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 2pkw_1_A DATA FIRST_RESID 2 DATA SEQUENCE QICLXDETGA TDGALSVLAA RWGLEHDEDN PXALVXTPQH LELRKRDEPK DATA SEQUENCE LGGIFVDFVG GAXAHRRKFG GGRGEAVAKA VGIKGDYLPD VVDATAGLGR DATA SEQUENCE DAFVLASVGC RVRXLERNPV VAALLDDGLT RGYADADIGG WLQERLQLIH DATA SEQUENCE ASSLTALTDI TPRPQVVYLD PXFPHRQKSA LVKKEXRVFQ SLVGPDLDAD DATA SEQUENCE GLLEPARQLA TKRVVVKRPD YAPPLADVAT PNAIVTKGHR FDIYAGTPLT DATA SEQUENCE ELE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.015 176.000 0.025 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 3 I N 0.254 120.850 120.570 0.042 0.000 2.842 3 I HA 0.349 4.513 4.170 -0.009 0.000 0.296 3 I C -1.718 174.458 176.117 0.098 0.000 1.538 3 I CA -0.536 60.793 61.300 0.048 0.000 0.994 3 I CB 1.937 39.964 38.000 0.046 0.000 1.372 3 I HN 0.875 nan 8.210 nan 0.000 0.478 4 C N 7.808 127.165 119.300 0.095 0.000 2.322 4 C HA 0.609 5.064 4.460 -0.009 0.000 0.343 4 C C 0.227 175.329 174.990 0.187 0.000 1.190 4 C CA -0.548 58.579 59.018 0.182 0.000 1.704 4 C CB -2.018 25.783 27.740 0.102 0.000 2.293 4 C HN 0.642 nan 8.230 nan 0.000 0.523 8 E N 1.723 121.890 120.200 -0.056 0.000 2.995 8 E HA 0.110 4.454 4.350 -0.009 0.000 0.203 8 E C 1.003 177.559 176.600 -0.073 0.000 0.980 8 E CA 0.075 56.438 56.400 -0.060 0.000 1.172 8 E CB 1.017 30.677 29.700 -0.067 0.000 1.088 8 E HN 0.493 nan 8.360 nan 0.000 0.463 9 T N -3.052 111.463 114.554 -0.065 0.000 3.037 9 T HA 0.140 4.485 4.350 -0.009 0.000 0.252 9 T C 1.611 176.280 174.700 -0.051 0.000 1.073 9 T CA 0.473 62.533 62.100 -0.066 0.000 1.091 9 T CB 0.258 69.091 68.868 -0.059 0.000 0.935 9 T HN 0.203 nan 8.240 nan 0.000 0.488 10 G N 1.279 110.053 108.800 -0.043 0.000 2.338 10 G HA2 -0.029 3.926 3.960 -0.009 0.000 0.296 10 G HA3 -0.029 3.926 3.960 -0.009 0.000 0.296 10 G C 0.624 175.507 174.900 -0.030 0.000 1.040 10 G CA 0.121 45.200 45.100 -0.034 0.000 1.004 10 G HN 1.179 nan 8.290 nan 0.000 0.509 11 A N -1.005 121.797 122.820 -0.029 0.000 2.287 11 A HA 0.589 4.904 4.320 -0.009 0.000 0.214 11 A C 1.746 179.319 177.584 -0.019 0.000 1.228 11 A CA 1.511 53.534 52.037 -0.023 0.000 0.939 11 A CB 0.148 19.134 19.000 -0.024 0.000 0.992 11 A HN 1.961 nan 8.150 nan 0.000 0.502 12 T N 1.500 116.042 114.554 -0.020 0.000 3.830 12 T HA -0.247 4.097 4.350 -0.009 0.000 0.351 12 T C 0.545 175.237 174.700 -0.013 0.000 0.758 12 T CA 1.825 63.914 62.100 -0.017 0.000 1.857 12 T CB -1.644 67.215 68.868 -0.015 0.000 1.864 12 T HN 0.824 nan 8.240 nan 0.000 0.772 13 D N -0.776 119.617 120.400 -0.013 0.000 2.354 13 D HA 0.364 4.999 4.640 -0.009 0.000 0.209 13 D C 1.718 178.014 176.300 -0.007 0.000 1.015 13 D CA 0.909 54.904 54.000 -0.009 0.000 0.867 13 D CB -0.543 40.253 40.800 -0.007 0.000 0.933 13 D HN 0.835 nan 8.370 nan 0.000 0.520 14 G N -0.139 108.656 108.800 -0.009 0.000 2.157 14 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.239 14 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.239 14 G C 1.250 176.149 174.900 -0.002 0.000 0.982 14 G CA 0.468 45.564 45.100 -0.007 0.000 0.650 14 G HN 0.679 nan 8.290 nan 0.000 0.527 15 A N 0.099 122.919 122.820 -0.000 0.000 1.892 15 A HA 0.065 4.380 4.320 -0.009 0.000 0.218 15 A C 2.408 180.003 177.584 0.018 0.000 1.188 15 A CA 1.989 54.032 52.037 0.010 0.000 0.631 15 A CB -0.407 18.597 19.000 0.007 0.000 0.822 15 A HN 0.988 nan 8.150 nan 0.000 0.447 16 L N -0.385 120.841 121.223 0.004 0.000 2.042 16 L HA -0.187 4.148 4.340 -0.009 0.000 0.210 16 L C 2.724 179.602 176.870 0.013 0.000 1.076 16 L CA 1.908 56.751 54.840 0.005 0.000 0.749 16 L CB -0.315 41.729 42.059 -0.026 0.000 0.893 16 L HN 0.406 nan 8.230 nan 0.000 0.432 17 S N -0.960 114.741 115.700 0.001 0.000 2.383 17 S HA -0.138 4.326 4.470 -0.009 0.000 0.227 17 S C 1.875 176.489 174.600 0.024 0.000 1.026 17 S CA 1.137 59.341 58.200 0.007 0.000 0.981 17 S CB -0.070 63.128 63.200 -0.003 0.000 0.818 17 S HN 0.251 nan 8.310 nan 0.000 0.472 18 V N 1.813 121.741 119.914 0.024 0.000 2.307 18 V HA -0.115 4.000 4.120 -0.009 0.000 0.245 18 V C 2.209 178.332 176.094 0.048 0.000 1.045 18 V CA 1.463 63.777 62.300 0.024 0.000 1.024 18 V CB -0.665 31.169 31.823 0.017 0.000 0.651 18 V HN 0.373 nan 8.190 nan 0.000 0.449 19 L N 0.638 121.914 121.223 0.089 0.000 2.013 19 L HA -0.196 4.139 4.340 -0.009 0.000 0.212 19 L C 2.511 179.521 176.870 0.233 0.000 1.073 19 L CA 2.343 57.298 54.840 0.192 0.000 0.753 19 L CB -0.642 41.532 42.059 0.192 0.000 0.890 19 L HN 0.256 nan 8.230 nan 0.000 0.432 20 A N -0.485 122.425 122.820 0.150 0.000 1.883 20 A HA -0.188 4.127 4.320 -0.009 0.000 0.217 20 A C 2.444 180.099 177.584 0.119 0.000 1.186 20 A CA 1.966 54.090 52.037 0.145 0.000 0.624 20 A CB -1.239 17.815 19.000 0.090 0.000 0.822 20 A HN 0.602 nan 8.150 nan 0.000 0.444 21 A N -0.125 122.734 122.820 0.064 0.000 1.902 21 A HA -0.151 4.163 4.320 -0.009 0.000 0.217 21 A C 2.160 179.733 177.584 -0.018 0.000 1.181 21 A CA 2.181 54.234 52.037 0.026 0.000 0.623 21 A CB -0.464 18.540 19.000 0.006 0.000 0.818 21 A HN 0.528 nan 8.150 nan 0.000 0.443 22 R N -1.091 119.370 120.500 -0.065 0.000 2.091 22 R HA -0.175 4.160 4.340 -0.009 0.000 0.238 22 R C 1.039 177.062 176.300 -0.461 0.000 1.136 22 R CA 1.966 57.897 56.100 -0.281 0.000 0.959 22 R CB -0.630 29.463 30.300 -0.345 0.000 0.856 22 R HN 0.663 nan 8.270 nan 0.000 0.437 23 W N -0.434 120.904 121.300 0.064 0.000 3.123 23 W HA 0.429 5.084 4.660 -0.009 0.000 0.383 23 W C 0.725 177.303 176.519 0.100 0.000 1.102 23 W CA -0.017 57.382 57.345 0.091 0.000 1.865 23 W CB 0.376 29.861 29.460 0.042 0.000 1.111 23 W HN 0.334 nan 8.180 nan 0.000 0.621 24 G N 1.706 110.618 108.800 0.187 0.000 2.273 24 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.280 24 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.280 24 G C -0.111 174.880 174.900 0.152 0.000 1.047 24 G CA -0.079 45.108 45.100 0.144 0.000 0.869 24 G HN 0.237 nan 8.290 nan 0.000 0.502 25 L N -0.734 120.586 121.223 0.163 0.000 2.357 25 L HA 0.691 5.025 4.340 -0.009 0.000 0.273 25 L C 0.530 177.465 176.870 0.108 0.000 1.080 25 L CA -0.719 54.202 54.840 0.134 0.000 0.803 25 L CB 1.635 43.779 42.059 0.142 0.000 1.174 25 L HN 0.344 nan 8.230 nan 0.000 0.443 26 E N 1.615 121.872 120.200 0.096 0.000 2.191 26 E HA 0.147 4.492 4.350 -0.009 0.000 0.263 26 E C -0.748 175.925 176.600 0.122 0.000 0.881 26 E CA -0.692 55.765 56.400 0.095 0.000 0.757 26 E CB 1.051 30.788 29.700 0.063 0.000 1.147 26 E HN 0.601 nan 8.360 nan 0.000 0.414 27 H N 3.953 123.039 119.070 0.026 0.000 3.070 27 H HA -0.033 4.518 4.556 -0.009 0.000 0.313 27 H C -1.115 174.222 175.328 0.015 0.000 0.997 27 H CA 0.528 56.588 56.048 0.020 0.000 1.438 27 H CB 0.804 30.576 29.762 0.018 0.000 1.455 27 H HN 0.474 nan 8.280 nan 0.000 0.575 28 D N 4.872 125.114 120.400 -0.264 0.000 2.389 28 D HA 0.061 4.696 4.640 -0.009 0.000 0.256 28 D C 0.643 176.734 176.300 -0.348 0.000 1.239 28 D CA -0.493 53.339 54.000 -0.280 0.000 0.925 28 D CB 0.819 41.562 40.800 -0.096 0.000 1.145 28 D HN 0.572 nan 8.370 nan 0.000 0.542 29 E N 1.607 121.501 120.200 -0.511 0.000 2.171 29 E HA -0.152 4.192 4.350 -0.009 0.000 0.197 29 E C 0.272 176.808 176.600 -0.107 0.000 0.997 29 E CA 1.075 57.310 56.400 -0.274 0.000 0.810 29 E CB 0.318 29.901 29.700 -0.195 0.000 0.738 29 E HN 0.611 nan 8.360 nan 0.000 0.467 30 D N 0.397 120.737 120.400 -0.099 0.000 2.328 30 D HA -0.027 4.608 4.640 -0.009 0.000 0.221 30 D C 0.616 176.892 176.300 -0.040 0.000 1.072 30 D CA -0.098 53.870 54.000 -0.053 0.000 0.850 30 D CB -0.135 40.636 40.800 -0.047 0.000 0.922 30 D HN 0.036 nan 8.370 nan 0.000 0.516 31 N N 2.668 121.341 118.700 -0.045 0.000 2.454 31 N HA 0.035 4.769 4.740 -0.009 0.000 0.254 31 N C -2.094 173.409 175.510 -0.012 0.000 1.228 31 N CA -0.709 52.326 53.050 -0.025 0.000 0.900 31 N CB 1.451 39.927 38.487 -0.018 0.000 1.089 31 N HN -0.035 nan 8.380 nan 0.000 0.449 35 L N 3.099 124.343 121.223 0.034 0.000 2.280 35 L HA 0.764 5.098 4.340 -0.009 0.000 0.287 35 L C -0.594 176.287 176.870 0.018 0.000 1.023 35 L CA -0.137 54.716 54.840 0.023 0.000 0.819 35 L CB 1.177 43.245 42.059 0.015 0.000 