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 2jdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV 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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N 2.980 117.514 114.554 -0.034 0.000 2.934 2 T HA 0.403 4.982 4.350 0.381 0.000 0.306 2 T C -0.104 174.552 174.700 -0.073 0.000 1.042 2 T CA 0.436 62.505 62.100 -0.052 0.000 1.145 2 T CB 0.096 68.925 68.868 -0.065 0.000 0.982 2 T HN 0.515 nan 8.240 nan 0.000 0.544 3 Q N 0.681 120.434 119.800 -0.078 0.000 2.451 3 Q HA 0.535 5.104 4.340 0.381 0.000 0.281 3 Q C 0.935 176.839 176.000 -0.160 0.000 1.099 3 Q CA -0.472 55.272 55.803 -0.098 0.000 0.806 3 Q CB 2.070 30.795 28.738 -0.021 0.000 1.419 3 Q HN 0.977 nan 8.270 nan 0.000 0.427 4 G N 0.092 108.729 108.800 -0.271 0.000 2.148 4 G HA2 -0.229 3.960 3.960 0.381 0.000 0.254 4 G HA3 -0.229 3.960 3.960 0.381 0.000 0.254 4 G C -0.204 174.314 174.900 -0.637 0.000 0.981 4 G CA 0.322 45.228 45.100 -0.322 0.000 0.670 4 G HN 0.319 nan 8.290 nan 0.000 0.528 5 V N 0.529 119.949 119.914 -0.823 0.000 2.417 5 V HA 0.820 5.169 4.120 0.381 0.000 0.291 5 V C -0.336 175.236 176.094 -0.870 0.000 1.024 5 V CA -0.644 61.277 62.300 -0.631 0.000 0.861 5 V CB 1.272 32.919 31.823 -0.294 0.000 0.985 5 V HN 0.244 nan 8.190 nan 0.000 0.436 6 F N 1.059 120.986 119.950 -0.039 0.000 2.556 6 F HA 0.527 5.138 4.527 0.139 0.000 0.314 6 F C 0.407 176.143 175.800 -0.106 0.000 1.106 6 F CA -0.734 57.242 58.000 -0.041 0.000 0.911 6 F CB 2.109 41.092 39.000 -0.028 0.000 1.190 6 F HN 0.255 nan 8.300 nan 0.000 0.448 7 T N 4.498 119.111 114.554 0.098 0.000 2.733 7 T HA 0.578 5.157 4.350 0.381 0.000 0.294 7 T C -0.308 174.346 174.700 -0.076 0.000 0.956 7 T CA -0.306 61.789 62.100 -0.009 0.000 0.987 7 T CB 0.291 69.167 68.868 0.013 0.000 0.920 7 T HN 0.178 nan 8.240 nan 0.000 0.470 8 L N 5.542 126.602 121.223 -0.273 0.000 2.358 8 L HA 0.545 5.114 4.340 0.381 0.000 0.268 8 L C -1.888 174.819 176.870 -0.273 0.000 1.032 8 L CA -2.315 52.215 54.840 -0.517 0.000 0.805 8 L CB 0.306 41.791 42.059 -0.957 0.000 1.253 8 L HN 0.366 nan 8.230 nan 0.000 0.452 9 P HA 0.122 nan 4.420 nan 0.000 0.267 9 P C -0.978 176.253 177.300 -0.115 0.000 1.200 9 P CA -0.421 62.623 63.100 -0.094 0.000 0.772 9 P CB 0.382 32.073 31.700 -0.014 0.000 0.855 10 A N 2.888 125.673 122.820 -0.059 0.000 2.483 10 A HA 0.106 4.655 4.320 0.381 0.000 0.238 10 A C 0.858 178.425 177.584 -0.030 0.000 1.070 10 A CA -0.131 51.879 52.037 -0.045 0.000 0.770 10 A CB -0.742 18.243 19.000 -0.025 0.000 1.008 10 A HN 0.716 nan 8.150 nan 0.000 0.497 11 N N -0.241 118.449 118.700 -0.018 0.000 2.721 11 N HA -0.133 4.836 4.740 0.381 0.000 0.249 11 N C -0.471 175.042 175.510 0.005 0.000 1.072 11 N CA 1.675 54.724 53.050 -0.002 0.000 0.710 11 N CB -1.592 36.895 38.487 -0.001 0.000 0.993 11 N HN 0.701 nan 8.380 nan 0.000 0.547 12 T N 0.756 115.312 114.554 0.004 0.000 2.797 12 T HA 0.363 4.942 4.350 0.381 0.000 0.279 12 T C 0.689 175.437 174.700 0.080 0.000 0.991 12 T CA -0.671 61.439 62.100 0.017 0.000 0.979 12 T CB 1.738 70.576 68.868 -0.050 0.000 0.943 12 T HN 0.042 nan 8.240 nan 0.000 0.444 13 R N 2.346 122.886 120.500 0.067 0.000 2.442 13 R HA 0.491 5.060 4.340 0.381 0.000 0.291 13 R C -0.424 175.965 176.300 0.148 0.000 1.069 13 R CA -0.207 55.917 56.100 0.039 0.000 1.022 13 R CB 0.212 30.510 30.300 -0.004 0.000 0.976 13 R HN 0.635 nan 8.270 nan 0.000 0.443 14 F N -1.389 118.559 119.950 -0.003 0.000 2.603 14 F HA 0.719 5.474 4.527 0.381 0.000 0.317 14 F C -0.027 175.812 175.800 0.065 0.000 1.066 14 F CA -1.497 56.536 58.000 0.056 0.000 0.941 14 F CB 1.097 40.094 39.000 -0.004 0.000 1.291 14 F HN 0.450 nan 8.300 nan 0.000 0.472 15 G N 0.703 109.636 108.800 0.223 0.000 2.367 15 G HA2 0.551 4.739 3.960 0.381 0.000 0.314 15 G HA3 0.551 4.739 3.960 0.381 0.000 0.314 15 G C -1.834 173.223 174.900 0.262 0.000 1.130 15 G CA -0.934 