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 2qxy_1_B DATA FIRST_RESID 4 DATA SEQUENCE TPTVXVVDES RITFLAVKNA LEKDGFNVIW AKNEQEAFTF LRREKIDLVF DATA SEQUENCE VDVFEGEESL NLIRRIREEF PDTKVAVLSA YVDKDLIINS VKAGAVDYIL DATA SEQUENCE KPFRLDYLLE RVKKIIS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.675 174.700 -0.042 0.000 1.109 4 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 4 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 5 P HA 0.363 nan 4.420 nan 0.000 0.271 5 P C -0.752 176.626 177.300 0.130 0.000 1.218 5 P CA -0.108 63.023 63.100 0.052 0.000 0.780 5 P CB 0.506 32.269 31.700 0.104 0.000 0.901 6 T N 1.597 116.209 114.554 0.097 0.000 2.797 6 T HA 0.440 4.791 4.350 0.002 0.000 0.279 6 T C 0.250 174.990 174.700 0.067 0.000 0.991 6 T CA -0.400 61.750 62.100 0.083 0.000 0.979 6 T CB 1.210 70.092 68.868 0.024 0.000 0.943 6 T HN 0.118 nan 8.240 nan 0.000 0.444 10 V N 4.254 124.346 119.914 0.296 0.000 2.294 10 V HA 0.719 4.840 4.120 0.002 0.000 0.272 10 V C -0.426 175.835 176.094 0.278 0.000 1.027 10 V CA 0.047 62.498 62.300 0.250 0.000 0.823 10 V CB 1.264 33.167 31.823 0.133 0.000 1.030 10 V HN 0.910 nan 8.190 nan 0.000 0.457 11 D N 2.721 123.352 120.400 0.385 0.000 2.706 11 D HA 0.203 4.844 4.640 0.002 0.000 0.225 11 D C 0.515 177.106 176.300 0.485 0.000 1.241 11 D CA -0.437 53.784 54.000 0.368 0.000 0.784 11 D CB 2.505 43.483 40.800 0.297 0.000 1.521 11 D HN 0.326 nan 8.370 nan 0.000 0.461 12 E N 0.281 120.694 120.200 0.356 0.000 2.274 12 E HA -0.044 4.307 4.350 0.002 0.000 0.194 12 E C 0.497 177.346 176.600 0.416 0.000 0.996 12 E CA 0.490 57.093 56.400 0.338 0.000 0.840 12 E CB 0.188 30.027 29.700 0.232 0.000 0.772 12 E HN 0.206 nan 8.360 nan 0.000 0.491 13 S N 0.664 116.547 115.700 0.305 0.000 2.475 13 S HA 0.163 4.634 4.470 0.002 0.000 0.281 13 S C 0.911 175.445 174.600 -0.111 0.000 1.198 13 S CA -0.526 57.761 58.200 0.145 0.000 1.063 13 S CB 1.503 64.730 63.200 0.044 0.000 0.972 13 S HN 0.110 nan 8.310 nan 0.000 0.486 14 R N 4.391 124.720 120.500 -0.284 0.000 2.115 14 R HA -0.038 4.303 4.340 0.002 0.000 0.230 14 R C 1.405 177.421 176.300 -0.473 0.000 1.111 14 R CA 1.384 56.916 56.100 -0.947 0.000 0.976 14 R CB -0.205 29.794 30.300 -0.501 0.000 0.870 14 R HN 0.728 nan 8.270 nan 0.000 0.445 15 I N 0.814 121.241 120.570 -0.237 0.000 2.286 15 I HA -0.193 3.978 4.170 0.002 0.000 0.248 15 I C 1.928 177.939 176.117 -0.176 0.000 1.115 15 I CA 1.410 62.606 61.300 -0.174 0.000 1.392 15 I CB -1.477 36.449 38.000 -0.123 0.000 1.065 15 I HN 0.196 nan 8.210 nan 0.000 0.418 16 T N 1.564 116.027 114.554 -0.151 0.000 2.746 16 T HA -0.205 4.146 4.350 0.002 0.000 0.267 16 T C 1.753 176.397 174.700 -0.093 0.000 1.039 16 T CA 1.429 63.477 62.100 -0.086 0.000 1.142 16 T CB -0.535 68.324 68.868 -0.014 0.000 0.866 16 T HN 0.304 nan 8.240 nan 0.000 0.444 17 F N 2.016 121.748 119.950 -0.364 0.000 2.095 17 F HA -0.045 4.482 4.527 0.001 0.000 0.298 17 F C 1.879 177.550 175.800 -0.215 0.000 1.104 17 F CA 1.087 58.877 58.000 -0.351 0.000 1.232 17 F CB -0.664 37.888 39.000 -0.747 0.000 0.987 17 F HN 0.057 nan 8.300 nan 0.000 0.475 18 L N 0.108 121.048 121.223 -0.470 0.000 2.042 18 L HA -0.215 4.126 4.340 0.002 0.000 0.210 18 L C 2.841 179.513 176.870 -0.330 0.000 1.076 18 L CA 1.291 55.852 54.840 -0.466 0.000 0.749 18 L CB -1.375 40.543 42.059 -0.236 0.000 0.893 18 L HN 0.301 nan 8.230 nan 0.000 0.432 19 A N -0.365 122.331 122.820 -0.206 0.000 1.898 19 A HA -0.123 4.198 4.320 0.002 0.000 0.216 19 A C 2.327 179.925 177.584 0.023 0.000 1.181 19 A CA 1.598 53.587 52.037 -0.081 0.000 0.620 19 A CB -0.728 18.208 19.000 -0.107 0.000 0.819 19 A HN 0.191 nan 8.150 nan 0.000 0.442 20 V N 0.276 120.165 119.914 -0.041 0.000 2.358 20 V HA -0.256 3.865 4.120 0.002 0.000 0.246 20 V C 2.532 178.519 176.094 -0.179 0.000 1.047 20 V CA 2.345 64.569 62.300 -0.127 0.000 1.035 20 V CB -0.644 31.083 31.823 -0.159 0.000 0.658 20 V HN 0.695 nan 8.190 nan 0.000 