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 1ovs_1_C 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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 2.547 117.079 114.554 -0.037 0.000 2.946 2 T HA 0.425 4.776 4.350 0.001 0.000 0.311 2 T C -0.124 174.531 174.700 -0.076 0.000 1.063 2 T CA 0.417 62.485 62.100 -0.053 0.000 1.139 2 T CB 0.118 68.948 68.868 -0.064 0.000 0.994 2 T HN 0.527 nan 8.240 nan 0.000 0.547 3 Q N 0.271 120.019 119.800 -0.086 0.000 2.495 3 Q HA 0.526 4.867 4.340 0.001 0.000 0.287 3 Q C 0.907 176.805 176.000 -0.171 0.000 1.078 3 Q CA -0.373 55.362 55.803 -0.113 0.000 0.793 3 Q CB 1.997 30.712 28.738 -0.038 0.000 1.459 3 Q HN 0.959 nan 8.270 nan 0.000 0.422 4 G N -0.125 108.509 108.800 -0.276 0.000 2.162 4 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 4 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 4 G C -0.186 174.383 174.900 -0.553 0.000 0.976 4 G CA 0.398 45.322 45.100 -0.292 0.000 0.655 4 G HN 0.307 nan 8.290 nan 0.000 0.533 5 V N 0.656 120.119 119.914 -0.752 0.000 2.417 5 V HA 0.807 4.928 4.120 0.001 0.000 0.291 5 V C -0.359 175.262 176.094 -0.789 0.000 1.024 5 V CA -0.652 61.315 62.300 -0.555 0.000 0.861 5 V CB 1.237 32.898 31.823 -0.271 0.000 0.985 5 V HN 0.232 nan 8.190 nan 0.000 0.436 6 F N 1.205 121.140 119.950 -0.025 0.000 2.565 6 F HA 0.556 5.084 4.527 0.002 0.000 0.313 6 F C 0.402 176.143 175.800 -0.098 0.000 1.091 6 F CA -0.720 57.263 58.000 -0.027 0.000 0.915 6 F CB 2.255 41.254 39.000 -0.001 0.000 1.208 6 F HN 0.242 nan 8.300 nan 0.000 0.453 7 T N 4.560 119.180 114.554 0.109 0.000 2.801 7 T HA 0.580 4.930 4.350 0.001 0.000 0.306 7 T C -0.335 174.314 174.700 -0.084 0.000 1.020 7 T CA -0.364 61.728 62.100 -0.014 0.000 0.948 7 T CB 0.191 69.062 68.868 0.005 0.000 0.962 7 T HN 0.140 nan 8.240 nan 0.000 0.465 8 L N 4.845 125.886 121.223 -0.304 0.000 2.400 8 L HA 0.545 4.886 4.340 0.001 0.000 0.264 8 L C -2.087 174.578 176.870 -0.343 0.000 1.061 8 L CA -2.465 52.021 54.840 -0.591 0.000 0.799 8 L CB -0.045 41.328 42.059 -1.143 0.000 1.240 8 L HN 0.324 nan 8.230 nan 0.000 0.461 9 P HA 0.158 nan 4.420 nan 0.000 0.268 9 P C -0.935 176.271 177.300 -0.157 0.000 1.205 9 P CA -0.279 62.740 63.100 -0.136 0.000 0.771 9 P CB 0.508 32.173 31.700 -0.058 0.000 0.858 10 A N 3.184 125.950 122.820 -0.090 0.000 2.492 10 A HA 0.041 4.362 4.320 0.001 0.000 0.236 10 A C 0.698 178.248 177.584 -0.056 0.000 1.078 10 A CA -0.102 51.892 52.037 -0.072 0.000 0.773 10 A CB -0.687 18.288 19.000 -0.042 0.000 1.023 10 A HN 0.758 nan 8.150 nan 0.000 0.504 11 N N -0.081 118.596 118.700 -0.038 0.000 2.707 11 N HA -0.141 4.600 4.740 0.001 0.000 0.253 11 N C -0.517 174.988 175.510 -0.008 0.000 0.998 11 N CA 1.616 54.658 53.050 -0.014 0.000 0.751 11 N CB -1.275 37.208 38.487 -0.008 0.000 0.920 11 N HN 0.687 nan 8.380 nan 0.000 0.539 12 T N 0.038 114.581 114.554 -0.018 0.000 2.841 12 T HA 0.331 4.682 4.350 0.001 0.000 0.283 12 T C 0.450 175.202 174.700 0.087 0.000 1.000 12 T CA -0.612 61.487 62.100 -0.002 0.000 0.977 12 T CB 1.890 70.700 68.868 -0.096 0.000 0.979 12 T HN 0.051 nan 8.240 nan 0.000 0.446 13 R N 1.921 122.476 120.500 0.092 0.000 2.438 13 R HA 0.645 4.986 4.340 0.001 0.000 0.287 13 R C -0.429 175.997 176.300 0.210 0.000 1.077 13 R CA -0.674 55.483 56.100 0.094 0.000 1.034 13 R CB -0.665 29.657 30.300 0.035 0.000 0.993 13 R HN 0.663 nan 8.270 nan 0.000 0.459 14 F N -1.852 118.107 119.950 0.015 0.000 2.626 14 F HA 0.855 5.383 4.527 0.001 0.000 0.311 14 F C 0.203 176.053 175.800 0.082 0.000 1.088 14 F CA -1.453 56.595 58.000 0.079 0.000 0.949 14 F CB 1.293 40.316 39.000 0.039 0.000 1.322 14 F HN 0.717 nan 8.300 nan 0.000 0.461 15 G N 0.621 109.525 108.800 0.174 0.000 2.389 15 G HA2 0.589 4.549 3.960 0.001 0.000 0.328 15 G HA3 0.589 4.549 3.960 0.001 0.000 0.328 15 G C -1.906 173.116 174.900 0.204 0.000 1.133 15 G CA -1.081 44.053 45.100 0.057 