44.237 45.100 0.119 0.000 0.864 15 G HN 1.010 nan 8.290 nan 0.000 0.486 16 V N 1.690 121.721 119.914 0.195 0.000 2.577 16 V HA 0.818 5.167 4.120 0.381 0.000 0.303 16 V C -0.605 175.598 176.094 0.182 0.000 1.042 16 V CA -0.356 62.119 62.300 0.291 0.000 0.872 16 V CB 2.183 34.258 31.823 0.420 0.000 0.998 16 V HN 0.843 nan 8.190 nan 0.000 0.423 17 T N 5.838 120.448 114.554 0.094 0.000 2.916 17 T HA 0.841 5.420 4.350 0.381 0.000 0.298 17 T C -0.579 173.986 174.700 -0.226 0.000 1.031 17 T CA -0.062 61.922 62.100 -0.193 0.000 0.993 17 T CB 1.654 70.390 68.868 -0.220 0.000 1.045 17 T HN 1.184 nan 8.240 nan 0.000 0.454 18 A N 2.575 125.127 122.820 -0.446 0.000 2.365 18 A HA 0.942 5.491 4.320 0.381 0.000 0.318 18 A C -1.431 175.864 177.584 -0.482 0.000 1.091 18 A CA -0.690 51.204 52.037 -0.239 0.000 0.763 18 A CB 0.862 19.919 19.000 0.096 0.000 1.248 18 A HN 0.695 nan 8.150 nan 0.000 0.442 19 F N 0.407 120.379 119.950 0.037 0.000 2.577 19 F HA 0.737 5.473 4.527 0.349 0.000 0.318 19 F C 0.544 176.365 175.800 0.035 0.000 1.065 19 F CA -0.485 57.527 58.000 0.021 0.000 0.929 19 F CB 2.495 41.508 39.000 0.023 0.000 1.237 19 F HN 0.726 nan 8.300 nan 0.000 0.468 20 A N 1.580 124.526 122.820 0.210 0.000 2.365 20 A HA 0.722 5.270 4.320 0.381 0.000 0.318 20 A C -0.913 176.734 177.584 0.106 0.000 1.091 20 A CA -0.666 51.449 52.037 0.130 0.000 0.763 20 A CB 0.886 19.937 19.000 0.085 0.000 1.248 20 A HN 0.789 nan 8.150 nan 0.000 0.442 21 N N 1.161 119.906 118.700 0.076 0.000 2.726 21 N HA 0.332 5.301 4.740 0.381 0.000 0.253 21 N C -1.363 174.165 175.510 0.031 0.000 1.530 21 N CA 0.039 53.118 53.050 0.048 0.000 0.772 21 N CB 1.436 39.947 38.487 0.040 0.000 1.220 21 N HN 0.578 nan 8.380 nan 0.000 0.508 22 S N -0.618 115.099 115.700 0.028 0.000 2.552 22 S HA 0.203 4.902 4.470 0.381 0.000 0.272 22 S C 0.903 175.512 174.600 0.015 0.000 1.150 22 S CA -0.348 57.862 58.200 0.016 0.000 0.849 22 S CB 1.014 64.222 63.200 0.013 0.000 1.113 22 S HN 0.288 nan 8.310 nan 0.000 0.458 23 S N 2.572 118.277 115.700 0.008 0.000 2.428 23 S HA 0.053 4.751 4.470 0.381 0.000 0.230 23 S C 0.569 175.175 174.600 0.009 0.000 1.014 23 S CA 0.471 58.676 58.200 0.008 0.000 0.957 23 S CB -0.542 62.660 63.200 0.004 0.000 0.784 23 S HN 0.644 nan 8.310 nan 0.000 0.499 24 N N 2.346 121.050 118.700 0.008 0.000 2.525 24 N HA 0.229 5.198 4.740 0.381 0.000 0.271 24 N C -0.742 174.779 175.510 0.017 0.000 1.194 24 N CA 0.219 53.275 53.050 0.010 0.000 0.964 24 N CB 0.878 39.368 38.487 0.005 0.000 1.126 24 N HN 0.198 nan 8.380 nan 0.000 0.452 25 T N 2.857 117.422 114.554 0.018 0.000 2.834 25 T HA 0.086 4.665 4.350 0.381 0.000 0.298 25 T C 0.393 175.111 174.700 0.030 0.000 0.966 25 T CA -0.333 61.782 62.100 0.025 0.000 1.141 25 T CB 0.416 69.298 68.868 0.022 0.000 0.905 25 T HN 0.153 nan 8.240 nan 0.000 0.535 26 Q N 2.265 122.090 119.800 0.041 0.000 2.235 26 Q HA 0.401 4.970 4.340 0.381 0.000 0.250 26 Q C -0.254 175.781 176.000 0.058 0.000 0.909 26 Q CA -0.255 55.578 55.803 0.050 0.000 0.910 26 Q CB 1.591 30.369 28.738 0.066 0.000 1.223 26 Q HN 0.535 nan 8.270 nan 0.000 0.432 27 T N 1.499 116.085 114.554 0.053 0.000 2.815 27 T HA 0.440 5.019 4.350 0.381 0.000 0.289 27 T C -0.417 174.317 174.700 0.057 0.000 1.000 27 T CA -0.442 61.689 62.100 0.052 0.000 0.958 27 T CB 1.044 69.930 68.868 0.029 0.000 0.944 27 T HN 0.212 nan 8.240 nan 0.000 0.442 28 V N 5.249 125.208 119.914 0.074 0.000 2.384 28 V HA 0.455 4.804 4.120 0.381 0.000 0.287 28 V C -0.260 175.805 176.094 -0.049 0.000 1.020 28 V CA -1.019 61.320 62.300 0.065 0.000 0.850 28 V CB 1.352 33.282 31.823 0.178 0.000 0.987 28 V HN 0.756 nan 8.190 nan 0.000 0.436 29 N N 3.428 122.099 118.700 -0.048 0.000 2.372 29 N HA 0.520 5.489 4.740 0.381 0.000 0.291 29 N C -0.864 174.601 175.510 -0.076 0.000 1.024 29 N CA -0.342 52.648 53.050 -0.099 0.000 0.873 29 N CB 2.482 40.935 38.487 -0.056 0.000 1.206 