0.452 21 K N 0.439 120.638 120.400 -0.336 0.000 2.057 21 K HA -0.255 4.066 4.320 0.002 0.000 0.207 21 K C 2.131 178.625 176.600 -0.177 0.000 1.049 21 K CA 1.806 57.897 56.287 -0.327 0.000 0.931 21 K CB -0.257 31.860 32.500 -0.639 0.000 0.714 21 K HN 0.407 nan 8.250 nan 0.000 0.440 22 N N 0.579 119.181 118.700 -0.163 0.000 2.223 22 N HA -0.121 4.620 4.740 0.002 0.000 0.185 22 N C 1.374 176.863 175.510 -0.034 0.000 1.016 22 N CA 1.488 54.487 53.050 -0.085 0.000 0.863 22 N CB -0.118 38.324 38.487 -0.075 0.000 0.983 22 N HN 0.334 nan 8.380 nan 0.000 0.429 23 A N -0.168 122.637 122.820 -0.025 0.000 1.975 23 A HA 0.131 4.452 4.320 0.002 0.000 0.215 23 A C 2.167 179.742 177.584 -0.016 0.000 1.170 23 A CA 0.627 52.658 52.037 -0.010 0.000 0.656 23 A CB -0.115 18.869 19.000 -0.027 0.000 0.821 23 A HN 0.315 nan 8.150 nan 0.000 0.449 24 L N -0.755 120.454 121.223 -0.023 0.000 2.537 24 L HA 0.042 4.383 4.340 0.002 0.000 0.224 24 L C 2.346 179.315 176.870 0.165 0.000 1.065 24 L CA 0.794 55.669 54.840 0.060 0.000 0.860 24 L CB -0.531 41.486 42.059 -0.070 0.000 1.086 24 L HN 0.608 nan 8.230 nan 0.000 0.482 25 E N 1.213 121.455 120.200 0.069 0.000 2.068 25 E HA -0.268 4.083 4.350 0.002 0.000 0.207 25 E C 1.033 177.669 176.600 0.061 0.000 1.032 25 E CA 1.439 57.875 56.400 0.060 0.000 0.839 25 E CB -0.283 29.419 29.700 0.003 0.000 0.758 25 E HN 0.193 nan 8.360 nan 0.000 0.457 26 K N 0.932 121.359 120.400 0.045 0.000 2.522 26 K HA 0.055 4.376 4.320 0.002 0.000 0.194 26 K C -0.047 176.576 176.600 0.038 0.000 1.026 26 K CA 0.398 56.703 56.287 0.030 0.000 1.119 26 K CB 0.266 32.776 32.500 0.018 0.000 0.856 26 K HN 0.368 nan 8.250 nan 0.000 0.513 27 D N 0.208 120.658 120.400 0.083 0.000 2.538 27 D HA 0.121 4.762 4.640 0.002 0.000 0.231 27 D C 0.423 176.694 176.300 -0.048 0.000 1.229 27 D CA -0.052 53.999 54.000 0.085 0.000 0.828 27 D CB 0.796 41.717 40.800 0.200 0.000 1.035 27 D HN 0.229 nan 8.370 nan 0.000 0.495 28 G N 1.219 109.953 108.800 -0.110 0.000 2.204 28 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 28 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 28 G C -0.318 174.253 174.900 -0.549 0.000 1.062 28 G CA -0.364 44.550 45.100 -0.310 0.000 0.798 28 G HN 0.231 nan 8.290 nan 0.000 0.496 29 F N -0.229 119.715 119.950 -0.010 0.000 2.578 29 F HA 0.488 5.016 4.527 0.002 0.000 0.311 29 F C 0.216 176.018 175.800 0.002 0.000 1.094 29 F CA -1.068 56.928 58.000 -0.006 0.000 0.923 29 F CB 1.842 40.839 39.000 -0.004 0.000 1.230 29 F HN 0.041 nan 8.300 nan 0.000 0.450 30 N N 1.444 120.263 118.700 0.199 0.000 2.425 30 N HA 0.583 5.324 4.740 0.002 0.000 0.268 30 N C -1.517 174.082 175.510 0.148 0.000 0.991 30 N CA -0.519 52.607 53.050 0.127 0.000 0.931 30 N CB 1.843 40.373 38.487 0.071 0.000 1.130 30 N HN 0.180 nan 8.380 nan 0.000 0.493 31 V N 4.271 124.282 119.914 0.162 0.000 2.435 31 V HA 0.512 4.633 4.120 0.002 0.000 0.290 31 V C 0.326 176.641 176.094 0.368 0.000 1.030 31 V CA -0.727 61.709 62.300 0.226 0.000 0.881 31 V CB 0.984 32.901 31.823 0.156 0.000 0.983 31 V HN 0.531 nan 8.190 nan 0.000 0.445 32 I N 0.496 121.246 120.570 0.300 0.000 2.846 32 I HA 0.756 4.927 4.170 0.002 0.000 0.307 32 I C -1.492 174.723 176.117 0.164 0.000 1.053 32 I CA -0.802 60.581 61.300 0.137 0.000 1.050 32 I CB 2.398 40.321 38.000 -0.128 0.000 1.239 32 I HN 0.675 nan 8.210 nan 0.000 0.439 33 W N 4.349 125.411 121.300 -0.397 0.000 2.656 33 W HA 0.809 5.470 4.660 0.001 0.000 0.327 33 W C -1.495 175.002 176.519 -0.036 0.000 1.041 33 W CA -1.433 55.713 57.345 -0.332 0.000 1.229 33 W CB 1.754 30.653 29.460 -0.935 0.000 1.397 33 W HN 0.756 nan 8.180 nan 0.000 0.479 34 A N 6.235 129.108 122.820 0.088 0.000 2.335 34 A HA 0.386 4.707 4.320 0.002 0.000 0.304 34 A C 0.461 177.907 177.584 -0.231 0.000 1.118 34 A CA -0.680 51.318 52.037 -0.064 0.000 0.757 34 A CB 1.136 20.207 19.000 0.118 0.000 1.188 34 A HN 0.752 nan 8.150 nan 0.000 0.460 35 K N 1.301 121.404 120.400 -0.495 