0.000 0.891 15 G HN 1.106 nan 8.290 nan 0.000 0.485 16 V N 1.058 121.056 119.914 0.140 0.000 2.623 16 V HA 0.811 4.932 4.120 0.001 0.000 0.304 16 V C -0.662 175.530 176.094 0.162 0.000 1.054 16 V CA -0.352 62.107 62.300 0.266 0.000 0.882 16 V CB 2.164 34.214 31.823 0.379 0.000 1.002 16 V HN 0.852 nan 8.190 nan 0.000 0.424 17 T N 5.865 120.486 114.554 0.111 0.000 2.916 17 T HA 0.821 5.171 4.350 0.001 0.000 0.298 17 T C -0.592 174.016 174.700 -0.154 0.000 1.031 17 T CA -0.060 61.948 62.100 -0.153 0.000 0.993 17 T CB 1.641 70.401 68.868 -0.181 0.000 1.045 17 T HN 1.178 nan 8.240 nan 0.000 0.454 18 A N 2.765 125.351 122.820 -0.391 0.000 2.355 18 A HA 0.899 5.220 4.320 0.001 0.000 0.317 18 A C -1.313 176.032 177.584 -0.398 0.000 1.094 18 A CA -0.626 51.311 52.037 -0.167 0.000 0.764 18 A CB 0.579 19.621 19.000 0.070 0.000 1.230 18 A HN 0.662 nan 8.150 nan 0.000 0.448 19 F N 0.816 120.781 119.950 0.025 0.000 2.538 19 F HA 0.744 5.272 4.527 0.001 0.000 0.325 19 F C 0.583 176.400 175.800 0.028 0.000 1.066 19 F CA -0.550 57.457 58.000 0.012 0.000 0.946 19 F CB 2.358 41.367 39.000 0.016 0.000 1.199 19 F HN 0.700 nan 8.300 nan 0.000 0.473 20 A N 1.692 124.629 122.820 0.195 0.000 2.355 20 A HA 0.723 5.043 4.320 0.001 0.000 0.317 20 A C -0.814 176.831 177.584 0.101 0.000 1.094 20 A CA -0.658 51.453 52.037 0.123 0.000 0.764 20 A CB 0.850 19.895 19.000 0.076 0.000 1.230 20 A HN 0.790 nan 8.150 nan 0.000 0.448 21 N N 1.156 119.901 118.700 0.074 0.000 2.711 21 N HA 0.329 5.070 4.740 0.001 0.000 0.263 21 N C -1.311 174.217 175.510 0.029 0.000 1.667 21 N CA 0.050 53.129 53.050 0.048 0.000 0.785 21 N CB 1.407 39.920 38.487 0.042 0.000 1.231 21 N HN 0.612 nan 8.380 nan 0.000 0.503 22 S N -0.659 115.056 115.700 0.026 0.000 2.565 22 S HA 0.201 4.672 4.470 0.001 0.000 0.274 22 S C 0.779 175.387 174.600 0.014 0.000 1.144 22 S CA -0.351 57.857 58.200 0.014 0.000 0.849 22 S CB 0.854 64.060 63.200 0.010 0.000 1.103 22 S HN 0.248 nan 8.310 nan 0.000 0.455 23 S N 1.736 117.440 115.700 0.007 0.000 2.453 23 S HA 0.236 4.707 4.470 0.001 0.000 0.231 23 S C 1.015 175.621 174.600 0.009 0.000 1.005 23 S CA 0.470 58.674 58.200 0.008 0.000 0.949 23 S CB -0.610 62.593 63.200 0.004 0.000 0.774 23 S HN 1.121 nan 8.310 nan 0.000 0.510 24 G N 0.869 109.674 108.800 0.008 0.000 2.420 24 G HA2 0.472 4.433 3.960 0.001 0.000 0.284 24 G HA3 0.472 4.433 3.960 0.001 0.000 0.284 24 G C -0.620 174.291 174.900 0.017 0.000 1.177 24 G CA -0.560 44.546 45.100 0.010 0.000 0.841 24 G HN 0.194 nan 8.290 nan 0.000 0.527 25 T N 2.905 117.470 114.554 0.018 0.000 2.799 25 T HA 0.150 4.501 4.350 0.001 0.000 0.296 25 T C 0.217 174.935 174.700 0.031 0.000 0.947 25 T CA 0.097 62.212 62.100 0.025 0.000 1.141 25 T CB 0.632 69.513 68.868 0.023 0.000 0.891 25 T HN 0.368 nan 8.240 nan 0.000 0.533 26 Q N 2.607 122.432 119.800 0.042 0.000 2.243 26 Q HA 0.350 4.691 4.340 0.001 0.000 0.252 26 Q C -0.215 175.824 176.000 0.065 0.000 0.909 26 Q CA -0.137 55.698 55.803 0.054 0.000 0.922 26 Q CB 1.468 30.247 28.738 0.069 0.000 1.215 26 Q HN 0.524 nan 8.270 nan 0.000 0.427 27 T N 1.887 116.477 114.554 0.060 0.000 2.833 27 T HA 0.404 4.755 4.350 0.001 0.000 0.297 27 T C -0.291 174.448 174.700 0.064 0.000 1.015 27 T CA -0.429 61.706 62.100 0.058 0.000 0.963 27 T CB 0.899 69.788 68.868 0.035 0.000 0.955 27 T HN 0.205 nan 8.240 nan 0.000 0.449 28 V N 3.489 123.456 119.914 0.087 0.000 2.370 28 V HA 0.466 4.587 4.120 0.001 0.000 0.283 28 V C 0.313 176.397 176.094 -0.017 0.000 1.023 28 V CA -0.867 61.483 62.300 0.084 0.000 0.857 28 V CB 1.479 33.419 31.823 0.195 0.000 0.985 28 V HN 0.788 nan 8.190 nan 0.000 0.443 29 N N 3.723 122.412 118.700 -0.018 0.000 2.392 29 N HA 0.563 5.304 4.740 0.001 0.000 0.283 29 N C -0.922 174.563 175.510 -0.043 0.000 1.003 29 N CA -0.388 52.623 53.050 -0.065 0.000 0.892 29 N CB 1.975 40.442 38.487 -0.033 0.000 1.193 29 N HN 0.471 nan 