29 N HN 0.373 nan 8.380 nan 0.000 0.486 30 V N 3.223 123.060 119.914 -0.128 0.000 2.347 30 V HA 0.369 4.718 4.120 0.381 0.000 0.280 30 V C -0.111 175.978 176.094 -0.008 0.000 1.021 30 V CA -0.727 61.554 62.300 -0.032 0.000 0.847 30 V CB 0.952 32.758 31.823 -0.029 0.000 0.990 30 V HN 0.407 nan 8.190 nan 0.000 0.444 31 L N 5.831 127.068 121.223 0.022 0.000 2.295 31 L HA 0.606 5.175 4.340 0.381 0.000 0.285 31 L C -0.136 176.758 176.870 0.041 0.000 1.035 31 L CA -0.049 54.800 54.840 0.015 0.000 0.806 31 L CB 1.830 43.888 42.059 -0.000 0.000 1.214 31 L HN 0.383 nan 8.230 nan 0.000 0.426 32 V N 3.277 123.215 119.914 0.040 0.000 2.444 32 V HA 0.376 4.724 4.120 0.381 0.000 0.294 32 V C 0.256 176.360 176.094 0.015 0.000 1.022 32 V CA -0.772 61.557 62.300 0.048 0.000 0.850 32 V CB 1.429 33.309 31.823 0.094 0.000 0.992 32 V HN 0.845 nan 8.190 nan 0.000 0.426 33 N N 4.084 122.785 118.700 0.001 0.000 2.727 33 N HA -0.240 4.729 4.740 0.381 0.000 0.249 33 N C 0.562 176.066 175.510 -0.009 0.000 1.048 33 N CA 1.260 54.305 53.050 -0.008 0.000 0.714 33 N CB -1.257 37.227 38.487 -0.005 0.000 0.959 33 N HN 1.032 nan 8.380 nan 0.000 0.544 34 N N -2.229 116.464 118.700 -0.011 0.000 2.863 34 N HA -0.242 4.727 4.740 0.381 0.000 0.245 34 N C -1.020 174.484 175.510 -0.011 0.000 1.001 34 N CA 1.531 54.574 53.050 -0.013 0.000 0.901 34 N CB -0.692 37.786 38.487 -0.015 0.000 1.124 34 N HN 0.714 nan 8.380 nan 0.000 0.582 35 E N -0.035 120.160 120.200 -0.009 0.000 2.212 35 E HA 0.306 4.885 4.350 0.381 0.000 0.268 35 E C -0.651 175.941 176.600 -0.014 0.000 0.902 35 E CA -0.696 55.697 56.400 -0.011 0.000 0.779 35 E CB 1.280 30.974 29.700 -0.010 0.000 1.172 35 E HN -0.009 nan 8.360 nan 0.000 0.409 36 T N 1.944 116.485 114.554 -0.022 0.000 2.784 36 T HA 0.129 4.708 4.350 0.381 0.000 0.291 36 T C 0.728 175.403 174.700 -0.042 0.000 0.942 36 T CA 0.044 62.122 62.100 -0.036 0.000 1.161 36 T CB 0.749 69.590 68.868 -0.044 0.000 0.885 36 T HN 0.599 nan 8.240 nan 0.000 0.534 37 A N 2.872 125.664 122.820 -0.047 0.000 2.085 37 A HA 0.719 5.268 4.320 0.381 0.000 0.208 37 A C 1.068 178.594 177.584 -0.096 0.000 1.191 37 A CA 0.370 52.378 52.037 -0.049 0.000 0.799 37 A CB 0.382 19.376 19.000 -0.010 0.000 0.877 37 A HN 0.948 nan 8.150 nan 0.000 0.473 38 A N -0.796 121.924 122.820 -0.168 0.000 2.574 38 A HA 0.639 5.188 4.320 0.381 0.000 0.297 38 A C -0.479 176.834 177.584 -0.452 0.000 1.062 38 A CA 0.204 52.054 52.037 -0.312 0.000 0.686 38 A CB 0.766 19.518 19.000 -0.413 0.000 1.285 38 A HN 0.845 nan 8.150 nan 0.000 0.403 39 T N -0.867 113.407 114.554 -0.466 0.000 2.921 39 T HA 0.783 5.362 4.350 0.381 0.000 0.297 39 T C -1.242 173.288 174.700 -0.283 0.000 1.013 39 T CA -0.446 61.435 62.100 -0.365 0.000 0.990 39 T CB 0.627 69.413 68.868 -0.136 0.000 1.023 39 T HN 0.541 nan 8.240 nan 0.000 0.447 40 F N 1.761 121.713 119.950 0.004 0.000 2.551 40 F HA 0.834 5.577 4.527 0.359 0.000 0.316 40 F C 0.507 176.307 175.800 -0.000 0.000 1.089 40 F CA -0.905 57.091 58.000 -0.006 0.000 0.915 40 F CB 2.370 41.360 39.000 -0.016 0.000 1.186 40 F HN 0.969 nan 8.300 nan 0.000 0.456 41 S N 0.512 116.332 115.700 0.199 0.000 2.550 41 S HA 0.998 5.696 4.470 0.381 0.000 0.270 41 S C -0.745 173.900 174.600 0.074 0.000 1.145 41 S CA -0.290 57.977 58.200 0.111 0.000 0.852 41 S CB 2.128 65.372 63.200 0.074 0.000 1.119 41 S HN 1.543 nan 8.310 nan 0.000 0.465 42 G N 0.377 109.211 108.800 0.057 0.000 2.313 42 G HA2 0.469 4.658 3.960 0.381 0.000 0.296 42 G HA3 0.469 4.658 3.960 0.381 0.000 0.296 42 G C -2.457 172.466 174.900 0.037 0.000 1.356 42 G CA -0.527 44.595 45.100 0.038 0.000 0.833 42 G HN 0.802 nan 8.290 nan 0.000 0.552 43 Q N -0.151 119.667 119.800 0.030 0.000 2.289 43 Q HA 0.710 5.279 4.340 0.381 0.000 0.270 43 Q C -1.464 174.554 176.000 0.030 0.000 1.038 43 Q CA -0.587 55.234 55.803 0.030 0.000 0.812 43 Q CB 1.995 30.747 28.738 0.024 0.000 1.300 43 Q