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 3dcq_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 -0.027 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 -0.020 0.000 0.831 2 T N 2.700 117.231 114.554 -0.038 0.000 2.940 2 T HA 0.451 4.802 4.350 0.001 0.000 0.309 2 T C -0.153 174.501 174.700 -0.078 0.000 1.056 2 T CA 0.357 62.424 62.100 -0.056 0.000 1.137 2 T CB 0.190 69.017 68.868 -0.067 0.000 0.976 2 T HN 0.524 nan 8.240 nan 0.000 0.547 3 Q N 0.382 120.129 119.800 -0.088 0.000 2.456 3 Q HA 0.525 4.865 4.340 0.001 0.000 0.283 3 Q C 0.844 176.740 176.000 -0.173 0.000 1.084 3 Q CA -0.437 55.301 55.803 -0.109 0.000 0.801 3 Q CB 2.061 30.780 28.738 -0.031 0.000 1.434 3 Q HN 0.966 nan 8.270 nan 0.000 0.419 4 G N -0.057 108.573 108.800 -0.283 0.000 2.159 4 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 4 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 4 G C -0.218 174.286 174.900 -0.660 0.000 0.977 4 G CA 0.316 45.226 45.100 -0.318 0.000 0.652 4 G HN 0.319 nan 8.290 nan 0.000 0.531 5 V N 0.581 119.966 119.914 -0.882 0.000 2.459 5 V HA 0.838 4.959 4.120 0.001 0.000 0.295 5 V C -0.384 175.144 176.094 -0.944 0.000 1.029 5 V CA -0.660 61.233 62.300 -0.679 0.000 0.874 5 V CB 1.344 32.978 31.823 -0.315 0.000 0.985 5 V HN 0.252 nan 8.190 nan 0.000 0.438 6 F N 1.004 120.929 119.950 -0.043 0.000 2.578 6 F HA 0.551 5.078 4.527 0.001 0.000 0.311 6 F C 0.321 176.052 175.800 -0.114 0.000 1.094 6 F CA -0.729 57.243 58.000 -0.047 0.000 0.923 6 F CB 2.196 41.174 39.000 -0.036 0.000 1.230 6 F HN 0.240 nan 8.300 nan 0.000 0.450 7 T N 4.371 118.987 114.554 0.104 0.000 2.753 7 T HA 0.613 4.963 4.350 0.001 0.000 0.297 7 T C -0.380 174.274 174.700 -0.076 0.000 0.981 7 T CA -0.328 61.766 62.100 -0.011 0.000 0.956 7 T CB 0.375 69.250 68.868 0.012 0.000 0.936 7 T HN 0.164 nan 8.240 nan 0.000 0.463 8 L N 5.449 126.503 121.223 -0.282 0.000 2.365 8 L HA 0.601 4.942 4.340 0.001 0.000 0.267 8 L C -1.847 174.841 176.870 -0.303 0.000 1.033 8 L CA -2.335 52.174 54.840 -0.551 0.000 0.802 8 L CB 0.363 41.790 42.059 -1.053 0.000 1.267 8 L HN 0.355 nan 8.230 nan 0.000 0.457 9 P HA 0.155 nan 4.420 nan 0.000 0.272 9 P C -1.094 176.131 177.300 -0.125 0.000 1.223 9 P CA -0.463 62.574 63.100 -0.105 0.000 0.784 9 P CB 0.584 32.273 31.700 -0.019 0.000 0.923 10 A N 2.425 125.207 122.820 -0.064 0.000 2.466 10 A HA 0.069 4.389 4.320 0.001 0.000 0.238 10 A C 0.892 178.456 177.584 -0.033 0.000 1.074 10 A CA -0.187 51.821 52.037 -0.049 0.000 0.774 10 A CB -0.852 18.132 19.000 -0.026 0.000 1.015 10 A HN 0.727 nan 8.150 nan 0.000 0.498 11 N N -0.135 118.554 118.700 -0.019 0.000 2.708 11 N HA -0.142 4.598 4.740 0.001 0.000 0.251 11 N C -0.435 175.077 175.510 0.003 0.000 1.017 11 N CA 1.664 54.713 53.050 -0.002 0.000 0.742 11 N CB -1.492 36.994 38.487 -0.001 0.000 0.943 11 N HN 0.655 nan 8.380 nan 0.000 0.539 12 T N 0.745 115.299 114.554 -0.000 0.000 2.797 12 T HA 0.334 4.684 4.350 0.001 0.000 0.279 12 T C 0.775 175.521 174.700 0.078 0.000 0.991 12 T CA -0.677 61.430 62.100 0.012 0.000 0.979 12 T CB 1.806 70.638 68.868 -0.060 0.000 0.943 12 T HN 0.041 nan 8.240 nan 0.000 0.444 13 R N 2.233 122.772 120.500 0.064 0.000 2.491 13 R HA 0.510 4.850 4.340 0.001 0.000 0.283 13 R C -0.553 175.833 176.300 0.144 0.000 1.072 13 R CA -0.163 55.957 56.100 0.032 0.000 1.048 13 R CB 0.319 30.615 30.300 -0.006 0.000 0.983 13 R HN 0.640 nan 8.270 nan 0.000 0.450 14 F N -1.762 118.188 119.950 0.000 0.000 2.626 14 F HA 0.674 5.201 4.527 0.001 0.000 0.311 14 F C -0.262 175.577 175.800 0.066 0.000 1.088 14 F CA -1.347 56.688 58.000 0.058 0.000 0.949 14 F CB 1.145 40.136 39.000 -0.014 0.000 1.322 14 F HN 0.477 nan 8.300 nan 0.000 0.461 15 G N 0.635 109.580 108.800 0.242 0.000 2.389 15 G HA2 0.574 4.534 3.960 0.001 0.000 0.328 15 G HA3 0.574 4.534 3.960 0.001 0.000 0.328 15 G C -1.888 173.181 174.900 0.282 0.000 1.133 15 G