8.380 nan 0.000 0.487 30 V N 4.894 124.755 119.914 -0.089 0.000 2.334 30 V HA 0.456 4.577 4.120 0.001 0.000 0.281 30 V C 0.178 176.276 176.094 0.006 0.000 1.016 30 V CA -0.604 61.692 62.300 -0.007 0.000 0.832 30 V CB 0.865 32.687 31.823 -0.003 0.000 0.999 30 V HN 0.662 nan 8.190 nan 0.000 0.439 31 L N 5.405 126.646 121.223 0.031 0.000 2.307 31 L HA 0.697 5.038 4.340 0.001 0.000 0.282 31 L C -0.566 176.328 176.870 0.040 0.000 1.051 31 L CA -0.714 54.138 54.840 0.021 0.000 0.804 31 L CB 1.882 43.944 42.059 0.005 0.000 1.197 31 L HN 0.331 nan 8.230 nan 0.000 0.431 32 V N 2.411 122.346 119.914 0.035 0.000 2.483 32 V HA 0.263 4.384 4.120 0.001 0.000 0.297 32 V C 0.208 176.309 176.094 0.011 0.000 1.027 32 V CA -0.602 61.721 62.300 0.038 0.000 0.855 32 V CB 1.430 33.303 31.823 0.083 0.000 0.995 32 V HN 0.936 nan 8.190 nan 0.000 0.424 33 N N 4.644 123.341 118.700 -0.005 0.000 2.735 33 N HA -0.227 4.514 4.740 0.001 0.000 0.248 33 N C 0.545 176.049 175.510 -0.010 0.000 1.083 33 N CA 1.072 54.115 53.050 -0.011 0.000 0.703 33 N CB -1.008 37.474 38.487 -0.007 0.000 1.005 33 N HN 0.876 nan 8.380 nan 0.000 0.550 34 N N -3.955 114.739 118.700 -0.010 0.000 2.741 34 N HA -0.215 4.526 4.740 0.001 0.000 0.251 34 N C -0.340 175.165 175.510 -0.009 0.000 1.112 34 N CA 1.653 54.696 53.050 -0.011 0.000 0.750 34 N CB -1.606 36.873 38.487 -0.013 0.000 1.119 34 N HN 0.953 nan 8.380 nan 0.000 0.561 35 E N -0.499 119.698 120.200 -0.006 0.000 2.293 35 E HA 0.546 4.896 4.350 0.001 0.000 0.270 35 E C -0.325 176.269 176.600 -0.009 0.000 0.879 35 E CA -0.488 55.907 56.400 -0.008 0.000 0.756 35 E CB 0.939 30.635 29.700 -0.007 0.000 1.208 35 E HN 0.101 nan 8.360 nan 0.000 0.428 36 T N 1.517 116.061 114.554 -0.018 0.000 2.829 36 T HA 0.427 4.778 4.350 0.001 0.000 0.293 36 T C 1.093 175.772 174.700 -0.035 0.000 0.970 36 T CA 0.702 62.783 62.100 -0.031 0.000 1.168 36 T CB 0.712 69.556 68.868 -0.039 0.000 0.911 36 T HN 0.874 nan 8.240 nan 0.000 0.535 37 A N 2.770 125.566 122.820 -0.041 0.000 2.229 37 A HA 0.743 5.064 4.320 0.001 0.000 0.211 37 A C 0.906 178.433 177.584 -0.094 0.000 1.193 37 A CA 0.370 52.382 52.037 -0.042 0.000 0.879 37 A CB 0.439 19.439 19.000 0.001 0.000 0.911 37 A HN 1.016 nan 8.150 nan 0.000 0.492 38 A N -1.669 121.053 122.820 -0.162 0.000 2.594 38 A HA 0.616 4.937 4.320 0.001 0.000 0.296 38 A C -0.825 176.499 177.584 -0.434 0.000 1.056 38 A CA -0.193 51.660 52.037 -0.307 0.000 0.693 38 A CB 0.466 19.221 19.000 -0.408 0.000 1.278 38 A HN 0.162 nan 8.150 nan 0.000 0.408 39 T N 1.500 115.771 114.554 -0.472 0.000 2.921 39 T HA 0.696 5.047 4.350 0.001 0.000 0.297 39 T C -1.471 173.032 174.700 -0.328 0.000 1.013 39 T CA -0.083 61.796 62.100 -0.369 0.000 0.990 39 T CB 0.554 69.339 68.868 -0.139 0.000 1.023 39 T HN 0.412 nan 8.240 nan 0.000 0.447 40 F N 1.492 121.448 119.950 0.009 0.000 2.520 40 F HA 0.761 5.289 4.527 0.001 0.000 0.322 40 F C 0.512 176.314 175.800 0.003 0.000 1.103 40 F CA -1.153 56.846 58.000 -0.002 0.000 0.926 40 F CB 2.147 41.141 39.000 -0.010 0.000 1.154 40 F HN 0.450 nan 8.300 nan 0.000 0.453 41 S N 1.400 117.217 115.700 0.195 0.000 2.575 41 S HA 0.914 5.385 4.470 0.001 0.000 0.278 41 S C -0.615 174.029 174.600 0.074 0.000 1.139 41 S CA -0.079 58.185 58.200 0.107 0.000 0.954 41 S CB 1.381 64.623 63.200 0.070 0.000 1.054 41 S HN 1.235 nan 8.310 nan 0.000 0.483 42 G N 2.356 111.190 108.800 0.057 0.000 2.451 42 G HA2 0.467 4.428 3.960 0.001 0.000 0.292 42 G HA3 0.467 4.428 3.960 0.001 0.000 0.292 42 G C -2.358 172.562 174.900 0.033 0.000 1.427 42 G CA -0.439 44.681 45.100 0.035 0.000 0.792 42 G HN 0.656 nan 8.290 nan 0.000 0.498 43 Q N -0.086 119.728 119.800 0.025 0.000 2.347 43 Q HA 0.747 5.088 4.340 0.001 0.000 0.271 43 Q C -1.317 174.697 176.000 0.024 0.000 1.064 43 Q CA -0.690 55.128 55.803 0.025 0.000 0.800 43 Q CB 2.024 30.774 28.738 0.020 0.000 1.304 43 Q HN 1.112 nan 8.270 