0.000 2.432 35 K HA 0.018 4.340 4.320 0.002 0.000 0.196 35 K C 0.257 176.837 176.600 -0.035 0.000 1.038 35 K CA 1.248 57.395 56.287 -0.234 0.000 0.986 35 K CB -0.177 32.105 32.500 -0.363 0.000 0.782 35 K HN 0.696 nan 8.250 nan 0.000 0.485 36 N N -0.828 117.833 118.700 -0.066 0.000 3.039 36 N HA -0.011 4.730 4.740 0.002 0.000 0.257 36 N C -0.047 175.461 175.510 -0.004 0.000 1.497 36 N CA -0.951 52.093 53.050 -0.010 0.000 0.861 36 N CB 1.028 39.502 38.487 -0.022 0.000 1.479 36 N HN 0.009 nan 8.380 nan 0.000 0.547 37 E N -0.705 119.524 120.200 0.049 0.000 2.110 37 E HA -0.239 4.112 4.350 0.002 0.000 0.193 37 E C 0.782 177.491 176.600 0.182 0.000 0.988 37 E CA 1.466 57.948 56.400 0.138 0.000 0.804 37 E CB 0.047 29.856 29.700 0.181 0.000 0.745 37 E HN 0.542 nan 8.360 nan 0.000 0.458 38 Q N 0.843 120.682 119.800 0.064 0.000 2.030 38 Q HA -0.211 4.130 4.340 0.002 0.000 0.204 38 Q C 1.951 177.902 176.000 -0.082 0.000 0.986 38 Q CA 2.031 57.842 55.803 0.014 0.000 0.843 38 Q CB -0.335 28.377 28.738 -0.043 0.000 0.904 38 Q HN 0.384 nan 8.270 nan 0.000 0.420 39 E N -0.421 119.657 120.200 -0.203 0.000 2.106 39 E HA -0.155 4.196 4.350 0.002 0.000 0.192 39 E C 1.794 177.988 176.600 -0.676 0.000 0.984 39 E CA 0.855 56.960 56.400 -0.491 0.000 0.806 39 E CB -0.113 29.338 29.700 -0.415 0.000 0.750 39 E HN 0.363 nan 8.360 nan 0.000 0.458 40 A N 0.193 122.827 122.820 -0.310 0.000 1.902 40 A HA -0.165 4.156 4.320 0.002 0.000 0.217 40 A C 1.847 179.214 177.584 -0.362 0.000 1.181 40 A CA 1.223 53.100 52.037 -0.266 0.000 0.623 40 A CB -0.796 18.075 19.000 -0.216 0.000 0.818 40 A HN 0.347 nan 8.150 nan 0.000 0.443 41 F N 0.313 120.163 119.950 -0.166 0.000 2.325 41 F HA -0.068 4.460 4.527 0.001 0.000 0.299 41 F C 2.675 178.395 175.800 -0.134 0.000 1.090 41 F CA 1.621 59.567 58.000 -0.089 0.000 1.392 41 F CB -0.658 38.347 39.000 0.009 0.000 1.053 41 F HN 0.121 nan 8.300 nan 0.000 0.521 42 T N 0.094 114.570 114.554 -0.131 0.000 2.746 42 T HA -0.172 4.179 4.350 0.002 0.000 0.267 42 T C 1.679 176.320 174.700 -0.098 0.000 1.039 42 T CA 1.441 63.434 62.100 -0.178 0.000 1.142 42 T CB -0.396 68.242 68.868 -0.384 0.000 0.866 42 T HN 0.036 nan 8.240 nan 0.000 0.444 43 F N 0.965 120.869 119.950 -0.077 0.000 2.163 43 F HA 0.225 4.753 4.527 0.002 0.000 0.297 43 F C 2.131 177.818 175.800 -0.190 0.000 1.094 43 F CA -0.188 57.743 58.000 -0.115 0.000 1.290 43 F CB -1.311 37.614 39.000 -0.125 0.000 1.017 43 F HN 0.071 nan 8.300 nan 0.000 0.483 44 L N -0.174 120.949 121.223 -0.167 0.000 2.081 44 L HA -0.234 4.107 4.340 0.002 0.000 0.212 44 L C 2.469 179.073 176.870 -0.444 0.000 1.080 44 L CA 1.437 55.935 54.840 -0.569 0.000 0.754 44 L CB -0.491 40.843 42.059 -1.209 0.000 0.893 44 L HN 0.076 nan 8.230 nan 0.000 0.433 45 R N -0.973 119.471 120.500 -0.093 0.000 2.193 45 R HA -0.015 4.326 4.340 0.002 0.000 0.213 45 R C 2.092 178.452 176.300 0.099 0.000 1.055 45 R CA 0.520 56.708 56.100 0.146 0.000 0.995 45 R CB 0.022 30.451 30.300 0.215 0.000 0.893 45 R HN 0.236 nan 8.270 nan 0.000 0.459 46 R N 0.814 121.353 120.500 0.065 0.000 2.237 46 R HA 0.108 4.449 4.340 0.002 0.000 0.195 46 R C 0.541 176.866 176.300 0.041 0.000 0.956 46 R CA 0.574 56.714 56.100 0.066 0.000 1.029 46 R CB 0.152 30.505 30.300 0.088 0.000 0.972 46 R HN 0.435 nan 8.270 nan 0.000 0.493 47 E N 0.149 120.358 120.200 0.015 0.000 2.429 47 E HA 0.313 4.664 4.350 0.002 0.000 0.276 47 E C -1.189 175.393 176.600 -0.031 0.000 0.953 47 E CA -0.933 55.464 56.400 -0.005 0.000 0.787 47 E CB 1.818 31.508 29.700 -0.016 0.000 1.307 47 E HN -0.234 nan 8.360 nan 0.000 0.458 48 K N 2.090 122.479 120.400 -0.019 0.000 2.349 48 K HA 0.276 4.597 4.320 0.002 0.000 0.288 48 K C -0.891 175.686 176.600 -0.038 0.000 1.058 48 K CA -0.216 56.059 56.287 -0.021 0.000 0.953 48 K CB 0.346 32.846 32.500 -0.002 0.000 0.997 48 K HN 0.461 nan 8.250 nan 0.000 0.477 49 I N 5.099 125.630 120.570 -0.065 0.000 2.410 49 I HA 0.076 4.247 4.170 0.002 0.000 