1.212 35 L HN 0.638 nan 8.230 nan 0.000 0.420 39 P HA 0.053 nan 4.420 nan 0.000 0.222 39 P C 1.197 178.399 177.300 -0.163 0.000 1.147 39 P CA 1.052 64.064 63.100 -0.147 0.000 0.790 39 P CB 0.143 31.772 31.700 -0.119 0.000 0.780 40 Q N -1.965 117.674 119.800 -0.267 0.000 2.388 40 Q HA 0.056 4.390 4.340 -0.009 0.000 0.204 40 Q C 1.049 176.931 176.000 -0.197 0.000 0.946 40 Q CA 0.605 56.269 55.803 -0.231 0.000 0.880 40 Q CB 0.075 28.659 28.738 -0.257 0.000 0.997 40 Q HN 0.495 nan 8.270 nan 0.000 0.552 41 H N -1.553 117.396 119.070 -0.201 0.000 3.048 41 H HA 0.581 5.132 4.556 -0.008 0.000 0.296 41 H C -1.448 173.791 175.328 -0.148 0.000 1.508 41 H CA -1.128 54.806 56.048 -0.191 0.000 1.250 41 H CB 1.322 30.891 29.762 -0.321 0.000 1.896 41 H HN 0.023 nan 8.280 nan 0.000 0.604 42 L N 1.735 123.045 121.223 0.145 0.000 2.305 42 L HA 0.291 4.626 4.340 -0.009 0.000 0.284 42 L C -0.294 176.674 176.870 0.163 0.000 1.013 42 L CA -0.111 54.780 54.840 0.086 0.000 0.819 42 L CB 1.218 43.292 42.059 0.024 0.000 1.227 42 L HN 0.875 nan 8.230 nan 0.000 0.417 43 E N 3.889 124.183 120.200 0.158 0.000 2.378 43 E HA 0.598 4.943 4.350 -0.009 0.000 0.265 43 E C -1.680 174.976 176.600 0.093 0.000 0.932 43 E CA -1.115 55.382 56.400 0.162 0.000 0.795 43 E CB 2.244 32.081 29.700 0.227 0.000 1.296 43 E HN 0.398 nan 8.360 nan 0.000 0.438 44 L N 0.837 122.116 121.223 0.094 0.000 2.329 44 L HA 0.548 4.883 4.340 -0.009 0.000 0.279 44 L C -0.983 175.928 176.870 0.068 0.000 1.014 44 L CA -0.305 54.576 54.840 0.070 0.000 0.814 44 L CB 1.378 43.485 42.059 0.080 0.000 1.257 44 L HN 0.606 nan 8.230 nan 0.000 0.424 45 R N 3.128 123.658 120.500 0.051 0.000 2.744 45 R HA 0.416 4.750 4.340 -0.009 0.000 0.279 45 R C -1.064 175.256 176.300 0.033 0.000 0.977 45 R CA -0.951 55.175 56.100 0.044 0.000 0.906 45 R CB 1.955 32.278 30.300 0.039 0.000 1.197 45 R HN 0.461 nan 8.270 nan 0.000 0.463 46 K N 3.023 123.441 120.400 0.030 0.000 2.231 46 K HA 0.144 4.458 4.320 -0.009 0.000 0.255 46 K C 0.562 177.172 176.600 0.018 0.000 1.108 46 K CA -0.153 56.147 56.287 0.021 0.000 0.997 46 K CB 0.383 32.896 32.500 0.021 0.000 1.549 46 K HN 0.506 nan 8.250 nan 0.000 0.419 47 R N 1.102 121.612 120.500 0.016 0.000 2.190 47 R HA -0.250 4.084 4.340 -0.009 0.000 0.255 47 R C 1.009 177.316 176.300 0.011 0.000 1.143 47 R CA 2.457 58.566 56.100 0.015 0.000 0.965 47 R CB -0.401 29.907 30.300 0.014 0.000 0.889 47 R HN 0.695 nan 8.270 nan 0.000 0.448 48 D N -0.044 120.361 120.400 0.009 0.000 2.378 48 D HA -0.081 4.553 4.640 -0.009 0.000 0.227 48 D C -0.066 176.239 176.300 0.008 0.000 1.012 48 D CA 0.667 54.671 54.000 0.007 0.000 0.905 48 D CB 0.024 40.827 40.800 0.004 0.000 0.895 48 D HN 0.283 nan 8.370 nan 0.000 0.532 49 E N -0.198 120.009 120.200 0.011 0.000 3.132 49 E HA 0.157 4.501 4.350 -0.009 0.000 0.241 49 E C -2.084 174.525 176.600 0.014 0.000 1.196 49 E CA -1.618 54.789 56.400 0.012 0.000 0.869 49 E CB 1.792 31.499 29.700 0.013 0.000 1.387 49 E HN 0.026 nan 8.360 nan 0.000 0.393 50 P HA -0.225 nan 4.420 nan 0.000 0.216 50 P C 0.933 178.243 177.300 0.015 0.000 1.153 50 P CA 1.235 64.344 63.100 0.014 0.000 0.848 50 P CB 0.222 31.928 31.700 0.011 0.000 0.787 51 K N -0.424 119.983 120.400 0.012 0.000 2.519 51 K HA -0.068 4.247 4.320 -0.009 0.000 0.196 51 K C 1.516 178.124 176.600 0.014 0.000 1.041 51 K CA 1.164 57.458 56.287 0.012 0.000 0.954 51 K CB -1.452 31.053 32.500 0.008 0.000 0.774 51 K HN 0.187 nan 8.250 nan 0.000 0.480 52 L N 0.117 121.350 121.223 0.016 0.000 2.509 52 L HA 0.171 4.505 4.340 -0.009 0.000 0.222 52 L C 0.903 177.789 176.870 0.025 0.000 1.123 52 L CA 0.215 55.066 54.840 0.018 0.000 0.856 52 L CB -0.711 41.359 42.059 0.019 0.000 0.985 52 L HN 0.557 nan 8.230 nan 0.000 0.456 53 G N -0.159 108.659 108.800 0.030 0.000 2.806 53 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.236 53 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.236 53 G C 0.104 175.038 174.900 0.056 0.000 1.387 53 G CA -0.467 44.658 45.100 0.043 0.000 0.884 53 G HN 0.415 nan 8.290 nan 0.000 0.560 54 G N -1.045 107.804 108.800 0.083 0.000 2.434 54 G HA2 0.844 4.798 3.960 -0.009 0.000 0.330 54 G HA3 0.844 4.798 3.960 -0.009 0.000 0.330 54 G C 0.105 175.089 174.900 0.141 0.000 1.155 54 G CA -0.259 44.904 45.100 0.105 0.000 0.917 54 G HN 1.706 nan 8.290 nan 0.000 0.493 55 I N -1.266 119.378 120.570 0.123 0.000 2.569 55 I HA 0.893 5.057 4.170 -0.009 0.000 0.296 55 I C -1.034 175.149 176.117 0.110 0.000 1.028 55 I CA -1.200 60.139 61.300 0.064 0.000 1.082 55 I CB 2.211 40.200 38.000 -0.018 0.000 1.264 55 I HN 0.449 nan 8.210 nan 0.000 0.429 56 F N 3.056 122.869 119.950 -0.229 0.000 2.643 56 F HA 0.788 5.311 4.527 -0.007 0.000 0.314 56 F C -1.307 174.279 175.800 -0.356 0.000 1.096 56 F CA -1.533 56.285 58.000 -0.303 0.000 0.953 56 F CB 0.898 39.587 39.000 -0.518 0.000 1.345 56 F HN 0.215 nan 8.300 nan 0.000 0.468 57 V N 1.872 121.583 119.914 -0.338 0.000 2.455 57 V HA 0.320 4.434 4.120 -0.009 0.000 0.273 57 V C -0.987 174.720 176.094 -0.645 0.000 1.045 57 V CA 0.242 62.189 62.300 -0.588 0.000 0.976 57 V CB 0.741 32.247 31.823 -0.529 0.000 0.993 57 V HN 0.750 nan 8.190 nan 0.000 0.475 58 D N 3.742 123.643 120.400 -0.832 0.000 2.476 58 D HA 0.393 5.028 4.640 -0.009 0.000 0.251 58 D C -0.050 175.849 176.300 -0.668 0.000 1.291 58 D CA -0.444 53.200 54.000 -0.594 0.000 0.939 58 D CB 1.136 41.658 40.800 -0.464 0.000 1.221 58 D HN 0.238 nan 8.370 nan 0.000 0.567 59 F N 2.059 121.760 119.950 -0.415 0.000 2.698 59 F HA 0.098 4.618 4.527 -0.011 0.000 0.295 59 F C 2.011 177.513 175.800 -0.497 0.000 1.124 59 F CA -0.027 57.518 58.000 -0.758 0.000 1.426 59 F CB 0.054 38.545 39.000 -0.848 0.000 1.120 59 F HN 0.289 nan 8.300 nan 0.000 0.583 60 V N -0.780 119.083 119.914 -0.084 0.000 2.300 60 V HA 0.188 4.302 4.120 -0.009 0.000 0.241 60 V C 1.645 177.759 176.094 0.033 0.000 1.034 60 V CA 1.395 63.699 62.300 0.008 0.000 1.021 60 V CB -1.003 30.833 31.823 0.022 0.000 0.662 60 V HN 0.261 nan 8.190 nan 0.000 0.458 61 G N -2.165 106.639 108.800 0.006 0.000 3.212 61 G HA2 0.587 4.542 3.960 -0.009 0.000 0.188 61 G HA3 0.587 4.542 3.960 -0.009 0.000 0.188 61 G C 0.395 175.294 174.900 -0.002 0.000 1.254 61 G CA 0.080 45.200 45.100 0.033 0.000 0.957 61 G HN 0.944 nan 8.290 nan 0.000 0.596 62 G N -0.562 108.248 108.800 0.017 0.000 2.564 62 G HA2 0.259 4.214 3.960 -0.009 0.000 0.273 62 G HA3 0.259 4.214 3.960 -0.009 0.000 0.273 62 G C 0.902 175.810 174.900 0.014 0.000 1.242 62 G CA 0.858 45.948 45.100 -0.017 0.000 0.951 62 G HN 2.072 nan 8.290 nan 0.000 0.564 66 H N 1.197 120.364 119.070 0.163 0.000 2.357 66 H HA -0.004 4.546 4.556 -0.010 0.000 0.301 66 H C 2.057 177.534 175.328 0.250 0.000 1.082 66 H CA 1.795 57.987 56.048 0.239 0.000 1.342 66 H CB -0.106 29.774 29.762 0.197 0.000 1.389 66 H HN 0.513 nan 8.280 nan 0.000 0.511 67 R N 0.548 121.239 120.500 0.317 0.000 2.152 67 R HA -0.072 4.262 4.340 -0.009 0.000 0.232 67 R C 2.510 178.869 176.300 0.098 0.000 1.117 67 R CA 0.759 56.999 56.100 0.232 0.000 0.981 67 R CB -0.071 30.363 30.300 0.224 0.000 0.870 67 R HN 0.210 nan 8.270 nan 0.000 0.451 68 R N 0.225 120.787 120.500 0.104 0.000 2.148 68 R HA -0.109 4.225 4.340 -0.009 0.000 0.227 68 R C 1.851 178.077 176.300 -0.124 0.000 1.103 68 R CA 1.270 57.381 56.100 0.019 0.000 0.983 68 R CB 0.051 30.423 30.300 0.121 0.000 0.874 68 R HN 0.176 nan 8.270 nan 0.000 0.451 69 K N -1.230 119.027 120.400 -0.238 0.000 2.348 69 K HA 0.042 4.357 4.320 -0.009 0.000 0.194 69 K C 0.490 176.557 176.600 -0.888 0.000 1.052 69 K CA 0.460 56.403 56.287 -0.574 0.000 1.004 69 K CB 0.500 32.561 32.500 -0.731 0.000 0.873 69 K HN -0.015 nan 8.250 nan 0.000 0.523 70 F N -1.504 118.295 119.950 -0.252 0.000 2.798 70 F HA 0.316 4.834 4.527 -0.015 0.000 0.328 70 F C 1.657 177.416 175.800 -0.069 0.000 1.098 70 F CA -0.239 57.645 58.000 -0.194 0.000 1.172 70 F CB 0.684 39.480 39.000 -0.338 0.000 1.072 70 F HN 0.013 nan 8.300 nan 0.000 0.555 71 G N 0.001 108.846 108.800 0.076 0.000 2.443 71 G HA2 0.256 4.210 3.960 -0.009 0.000 0.219 71 G HA3 0.256 4.210 3.960 -0.009 0.000 0.219 71 