CA -1.050 44.122 45.100 0.119 0.000 0.891 15 G HN 1.091 nan 8.290 nan 0.000 0.485 16 V N 1.293 121.329 119.914 0.202 0.000 2.623 16 V HA 0.803 4.924 4.120 0.001 0.000 0.304 16 V C -0.641 175.545 176.094 0.154 0.000 1.054 16 V CA -0.350 62.127 62.300 0.295 0.000 0.882 16 V CB 2.071 34.157 31.823 0.438 0.000 1.002 16 V HN 0.842 nan 8.190 nan 0.000 0.424 17 T N 5.946 120.547 114.554 0.079 0.000 2.886 17 T HA 0.839 5.189 4.350 0.001 0.000 0.292 17 T C -0.554 174.003 174.700 -0.239 0.000 1.012 17 T CA -0.069 61.911 62.100 -0.200 0.000 0.982 17 T CB 1.655 70.389 68.868 -0.223 0.000 1.018 17 T HN 1.190 nan 8.240 nan 0.000 0.451 18 A N 2.643 125.175 122.820 -0.481 0.000 2.355 18 A HA 0.906 5.227 4.320 0.001 0.000 0.317 18 A C -1.372 175.912 177.584 -0.500 0.000 1.094 18 A CA -0.665 51.218 52.037 -0.258 0.000 0.764 18 A CB 0.737 19.775 19.000 0.063 0.000 1.230 18 A HN 0.693 nan 8.150 nan 0.000 0.448 19 F N 0.823 120.788 119.950 0.024 0.000 2.522 19 F HA 0.715 5.242 4.527 0.001 0.000 0.324 19 F C 0.597 176.416 175.800 0.032 0.000 1.077 19 F CA -0.402 57.606 58.000 0.014 0.000 0.944 19 F CB 2.445 41.457 39.000 0.019 0.000 1.175 19 F HN 0.716 nan 8.300 nan 0.000 0.468 20 A N 2.041 124.983 122.820 0.204 0.000 2.350 20 A HA 0.743 5.064 4.320 0.001 0.000 0.324 20 A C -0.786 176.862 177.584 0.107 0.000 1.118 20 A CA -0.647 51.467 52.037 0.129 0.000 0.783 20 A CB 0.876 19.927 19.000 0.084 0.000 1.236 20 A HN 0.786 nan 8.150 nan 0.000 0.457 21 N N 1.037 119.783 118.700 0.077 0.000 2.732 21 N HA 0.320 5.061 4.740 0.001 0.000 0.235 21 N C -1.371 174.158 175.510 0.031 0.000 1.466 21 N CA 0.039 53.119 53.050 0.050 0.000 0.751 21 N CB 1.416 39.929 38.487 0.043 0.000 1.317 21 N HN 0.644 nan 8.380 nan 0.000 0.525 22 S N -0.996 114.721 115.700 0.028 0.000 2.565 22 S HA 0.293 4.763 4.470 0.001 0.000 0.274 22 S C 0.469 175.078 174.600 0.014 0.000 1.144 22 S CA -0.305 57.904 58.200 0.015 0.000 0.849 22 S CB 1.153 64.360 63.200 0.012 0.000 1.103 22 S HN 0.091 nan 8.310 nan 0.000 0.455 23 S N 1.554 117.259 115.700 0.008 0.000 2.453 23 S HA 0.185 4.656 4.470 0.001 0.000 0.231 23 S C 1.054 175.660 174.600 0.009 0.000 1.005 23 S CA 0.774 58.978 58.200 0.008 0.000 0.949 23 S CB -0.425 62.777 63.200 0.004 0.000 0.774 23 S HN 0.917 nan 8.310 nan 0.000 0.510 24 G N 1.194 109.999 108.800 0.008 0.000 2.395 24 G HA2 0.408 4.368 3.960 0.001 0.000 0.283 24 G HA3 0.408 4.368 3.960 0.001 0.000 0.283 24 G C -0.484 174.427 174.900 0.018 0.000 1.178 24 G CA -0.414 44.691 45.100 0.010 0.000 0.837 24 G HN 0.133 nan 8.290 nan 0.000 0.518 25 T N 3.163 117.729 114.554 0.019 0.000 2.799 25 T HA 0.149 4.500 4.350 0.001 0.000 0.296 25 T C 0.290 175.009 174.700 0.032 0.000 0.947 25 T CA 0.030 62.146 62.100 0.027 0.000 1.141 25 T CB 0.640 69.522 68.868 0.024 0.000 0.891 25 T HN 0.394 nan 8.240 nan 0.000 0.533 26 Q N 2.535 122.362 119.800 0.045 0.000 2.259 26 Q HA 0.369 4.710 4.340 0.001 0.000 0.249 26 Q C -0.167 175.872 176.000 0.066 0.000 0.914 26 Q CA -0.113 55.723 55.803 0.056 0.000 0.904 26 Q CB 1.338 30.120 28.738 0.074 0.000 1.213 26 Q HN 0.529 nan 8.270 nan 0.000 0.428 27 T N 1.513 116.102 114.554 0.059 0.000 2.815 27 T HA 0.441 4.792 4.350 0.001 0.000 0.289 27 T C -0.442 174.291 174.700 0.056 0.000 1.000 27 T CA -0.459 61.673 62.100 0.053 0.000 0.958 27 T CB 1.115 69.999 68.868 0.027 0.000 0.944 27 T HN 0.217 nan 8.240 nan 0.000 0.442 28 V N 4.516 124.472 119.914 0.069 0.000 2.417 28 V HA 0.451 4.571 4.120 0.001 0.000 0.291 28 V C -0.215 175.820 176.094 -0.098 0.000 1.024 28 V CA -0.926 61.407 62.300 0.056 0.000 0.861 28 V CB 1.516 33.467 31.823 0.214 0.000 0.985 28 V HN 0.813 nan 8.190 nan 0.000 0.436 29 N N 2.764 121.419 118.700 -0.075 0.000 2.392 29 N HA 0.632 5.373 4.740 0.001 0.000 0.283 29 N C -1.083 174.373 175.510 -0.089 0.000 1.003 29 N CA -0.446 52.529 53.050 -0.125 0.000 0.892 29 N CB 2.315 40.762 38.487 -0.066 