712 121.645 119.914 0.033 0.000 2.656 81 V HA 0.698 4.818 4.120 0.000 0.000 0.307 81 V C -0.784 175.327 176.094 0.029 0.000 1.051 81 V CA -0.763 61.554 62.300 0.029 0.000 0.893 81 V CB 1.670 33.494 31.823 0.001 0.000 0.999 81 V HN 0.759 nan 8.190 nan 0.000 0.426 82 I N 5.002 125.572 120.570 0.001 0.000 2.418 82 I HA 0.502 4.672 4.170 0.000 0.000 0.287 82 I C -0.629 175.487 176.117 -0.001 0.000 1.008 82 I CA -0.547 60.731 61.300 -0.038 0.000 1.104 82 I CB 1.925 39.887 38.000 -0.062 0.000 1.264 82 I HN 0.471 nan 8.210 nan 0.000 0.438 83 L N 4.743 125.976 121.223 0.017 0.000 2.322 83 L HA 0.347 4.687 4.340 0.000 0.000 0.279 83 L C 1.147 178.014 176.870 -0.005 0.000 1.036 83 L CA -0.513 54.342 54.840 0.024 0.000 0.807 83 L CB 1.568 43.673 42.059 0.077 0.000 1.226 83 L HN 0.736 nan 8.230 nan 0.000 0.433 84 T N 2.175 116.727 114.554 -0.003 0.000 3.799 84 T HA -0.274 4.076 4.350 0.000 0.000 0.358 84 T C 0.981 175.673 174.700 -0.015 0.000 0.759 84 T CA 1.281 63.377 62.100 -0.008 0.000 1.869 84 T CB -1.195 67.671 68.868 -0.005 0.000 1.837 84 T HN 0.901 nan 8.240 nan 0.000 0.762 85 N N -0.539 118.151 118.700 -0.018 0.000 2.708 85 N HA -0.173 4.568 4.740 0.000 0.000 0.251 85 N C 0.455 175.948 175.510 -0.029 0.000 1.123 85 N CA 2.069 55.108 53.050 -0.018 0.000 0.739 85 N CB -0.470 38.014 38.487 -0.005 0.000 1.113 85 N HN 0.782 nan 8.380 nan 0.000 0.561 86 E N -1.733 118.434 120.200 -0.056 0.000 2.661 86 E HA 0.190 4.541 4.350 0.000 0.000 0.202 86 E C -0.333 176.171 176.600 -0.160 0.000 0.911 86 E CA -0.154 56.202 56.400 -0.073 0.000 1.581 86 E CB 0.018 29.690 29.700 -0.047 0.000 1.667 86 E HN 0.239 nan 8.360 nan 0.000 0.911 87 L N 2.851 123.963 121.223 -0.184 0.000 2.265 87 L HA 0.413 4.754 4.340 0.000 0.000 0.289 87 L C -1.122 175.472 176.870 -0.461 0.000 1.033 87 L CA -0.284 54.368 54.840 -0.312 0.000 0.814 87 L CB 0.737 42.686 42.059 -0.183 0.000 1.203 87 L HN -0.162 nan 8.230 nan 0.000 0.423 88 N N 4.712 122.901 118.700 -0.852 0.000 2.399 88 N HA 0.633 5.373 4.740 0.000 0.000 0.295 88 N C -1.594 173.253 175.510 -1.106 0.000 1.048 88 N CA -0.062 52.346 53.050 -1.071 0.000 0.886 88 N CB 1.219 38.419 38.487 -2.145 0.000 1.185 88 N HN 0.327 nan 8.380 nan 0.000 0.487 89 F N 0.723 120.367 119.950 -0.510 0.000 2.518 89 F HA 0.670 5.198 4.527 0.001 0.000 0.323 89 F C -0.057 175.570 175.800 -0.288 0.000 1.129 89 F CA -1.079 56.739 58.000 -0.303 0.000 0.920 89 F CB 1.696 40.594 39.000 -0.170 0.000 1.160 89 F HN 0.381 nan 8.300 nan 0.000 0.440 90 A N 5.230 127.971 122.820 -0.131 0.000 2.287 90 A HA 0.872 5.192 4.320 0.000 0.000 0.317 90 A C -1.162 176.265 177.584 -0.262 0.000 1.220 90 A CA -0.535 51.200 52.037 -0.503 0.000 0.835 90 A CB 0.539 18.791 19.000 -1.248 0.000 1.180 90 A HN 0.793 nan 8.150 nan 0.000 0.500 91 L N 2.707 123.903 121.223 -0.045 0.000 2.365 91 L HA 0.750 5.090 4.340 0.000 0.000 0.273 91 L C -0.866 176.153 176.870 0.248 0.000 1.000 91 L CA -0.986 53.924 54.840 0.117 0.000 0.819 91 L CB 2.140 44.250 42.059 0.086 0.000 1.284 91 L HN 0.394 nan 8.230 nan 0.000 