G C 1.677 176.601 174.900 0.041 0.000 1.131 71 G CA 1.061 46.215 45.100 0.090 0.000 0.775 71 G HN 0.592 nan 8.290 nan 0.000 0.547 72 G N -1.875 106.918 108.800 -0.012 0.000 2.480 72 G HA2 0.284 4.238 3.960 -0.009 0.000 0.193 72 G HA3 0.284 4.238 3.960 -0.009 0.000 0.193 72 G C 1.332 176.189 174.900 -0.073 0.000 1.004 72 G CA 0.774 45.855 45.100 -0.031 0.000 0.696 72 G HN 1.828 nan 8.290 nan 0.000 0.478 73 G N 1.407 110.152 108.800 -0.091 0.000 2.622 73 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.307 73 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.307 73 G C 1.276 176.098 174.900 -0.130 0.000 1.226 73 G CA 2.397 47.419 45.100 -0.130 0.000 0.997 73 G HN 1.773 nan 8.290 nan 0.000 0.551 74 R N 1.799 122.218 120.500 -0.135 0.000 2.377 74 R HA 0.174 4.509 4.340 -0.009 0.000 0.207 74 R C 2.160 178.399 176.300 -0.102 0.000 1.075 74 R CA 1.831 57.854 56.100 -0.129 0.000 1.035 74 R CB -0.503 29.722 30.300 -0.124 0.000 0.857 74 R HN 0.883 nan 8.270 nan 0.000 0.475 75 G N 0.520 109.268 108.800 -0.086 0.000 2.939 75 G HA2 -0.034 3.920 3.960 -0.009 0.000 0.210 75 G HA3 -0.034 3.920 3.960 -0.009 0.000 0.210 75 G C 0.016 174.883 174.900 -0.055 0.000 1.160 75 G CA -0.411 44.651 45.100 -0.062 0.000 0.770 75 G HN 0.311 nan 8.290 nan 0.000 0.543 76 E N 0.061 120.220 120.200 -0.069 0.000 2.404 76 E HA 0.326 4.670 4.350 -0.009 0.000 0.261 76 E C 1.475 178.022 176.600 -0.088 0.000 1.074 76 E CA 0.025 56.393 56.400 -0.055 0.000 0.917 76 E CB 1.228 30.891 29.700 -0.061 0.000 0.965 76 E HN 0.087 nan 8.360 nan 0.000 0.433 77 A N 3.249 126.043 122.820 -0.043 0.000 1.892 77 A HA -0.187 4.127 4.320 -0.009 0.000 0.218 77 A C 2.149 179.500 177.584 -0.388 0.000 1.188 77 A CA 1.728 53.720 52.037 -0.075 0.000 0.631 77 A CB -0.740 18.358 19.000 0.163 0.000 0.822 77 A HN 0.493 nan 8.150 nan 0.000 0.447 78 V N -0.244 119.323 119.914 -0.578 0.000 2.392 78 V HA -0.193 3.921 4.120 -0.009 0.000 0.249 78 V C 2.796 178.573 176.094 -0.529 0.000 1.059 78 V CA 2.381 64.121 62.300 -0.933 0.000 1.051 78 V CB -0.832 30.586 31.823 -0.675 0.000 0.658 78 V HN 0.635 nan 8.190 nan 0.000 0.455 79 A N -0.464 122.155 122.820 -0.336 0.000 1.877 79 A HA -0.243 4.071 4.320 -0.009 0.000 0.216 79 A C 2.242 179.705 177.584 -0.202 0.000 1.186 79 A CA 2.090 53.977 52.037 -0.249 0.000 0.620 79 A CB -0.545 18.339 19.000 -0.193 0.000 0.822 79 A HN 0.602 nan 8.150 nan 0.000 0.443 80 K N -0.345 119.949 120.400 -0.177 0.000 2.211 80 K HA 0.006 4.321 4.320 -0.009 0.000 0.203 80 K C 2.227 178.761 176.600 -0.110 0.000 1.050 80 K CA 0.885 57.103 56.287 -0.114 0.000 0.945 80 K CB -0.267 32.184 32.500 -0.081 0.000 0.732 80 K HN 0.457 nan 8.250 nan 0.000 0.451 81 A N 1.292 123.996 122.820 -0.195 0.000 1.898 81 A HA -0.122 4.192 4.320 -0.009 0.000 0.216 81 A C 2.264 179.806 177.584 -0.070 0.000 1.181 81 A CA 1.708 53.659 52.037 -0.144 0.000 0.620 81 A CB -0.717 18.094 19.000 -0.316 0.000 0.819 81 A HN 0.213 nan 8.150 nan 0.000 0.442 82 V N -3.183 116.660 119.914 -0.118 0.000 3.305 82 V HA 0.406 4.521 4.120 -0.009 0.000 0.269 82 V C 1.399 177.493 176.094 -0.000 0.000 1.157 82 V CA 1.107 63.374 62.300 -0.055 0.000 1.157 82 V CB -0.966 30.782 31.823 -0.124 0.000 0.772 82 V HN 1.638 nan 8.190 nan 0.000 0.498 83 G N 0.415 109.219 108.800 0.007 0.000 2.131 83 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.223 83 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.223 83 G C -0.057 174.917 174.900 0.123 0.000 0.990 83 G CA 0.050 45.217 45.100 0.112 0.000 0.671 83 G HN 0.603 nan 8.290 nan 0.000 0.521 84 I N 1.182 121.725 120.570 -0.046 0.000 2.680 84 I HA 0.230 4.394 4.170 -0.009 0.000 0.286 84 I C 0.621 176.736 176.117 -0.004 0.000 1.144 84 I CA 0.857 62.099 61.300 -0.097 0.000 1.370 84 I CB 0.475 38.377 38.000 -0.163 0.000 1.420 84 I HN 0.201 nan 8.210 nan 0.000 0.540 85 K N 5.342 125.797 120.400 0.091 0.000 2.525 85 K HA 0.570 4.884 4.320 -0.009 0.000 0.254 85 K C 0.272 176.916 176.600 0.074 0.000 0.934 85 K CA 0.051 56.377 56.287 0.066 0.000 0.802 85 K CB 1.752 34.294 32.500 0.071 0.000 1.295 85 K HN 0.633 nan 8.250 nan 0.000 0.433 86 G N 3.419 112.232 108.800 0.022 0.000 2.583 86 G HA2 -0.369 3.586 3.960 -0.009 0.000 0.292 86 G HA3 -0.369 3.586 3.960 -0.009 0.000 0.292 86 G C -0.191 174.716 174.900 0.012 0.000 1.203 86 G CA 0.698 45.806 45.100 0.014 0.000 0.987 86 G HN 0.879 nan 8.290 nan 0.000 0.554 87 D N -0.864 119.554 120.400 0.029 0.000 2.722 87 D HA 0.415 5.050 4.640 -0.009 0.000 0.239 87 D C 0.019 176.362 176.300 0.071 0.000 1.249 87 D CA -0.391 53.618 54.000 0.016 0.000 0.830 87 D CB 0.128 40.929 40.800 0.002 0.000 1.025 87 D HN 0.534 nan 8.370 nan 0.000 0.486 88 Y N 1.330 121.598 120.300 -0.053 0.000 2.385 88 Y HA 0.442 4.984 4.550 -0.014 0.000 0.341 88 Y C -1.215 174.650 175.900 -0.058 0.000 0.965 88 Y CA -1.690 56.381 58.100 -0.048 0.000 1.180 88 Y CB 0.613 39.049 38.460 -0.041 0.000 1.139 88 Y HN 0.032 nan 8.280 nan 0.000 0.502 89 L N 10.090 131.094 121.223 -0.364 0.000 2.408 89 L HA 0.396 4.730 4.340 -0.009 0.000 0.257 89 L C -2.269 174.335 176.870 -0.443 0.000 1.053 89 L CA -1.913 52.681 54.840 -0.410 0.000 0.922 89 L CB 1.007 42.932 42.059 -0.223 0.000 1.261 89 L HN 0.527 nan 8.230 nan 0.000 0.458 90 P HA 0.057 nan 4.420 nan 0.000 0.271 90 P C -0.867 176.330 177.300 -0.172 0.000 1.218 90 P CA -0.296 62.575 63.100 -0.383 0.000 0.780 90 P CB 1.080 32.528 31.700 -0.420 0.000 0.901 91 D N 1.289 121.651 120.400 -0.064 0.000 2.390 91 D HA 0.200 4.835 4.640 -0.009 0.000 0.249 91 D C 0.059 176.352 176.300 -0.012 0.000 1.144 91 D CA 0.223 54.206 54.000 -0.027 0.000 0.880 91 D CB 0.963 41.768 40.800 0.008 0.000 1.182 91 D HN 0.049 nan 8.370 nan 0.000 0.451 92 V N 2.286 122.197 119.914 -0.005 0.000 2.735 92 V HA 0.329 4.444 4.120 -0.009 0.000 0.310 92 V C 0.074 176.202 176.094 0.056 0.000 1.061 92 V CA -0.887 61.426 62.300 0.023 0.000 0.913 92 V CB 2.477 34.298 31.823 -0.004 0.000 1.005 92 V HN 0.230 nan 8.190 nan 0.000 0.428 93 V N 2.939 122.904 119.914 0.085 0.000 2.350 93 V HA 0.349 4.463 4.120 -0.009 0.000 0.285 93 V C -0.430 175.749 176.094 0.141 0.000 1.014 93 V CA -0.440 61.919 62.300 0.099 0.000 0.831 93 V CB 1.679 33.553 31.823 0.086 0.000 1.000 93 V HN 0.918 nan 8.190 nan 0.000 0.433 94 D N 4.685 125.181 120.400 0.160 0.000 2.422 94 D HA 0.305 4.939 4.640 -0.009 0.000 0.227 94 D C 0.937 177.330 176.300 0.156 0.000 1.190 94 D CA -0.019 54.115 54.000 0.224 0.000 0.905 94 D CB 1.828 42.775 40.800 0.245 0.000 1.034 94 D HN 0.593 nan 8.370 nan 0.000 0.507 95 A N 2.955 125.846 122.820 0.118 0.000 2.209 95 A HA -0.038 4.277 4.320 -0.009 0.000 0.212 95 A C 1.308 178.937 177.584 0.076 0.000 1.158 95 A CA 0.994 53.081 52.037 0.083 0.000 0.742 95 A CB -0.095 18.938 19.000 0.055 0.000 0.790 95 A HN 0.534 nan 8.150 nan 0.000 0.472 96 T N -4.546 110.055 114.554 0.078 0.000 3.448 96 T HA 0.601 4.946 4.350 -0.009 0.000 0.271 96 T C 1.154 175.928 174.700 0.124 0.000 1.002 96 T CA 0.539 62.687 62.100 0.081 0.000 0.995 96 T CB 0.179 69.066 68.868 0.031 0.000 1.153 96 T HN 0.687 nan 8.240 nan 0.000 0.510 97 A N 2.091 124.994 122.820 0.140 0.000 1.827 97 A HA 0.063 4.377 4.320 -0.009 0.000 0.262 97 A C 2.259 179.923 177.584 0.133 0.000 2.408 97 A CA 2.829 54.954 52.037 0.148 0.000 0.827 97 A CB -1.623 17.456 19.000 0.130 0.000 0.840 97 A HN 2.128 nan 8.150 nan 0.000 0.513 98 G N -2.325 106.565 108.800 0.151 0.000 2.536 98 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.280 98 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.280 98 G C 0.628 175.471 174.900 -0.096 0.000 1.152 98 G CA 0.434 45.603 45.100 0.115 0.000 0.970 98 G HN 1.159 nan 8.290 nan 0.000 0.549 99 L N 2.299 123.320 121.223 -0.338 0.000 2.592 99 L HA 0.421 4.755 4.340 -0.009 0.000 0.227 99 L C 2.293 179.076 176.870 -0.146 0.000 1.127 99 L CA 1.019 55.644 54.840 -0.357 0.000 0.884 99 L CB -0.124 41.620 42.059 -0.525 0.000 1.065 99 L HN 1.995 nan 8.230 nan 0.000 0.457 100 G N 0.268 109.081 108.800 0.022 0.000 2.162 100 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.260 100 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.260 