0.000 1.193 29 N HN 0.443 nan 8.380 nan 0.000 0.487 30 V N 3.366 123.197 119.914 -0.139 0.000 2.357 30 V HA 0.417 4.537 4.120 0.001 0.000 0.284 30 V C -0.708 175.386 176.094 -0.000 0.000 1.018 30 V CA -0.703 61.584 62.300 -0.021 0.000 0.841 30 V CB 0.792 32.616 31.823 0.002 0.000 0.991 30 V HN 0.444 nan 8.190 nan 0.000 0.437 31 L N 6.038 127.281 121.223 0.033 0.000 2.307 31 L HA 0.661 5.001 4.340 0.001 0.000 0.284 31 L C -0.161 176.740 176.870 0.052 0.000 1.023 31 L CA -0.219 54.635 54.840 0.024 0.000 0.810 31 L CB 1.845 43.906 42.059 0.004 0.000 1.231 31 L HN 0.368 nan 8.230 nan 0.000 0.423 32 V N 1.981 121.927 119.914 0.053 0.000 2.487 32 V HA 0.497 4.617 4.120 0.001 0.000 0.298 32 V C 0.706 176.815 176.094 0.025 0.000 1.028 32 V CA -0.163 62.176 62.300 0.064 0.000 0.860 32 V CB 1.292 33.186 31.823 0.118 0.000 0.991 32 V HN 0.920 nan 8.190 nan 0.000 0.427 33 N N 3.782 122.486 118.700 0.007 0.000 2.735 33 N HA -0.260 4.480 4.740 0.001 0.000 0.248 33 N C 0.603 176.110 175.510 -0.005 0.000 1.083 33 N CA 1.015 54.063 53.050 -0.003 0.000 0.703 33 N CB -2.094 36.393 38.487 0.001 0.000 1.005 33 N HN 1.041 nan 8.380 nan 0.000 0.550 34 N N -4.453 114.242 118.700 -0.007 0.000 2.800 34 N HA -0.144 4.597 4.740 0.001 0.000 0.250 34 N C -0.027 175.478 175.510 -0.008 0.000 1.078 34 N CA 1.956 55.000 53.050 -0.010 0.000 0.804 34 N CB -1.743 36.736 38.487 -0.013 0.000 1.135 34 N HN 2.013 nan 8.380 nan 0.000 0.565 35 E N -0.022 120.175 120.200 -0.004 0.000 2.222 35 E HA 0.539 4.890 4.350 0.001 0.000 0.267 35 E C -0.257 176.337 176.600 -0.010 0.000 0.884 35 E CA -0.485 55.910 56.400 -0.008 0.000 0.764 35 E CB 0.930 30.626 29.700 -0.007 0.000 1.169 35 E HN 0.123 nan 8.360 nan 0.000 0.413 36 T N 1.724 116.266 114.554 -0.021 0.000 2.793 36 T HA 0.410 4.761 4.350 0.001 0.000 0.289 36 T C 1.169 175.846 174.700 -0.039 0.000 0.956 36 T CA 0.610 62.688 62.100 -0.037 0.000 1.177 36 T CB 0.729 69.567 68.868 -0.051 0.000 0.897 36 T HN 0.826 nan 8.240 nan 0.000 0.533 37 A N 2.925 125.722 122.820 -0.039 0.000 2.140 37 A HA 0.716 5.037 4.320 0.001 0.000 0.209 37 A C 1.031 178.568 177.584 -0.077 0.000 1.181 37 A CA 0.357 52.372 52.037 -0.037 0.000 0.824 37 A CB 0.400 19.400 19.000 0.000 0.000 0.879 37 A HN 0.936 nan 8.150 nan 0.000 0.480 38 A N -1.279 121.453 122.820 -0.148 0.000 2.574 38 A HA 0.672 4.993 4.320 0.001 0.000 0.297 38 A C -0.789 176.494 177.584 -0.500 0.000 1.062 38 A CA -0.251 51.617 52.037 -0.282 0.000 0.686 38 A CB 0.952 19.782 19.000 -0.283 0.000 1.285 38 A HN 0.219 nan 8.150 nan 0.000 0.403 39 T N 1.132 115.346 114.554 -0.567 0.000 2.993 39 T HA 0.689 5.040 4.350 0.001 0.000 0.312 39 T C -1.374 173.081 174.700 -0.407 0.000 1.115 39 T CA -0.185 61.605 62.100 -0.517 0.000 1.027 39 T CB 0.723 69.472 68.868 -0.199 0.000 1.116 39 T HN 0.450 nan 8.240 nan 0.000 0.464 40 F N 0.687 120.641 119.950 0.006 0.000 2.551 40 F HA 0.792 5.320 4.527 0.001 0.000 0.316 40 F C 0.377 176.178 175.800 0.003 0.000 1.089 40 F CA -1.059 56.940 58.000 -0.003 0.000 0.915 40 F CB 2.191 41.183 39.000 -0.013 0.000 1.186 40 F HN 0.424 nan 8.300 nan 0.000 0.456 41 S N 0.368 116.179 115.700 0.185 0.000 2.548 41 S HA 0.948 5.418 4.470 0.001 0.000 0.286 41 S C -0.375 174.274 174.600 0.083 0.000 1.098 41 S CA -0.802 57.463 58.200 0.107 0.000 0.930 41 S CB 2.217 65.457 63.200 0.065 0.000 1.070 41 S HN 1.167 nan 8.310 nan 0.000 0.480 42 G N 1.221 110.059 108.800 0.064 0.000 2.355 42 G HA2 0.460 4.421 3.960 0.001 0.000 0.296 42 G HA3 0.460 4.421 3.960 0.001 0.000 0.296 42 G C -2.465 172.459 174.900 0.041 0.000 1.507 42 G CA -0.511 44.616 45.100 0.045 0.000 0.823 42 G HN 0.487 nan 8.290 nan 0.000 0.569 43 Q N 0.018 119.838 119.800 0.032 0.000 2.337 43 Q HA 0.759 5.099 4.340 0.001 0.000 0.270 43 Q C -1.171 174.847 176.000 0.030 0.000 1.043 43 Q CA -0.666 55.156 55.803 0.031 0.000 0.794 43 Q CB 1.980 30.732 28.738 0.024 0.000 