HN 1.251 nan 8.270 nan 0.000 0.427 44 S N 1.199 116.921 115.700 0.035 0.000 2.543 44 S HA 0.431 5.130 4.470 0.381 0.000 0.274 44 S C -0.312 174.309 174.600 0.036 0.000 1.149 44 S CA 0.156 58.378 58.200 0.036 0.000 0.866 44 S CB 1.140 64.369 63.200 0.047 0.000 1.111 44 S HN 0.660 nan 8.310 nan 0.000 0.457 45 T N 0.564 115.135 114.554 0.029 0.000 3.134 45 T HA 0.372 4.951 4.350 0.381 0.000 0.260 45 T C 0.155 174.870 174.700 0.024 0.000 1.027 45 T CA -0.320 61.795 62.100 0.024 0.000 0.913 45 T CB -0.344 68.534 68.868 0.016 0.000 1.046 45 T HN 0.440 nan 8.240 nan 0.000 0.553 46 N N 2.071 120.790 118.700 0.032 0.000 2.365 46 N HA 0.198 5.167 4.740 0.381 0.000 0.257 46 N C 0.061 175.598 175.510 0.046 0.000 1.287 46 N CA -0.181 52.887 53.050 0.030 0.000 0.882 46 N CB 0.425 38.927 38.487 0.025 0.000 1.250 46 N HN 0.322 nan 8.380 nan 0.000 0.507 47 N N 0.530 119.269 118.700 0.064 0.000 2.741 47 N HA -0.202 4.767 4.740 0.381 0.000 0.250 47 N C -0.412 175.224 175.510 0.210 0.000 1.115 47 N CA 0.691 53.805 53.050 0.108 0.000 0.724 47 N CB -1.042 37.451 38.487 0.010 0.000 1.090 47 N HN 0.431 nan 8.380 nan 0.000 0.558 48 A N -0.458 122.448 122.820 0.144 0.000 2.511 48 A HA 0.370 4.919 4.320 0.381 0.000 0.242 48 A C 0.668 178.319 177.584 0.111 0.000 1.069 48 A CA 0.015 52.121 52.037 0.115 0.000 0.763 48 A CB 0.544 19.576 19.000 0.054 0.000 1.001 48 A HN 0.276 nan 8.150 nan 0.000 0.498 49 V N 4.297 124.227 119.914 0.027 0.000 2.450 49 V HA 0.005 4.354 4.120 0.381 0.000 0.281 49 V C 1.357 177.334 176.094 -0.195 0.000 1.019 49 V CA 1.042 63.212 62.300 -0.216 0.000 1.062 49 V CB 0.101 31.770 31.823 -0.256 0.000 0.979 49 V HN 0.792 nan 8.190 nan 0.000 0.477 50 I N 2.137 122.569 120.570 -0.230 0.000 3.883 50 I HA 0.651 5.049 4.170 0.381 0.000 0.326 50 I C 0.782 176.734 176.117 -0.275 0.000 1.283 50 I CA 0.319 61.528 61.300 -0.152 0.000 1.161 50 I CB 0.305 38.287 38.000 -0.030 0.000 1.012 50 I HN 0.622 nan 8.210 nan 0.000 0.421 51 G N 0.017 108.455 108.800 -0.602 0.000 2.404 51 G HA2 0.439 4.628 3.960 0.381 0.000 0.298 51 G HA3 0.439 4.628 3.960 0.381 0.000 0.298 51 G C -1.446 172.630 174.900 -1.374 0.000 1.577 51 G CA -0.206 44.196 45.100 -1.164 0.000 0.847 51 G HN 0.026 nan 8.290 nan 0.000 0.598 52 T N -0.394 113.559 114.554 -1.002 0.000 2.982 52 T HA 0.742 5.321 4.350 0.381 0.000 0.321 52 T C -1.126 173.467 174.700 -0.178 0.000 1.229 52 T CA -0.341 61.442 62.100 -0.528 0.000 1.044 52 T CB 1.955 70.636 68.868 -0.312 0.000 1.184 52 T HN 0.847 nan 8.240 nan 0.000 0.477 53 Q N 2.076 121.899 119.800 0.040 0.000 2.522 53 Q HA 0.650 5.219 4.340 0.381 0.000 0.285 53 Q C -1.919 174.073 176.000 -0.014 0.000 0.982 53 Q CA -0.815 55.040 55.803 0.087 0.000 0.805 53 Q CB 2.370 31.259 28.738 0.251 0.000 1.457 53 Q HN 0.549 nan 8.270 nan 0.000 0.394 54 V N 3.576 123.441 119.914 -0.082 0.000 2.398 54 V HA 0.529 4.878 4.120 0.381 0.000 0.286 54 V C -0.359 175.562 176.094 -0.288 0.000 1.026 54 V CA -0.369 61.819 62.300 -0.187 0.000 0.868 54 V CB 1.094 32.847 31.823 -0.116 0.000 0.982 54 V HN 0.611 nan 8.190 nan 0.000 0.443 55 L N 3.643 124.503 121.223 -0.605 0.000 2.279 55 L HA 0.659 5.228 4.340 0.381 0.000 0.262 55 L C -0.206 176.325 176.870 -0.565 0.000 1.019 55 L CA -0.754 53.718 54.840 -0.613 0.000 0.823 55 L CB 2.075 43.701 42.059 -0.721 0.000 1.358 55 L HN 0.514 nan 8.230 nan 0.000 0.432 56 N N -0.388 118.184 118.700 -0.213 0.000 2.372 56 N HA 0.133 5.102 4.740 0.381 0.000 0.291 56 N C 0.509 176.114 175.510 0.159 0.000 1.024 56 N CA -0.125 52.916 53.050 -0.016 0.000 0.873 56 N CB 2.047 40.521 38.487 -0.022 0.000 1.206 56 N HN 0.683 nan 8.380 nan 0.000 0.486 57 S N 1.859 117.703 115.700 0.240 0.000 2.507 57 S HA 0.094 4.793 4.470 0.381 0.000 0.235 57 S C 1.229 175.855 174.600 0.044 0.000 0.988 57 S CA 0.540 58.830 58.200 0.151 0.000 0.944 57 S CB -0.640 62.528 63.200 -0.053 0.000 0.762 57 S HN 0.996 nan 8.310 