0.286 49 I C 0.427 176.510 176.117 -0.056 0.000 1.009 49 I CA -0.682 60.576 61.300 -0.070 0.000 1.111 49 I CB 1.794 39.722 38.000 -0.122 0.000 1.262 49 I HN 0.757 nan 8.210 nan 0.000 0.443 50 D N 4.828 125.210 120.400 -0.030 0.000 2.162 50 D HA 0.018 4.659 4.640 0.002 0.000 0.203 50 D C 0.209 176.468 176.300 -0.068 0.000 0.967 50 D CA 1.344 55.331 54.000 -0.023 0.000 0.840 50 D CB 0.749 41.561 40.800 0.021 0.000 0.972 50 D HN 0.187 nan 8.370 nan 0.000 0.482 51 L N 0.428 121.585 121.223 -0.111 0.000 2.455 51 L HA 0.360 4.701 4.340 0.002 0.000 0.264 51 L C -1.591 175.132 176.870 -0.245 0.000 0.968 51 L CA -0.722 53.987 54.840 -0.219 0.000 0.827 51 L CB 2.572 44.435 42.059 -0.327 0.000 1.317 51 L HN -0.346 nan 8.230 nan 0.000 0.407 52 V N 4.570 124.320 119.914 -0.273 0.000 2.540 52 V HA 0.501 4.622 4.120 0.002 0.000 0.302 52 V C -0.852 175.092 176.094 -0.249 0.000 1.035 52 V CA -0.363 61.822 62.300 -0.191 0.000 0.873 52 V CB 1.619 33.369 31.823 -0.121 0.000 0.992 52 V HN 0.544 nan 8.190 nan 0.000 0.428 53 F N 4.450 124.388 119.950 -0.019 0.000 2.404 53 F HA 0.625 5.152 4.527 0.001 0.000 0.354 53 F C 0.254 176.059 175.800 0.009 0.000 1.122 53 F CA -0.639 57.347 58.000 -0.023 0.000 1.080 53 F CB 1.878 40.861 39.000 -0.029 0.000 1.131 53 F HN 0.373 nan 8.300 nan 0.000 0.471 54 V N 0.347 120.375 119.914 0.191 0.000 2.555 54 V HA 0.545 4.666 4.120 0.002 0.000 0.302 54 V C -0.673 175.487 176.094 0.109 0.000 1.038 54 V CA -0.867 61.506 62.300 0.122 0.000 0.887 54 V CB 1.750 33.609 31.823 0.060 0.000 0.991 54 V HN 0.576 nan 8.190 nan 0.000 0.434 55 D N 3.055 123.528 120.400 0.122 0.000 2.317 55 D HA 0.483 5.124 4.640 0.002 0.000 0.252 55 D C -0.488 175.849 176.300 0.061 0.000 1.174 55 D CA 0.208 54.306 54.000 0.163 0.000 0.866 55 D CB 1.562 42.539 40.800 0.295 0.000 1.127 55 D HN 0.551 nan 8.370 nan 0.000 0.467 56 V N 5.431 125.408 119.914 0.106 0.000 2.628 56 V HA 0.564 4.686 4.120 0.002 0.000 0.306 56 V C 0.249 176.498 176.094 0.258 0.000 1.045 56 V CA -0.408 61.905 62.300 0.022 0.000 0.905 56 V CB 1.325 33.197 31.823 0.081 0.000 0.997 56 V HN 0.708 nan 8.190 nan 0.000 0.436 57 F N 1.266 121.304 119.950 0.148 0.000 2.093 57 F HA 0.205 4.733 4.527 0.002 0.000 0.443 57 F C 0.109 175.910 175.800 0.001 0.000 0.870 57 F CA -0.219 57.841 58.000 0.100 0.000 0.787 57 F CB -0.138 38.962 39.000 0.167 0.000 1.238 57 F HN 0.445 nan 8.300 nan 0.000 0.522 58 E N 3.414 123.447 120.200 -0.277 0.000 2.175 58 E HA 0.530 4.881 4.350 0.002 0.000 0.278 58 E C 0.819 177.363 176.600 -0.093 0.000 0.969 58 E CA 0.052 56.407 56.400 -0.075 0.000 0.796 58 E CB 1.148 30.814 29.700 -0.057 0.000 1.104 58 E HN 0.722 nan 8.360 nan 0.000 0.395 59 G N 3.897 112.686 108.800 -0.019 0.000 2.477 59 G HA2 -0.397 3.564 3.960 0.002 0.000 0.740 59 G HA3 -0.397 3.564 3.960 0.002 0.000 0.740 59 G C 0.571 175.459 174.900 -0.020 0.000 1.399 59 G CA 0.782 45.874 45.100 -0.013 0.000 0.902 59 G HN 0.767 nan 8.290 nan 0.000 0.507 60 E N 0.712 120.905 120.200 -0.011 0.000 2.474 60 E HA 0.003 4.354 4.350 0.002 0.000 0.194 60 E C 2.425 179.019 176.600 -0.011 0.000 1.041 60 E CA 0.931 57.328 56.400 -0.005 0.000 0.874 60 E CB -0.096 29.605 29.700 0.003 0.000 0.914 60 E HN 0.755 nan 8.360 nan 0.000 0.498 61 E N 0.330 120.516 120.200 -0.024 0.000 2.106 61 E HA -0.174 4.177 4.350 0.002 0.000 0.192 61 E C 1.989 178.571 176.600 -0.029 0.000 0.984 61 E CA 1.479 57.866 56.400 -0.021 0.000 0.806 61 E CB -0.227 29.457 29.700 -0.026 0.000 0.750 61 E HN 0.158 nan 8.360 nan 0.000 0.458 62 S N 1.447 117.104 115.700 -0.072 0.000 2.402 62 S HA -0.074 4.397 4.470 0.002 0.000 0.229 62 S C 2.119 176.709 174.600 -0.017 0.000 1.021 62 S CA 0.752 58.901 58.200 -0.084 0.000 0.974 62 S CB -0.559 62.535 63.200 -0.177 0.000 0.800 62 S HN 0.275 nan 8.310 nan 0.000 0.484 63 L N 1.358 122.580 121.223 -0.002 0.000 2.156 63 L HA 0.019 4.360 4.340 0.002 0.000 0.208 63 L C 2.510 179.400 176.870 0.033 0.000 1.095 63 L CA 0.840 