nan 0.000 0.438 44 S N 1.153 116.871 115.700 0.030 0.000 2.578 44 S HA 0.374 4.845 4.470 0.001 0.000 0.285 44 S C -0.475 174.146 174.600 0.035 0.000 1.126 44 S CA 0.135 58.354 58.200 0.031 0.000 0.878 44 S CB 0.903 64.126 63.200 0.038 0.000 1.091 44 S HN 0.667 nan 8.310 nan 0.000 0.450 45 T N 0.563 115.134 114.554 0.029 0.000 3.174 45 T HA 0.335 4.686 4.350 0.001 0.000 0.269 45 T C 0.265 174.981 174.700 0.027 0.000 1.017 45 T CA -0.183 61.933 62.100 0.025 0.000 0.899 45 T CB -0.403 68.475 68.868 0.017 0.000 1.077 45 T HN 0.403 nan 8.240 nan 0.000 0.552 46 N N 1.652 120.373 118.700 0.035 0.000 2.517 46 N HA 0.200 4.941 4.740 0.001 0.000 0.285 46 N C 0.093 175.637 175.510 0.056 0.000 1.528 46 N CA -0.269 52.802 53.050 0.035 0.000 0.892 46 N CB -0.441 38.063 38.487 0.027 0.000 1.356 46 N HN 0.211 nan 8.380 nan 0.000 0.495 47 N N -0.561 118.186 118.700 0.078 0.000 2.714 47 N HA -0.218 4.523 4.740 0.001 0.000 0.250 47 N C -0.713 174.932 175.510 0.225 0.000 1.117 47 N CA 0.824 53.959 53.050 0.143 0.000 0.719 47 N CB -1.166 37.363 38.487 0.069 0.000 1.081 47 N HN 0.491 nan 8.380 nan 0.000 0.557 48 A N -0.570 122.329 122.820 0.132 0.000 2.462 48 A HA 0.413 4.733 4.320 0.001 0.000 0.243 48 A C 0.588 178.191 177.584 0.031 0.000 1.076 48 A CA -0.122 51.965 52.037 0.082 0.000 0.773 48 A CB 0.649 19.668 19.000 0.032 0.000 1.010 48 A HN 0.234 nan 8.150 nan 0.000 0.493 49 V N 4.189 124.055 119.914 -0.080 0.000 2.415 49 V HA 0.027 4.148 4.120 0.001 0.000 0.267 49 V C 1.305 177.249 176.094 -0.251 0.000 1.042 49 V CA 0.769 62.873 62.300 -0.327 0.000 1.000 49 V CB 0.173 31.767 31.823 -0.381 0.000 1.015 49 V HN 0.773 nan 8.190 nan 0.000 0.478 50 I N 2.101 122.516 120.570 -0.259 0.000 3.793 50 I HA 0.616 4.787 4.170 0.001 0.000 0.315 50 I C 0.777 176.704 176.117 -0.318 0.000 1.275 50 I CA 0.258 61.452 61.300 -0.177 0.000 1.214 50 I CB 0.139 38.107 38.000 -0.053 0.000 1.018 50 I HN 0.618 nan 8.210 nan 0.000 0.439 51 G N 0.192 108.615 108.800 -0.628 0.000 2.443 51 G HA2 0.409 4.370 3.960 0.001 0.000 0.303 51 G HA3 0.409 4.370 3.960 0.001 0.000 0.303 51 G C -1.346 172.781 174.900 -1.288 0.000 1.613 51 G CA -0.262 44.120 45.100 -1.197 0.000 0.879 51 G HN 0.039 nan 8.290 nan 0.000 0.632 52 T N -0.060 113.976 114.554 -0.862 0.000 3.041 52 T HA 0.737 5.088 4.350 0.001 0.000 0.321 52 T C -1.041 173.556 174.700 -0.172 0.000 1.184 52 T CA -0.346 61.485 62.100 -0.447 0.000 1.050 52 T CB 1.835 70.527 68.868 -0.294 0.000 1.159 52 T HN 0.952 nan 8.240 nan 0.000 0.469 53 Q N 2.595 122.396 119.800 0.000 0.000 2.578 53 Q HA 0.628 4.969 4.340 0.001 0.000 0.284 53 Q C -1.976 173.998 176.000 -0.043 0.000 0.960 53 Q CA -0.803 55.026 55.803 0.044 0.000 0.809 53 Q CB 2.171 31.029 28.738 0.202 0.000 1.462 53 Q HN 0.544 nan 8.270 nan 0.000 0.392 54 V N 3.633 123.491 119.914 -0.094 0.000 2.370 54 V HA 0.499 4.620 4.120 0.001 0.000 0.279 54 V C -0.153 175.772 176.094 -0.281 0.000 1.029 54 V CA -0.277 61.911 62.300 -0.187 0.000 0.870 54 V CB 1.008 32.764 31.823 -0.112 0.000 0.984 54 V HN 0.621 nan 8.190 nan 0.000 0.451 55 L N 3.626 124.494 121.223 -0.592 0.000 2.235 55 L HA 0.688 5.029 4.340 0.001 0.000 0.260 55 L C -0.251 176.323 176.870 -0.493 0.000 1.025 55 L CA -0.836 53.653 54.840 -0.586 0.000 0.836 55 L CB 1.994 43.601 42.059 -0.752 0.000 1.395 55 L HN 0.527 nan 8.230 nan 0.000 0.443 56 N N -0.742 117.887 118.700 -0.118 0.000 2.258 56 N HA 0.138 4.879 4.740 0.001 0.000 0.299 56 N C 0.399 176.098 175.510 0.315 0.000 1.047 56 N CA -0.102 53.011 53.050 0.105 0.000 0.814 56 N CB 2.153 40.659 38.487 0.032 0.000 1.413 56 N HN 0.657 nan 8.380 nan 0.000 0.478 57 S N 1.651 117.530 115.700 0.299 0.000 2.469 57 S HA 0.092 4.562 4.470 0.001 0.000 0.238 57 S C 1.201 175.812 174.600 0.019 0.000 0.998 57 S CA 0.734 58.975 58.200 0.069 0.000 0.957 57 S CB -0.660 62.427 63.200 -0.188 0.000 0.764 57 S HN 1.074 nan 8.310 nan 0.000 0.514 