1.281 43 Q HN 1.146 nan 8.270 nan 0.000 0.446 44 S N 1.281 117.002 115.700 0.034 0.000 2.558 44 S HA 0.432 4.903 4.470 0.001 0.000 0.277 44 S C -0.463 174.159 174.600 0.036 0.000 1.143 44 S CA 0.077 58.298 58.200 0.035 0.000 0.865 44 S CB 1.067 64.294 63.200 0.045 0.000 1.102 44 S HN 0.651 nan 8.310 nan 0.000 0.454 45 T N 0.545 115.116 114.554 0.029 0.000 3.182 45 T HA 0.386 4.737 4.350 0.001 0.000 0.277 45 T C 0.081 174.796 174.700 0.026 0.000 1.013 45 T CA -0.403 61.712 62.100 0.025 0.000 0.900 45 T CB -0.327 68.551 68.868 0.016 0.000 1.098 45 T HN 0.443 nan 8.240 nan 0.000 0.543 46 N N 2.186 120.907 118.700 0.034 0.000 2.351 46 N HA 0.206 4.947 4.740 0.001 0.000 0.254 46 N C 0.027 175.568 175.510 0.053 0.000 1.241 46 N CA -0.193 52.877 53.050 0.033 0.000 0.883 46 N CB 0.407 38.910 38.487 0.028 0.000 1.202 46 N HN 0.298 nan 8.380 nan 0.000 0.512 47 N N 0.521 119.266 118.700 0.075 0.000 2.747 47 N HA -0.197 4.544 4.740 0.001 0.000 0.249 47 N C -0.375 175.269 175.510 0.224 0.000 1.107 47 N CA 0.665 53.798 53.050 0.140 0.000 0.707 47 N CB -1.041 37.478 38.487 0.054 0.000 1.054 47 N HN 0.448 nan 8.380 nan 0.000 0.555 48 A N -0.634 122.268 122.820 0.137 0.000 2.483 48 A HA 0.362 4.682 4.320 0.001 0.000 0.238 48 A C 0.626 178.249 177.584 0.065 0.000 1.070 48 A CA 0.074 52.167 52.037 0.092 0.000 0.770 48 A CB 0.585 19.609 19.000 0.040 0.000 1.008 48 A HN 0.279 nan 8.150 nan 0.000 0.497 49 V N 4.502 124.392 119.914 -0.040 0.000 2.356 49 V HA 0.056 4.177 4.120 0.001 0.000 0.258 49 V C 1.303 177.249 176.094 -0.247 0.000 1.065 49 V CA 0.575 62.706 62.300 -0.282 0.000 0.935 49 V CB -0.108 31.532 31.823 -0.306 0.000 1.061 49 V HN 0.786 nan 8.190 nan 0.000 0.484 50 I N 1.710 122.133 120.570 -0.245 0.000 3.564 50 I HA 0.518 4.688 4.170 0.001 0.000 0.294 50 I C 0.840 176.759 176.117 -0.329 0.000 1.289 50 I CA 0.468 61.666 61.300 -0.171 0.000 1.325 50 I CB -0.005 37.971 38.000 -0.039 0.000 1.039 50 I HN 0.581 nan 8.210 nan 0.000 0.474 51 G N 0.070 108.458 108.800 -0.687 0.000 2.498 51 G HA2 0.425 4.386 3.960 0.001 0.000 0.301 51 G HA3 0.425 4.386 3.960 0.001 0.000 0.301 51 G C -1.277 172.857 174.900 -1.277 0.000 1.577 51 G CA -0.238 44.107 45.100 -1.259 0.000 0.868 51 G HN 0.024 nan 8.290 nan 0.000 0.599 52 T N 0.664 114.763 114.554 -0.759 0.000 3.293 52 T HA 0.665 5.016 4.350 0.001 0.000 0.320 52 T C -0.814 173.795 174.700 -0.152 0.000 0.995 52 T CA -0.309 61.548 62.100 -0.405 0.000 1.041 52 T CB 1.216 69.913 68.868 -0.285 0.000 1.058 52 T HN 0.668 nan 8.240 nan 0.000 0.453 53 Q N 1.979 121.777 119.800 -0.003 0.000 2.495 53 Q HA 0.721 5.061 4.340 0.001 0.000 0.287 53 Q C -1.361 174.608 176.000 -0.051 0.000 1.078 53 Q CA -1.145 54.672 55.803 0.023 0.000 0.793 53 Q CB 2.971 31.785 28.738 0.127 0.000 1.459 53 Q HN 0.478 nan 8.270 nan 0.000 0.422 54 V N 2.316 122.165 119.914 -0.108 0.000 2.398 54 V HA 0.521 4.642 4.120 0.001 0.000 0.286 54 V C -0.571 175.331 176.094 -0.320 0.000 1.026 54 V CA -0.386 61.787 62.300 -0.211 0.000 0.868 54 V CB 1.115 32.859 31.823 -0.130 0.000 0.982 54 V HN 0.513 nan 8.190 nan 0.000 0.443 55 L N 3.735 124.558 121.223 -0.666 0.000 2.309 55 L HA 0.633 4.973 4.340 0.001 0.000 0.261 55 L C -0.248 176.244 176.870 -0.629 0.000 1.021 55 L CA -0.737 53.722 54.840 -0.636 0.000 0.823 55 L CB 2.234 43.873 42.059 -0.701 0.000 1.366 55 L HN 0.522 nan 8.230 nan 0.000 0.423 56 N N -0.128 118.439 118.700 -0.221 0.000 2.421 56 N HA 0.100 4.841 4.740 0.001 0.000 0.285 56 N C 0.673 176.292 175.510 0.182 0.000 1.027 56 N CA -0.089 52.948 53.050 -0.020 0.000 0.918 56 N CB 1.987 40.463 38.487 -0.018 0.000 1.152 56 N HN 0.698 nan 8.380 nan 0.000 0.485 57 S N 1.946 117.814 115.700 0.280 0.000 2.547 57 S HA 0.076 4.546 4.470 0.001 0.000 0.235 57 S C 1.170 175.804 174.600 0.056 0.000 0.980 57 S CA 0.476 58.783 58.200 0.178 0.000 0.941 57 S CB -0.790 62.373 63.200 -0.062 0.000 0.763 57 S