100 G C 1.151 176.225 174.900 0.291 0.000 0.976 100 G CA 0.649 45.882 45.100 0.222 0.000 0.655 100 G HN 0.333 nan 8.290 nan 0.000 0.533 101 R N 0.079 120.665 120.500 0.143 0.000 2.082 101 R HA -0.046 4.288 4.340 -0.009 0.000 0.234 101 R C 2.066 178.493 176.300 0.212 0.000 1.136 101 R CA 1.870 58.074 56.100 0.173 0.000 0.935 101 R CB -0.334 30.004 30.300 0.064 0.000 0.842 101 R HN 0.390 nan 8.270 nan 0.000 0.430 102 D N 0.213 120.706 120.400 0.155 0.000 2.144 102 D HA -0.088 4.546 4.640 -0.009 0.000 0.200 102 D C 1.795 178.109 176.300 0.024 0.000 0.978 102 D CA 1.295 55.333 54.000 0.063 0.000 0.833 102 D CB -0.184 40.639 40.800 0.038 0.000 0.961 102 D HN 0.269 nan 8.370 nan 0.000 0.470 103 A N 0.770 123.664 122.820 0.122 0.000 1.902 103 A HA -0.196 4.119 4.320 -0.009 0.000 0.217 103 A C 2.054 179.704 177.584 0.111 0.000 1.181 103 A CA 0.996 53.095 52.037 0.104 0.000 0.623 103 A CB -0.951 18.144 19.000 0.158 0.000 0.818 103 A HN 0.235 nan 8.150 nan 0.000 0.443 104 F N 0.665 120.637 119.950 0.038 0.000 2.186 104 F HA -0.114 4.409 4.527 -0.007 0.000 0.299 104 F C 2.212 178.039 175.800 0.045 0.000 1.090 104 F CA 1.579 59.590 58.000 0.019 0.000 1.307 104 F CB -0.388 38.705 39.000 0.154 0.000 1.019 104 F HN 0.023 nan 8.300 nan 0.000 0.489 105 V N 0.865 120.740 119.914 -0.065 0.000 2.287 105 V HA -0.325 3.789 4.120 -0.009 0.000 0.248 105 V C 2.537 178.478 176.094 -0.256 0.000 1.053 105 V CA 2.136 64.316 62.300 -0.201 0.000 1.027 105 V CB -0.780 30.991 31.823 -0.086 0.000 0.646 105 V HN 0.367 nan 8.190 nan 0.000 0.447 106 L N -0.053 121.051 121.223 -0.199 0.000 2.083 106 L HA -0.141 4.193 4.340 -0.009 0.000 0.209 106 L C 2.673 179.421 176.870 -0.204 0.000 1.083 106 L CA 1.491 56.206 54.840 -0.208 0.000 0.752 106 L CB -0.796 41.149 42.059 -0.191 0.000 0.899 106 L HN 0.368 nan 8.230 nan 0.000 0.433 107 A N -0.692 122.031 122.820 -0.161 0.000 1.929 107 A HA -0.141 4.174 4.320 -0.009 0.000 0.216 107 A C 2.494 179.906 177.584 -0.287 0.000 1.176 107 A CA 1.721 53.705 52.037 -0.088 0.000 0.628 107 A CB -0.490 18.588 19.000 0.130 0.000 0.816 107 A HN 0.333 nan 8.150 nan 0.000 0.444 108 S N -0.319 115.114 115.700 -0.445 0.000 2.419 108 S HA -0.108 4.356 4.470 -0.009 0.000 0.233 108 S C 1.664 175.922 174.600 -0.569 0.000 1.016 108 S CA 1.424 59.234 58.200 -0.650 0.000 0.974 108 S CB -0.255 62.538 63.200 -0.677 0.000 0.786 108 S HN 0.345 nan 8.310 nan 0.000 0.492 109 V N 0.080 119.748 119.914 -0.411 0.000 3.041 109 V HA 0.209 4.323 4.120 -0.009 0.000 0.260 109 V C 1.818 177.713 176.094 -0.331 0.000 1.105 109 V CA 1.147 63.248 62.300 -0.331 0.000 1.125 109 V CB -0.328 31.339 31.823 -0.260 0.000 0.730 109 V HN 0.629 nan 8.190 nan 0.000 0.479 110 G N -1.614 106.970 108.800 -0.361 0.000 2.367 110 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.181 110 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.181 110 G C 0.234 175.004 174.900 -0.217 0.000 1.000 110 G CA -0.090 44.826 45.100 -0.306 0.000 0.693 110 G HN 0.365 nan 8.290 nan 0.000 0.480 111 C N 1.760 120.939 119.300 -0.203 0.000 2.652 111 C HA 0.579 5.034 4.460 -0.009 0.000 0.412 111 C C 1.167 176.107 174.990 -0.084 0.000 1.294 111 C CA -0.175 58.749 59.018 -0.156 0.000 2.127 111 C CB 0.130 27.770 27.740 -0.167 0.000 2.691 111 C HN 0.458 nan 8.230 nan 0.000 0.615 112 R N 1.624 122.091 120.500 -0.054 0.000 2.210 112 R HA 0.502 4.836 4.340 -0.009 0.000 0.338 112 R C -0.896 175.408 176.300 0.006 0.000 1.062 112 R CA -0.108 55.990 56.100 -0.003 0.000 0.902 112 R CB 0.598 30.899 30.300 0.001 0.000 1.050 112 R HN 0.564 nan 8.270 nan 0.000 0.461 113 V N 4.252 124.185 119.914 0.031 0.000 2.513 113 V HA 0.492 4.606 4.120 -0.009 0.000 0.299 113 V C 0.303 176.436 176.094 0.066 0.000 1.035 113 V CA -0.804 61.521 62.300 0.041 0.000 0.889 113 V CB 1.926 33.771 31.823 0.037 0.000 0.988 113 V HN 0.734 nan 8.190 nan 0.000 0.440 117 E N 2.325 122.622 120.200 0.162 0.000 2.241 117 E HA 0.544 4.889 4.350 -0.009 0.000 0.263 117 E C 0.306 177.044 176.600 0.231 0.000 0.882 117 E CA -0.517 55.971 56.400 0.147 0.000 0.769 117 E CB 1.373 31.123 29.700 0.083 0.000 1.185 117 E HN 0.511 nan 8.360 nan 0.000 0.415 118 R N 3.318 123.934 120.500 0.194 0.000 2.223 118 R HA 0.205 4.540 4.340 -0.009 0.000 0.198 118 R C 0.368 176.817 176.300 0.248 0.000 0.984 118 R CA -0.163 56.084 56.100 0.245 0.000 1.018 118 R CB -0.006 30.376 30.300 0.136 0.000 0.945 118 R HN 0.268 nan 8.270 nan 0.000 0.479 119 N N 2.954 121.724 118.700 0.116 0.000 2.405 119 N HA 0.050 4.784 4.740 -0.009 0.000 0.260 119 N C -1.638 173.851 175.510 -0.035 0.000 1.152 119 N CA -1.682 51.399 53.050 0.052 0.000 0.948 119 N CB 1.504 39.981 38.487 -0.018 0.000 1.111 119 N HN 0.031 nan 8.380 nan 0.000 0.485 120 P HA -0.159 nan 4.420 nan 0.000 0.216 120 P C 1.424 178.596 177.300 -0.213 0.000 1.150 120 P CA 0.942 64.014 63.100 -0.046 0.000 0.843 120 P CB 0.445 32.302 31.700 0.261 0.000 0.787 121 V N 0.232 120.068 119.914 -0.129 0.000 2.358 121 V HA -0.169 3.945 4.120 -0.009 0.000 0.246 121 V C 2.878 178.833 176.094 -0.232 0.000 1.047 121 V CA 1.622 63.822 62.300 -0.167 0.000 1.035 121 V CB -1.051 30.722 31.823 -0.083 0.000 0.658 121 V HN -0.059 nan 8.190 nan 0.000 0.452 122 V N 0.380 120.195 119.914 -0.165 0.000 2.427 122 V HA -0.211 3.904 4.120 -0.009 0.000 0.248 122 V C 2.659 178.610 176.094 -0.238 0.000 1.051 122 V CA 1.812 64.060 62.300 -0.086 0.000 1.048 122 V CB -1.133 30.727 31.823 0.061 0.000 0.666 122 V HN 0.547 nan 8.190 nan 0.000 0.456 123 A N 0.152 122.711 122.820 -0.435 0.000 1.930 123 A HA -0.045 4.269 4.320 -0.009 0.000 0.217 123 A C 2.433 179.398 177.584 -1.033 0.000 1.175 123 A CA 1.865 53.513 52.037 -0.647 0.000 0.627 123 A CB -0.689 17.802 19.000 -0.848 0.000 0.815 123 A HN 0.547 nan 8.150 nan 0.000 0.443 124 A N -0.253 121.767 122.820 -1.333 0.000 1.902 124 A HA -0.027 4.288 4.320 -0.009 0.000 0.217 124 A C 2.161 179.431 177.584 -0.523 0.000 1.181 124 A CA 1.469 52.734 52.037 -1.286 0.000 0.623 124 A CB -0.567 17.792 19.000 -1.069 0.000 0.818 124 A HN 0.465 nan 8.150 nan 0.000 0.443 125 L N -0.829 120.184 121.223 -0.352 0.000 2.056 125 L HA -0.151 4.183 4.340 -0.009 0.000 0.207 125 L C 2.562 179.333 176.870 -0.166 0.000 1.078 125 L CA 0.991 55.724 54.840 -0.179 0.000 0.749 125 L CB -0.440 41.561 42.059 -0.097 0.000 0.901 125 L HN 0.367 nan 8.230 nan 0.000 0.433 126 L N -0.514 120.605 121.223 -0.174 0.000 2.056 126 L HA -0.233 4.102 4.340 -0.009 0.000 0.207 126 L C 2.203 179.038 176.870 -0.058 0.000 1.078 126 L CA 1.360 56.147 54.840 -0.089 0.000 0.749 126 L CB -0.469 41.570 42.059 -0.033 0.000 0.901 126 L HN 0.283 nan 8.230 nan 0.000 0.433 127 D N 0.048 120.380 120.400 -0.113 0.000 2.123 127 D HA -0.277 4.358 4.640 -0.009 0.000 0.196 127 D C 1.783 178.076 176.300 -0.012 0.000 0.992 127 D CA 1.523 55.520 54.000 -0.005 0.000 0.833 127 D CB 0.083 40.944 40.800 0.101 0.000 0.954 127 D HN 0.253 nan 8.370 nan 0.000 0.455 128 D N -1.191 119.183 120.400 -0.044 0.000 2.144 128 D HA -0.050 4.584 4.640 -0.009 0.000 0.200 128 D C 2.118 178.392 176.300 -0.044 0.000 0.978 128 D CA 1.510 55.497 54.000 -0.022 0.000 0.833 128 D CB -0.475 40.315 40.800 -0.016 0.000 0.961 128 D HN 0.283 nan 8.370 nan 0.000 0.470 129 G N -0.121 108.629 108.800 -0.084 0.000 2.408 129 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.217 129 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.217 129 G C 1.434 176.329 174.900 -0.010 0.000 1.150 129 G CA 0.495 45.509 45.100 -0.145 0.000 0.776 129 G HN 0.223 nan 8.290 nan 0.000 0.542 130 L N 1.035 122.235 121.223 -0.038 0.000 2.056 130 L HA -0.001 4.334 4.340 -0.009 0.000 0.207 130 L C 3.148 179.647 176.870 -0.618 0.000 1.078 130 L CA 1.867 56.458 54.840 -0.415 0.000 0.749 130 L CB -1.171 40.572 42.059 -0.527 0.000 0.901 130 L HN 0.139 nan 8.230 nan 0.000 0.433 131 T N -0.775 113.615 114.554 -0.274 0.000 2.652 131 T HA -0.243 4.101 4.350 -0.009 0.000 0.267 131 T C 2.079 176.745 174.700 -0.056 0.000 1.039 131 T CA 1.577 63.614 62.100 -0.104 0.000 1.153 131 T CB -0.209 68.659 68.868 0.000 0.000 0.863 131 T HN 0.252 nan 