58 G N 0.771 109.590 108.800 0.032 0.000 2.698 58 G HA2 -0.268 3.693 3.960 0.001 0.000 0.233 58 G HA3 -0.268 3.693 3.960 0.001 0.000 0.233 58 G C 0.672 175.564 174.900 -0.014 0.000 1.352 58 G CA -0.063 45.042 45.100 0.009 0.000 0.879 58 G HN 0.507 nan 8.290 nan 0.000 0.567 59 S N -0.026 115.666 115.700 -0.012 0.000 2.353 59 S HA -0.174 4.297 4.470 0.001 0.000 0.222 59 S C 2.843 177.427 174.600 -0.027 0.000 1.035 59 S CA 3.052 61.242 58.200 -0.017 0.000 1.025 59 S CB -0.579 62.613 63.200 -0.012 0.000 0.902 59 S HN 1.877 nan 8.310 nan 0.000 0.440 60 S N 0.370 116.052 115.700 -0.030 0.000 2.436 60 S HA 0.266 4.737 4.470 0.001 0.000 0.228 60 S C 1.775 176.339 174.600 -0.060 0.000 1.014 60 S CA 0.952 59.130 58.200 -0.038 0.000 0.950 60 S CB -0.500 62.681 63.200 -0.033 0.000 0.784 60 S HN 0.919 nan 8.310 nan 0.000 0.504 61 G N 1.456 110.208 108.800 -0.079 0.000 2.184 61 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 61 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 61 G C 0.028 174.833 174.900 -0.159 0.000 0.975 61 G CA 0.517 45.532 45.100 -0.141 0.000 0.642 61 G HN 0.775 nan 8.290 nan 0.000 0.536 62 K N 0.686 121.027 120.400 -0.099 0.000 2.349 62 K HA 0.487 4.808 4.320 0.001 0.000 0.289 62 K C -0.223 176.326 176.600 -0.085 0.000 1.064 62 K CA -0.310 55.928 56.287 -0.082 0.000 0.947 62 K CB 0.573 33.042 32.500 -0.053 0.000 1.007 62 K HN 0.062 nan 8.250 nan 0.000 0.478 63 V N 4.833 124.693 119.914 -0.091 0.000 2.540 63 V HA 0.299 4.420 4.120 0.001 0.000 0.302 63 V C -0.679 175.429 176.094 0.022 0.000 1.035 63 V CA -0.790 61.474 62.300 -0.061 0.000 0.873 63 V CB 1.543 33.236 31.823 -0.217 0.000 0.992 63 V HN 0.839 nan 8.190 nan 0.000 0.428 64 Q N 3.146 122.967 119.800 0.036 0.000 2.323 64 Q HA 0.708 5.049 4.340 0.001 0.000 0.271 64 Q C -2.072 173.971 176.000 0.072 0.000 1.048 64 Q CA -0.508 55.308 55.803 0.022 0.000 0.792 64 Q CB 2.532 31.256 28.738 -0.024 0.000 1.280 64 Q HN 0.555 nan 8.270 nan 0.000 0.441 65 V N 4.047 124.020 119.914 0.098 0.000 2.398 65 V HA 0.399 4.519 4.120 0.001 0.000 0.286 65 V C -0.568 175.574 176.094 0.079 0.000 1.026 65 V CA -0.470 61.907 62.300 0.127 0.000 0.868 65 V CB 1.547 33.505 31.823 0.225 0.000 0.982 65 V HN 0.805 nan 8.190 nan 0.000 0.443 66 Q N 3.237 123.075 119.800 0.062 0.000 2.353 66 Q HA 0.756 5.096 4.340 0.001 0.000 0.268 66 Q C -1.499 174.536 176.000 0.057 0.000 1.045 66 Q CA -0.726 55.105 55.803 0.047 0.000 0.811 66 Q CB 3.068 31.820 28.738 0.023 0.000 1.305 66 Q HN 0.551 nan 8.270 nan 0.000 0.447 67 V N 1.519 121.469 119.914 0.060 0.000 2.588 67 V HA 0.655 4.776 4.120 0.001 0.000 0.304 67 V C -0.597 175.523 176.094 0.044 0.000 1.042 67 V CA -0.581 61.757 62.300 0.063 0.000 0.877 67 V CB 1.856 33.728 31.823 0.082 0.000 0.996 67 V HN 0.915 nan 8.190 nan 0.000 0.425 68 S N 3.102 118.824 115.700 0.037 0.000 2.546 68 S HA 0.859 5.329 4.470 0.001 0.000 0.274 68 S C -1.298 173.317 174.600 0.024 0.000 1.121 68 S CA -0.763 57.452 58.200 0.026 0.000 0.887 68 S CB 2.114 65.326 63.200 0.019 0.000 1.094 68 S HN 0.458 nan 8.310 nan 0.000 0.474 69 V N 2.185 122.109 119.914 0.017 0.000 2.407 69 V HA 0.691 4.812 4.120 0.001 0.000 0.291 69 V C 0.900 177.000 176.094 0.010 0.000 1.018 69 V CA 0.196 62.505 62.300 0.014 0.000 0.842 69 V CB 0.057 31.885 31.823 0.008 0.000 0.996 69 V HN 1.645 nan 8.190 nan 0.000 0.426 70 N N 2.812 121.519 118.700 0.011 0.000 2.735 70 N HA -0.050 4.691 4.740 0.001 0.000 0.248 70 N C 1.785 177.299 175.510 0.008 0.000 1.083 70 N CA 1.680 54.735 53.050 0.009 0.000 0.703 70 N CB -1.517 36.974 38.487 0.006 0.000 1.005 70 N HN 2.493 nan 8.380 nan 0.000 0.550 71 G N -3.796 105.009 108.800 0.009 0.000 2.284 71 G HA2 0.216 4.177 3.960 0.001 0.000 0.247 71 G HA3 0.216 4.177 3.960 0.001 0.000 0.247 71 G C 0.581 175.486 174.900 0.008 0.000 1.012 71 G CA 1.804 46.908 45.100 0.008 0.000 0.618 71 G HN 2.389 nan 8.290 nan 0.000 