HN 1.020 nan 8.310 nan 0.000 0.532 58 G N 1.274 110.100 108.800 0.045 0.000 2.752 58 G HA2 -0.287 3.673 3.960 0.001 0.000 0.234 58 G HA3 -0.287 3.673 3.960 0.001 0.000 0.234 58 G C 0.712 175.610 174.900 -0.004 0.000 1.367 58 G CA 0.465 45.575 45.100 0.016 0.000 0.879 58 G HN 1.214 nan 8.290 nan 0.000 0.563 59 S N -1.032 114.665 115.700 -0.006 0.000 2.399 59 S HA -0.099 4.372 4.470 0.001 0.000 0.231 59 S C 2.539 177.128 174.600 -0.018 0.000 1.022 59 S CA 2.401 60.595 58.200 -0.011 0.000 0.983 59 S CB -0.493 62.702 63.200 -0.008 0.000 0.803 59 S HN 2.252 nan 8.310 nan 0.000 0.480 60 S N 0.417 116.104 115.700 -0.021 0.000 2.478 60 S HA 0.402 4.873 4.470 0.001 0.000 0.222 60 S C 1.835 176.407 174.600 -0.047 0.000 1.008 60 S CA 0.652 58.835 58.200 -0.028 0.000 0.928 60 S CB -0.799 62.386 63.200 -0.025 0.000 0.781 60 S HN 1.506 nan 8.310 nan 0.000 0.518 61 G N 1.532 110.295 108.800 -0.062 0.000 2.189 61 G HA2 -0.344 3.617 3.960 0.001 0.000 0.267 61 G HA3 -0.344 3.617 3.960 0.001 0.000 0.267 61 G C 0.010 174.827 174.900 -0.139 0.000 0.975 61 G CA 0.551 45.581 45.100 -0.117 0.000 0.644 61 G HN 0.757 nan 8.290 nan 0.000 0.537 62 K N 0.588 120.937 120.400 -0.086 0.000 2.349 62 K HA 0.493 4.813 4.320 0.001 0.000 0.289 62 K C -0.298 176.253 176.600 -0.082 0.000 1.064 62 K CA -0.322 55.918 56.287 -0.077 0.000 0.947 62 K CB 0.610 33.081 32.500 -0.049 0.000 1.007 62 K HN 0.050 nan 8.250 nan 0.000 0.478 63 V N 4.812 124.668 119.914 -0.097 0.000 2.540 63 V HA 0.288 4.408 4.120 0.001 0.000 0.302 63 V C -0.697 175.402 176.094 0.009 0.000 1.035 63 V CA -0.791 61.465 62.300 -0.074 0.000 0.873 63 V CB 1.620 33.267 31.823 -0.293 0.000 0.992 63 V HN 0.830 nan 8.190 nan 0.000 0.428 64 Q N 2.969 122.783 119.800 0.025 0.000 2.347 64 Q HA 0.745 5.086 4.340 0.001 0.000 0.271 64 Q C -2.007 174.030 176.000 0.062 0.000 1.064 64 Q CA -0.490 55.316 55.803 0.005 0.000 0.800 64 Q CB 2.568 31.284 28.738 -0.036 0.000 1.304 64 Q HN 0.560 nan 8.270 nan 0.000 0.438 65 V N 3.638 123.602 119.914 0.083 0.000 2.459 65 V HA 0.443 4.563 4.120 0.001 0.000 0.295 65 V C -0.669 175.466 176.094 0.068 0.000 1.029 65 V CA -0.525 61.846 62.300 0.118 0.000 0.874 65 V CB 1.741 33.700 31.823 0.226 0.000 0.985 65 V HN 0.818 nan 8.190 nan 0.000 0.438 66 Q N 2.813 122.645 119.800 0.053 0.000 2.375 66 Q HA 0.780 5.120 4.340 0.001 0.000 0.271 66 Q C -1.626 174.403 176.000 0.049 0.000 1.074 66 Q CA -0.734 55.091 55.803 0.038 0.000 0.808 66 Q CB 3.125 31.871 28.738 0.013 0.000 1.327 66 Q HN 0.536 nan 8.270 nan 0.000 0.441 67 V N 1.493 121.439 119.914 0.054 0.000 2.638 67 V HA 0.672 4.792 4.120 0.001 0.000 0.306 67 V C -0.719 175.399 176.094 0.039 0.000 1.052 67 V CA -0.541 61.795 62.300 0.059 0.000 0.885 67 V CB 1.860 33.731 31.823 0.081 0.000 0.999 67 V HN 0.931 nan 8.190 nan 0.000 0.424 68 S N 3.063 118.782 115.700 0.032 0.000 2.588 68 S HA 0.857 5.327 4.470 0.001 0.000 0.275 68 S C -1.281 173.332 174.600 0.021 0.000 1.130 68 S CA -0.846 57.367 58.200 0.021 0.000 0.855 68 S CB 2.177 65.385 63.200 0.014 0.000 1.116 68 S HN 0.430 nan 8.310 nan 0.000 0.472 69 V N 2.142 122.064 119.914 0.014 0.000 2.376 69 V HA 0.473 4.593 4.120 0.001 0.000 0.287 69 V C -0.134 175.965 176.094 0.009 0.000 1.015 69 V CA -0.710 61.598 62.300 0.013 0.000 0.834 69 V CB 0.261 32.088 31.823 0.008 0.000 1.001 69 V HN 1.111 nan 8.190 nan 0.000 0.428 70 N N 4.227 122.933 118.700 0.011 0.000 2.727 70 N HA -0.237 4.504 4.740 0.001 0.000 0.249 70 N C 1.144 176.658 175.510 0.006 0.000 1.048 70 N CA 0.849 53.904 53.050 0.008 0.000 0.714 70 N CB -0.765 37.727 38.487 0.007 0.000 0.959 70 N HN 1.345 nan 8.380 nan 0.000 0.544 71 G N -2.563 106.241 108.800 0.006 0.000 2.241 71 G HA2 -0.327 3.634 3.960 0.001 0.000 0.244 71 G HA3 -0.327 3.634 3.960 0.001 0.000 0.244 71 G C 0.262 175.164 174.900 0.004 0.000 0.998 71 G CA 0.542 45.645 45.100 0.004 0.000 0.621 71 G HN 0.836 nan 