0.418 92 V N 1.097 121.156 119.914 0.242 0.000 2.686 92 V HA 0.766 4.886 4.120 0.000 0.000 0.306 92 V C 0.191 176.407 176.094 0.204 0.000 1.065 92 V CA -0.485 61.967 62.300 0.254 0.000 0.894 92 V CB 1.837 33.834 31.823 0.290 0.000 1.004 92 V HN 0.882 nan 8.190 nan 0.000 0.424 93 G N 2.176 111.092 108.800 0.194 0.000 2.511 93 G HA2 0.840 4.800 3.960 0.000 0.000 0.318 93 G HA3 0.840 4.800 3.960 0.000 0.000 0.318 93 G C -0.633 174.425 174.900 0.263 0.000 1.210 93 G CA -0.308 44.920 45.100 0.214 0.000 0.969 93 G HN 1.076 nan 8.290 nan 0.000 0.484 94 S N -0.836 115.000 115.700 0.227 0.000 2.550 94 S HA 0.662 5.132 4.470 0.000 0.000 0.270 94 S C -1.520 173.018 174.600 -0.104 0.000 1.145 94 S CA -0.870 57.412 58.200 0.136 0.000 0.852 94 S CB 2.534 65.791 63.200 0.096 0.000 1.119 94 S HN 0.676 nan 8.310 nan 0.000 0.465 95 E N 0.761 120.766 120.200 -0.324 0.000 2.218 95 E HA 0.478 4.829 4.350 0.000 0.000 0.263 95 E C -0.724 175.729 176.600 -0.245 0.000 0.879 95 E CA -0.553 55.530 56.400 -0.529 0.000 0.762 95 E CB 1.471 30.432 29.700 -1.231 0.000 1.166 95 E HN 0.709 nan 8.360 nan 0.000 0.415 96 D N 2.406 122.710 120.400 -0.160 0.000 2.398 96 D HA 0.257 4.897 4.640 0.000 0.000 0.210 96 D C 0.678 176.935 176.300 -0.072 0.000 1.094 96 D CA 0.169 54.119 54.000 -0.084 0.000 0.839 96 D CB 0.555 41.328 40.800 -0.046 0.000 0.963 96 D HN 0.400 nan 8.370 nan 0.000 0.506 97 G N -0.379 108.364 108.800 -0.096 0.000 3.100 97 G HA2 0.372 4.332 3.960 0.000 0.000 0.174 97 G HA3 0.372 4.332 3.960 0.000 0.000 0.174 97 G C 0.437 175.299 174.900 -0.064 0.000 1.136 97 G CA 0.109 45.170 45.100 -0.064 0.000 0.881 97 G HN 0.128 nan 8.290 nan 0.000 0.616 98 T N -1.916 112.612 114.554 -0.044 0.000 2.975 98 T HA 0.124 4.474 4.350 0.000 0.000 0.257 98 T C 1.251 175.941 174.700 -0.016 0.000 1.003 98 T CA 1.244 63.329 62.100 -0.025 0.000 0.932 98 T CB 0.368 69.229 68.868 -0.010 0.000 1.087 98 T HN 0.393 nan 8.240 nan 0.000 0.512 99 D N 1.610 121.994 120.400 -0.026 0.000 2.347 99 D HA -0.033 4.608 4.640 0.000 0.000 0.215 99 D C 0.407 176.716 176.300 0.015 0.000 0.976 99 D CA 0.079 54.076 54.000 -0.005 0.000 0.884 99 D CB -0.806 39.990 40.800 -0.006 0.000 0.915 99 D HN 0.242 nan 8.370 nan 0.000 0.526 100 N N 1.261 119.953 118.700 -0.013 0.000 2.735 100 N HA -0.167 4.573 4.740 0.000 0.000 0.248 100 N C 0.094 175.712 175.510 0.180 0.000 1.083 100 N CA 1.187 54.288 53.050 0.085 0.000 0.703 100 N CB -1.524 37.088 38.487 0.208 0.000 1.005 100 N HN 0.636 nan 8.380 nan 0.000 0.550 101 D N -1.375 119.059 120.400 0.057 0.000 2.317 101 D HA -0.131 4.510 4.640 0.000 0.000 0.211 101 D C 0.720 177.122 176.300 0.169 0.000 0.966 101 D CA 0.355 54.412 54.000 0.095 0.000 0.876 101 D CB -0.407 40.416 40.800 0.039 0.000 0.927 101 D HN 0.525 nan 8.370 nan 0.000 0.519 102 Y N 0.270 120.582 120.300 0.019 0.000 3.978 102 Y HA -0.295 4.255 4.550 0.000 0.000 0.219 102 Y C 0.635 176.555 175.900 0.033 0.000 1.153 102 Y CA 0.868 58.984 58.100 0.027 0.000 1.718 102 Y CB -2.375 36.100 38.460 0.025 0.000 1.541 102 Y HN 0.368 nan 8.280 