0.521 72 R N 1.005 121.509 120.500 0.007 0.000 2.267 72 R HA 0.668 5.009 4.340 0.001 0.000 0.319 72 R C -2.164 174.142 176.300 0.009 0.000 1.067 72 R CA -0.717 55.387 56.100 0.007 0.000 0.936 72 R CB -0.501 29.802 30.300 0.004 0.000 1.006 72 R HN 0.349 nan 8.270 nan 0.000 0.452 73 P HA 0.103 nan 4.420 nan 0.000 0.267 73 P C -0.613 176.697 177.300 0.017 0.000 1.205 73 P CA 0.126 63.235 63.100 0.016 0.000 0.765 73 P CB 1.143 32.853 31.700 0.016 0.000 0.828 74 S N 1.626 117.340 115.700 0.023 0.000 2.610 74 S HA 0.187 4.658 4.470 0.001 0.000 0.273 74 S C -0.106 174.521 174.600 0.045 0.000 1.274 74 S CA -0.414 57.797 58.200 0.018 0.000 1.023 74 S CB 0.403 63.612 63.200 0.015 0.000 0.962 74 S HN 0.460 nan 8.310 nan 0.000 0.523 75 D N 1.257 121.688 120.400 0.052 0.000 2.350 75 D HA 0.346 4.987 4.640 0.001 0.000 0.249 75 D C -0.726 175.714 176.300 0.235 0.000 1.119 75 D CA -0.004 54.076 54.000 0.134 0.000 0.886 75 D CB 0.353 41.261 40.800 0.179 0.000 1.195 75 D HN 0.281 nan 8.370 nan 0.000 0.437 76 L N 2.979 124.321 121.223 0.198 0.000 2.322 76 L HA 0.671 5.012 4.340 0.001 0.000 0.269 76 L C -0.441 176.510 176.870 0.136 0.000 1.012 76 L CA -1.343 53.616 54.840 0.198 0.000 0.815 76 L CB 1.747 43.875 42.059 0.115 0.000 1.295 76 L HN 0.272 nan 8.230 nan 0.000 0.438 77 V N -1.090 118.893 119.914 0.114 0.000 2.789 77 V HA 0.960 5.080 4.120 0.001 0.000 0.311 77 V C -0.434 175.707 176.094 0.079 0.000 1.073 77 V CA -0.424 61.875 62.300 -0.002 0.000 0.921 77 V CB 1.556 33.285 31.823 -0.158 0.000 1.009 77 V HN 0.926 nan 8.190 nan 0.000 0.426 78 S N 1.569 117.316 115.700 0.077 0.000 2.611 78 S HA 1.025 5.496 4.470 0.001 0.000 0.268 78 S C -0.624 174.091 174.600 0.192 0.000 1.156 78 S CA -0.258 58.057 58.200 0.191 0.000 0.817 78 S CB 1.498 64.844 63.200 0.242 0.000 1.122 78 S HN 2.712 nan 8.310 nan 0.000 0.466 79 A N 0.416 123.423 122.820 0.311 0.000 2.567 79 A HA 0.761 5.082 4.320 0.001 0.000 0.291 79 A C -1.781 175.968 177.584 0.275 0.000 1.048 79 A CA -0.640 51.549 52.037 0.253 0.000 0.661 79 A CB 1.426 20.496 19.000 0.118 0.000 1.288 79 A HN 0.968 nan 8.150 nan 0.000 0.424 80 Q N 0.691 120.620 119.800 0.215 0.000 2.337 80 Q HA 0.698 5.039 4.340 0.001 0.000 0.266 80 Q C -1.805 174.234 176.000 0.065 0.000 1.023 80 Q CA -0.614 55.257 55.803 0.112 0.000 0.829 80 Q CB 2.034 30.881 28.738 0.181 0.000 1.306 80 Q HN 0.718 nan 8.270 nan 0.000 0.449 81 V N 5.212 125.149 119.914 0.038 0.000 2.656 81 V HA 0.551 4.671 4.120 0.001 0.000 0.307 81 V C -0.519 175.596 176.094 0.035 0.000 1.051 81 V CA -0.658 61.666 62.300 0.040 0.000 0.893 81 V CB 1.940 33.779 31.823 0.026 0.000 0.999 81 V HN 0.725 nan 8.190 nan 0.000 0.426 82 I N 5.216 125.788 120.570 0.005 0.000 2.418 82 I HA 0.486 4.656 4.170 0.001 0.000 0.287 82 I C -0.778 175.338 176.117 -0.002 0.000 1.008 82 I CA -0.444 60.830 61.300 -0.042 0.000 1.104 82 I CB 1.804 39.764 38.000 -0.065 0.000 1.264 82 I HN 0.314 nan 8.210 nan 0.000 0.438 83 L N 4.706 125.936 121.223 0.012 0.000 2.322 83 L HA 0.354 4.694 4.340 0.001 0.000 0.279 83 L C 1.139 178.005 176.870 -0.008 0.000 1.036 83 L CA -0.518 54.336 54.840 0.023 0.000 0.807 83 L CB 1.603 43.709 42.059 0.079 0.000 1.226 83 L HN 0.731 nan 8.230 nan 0.000 0.433 84 T N 2.047 116.599 114.554 -0.004 0.000 3.799 84 T HA -0.275 4.076 4.350 0.001 0.000 0.358 84 T C 0.970 175.660 174.700 -0.016 0.000 0.759 84 T CA 1.258 63.354 62.100 -0.008 0.000 1.869 84 T CB -1.253 67.612 68.868 -0.006 0.000 1.837 84 T HN 0.907 nan 8.240 nan 0.000 0.762 85 N N -0.686 118.002 118.700 -0.019 0.000 2.681 85 N HA -0.205 4.536 4.740 0.001 0.000 0.250 85 N C 0.312 175.803 175.510 -0.032 0.000 1.133 85 N CA 2.102 55.140 53.050 -0.019 0.000 0.732 85 N CB -0.576 37.908 38.487 -0.006 0.000 1.107 85 N HN 0.793 nan 8.380 nan 0.000 0.559 86 E N -1.546 118.618 120.200 -0.060 0.000 2.661 86 E HA 0.339 4.690 4.350 0.001 0.000 0.202 86 E C -0.820 