8.290 nan 0.000 0.519 72 R N 0.907 121.409 120.500 0.005 0.000 2.216 72 R HA 0.716 5.056 4.340 0.001 0.000 0.332 72 R C -2.345 173.958 176.300 0.006 0.000 1.056 72 R CA -0.930 55.172 56.100 0.004 0.000 0.901 72 R CB -0.273 30.028 30.300 0.002 0.000 1.039 72 R HN 0.322 nan 8.270 nan 0.000 0.456 73 P HA 0.150 nan 4.420 nan 0.000 0.268 73 P C -0.554 176.755 177.300 0.014 0.000 1.204 73 P CA 0.028 63.136 63.100 0.013 0.000 0.768 73 P CB 1.270 32.978 31.700 0.013 0.000 0.842 74 S N 1.235 116.946 115.700 0.019 0.000 2.672 74 S HA 0.224 4.694 4.470 0.001 0.000 0.276 74 S C -0.197 174.427 174.600 0.040 0.000 1.207 74 S CA -0.413 57.794 58.200 0.012 0.000 1.002 74 S CB 0.410 63.615 63.200 0.009 0.000 0.998 74 S HN 0.456 nan 8.310 nan 0.000 0.542 75 D N 1.094 121.523 120.400 0.047 0.000 2.308 75 D HA 0.349 4.990 4.640 0.001 0.000 0.251 75 D C -0.756 175.688 176.300 0.240 0.000 1.127 75 D CA -0.081 54.002 54.000 0.138 0.000 0.876 75 D CB 0.319 41.233 40.800 0.192 0.000 1.176 75 D HN 0.268 nan 8.370 nan 0.000 0.446 76 L N 3.172 124.509 121.223 0.191 0.000 2.344 76 L HA 0.672 5.012 4.340 0.001 0.000 0.272 76 L C -0.305 176.653 176.870 0.147 0.000 1.035 76 L CA -1.213 53.741 54.840 0.190 0.000 0.807 76 L CB 1.768 43.892 42.059 0.109 0.000 1.237 76 L HN 0.193 nan 8.230 nan 0.000 0.442 77 V N 1.278 121.270 119.914 0.130 0.000 2.925 77 V HA 0.843 4.963 4.120 0.001 0.000 0.311 77 V C -0.733 175.415 176.094 0.089 0.000 1.104 77 V CA 0.028 62.339 62.300 0.019 0.000 0.954 77 V CB 2.351 34.082 31.823 -0.154 0.000 1.022 77 V HN 1.000 nan 8.190 nan 0.000 0.427 78 S N 4.045 119.797 115.700 0.087 0.000 2.611 78 S HA 1.017 5.487 4.470 0.001 0.000 0.268 78 S C -0.748 173.967 174.600 0.192 0.000 1.156 78 S CA -0.168 58.151 58.200 0.198 0.000 0.817 78 S CB 1.597 64.955 63.200 0.264 0.000 1.122 78 S HN 2.404 nan 8.310 nan 0.000 0.466 79 A N 0.345 123.340 122.820 0.292 0.000 2.566 79 A HA 0.791 5.111 4.320 0.001 0.000 0.290 79 A C -1.795 175.939 177.584 0.250 0.000 1.071 79 A CA -0.646 51.532 52.037 0.235 0.000 0.658 79 A CB 1.358 20.427 19.000 0.113 0.000 1.285 79 A HN 1.037 nan 8.150 nan 0.000 0.427 80 Q N 0.256 120.169 119.800 0.189 0.000 2.375 80 Q HA 0.703 5.043 4.340 0.001 0.000 0.271 80 Q C -2.037 174.001 176.000 0.063 0.000 1.074 80 Q CA -0.675 55.192 55.803 0.106 0.000 0.808 80 Q CB 2.319 31.158 28.738 0.168 0.000 1.327 80 Q HN 1.327 nan 8.270 nan 0.000 0.441 81 V N 5.274 125.209 119.914 0.036 0.000 2.789 81 V HA 0.632 4.753 4.120 0.001 0.000 0.311 81 V C -1.438 174.668 176.094 0.020 0.000 1.073 81 V CA -0.623 61.696 62.300 0.031 0.000 0.921 81 V CB 1.980 33.815 31.823 0.020 0.000 1.009 81 V HN 0.821 nan 8.190 nan 0.000 0.426 82 I N 6.693 127.259 120.570 -0.007 0.000 2.465 82 I HA 0.476 4.646 4.170 0.001 0.000 0.291 82 I C -0.715 175.397 176.117 -0.009 0.000 1.014 82 I CA -0.587 60.681 61.300 -0.052 0.000 1.093 82 I CB 1.868 39.821 38.000 -0.078 0.000 1.267 82 I HN 0.361 nan 8.210 nan 0.000 0.431 83 L N 4.463 125.689 121.223 0.005 0.000 2.325 83 L HA 0.345 4.686 4.340 0.001 0.000 0.278 83 L C 1.126 177.989 176.870 -0.011 0.000 1.023 83 L CA -0.534 54.318 54.840 0.021 0.000 0.811 83 L CB 1.606 43.713 42.059 0.080 0.000 1.249 83 L HN 0.743 nan 8.230 nan 0.000 0.431 84 T N 2.085 116.636 114.554 -0.006 0.000 3.799 84 T HA -0.276 4.074 4.350 0.001 0.000 0.358 84 T C 0.966 175.654 174.700 -0.018 0.000 0.759 84 T CA 1.291 63.385 62.100 -0.010 0.000 1.869 84 T CB -1.232 67.631 68.868 -0.007 0.000 1.837 84 T HN 0.891 nan 8.240 nan 0.000 0.762 85 N N -0.612 118.074 118.700 -0.022 0.000 2.714 85 N HA -0.216 4.525 4.740 0.001 0.000 0.250 85 N C 0.288 175.776 175.510 -0.037 0.000 1.117 85 N CA 2.288 55.324 53.050 -0.023 0.000 0.719 85 N CB -0.707 37.774 38.487 -0.009 0.000 1.081 85 N HN 0.931 nan 8.380 nan 0.000 0.557 86 E N -1.398 118.763 120.200 -0.065 0.000 2.661 86 E HA 0.249 4.599 4.350 0.001 0.000 0.202 