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_A DATA FIRST_RESID 3 DATA SEQUENCE LTPTVXVVDE SRITFLAVKN ALEKDGFNVI WAKNEQEAFT FLRREKIDLV DATA SEQUENCE FVDVFEGEES LNLIRRIREE FPDTKVAVLS AYVDKDLIIN SVKAGAVDYI DATA SEQUENCE LKPFRLDYLL ERVKKIISS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.785 176.870 -0.141 0.000 1.165 3 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 3 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 4 T N 5.022 119.501 114.554 -0.124 0.000 2.893 4 T HA 0.587 4.964 4.350 0.044 0.000 0.324 4 T C -2.608 172.026 174.700 -0.110 0.000 1.082 4 T CA -0.984 61.016 62.100 -0.166 0.000 0.983 4 T CB 0.971 69.775 68.868 -0.106 0.000 1.005 4 T HN 0.370 nan 8.240 nan 0.000 0.475 5 P HA 0.311 nan 4.420 nan 0.000 0.275 5 P C -0.279 177.091 177.300 0.117 0.000 1.228 5 P CA -0.348 62.771 63.100 0.031 0.000 0.786 5 P CB 0.507 32.291 31.700 0.140 0.000 0.927 6 T N 1.905 116.501 114.554 0.071 0.000 2.799 6 T HA 0.415 4.791 4.350 0.044 0.000 0.286 6 T C 0.154 174.876 174.700 0.038 0.000 0.973 6 T CA -0.251 61.879 62.100 0.051 0.000 1.035 6 T CB 0.465 69.327 68.868 -0.009 0.000 0.932 6 T HN 0.008 nan 8.240 nan 0.000 0.469 10 V N 4.200 124.215 119.914 0.168 0.000 2.304 10 V HA 0.704 4.851 4.120 0.044 0.000 0.269 10 V C -0.442 175.727 176.094 0.125 0.000 1.036 10 V CA 0.050 62.417 62.300 0.112 0.000 0.840 10 V CB 1.214 33.075 31.823 0.064 0.000 1.036 10 V HN 0.897 nan 8.190 nan 0.000 0.466 11 D N 2.859 123.361 120.400 0.170 0.000 2.836 11 D HA 0.184 4.851 4.640 0.044 0.000 0.215 11 D C 0.510 176.937 176.300 0.212 0.000 1.255 11 D CA -0.421 53.633 54.000 0.090 0.000 0.822 11 D CB 2.497 43.362 40.800 0.110 0.000 1.656 11 D HN 0.295 nan 8.370 nan 0.000 0.511 12 E N 0.441 120.651 120.200 0.016 0.000 2.274 12 E HA -0.056 4.320 4.350 0.044 0.000 0.194 12 E C 0.511 177.269 176.600 0.263 0.000 0.996 12 E CA 0.472 56.944 56.400 0.119 0.000 0.840 12 E CB 0.101 29.819 29.700 0.030 0.000 0.772 12 E HN 0.248 nan 8.360 nan 0.000 0.491 13 S N 0.897 116.686 115.700 0.147 0.000 2.455 13 S HA 0.091 4.587 4.470 0.044 0.000 0.278 13 S C 1.010 175.622 174.600 0.020 0.000 1.216 13 S CA -0.338 57.910 58.200 0.081 0.000 1.055 13 S CB 0.878 64.058 63.200 -0.034 0.000 0.939 13 S HN 0.123 nan 8.310 nan 0.000 0.494 14 R N 3.745 124.202 120.500 -0.071 0.000 2.148 14 R HA -0.027 4.339 4.340 0.044 0.000 0.223 14 R C 1.312 177.409 176.300 -0.340 0.000 1.088 14 R CA 1.359 57.149 56.100 -0.517 0.000 0.985 14 R CB -0.245 29.826 30.300 -0.381 0.000 0.880 14 R HN 0.741 nan 8.270 nan 0.000 0.451 15 I N 0.442 120.892 120.570 -0.201 0.000 2.226 15 I HA -0.229 3.968 4.170 0.044 0.000 0.245 15 I C 2.182 178.162 176.117 -0.229 0.000 1.100 15 I CA 1.553 62.733 61.300 -0.200 0.000 1.374 15 I CB -0.633 37.270 38.000 -0.162 0.000 1.057 15 I HN 0.086 nan 8.210 nan 0.000 0.413 16 T N 0.738 115.182 114.554 -0.184 0.000 2.746 16 T HA -0.184 4.193 4.350 0.044 0.000 0.267 16 T C 1.756 176.391 174.700 -0.108 0.000 1.039 16 T CA 1.495 63.512 62.100 -0.139 0.000 1.142 16 T CB -0.497 68.332 68.868 -0.065 0.000 0.866 16 T HN 0.311 nan 8.240 nan 0.000 0.444 17 F N 2.150 121.887 119.950 -0.356 0.000 2.095 17 F HA -0.039 4.506 4.527 0.031 0.000 0.298 17 F C 1.842 177.461 175.800 -0.302 0.000 1.104 17 F CA 1.071 58.816 58.000 -0.425 0.000 1.232 17 F CB -0.759 37.617 39.000 -1.041 0.000 0.987 17 F HN 0.064 nan 8.300 nan 0.000 0.475 18 L N 0.075 120.895 121.223 -0.671 0.000 2.083 18 L HA -0.179 4.188 4.340 0.044 0.000 0.209 18 L C 2.847 179.469 176.870 -0.413 0.000 1.083 18 L CA 1.158 55.610 54.840 -0.647 0.000 0.752 18 L CB -1.379 40.445 42.059 -0.392 0.000 0.899 18 L HN 0.281 nan 8.230 nan 0.000 0.433 19 A N -0.073 122.578 122.820 -0.282 0.000 1.877 19 A HA -0.153 4.193 4.320 0.044 0.000 0.216 19 A C 2.343 179.926 177.584 -0.000 0.000 1.186 19 A CA 1.878 53.819 52.037 -0.158 0.000 0.620 19 A CB -0.870 17.949 19.000 -0.303 0.000 0.822 19 A HN 0.183 nan 8.150 nan 0.000 0.443 20 V N 0.332 120.250 119.914 0.005 0.000 2.343 20 V HA -0.286 3.860 