175.679 176.600 -0.168 0.000 0.911 86 E CA -0.123 56.231 56.400 -0.078 0.000 1.581 86 E CB 0.221 29.893 29.700 -0.048 0.000 1.667 86 E HN 0.277 nan 8.360 nan 0.000 0.911 87 L N 2.351 123.459 121.223 -0.192 0.000 2.260 87 L HA 0.483 4.824 4.340 0.001 0.000 0.289 87 L C -1.263 175.304 176.870 -0.505 0.000 1.057 87 L CA -0.182 54.456 54.840 -0.335 0.000 0.811 87 L CB 0.614 42.544 42.059 -0.214 0.000 1.184 87 L HN -0.054 nan 8.230 nan 0.000 0.429 88 N N 4.923 123.088 118.700 -0.891 0.000 2.399 88 N HA 0.607 5.348 4.740 0.001 0.000 0.295 88 N C -1.549 173.263 175.510 -1.163 0.000 1.048 88 N CA -0.054 52.319 53.050 -1.127 0.000 0.886 88 N CB 1.163 38.368 38.487 -2.137 0.000 1.185 88 N HN 0.319 nan 8.380 nan 0.000 0.487 89 F N 0.630 120.268 119.950 -0.520 0.000 2.518 89 F HA 0.646 5.174 4.527 0.002 0.000 0.323 89 F C -0.081 175.535 175.800 -0.307 0.000 1.129 89 F CA -1.099 56.715 58.000 -0.310 0.000 0.920 89 F CB 1.713 40.608 39.000 -0.176 0.000 1.160 89 F HN 0.401 nan 8.300 nan 0.000 0.440 90 A N 5.508 128.243 122.820 -0.143 0.000 2.267 90 A HA 0.809 5.130 4.320 0.001 0.000 0.315 90 A C -1.029 176.367 177.584 -0.313 0.000 1.297 90 A CA -0.506 51.181 52.037 -0.584 0.000 0.865 90 A CB 0.260 18.646 19.000 -1.023 0.000 1.165 90 A HN 0.788 nan 8.150 nan 0.000 0.513 91 L N 2.862 124.023 121.223 -0.102 0.000 2.317 91 L HA 0.729 5.070 4.340 0.001 0.000 0.281 91 L C -0.714 176.309 176.870 0.255 0.000 1.024 91 L CA -0.929 53.971 54.840 0.099 0.000 0.810 91 L CB 1.874 43.978 42.059 0.075 0.000 1.240 91 L HN 0.376 nan 8.230 nan 0.000 0.427 92 V N 1.192 121.254 119.914 0.247 0.000 2.709 92 V HA 0.786 4.907 4.120 0.001 0.000 0.308 92 V C 0.143 176.362 176.094 0.209 0.000 1.062 92 V CA -0.501 61.959 62.300 0.267 0.000 0.901 92 V CB 1.938 33.947 31.823 0.309 0.000 1.003 92 V HN 0.886 nan 8.190 nan 0.000 0.425 93 G N 1.976 110.897 108.800 0.202 0.000 2.519 93 G HA2 0.799 4.760 3.960 0.001 0.000 0.307 93 G HA3 0.799 4.760 3.960 0.001 0.000 0.307 93 G C -0.741 174.324 174.900 0.275 0.000 1.266 93 G CA -0.375 44.856 45.100 0.219 0.000 0.970 93 G HN 1.009 nan 8.290 nan 0.000 0.481 94 S N -0.439 115.400 115.700 0.232 0.000 2.546 94 S HA 0.712 5.183 4.470 0.001 0.000 0.274 94 S C -1.370 173.189 174.600 -0.069 0.000 1.121 94 S CA -0.884 57.411 58.200 0.159 0.000 0.887 94 S CB 2.620 65.885 63.200 0.108 0.000 1.094 94 S HN 0.645 nan 8.310 nan 0.000 0.474 95 E N 0.734 120.771 120.200 -0.272 0.000 2.191 95 E HA 0.455 4.806 4.350 0.001 0.000 0.263 95 E C -0.815 175.649 176.600 -0.226 0.000 0.881 95 E CA -0.570 55.528 56.400 -0.503 0.000 0.757 95 E CB 1.381 30.350 29.700 -1.219 0.000 1.147 95 E HN 0.717 nan 8.360 nan 0.000 0.414 96 D N 2.287 122.597 120.400 -0.150 0.000 2.398 96 D HA 0.257 4.898 4.640 0.001 0.000 0.210 96 D C 0.722 176.979 176.300 -0.072 0.000 1.094 96 D CA 0.008 53.962 54.000 -0.078 0.000 0.839 96 D CB 0.638 41.413 40.800 -0.041 0.000 0.963 96 D HN 0.388 nan 8.370 nan 0.000 0.506 97 G N -0.344 108.393 108.800 -0.103 0.000 3.253 97 G HA2 0.406 4.367 3.960 0.001 0.000 0.175 97 G HA3 0.406 4.367 3.960 0.001 0.000 0.175 97 G C 0.433 175.289 174.900 -0.074 0.000 1.098 97 G CA 0.056 45.113 45.100 -0.072 0.000 0.790 97 G HN 0.133 nan 8.290 nan 0.000 0.648 98 T N -2.061 112.462 114.554 -0.052 0.000 3.004 98 T HA 0.123 4.473 4.350 0.001 0.000 0.266 98 T C 1.146 175.832 174.700 -0.024 0.000 0.986 98 T CA 1.133 63.214 62.100 -0.032 0.000 0.902 98 T CB 0.405 69.265 68.868 -0.013 0.000 1.118 98 T HN 0.407 nan 8.240 nan 0.000 0.522 99 D N 1.909 122.288 120.400 -0.035 0.000 2.363 99 D HA -0.067 4.574 4.640 0.001 0.000 0.220 99 D C 0.270 176.570 176.300 -0.001 0.000 0.994 99 D CA 0.026 54.017 54.000 -0.015 0.000 0.890 99 D CB -0.842 39.948 40.800 -0.016 0.000 0.906 99 D HN 0.284 nan 8.370 nan 0.000 0.530 100 N N 1.638 120.315 118.700 -0.039 0.000 2.714 100 N HA -0.168 4.573 4.740 0.001 0.000 0.252 100 N C -0.128 