86 E C -0.584 175.910 176.600 -0.175 0.000 0.911 86 E CA -0.128 56.221 56.400 -0.084 0.000 1.581 86 E CB -0.024 29.645 29.700 -0.053 0.000 1.667 86 E HN 0.223 nan 8.360 nan 0.000 0.911 87 L N 2.542 123.647 121.223 -0.196 0.000 2.264 87 L HA 0.549 4.890 4.340 0.001 0.000 0.289 87 L C -1.435 175.131 176.870 -0.507 0.000 1.044 87 L CA -0.230 54.408 54.840 -0.337 0.000 0.807 87 L CB 0.883 42.821 42.059 -0.202 0.000 1.192 87 L HN 0.041 nan 8.230 nan 0.000 0.425 88 N N 4.839 122.987 118.700 -0.920 0.000 2.399 88 N HA 0.624 5.365 4.740 0.001 0.000 0.295 88 N C -1.596 173.183 175.510 -1.220 0.000 1.048 88 N CA -0.039 52.301 53.050 -1.182 0.000 0.886 88 N CB 1.215 38.338 38.487 -2.274 0.000 1.185 88 N HN 0.345 nan 8.380 nan 0.000 0.487 89 F N 0.708 120.334 119.950 -0.539 0.000 2.536 89 F HA 0.642 5.169 4.527 0.001 0.000 0.322 89 F C -0.103 175.534 175.800 -0.273 0.000 1.144 89 F CA -1.037 56.784 58.000 -0.298 0.000 0.924 89 F CB 1.651 40.550 39.000 -0.168 0.000 1.181 89 F HN 0.397 nan 8.300 nan 0.000 0.438 90 A N 5.242 128.001 122.820 -0.101 0.000 2.288 90 A HA 0.881 5.202 4.320 0.001 0.000 0.320 90 A C -1.096 176.337 177.584 -0.253 0.000 1.217 90 A CA -0.547 51.187 52.037 -0.505 0.000 0.840 90 A CB 0.580 18.867 19.000 -1.187 0.000 1.179 90 A HN 0.791 nan 8.150 nan 0.000 0.504 91 L N 2.805 123.984 121.223 -0.073 0.000 2.346 91 L HA 0.725 5.066 4.340 0.001 0.000 0.276 91 L C -0.849 176.168 176.870 0.244 0.000 1.006 91 L CA -0.933 53.971 54.840 0.107 0.000 0.817 91 L CB 1.980 44.091 42.059 0.086 0.000 1.272 91 L HN 0.397 nan 8.230 nan 0.000 0.421 92 V N 1.147 121.209 119.914 0.246 0.000 2.709 92 V HA 0.809 4.930 4.120 0.001 0.000 0.308 92 V C 0.179 176.403 176.094 0.217 0.000 1.062 92 V CA -0.472 61.990 62.300 0.269 0.000 0.901 92 V CB 1.929 33.936 31.823 0.307 0.000 1.003 92 V HN 0.887 nan 8.190 nan 0.000 0.425 93 G N 2.003 110.928 108.800 0.209 0.000 2.537 93 G HA2 0.839 4.799 3.960 0.001 0.000 0.308 93 G HA3 0.839 4.799 3.960 0.001 0.000 0.308 93 G C -0.758 174.313 174.900 0.286 0.000 1.237 93 G CA -0.372 44.866 45.100 0.231 0.000 0.968 93 G HN 1.077 nan 8.290 nan 0.000 0.481 94 S N -0.706 115.148 115.700 0.257 0.000 2.537 94 S HA 0.645 5.116 4.470 0.001 0.000 0.270 94 S C -1.515 173.030 174.600 -0.091 0.000 1.142 94 S CA -0.889 57.412 58.200 0.169 0.000 0.870 94 S CB 2.484 65.751 63.200 0.112 0.000 1.112 94 S HN 0.696 nan 8.310 nan 0.000 0.466 95 E N 0.895 120.892 120.200 -0.339 0.000 2.191 95 E HA 0.484 4.834 4.350 0.001 0.000 0.263 95 E C -0.564 175.886 176.600 -0.250 0.000 0.881 95 E CA -0.577 55.483 56.400 -0.567 0.000 0.757 95 E CB 1.374 30.263 29.700 -1.352 0.000 1.147 95 E HN 0.699 nan 8.360 nan 0.000 0.414 96 D N 2.410 122.711 120.400 -0.164 0.000 2.398 96 D HA 0.238 4.879 4.640 0.001 0.000 0.210 96 D C 0.707 176.962 176.300 -0.076 0.000 1.094 96 D CA 0.173 54.122 54.000 -0.085 0.000 0.839 96 D CB 0.529 41.301 40.800 -0.045 0.000 0.963 96 D HN 0.394 nan 8.370 nan 0.000 0.506 97 G N -0.270 108.466 108.800 -0.105 0.000 3.253 97 G HA2 0.381 4.342 3.960 0.001 0.000 0.175 97 G HA3 0.381 4.342 3.960 0.001 0.000 0.175 97 G C 0.513 175.371 174.900 -0.070 0.000 1.098 97 G CA 0.157 45.215 45.100 -0.071 0.000 0.790 97 G HN 0.142 nan 8.290 nan 0.000 0.648 98 T N -1.993 112.531 114.554 -0.049 0.000 2.975 98 T HA 0.112 4.463 4.350 0.001 0.000 0.257 98 T C 1.266 175.954 174.700 -0.020 0.000 1.003 98 T CA 1.218 63.301 62.100 -0.028 0.000 0.932 98 T CB 0.366 69.226 68.868 -0.012 0.000 1.087 98 T HN 0.391 nan 8.240 nan 0.000 0.512 99 D N 1.825 122.207 120.400 -0.029 0.000 2.347 99 D HA -0.054 4.587 4.640 0.001 0.000 0.215 99 D C 0.313 176.617 176.300 0.007 0.000 0.976 99 D CA 0.079 54.073 54.000 -0.009 0.000 0.884 99 D CB -0.845 39.949 40.800 -0.011 0.000 0.915 99 D HN 0.272 nan 8.370 nan 0.000 0.526 100 N N 1.452 120.136 118.700 -0.027 0.000 2.727 100 N HA -0.164 4.577 4.740 0.001 0.000 