4.120 0.044 0.000 0.247 20 V C 2.542 178.537 176.094 -0.165 0.000 1.051 20 V CA 2.438 64.683 62.300 -0.091 0.000 1.036 20 V CB -0.716 31.022 31.823 -0.142 0.000 0.654 20 V HN 0.703 nan 8.190 nan 0.000 0.451 21 K N 0.313 120.524 120.400 -0.314 0.000 2.026 21 K HA -0.216 4.130 4.320 0.044 0.000 0.208 21 K C 2.062 178.556 176.600 -0.176 0.000 1.048 21 K CA 1.850 57.954 56.287 -0.305 0.000 0.929 21 K CB -0.211 31.933 32.500 -0.592 0.000 0.713 21 K HN 0.446 nan 8.250 nan 0.000 0.439 22 N N 0.608 119.200 118.700 -0.179 0.000 2.166 22 N HA -0.153 4.613 4.740 0.044 0.000 0.186 22 N C 1.627 177.104 175.510 -0.054 0.000 1.019 22 N CA 1.389 54.376 53.050 -0.106 0.000 0.856 22 N CB -0.265 38.157 38.487 -0.109 0.000 0.993 22 N HN 0.319 nan 8.380 nan 0.000 0.426 23 A N 0.403 123.196 122.820 -0.044 0.000 2.014 23 A HA 0.073 4.419 4.320 0.044 0.000 0.218 23 A C 2.146 179.710 177.584 -0.034 0.000 1.163 23 A CA 0.743 52.765 52.037 -0.026 0.000 0.652 23 A CB -0.136 18.853 19.000 -0.018 0.000 0.808 23 A HN 0.201 nan 8.150 nan 0.000 0.449 24 L N -1.247 119.953 121.223 -0.039 0.000 2.577 24 L HA 0.044 4.410 4.340 0.044 0.000 0.225 24 L C 2.320 179.297 176.870 0.177 0.000 1.053 24 L CA 0.794 55.657 54.840 0.037 0.000 0.866 24 L CB -0.564 41.421 42.059 -0.123 0.000 1.132 24 L HN 0.563 nan 8.230 nan 0.000 0.486 25 E N 1.746 121.994 120.200 0.081 0.000 2.055 25 E HA -0.310 4.066 4.350 0.044 0.000 0.209 25 E C 1.695 178.337 176.600 0.071 0.000 1.036 25 E CA 1.727 58.171 56.400 0.074 0.000 0.849 25 E CB -0.406 29.301 29.700 0.011 0.000 0.767 25 E HN 0.311 nan 8.360 nan 0.000 0.461 26 K N 0.239 120.667 120.400 0.047 0.000 2.442 26 K HA -0.124 4.222 4.320 0.044 0.000 0.198 26 K C 0.739 177.365 176.600 0.043 0.000 1.044 26 K CA 1.269 57.575 56.287 0.032 0.000 0.948 26 K CB -0.083 32.427 32.500 0.018 0.000 0.762 26 K HN 0.228 nan 8.250 nan 0.000 0.472 27 D N -0.459 120.000 120.400 0.099 0.000 2.388 27 D HA 0.088 4.755 4.640 0.044 0.000 0.221 27 D C 0.122 176.410 176.300 -0.020 0.000 1.133 27 D CA 0.198 54.257 54.000 0.098 0.000 0.831 27 D CB 0.393 41.319 40.800 0.209 0.000 0.962 27 D HN 0.264 nan 8.370 nan 0.000 0.502 28 G N 0.372 109.134 108.800 -0.064 0.000 2.248 28 G HA2 -0.233 3.754 3.960 0.044 0.000 0.252 28 G HA3 -0.233 3.754 3.960 0.044 0.000 0.252 28 G C -0.308 174.320 174.900 -0.454 0.000 1.085 28 G CA -0.403 44.557 45.100 -0.234 0.000 0.845 28 G HN 0.239 nan 8.290 nan 0.000 0.494 29 F N -0.281 119.661 119.950 -0.013 0.000 2.551 29 F HA 0.588 5.071 4.527 -0.073 0.000 0.316 29 F C 0.171 175.967 175.800 -0.006 0.000 1.089 29 F CA -1.506 56.487 58.000 -0.012 0.000 0.915 29 F CB 2.139 41.133 39.000 -0.010 0.000 1.186 29 F HN 0.070 nan 8.300 nan 0.000 0.456 30 N N 2.186 120.990 118.700 0.173 0.000 2.462 30 N HA 0.453 5.219 4.740 0.044 0.000 0.242 30 N C -1.672 173.910 175.510 0.120 0.000 1.010 30 N CA -0.193 52.921 53.050 0.106 0.000 0.939 30 N CB 0.887 39.407 38.487 0.055 0.000 1.127 30 N HN 0.298 nan 8.380 nan 0.000 0.509 31 V N 5.335 125.327 119.914 0.129 0.000 2.394 31 V HA 0.461 4.608 4.120 0.044 0.000 0.282 31 V C 0.521 176.759 176.094 0.239 0.000 1.031 31 V CA -0.791 61.608 62.300 0.166 0.000 0.881 31 V CB 0.485 32.392 31.823 0.141 0.000 0.982 31 V HN 0.609 nan 8.190 nan 0.000 0.451 32 I N 0.659 121.314 120.570 0.142 0.000 2.740 32 I HA 0.731 4.927 4.170 0.044 0.000 0.303 32 I C -1.378 174.673 176.117 -0.109 0.000 1.044 32 I CA -0.822 60.456 61.300 -0.036 0.000 1.064 32 I CB 2.281 40.038 38.000 -0.405 0.000 1.249 32 I HN 0.651 nan 8.210 nan 0.000 0.433 33 W N 4.703 125.593 121.300 -0.683 0.000 2.529 33 W HA 0.794 5.474 4.660 0.033 0.000 0.321 33 W C -1.320 174.980 176.519 -0.365 0.000 1.047 33 W CA -1.287 55.582 57.345 -0.793 0.000 1.216 33 W CB 1.745 30.163 29.460 -1.737 0.000 1.357 33 W HN 0.732 nan 8.180 nan 0.000 0.489 34 A N 6.645 129.281 122.820 -0.306 0.000 2.332 34 A HA 0.333 4.679 4.320 0.044 0.000 0.300 34 A C 0.634 177.920 177.584 -0.496 0.000 1.153 34 A CA -0.684 51.167 52.037 -0.310 0.000 0.764 34 