nan 0.000 0.526 58 G N 0.969 109.789 108.800 0.034 0.000 2.641 58 G HA2 -0.273 3.916 3.960 0.381 0.000 0.254 58 G HA3 -0.273 3.916 3.960 0.381 0.000 0.254 58 G C 0.631 175.528 174.900 -0.006 0.000 1.315 58 G CA 0.008 45.114 45.100 0.010 0.000 0.907 58 G HN 0.516 nan 8.290 nan 0.000 0.572 59 S N 0.095 115.791 115.700 -0.007 0.000 2.489 59 S HA 0.042 4.741 4.470 0.381 0.000 0.228 59 S C 2.594 177.183 174.600 -0.017 0.000 0.995 59 S CA 1.693 59.887 58.200 -0.011 0.000 0.934 59 S CB -0.189 63.007 63.200 -0.008 0.000 0.771 59 S HN 1.521 nan 8.310 nan 0.000 0.522 60 S N 0.617 116.305 115.700 -0.020 0.000 2.425 60 S HA 0.252 4.951 4.470 0.381 0.000 0.225 60 S C 1.825 176.399 174.600 -0.043 0.000 1.024 60 S CA 0.864 59.048 58.200 -0.026 0.000 0.951 60 S CB -0.553 62.633 63.200 -0.024 0.000 0.796 60 S HN 0.666 nan 8.310 nan 0.000 0.498 61 G N 1.472 110.237 108.800 -0.057 0.000 2.189 61 G HA2 -0.339 3.849 3.960 0.381 0.000 0.267 61 G HA3 -0.339 3.849 3.960 0.381 0.000 0.267 61 G C 0.023 174.846 174.900 -0.127 0.000 0.975 61 G CA 0.641 45.677 45.100 -0.106 0.000 0.644 61 G HN 0.751 nan 8.290 nan 0.000 0.537 62 K N 0.609 120.960 120.400 -0.082 0.000 2.285 62 K HA 0.538 5.086 4.320 0.381 0.000 0.286 62 K C -0.378 176.176 176.600 -0.077 0.000 1.072 62 K CA -0.461 55.781 56.287 -0.075 0.000 0.913 62 K CB 0.863 33.334 32.500 -0.049 0.000 1.067 62 K HN 0.032 nan 8.250 nan 0.000 0.479 63 V N 4.814 124.672 119.914 -0.093 0.000 2.487 63 V HA 0.284 4.633 4.120 0.381 0.000 0.298 63 V C -0.632 175.468 176.094 0.010 0.000 1.028 63 V CA -0.788 61.471 62.300 -0.068 0.000 0.860 63 V CB 1.520 33.178 31.823 -0.276 0.000 0.991 63 V HN 0.801 nan 8.190 nan 0.000 0.427 64 Q N 3.246 123.060 119.800 0.023 0.000 2.337 64 Q HA 0.687 5.256 4.340 0.381 0.000 0.270 64 Q C -1.831 174.204 176.000 0.058 0.000 1.043 64 Q CA -0.507 55.297 55.803 0.002 0.000 0.794 64 Q CB 2.434 31.151 28.738 -0.035 0.000 1.281 64 Q HN 0.576 nan 8.270 nan 0.000 0.446 65 V N 4.171 124.138 119.914 0.088 0.000 2.394 65 V HA 0.370 4.719 4.120 0.381 0.000 0.282 65 V C -0.470 175.663 176.094 0.065 0.000 1.031 65 V CA -0.419 61.950 62.300 0.116 0.000 0.881 65 V CB 1.495 33.448 31.823 0.217 0.000 0.982 65 V HN 0.808 nan 8.190 nan 0.000 0.451 66 Q N 3.106 122.935 119.800 0.048 0.000 2.365 66 Q HA 0.750 5.318 4.340 0.381 0.000 0.269 66 Q C -1.505 174.522 176.000 0.045 0.000 1.061 66 Q CA -0.711 55.114 55.803 0.035 0.000 0.816 66 Q CB 3.033 31.779 28.738 0.013 0.000 1.325 66 Q HN 0.560 nan 8.270 nan 0.000 0.446 67 V N 1.532 121.476 119.914 0.049 0.000 2.588 67 V HA 0.667 5.016 4.120 0.381 0.000 0.304 67 V C -0.595 175.520 176.094 0.035 0.000 1.042 67 V CA -0.558 61.774 62.300 0.053 0.000 0.877 67 V CB 1.816 33.682 31.823 0.072 0.000 0.996 67 V HN 0.917 nan 8.190 nan 0.000 0.425 68 S N 3.180 118.898 115.700 0.030 0.000 2.564 68 S HA 0.898 5.597 4.470 0.381 0.000 0.274 68 S C -1.359 173.252 174.600 0.019 0.000 1.124 68 S CA -0.767 57.445 58.200 0.019 0.000 0.869 68 S CB 2.217 65.425 63.200 0.013 0.000 1.105 68 S HN 0.489 nan 8.310 nan 0.000 0.472 69 V N 2.067 121.987 119.914 0.011 0.000 2.569 69 V HA 0.499 4.848 4.120 0.381 0.000 0.301 69 V C -0.121 175.976 176.094 0.006 0.000 1.044 69 V CA -0.802 61.503 62.300 0.010 0.000 0.874 69 V CB 0.924 32.749 31.823 0.005 0.000 1.002 69 V HN 1.144 nan 8.190 nan 0.000 0.424 70 N N 3.702 122.407 118.700 0.007 0.000 2.721 70 N HA -0.238 4.731 4.740 0.381 0.000 0.249 70 N C 1.130 176.643 175.510 0.004 0.000 1.072 70 N CA 0.855 53.908 53.050 0.005 0.000 0.710 70 N CB -0.698 37.791 38.487 0.003 0.000 0.993 70 N HN 1.476 nan 8.380 nan 0.000 0.547 71 G N -0.772 108.031 108.800 0.005 0.000 2.205 71 G HA2 -0.383 3.805 3.960 0.381 0.000 0.261 71 G HA3 -0.383 3.805 3.960 0.381 0.000 0.261 71 G C 0.062 174.964 174.900 0.003 0.000 0.980 71 G CA 0.567 45.669 45.100 0.004 0.000 0.632 71 G HN 0.491 nan 8.290 nan 0.000 0.533 72 R N 