8.240 nan 0.000 0.428 132 R N 0.356 120.830 120.500 -0.043 0.000 2.096 132 R HA -0.032 4.303 4.340 -0.009 0.000 0.235 132 R C 2.864 179.158 176.300 -0.009 0.000 1.127 132 R CA 1.229 57.324 56.100 -0.008 0.000 0.968 132 R CB -0.648 29.655 30.300 0.005 0.000 0.861 132 R HN 0.465 nan 8.270 nan 0.000 0.440 133 G N -0.004 108.770 108.800 -0.044 0.000 2.402 133 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.216 133 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.216 133 G C 0.865 175.772 174.900 0.010 0.000 1.162 133 G CA 0.453 45.535 45.100 -0.031 0.000 0.777 133 G HN 0.229 nan 8.290 nan 0.000 0.539 134 Y N 1.189 121.458 120.300 -0.051 0.000 2.352 134 Y HA 0.134 4.678 4.550 -0.010 0.000 0.292 134 Y C 2.968 178.835 175.900 -0.056 0.000 1.136 134 Y CA -0.079 57.974 58.100 -0.078 0.000 1.227 134 Y CB -0.812 37.624 38.460 -0.041 0.000 0.991 134 Y HN 0.270 nan 8.280 nan 0.000 0.545 135 A N -0.361 122.531 122.820 0.121 0.000 2.119 135 A HA -0.071 4.243 4.320 -0.009 0.000 0.216 135 A C 0.678 178.286 177.584 0.039 0.000 1.152 135 A CA 0.350 52.428 52.037 0.068 0.000 0.708 135 A CB -0.778 18.254 19.000 0.053 0.000 0.805 135 A HN 0.302 nan 8.150 nan 0.000 0.460 136 D N -0.633 119.784 120.400 0.029 0.000 2.472 136 D HA 0.337 4.971 4.640 -0.009 0.000 0.237 136 D C 1.125 177.434 176.300 0.014 0.000 1.141 136 D CA 0.739 54.750 54.000 0.018 0.000 0.875 136 D CB 0.878 41.682 40.800 0.007 0.000 1.192 136 D HN 0.130 nan 8.370 nan 0.000 0.450 137 A N 3.318 126.154 122.820 0.027 0.000 2.169 137 A HA -0.066 4.249 4.320 -0.009 0.000 0.212 137 A C 1.677 179.287 177.584 0.044 0.000 1.153 137 A CA 0.670 52.725 52.037 0.031 0.000 0.756 137 A CB -0.028 18.992 19.000 0.033 0.000 0.813 137 A HN 0.706 nan 8.150 nan 0.000 0.471 138 D N -0.144 120.289 120.400 0.054 0.000 2.369 138 D HA 0.030 4.665 4.640 -0.009 0.000 0.231 138 D C 1.794 178.169 176.300 0.125 0.000 0.967 138 D CA 1.444 55.504 54.000 0.099 0.000 0.905 138 D CB 0.178 41.049 40.800 0.118 0.000 1.044 138 D HN 0.537 nan 8.370 nan 0.000 0.487 139 I N -2.712 117.863 120.570 0.008 0.000 4.035 139 I HA 0.364 4.529 4.170 -0.009 0.000 0.321 139 I C 2.141 177.891 176.117 -0.611 0.000 1.289 139 I CA 0.281 61.372 61.300 -0.348 0.000 1.236 139 I CB -0.046 37.769 38.000 -0.307 0.000 1.076 139 I HN -0.153 nan 8.210 nan 0.000 0.418 140 G N 2.287 110.946 108.800 -0.234 0.000 2.624 140 G HA2 -0.323 3.631 3.960 -0.009 0.000 0.221 140 G HA3 -0.323 3.631 3.960 -0.009 0.000 0.221 140 G C 1.545 176.336 174.900 -0.182 0.000 1.169 140 G CA 1.390 46.410 45.100 -0.133 0.000 0.771 140 G HN 0.535 nan 8.290 nan 0.000 0.598 141 G N 0.607 109.323 108.800 -0.140 0.000 2.433 141 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.216 141 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.216 141 G C 1.719 176.592 174.900 -0.044 0.000 1.186 141 G CA 1.263 46.320 45.100 -0.071 0.000 0.779 141 G HN 0.699 nan 8.290 nan 0.000 0.543 142 W N 0.233 121.533 121.300 -0.001 0.000 2.518 142 W HA 0.219 4.875 4.660 -0.006 0.000 0.273 142 W C 1.730 178.248 176.519 -0.001 0.000 1.247 142 W CA 0.238 57.575 57.345 -0.014 0.000 1.288 142 W CB -0.897 28.553 29.460 -0.017 0.000 1.107 142 W HN 0.151 nan 8.180 nan 0.000 0.586 143 L N 2.282 123.133 121.223 -0.620 0.000 2.083 143 L HA -0.212 4.122 4.340 -0.009 0.000 0.209 143 L C 2.808 179.657 176.870 -0.036 0.000 1.083 143 L CA 2.184 56.753 54.840 -0.451 0.000 0.752 143 L CB -0.912 40.826 42.059 -0.534 0.000 0.899 143 L HN 0.009 nan 8.230 nan 0.000 0.433 144 Q N -0.664 118.974 119.800 -0.270 0.000 2.181 144 Q HA -0.250 4.085 4.340 -0.009 0.000 0.205 144 Q C 1.911 177.777 176.000 -0.223 0.000 0.980 144 Q CA 1.930 57.352 55.803 -0.635 0.000 0.862 144 Q CB -0.103 28.189 28.738 -0.744 0.000 0.905 144 Q HN 0.808 nan 8.270 nan 0.000 0.429 145 E N 0.042 120.203 120.200 -0.065 0.000 2.166 145 E HA -0.030 4.314 4.350 -0.009 0.000 0.192 145 E C 1.664 178.306 176.600 0.070 0.000 0.967 145 E CA 0.131 56.536 56.400 0.008 0.000 0.840 145 E CB 0.022 29.741 29.700 0.033 0.000 0.795 145 E HN 0.113 nan 8.360 nan 0.000 0.470 146 R N 0.129 120.720 120.500 0.153 0.000 2.300 146 R HA 0.241 4.575 4.340 -0.009 0.000 0.199 146 R C -0.149 176.238 176.300 0.145 0.000 0.920 146 R CA 0.034 56.234 56.100 0.167 0.000 1.046 146 R CB 0.362 30.818 30.300 0.259 0.000 0.984 146 R HN 0.151 nan 8.270 nan 0.000 0.493 147 L N 1.478 122.782 121.223 0.135 0.000 2.518 147 L HA 0.267 4.602 4.340 -0.009 0.000 0.262 147 L C -1.342 175.612 176.870 0.141 0.000 0.982 147 L CA -0.292 54.607 54.840 0.099 0.000 0.873 147 L CB 1.598 43.666 42.059 0.014 0.000 1.198 147 L HN -0.075 nan 8.230 nan 0.000 0.427 148 Q N 3.195 123.072 119.800 0.128 0.000 2.399 148 Q HA 0.692 5.027 4.340 -0.009 0.000 0.276 148 Q C -1.533 174.552 176.000 0.142 0.000 1.098 148 Q CA -1.108 54.790 55.803 0.159 0.000 0.827 148 Q CB 3.256 32.071 28.738 0.127 0.000 1.386 148 Q HN 0.569 nan 8.270 nan 0.000 0.443 149 L N 1.442 122.764 121.223 0.164 0.000 2.346 149 L HA 0.617 4.951 4.340 -0.009 0.000 0.276 149 L C -1.649 175.331 176.870 0.183 0.000 1.006 149 L CA -0.326 54.612 54.840 0.165 0.000 0.817 149 L CB 1.427 43.586 42.059 0.167 0.000 1.272 149 L HN 0.590 nan 8.230 nan 0.000 0.421 150 I N 4.337 125.017 120.570 0.183 0.000 2.447 150 I HA 0.295 4.460 4.170 -0.009 0.000 0.287 150 I C -0.829 175.446 176.117 0.263 0.000 1.023 150 I CA -0.567 60.849 61.300 0.194 0.000 1.083 150 I CB 1.642 39.727 38.000 0.142 0.000 1.245 150 I HN 0.657 nan 8.210 nan 0.000 0.434 151 H N 6.958 126.138 119.070 0.182 0.000 2.640 151 H HA 0.747 5.298 4.556 -0.009 0.000 0.297 151 H C -0.624 174.789 175.328 0.143 0.000 1.073 151 H CA -0.283 55.890 56.048 0.209 0.000 1.305 151 H CB 0.727 30.706 29.762 0.361 0.000 1.404 151 H HN 0.859 nan 8.280 nan 0.000 0.459 152 A N 3.360 126.321 122.820 0.235 0.000 2.361 152 A HA 0.246 4.560 4.320 -0.009 0.000 0.297 152 A C -1.311 176.337 177.584 0.106 0.000 1.036 152 A CA -0.477 51.598 52.037 0.064 0.000 0.589 152 A CB 0.663 19.683 19.000 0.034 0.000 1.418 152 A HN 0.534 nan 8.150 nan 0.000 0.539 153 S N -0.390 115.346 115.700 0.059 0.000 2.554 153 S HA 0.523 4.987 4.470 -0.009 0.000 0.278 153 S C 0.788 175.419 174.600 0.052 0.000 1.242 153 S CA 0.295 58.530 58.200 0.058 0.000 1.051 153 S CB 0.859 64.081 63.200 0.037 0.000 0.986 153 S HN 1.000 nan 8.310 nan 0.000 0.502 154 S N 4.156 119.888 115.700 0.053 0.000 2.603 154 S HA 0.200 4.665 4.470 -0.009 0.000 0.220 154 S C 1.079 175.697 174.600 0.029 0.000 0.967 154 S CA -0.008 58.220 58.200 0.046 0.000 0.920 154 S CB -0.247 62.982 63.200 0.049 0.000 0.773 154 S HN 0.695 nan 8.310 nan 0.000 0.529 155 L N 1.045 122.282 121.223 0.024 0.000 2.640 155 L HA 0.167 4.502 4.340 -0.009 0.000 0.230 155 L C 1.733 178.611 176.870 0.013 0.000 1.123 155 L CA 0.561 55.410 54.840 0.014 0.000 0.900 155 L CB 0.021 42.086 42.059 0.010 0.000 1.146 155 L HN 0.422 nan 8.230 nan 0.000 0.484 156 T N -6.076 108.489 114.554 0.017 0.000 3.304 156 T HA 0.182 4.527 4.350 -0.009 0.000 0.269 156 T C 1.379 176.089 174.700 0.017 0.000 0.895 156 T CA 0.527 62.635 62.100 0.014 0.000 0.948 156 T CB 0.168 69.043 68.868 0.010 0.000 1.242 156 T HN -0.002 nan 8.240 nan 0.000 0.522 157 A N 0.596 123.430 122.820 0.023 0.000 2.275 157 A HA 0.603 4.918 4.320 -0.009 0.000 0.212 157 A C 1.930 179.535 177.584 0.035 0.000 1.201 157 A CA 0.112 52.166 52.037 0.027 0.000 0.843 157 A CB -0.465 18.554 19.000 0.032 0.000 0.873 157 A HN 0.346 nan 8.150 nan 0.000 0.492 158 L N -0.605 120.638 121.223 0.034 0.000 2.095 158 L HA 0.009 4.344 4.340 -0.009 0.000 0.204 158 L C 2.209 179.098 176.870 0.032 0.000 1.080 158 L CA 2.446 57.308 54.840 0.037 0.000 0.759 158 L CB -0.613 41.467 42.059 0.035 0.000 0.914 158 L HN 0.291 nan 8.230 nan 0.000 0.439 159 T N -0.908 113.661 114.554 0.025 0.000 3.072 159 T HA -0.081 4.264 4.350 -0.009 0.000 0.266 159 T C 0.892 175.605 174.700 0.022 0.000 1.127 159 T CA 1.245 63.358 62.100 0.022 0.000 1.107 159 T CB -0.288 68.590 68.868 0.016 0.000 0.910 159 T HN 0.307 nan 8.240 nan 0.000 0.513 160 D N 0.302 120.716 120.400 0.024 0.000 2.350 160 D HA 0.129 