A CB 1.046 20.024 19.000 -0.038 0.000 1.174 34 A HN 0.754 nan 8.150 nan 0.000 0.467 35 K N 1.400 121.358 120.400 -0.737 0.000 2.365 35 K HA -0.035 4.311 4.320 0.044 0.000 0.199 35 K C 0.208 176.723 176.600 -0.141 0.000 1.045 35 K CA 1.386 57.370 56.287 -0.505 0.000 0.962 35 K CB -0.237 31.905 32.500 -0.597 0.000 0.759 35 K HN 0.731 nan 8.250 nan 0.000 0.469 36 N N -0.963 117.683 118.700 -0.091 0.000 3.039 36 N HA 0.065 4.831 4.740 0.044 0.000 0.257 36 N C -0.255 175.297 175.510 0.070 0.000 1.497 36 N CA -0.917 52.155 53.050 0.038 0.000 0.861 36 N CB 0.827 39.341 38.487 0.044 0.000 1.479 36 N HN -0.120 nan 8.380 nan 0.000 0.547 37 E N -0.691 119.591 120.200 0.136 0.000 2.085 37 E HA -0.243 4.133 4.350 0.044 0.000 0.194 37 E C 0.880 177.640 176.600 0.267 0.000 0.994 37 E CA 1.689 58.217 56.400 0.212 0.000 0.801 37 E CB -0.104 29.750 29.700 0.257 0.000 0.743 37 E HN 0.490 nan 8.360 nan 0.000 0.453 38 Q N 0.828 120.729 119.800 0.167 0.000 2.030 38 Q HA -0.182 4.185 4.340 0.044 0.000 0.204 38 Q C 1.894 177.954 176.000 0.100 0.000 0.986 38 Q CA 1.502 57.385 55.803 0.134 0.000 0.843 38 Q CB -0.180 28.588 28.738 0.050 0.000 0.904 38 Q HN 0.322 nan 8.270 nan 0.000 0.420 39 E N -0.071 120.147 120.200 0.030 0.000 2.110 39 E HA -0.157 4.219 4.350 0.044 0.000 0.193 39 E C 1.913 178.558 176.600 0.075 0.000 0.988 39 E CA 0.824 57.213 56.400 -0.019 0.000 0.804 39 E CB -0.190 29.469 29.700 -0.068 0.000 0.745 39 E HN 0.385 nan 8.360 nan 0.000 0.458 40 A N 0.774 123.637 122.820 0.070 0.000 1.883 40 A HA -0.179 4.167 4.320 0.044 0.000 0.217 40 A C 1.854 179.376 177.584 -0.104 0.000 1.186 40 A CA 1.267 53.296 52.037 -0.013 0.000 0.624 40 A CB -0.727 18.181 19.000 -0.154 0.000 0.822 40 A HN 0.184 nan 8.150 nan 0.000 0.444 41 F N 0.879 120.858 119.950 0.047 0.000 2.325 41 F HA -0.098 4.464 4.527 0.058 0.000 0.299 41 F C 2.879 178.686 175.800 0.012 0.000 1.090 41 F CA 1.653 59.681 58.000 0.045 0.000 1.392 41 F CB -0.626 38.422 39.000 0.080 0.000 1.053 41 F HN 0.389 nan 8.300 nan 0.000 0.521 42 T N -2.370 112.245 114.554 0.101 0.000 2.788 42 T HA -0.222 4.154 4.350 0.044 0.000 0.268 42 T C 1.905 176.539 174.700 -0.110 0.000 1.044 42 T CA 1.188 63.260 62.100 -0.047 0.000 1.139 42 T CB -0.909 67.844 68.868 -0.192 0.000 0.867 42 T HN 0.098 nan 8.240 nan 0.000 0.454 43 F N 1.431 121.345 119.950 -0.060 0.000 2.128 43 F HA 0.304 4.868 4.527 0.062 0.000 0.295 43 F C 2.267 177.975 175.800 -0.153 0.000 1.100 43 F CA 0.361 58.301 58.000 -0.100 0.000 1.260 43 F CB -0.612 38.312 39.000 -0.126 0.000 1.009 43 F HN 0.086 nan 8.300 nan 0.000 0.476 44 L N -0.566 120.616 121.223 -0.068 0.000 2.191 44 L HA -0.191 4.175 4.340 0.044 0.000 0.212 44 L C 2.267 179.009 176.870 -0.213 0.000 1.103 44 L CA 1.214 55.800 54.840 -0.423 0.000 0.769 44 L CB -0.466 41.057 42.059 -0.893 0.000 0.908 44 L HN 0.035 nan 8.230 nan 0.000 0.438 45 R N -0.698 119.838 120.500 0.060 0.000 2.299 45 R HA 0.016 4.382 4.340 0.044 0.000 0.197 45 R C 1.931 178.292 176.300 0.103 0.000 0.971 45 R CA 0.445 56.652 56.100 0.178 0.000 1.030 45 R CB 0.157 30.566 30.300 0.182 0.000 0.932 45 R HN 0.369 nan 8.270 nan 0.000 0.477 46 R N -0.087 120.448 120.500 0.059 0.000 2.257 46 R HA 0.071 4.437 4.340 0.044 0.000 0.195 46 R C 0.044 176.381 176.300 0.061 0.000 0.921 46 R CA 0.385 56.518 56.100 0.054 0.000 1.069 46 R CB 0.709 31.026 30.300 0.030 0.000 1.115 46 R HN 0.209 nan 8.270 nan 0.000 0.571 47 E N 0.940 121.173 120.200 0.056 0.000 2.340 47 E HA 0.315 4.691 4.350 0.044 0.000 0.273 47 E C -1.157 175.435 176.600 -0.014 0.000 0.891 47 E CA -1.078 55.345 56.400 0.039 0.000 0.757 47 E CB 1.549 31.287 29.700 0.063 0.000 1.231 47 E HN -0.333 nan 8.360 nan 0.000 0.439 48 K N 2.331 122.729 120.400 -0.003 0.000 2.412 48 K HA 0.272 4.618 4.320 0.044 0.000 0.281 48 K C -0.079 176.489 176.600 -0.053 0.000 1.027 48 K CA -0.259 56.016 56.287 -0.020 0.000 0.989 48 K CB 0.382 32.891 32.500 0.014 0.000 0.935 48 K HN 0.496 nan 8.250 nan 0.000 0.475 49 I N 3.035 123.548 120.570 -0.095 0.000 