1.027 121.529 120.500 0.003 0.000 2.229 72 R HA 0.444 5.013 4.340 0.381 0.000 0.328 72 R C -2.761 173.542 176.300 0.005 0.000 1.009 72 R CA -1.938 54.164 56.100 0.003 0.000 0.864 72 R CB 1.236 31.536 30.300 0.001 0.000 1.085 72 R HN 0.093 nan 8.270 nan 0.000 0.453 73 P HA -0.002 nan 4.420 nan 0.000 0.267 73 P C -0.556 176.751 177.300 0.011 0.000 1.205 73 P CA 0.334 63.440 63.100 0.011 0.000 0.765 73 P CB 0.813 32.519 31.700 0.011 0.000 0.828 74 S N 1.633 117.342 115.700 0.014 0.000 2.603 74 S HA 0.122 4.821 4.470 0.381 0.000 0.268 74 S C 0.057 174.674 174.600 0.028 0.000 1.317 74 S CA -0.302 57.901 58.200 0.005 0.000 1.012 74 S CB 0.161 63.362 63.200 0.002 0.000 0.926 74 S HN 0.463 nan 8.310 nan 0.000 0.539 75 D N 1.216 121.633 120.400 0.027 0.000 2.348 75 D HA 0.281 5.150 4.640 0.381 0.000 0.253 75 D C -0.708 175.711 176.300 0.198 0.000 1.161 75 D CA 0.060 54.126 54.000 0.110 0.000 0.876 75 D CB 0.246 41.140 40.800 0.156 0.000 1.160 75 D HN 0.266 nan 8.370 nan 0.000 0.459 76 L N 3.379 124.707 121.223 0.176 0.000 2.334 76 L HA 0.596 5.165 4.340 0.381 0.000 0.275 76 L C -0.230 176.739 176.870 0.165 0.000 1.036 76 L CA -1.258 53.691 54.840 0.181 0.000 0.807 76 L CB 1.605 43.726 42.059 0.104 0.000 1.231 76 L HN 0.247 nan 8.230 nan 0.000 0.438 77 V N -0.619 119.391 119.914 0.160 0.000 2.735 77 V HA 0.949 5.297 4.120 0.381 0.000 0.310 77 V C -0.351 175.806 176.094 0.106 0.000 1.061 77 V CA -0.449 61.885 62.300 0.057 0.000 0.913 77 V CB 1.608 33.389 31.823 -0.070 0.000 1.005 77 V HN 0.901 nan 8.190 nan 0.000 0.428 78 S N 1.677 117.436 115.700 0.098 0.000 2.565 78 S HA 1.013 5.712 4.470 0.381 0.000 0.269 78 S C -0.641 174.073 174.600 0.191 0.000 1.153 78 S CA -0.206 58.113 58.200 0.198 0.000 0.835 78 S CB 1.613 64.960 63.200 0.244 0.000 1.122 78 S HN 2.624 nan 8.310 nan 0.000 0.462 79 A N 0.676 123.660 122.820 0.274 0.000 2.601 79 A HA 0.790 5.338 4.320 0.381 0.000 0.291 79 A C -1.641 176.093 177.584 0.250 0.000 1.075 79 A CA -0.686 51.490 52.037 0.232 0.000 0.671 79 A CB 1.609 20.677 19.000 0.112 0.000 1.277 79 A HN 0.962 nan 8.150 nan 0.000 0.417 80 Q N 0.675 120.599 119.800 0.206 0.000 2.337 80 Q HA 0.692 5.261 4.340 0.381 0.000 0.266 80 Q C -1.788 174.254 176.000 0.069 0.000 1.023 80 Q CA -0.594 55.281 55.803 0.119 0.000 0.829 80 Q CB 1.928 30.774 28.738 0.180 0.000 1.306 80 Q HN 0.671 nan 8.270 nan 0.000 0.449 81 V N 5.213 125.155 119.914 0.046 0.000 2.656 81 V HA 0.539 4.887 4.120 0.381 0.000 0.307 81 V C -0.509 175.609 176.094 0.040 0.000 1.051 81 V CA -0.670 61.657 62.300 0.044 0.000 0.893 81 V CB 1.914 33.753 31.823 0.027 0.000 0.999 81 V HN 0.730 nan 8.190 nan 0.000 0.426 82 I N 5.196 125.770 120.570 0.006 0.000 2.436 82 I HA 0.488 4.887 4.170 0.381 0.000 0.289 82 I C -0.779 175.338 176.117 0.001 0.000 1.010 82 I CA -0.434 60.844 61.300 -0.038 0.000 1.098 82 I CB 1.767 39.729 38.000 -0.064 0.000 1.266 82 I HN 0.309 nan 8.210 nan 0.000 0.434 83 L N 4.921 126.153 121.223 0.015 0.000 2.317 83 L HA 0.347 4.916 4.340 0.381 0.000 0.281 83 L C 1.091 177.958 176.870 -0.005 0.000 1.024 83 L CA -0.509 54.347 54.840 0.028 0.000 0.810 83 L CB 1.656 43.769 42.059 0.090 0.000 1.240 83 L HN 0.735 nan 8.230 nan 0.000 0.427 84 T N 2.171 116.724 114.554 -0.003 0.000 3.830 84 T HA -0.272 4.307 4.350 0.381 0.000 0.351 84 T C 0.976 175.666 174.700 -0.017 0.000 0.758 84 T CA 1.295 63.390 62.100 -0.008 0.000 1.857 84 T CB -1.171 67.694 68.868 -0.005 0.000 1.864 84 T HN 0.894 nan 8.240 nan 0.000 0.772 85 N N -0.538 118.150 118.700 -0.021 0.000 2.708 85 N HA -0.170 4.799 4.740 0.381 0.000 0.251 85 N C 0.459 175.947 175.510 -0.037 0.000 1.123 85 N CA 2.042 55.078 53.050 -0.023 0.000 0.739 85 N CB -0.488 37.993 38.487 -0.010 0.000 1.113 85 N HN 0.785 nan 8.380 nan 0.000 0.561 86 E N -1.588 118.574 120.200 -0.064 0.000 2.684 86 E HA 0.191 4.770 4.350 0.381 0.000 0.204 86 E C -0.214 176.283 176.600 -0.170 