4.763 4.640 -0.009 0.000 0.213 160 D C 0.240 176.556 176.300 0.027 0.000 1.031 160 D CA -0.038 53.975 54.000 0.023 0.000 0.861 160 D CB 0.070 40.882 40.800 0.020 0.000 0.926 160 D HN 0.268 nan 8.370 nan 0.000 0.520 161 I N 1.152 121.742 120.570 0.033 0.000 2.618 161 I HA 0.156 4.321 4.170 -0.009 0.000 0.284 161 I C 0.718 176.855 176.117 0.034 0.000 1.146 161 I CA 0.659 61.982 61.300 0.038 0.000 1.425 161 I CB 0.250 38.277 38.000 0.045 0.000 1.383 161 I HN -0.154 nan 8.210 nan 0.000 0.562 162 T N 7.187 121.760 114.554 0.033 0.000 3.012 162 T HA 0.540 4.884 4.350 -0.009 0.000 0.330 162 T C -2.543 172.174 174.700 0.029 0.000 1.321 162 T CA -0.886 61.232 62.100 0.029 0.000 1.067 162 T CB 1.630 70.512 68.868 0.024 0.000 1.235 162 T HN 0.558 nan 8.240 nan 0.000 0.479 163 P HA 0.335 nan 4.420 nan 0.000 0.271 163 P C -0.512 176.807 177.300 0.032 0.000 1.218 163 P CA -0.533 62.584 63.100 0.027 0.000 0.780 163 P CB 0.615 32.330 31.700 0.025 0.000 0.901 164 R N 2.541 123.060 120.500 0.032 0.000 2.570 164 R HA 0.183 4.518 4.340 -0.009 0.000 0.277 164 R C -1.694 174.631 176.300 0.042 0.000 1.039 164 R CA -0.998 55.124 56.100 0.037 0.000 1.065 164 R CB -0.097 30.225 30.300 0.035 0.000 0.964 164 R HN 0.510 nan 8.270 nan 0.000 0.428 165 P HA 0.129 nan 4.420 nan 0.000 0.279 165 P C -0.570 176.766 177.300 0.060 0.000 1.252 165 P CA -0.405 62.725 63.100 0.050 0.000 0.811 165 P CB 1.019 32.750 31.700 0.051 0.000 1.035 166 Q N -0.262 119.580 119.800 0.070 0.000 2.187 166 Q HA 0.082 4.416 4.340 -0.009 0.000 0.199 166 Q C 0.335 176.394 176.000 0.098 0.000 0.957 166 Q CA 1.163 57.025 55.803 0.098 0.000 0.857 166 Q CB -0.081 28.752 28.738 0.159 0.000 0.929 166 Q HN 0.251 nan 8.270 nan 0.000 0.453 167 V N -0.028 119.934 119.914 0.080 0.000 2.735 167 V HA 0.454 4.568 4.120 -0.009 0.000 0.310 167 V C -0.924 175.230 176.094 0.100 0.000 1.061 167 V CA -0.956 61.398 62.300 0.090 0.000 0.913 167 V CB 2.401 34.266 31.823 0.070 0.000 1.005 167 V HN -0.229 nan 8.190 nan 0.000 0.428 168 V N 4.025 124.014 119.914 0.125 0.000 2.487 168 V HA 0.421 4.535 4.120 -0.009 0.000 0.298 168 V C -1.164 175.050 176.094 0.200 0.000 1.028 168 V CA -0.748 61.633 62.300 0.136 0.000 0.860 168 V CB 1.659 33.540 31.823 0.096 0.000 0.991 168 V HN 0.765 nan 8.190 nan 0.000 0.427 169 Y N 5.894 126.238 120.300 0.073 0.000 2.342 169 Y HA 0.749 5.294 4.550 -0.008 0.000 0.334 169 Y C -0.745 175.217 175.900 0.104 0.000 1.067 169 Y CA -1.133 57.023 58.100 0.094 0.000 1.128 169 Y CB 1.361 39.869 38.460 0.079 0.000 1.200 169 Y HN 0.513 nan 8.280 nan 0.000 0.464 170 L N 5.883 126.799 121.223 -0.512 0.000 2.409 170 L HA 0.361 4.695 4.340 -0.009 0.000 0.272 170 L C -1.219 175.323 176.870 -0.546 0.000 0.980 170 L CA -0.652 53.950 54.840 -0.397 0.000 0.826 170 L CB 1.941 43.917 42.059 -0.139 0.000 1.268 170 L HN 0.614 nan 8.230 nan 0.000 0.407 171 D N 3.873 124.055 120.400 -0.363 0.000 2.968 171 D HA 0.233 4.868 4.640 -0.009 0.000 0.301 171 D C -2.192 174.084 176.300 -0.039 0.000 1.226 171 D CA -1.018 52.861 54.000 -0.203 0.000 0.746 171 D CB 1.033 41.733 40.800 -0.165 0.000 1.278 171 D HN 0.161 nan 8.370 nan 0.000 0.544 175 P HA 0.120 nan 4.420 nan 0.000 0.231 175 P C -0.901 176.194 177.300 -0.341 0.000 1.756 175 P CA 0.185 62.934 63.100 -0.584 0.000 0.990 175 P CB -0.539 30.799 31.700 -0.602 0.000 1.973 176 H N 2.128 121.258 119.070 0.099 0.000 3.167 176 H HA -0.003 4.547 4.556 -0.010 0.000 0.306 176 H C 1.402 176.798 175.328 0.113 0.000 0.965 176 H CA 0.697 56.888 56.048 0.238 0.000 1.408 176 H CB 0.828 30.706 29.762 0.194 0.000 1.406 176 H HN 0.202 nan 8.280 nan 0.000 0.576 177 R N 2.133 122.790 120.500 0.261 0.000 2.164 177 R HA 0.047 4.381 4.340 -0.009 0.000 0.198 177 R C 0.385 176.760 176.300 0.124 0.000 1.028 177 R CA 0.222 56.409 56.100 0.145 0.000 1.083 177 R CB 0.267 30.637 30.300 0.118 0.000 1.026 177 R HN 0.684 nan 8.270 nan 0.000 0.514 178 Q N 1.791 121.678 119.800 0.145 0.000 2.274 178 Q HA 0.015 4.349 4.340 -0.009 0.000 0.280 178 Q C 0.624 176.664 176.000 0.066 0.000 1.047 178 Q CA 0.146 56.005 55.803 0.093 0.000 0.907 178 Q CB 0.728 29.522 28.738 0.094 0.000 1.171 178 Q HN -0.208 nan 8.270 nan 0.000 0.381 179 K N 1.147 121.574 120.400 0.044 0.000 2.504 179 K HA -0.079 4.235 4.320 -0.009 0.000 0.195 179 K C 1.709 178.317 176.600 0.015 0.000 1.036 179 K CA 0.469 56.774 56.287 0.029 0.000 0.984 179 K CB -0.072 32.442 32.500 0.023 0.000 0.788 179 K HN 0.452 nan 8.250 nan 0.000 0.488 180 S N 0.799 116.508 115.700 0.016 0.000 2.406 180 S HA -0.030 4.434 4.470 -0.009 0.000 0.228 180 S C 1.864 176.452 174.600 -0.020 0.000 1.020 180 S CA 0.971 59.173 58.200 0.004 0.000 0.965 180 S CB 0.036 63.244 63.200 0.013 0.000 0.798 180 S HN 0.365 nan 8.310 nan 0.000 0.488 181 A N 0.397 123.193 122.820 -0.040 0.000 2.119 181 A HA 0.361 4.676 4.320 -0.009 0.000 0.216 181 A C 1.351 178.869 177.584 -0.110 0.000 1.152 181 A CA 0.420 52.379 52.037 -0.130 0.000 0.708 181 A CB -0.212 18.624 19.000 -0.274 0.000 0.805 181 A HN 0.529 nan 8.150 nan 0.000 0.460 182 L N 0.577 121.776 121.223 -0.040 0.000 3.084 182 L HA 0.172 4.507 4.340 -0.009 0.000 0.238 182 L C 0.674 177.540 176.870 -0.006 0.000 1.327 182 L CA -0.340 54.493 54.840 -0.012 0.000 1.094 182 L CB 0.774 42.845 42.059 0.019 0.000 1.477 182 L HN 0.167 nan 8.230 nan 0.000 0.514 183 V N -0.855 119.049 119.914 -0.015 0.000 2.743 183 V HA -0.015 4.100 4.120 -0.009 0.000 0.237 183 V C 1.009 177.097 176.094 -0.011 0.000 1.113 183 V CA 0.190 62.485 62.300 -0.010 0.000 1.141 183 V CB 0.008 31.824 31.823 -0.011 0.000 0.873 183 V HN 0.570 nan 8.190 nan 0.000 0.486 184 K N 2.450 122.839 120.400 -0.018 0.000 2.436 184 K HA 0.020 4.334 4.320 -0.009 0.000 0.275 184 K C 1.083 177.677 176.600 -0.011 0.000 0.999 184 K CA 0.137 56.413 56.287 -0.020 0.000 0.980 184 K CB 0.486 32.969 32.500 -0.030 0.000 0.919 184 K HN 0.425 nan 8.250 nan 0.000 0.484 185 K N 1.845 122.239 120.400 -0.010 0.000 2.026 185 K HA -0.197 4.117 4.320 -0.009 0.000 0.208 185 K C 0.688 177.292 176.600 0.007 0.000 1.048 185 K CA 1.068 57.355 56.287 0.001 0.000 0.929 185 K CB -0.246 32.253 32.500 -0.001 0.000 0.713 185 K HN 0.773 nan 8.250 nan 0.000 0.439 189 V N 0.854 120.812 119.914 0.075 0.000 2.341 189 V HA -0.033 4.081 4.120 -0.009 0.000 0.240 189 V C 1.704 177.867 176.094 0.114 0.000 1.035 189 V CA 1.807 64.154 62.300 0.079 0.000 1.033 189 V CB -0.424 31.447 31.823 0.080 0.000 0.678 189 V HN 0.158 nan 8.190 nan 0.000 0.464 190 F N 0.881 120.826 119.950 -0.009 0.000 2.126 190 F HA -0.277 4.245 4.527 -0.008 0.000 0.299 190 F C 2.654 178.459 175.800 0.007 0.000 1.096 190 F CA 1.966 59.962 58.000 -0.008 0.000 1.255 190 F CB -0.024 38.969 39.000 -0.011 0.000 0.997 190 F HN 0.166 nan 8.300 nan 0.000 0.479 191 Q N -0.796 119.057 119.800 0.088 0.000 2.224 191 Q HA -0.155 4.180 4.340 -0.009 0.000 0.203 191 Q C 2.129 178.099 176.000 -0.050 0.000 0.970 191 Q CA 1.525 57.334 55.803 0.010 0.000 0.865 191 Q CB -0.234 28.561 28.738 0.095 0.000 0.922 191 Q HN 0.305 nan 8.270 nan 0.000 0.445 192 S N 0.580 116.261 115.700 -0.031 0.000 2.515 192 S HA -0.051 4.414 4.470 -0.009 0.000 0.231 192 S C 1.544 176.098 174.600 -0.077 0.000 0.987 192 S CA 0.440 58.617 58.200 -0.038 0.000 0.936 192 S CB 0.073 63.266 63.200 -0.011 0.000 0.766 192 S HN 0.239 nan 8.310 nan 0.000 0.528 193 L N 1.668 122.805 121.223 -0.143 0.000 2.265 193 L HA 0.188 4.522 4.340 -0.009 0.000 0.195 193 L C 2.168 178.905 176.870 -0.223 0.000 1.083 193 L CA 1.152 55.883 54.840 -0.181 0.000 0.798 193 L CB -0.624 41.295 42.059 -0.232 0.000 0.989 193 L HN 0.185 nan 8.230 nan 0.000 0.472 194 V N -1.728 117.969 119.914 -0.361 0.000 2.599 194 V HA 0.472 4.586 4.120 -0.009 0.000 0.245 194 V C 1.335 177.324 176.094 -0.175 0.000 1.046 194 V CA 0.408 62.528 62.300 -0.301 0.000 1.065 194 V CB -1.527 30.017 31.823 -0.465 0.000 0.703 194 V HN 0.744 nan 8.190 nan 0.000 0.464 195 G N 0.762 109.471 108.800 -0.152 0.000 2.877 195 G HA2 -0.153 3.802 3.960 -0.009 0.000 0.279 195 G HA3 -0.153 3.802 3.960 -0.009 0.000 0.279 195 G C -2.449 172.409 174.900 -0.070 0.000 1.431 195 G CA -0.351 44.699 45.100 -0.085 0.000 0.883 195 G HN 0.623 nan 8.290 nan 0.000 0.547 196 P HA 0.228 nan 4.420 nan 0.000 0.268 196 P C -0.462 176.793 177.300 -0.074 0.000 1.205 196 P CA -0.058 62.991 63.100 -0.085 0.000 0.771 196 P CB 0.447 32.069 31.700 -0.129 0.000 0.858 197 D N 3.381 123.744 120.400 -0.062 0.000 2.435 197 D HA 0.044 4.679 4.640 -0.009 0.000 0.230 197 D C 1.439 177.705 176.300 -0.056 0.000 1.215 197 D CA 0.095 54.069 54.000 -0.044 0.000 0.947 197 D CB 0.457 41.246 40.800 -0.018 0.000 1.048 197 D HN 0.320 nan 8.370 nan 0.000 0.512 198 L N 1.533 122.722 121.223 -0.057 0.000 2.081 198 L HA -0.220 4.115 4.340 -0.009 0.000 0.212 198 L C 1.650 178.493 176.870 -0.044 0.000 1.080 198 L CA 1.224 56.029 54.840 -0.058 0.000 0.754 198 L CB -0.222 41.808 42.059 -0.048 0.000 0.893 198 L HN 0.289 nan 8.230 nan 0.000 0.433 199 D N -0.530 119.851 120.400 -0.032 0.000 2.460 199 D HA 0.095 4.729 4.640 -0.009 0.000 0.229 199 D C 1.576 177.865 176.300 -0.019 0.000 1.170 199 D CA 0.516 54.503 54.000 -0.023 0.000 0.827 199 D CB 0.237 41.028 40.800 -0.015 0.000 0.973 199 D HN 0.135 nan 8.370 nan 0.000 0.496 200 A N 1.095 123.901 122.820 -0.022 0.000 1.940 200 A HA -0.225 4.089 4.320 -0.009 0.000 0.219 200 A C 1.755 179.331 177.584 -0.013 0.000 1.176 200 A CA 1.443 53.472 52.037 -0.014 0.000 0.631 200 A CB -0.344 18.652 19.000 -0.008 0.000 0.814 200 A HN 0.144 nan 8.150 nan 0.000 0.446 201 D N -0.329 120.062 120.400 -0.015 0.000 2.265 201 D HA -0.102 4.533 4.640 -0.009 0.000 0.208 201 D C 1.846 178.131 176.300 -0.026 0.000 0.977 201 D CA 1.321 55.311 54.000 -0.017 0.000 0.871 201 D CB -0.484 40.308 40.800 -0.013 0.000 0.925 201 D HN 0.500 nan 8.370 nan 0.000 0.485 202 G N 0.128 108.915 108.800 -0.022 0.000 2.744 202 G HA2 -0.054 3.901 3.960 -0.009 0.000 0.211 202 G HA3 -0.054 3.901 3.960 -0.009 0.000 0.211 202 G C 1.676 176.561 174.900 -0.025 0.000 1.143 202 G CA -0.093 44.994 45.100 -0.022 0.000 0.788 202 G HN 0.242 nan 8.290 nan 0.000 0.534 203 L N -0.474 120.733 121.223 -0.027 0.000 2.179 203 L HA 0.091 4.426 4.340 -0.009 0.000 0.208 203 L C 2.561 179.402 176.870 -0.048 0.000 1.096 203 L CA 0.031 54.855 54.840 -0.027 0.000 0.779 203 L CB -0.288 41.758 42.059 -0.022 0.000 0.922 203 L HN 0.185 nan 8.230 nan 0.000 0.443 204 L N 0.596 121.771 121.223 -0.080 0.000 1.989 204 L HA -0.248 4.086 4.340 -0.009 0.000 0.211 204 L C 2.509 179.310 176.870 -0.116 0.000 1.071 204 L CA 2.042 56.797 54.840 -0.141 0.000 0.749 204 L CB -0.572 41.350 42.059 -0.229 0.000 0.890 204 L HN 0.270 nan 8.230 nan 0.000 0.431 205 E N 0.202 120.351 120.200 -0.086 0.000 2.026 205 E HA -0.212 4.133 4.350 -0.009 0.000 0.206 205 E C -0.614 175.965 176.600 -0.035 0.000 1.028 205 E CA 2.606 58.972 56.400 -0.057 0.000 0.845 205 E CB -1.427 28.250 29.700 -0.038 0.000 0.772 205 E HN 0.434 nan 8.360 nan 0.000 0.462 206 P HA -0.141 nan 4.420 nan 0.000 0.220 206 P C 0.894 178.194 177.300 -0.000 0.000 1.148 206 P CA 1.922 65.018 63.100 -0.007 0.000 0.803 206 P CB -0.068 31.631 31.700 -0.001 0.000 0.782 207 A N 0.831 123.645 122.820 -0.010 0.000 1.929 207 A HA -0.116 4.198 4.320 -0.009 0.000 0.216 207 A C 2.325 179.917 177.584 0.014 0.000 1.176 207 A CA 0.970 53.010 52.037 0.005 0.000 0.628 207 A CB -0.925 18.072 19.000 -0.005 0.000 0.816 207 A HN 0.126 nan 8.150 nan 0.000 0.444 208 R N -0.695 119.801 120.500 -0.007 0.000 2.236 208 R HA -0.013 4.322 4.340 -0.009 0.000 0.208 208 R C 1.866 178.179 176.300 0.021 0.000 1.036 208 R CA 0.870 56.977 56.100 0.011 0.000 1.001 208 R CB -0.085 30.207 30.300 -0.013 0.000 0.896 208 R HN 0.484 nan 8.270 nan 0.000 0.464 209 Q N 0.454 120.263 119.800 0.014 0.000 2.212 209 Q HA -0.039 4.296 4.340 -0.009 0.000 0.199 209 Q C 2.065 178.080 176.000 0.026 0.000 0.950 209 Q CA 0.777 56.591 55.803 0.018 0.000 0.863 209 Q CB -0.055 28.691 28.738 0.012 0.000 0.944 209 Q HN 0.227 nan 8.270 nan 0.000 0.465 210 L N 0.815 122.055 121.223 0.029 0.000 2.007 210 L HA 0.169 4.503 4.340 -0.009 0.000 0.205 210 L C 0.583 177.480 176.870 0.044 0.000 1.073 210 L CA 1.049 55.910 54.840 0.036 0.000 0.744 210 L CB -0.919 41.163 42.059 0.039 0.000 0.898 210 L HN 0.004 nan 8.230 nan 0.000 0.435 211 A N -0.766 122.085 122.820 0.052 0.000 2.546 211 A HA 0.228 4.542 4.320 -0.009 0.000 0.243 211 A C 1.282 178.901 177.584 0.059 0.000 1.063 211 A CA 0.591 52.666 52.037 0.063 0.000 0.757 211 A CB -0.356 18.691 19.000 0.078 0.000 0.991 211 A HN 0.618 nan 8.150 nan 0.000 0.503 212 T N -0.640 113.950 114.554 0.061 0.000 3.081 212 T HA 0.200 4.544 4.350 -0.009 0.000 0.250 212 T C 1.076 175.811 174.700 0.058 0.000 1.100 212 T CA 0.966 63.098 62.100 0.053 0.000 1.038 212 T CB 0.023 68.920 68.868 0.049 0.000 0.962 212 T HN 0.717 nan 8.240 nan 0.000 0.516 213 K N -0.312 120.133 120.400 0.074 0.000 2.735 213 K HA 0.356 4.670 4.320 -0.009 0.000 0.197 213 K C 0.516 177.170 176.600 0.089 0.000 1.468 213 K CA -0.284 56.048 56.287 0.076 0.000 1.109 213 K CB 1.185 33.742 32.500 0.094 0.000 1.732 213 K HN 0.096 nan 8.250 nan 0.000 0.541 214 R N 0.842 121.406 120.500 0.108 0.000 2.680 214 R HA 0.412 4.746 4.340 -0.009 0.000 0.269 214 R C -1.976 174.410 176.300 0.143 0.000 1.026 214 R CA -0.476 55.698 56.100 0.124 0.000 0.889 214 R CB 2.225 32.597 30.300 0.120 0.000 1.241 214 R HN -0.129 nan 8.270 nan 0.000 0.463 215 V N 3.460 123.484 119.914 0.184 0.000 2.487 215 V HA 0.462 4.576 4.120 -0.009 0.000 0.298 215 V C -0.648 175.612 176.094 0.275 0.000 1.028 215 V CA -0.712 61.712 62.300 0.207 0.000 0.860 215 V CB 1.945 33.874 31.823 0.177 0.000 0.991 215 V HN 0.507 nan 8.190 nan 0.000 0.427 216 V N 5.482 125.564 119.914 0.281 0.000 2.459 216 V HA 0.561 4.675 4.120 -0.009 0.000 0.295 216 V C -0.343 175.942 176.094 0.319 0.000 1.029 216 V CA -0.621 61.888 62.300 0.350 0.000 0.874 216 V CB 1.945 34.023 31.823 0.424 0.000 0.985 216 V HN 0.581 nan 8.190 nan 0.000 0.438 217 V N 4.598 124.703 119.914 0.319 0.000 2.407 217 V HA 0.383 4.498 4.120 -0.009 0.000 0.291 217 V C 0.081 176.266 176.094 0.152 0.000 1.018 217 V CA -0.932 61.468 62.300 0.166 0.000 0.842 217 V CB 1.592 33.530 31.823 0.190 0.000 0.996 217 V HN 0.866 nan 8.190 nan 0.000 0.426 218 K N 5.512 125.936 120.400 0.040 0.000 2.322 218 K HA 0.457 4.772 4.320 -0.009 0.000 0.283 218 K C -0.529 175.951 176.600 -0.199 0.000 1.042 218 K CA -0.406 55.770 56.287 -0.186 0.000 0.958 218 K CB 0.486 32.924 32.500 -0.104 0.000 0.984 218 K HN 0.573 nan 8.250 nan 0.000 0.473 219 R N 4.886 125.229 120.500 -0.261 0.000 2.564 219 R HA 0.357 4.691 4.340 -0.009 0.000 0.284 219 R C -2.678 173.475 176.300 -0.246 0.000 1.031 219 R CA -2.063 53.904 56.100 -0.221 0.000 0.904 219 R CB 1.724 31.942 30.300 -0.138 0.000 1.199 219 R HN 0.610 nan 8.270 nan 0.000 0.443 220 P HA 0.012 nan 4.420 nan 0.000 0.272 220 P C -0.590 176.576 177.300 -0.224 0.000 1.240 220 P CA -0.328 62.625 63.100 -0.244 0.000 0.791 220 P CB 0.637 32.134 31.700 -0.338 0.000 0.978 221 D N 0.522 120.828 120.400 -0.156 0.000 2.472 221 D HA -0.075 4.559 4.640 -0.009 0.000 0.237 221 D C 0.556 176.780 176.300 -0.127 0.000 1.141 221 D CA 0.797 54.646 54.000 -0.252 0.000 0.875 221 D CB -0.210 40.387 40.800 -0.339 0.000 1.192 221 D HN 0.443 nan 8.370 nan 0.000 0.450 222 Y N -2.147 118.120 120.300 -0.054 0.000 4.893 222 Y HA -0.328 4.219 4.550 -0.004 0.000 0.257 222 Y C 0.918 176.805 175.900 -0.023 0.000 0.958 222 Y CA 0.690 58.775 58.100 -0.025 0.000 1.897 222 Y CB -1.983 36.475 38.460 -0.004 0.000 1.352 222 Y HN 0.508 nan 8.280 nan 0.000 0.499 223 A N 1.360 124.187 122.820 0.012 0.000 2.440 223 A HA 0.509 4.823 4.320 -0.009 0.000 0.251 223 A C -1.794 175.820 177.584 0.049 0.000 1.089 223 A CA -0.924 51.099 52.037 -0.022 0.000 0.779 223 A CB -0.008 18.743 19.000 -0.415 0.000 1.022 223 A HN 0.080 nan 8.150 nan 0.000 0.492 224 P HA 0.238 nan 4.420 nan 0.000 0.272 224 P C -2.379 174.982 177.300 0.101 0.000 1.223 224 P CA -0.873 62.292 63.100 0.109 0.000 0.784 224 P CB 0.007 31.779 31.700 0.121 0.000 0.923 225 P HA 0.042 nan 4.420 nan 0.000 0.272 225 P C -0.419 176.954 177.300 0.122 0.000 1.223 225 P CA -0.262 62.916 63.100 0.129 