2.406 49 I HA 0.109 4.305 4.170 0.044 0.000 0.290 49 I C 1.095 177.167 176.117 -0.074 0.000 0.999 49 I CA -0.384 60.853 61.300 -0.105 0.000 1.124 49 I CB 1.520 39.415 38.000 -0.174 0.000 1.289 49 I HN 0.518 nan 8.210 nan 0.000 0.441 50 D N 3.971 124.342 120.400 -0.049 0.000 2.162 50 D HA 0.000 4.666 4.640 0.044 0.000 0.203 50 D C 0.312 176.567 176.300 -0.075 0.000 0.967 50 D CA 1.370 55.349 54.000 -0.034 0.000 0.840 50 D CB 0.842 41.647 40.800 0.008 0.000 0.972 50 D HN 0.214 nan 8.370 nan 0.000 0.482 51 L N 0.522 121.673 121.223 -0.120 0.000 2.482 51 L HA 0.338 4.704 4.340 0.044 0.000 0.263 51 L C -1.585 175.124 176.870 -0.268 0.000 0.957 51 L CA -0.674 54.031 54.840 -0.225 0.000 0.836 51 L CB 2.477 44.350 42.059 -0.310 0.000 1.324 51 L HN -0.348 nan 8.230 nan 0.000 0.406 52 V N 4.673 124.408 119.914 -0.297 0.000 2.540 52 V HA 0.515 4.662 4.120 0.044 0.000 0.302 52 V C -0.804 175.117 176.094 -0.289 0.000 1.035 52 V CA -0.381 61.781 62.300 -0.229 0.000 0.873 52 V CB 1.672 33.401 31.823 -0.158 0.000 0.992 52 V HN 0.553 nan 8.190 nan 0.000 0.428 53 F N 3.432 123.346 119.950 -0.060 0.000 2.415 53 F HA 0.617 5.189 4.527 0.076 0.000 0.348 53 F C 0.146 175.931 175.800 -0.025 0.000 1.119 53 F CA -0.540 57.426 58.000 -0.057 0.000 1.069 53 F CB 1.832 40.792 39.000 -0.067 0.000 1.124 53 F HN 0.154 nan 8.300 nan 0.000 0.472 54 V N 3.089 123.106 119.914 0.171 0.000 2.448 54 V HA 0.205 4.351 4.120 0.044 0.000 0.295 54 V C -0.658 175.507 176.094 0.119 0.000 1.025 54 V CA -0.946 61.431 62.300 0.129 0.000 0.859 54 V CB 1.808 33.694 31.823 0.105 0.000 0.988 54 V HN 0.558 nan 8.190 nan 0.000 0.431 55 D N 3.351 123.814 120.400 0.105 0.000 2.343 55 D HA 0.084 4.750 4.640 0.044 0.000 0.255 55 D C 0.356 176.823 176.300 0.278 0.000 1.187 55 D CA 0.162 54.201 54.000 0.064 0.000 0.875 55 D CB 1.887 42.582 40.800 -0.175 0.000 1.136 55 D HN 0.274 nan 8.370 nan 0.000 0.469 56 V N 6.691 126.749 119.914 0.240 0.000 3.416 56 V HA 0.056 4.202 4.120 0.044 0.000 0.334 56 V C 1.274 177.600 176.094 0.386 0.000 1.271 56 V CA 0.088 62.561 62.300 0.288 0.000 1.274 56 V CB -1.561 30.372 31.823 0.184 0.000 1.153 56 V HN 0.595 nan 8.190 nan 0.000 0.433 57 F N 0.312 120.332 119.950 0.118 0.000 2.095 57 F HA -0.138 4.415 4.527 0.043 0.000 0.298 57 F C 1.718 177.580 175.800 0.103 0.000 1.104 57 F CA 1.515 59.599 58.000 0.141 0.000 1.232 57 F CB -0.487 38.593 39.000 0.133 0.000 0.987 57 F HN 0.246 nan 8.300 nan 0.000 0.475 58 E N 1.486 121.322 120.200 -0.607 0.000 2.461 58 E HA 0.168 4.544 4.350 0.044 0.000 0.196 58 E C 1.610 178.105 176.600 -0.175 0.000 1.129 58 E CA 0.200 56.287 56.400 -0.523 0.000 0.902 58 E CB -0.416 28.864 29.700 -0.700 0.000 0.963 58 E HN 0.699 nan 8.360 nan 0.000 0.503 59 G N 2.463 111.235 108.800 -0.046 0.000 2.596 59 G HA2 -0.493 3.493 3.960 0.044 0.000 0.304 59 G HA3 -0.493 3.493 3.960 0.044 0.000 0.304 59 G C 0.908 175.818 174.900 0.016 0.000 1.189 59 G CA 0.609 45.711 45.100 0.004 0.000 0.986 59 G HN 0.405 nan 8.290 nan 0.000 0.548 60 E N 0.435 120.638 120.200 0.005 0.000 2.209 60 E HA -0.085 4.291 4.350 0.044 0.000 0.196 60 E C 2.186 178.795 176.600 0.016 0.000 0.993 60 E CA 2.133 58.543 56.400 0.016 0.000 0.819 60 E CB -0.262 29.443 29.700 0.008 0.000 0.745 60 E HN 0.538 nan 8.360 nan 0.000 0.477 61 E N -0.288 119.906 120.200 -0.010 0.000 2.106 61 E HA -0.081 4.295 4.350 0.044 0.000 0.192 61 E C 1.886 178.508 176.600 0.037 0.000 0.984 61 E CA 1.565 57.963 56.400 -0.004 0.000 0.806 61 E CB -0.475 29.194 29.700 -0.053 0.000 0.750 61 E HN 0.192 nan 8.360 nan 0.000 0.458 62 S N 0.019 115.743 115.700 0.041 0.000 2.368 62 S HA -0.055 4.442 4.470 0.044 0.000 0.224 62 S C 1.891 176.556 174.600 0.108 0.000 1.029 62 S CA 1.023 59.287 58.200 0.107 0.000 0.988 62 S CB -0.260 63.030 63.200 0.150 0.000 0.838 62 S HN 0.267 nan 8.310 nan 0.000 0.462 63 L N 1.954 123.231 121.223 0.090 0.000 2.093 63 L HA -0.112 4.254 4.340 0.044 0.000 0.208 63 L C 2.584 179.505 176.870 0.084 0.000 1.085 63 L CA 0.953 55.846 54.840 0.088 0.000 