55.694 54.840 0.025 0.000 0.770 63 L CB -0.740 41.334 42.059 0.026 0.000 0.914 63 L HN 0.305 nan 8.230 nan 0.000 0.439 64 N N 0.448 119.164 118.700 0.027 0.000 2.244 64 N HA -0.154 4.587 4.740 0.002 0.000 0.183 64 N C 1.849 177.402 175.510 0.072 0.000 1.016 64 N CA 1.047 54.120 53.050 0.038 0.000 0.866 64 N CB -0.139 38.361 38.487 0.022 0.000 0.980 64 N HN 0.189 nan 8.380 nan 0.000 0.430 65 L N 1.433 122.703 121.223 0.079 0.000 2.046 65 L HA 0.008 4.349 4.340 0.002 0.000 0.208 65 L C 1.958 178.906 176.870 0.130 0.000 1.077 65 L CA 1.207 56.130 54.840 0.138 0.000 0.747 65 L CB -0.508 41.614 42.059 0.104 0.000 0.896 65 L HN 0.053 nan 8.230 nan 0.000 0.432 66 I N -0.679 119.939 120.570 0.080 0.000 2.179 66 I HA -0.310 3.861 4.170 0.002 0.000 0.242 66 I C 2.653 178.819 176.117 0.082 0.000 1.088 66 I CA 1.359 62.700 61.300 0.068 0.000 1.357 66 I CB -0.390 37.643 38.000 0.055 0.000 1.051 66 I HN 0.259 nan 8.210 nan 0.000 0.409 67 R N 0.305 120.851 120.500 0.077 0.000 2.073 67 R HA -0.188 4.153 4.340 0.002 0.000 0.234 67 R C 2.468 178.825 176.300 0.096 0.000 1.134 67 R CA 1.433 57.575 56.100 0.069 0.000 0.952 67 R CB -0.515 29.814 30.300 0.049 0.000 0.850 67 R HN 0.325 nan 8.270 nan 0.000 0.433 68 R N 1.102 121.684 120.500 0.137 0.000 2.091 68 R HA -0.132 4.209 4.340 0.002 0.000 0.238 68 R C 2.265 178.752 176.300 0.311 0.000 1.136 68 R CA 1.519 57.739 56.100 0.200 0.000 0.959 68 R CB -0.260 30.190 30.300 0.250 0.000 0.856 68 R HN 0.198 nan 8.270 nan 0.000 0.437 69 I N 0.468 121.230 120.570 0.320 0.000 2.179 69 I HA -0.289 3.882 4.170 0.002 0.000 0.242 69 I C 2.474 178.728 176.117 0.229 0.000 1.088 69 I CA 1.062 62.534 61.300 0.287 0.000 1.357 69 I CB -0.282 37.772 38.000 0.090 0.000 1.051 69 I HN 0.158 nan 8.210 nan 0.000 0.409 70 R N 1.026 121.606 120.500 0.134 0.000 2.081 70 R HA -0.151 4.190 4.340 0.002 0.000 0.235 70 R C 2.035 178.372 176.300 0.061 0.000 1.131 70 R CA 1.411 57.564 56.100 0.088 0.000 0.960 70 R CB -0.653 29.682 30.300 0.058 0.000 0.856 70 R HN 0.553 nan 8.270 nan 0.000 0.436 71 E N 0.341 120.568 120.200 0.046 0.000 2.046 71 E HA -0.126 4.225 4.350 0.002 0.000 0.190 71 E C 1.903 178.456 176.600 -0.079 0.000 0.982 71 E CA 0.783 57.179 56.400 -0.006 0.000 0.800 71 E CB -0.053 29.643 29.700 -0.006 0.000 0.756 71 E HN 0.446 nan 8.360 nan 0.000 0.449 72 E N -0.203 119.917 120.200 -0.134 0.000 2.152 72 E HA -0.061 4.290 4.350 0.002 0.000 0.192 72 E C -0.163 175.940 176.600 -0.828 0.000 0.983 72 E CA 0.613 56.720 56.400 -0.488 0.000 0.818 72 E CB 0.188 29.542 29.700 -0.578 0.000 0.758 72 E HN 0.132 nan 8.360 nan 0.000 0.467 73 F N 0.221 120.209 119.950 0.063 0.000 2.686 73 F HA 0.228 4.756 4.527 0.002 0.000 0.365 73 F C -1.863 173.946 175.800 0.015 0.000 1.196 73 F CA -2.133 55.886 58.000 0.032 0.000 1.198 73 F CB 1.483 40.492 39.000 0.015 0.000 1.454 73 F HN -0.121 nan 8.300 nan 0.000 0.539 74 P HA -0.130 nan 4.420 nan 0.000 0.222 74 P C 0.429 177.769 177.300 0.068 0.000 1.147 74 P CA 1.311 64.450 63.100 0.066 0.000 0.790 74 P CB 0.459 32.177 31.700 0.030 0.000 0.780 75 D N -0.652 119.800 120.400 0.088 0.000 2.349 75 D HA 0.027 4.668 4.640 0.002 0.000 0.224 75 D C 0.218 176.548 176.300 0.050 0.000 1.029 75 D CA 0.701 54.738 54.000 0.062 0.000 0.879 75 D CB -0.303 40.535 40.800 0.064 0.000 0.906 75 D HN 0.131 nan 8.370 nan 0.000 0.528 76 T N 1.281 115.876 114.554 0.067 0.000 2.756 76 T HA 0.251 4.602 4.350 0.002 0.000 0.290 76 T C 0.370 175.068 174.700 -0.003 0.000 0.985 76 T CA -0.694 61.417 62.100 0.019 0.000 0.955 76 T CB 1.748 70.621 68.868 0.009 0.000 0.930 76 T HN -0.162 nan 8.240 nan 0.000 0.451 77 K N 1.955 122.329 120.400 -0.043 0.000 2.154 77 K HA 0.628 4.949 4.320 0.002 0.000 0.264 77 K C -0.624 175.912 176.600 -0.106 0.000 1.008 77 K CA -0.724 55.525 56.287 -0.063 0.000 0.937 77 K CB 1.166 33.618 32.500 -0.080 0.000 1.002 77 K HN 0.255 nan 8.250 nan 0.000 0.469 78 V N 1.135 120.994 119.914 -0.092 0.000 2.588 78 