0.000 0.784 225 P CB 0.487 32.283 31.700 0.161 0.000 0.923 226 L N 2.617 123.914 121.223 0.123 0.000 2.490 226 L HA 0.187 4.522 4.340 -0.009 0.000 0.274 226 L C 1.274 178.156 176.870 0.019 0.000 1.201 226 L CA 1.337 56.212 54.840 0.058 0.000 0.869 226 L CB -0.979 41.092 42.059 0.021 0.000 1.123 226 L HN 0.776 nan 8.230 nan 0.000 0.484 227 A N 2.919 125.743 122.820 0.008 0.000 2.829 227 A HA -0.264 4.051 4.320 -0.009 0.000 0.267 227 A C 0.958 178.552 177.584 0.017 0.000 1.370 227 A CA 1.126 53.159 52.037 -0.006 0.000 0.900 227 A CB -2.039 16.934 19.000 -0.046 0.000 1.044 227 A HN 0.987 nan 8.150 nan 0.000 0.691 228 D N -3.371 117.056 120.400 0.045 0.000 3.059 228 D HA -0.180 4.454 4.640 -0.009 0.000 0.220 228 D C 0.060 176.404 176.300 0.073 0.000 1.169 228 D CA 1.309 55.344 54.000 0.059 0.000 0.902 228 D CB -1.832 38.994 40.800 0.043 0.000 1.116 228 D HN 0.901 nan 8.370 nan 0.000 0.417 229 V N 0.862 120.829 119.914 0.088 0.000 2.372 229 V HA 0.446 4.560 4.120 -0.009 0.000 0.261 229 V C 1.160 177.399 176.094 0.242 0.000 1.055 229 V CA -0.087 62.292 62.300 0.131 0.000 0.930 229 V CB 1.062 32.931 31.823 0.076 0.000 1.031 229 V HN 0.311 nan 8.190 nan 0.000 0.479 230 A N 4.496 127.412 122.820 0.160 0.000 2.406 230 A HA 0.616 4.930 4.320 -0.009 0.000 0.243 230 A C 0.450 178.097 177.584 0.105 0.000 1.082 230 A CA 0.200 52.310 52.037 0.121 0.000 0.786 230 A CB 0.678 19.719 19.000 0.069 0.000 1.029 230 A HN 0.852 nan 8.150 nan 0.000 0.495 231 T N 0.812 115.357 114.554 -0.015 0.000 3.193 231 T HA 0.551 4.896 4.350 -0.009 0.000 0.332 231 T C -2.312 172.322 174.700 -0.110 0.000 1.208 231 T CA -0.484 61.536 62.100 -0.133 0.000 1.080 231 T CB 1.632 70.194 68.868 -0.511 0.000 1.180 231 T HN 0.507 nan 8.240 nan 0.000 0.469 232 P HA 0.199 nan 4.420 nan 0.000 0.245 232 P C -0.305 176.957 177.300 -0.063 0.000 1.206 232 P CA -0.091 62.977 63.100 -0.053 0.000 0.781 232 P CB 0.254 31.936 31.700 -0.030 0.000 0.994 233 N N 1.408 120.049 118.700 -0.099 0.000 2.426 233 N HA 0.470 5.204 4.740 -0.009 0.000 0.257 233 N C -0.393 175.066 175.510 -0.085 0.000 1.002 233 N CA 0.027 53.027 53.050 -0.082 0.000 0.942 233 N CB 1.639 40.075 38.487 -0.084 0.000 1.112 233 N HN 0.107 nan 8.380 nan 0.000 0.499 234 A N 2.001 124.801 122.820 -0.033 0.000 2.582 234 A HA 0.507 4.822 4.320 -0.009 0.000 0.297 234 A C -1.392 176.215 177.584 0.039 0.000 1.059 234 A CA -0.633 51.408 52.037 0.006 0.000 0.705 234 A CB 0.720 19.710 19.000 -0.018 0.000 1.279 234 A HN 0.391 nan 8.150 nan 0.000 0.404 235 I N 1.777 122.412 120.570 0.108 0.000 2.312 235 I HA 0.387 4.551 4.170 -0.009 0.000 0.290 235 I C -0.074 176.115 176.117 0.121 0.000 1.008 235 I CA -0.298 61.070 61.300 0.114 0.000 1.226 235 I CB 1.596 39.684 38.000 0.147 0.000 1.371 235 I HN 0.353 nan 8.210 nan 0.000 0.468 236 V N 7.061 126.995 119.914 0.033 0.000 2.406 236 V HA 0.430 4.545 4.120 -0.009 0.000 0.272 236 V C 0.589 176.657 176.094 -0.043 0.000 1.043 236 V CA -0.173 62.109 62.300 -0.028 0.000 0.915 236 V CB 0.795 32.581 31.823 -0.061 0.000 0.988 236 V HN 0.893 nan 8.190 nan 0.000 0.466 237 T N 3.361 117.843 114.554 -0.121 0.000 2.765 237 T HA 0.355 4.699 4.350 -0.009 0.000 0.251 237 T C 0.032 174.589 174.700 -0.238 0.000 1.027 237 T CA -0.698 61.302 62.100 -0.167 0.000 1.030 237 T CB 0.617 69.342 68.868 -0.238 0.000 1.935 237 T HN 0.458 nan 8.240 nan 0.000 0.563 238 K N 1.380 121.613 120.400 -0.279 0.000 2.300 238 K HA 0.435 4.750 4.320 -0.009 0.000 0.264 238 K C 0.715 177.180 176.600 -0.224 0.000 1.083 238 K CA 0.263 56.436 56.287 -0.190 0.000 0.958 238 K CB 0.045 32.491 32.500 -0.090 0.000 1.318 238 K HN 0.942 nan 8.250 nan 0.000 0.448 239 G N 3.392 112.084 108.800 -0.179 0.000 2.254 239 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.225 239 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.225 239 G C -0.027 174.842 174.900 -0.052 0.000 1.003 239 G CA 0.494 45.551 45.100 -0.071 0.000 0.622 239 G HN 0.831 nan 8.290 nan 0.000 0.507 240 H N -0.736 118.250 119.070 -0.138 0.000 2.933 240 H HA 0.793 5.346 4.556 -0.004 0.000 0.310 240 H C -0.286 174.893 175.328 -0.248 0.000 1.351 240 H CA -0.407 55.508 56.048 -0.221 0.000 1.137 240 H CB 0.815 30.416 29.762 -0.267 0.000 1.853 240 H HN 0.738 nan 8.280 nan 0.000 0.539 241 R N 0.037 120.421 120.500 -0.194 0.000 2.855 241 R HA 0.636 4.971 4.340 -0.009 0.000 0.266 241 R C -1.984 174.118 176.300 -0.331 0.000 1.034 241 R CA -0.890 55.096 56.100 -0.190 0.000 0.944 241 R CB 1.721 31.954 30.300 -0.111 0.000 1.219 241 R HN 0.237 nan 8.270 nan 0.000 0.474 242 F N 1.154 121.154 119.950 0.084 0.000 2.430 242 F HA 0.306 4.825 4.527 -0.014 0.000 0.362 242 F C -0.458 175.371 175.800 0.048 0.000 1.103 242 F CA -0.719 57.346 58.000 0.108 0.000 1.045 242 F CB 1.539 40.621 39.000 0.136 0.000 1.276 242 F HN 0.396 nan 8.300 nan 0.000 0.444 243 D N 4.007 124.501 120.400 0.157 0.000 2.382 243 D HA 0.333 4.967 4.640 -0.009 0.000 0.245 243 D C 0.095 176.397 176.300 0.003 0.000 1.120 243 D CA 0.432 54.441 54.000 0.014 0.000 0.890 243 D CB 1.556 42.366 40.800 0.016 0.000 1.201 243 D HN 0.323 nan 8.370 nan 0.000 0.433 244 I N 2.106 122.551 120.570 -0.208 0.000 2.436 244 I HA 0.282 4.447 4.170 -0.009 0.000 0.289 244 I C -0.777 175.148 176.117 -0.321 0.000 1.010 244 I CA -0.784 60.449 61.300 -0.113 0.000 1.098 244 I CB 1.030 39.015 38.000 -0.025 0.000 1.266 244 I HN 0.208 nan 8.210 nan 0.000 0.434 245 Y N 3.363 123.704 120.300 0.068 0.000 2.633 245 Y HA 0.746 5.292 4.550 -0.006 0.000 0.339 245 Y C 0.417 176.347 175.900 0.050 0.000 1.045 245 Y CA -0.940 57.191 58.100 0.053 0.000 1.098 245 Y CB 1.555 40.044 38.460 0.049 0.000 1.296 245 Y HN 0.559 nan 8.280 nan 0.000 0.494 246 A N 0.343 123.296 122.820 0.221 0.000 2.271 246 A HA 0.719 5.033 4.320 -0.009 0.000 0.288 246 A C 0.516 178.172 177.584 0.120 0.000 1.094 246 A CA 0.333 52.449 52.037 0.132 0.000 0.828 246 A CB -0.023 19.033 19.000 0.094 0.000 1.091 246 A HN 0.913 nan 8.150 nan 0.000 0.493 247 G N -0.907 107.946 108.800 0.087 0.000 3.019 247 G HA2 0.540 4.494 3.960 -0.009 0.000 0.152 247 G HA3 0.540 4.494 3.960 -0.009 0.000 0.152 247 G C -0.597 174.334 174.900 0.051 0.000 1.320 247 G CA -0.037 45.105 45.100 0.070 0.000 1.013 247 G HN 0.766 nan 8.290 nan 0.000 0.593 248 T N 2.363 116.942 114.554 0.043 0.000 2.864 248 T HA 0.512 4.856 4.350 -0.009 0.000 0.299 248 T C -2.617 172.101 174.700 0.031 0.000 1.011 248 T CA -0.552 61.568 62.100 0.033 0.000 0.975 248 T CB 1.926 70.811 68.868 0.028 0.000 0.962 248 T HN 0.133 nan 8.240 nan 0.000 0.448 249 P HA 0.073 nan 4.420 nan 0.000 0.269 249 P C 0.156 177.469 177.300 0.021 0.000 1.205 249 P CA -0.320 62.793 63.100 0.023 0.000 0.780 249 P CB 0.481 32.191 31.700 0.017 0.000 0.858 250 L N 0.391 121.626 121.223 0.019 0.000 2.483 250 L HA 0.048 4.382 4.340 -0.009 0.000 0.277 250 L C 1.804 178.683 176.870 0.015 0.000 1.248 250 L CA 0.630 55.481 54.840 0.018 0.000 0.825 250 L CB -0.328 41.741 42.059 0.017 0.000 1.096 250 L HN 0.496 nan 8.230 nan 0.000 0.512 251 T N -1.818 112.744 114.554 0.014 0.000 3.272 251 T HA -0.011 4.333 4.350 -0.009 0.000 0.247 251 T C 1.354 176.060 174.700 0.010 0.000 0.990 251 T CA 0.390 62.497 62.100 0.012 0.000 1.213 251 T CB 0.105 68.981 68.868 0.012 0.000 1.124 251 T HN 0.695 nan 8.240 nan 0.000 0.401 252 E N 0.504 120.710 120.200 0.010 0.000 2.076 252 E HA 0.146 4.490 4.350 -0.009 0.000 0.190 252 E C 0.753 177.358 176.600 0.009 0.000 0.979 252 E CA 0.437 56.842 56.400 0.009 0.000 0.807 252 E CB -0.031 29.674 29.700 0.009 0.000 0.761 252 E HN 0.521 nan 8.360 nan 0.000 0.454 253 L N 2.121 123.350 121.223 0.010 0.000 3.713 253 L HA -0.290 4.045 4.340 -0.009 0.000 0.499 253 L C -0.060 176.815 176.870 0.008 0.000 1.281 253 L CA 0.573 55.419 54.840 0.010 0.000 0.796 253 L CB -1.420 40.644 42.059 0.008 0.000 1.535 253 L HN 0.525 nan 8.230 nan 0.000 0.851 254 E N 0.000 120.205 120.200 0.009 0.000 2.725 254 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 254 E CA 0.000 56.405 56.400 0.008 0.000 0.976 254 E CB 0.000 29.705 29.700 0.008 0.000 0.812 254 E HN 0.000 nan 8.360 nan 0.000 0.440