nan 0.000 0.640 103 N N -1.918 116.829 118.700 0.079 0.000 2.200 103 N HA 0.057 4.797 4.740 0.000 0.000 0.224 103 N C 0.655 176.199 175.510 0.057 0.000 1.179 103 N CA 0.542 53.635 53.050 0.072 0.000 0.877 103 N CB 0.171 38.686 38.487 0.046 0.000 1.072 103 N HN 0.225 nan 8.380 nan 0.000 0.519 104 D N 1.017 121.432 120.400 0.025 0.000 2.117 104 D HA -0.008 4.632 4.640 0.000 0.000 0.197 104 D C 0.212 176.548 176.300 0.060 0.000 0.987 104 D CA 1.165 55.177 54.000 0.020 0.000 0.829 104 D CB 0.150 40.936 40.800 -0.023 0.000 0.961 104 D HN 0.492 nan 8.370 nan 0.000 0.460 105 A N 0.381 123.251 122.820 0.083 0.000 2.356 105 A HA 0.553 4.873 4.320 0.000 0.000 0.310 105 A C -0.802 176.881 177.584 0.165 0.000 1.075 105 A CA -0.544 51.572 52.037 0.130 0.000 0.746 105 A CB 2.056 21.131 19.000 0.126 0.000 1.221 105 A HN -0.080 nan 8.150 nan 0.000 0.443 106 V N 2.713 122.762 119.914 0.225 0.000 2.495 106 V HA 0.558 4.678 4.120 0.000 0.000 0.298 106 V C -0.497 175.807 176.094 0.350 0.000 1.031 106 V CA -0.463 61.988 62.300 0.251 0.000 0.871 106 V CB 1.644 33.582 31.823 0.191 0.000 0.988 106 V HN 0.685 nan 8.190 nan 0.000 0.432 107 V N 5.321 125.412 119.914 0.296 0.000 2.540 107 V HA 0.560 4.680 4.120 0.000 0.000 0.302 107 V C -0.438 175.826 176.094 0.284 0.000 1.035 107 V CA -0.645 61.834 62.300 0.299 0.000 0.873 107 V CB 2.055 34.040 31.823 0.270 0.000 0.992 107 V HN 0.574 nan 8.190 nan 0.000 0.428 108 V N 6.142 126.238 119.914 0.303 0.000 2.448 108 V HA 0.540 4.661 4.120 0.000 0.000 0.295 108 V C -0.318 175.919 176.094 0.239 0.000 1.025 108 V CA -0.381 62.080 62.300 0.269 0.000 0.859 108 V CB 1.845 33.870 31.823 0.337 0.000 0.988 108 V HN 0.703 nan 8.190 nan 0.000 0.431 109 I N 6.275 126.955 120.570 0.183 0.000 2.404 109 I HA 0.514 4.684 4.170 0.000 0.000 0.293 109 I C -0.454 175.777 176.117 0.190 0.000 0.992 109 I CA -0.354 61.076 61.300 0.216 0.000 1.149 109 I CB 1.745 39.806 38.000 0.101 0.000 1.315 109 I HN 0.771 nan 8.210 nan 0.000 0.446 110 N N 6.550 125.390 118.700 0.233 0.000 2.225 110 N HA 0.540 5.280 4.740 0.000 0.000 0.298 110 N C -1.705 173.950 175.510 0.242 0.000 1.076 110 N CA -0.686 52.376 53.050 0.019 0.000 0.792 110 N CB 2.420 40.815 38.487 -0.152 0.000 1.498 110 N HN 0.740 nan 8.380 nan 0.000 0.474 111 W N -0.157 121.048 121.300 -0.159 0.000 3.066 111 W HA 0.651 5.312 4.660 0.000 0.000 0.330 111 W C -3.145 173.298 176.519 -0.127 0.000 1.253 111 W CA -1.514 55.785 57.345 -0.076 0.000 1.187 111 W CB 0.353 29.816 29.460 0.005 0.000 1.434 111 W HN 0.297 nan 8.180 nan 0.000 0.572 112 P HA 0.316 nan 4.420 nan 0.000 0.274 112 P C -0.574 176.791 177.300 0.108 0.000 1.256 112 P CA -0.050 63.180 63.100 0.217 0.000 0.795 112 P CB 1.564 33.348 31.700 0.141 0.000 1.038 113 L N -0.579 120.713 121.223 0.115 0.000 2.347 113 L HA 0.758 5.098 4.340 0.000 0.000 0.268 113 L C 1.070 177.965 176.870 0.041 0.000 1.019 113 L CA -0.428 54.449 54.840 0.062 0.000 0.806 113 L CB 0.658 42.754 42.059 0.061 0.000 1.339 113 L HN 0.754 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925