0.000 0.900 86 E CA -0.139 56.211 56.400 -0.083 0.000 1.481 86 E CB 0.026 29.692 29.700 -0.055 0.000 1.468 86 E HN 0.248 nan 8.360 nan 0.000 0.778 87 L N 2.822 123.930 121.223 -0.190 0.000 2.272 87 L HA 0.397 4.965 4.340 0.381 0.000 0.289 87 L C -1.120 175.468 176.870 -0.471 0.000 1.032 87 L CA -0.290 54.356 54.840 -0.323 0.000 0.810 87 L CB 0.799 42.730 42.059 -0.213 0.000 1.205 87 L HN -0.159 nan 8.230 nan 0.000 0.422 88 N N 4.829 123.025 118.700 -0.839 0.000 2.400 88 N HA 0.588 5.557 4.740 0.381 0.000 0.288 88 N C -1.567 173.314 175.510 -1.048 0.000 1.024 88 N CA -0.050 52.370 53.050 -1.052 0.000 0.894 88 N CB 1.104 38.327 38.487 -2.107 0.000 1.173 88 N HN 0.338 nan 8.380 nan 0.000 0.487 89 F N 0.861 120.540 119.950 -0.453 0.000 2.493 89 F HA 0.663 5.403 4.527 0.354 0.000 0.329 89 F C 0.054 175.698 175.800 -0.260 0.000 1.126 89 F CA -1.070 56.771 58.000 -0.265 0.000 0.937 89 F CB 1.666 40.578 39.000 -0.148 0.000 1.146 89 F HN 0.379 nan 8.300 nan 0.000 0.442 90 A N 5.362 128.123 122.820 -0.099 0.000 2.273 90 A HA 0.835 5.384 4.320 0.381 0.000 0.315 90 A C -1.126 176.305 177.584 -0.255 0.000 1.256 90 A CA -0.529 51.229 52.037 -0.466 0.000 0.851 90 A CB 0.461 18.740 19.000 -1.202 0.000 1.172 90 A HN 0.797 nan 8.150 nan 0.000 0.508 91 L N 2.857 124.054 121.223 -0.043 0.000 2.346 91 L HA 0.719 5.288 4.340 0.381 0.000 0.276 91 L C -0.834 176.180 176.870 0.240 0.000 1.006 91 L CA -0.936 53.974 54.840 0.117 0.000 0.817 91 L CB 2.065 44.179 42.059 0.091 0.000 1.272 91 L HN 0.400 nan 8.230 nan 0.000 0.421 92 V N 1.393 121.453 119.914 0.244 0.000 2.638 92 V HA 0.764 5.113 4.120 0.381 0.000 0.306 92 V C 0.194 176.414 176.094 0.210 0.000 1.052 92 V CA -0.481 61.976 62.300 0.262 0.000 0.885 92 V CB 1.867 33.871 31.823 0.301 0.000 0.999 92 V HN 0.878 nan 8.190 nan 0.000 0.424 93 G N 2.217 111.137 108.800 0.199 0.000 2.511 93 G HA2 0.838 5.027 3.960 0.381 0.000 0.318 93 G HA3 0.838 5.027 3.960 0.381 0.000 0.318 93 G C -0.697 174.353 174.900 0.250 0.000 1.210 93 G CA -0.365 44.862 45.100 0.212 0.000 0.969 93 G HN 1.039 nan 8.290 nan 0.000 0.484 94 S N -0.781 115.044 115.700 0.208 0.000 2.541 94 S HA 0.656 5.354 4.470 0.381 0.000 0.271 94 S C -1.485 173.056 174.600 -0.099 0.000 1.133 94 S CA -0.873 57.403 58.200 0.125 0.000 0.876 94 S CB 2.530 65.784 63.200 0.091 0.000 1.105 94 S HN 0.659 nan 8.310 nan 0.000 0.470 95 E N 0.865 120.870 120.200 -0.325 0.000 2.199 95 E HA 0.478 5.057 4.350 0.381 0.000 0.265 95 E C -0.621 175.831 176.600 -0.247 0.000 0.882 95 E CA -0.591 55.488 56.400 -0.535 0.000 0.759 95 E CB 1.389 30.325 29.700 -1.274 0.000 1.148 95 E HN 0.704 nan 8.360 nan 0.000 0.412 96 D N 2.409 122.711 120.400 -0.163 0.000 2.398 96 D HA 0.249 5.118 4.640 0.381 0.000 0.210 96 D C 0.680 176.935 176.300 -0.074 0.000 1.094 96 D CA 0.152 54.101 54.000 -0.086 0.000 0.839 96 D CB 0.511 41.283 40.800 -0.047 0.000 0.963 96 D HN 0.399 nan 8.370 nan 0.000 0.506 97 G N -0.305 108.435 108.800 -0.101 0.000 3.100 97 G HA2 0.386 4.575 3.960 0.381 0.000 0.174 97 G HA3 0.386 4.575 3.960 0.381 0.000 0.174 97 G C 0.329 175.189 174.900 -0.067 0.000 1.136 97 G CA 0.117 45.177 45.100 -0.067 0.000 0.881 97 G HN 0.129 nan 8.290 nan 0.000 0.616 98 T N -2.014 112.512 114.554 -0.046 0.000 3.004 98 T HA 0.153 4.731 4.350 0.381 0.000 0.266 98 T C 1.009 175.700 174.700 -0.015 0.000 0.986 98 T CA 1.136 63.221 62.100 -0.025 0.000 0.902 98 T CB 0.475 69.337 68.868 -0.011 0.000 1.118 98 T HN 0.415 nan 8.240 nan 0.000 0.522 99 D N 1.386 121.770 120.400 -0.026 0.000 2.348 99 D HA 0.001 4.870 4.640 0.381 0.000 0.211 99 D C 0.256 176.565 176.300 0.014 0.000 0.998 99 D CA -0.085 53.912 54.000 -0.005 0.000 0.873 99 D CB -0.703 40.093 40.800 -0.007 0.000 0.925 99 D HN 0.182 nan 8.370 nan 0.000 0.524 100 N N 1.652 120.345 118.700 -0.012 0.000 2.727 100 N HA -0.167 4.802 4.740 0.381 0.000 0.249 100 N C 0.073 175.691 175.510 0.181 