V HA 0.590 4.711 4.120 0.002 0.000 0.304 78 V C -0.763 175.266 176.094 -0.109 0.000 1.042 78 V CA -0.858 61.378 62.300 -0.106 0.000 0.877 78 V CB 1.620 33.422 31.823 -0.036 0.000 0.996 78 V HN 0.937 nan 8.190 nan 0.000 0.425 79 A N 3.829 126.548 122.820 -0.167 0.000 2.454 79 A HA 0.916 5.237 4.320 0.002 0.000 0.302 79 A C -0.991 176.636 177.584 0.071 0.000 1.079 79 A CA -0.619 51.375 52.037 -0.071 0.000 0.731 79 A CB 1.960 20.851 19.000 -0.181 0.000 1.299 79 A HN 0.620 nan 8.150 nan 0.000 0.413 80 V N 1.416 121.372 119.914 0.070 0.000 2.539 80 V HA 0.523 4.644 4.120 0.002 0.000 0.292 80 V C -0.681 175.365 176.094 -0.080 0.000 1.045 80 V CA -0.351 61.926 62.300 -0.039 0.000 0.945 80 V CB 1.314 32.986 31.823 -0.251 0.000 0.993 80 V HN 0.742 nan 8.190 nan 0.000 0.464 81 L N 5.197 126.384 121.223 -0.061 0.000 2.406 81 L HA 0.759 5.100 4.340 0.002 0.000 0.270 81 L C -0.264 176.561 176.870 -0.076 0.000 0.982 81 L CA 0.410 55.188 54.840 -0.104 0.000 0.843 81 L CB 1.656 43.624 42.059 -0.151 0.000 1.225 81 L HN 0.849 nan 8.230 nan 0.000 0.412 82 S N 2.920 118.550 115.700 -0.117 0.000 2.570 82 S HA 0.802 5.273 4.470 0.002 0.000 0.270 82 S C 0.326 174.908 174.600 -0.029 0.000 1.149 82 S CA -0.124 58.070 58.200 -0.010 0.000 0.837 82 S CB 1.511 64.759 63.200 0.081 0.000 1.124 82 S HN 0.763 nan 8.310 nan 0.000 0.465 83 A N 0.438 123.165 122.820 -0.155 0.000 2.072 83 A HA 0.353 4.674 4.320 0.002 0.000 0.216 83 A C -0.042 177.356 177.584 -0.310 0.000 1.156 83 A CA 0.492 52.342 52.037 -0.312 0.000 0.701 83 A CB -0.534 18.136 19.000 -0.551 0.000 0.816 83 A HN 0.753 nan 8.150 nan 0.000 0.458 84 Y N -1.285 119.091 120.300 0.126 0.000 2.308 84 Y HA 0.527 5.078 4.550 0.002 0.000 0.329 84 Y C 0.004 176.044 175.900 0.234 0.000 1.111 84 Y CA -0.892 57.298 58.100 0.152 0.000 1.179 84 Y CB 1.295 39.856 38.460 0.168 0.000 1.201 84 Y HN -0.075 nan 8.280 nan 0.000 0.483 85 V N 4.233 124.342 119.914 0.325 0.000 2.653 85 V HA 0.512 4.633 4.120 0.002 0.000 0.298 85 V C -1.835 174.336 176.094 0.129 0.000 1.097 85 V CA -0.443 62.013 62.300 0.259 0.000 0.908 85 V CB 1.474 33.437 31.823 0.234 0.000 1.024 85 V HN 0.948 nan 8.190 nan 0.000 0.435 86 D N 3.425 123.867 120.400 0.071 0.000 2.570 86 D HA 0.344 4.985 4.640 0.002 0.000 0.244 86 D C 0.677 176.952 176.300 -0.041 0.000 1.178 86 D CA -0.597 53.419 54.000 0.026 0.000 0.881 86 D CB 1.771 42.602 40.800 0.050 0.000 1.453 86 D HN 0.350 nan 8.370 nan 0.000 0.447 87 K N -0.070 120.308 120.400 -0.037 0.000 2.059 87 K HA -0.239 4.082 4.320 0.002 0.000 0.212 87 K C 0.678 177.243 176.600 -0.057 0.000 1.050 87 K CA 1.942 58.195 56.287 -0.057 0.000 0.927 87 K CB -0.192 32.290 32.500 -0.029 0.000 0.714 87 K HN 0.460 nan 8.250 nan 0.000 0.447 88 D N 0.626 121.012 120.400 -0.023 0.000 2.178 88 D HA -0.131 4.510 4.640 0.002 0.000 0.202 88 D C 2.030 178.331 176.300 0.002 0.000 0.974 88 D CA 0.836 54.831 54.000 -0.007 0.000 0.841 88 D CB -0.004 40.802 40.800 0.009 0.000 0.953 88 D HN 0.290 nan 8.370 nan 0.000 0.478 89 L N 0.535 121.763 121.223 0.010 0.000 2.056 89 L HA -0.118 4.223 4.340 0.002 0.000 0.207 89 L C 2.544 179.421 176.870 0.010 0.000 1.078 89 L CA 0.720 55.605 54.840 0.074 0.000 0.749 89 L CB -0.267 41.900 42.059 0.179 0.000 0.901 89 L HN 0.002 nan 8.230 nan 0.000 0.433 90 I N -0.152 120.268 120.570 -0.250 0.000 2.142 90 I HA -0.325 3.846 4.170 0.002 0.000 0.240 90 I C 2.465 178.523 176.117 -0.098 0.000 1.078 90 I CA 1.522 62.587 61.300 -0.392 0.000 1.343 90 I CB -0.292 37.419 38.000 -0.482 0.000 1.046 90 I HN 0.152 nan 8.210 nan 0.000 0.405 91 I N 1.071 121.600 120.570 -0.068 0.000 2.118 91 I HA -0.341 3.830 4.170 0.002 0.000 0.241 91 I C 2.293 178.418 176.117 0.014 0.000 1.070 91 I CA 1.580 62.869 61.300 -0.019 0.000 1.327 91 I CB -0.617 37.374 38.000 -0.016 0.000 1.034 91 I HN 0.335 nan 8.210 nan 0.000 0.405 92 N N 0.668 119.383 118.700 0.025 0.000 2.166 92 N HA -0.141 4.600 4.740 0.002 0.000 0.186 92 N C 2.030 177.578 