0.249 100 N C -0.153 175.444 175.510 0.146 0.000 1.048 100 N CA 1.199 54.274 53.050 0.041 0.000 0.714 100 N CB -1.439 37.171 38.487 0.205 0.000 0.959 100 N HN 0.616 nan 8.380 nan 0.000 0.544 101 D N -1.609 118.812 120.400 0.035 0.000 2.348 101 D HA -0.079 4.562 4.640 0.001 0.000 0.211 101 D C 0.647 177.046 176.300 0.165 0.000 0.998 101 D CA -0.005 54.050 54.000 0.091 0.000 0.873 101 D CB -0.378 40.443 40.800 0.035 0.000 0.925 101 D HN 0.489 nan 8.370 nan 0.000 0.524 102 Y N 0.630 120.943 120.300 0.022 0.000 3.875 102 Y HA -0.298 4.253 4.550 0.001 0.000 0.216 102 Y C 0.648 176.571 175.900 0.038 0.000 1.148 102 Y CA 0.881 58.999 58.100 0.031 0.000 1.629 102 Y CB -2.264 36.214 38.460 0.030 0.000 1.506 102 Y HN 0.360 nan 8.280 nan 0.000 0.629 103 N N -1.991 116.757 118.700 0.080 0.000 2.200 103 N HA 0.049 4.790 4.740 0.001 0.000 0.224 103 N C 0.659 176.206 175.510 0.061 0.000 1.179 103 N CA 0.520 53.616 53.050 0.077 0.000 0.877 103 N CB 0.153 38.669 38.487 0.048 0.000 1.072 103 N HN 0.208 nan 8.380 nan 0.000 0.519 104 D N 1.232 121.649 120.400 0.028 0.000 2.123 104 D HA -0.045 4.596 4.640 0.001 0.000 0.196 104 D C 0.190 176.531 176.300 0.068 0.000 0.992 104 D CA 1.382 55.397 54.000 0.025 0.000 0.833 104 D CB 0.109 40.898 40.800 -0.019 0.000 0.954 104 D HN 0.513 nan 8.370 nan 0.000 0.455 105 A N 0.307 123.183 122.820 0.094 0.000 2.375 105 A HA 0.537 4.858 4.320 0.001 0.000 0.295 105 A C -0.926 176.765 177.584 0.178 0.000 1.066 105 A CA -0.563 51.557 52.037 0.139 0.000 0.722 105 A CB 1.912 20.990 19.000 0.129 0.000 1.206 105 A HN -0.081 nan 8.150 nan 0.000 0.435 106 V N 2.793 122.852 119.914 0.240 0.000 2.495 106 V HA 0.596 4.717 4.120 0.001 0.000 0.298 106 V C -0.453 175.855 176.094 0.356 0.000 1.031 106 V CA -0.501 61.962 62.300 0.272 0.000 0.871 106 V CB 1.695 33.661 31.823 0.238 0.000 0.988 106 V HN 0.692 nan 8.190 nan 0.000 0.432 107 V N 5.252 125.346 119.914 0.299 0.000 2.588 107 V HA 0.583 4.703 4.120 0.001 0.000 0.304 107 V C -0.505 175.757 176.094 0.279 0.000 1.042 107 V CA -0.607 61.867 62.300 0.290 0.000 0.877 107 V CB 2.161 34.149 31.823 0.274 0.000 0.996 107 V HN 0.586 nan 8.190 nan 0.000 0.425 108 V N 6.045 126.131 119.914 0.287 0.000 2.487 108 V HA 0.553 4.673 4.120 0.001 0.000 0.298 108 V C -0.398 175.841 176.094 0.241 0.000 1.028 108 V CA -0.415 62.044 62.300 0.266 0.000 0.860 108 V CB 1.947 33.972 31.823 0.337 0.000 0.991 108 V HN 0.698 nan 8.190 nan 0.000 0.427 109 I N 6.116 126.803 120.570 0.195 0.000 2.404 109 I HA 0.531 4.702 4.170 0.001 0.000 0.293 109 I C -0.540 175.714 176.117 0.229 0.000 0.992 109 I CA -0.354 61.089 61.300 0.238 0.000 1.149 109 I CB 1.811 39.884 38.000 0.123 0.000 1.315 109 I HN 0.792 nan 8.210 nan 0.000 0.446 110 N N 6.301 125.157 118.700 0.262 0.000 2.242 110 N HA 0.548 5.289 4.740 0.001 0.000 0.292 110 N C -1.732 173.930 175.510 0.252 0.000 1.125 110 N CA -0.702 52.359 53.050 0.019 0.000 0.783 110 N CB 2.456 40.821 38.487 -0.203 0.000 1.558 110 N HN 0.735 nan 8.380 nan 0.000 0.472 111 W N -0.400 120.790 121.300 -0.185 0.000 3.059 111 W HA 0.637 5.298 4.660 0.001 0.000 0.329 111 W C -3.181 173.252 176.519 -0.144 0.000 1.246 111 W CA -1.446 55.845 57.345 -0.090 0.000 1.190 111 W CB 0.443 29.904 29.460 0.003 0.000 1.423 111 W HN 0.317 nan 8.180 nan 0.000 0.571 112 P HA 0.328 nan 4.420 nan 0.000 0.276 112 P C -0.612 176.750 177.300 0.103 0.000 1.261 112 P CA -0.006 63.220 63.100 0.211 0.000 0.800 112 P CB 1.854 33.640 31.700 0.142 0.000 1.066 113 L N -0.599 120.690 121.223 0.110 0.000 2.491 113 L HA 0.743 5.084 4.340 0.001 0.000 0.264 113 L C 1.071 177.963 176.870 0.037 0.000 1.053 113 L CA -0.485 54.391 54.840 0.058 0.000 0.858 113 L CB 0.522 42.614 42.059 0.056 0.000 1.519 113 L HN 0.743 nan 8.230 nan 0.000 0.508 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 114 G CA 0.000 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925