0.000 1.048 100 N CA 1.205 54.305 53.050 0.084 0.000 0.714 100 N CB -1.432 37.178 38.487 0.205 0.000 0.959 100 N HN 0.619 nan 8.380 nan 0.000 0.544 101 D N -1.605 118.834 120.400 0.066 0.000 2.323 101 D HA -0.098 4.770 4.640 0.381 0.000 0.209 101 D C 0.672 177.081 176.300 0.181 0.000 0.973 101 D CA 0.212 54.276 54.000 0.105 0.000 0.874 101 D CB -0.388 40.438 40.800 0.044 0.000 0.930 101 D HN 0.515 nan 8.370 nan 0.000 0.521 102 Y N 0.339 120.652 120.300 0.021 0.000 4.079 102 Y HA -0.296 4.471 4.550 0.362 0.000 0.223 102 Y C 0.695 176.616 175.900 0.036 0.000 1.155 102 Y CA 0.855 58.973 58.100 0.029 0.000 1.805 102 Y CB -2.351 36.125 38.460 0.028 0.000 1.571 102 Y HN 0.365 nan 8.280 nan 0.000 0.654 103 N N -1.978 116.773 118.700 0.084 0.000 2.177 103 N HA 0.043 5.012 4.740 0.381 0.000 0.218 103 N C 0.704 176.251 175.510 0.061 0.000 1.182 103 N CA 0.606 53.702 53.050 0.076 0.000 0.882 103 N CB 0.129 38.646 38.487 0.050 0.000 1.052 103 N HN 0.230 nan 8.380 nan 0.000 0.519 104 D N 1.158 121.575 120.400 0.028 0.000 2.123 104 D HA -0.050 4.819 4.640 0.381 0.000 0.196 104 D C 0.214 176.552 176.300 0.062 0.000 0.992 104 D CA 1.342 55.356 54.000 0.024 0.000 0.833 104 D CB 0.092 40.882 40.800 -0.018 0.000 0.954 104 D HN 0.490 nan 8.370 nan 0.000 0.455 105 A N 0.500 123.371 122.820 0.084 0.000 2.359 105 A HA 0.532 5.080 4.320 0.381 0.000 0.303 105 A C -0.754 176.930 177.584 0.167 0.000 1.066 105 A CA -0.562 51.553 52.037 0.130 0.000 0.730 105 A CB 1.997 21.070 19.000 0.122 0.000 1.211 105 A HN -0.075 nan 8.150 nan 0.000 0.439 106 V N 2.925 122.976 119.914 0.227 0.000 2.459 106 V HA 0.554 4.902 4.120 0.381 0.000 0.295 106 V C -0.392 175.911 176.094 0.348 0.000 1.029 106 V CA -0.441 62.017 62.300 0.263 0.000 0.874 106 V CB 1.573 33.528 31.823 0.219 0.000 0.985 106 V HN 0.674 nan 8.190 nan 0.000 0.438 107 V N 5.296 125.386 119.914 0.293 0.000 2.540 107 V HA 0.553 4.901 4.120 0.381 0.000 0.302 107 V C -0.443 175.818 176.094 0.279 0.000 1.035 107 V CA -0.657 61.816 62.300 0.287 0.000 0.873 107 V CB 2.106 34.088 31.823 0.265 0.000 0.992 107 V HN 0.571 nan 8.190 nan 0.000 0.428 108 V N 6.065 126.152 119.914 0.288 0.000 2.409 108 V HA 0.530 4.879 4.120 0.381 0.000 0.291 108 V C -0.301 175.933 176.094 0.234 0.000 1.020 108 V CA -0.348 62.113 62.300 0.268 0.000 0.848 108 V CB 1.736 33.765 31.823 0.343 0.000 0.990 108 V HN 0.696 nan 8.190 nan 0.000 0.430 109 I N 6.343 127.024 120.570 0.186 0.000 2.404 109 I HA 0.523 4.922 4.170 0.381 0.000 0.293 109 I C -0.436 175.801 176.117 0.200 0.000 0.992 109 I CA -0.349 61.083 61.300 0.221 0.000 1.149 109 I CB 1.745 39.815 38.000 0.117 0.000 1.315 109 I HN 0.769 nan 8.210 nan 0.000 0.446 110 N N 6.616 125.462 118.700 0.243 0.000 2.235 110 N HA 0.519 5.488 4.740 0.381 0.000 0.293 110 N C -1.726 173.937 175.510 0.255 0.000 1.083 110 N CA -0.705 52.366 53.050 0.035 0.000 0.801 110 N CB 2.344 40.727 38.487 -0.173 0.000 1.559 110 N HN 0.751 nan 8.380 nan 0.000 0.472 111 W N 0.009 121.218 121.300 -0.151 0.000 3.066 111 W HA 0.673 5.540 4.660 0.345 0.000 0.330 111 W C -3.151 173.295 176.519 -0.123 0.000 1.253 111 W CA -1.529 55.773 57.345 -0.070 0.000 1.187 111 W CB 0.460 29.928 29.460 0.013 0.000 1.434 111 W HN 0.294 nan 8.180 nan 0.000 0.572 112 P HA 0.348 nan 4.420 nan 0.000 0.276 112 P C -0.571 176.791 177.300 0.104 0.000 1.261 112 P CA -0.110 63.121 63.100 0.219 0.000 0.800 112 P CB 1.703 33.495 31.700 0.153 0.000 1.066 113 L N -0.567 120.724 121.223 0.113 0.000 2.492 113 L HA 0.768 5.337 4.340 0.381 0.000 0.263 113 L C 1.093 177.986 176.870 0.038 0.000 1.062 113 L CA -0.431 54.444 54.840 0.059 0.000 0.817 113 L CB 0.435 42.528 42.059 0.057 0.000 1.441 113 L HN 0.751 nan 8.230 nan 0.000 0.493 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 4.189 3.960 0.381 0.000 0.244 114 G HA3 0.000 4.189 3.960 0.381 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925