0.755 63 L CB -0.609 41.495 42.059 0.075 0.000 0.904 63 L HN 0.385 nan 8.230 nan 0.000 0.435 64 N N 0.862 119.607 118.700 0.075 0.000 2.120 64 N HA -0.216 4.551 4.740 0.044 0.000 0.188 64 N C 1.982 177.560 175.510 0.113 0.000 1.024 64 N CA 1.412 54.507 53.050 0.075 0.000 0.852 64 N CB 0.023 38.543 38.487 0.055 0.000 1.003 64 N HN 0.205 nan 8.380 nan 0.000 0.424 65 L N 1.509 122.814 121.223 0.136 0.000 2.017 65 L HA -0.008 4.358 4.340 0.044 0.000 0.208 65 L C 2.247 179.223 176.870 0.176 0.000 1.073 65 L CA 1.261 56.220 54.840 0.198 0.000 0.745 65 L CB -0.696 41.477 42.059 0.190 0.000 0.894 65 L HN 0.154 nan 8.230 nan 0.000 0.432 66 I N -0.619 120.027 120.570 0.128 0.000 2.163 66 I HA -0.330 3.867 4.170 0.044 0.000 0.243 66 I C 2.674 178.856 176.117 0.108 0.000 1.085 66 I CA 1.432 62.794 61.300 0.102 0.000 1.347 66 I CB -0.378 37.676 38.000 0.090 0.000 1.044 66 I HN 0.272 nan 8.210 nan 0.000 0.408 67 R N 0.139 120.702 120.500 0.105 0.000 2.092 67 R HA -0.159 4.208 4.340 0.044 0.000 0.231 67 R C 2.458 178.828 176.300 0.117 0.000 1.119 67 R CA 1.184 57.340 56.100 0.093 0.000 0.970 67 R CB -0.330 30.013 30.300 0.072 0.000 0.864 67 R HN 0.324 nan 8.270 nan 0.000 0.440 68 R N 1.026 121.624 120.500 0.163 0.000 2.075 68 R HA -0.082 4.285 4.340 0.044 0.000 0.232 68 R C 2.150 178.637 176.300 0.311 0.000 1.126 68 R CA 1.280 57.510 56.100 0.217 0.000 0.963 68 R CB -0.175 30.291 30.300 0.276 0.000 0.858 68 R HN 0.159 nan 8.270 nan 0.000 0.435 69 I N 0.624 121.387 120.570 0.321 0.000 2.179 69 I HA -0.279 3.917 4.170 0.044 0.000 0.242 69 I C 2.363 178.633 176.117 0.254 0.000 1.088 69 I CA 1.071 62.556 61.300 0.310 0.000 1.357 69 I CB -0.256 37.811 38.000 0.112 0.000 1.051 69 I HN 0.158 nan 8.210 nan 0.000 0.409 70 R N 1.180 121.772 120.500 0.153 0.000 2.096 70 R HA -0.185 4.181 4.340 0.044 0.000 0.235 70 R C 2.048 178.395 176.300 0.078 0.000 1.127 70 R CA 1.766 57.928 56.100 0.105 0.000 0.968 70 R CB -0.721 29.623 30.300 0.073 0.000 0.861 70 R HN 0.650 nan 8.270 nan 0.000 0.440 71 E N 0.475 120.715 120.200 0.068 0.000 2.076 71 E HA -0.122 4.255 4.350 0.044 0.000 0.190 71 E C 1.447 178.019 176.600 -0.046 0.000 0.979 71 E CA 0.871 57.282 56.400 0.017 0.000 0.807 71 E CB -0.208 29.501 29.700 0.015 0.000 0.761 71 E HN 0.361 nan 8.360 nan 0.000 0.454 72 E N -0.325 119.831 120.200 -0.073 0.000 2.216 72 E HA 0.014 4.391 4.350 0.044 0.000 0.192 72 E C -0.247 175.907 176.600 -0.742 0.000 0.988 72 E CA 0.500 56.673 56.400 -0.379 0.000 0.834 72 E CB 0.181 29.661 29.700 -0.367 0.000 0.772 72 E HN 0.250 nan 8.360 nan 0.000 0.479 73 F N 0.296 120.287 119.950 0.068 0.000 2.646 73 F HA 0.229 4.789 4.527 0.055 0.000 0.336 73 F C -1.887 173.926 175.800 0.023 0.000 1.437 73 F CA -2.035 55.990 58.000 0.041 0.000 1.142 73 F CB 1.377 40.397 39.000 0.032 0.000 1.530 73 F HN -0.106 nan 8.300 nan 0.000 0.591 74 P HA -0.183 nan 4.420 nan 0.000 0.220 74 P C 0.543 177.884 177.300 0.068 0.000 1.144 74 P CA 1.509 64.650 63.100 0.068 0.000 0.800 74 P CB 0.460 32.179 31.700 0.030 0.000 0.772 75 D N -0.857 119.596 120.400 0.087 0.000 2.340 75 D HA 0.025 4.692 4.640 0.044 0.000 0.220 75 D C 0.311 176.642 176.300 0.052 0.000 1.039 75 D CA 0.609 54.646 54.000 0.062 0.000 0.866 75 D CB -0.164 40.673 40.800 0.062 0.000 0.913 75 D HN 0.153 nan 8.370 nan 0.000 0.523 76 T N 1.385 115.983 114.554 0.073 0.000 2.771 76 T HA 0.240 4.616 4.350 0.044 0.000 0.291 76 T C 0.450 175.147 174.700 -0.004 0.000 0.954 76 T CA -0.476 61.639 62.100 0.024 0.000 1.045 76 T CB 1.696 70.581 68.868 0.028 0.000 0.917 76 T HN -0.155 nan 8.240 nan 0.000 0.484 77 K N 2.030 122.402 120.400 -0.048 0.000 2.144 77 K HA 0.622 4.968 4.320 0.044 0.000 0.270 77 K C -0.719 175.809 176.600 -0.119 0.000 1.005 77 K CA -0.704 55.540 56.287 -0.071 0.000 0.932 77 K CB 1.221 33.667 32.500 -0.089 0.000 1.021 77 K HN 0.269 nan 8.250 nan 0.000 0.462 78 V N 1.405 121.258 119.914 -0.102 0.000 2.656 78 V HA 0.666 4.813 4.120 0.044 0.000 0.307 78 V C -0.753 175.267 176.094 -0.123 0.000 1.051 