175.510 0.065 0.000 1.019 92 N CA 1.820 54.895 53.050 0.042 0.000 0.856 92 N CB -0.426 38.086 38.487 0.042 0.000 0.993 92 N HN 0.438 nan 8.380 nan 0.000 0.426 93 S N 0.186 115.948 115.700 0.103 0.000 2.383 93 S HA -0.035 4.436 4.470 0.002 0.000 0.227 93 S C 2.191 176.856 174.600 0.109 0.000 1.026 93 S CA 0.868 59.149 58.200 0.136 0.000 0.981 93 S CB -0.714 62.639 63.200 0.255 0.000 0.818 93 S HN 0.034 nan 8.310 nan 0.000 0.472 94 V N 2.341 122.312 119.914 0.096 0.000 2.427 94 V HA -0.099 4.022 4.120 0.002 0.000 0.248 94 V C 2.618 178.741 176.094 0.049 0.000 1.051 94 V CA 1.776 64.119 62.300 0.071 0.000 1.048 94 V CB -0.716 31.140 31.823 0.055 0.000 0.666 94 V HN 0.471 nan 8.190 nan 0.000 0.456 95 K N 0.565 120.991 120.400 0.042 0.000 2.097 95 K HA -0.112 4.209 4.320 0.002 0.000 0.206 95 K C 2.208 178.828 176.600 0.034 0.000 1.049 95 K CA 1.459 57.766 56.287 0.032 0.000 0.933 95 K CB -0.376 32.140 32.500 0.026 0.000 0.717 95 K HN 0.476 nan 8.250 nan 0.000 0.442 96 A N 0.154 122.999 122.820 0.043 0.000 2.121 96 A HA 0.033 4.354 4.320 0.002 0.000 0.218 96 A C 1.538 179.148 177.584 0.042 0.000 1.154 96 A CA 1.507 53.569 52.037 0.043 0.000 0.679 96 A CB -0.205 18.825 19.000 0.050 0.000 0.795 96 A HN 0.473 nan 8.150 nan 0.000 0.458 97 G N -2.996 105.829 108.800 0.043 0.000 2.273 97 G HA2 0.252 4.214 3.960 0.002 0.000 0.162 97 G HA3 0.252 4.214 3.960 0.002 0.000 0.162 97 G C 0.306 175.228 174.900 0.036 0.000 1.006 97 G CA 0.018 45.140 45.100 0.037 0.000 0.704 97 G HN 1.373 nan 8.290 nan 0.000 0.487 98 A N 0.514 123.365 122.820 0.051 0.000 2.462 98 A HA 0.639 4.960 4.320 0.002 0.000 0.243 98 A C 1.721 179.333 177.584 0.048 0.000 1.076 98 A CA 0.680 52.749 52.037 0.053 0.000 0.773 98 A CB 0.738 19.797 19.000 0.097 0.000 1.010 98 A HN 1.479 nan 8.150 nan 0.000 0.493 99 V N -1.205 118.723 119.914 0.023 0.000 3.471 99 V HA 0.251 4.372 4.120 0.002 0.000 0.258 99 V C 0.381 176.498 176.094 0.039 0.000 1.192 99 V CA 1.064 63.375 62.300 0.018 0.000 1.116 99 V CB -0.498 31.316 31.823 -0.015 0.000 0.792 99 V HN 0.775 nan 8.190 nan 0.000 0.459 100 D N -1.720 118.720 120.400 0.066 0.000 2.615 100 D HA 0.404 5.045 4.640 0.002 0.000 0.267 100 D C -2.091 174.334 176.300 0.207 0.000 1.236 100 D CA -0.527 53.542 54.000 0.116 0.000 0.839 100 D CB 2.599 43.441 40.800 0.070 0.000 1.380 100 D HN 0.119 nan 8.370 nan 0.000 0.433 101 Y N 1.309 121.668 120.300 0.099 0.000 2.315 101 Y HA 0.525 5.076 4.550 0.003 0.000 0.324 101 Y C -1.235 174.750 175.900 0.141 0.000 1.062 101 Y CA -0.557 57.614 58.100 0.119 0.000 1.159 101 Y CB 0.780 39.299 38.460 0.098 0.000 1.145 101 Y HN 0.269 nan 8.280 nan 0.000 0.442 102 I N 6.973 127.596 120.570 0.089 0.000 2.433 102 I HA 0.360 4.531 4.170 0.002 0.000 0.292 102 I C -0.750 175.419 176.117 0.087 0.000 1.001 102 I CA -0.857 60.537 61.300 0.156 0.000 1.119 102 I CB 1.733 39.781 38.000 0.080 0.000 1.289 102 I HN 0.461 nan 8.210 nan 0.000 0.438 103 L N 6.029 127.357 121.223 0.175 0.000 2.371 103 L HA 0.404 4.745 4.340 0.002 0.000 0.272 103 L C 0.023 176.979 176.870 0.142 0.000 1.124 103 L CA -0.596 54.322 54.840 0.131 0.000 0.816 103 L CB 0.553 42.684 42.059 0.120 0.000 1.129 103 L HN 0.504 nan 8.230 nan 0.000 0.448 104 K N 3.507 123.943 120.400 0.059 0.000 2.182 104 K HA 0.430 4.751 4.320 0.002 0.000 0.262 104 K C -2.281 174.256 176.600 -0.105 0.000 0.957 104 K CA -1.634 54.642 56.287 -0.018 0.000 0.842 104 K CB 1.439 33.900 32.500 -0.064 0.000 1.099 104 K HN 0.382 nan 8.250 nan 0.000 0.438 105 P HA 0.121 nan 4.420 nan 0.000 0.275 105 P C -1.064 176.127 177.300 -0.182 0.000 1.227 105 P CA -0.279 62.653 63.100 -0.280 0.000 0.781 105 P CB 0.360 31.907 31.700 -0.254 0.000 0.906 106 F N -0.137 119.767 119.950 -0.078 0.000 2.556 106 F HA 0.659 5.187 4.527 0.002 0.000 0.327 106 F C 0.372 176.153 175.800 -0.032 0.000 1.059 106 F CA -1.865 56.108 58.000 -0.045 0.000 0.953 106 F CB 0.952 39.951 39.000 -0.003 0.000 1.227 106 F HN 0.081 