175.466 175.510 0.139 0.000 1.014 100 N CA 1.221 54.286 53.050 0.025 0.000 0.735 100 N CB -1.275 37.338 38.487 0.210 0.000 0.924 100 N HN 0.614 nan 8.380 nan 0.000 0.540 101 D N -1.601 118.813 120.400 0.023 0.000 2.354 101 D HA -0.075 4.566 4.640 0.001 0.000 0.209 101 D C 0.596 176.992 176.300 0.159 0.000 1.015 101 D CA -0.068 53.984 54.000 0.087 0.000 0.867 101 D CB -0.367 40.452 40.800 0.030 0.000 0.933 101 D HN 0.464 nan 8.370 nan 0.000 0.520 102 Y N 0.781 121.092 120.300 0.019 0.000 3.617 102 Y HA -0.300 4.251 4.550 0.001 0.000 0.215 102 Y C 0.617 176.536 175.900 0.032 0.000 1.178 102 Y CA 0.897 59.013 58.100 0.027 0.000 1.517 102 Y CB -2.329 36.147 38.460 0.026 0.000 1.457 102 Y HN 0.361 nan 8.280 nan 0.000 0.615 103 N N -2.342 116.403 118.700 0.075 0.000 2.170 103 N HA 0.049 4.789 4.740 0.001 0.000 0.222 103 N C 0.705 176.248 175.510 0.055 0.000 1.218 103 N CA 0.531 53.622 53.050 0.070 0.000 0.889 103 N CB 0.131 38.644 38.487 0.043 0.000 1.083 103 N HN 0.199 nan 8.380 nan 0.000 0.520 104 D N 1.197 121.610 120.400 0.023 0.000 2.158 104 D HA -0.082 4.559 4.640 0.001 0.000 0.197 104 D C 0.104 176.441 176.300 0.062 0.000 0.995 104 D CA 1.500 55.513 54.000 0.021 0.000 0.846 104 D CB 0.096 40.884 40.800 -0.020 0.000 0.941 104 D HN 0.514 nan 8.370 nan 0.000 0.456 105 A N 0.372 123.245 122.820 0.088 0.000 2.414 105 A HA 0.508 4.829 4.320 0.001 0.000 0.286 105 A C -0.927 176.757 177.584 0.166 0.000 1.073 105 A CA -0.560 51.555 52.037 0.130 0.000 0.727 105 A CB 1.856 20.927 19.000 0.118 0.000 1.215 105 A HN -0.080 nan 8.150 nan 0.000 0.430 106 V N 3.119 123.165 119.914 0.221 0.000 2.417 106 V HA 0.542 4.662 4.120 0.001 0.000 0.291 106 V C -0.422 175.884 176.094 0.353 0.000 1.024 106 V CA -0.462 61.985 62.300 0.245 0.000 0.861 106 V CB 1.624 33.551 31.823 0.174 0.000 0.985 106 V HN 0.674 nan 8.190 nan 0.000 0.436 107 V N 5.666 125.759 119.914 0.298 0.000 2.487 107 V HA 0.535 4.655 4.120 0.001 0.000 0.298 107 V C -0.367 175.904 176.094 0.295 0.000 1.028 107 V CA -0.640 61.847 62.300 0.312 0.000 0.860 107 V CB 2.058 34.053 31.823 0.286 0.000 0.991 107 V HN 0.569 nan 8.190 nan 0.000 0.427 108 V N 6.320 126.429 119.914 0.326 0.000 2.409 108 V HA 0.531 4.652 4.120 0.001 0.000 0.291 108 V C -0.281 175.972 176.094 0.264 0.000 1.020 108 V CA -0.361 62.112 62.300 0.289 0.000 0.848 108 V CB 1.782 33.819 31.823 0.358 0.000 0.990 108 V HN 0.693 nan 8.190 nan 0.000 0.430 109 I N 6.461 127.162 120.570 0.217 0.000 2.378 109 I HA 0.508 4.678 4.170 0.001 0.000 0.291 109 I C -0.516 175.743 176.117 0.236 0.000 0.992 109 I CA -0.382 61.082 61.300 0.274 0.000 1.154 109 I CB 1.732 39.859 38.000 0.212 0.000 1.315 109 I HN 0.756 nan 8.210 nan 0.000 0.448 110 N N 6.592 125.450 118.700 0.264 0.000 2.229 110 N HA 0.559 5.300 4.740 0.001 0.000 0.298 110 N C -1.667 173.986 175.510 0.238 0.000 1.114 110 N CA -0.669 52.400 53.050 0.032 0.000 0.776 110 N CB 2.507 40.907 38.487 -0.145 0.000 1.501 110 N HN 0.727 nan 8.380 nan 0.000 0.474 111 W N -0.180 121.032 121.300 -0.147 0.000 3.059 111 W HA 0.629 5.290 4.660 0.001 0.000 0.329 111 W C -3.198 173.244 176.519 -0.127 0.000 1.246 111 W CA -1.427 55.876 57.345 -0.070 0.000 1.190 111 W CB 0.431 29.900 29.460 0.014 0.000 1.423 111 W HN 0.325 nan 8.180 nan 0.000 0.571 112 P HA 0.289 nan 4.420 nan 0.000 0.276 112 P C -0.502 176.862 177.300 0.107 0.000 1.252 112 P CA -0.041 63.193 63.100 0.223 0.000 0.802 112 P CB 1.861 33.656 31.700 0.159 0.000 1.035 113 L N 0.056 121.350 121.223 0.118 0.000 2.544 113 L HA 0.511 4.852 4.340 0.001 0.000 0.256 113 L C 1.652 178.545 176.870 0.040 0.000 1.097 113 L CA -0.832 54.046 54.840 0.064 0.000 0.812 113 L CB 0.169 42.265 42.059 0.061 0.000 1.440 113 L HN 0.455 nan 8.230 nan 0.000 0.496 114 G N 0.000 108.814 108.800 0.024 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 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925