78 V CA -0.883 61.344 62.300 -0.120 0.000 0.893 78 V CB 1.654 33.453 31.823 -0.040 0.000 0.999 78 V HN 0.934 nan 8.190 nan 0.000 0.426 79 A N 3.634 126.343 122.820 -0.185 0.000 2.454 79 A HA 0.922 5.268 4.320 0.044 0.000 0.302 79 A C -1.056 176.563 177.584 0.058 0.000 1.079 79 A CA -0.612 51.373 52.037 -0.087 0.000 0.731 79 A CB 1.991 20.860 19.000 -0.218 0.000 1.299 79 A HN 0.618 nan 8.150 nan 0.000 0.413 80 V N 1.762 121.720 119.914 0.073 0.000 2.612 80 V HA 0.492 4.639 4.120 0.044 0.000 0.301 80 V C -0.321 175.719 176.094 -0.090 0.000 1.046 80 V CA -0.354 61.934 62.300 -0.021 0.000 0.946 80 V CB 1.415 33.130 31.823 -0.181 0.000 1.003 80 V HN 0.713 nan 8.190 nan 0.000 0.459 81 L N 3.535 124.704 121.223 -0.091 0.000 2.356 81 L HA 0.697 5.063 4.340 0.044 0.000 0.277 81 L C -0.300 176.478 176.870 -0.153 0.000 0.996 81 L CA 0.003 54.767 54.840 -0.127 0.000 0.822 81 L CB 1.936 43.946 42.059 -0.082 0.000 1.256 81 L HN 0.725 nan 8.230 nan 0.000 0.413 82 S N 1.195 116.788 115.700 -0.178 0.000 2.556 82 S HA 0.660 5.156 4.470 0.044 0.000 0.271 82 S C 0.361 174.915 174.600 -0.077 0.000 1.135 82 S CA 0.172 58.320 58.200 -0.086 0.000 0.858 82 S CB 2.028 65.184 63.200 -0.073 0.000 1.114 82 S HN 0.657 nan 8.310 nan 0.000 0.468 83 A N 1.918 124.620 122.820 -0.197 0.000 2.169 83 A HA 0.374 4.720 4.320 0.044 0.000 0.212 83 A C -0.423 176.833 177.584 -0.547 0.000 1.153 83 A CA 0.693 52.448 52.037 -0.470 0.000 0.756 83 A CB -0.258 18.282 19.000 -0.766 0.000 0.813 83 A HN 0.729 nan 8.150 nan 0.000 0.471 84 Y N -1.170 119.201 120.300 0.118 0.000 2.462 84 Y HA 0.518 5.094 4.550 0.043 0.000 0.346 84 Y C -0.260 175.781 175.900 0.234 0.000 0.976 84 Y CA -1.763 56.421 58.100 0.139 0.000 1.044 84 Y CB 1.573 40.105 38.460 0.120 0.000 1.230 84 Y HN 0.025 nan 8.280 nan 0.000 0.455 85 V N -0.658 119.453 119.914 0.328 0.000 2.435 85 V HA 0.801 4.947 4.120 0.044 0.000 0.290 85 V C -1.205 174.966 176.094 0.128 0.000 1.030 85 V CA -0.500 61.949 62.300 0.248 0.000 0.881 85 V CB 1.507 33.423 31.823 0.155 0.000 0.983 85 V HN 0.861 nan 8.190 nan 0.000 0.445 86 D N 2.359 122.773 120.400 0.024 0.000 2.927 86 D HA 0.285 4.951 4.640 0.044 0.000 0.219 86 D C 0.630 176.877 176.300 -0.088 0.000 1.248 86 D CA -0.603 53.396 54.000 -0.001 0.000 0.861 86 D CB 2.546 43.373 40.800 0.046 0.000 1.677 86 D HN 0.638 nan 8.370 nan 0.000 0.511 87 K N 2.144 122.506 120.400 -0.064 0.000 2.020 87 K HA -0.205 4.142 4.320 0.044 0.000 0.212 87 K C 0.711 177.270 176.600 -0.069 0.000 1.050 87 K CA 1.796 58.037 56.287 -0.076 0.000 0.929 87 K CB 0.043 32.518 32.500 -0.041 0.000 0.714 87 K HN 0.499 nan 8.250 nan 0.000 0.443 88 D N 0.658 121.037 120.400 -0.034 0.000 2.144 88 D HA -0.139 4.527 4.640 0.044 0.000 0.200 88 D C 2.076 178.376 176.300 -0.001 0.000 0.978 88 D CA 1.014 55.006 54.000 -0.014 0.000 0.833 88 D CB -0.058 40.742 40.800 -0.000 0.000 0.961 88 D HN 0.276 nan 8.370 nan 0.000 0.470 89 L N 0.633 121.861 121.223 0.008 0.000 2.083 89 L HA -0.144 4.222 4.340 0.044 0.000 0.209 89 L C 2.565 179.464 176.870 0.048 0.000 1.083 89 L CA 0.675 55.565 54.840 0.084 0.000 0.752 89 L CB -0.286 41.883 42.059 0.183 0.000 0.899 89 L HN 0.015 nan 8.230 nan 0.000 0.433 90 I N -0.171 120.280 120.570 -0.198 0.000 2.142 90 I HA -0.319 3.877 4.170 0.044 0.000 0.240 90 I C 2.456 178.540 176.117 -0.054 0.000 1.078 90 I CA 1.517 62.634 61.300 -0.304 0.000 1.343 90 I CB -0.239 37.505 38.000 -0.428 0.000 1.046 90 I HN 0.142 nan 8.210 nan 0.000 0.405 91 I N 1.004 121.548 120.570 -0.043 0.000 2.118 91 I HA -0.357 3.840 4.170 0.044 0.000 0.241 91 I C 2.238 178.373 176.117 0.030 0.000 1.070 91 I CA 1.567 62.865 61.300 -0.003 0.000 1.327 91 I CB -0.633 37.364 38.000 -0.006 0.000 1.034 91 I HN 0.335 nan 8.210 nan 0.000 0.405 92 N N 0.441 119.166 118.700 0.041 0.000 2.223 92 N HA -0.124 4.642 4.740 0.044 0.000 0.185 92 N C 2.006 177.568 175.510 0.086 0.000 1.016 92 N CA 1.330 54.416 53.050 0.059 0.000 0.863 92 N CB -0.307 38.216 38.487 0.059 0.000 0.983 92 N HN 0.261 nan 8.380 nan 