nan 8.300 nan 0.000 0.478 107 R N 1.894 122.568 120.500 0.291 0.000 2.390 107 R HA 0.348 4.689 4.340 0.002 0.000 0.291 107 R C 0.965 177.468 176.300 0.339 0.000 1.070 107 R CA -0.541 55.682 56.100 0.205 0.000 1.014 107 R CB 1.078 31.463 30.300 0.143 0.000 1.007 107 R HN 0.824 nan 8.270 nan 0.000 0.466 108 L N 1.916 123.279 121.223 0.234 0.000 2.083 108 L HA -0.234 4.107 4.340 0.002 0.000 0.209 108 L C 1.847 178.783 176.870 0.110 0.000 1.083 108 L CA 1.342 56.302 54.840 0.199 0.000 0.752 108 L CB -0.506 41.620 42.059 0.111 0.000 0.899 108 L HN 0.760 nan 8.230 nan 0.000 0.433 109 D N -0.868 119.597 120.400 0.107 0.000 2.219 109 D HA -0.274 4.367 4.640 0.002 0.000 0.205 109 D C 2.053 178.407 176.300 0.089 0.000 0.970 109 D CA 1.052 55.099 54.000 0.079 0.000 0.851 109 D CB -0.543 40.301 40.800 0.074 0.000 0.943 109 D HN 0.384 nan 8.370 nan 0.000 0.488 110 Y N 0.846 121.157 120.300 0.018 0.000 2.163 110 Y HA -0.054 4.496 4.550 0.001 0.000 0.288 110 Y C 2.270 178.141 175.900 -0.048 0.000 1.136 110 Y CA 1.142 59.245 58.100 0.004 0.000 1.147 110 Y CB -0.559 37.919 38.460 0.030 0.000 0.987 110 Y HN 0.002 nan 8.280 nan 0.000 0.509 111 L N -0.075 121.093 121.223 -0.092 0.000 2.012 111 L HA -0.190 4.151 4.340 0.002 0.000 0.210 111 L C 2.329 179.033 176.870 -0.278 0.000 1.073 111 L CA 1.831 56.470 54.840 -0.335 0.000 0.748 111 L CB -1.147 40.557 42.059 -0.592 0.000 0.891 111 L HN 0.436 nan 8.230 nan 0.000 0.431 112 L N 0.112 121.232 121.223 -0.172 0.000 2.042 112 L HA -0.228 4.113 4.340 0.002 0.000 0.210 112 L C 2.473 179.273 176.870 -0.117 0.000 1.076 112 L CA 2.368 57.132 54.840 -0.127 0.000 0.749 112 L CB -0.897 41.145 42.059 -0.028 0.000 0.893 112 L HN 0.661 nan 8.230 nan 0.000 0.432 113 E N -1.413 118.710 120.200 -0.128 0.000 2.150 113 E HA -0.189 4.162 4.350 0.002 0.000 0.193 113 E C 2.043 178.537 176.600 -0.177 0.000 0.985 113 E CA 0.925 57.255 56.400 -0.117 0.000 0.814 113 E CB -0.389 29.253 29.700 -0.097 0.000 0.752 113 E HN 0.318 nan 8.360 nan 0.000 0.466 114 R N 0.741 121.056 120.500 -0.308 0.000 2.090 114 R HA 0.028 4.369 4.340 0.002 0.000 0.228 114 R C 2.400 178.598 176.300 -0.171 0.000 1.110 114 R CA 1.114 57.047 56.100 -0.279 0.000 0.973 114 R CB -0.828 29.230 30.300 -0.403 0.000 0.869 114 R HN 0.222 nan 8.270 nan 0.000 0.440 115 V N 1.664 121.466 119.914 -0.187 0.000 2.358 115 V HA -0.217 3.904 4.120 0.002 0.000 0.246 115 V C 2.296 178.313 176.094 -0.129 0.000 1.047 115 V CA 1.638 63.806 62.300 -0.220 0.000 1.035 115 V CB -0.378 31.199 31.823 -0.411 0.000 0.658 115 V HN 0.292 nan 8.190 nan 0.000 0.452 116 K N -0.042 120.332 120.400 -0.044 0.000 2.103 116 K HA -0.197 4.124 4.320 0.002 0.000 0.207 116 K C 2.206 178.829 176.600 0.038 0.000 1.048 116 K CA 1.414 57.759 56.287 0.096 0.000 0.930 116 K CB -0.187 32.372 32.500 0.099 0.000 0.716 116 K HN 0.426 nan 8.250 nan 0.000 0.444 117 K N 0.450 120.840 120.400 -0.017 0.000 2.155 117 K HA -0.036 4.285 4.320 0.002 0.000 0.203 117 K C 2.005 178.594 176.600 -0.018 0.000 1.052 117 K CA 0.918 57.194 56.287 -0.018 0.000 0.948 117 K CB 0.033 32.511 32.500 -0.037 0.000 0.728 117 K HN 0.118 nan 8.250 nan 0.000 0.448 118 I N 0.960 121.507 120.570 -0.038 0.000 2.277 118 I HA -0.118 4.053 4.170 0.002 0.000 0.243 118 I C 0.908 177.013 176.117 -0.020 0.000 1.094 118 I CA 0.648 61.920 61.300 -0.046 0.000 1.393 118 I CB 0.102 38.043 38.000 -0.100 0.000 1.078 118 I HN -0.005 nan 8.210 nan 0.000 0.417 119 I N 1.678 122.257 120.570 0.014 0.000 2.337 119 I HA 0.060 4.231 4.170 0.002 0.000 0.291 119 I C 0.897 177.051 176.117 0.062 0.000 1.046 119 I CA -0.345 60.992 61.300 0.061 0.000 1.324 119 I CB 0.835 38.938 38.000 0.173 0.000 1.409 119 I HN 0.197 nan 8.210 nan 0.000 0.494 120 S N 0.000 115.720 115.700 0.033 0.000 2.498 120 S HA 0.000 4.471 4.470 0.002 0.000 0.327 120 S CA 0.000 58.212 58.200 0.019 0.000 1.107 120 S CB 0.000 63.206 63.200 0.010 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517