0.000 0.429 93 S N 0.430 116.206 115.700 0.127 0.000 2.356 93 S HA -0.041 4.456 4.470 0.044 0.000 0.223 93 S C 2.256 176.929 174.600 0.123 0.000 1.032 93 S CA 0.744 59.042 58.200 0.164 0.000 1.005 93 S CB -0.207 63.171 63.200 0.297 0.000 0.867 93 S HN 0.081 nan 8.310 nan 0.000 0.449 94 V N 1.937 121.915 119.914 0.106 0.000 2.343 94 V HA -0.158 3.988 4.120 0.044 0.000 0.247 94 V C 2.247 178.375 176.094 0.057 0.000 1.051 94 V CA 1.539 63.885 62.300 0.076 0.000 1.036 94 V CB -0.547 31.311 31.823 0.058 0.000 0.654 94 V HN 0.401 nan 8.190 nan 0.000 0.451 95 K N 0.257 120.688 120.400 0.052 0.000 2.152 95 K HA -0.128 4.218 4.320 0.044 0.000 0.206 95 K C 2.175 178.802 176.600 0.046 0.000 1.048 95 K CA 1.454 57.766 56.287 0.041 0.000 0.933 95 K CB -0.341 32.181 32.500 0.036 0.000 0.721 95 K HN 0.493 nan 8.250 nan 0.000 0.447 96 A N -0.093 122.762 122.820 0.057 0.000 2.119 96 A HA 0.063 4.410 4.320 0.044 0.000 0.217 96 A C 1.506 179.125 177.584 0.058 0.000 1.153 96 A CA 1.451 53.524 52.037 0.060 0.000 0.692 96 A CB -0.078 18.966 19.000 0.073 0.000 0.799 96 A HN 0.457 nan 8.150 nan 0.000 0.458 97 G N -2.929 105.904 108.800 0.055 0.000 2.273 97 G HA2 0.262 4.248 3.960 0.044 0.000 0.162 97 G HA3 0.262 4.248 3.960 0.044 0.000 0.162 97 G C 0.317 175.242 174.900 0.042 0.000 1.006 97 G CA 0.022 45.150 45.100 0.046 0.000 0.704 97 G HN 1.323 nan 8.290 nan 0.000 0.487 98 A N 0.462 123.316 122.820 0.057 0.000 2.407 98 A HA 0.667 5.013 4.320 0.044 0.000 0.248 98 A C 1.601 179.213 177.584 0.047 0.000 1.082 98 A CA 0.650 52.719 52.037 0.054 0.000 0.785 98 A CB 0.872 19.930 19.000 0.096 0.000 1.020 98 A HN 1.502 nan 8.150 nan 0.000 0.489 99 V N -1.680 118.247 119.914 0.022 0.000 3.578 99 V HA 0.350 4.496 4.120 0.044 0.000 0.290 99 V C 0.078 176.192 176.094 0.034 0.000 1.376 99 V CA 0.667 62.977 62.300 0.017 0.000 1.083 99 V CB -0.447 31.368 31.823 -0.013 0.000 0.911 99 V HN 0.761 nan 8.190 nan 0.000 0.433 100 D N -1.171 119.268 120.400 0.064 0.000 2.648 100 D HA 0.377 5.043 4.640 0.044 0.000 0.244 100 D C -2.153 174.267 176.300 0.201 0.000 1.244 100 D CA -0.398 53.667 54.000 0.109 0.000 0.772 100 D CB 2.502 43.337 40.800 0.058 0.000 1.379 100 D HN 0.149 nan 8.370 nan 0.000 0.428 101 Y N 1.828 122.180 120.300 0.086 0.000 2.322 101 Y HA 0.573 5.150 4.550 0.045 0.000 0.324 101 Y C -1.187 174.786 175.900 0.123 0.000 1.027 101 Y CA -0.588 57.576 58.100 0.107 0.000 1.179 101 Y CB 0.839 39.355 38.460 0.093 0.000 1.136 101 Y HN 0.297 nan 8.280 nan 0.000 0.449 102 I N 6.890 127.524 120.570 0.108 0.000 2.433 102 I HA 0.274 4.470 4.170 0.044 0.000 0.292 102 I C -0.972 175.199 176.117 0.091 0.000 1.001 102 I CA -1.127 60.262 61.300 0.149 0.000 1.119 102 I CB 1.854 39.873 38.000 0.033 0.000 1.289 102 I HN 0.488 nan 8.210 nan 0.000 0.438 103 L N 7.822 129.157 121.223 0.185 0.000 2.380 103 L HA 0.320 4.686 4.340 0.044 0.000 0.273 103 L C -0.168 176.790 176.870 0.146 0.000 1.138 103 L CA 0.313 55.235 54.840 0.136 0.000 0.832 103 L CB 0.331 42.466 42.059 0.126 0.000 1.124 103 L HN 0.602 nan 8.230 nan 0.000 0.454 104 K N 5.565 126.005 120.400 0.066 0.000 2.316 104 K HA 0.678 5.025 4.320 0.044 0.000 0.251 104 K C -2.753 173.782 176.600 -0.108 0.000 0.934 104 K CA -1.807 54.496 56.287 0.026 0.000 0.802 104 K CB 1.284 33.804 32.500 0.034 0.000 1.171 104 K HN 0.367 nan 8.250 nan 0.000 0.426 105 P HA 0.014 nan 4.420 nan 0.000 0.267 105 P C -1.023 176.154 177.300 -0.204 0.000 1.200 105 P CA -0.060 62.849 63.100 -0.318 0.000 0.772 105 P CB 0.110 31.640 31.700 -0.283 0.000 0.855 106 F N -0.464 119.435 119.950 -0.086 0.000 2.598 106 F HA 0.660 5.220 4.527 0.055 0.000 0.327 106 F C 0.368 176.147 175.800 -0.035 0.000 1.057 106 F CA -1.942 56.032 58.000 -0.044 0.000 0.957 106 F CB 0.937 39.926 39.000 -0.019 0.000 1.278 106 F HN 0.076 nan 8.300 nan 0.000 0.484 107 R N 1.567 122.240 120.500 0.288 0.000 2.490 107 R HA 0.341 4.707 4.340 0.044 0.000 0.280 107 R C 0.995 177.478 176.300 0.305 0.000 1.077 107 R CA -0.525 55.691 56.100 0.194 0.000 1.065 107 R CB 0.976 31.361 30.300 0.142 0.000 1.003 107 R HN 0.813 nan 8.270 nan 0.000 0.470 108 L N 1.716 123.047 121.223 0.181 0.000 2.056 108 L HA -0.220 4.146 4.340 0.044 0.000 0.207 108 L C 1.662 178.586 176.870 0.089 0.000 1.078 108 L CA 1.474 56.404 54.840 0.150 0.000 0.749 108 L CB -0.537 41.562 42.059 0.066 0.000 0.901 108 L HN 0.742 nan 8.230 nan 0.000 0.433 109 D N -0.995 119.458 120.400 0.088 0.000 2.144 109 D HA -0.284 4.382 4.640 0.044 0.000 0.200 109 D C 2.058 178.405 176.300 0.078 0.000 0.978 109 D CA 1.118 55.159 54.000 0.067 0.000 0.833 109 D CB -0.674 40.167 40.800 0.068 0.000 0.961 109 D HN 0.314 nan 8.370 nan 0.000 0.470 110 Y N 0.703 121.008 120.300 0.007 0.000 2.145 110 Y HA -0.079 4.503 4.550 0.053 0.000 0.286 110 Y C 2.181 178.046 175.900 -0.057 0.000 1.145 110 Y CA 1.102 59.198 58.100 -0.007 0.000 1.148 110 Y CB -0.556 37.914 38.460 0.017 0.000 0.981 110 Y HN 0.043 nan 8.280 nan 0.000 0.507 111 L N -0.316 120.817 121.223 -0.151 0.000 2.012 111 L HA -0.184 4.182 4.340 0.044 0.000 0.210 111 L C 2.348 179.030 176.870 -0.312 0.000 1.073 111 L CA 1.757 56.368 54.840 -0.383 0.000 0.748 111 L CB -1.114 40.609 42.059 -0.560 0.000 0.891 111 L HN 0.401 nan 8.230 nan 0.000 0.431 112 L N 0.122 121.227 121.223 -0.198 0.000 2.012 112 L HA -0.245 4.121 4.340 0.044 0.000 0.210 112 L C 2.503 179.288 176.870 -0.142 0.000 1.073 112 L CA 2.414 57.160 54.840 -0.157 0.000 0.748 112 L CB -0.913 41.112 42.059 -0.055 0.000 0.891 112 L HN 0.663 nan 8.230 nan 0.000 0.431 113 E N -1.344 118.771 120.200 -0.141 0.000 2.077 113 E HA -0.216 4.160 4.350 0.044 0.000 0.193 113 E C 2.079 178.574 176.600 -0.177 0.000 0.989 113 E CA 1.090 57.417 56.400 -0.121 0.000 0.800 113 E CB -0.425 29.219 29.700 -0.092 0.000 0.746 113 E HN 0.323 nan 8.360 nan 0.000 0.452 114 R N 0.824 121.136 120.500 -0.314 0.000 2.075 114 R HA -0.020 4.346 4.340 0.044 0.000 0.232 114 R C 2.499 178.692 176.300 -0.179 0.000 1.126 114 R CA 1.263 57.191 56.100 -0.287 0.000 0.963 114 R CB -1.055 28.988 30.300 -0.429 0.000 0.858 114 R HN 0.224 nan 8.270 nan 0.000 0.435 115 V N 1.906 121.702 119.914 -0.197 0.000 2.295 115 V HA -0.256 3.891 4.120 0.044 0.000 0.246 115 V C 2.331 178.353 176.094 -0.121 0.000 1.049 115 V CA 1.787 63.961 62.300 -0.211 0.000 1.024 115 V CB -0.418 31.165 31.823 -0.399 0.000 0.648 115 V HN 0.330 nan 8.190 nan 0.000 0.447 116 K N 0.004 120.374 120.400 -0.050 0.000 2.063 116 K HA -0.256 4.091 4.320 0.044 0.000 0.208 116 K C 2.278 178.895 176.600 0.028 0.000 1.048 116 K CA 1.733 58.067 56.287 0.078 0.000 0.928 116 K CB -0.244 32.303 32.500 0.079 0.000 0.713 116 K HN 0.361 nan 8.250 nan 0.000 0.442 117 K N 1.168 121.555 120.400 -0.021 0.000 2.097 117 K HA -0.106 4.240 4.320 0.044 0.000 0.206 117 K C 1.977 178.562 176.600 -0.024 0.000 1.049 117 K CA 1.098 57.371 56.287 -0.023 0.000 0.933 117 K CB 0.014 32.488 32.500 -0.043 0.000 0.717 117 K HN 0.072 nan 8.250 nan 0.000 0.442 118 I N 1.017 121.560 120.570 -0.045 0.000 2.286 118 I HA -0.247 3.949 4.170 0.044 0.000 0.245 118 I C 1.970 178.070 176.117 -0.028 0.000 1.104 118 I CA 0.523 61.791 61.300 -0.053 0.000 1.397 118 I CB -0.122 37.814 38.000 -0.107 0.000 1.072 118 I HN 0.151 nan 8.210 nan 0.000 0.417 119 I N 0.809 121.382 120.570 0.004 0.000 2.252 119 I HA -0.230 3.966 4.170 0.044 0.000 0.245 119 I C 2.871 179.006 176.117 0.029 0.000 1.102 119 I CA 1.719 63.046 61.300 0.044 0.000 1.385 119 I CB -1.496 36.592 38.000 0.146 0.000 1.064 119 I HN 0.329 nan 8.210 nan 0.000 0.414 120 S N -0.233 115.483 115.700 0.026 0.000 2.354 120 S HA -0.105 4.392 4.470 0.044 0.000 0.219 120 S C 1.305 175.909 174.600 0.007 0.000 1.035 120 S CA 1.177 59.386 58.200 0.015 0.000 1.037 120 S CB -0.353 62.855 63.200 0.013 0.000 0.956 120 S HN 0.460 nan 8.310 nan 0.000 0.428 121 S N 0.000 115.701 115.700 0.002 0.000 2.498 121 S HA 0.000 4.496 4.470 0.044 0.000 0.327 121 S CA 0.000 58.200 58.200 0.000 0.000 1.107 121 S CB 0.000 63.201 63.200 0.002 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517